++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 19:18:30 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: ./2g0t-2.7-parrot-mrncs/2g0t-2.7-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2g0t-2.7-parrot-mrncs/2g0t-2.7-parrot-mrncs.ins Phases from ./2g0t-2.7-parrot-mrncs/2g0t-2.7-parrot-mrncs.phi Native data from ./2g0t-2.7-parrot-mrncs/2g0t-2.7-parrot-mrncs.hkl Listing output to ./2g0t-2.7-parrot-mrncs/2g0t-2.7-parrot-mrncs.lst Phases output to ./2g0t-2.7-parrot-mrncs/2g0t-2.7-parrot-mrncs.phs Poly-Ala trace output to ./2g0t-2.7-parrot-mrncs/2g0t-2.7-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 41 3 2 Allowed origin shift code: 14 34510 Reflections read from file ./2g0t-2.7-parrot-mrncs/2g0t-2.7-parrot-mrncs.phi 34510 Reflections read from file ./2g0t-2.7-parrot-mrncs/2g0t-2.7-parrot-mrncs.hkl 34510 Unique data, highest resolution = 2.670 Angstroms Anisotropic scaling: intensities multiplied by 0.000000h^2 +0.000000k^2 +0.000000l^2 +0.000000kl +0.000000hl +0.000000hk 43 Reflections with d > 2.870 and 0 in range 2.870 > d > 2.670 added Density sharpening factor set to 0.00 Fourier grid = 256 x 256 x 33 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.723 = 0.297, Contrast = 0.534, Connect. = 0.713 for dens.mod. cycle 1 = 0.300, Contrast = 0.438, Connect. = 0.631 for dens.mod. cycle 2 = 0.300, Contrast = 0.552, Connect. = 0.677 for dens.mod. cycle 3 = 0.300, Contrast = 0.634, Connect. = 0.700 for dens.mod. cycle 4 = 0.300, Contrast = 0.689, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.724, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.749, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.767, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.780, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.789, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2873 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 600 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 4.716 1.535 0.514 0.454 0.833 0.667 N 1.042 B: 15 7.292 1.799 0.320 0.323 0.786 0.500 CB 1.270 C: 9 5.465 1.667 0.508 0.366 0.875 0.500 CB 1.014 D: 6 2.658 1.435 0.230 0.439 0.800 0.600 CB 0.896 E: 12 12.294 1.780 0.456 0.874 0.909 0.636 CB 1.145 F: 13 10.738 1.814 0.746 0.846 0.833 0.750 CB 0.872 G: 13 10.385 1.546 0.990 0.704 0.750 0.583 CB 1.079 13 residues pruned to eliminate duplicates H: 8 5.890 1.776 0.418 0.454 1.000 0.714 CB 0.926 I: 7 7.990 1.689 0.819 0.598 1.000 0.833 CB 0.967 J: 17 7.459 1.715 0.376 0.270 0.875 0.438 CB 1.172 K: 15 14.670 1.569 0.922 0.734 0.929 0.571 CB 1.135 13 residues pruned to eliminate duplicates L: 17 12.496 1.682 0.411 0.613 0.875 0.688 CB 1.352 M: 7 5.796 1.604 1.031 0.393 0.833 0.667 CB 0.976 7 residues pruned to eliminate duplicates N: 6 3.200 1.503 0.258 0.569 1.000 0.400 CB 0.708 O: 13 10.011 1.683 0.476 0.416 0.917 0.417 O 1.385 9 residues pruned to eliminate duplicates P: 10 7.719 1.750 0.372 0.496 0.778 0.444 O 1.383 Q: 7 7.531 1.938 0.737 0.360 0.833 0.667 CB 1.275 R: 9 12.583 1.781 0.733 0.812 1.000 0.625 O 1.099 S: 15 17.446 1.667 0.786 0.890 0.929 0.643 CB 1.213 T: 8 5.194 1.690 0.444 0.658 0.857 0.571 CB 0.810 U: 12 9.036 1.643 1.004 0.293 0.818 0.636 N 1.275 V: 10 12.756 1.603 0.592 0.880 1.000 1.000 O 1.207 W: 9 7.056 1.727 0.775 0.416 0.625 0.375 N 1.422 5 residues pruned to eliminate duplicates X: 18 16.969 1.637 0.734 0.886 0.882 0.529 CB 1.186 Y: 6 11.725 1.717 0.780 0.821 1.000 0.600 N 1.299 Z: 9 4.628 1.623 0.336 0.463 0.750 0.500 CB 1.045 Z: 10 7.281 1.682 0.451 0.463 1.000 0.778 CB 1.033 8 residues pruned to eliminate duplicates Z: 16 25.162 1.742 1.104 0.863 1.000 0.933 CB 1.301 15 residues pruned to eliminate duplicates Z: 12 19.678 1.561 0.975 0.874 1.000 0.909 CB 1.400 Z: 9 12.653 1.769 1.032 0.871 0.875 0.625 CB 1.037 Z: 14 5.023 1.644 0.331 0.251 0.769 0.385 O 1.103 Z: 10 6.850 1.658 0.840 0.318 0.667 0.333 N 1.372 10 residues pruned to eliminate duplicates Z: 11 24.724 1.833 0.980 0.876 1.000 0.900 O 1.566 12 residues pruned to eliminate duplicates Z: 15 13.174 1.565 0.700 0.913 1.000 0.929 CB 0.936 Z: 14 14.182 1.572 1.201 0.866 0.846 0.692 CB 0.984 9 residues pruned to eliminate duplicates Z: 6 5.207 1.425 0.918 0.401 1.000 0.400 CB 0.945 Z: 17 16.318 1.623 0.839 0.869 0.938 0.750 CB 1.065 17 residues pruned to eliminate duplicates Z: 12 13.286 1.478 0.958 0.801 0.909 0.727 CB 1.170 Z: 14 6.065 1.539 0.408 0.273 0.769 0.385 O 1.305 7 residues pruned to eliminate duplicates Z: 16 15.237 1.764 0.549 0.769 0.800 0.533 O 1.419 Z: 8 12.870 1.633 1.129 0.818 0.857 0.714 O 1.239 8 residues pruned to eliminate duplicates Z: 7 3.772 1.441 0.932 0.374 0.833 0.500 N 0.759 Z: 8 8.620 1.637 0.764 0.832 1.000 0.714 CB 0.847 8 residues pruned to eliminate duplicates Z: 6 4.075 1.612 0.487 0.662 1.000 0.400 CB 0.654 6 1.646 1.606 0.565 0.855 1.000 0.800 CB 0.216 ? Z: 17 9.177 1.692 0.935 0.355 0.750 0.438 CB 1.093 11 residues pruned to eliminate duplicates Z: 8 6.659 1.563 0.889 0.376 0.857 0.429 CB 1.136 Z: 7 7.644 1.771 0.406 0.495 1.000 0.500 CB 1.259 7 residues pruned to eliminate duplicates 7 1.497 1.407 0.439 0.310 0.667 0.500 CB 0.559 ? Z: 15 9.014 1.683 0.598 0.419 0.786 0.500 CB 1.241 17 residues pruned to eliminate duplicates Z: 9 3.715 1.458 0.475 0.246 0.875 0.500 CB 0.936 9 residues pruned to eliminate duplicates Z: 9 4.963 1.554 0.310 0.829 0.750 0.625 CB 0.865 Z: 10 3.894 1.346 0.448 0.373 0.778 0.444 CB 0.981 Z: 11 18.088 1.619 0.974 0.795 1.000 0.800 CB 1.382 11 residues pruned to eliminate duplicates Z: 6 4.163 1.365 0.727 0.483 0.800 0.800 CB 1.004 Z: 6 5.765 1.489 0.543 0.745 0.800 0.600 CB 1.127 Z: 16 22.759 1.725 0.906 0.877 0.933 0.800 CB 1.391 16 residues pruned to eliminate duplicates Z: 9 9.308 1.785 0.677 0.537 1.000 0.625 CB 1.060 8 residues pruned to eliminate duplicates Z: 8 7.693 1.501 0.658 0.800 1.000 1.000 CB 0.898 7 residues pruned to eliminate duplicates Z: 9 4.863 1.560 0.381 0.328 0.750 0.375 O 1.285 Z: 12 7.216 1.670 0.559 0.621 0.727 0.273 CB 1.024 5 residues pruned to eliminate duplicates 6 1.824 1.665 0.282 0.294 0.400 0.400 CB 1.203 ? Z: 16 23.990 1.717 1.006 0.856 1.000 0.800 O 1.326 16 residues pruned to eliminate duplicates Z: 11 11.779 1.660 0.630 0.804 0.800 0.700 CA 1.319 6 residues pruned to eliminate duplicates Z: 6 2.223 1.584 0.591 0.292 0.400 0.400 CB 1.245 Z: 6 3.054 1.603 0.405 0.384 0.800 0.600 CB 0.858 Z: 16 19.002 1.616 0.875 0.877 1.000 0.867 O 1.176 16 residues pruned to eliminate duplicates Z: 8 3.684 1.416 0.151 0.714 0.857 0.571 CB 0.822 Z: 17 19.600 1.670 0.785 0.851 0.938 0.750 CB 1.298 17 residues pruned to eliminate duplicates Z: 15 14.636 1.641 0.618 0.830 0.929 0.643 CB 1.193 10 residues pruned to eliminate duplicates Z: 12 11.028 1.651 0.542 0.861 1.000 0.727 CB 0.959 12 residues pruned to eliminate duplicates Z: 8 9.582 1.766 0.327 0.872 1.000 0.714 CB 1.126 Z: 6 6.032 1.627 0.262 0.770 1.000 0.800 CB 1.034 Z: 11 9.147 1.690 0.767 0.881 0.900 0.800 CB 0.779 8 residues pruned to eliminate duplicates Z: 17 23.743 1.723 0.931 0.889 1.000 0.562 N 1.284 18 residues pruned to eliminate duplicates Z: 18 9.436 1.628 0.701 0.259 0.882 0.471 CB 1.235 11 residues pruned to eliminate duplicates Z: 16 17.637 1.670 0.710 0.882 1.000 0.733 O 1.154 16 residues pruned to eliminate duplicates Z: 17 17.048 1.657 0.820 0.809 0.812 0.625 O 1.329 17 residues pruned to eliminate duplicates Z: 11 8.012 1.723 0.614 0.487 0.900 0.600 CB 1.026 11 residues pruned to eliminate duplicates Z: 8 8.859 1.709 0.429 0.843 1.000 0.857 CB 1.021 8 residues pruned to eliminate duplicates Z: 6 4.963 1.558 0.635 0.616 0.600 0.400 O 1.302 Z: 9 17.600 1.791 1.094 0.867 1.000 0.750 O 1.214 9 residues pruned to eliminate duplicates Z: 9 11.091 1.657 0.634 0.925 1.000 1.000 CB 1.017 8 residues pruned to eliminate duplicates Z: 13 16.335 1.787 0.546 0.855 0.917 0.583 CB 1.375 12 residues pruned to eliminate duplicates Z: 6 6.271 1.811 0.426 0.662 0.800 0.600 CB 1.168 6 residues pruned to eliminate duplicates Z: 9 10.063 1.564 0.497 0.876 1.000 0.875 CB 1.105 9 residues pruned to eliminate duplicates Z: 6 2.395 1.263 0.264 0.531 0.800 0.400 N 0.813 Z: 12 6.088 1.848 0.187 0.344 0.818 0.545 CB 1.213 Z: 14 19.150 1.702 0.864 0.866 0.923 0.538 CB 1.327 14 residues pruned to eliminate duplicates Z: 11 9.812 1.775 0.657 0.838 1.000 0.600 CB 0.789 11 residues pruned to eliminate duplicates Z: 11 12.372 1.598 0.636 0.864 1.000 0.800 CB 1.097 Z: 8 7.647 1.662 0.477 0.616 0.857 0.857 N 1.232 8 residues pruned to eliminate duplicates Z: 12 9.943 1.681 0.709 0.458 1.000 0.545 CB 1.090 Z: 11 6.340 1.386 0.883 0.684 0.800 0.200 N 0.811 10 residues pruned to eliminate duplicates Z: 9 9.483 1.718 0.598 0.865 0.875 0.875 CB 1.022 9 residues pruned to eliminate duplicates Z: 7 10.187 1.865 0.507 0.761 1.000 0.833 CB 1.173 Z: 6 4.928 1.735 0.213 0.457 0.800 0.600 O 1.368 Z: 6 3.354 1.526 0.410 0.568 1.000 0.800 CB 0.653 Z: 13 15.839 1.647 0.793 0.895 1.000 0.917 N 1.110 9 residues pruned to eliminate duplicates Z: 7 4.909 1.576 0.319 0.644 0.667 0.500 CB 1.264 Z: 12 13.083 1.564 0.765 0.785 0.909 0.545 CB 1.223 12 residues pruned to eliminate duplicates Z: 11 7.682 1.496 0.489 0.737 0.800 0.600 O 1.102 Z: 7 2.259 1.505 0.260 0.557 1.000 0.833 CB 0.460 Z: 11 12.253 1.680 0.466 0.830 0.900 0.800 O 1.313 10 residues pruned to eliminate duplicates Z: 10 2.436 1.398 0.466 0.240 0.667 0.333 CB 0.803 Z: 15 10.709 1.627 0.365 0.860 1.000 0.643 CB 0.948 10 residues pruned to eliminate duplicates Z: 16 8.098 1.616 0.510 0.512 0.667 0.600 CB 1.270 9 residues pruned to eliminate duplicates Z: 13 8.655 1.617 0.839 0.389 0.833 0.417 CB 1.133 11 residues pruned to eliminate duplicates Z: 10 5.504 1.626 0.219 0.557 0.889 0.556 CB 0.985 6 residues pruned to eliminate duplicates Z: 9 5.475 1.334 0.789 0.346 1.000 0.375 N 0.959 Z: 7 8.894 1.704 0.350 0.796 1.000 0.833 CB 1.218 8 residues pruned to eliminate duplicates Z: 7 2.817 1.128 0.965 0.637 0.833 0.667 CB 0.548 Z: 10 4.999 1.550 0.311 0.475 0.778 0.667 N 1.081 Z: 13 14.969 1.684 0.640 0.840 1.000 0.667 CB 1.167 13 residues pruned to eliminate duplicates Z: 14 5.573 1.525 0.426 0.580 0.692 0.308 CB 0.951 Z: 13 14.699 1.655 0.909 0.869 0.917 0.667 CB 1.070 13 residues pruned to eliminate duplicates Z: 8 6.412 1.630 0.623 0.386 0.857 0.714 O 1.206 Z: 13 9.466 1.629 0.443 0.587 0.833 0.417 N 1.283 13 residues pruned to eliminate duplicates Z: 7 5.718 1.615 0.877 0.723 0.667 0.167 CB 0.944 7 residues pruned to eliminate duplicates Z: 8 3.381 1.403 0.177 0.368 0.857 0.714 N 1.041 Z: 12 15.072 1.774 0.744 0.907 0.909 0.909 CB 1.148 12 residues pruned to eliminate duplicates Z: 7 4.553 1.691 0.259 0.363 0.833 0.500 N 1.214 Z: 11 9.417 1.479 0.555 0.790 0.900 0.800 N 1.115 11 residues pruned to eliminate duplicates Z: 6 11.430 1.544 1.116 0.717 1.000 0.600 N 1.285 Z: 8 3.723 1.590 0.561 0.255 0.714 0.429 CB 1.052 Z: 23 9.021 1.574 0.638 0.390 0.818 0.591 CB 1.025 18 residues pruned to eliminate duplicates Z: 10 3.266 1.515 0.754 0.416 0.667 0.444 CB 0.671 10 residues pruned to eliminate duplicates Z: 9 5.974 1.418 1.143 0.674 0.750 0.500 CB 0.790 8 residues pruned to eliminate duplicates Z: 14 5.952 1.632 0.485 0.258 0.846 0.308 CB 1.062 29 residues pruned to eliminate duplicates Z: 6 2.851 1.266 1.016 0.299 0.600 0.400 CB 1.043 Z: 6 5.885 1.865 0.138 0.537 0.800 0.400 O 1.495 9 residues pruned to eliminate duplicates Z: 15 6.389 1.507 0.465 0.295 0.786 0.286 CB 1.239 Z: 10 20.656 1.783 1.114 0.815 1.000 0.778 O 1.389 14 residues pruned to eliminate duplicates Z: 8 5.513 1.712 0.341 0.411 1.000 0.571 CB 0.996 8 residues pruned to eliminate duplicates Z: 9 15.532 1.601 1.037 0.847 1.000 0.500 O 1.250 9 residues pruned to eliminate duplicates Z: 7 8.038 1.364 0.987 0.770 1.000 0.667 N 0.953 Z: 6 2.732 1.249 0.483 0.602 0.800 0.400 CB 0.748 6 residues pruned to eliminate duplicates 6 1.967 1.630 0.918 0.826 1.000 0.800 CB 0.212 ? Z: 12 10.747 1.533 0.832 0.880 1.000 0.818 CB 0.836 12 residues pruned to eliminate duplicates Z: 7 14.706 1.769 1.042 0.818 1.000 0.667 O 1.261 7 residues pruned to eliminate duplicates Z: 6 3.381 1.721 0.144 0.275 0.800 0.600 CB 1.239 Z: 14 8.274 1.724 0.641 0.342 0.769 0.385 CB 1.252 Z: 9 3.758 1.510 0.298 0.243 0.750 0.375 O 1.217 9 residues pruned to eliminate duplicates Z: 15 5.236 1.554 0.119 0.426 0.857 0.643 CB 1.014 12 residues pruned to eliminate duplicates Z: 20 8.822 1.553 0.626 0.370 0.842 0.421 CB 1.095 35 residues pruned to eliminate duplicates Z: 9 9.502 1.875 0.584 0.480 1.000 0.625 CB 1.154 7 residues pruned to eliminate duplicates Z: 12 8.245 1.673 0.474 0.447 0.727 0.364 CB 1.464 20 residues pruned to eliminate duplicates Z: 13 11.094 1.470 0.521 0.806 0.917 0.500 O 1.197 11 residues pruned to eliminate duplicates Z: 15 13.919 1.589 0.644 0.872 1.000 0.786 CB 1.038 15 residues pruned to eliminate duplicates Z: 12 5.001 1.649 0.623 0.192 0.636 0.091 CB 1.280 7 residues pruned to eliminate duplicates Z: 10 3.355 1.352 0.676 0.236 0.778 0.444 N 0.862 Z: 6 2.636 1.402 0.112 0.437 0.800 0.400 O 1.009 Z: 11 6.553 1.377 0.586 0.698 0.900 0.600 CB 0.880 11 residues pruned to eliminate duplicates Z: 8 3.127 1.596 0.110 0.319 0.857 0.571 CB 0.951 Z: 9 22.147 1.842 1.267 0.828 1.000 0.625 CB 1.412 10 residues pruned to eliminate duplicates Z: 7 8.962 1.727 0.629 0.729 1.000 0.667 O 1.058 Z: 18 12.256 1.598 0.693 0.652 0.824 0.706 CB 1.158 31 residues pruned to eliminate duplicates Z: 9 3.659 1.601 0.178 0.183 0.750 0.500 CB 1.338 Z: 7 3.763 1.423 0.344 0.470 1.000 0.500 N 0.829 Z: 24 6.372 1.365 0.554 0.306 0.739 0.478 CB 1.052 24 residues pruned to eliminate duplicates Z: 11 4.900 1.591 0.508 0.311 0.800 0.400 CB 0.995 Z: 6 2.460 1.200 0.525 0.458 0.800 0.600 CB 0.784 Z: 10 8.824 1.540 0.491 0.779 0.889 0.778 N 1.127 10 residues pruned to eliminate duplicates Z: 10 13.074 1.792 0.848 0.768 0.778 0.556 O 1.335 10 residues pruned to eliminate duplicates Z: 8 5.712 1.637 0.464 0.525 0.857 0.714 N 1.026 8 residues pruned to eliminate duplicates Z: 7 2.184 1.537 0.434 0.347 0.667 0.500 CB 0.716 Z: 8 11.629 1.776 0.604 0.881 1.000 0.857 CB 1.117 9 residues pruned to eliminate duplicates Z: 13 10.254 1.632 0.662 0.760 0.833 0.583 O 1.039 13 residues pruned to eliminate duplicates Z: 14 10.682 1.456 0.547 0.860 1.000 0.692 CB 0.967 14 residues pruned to eliminate duplicates Z: 11 6.659 1.589 0.684 0.629 0.700 0.300 CB 0.995 11 residues pruned to eliminate duplicates Z: 10 8.424 1.578 0.286 0.854 1.000 0.667 O 1.022 10 residues pruned to eliminate duplicates Z: 7 8.424 1.701 0.754 0.722 0.833 0.667 CB 1.131 4 residues pruned to eliminate duplicates Z: 6 4.262 1.582 0.727 0.594 0.800 0.600 CB 0.797 Z: 7 2.174 1.436 0.321 0.469 0.833 0.500 CB 0.579 Z: 6 2.933 1.524 -0.093 0.762 1.000 0.800 CB 0.752 Z: 9 3.701 1.497 0.355 0.364 0.875 0.750 CB 0.853 Z: 13 6.181 1.712 0.607 0.238 0.833 0.667 CB 1.054 16 residues pruned to eliminate duplicates Z: 14 19.306 1.647 0.777 0.821 1.000 0.692 CA 1.385 12 residues pruned to eliminate duplicates Z: 11 4.954 1.481 0.768 0.449 0.900 0.500 CB 0.701 7 residues pruned to eliminate duplicates Z: 7 4.230 1.585 0.598 0.763 1.000 0.500 CB 0.540 7 residues pruned to eliminate duplicates Z: 12 3.319 1.552 0.273 0.332 0.727 0.364 CB 0.837 Z: 10 6.116 1.535 0.540 0.515 0.889 0.556 CB 0.956 6 residues pruned to eliminate duplicates Z: 12 9.680 1.385 0.888 0.813 0.818 0.545 N 1.039 12 residues pruned to eliminate duplicates Z: 8 2.062 1.223 0.310 0.374 0.714 0.286 N 0.779 Z: 16 4.617 1.448 0.784 0.255 0.600 0.200 CB 1.019 Z: 15 18.204 1.684 0.972 0.762 0.857 0.429 CB 1.355 16 residues pruned to eliminate duplicates Z: 6 2.691 1.620 -0.026 0.480 0.800 0.800 CB 0.972 Z: 10 8.522 1.724 0.499 0.837 0.889 0.889 CB 0.925 10 residues pruned to eliminate duplicates Z: 9 4.483 1.579 0.258 0.337 0.875 0.625 N 1.089 Z: 8 3.956 1.541 0.299 0.646 0.714 0.429 CB 0.913 6 residues pruned to eliminate duplicates Z: 7 7.996 1.664 0.288 0.801 1.000 0.667 CB 1.170 7 residues pruned to eliminate duplicates Z: 7 4.561 1.534 0.603 0.246 0.833 0.500 CB 1.219 Z: 20 5.571 1.563 0.456 0.373 0.684 0.368 CB 0.940 20 residues pruned to eliminate duplicates Z: 9 6.289 1.448 0.622 0.767 0.875 0.875 CB 0.854 9 residues pruned to eliminate duplicates Z: 13 5.287 1.604 0.242 0.561 0.750 0.500 CB 0.963 10 residues pruned to eliminate duplicates Z: 13 7.535 1.544 0.548 0.560 0.833 0.500 CB 1.030 13 residues pruned to eliminate duplicates Z: 14 5.269 1.618 0.430 0.300 0.692 0.385 CB 1.140 9 residues pruned to eliminate duplicates Z: 8 6.804 1.338 0.350 0.805 1.000 0.571 O 1.091 8 residues pruned to eliminate duplicates Z: 6 8.267 1.737 0.601 0.682 1.000 0.800 CB 1.124 6 residues pruned to eliminate duplicates Z: 6 7.390 1.612 0.315 0.740 1.000 0.800 CB 1.258 7 1.635 1.210 -0.132 0.434 0.833 0.667 CB 0.817 ? Z: 9 6.516 1.437 0.804 0.488 0.875 0.500 N 1.028 12 residues pruned to eliminate duplicates Z: 13 17.872 1.747 0.699 0.875 1.000 1.000 CB 1.264 13 residues pruned to eliminate duplicates Z: 6 2.769 1.410 0.380 0.277 0.800 0.600 N 1.024 Z: 11 6.489 1.519 0.645 0.394 0.900 0.600 CB 1.020 8 residues pruned to eliminate duplicates Z: 7 3.979 1.468 0.362 0.360 0.833 0.333 CB 1.133 Z: 6 3.866 1.408 0.772 0.293 1.000 0.400 N 0.874 Z: 12 8.011 1.342 0.659 0.644 0.818 0.273 N 1.159 Z: 8 7.100 1.530 0.449 0.835 0.714 0.571 CB 1.270 7 residues pruned to eliminate duplicates Z: 7 2.127 1.304 0.137 0.407 0.667 0.500 N 0.969 Z: 7 3.267 1.555 0.667 0.725 0.833 0.833 CB 0.504 Z: 17 18.598 1.633 0.983 0.802 0.938 0.375 CB 1.176 19 residues pruned to eliminate duplicates Z: 7 5.630 1.383 0.378 0.678 1.000 0.833 CB 1.024 Z: 7 2.775 1.518 0.446 0.236 0.667 0.333 CB 1.052 Z: 8 9.787 1.724 0.669 0.904 1.000 0.571 CB 0.915 8 residues pruned to eliminate duplicates Z: 7 6.571 1.689 0.583 0.904 1.000 1.000 CB 0.715 6 residues pruned to eliminate duplicates Z: 15 6.871 1.297 0.365 0.640 0.929 0.500 CB 0.979 Z: 8 2.757 1.518 0.378 0.555 0.714 0.714 CB 0.661 8 residues pruned to eliminate duplicates Z: 7 2.289 1.645 0.393 0.237 0.667 0.667 CB 0.829 Z: 15 9.550 1.582 0.628 0.424 0.786 0.500 O 1.366 10 residues pruned to eliminate duplicates Z: 9 2.538 1.359 0.629 0.183 0.625 0.375 N 0.950 Z: 8 2.474 1.446 0.163 0.334 0.857 0.571 CB 0.777 7 1.563 1.375 0.197 0.454 0.667 0.333 CB 0.610 ? Z: 15 12.564 1.666 0.477 0.784 0.857 0.571 O 1.240 15 residues pruned to eliminate duplicates Z: 7 5.401 1.724 0.314 0.351 0.833 0.500 CB 1.372 Z: 12 5.061 1.338 0.835 0.366 0.727 0.364 CB 0.987 Z: 14 12.141 1.743 0.450 0.851 0.769 0.462 O 1.282 14 residues pruned to eliminate duplicates Z: 6 4.993 1.444 0.306 0.485 1.000 1.000 O 1.202 Z: 6 3.407 1.724 0.196 0.322 0.600 0.400 N 1.499 Z: 8 3.031 1.496 0.161 0.479 0.857 0.571 CB 0.786 4 residues pruned to eliminate duplicates Z: 12 4.341 1.569 0.294 0.442 0.727 0.545 CB 0.941 Z: 13 5.145 1.668 0.759 0.075 0.667 0.083 CB 1.320 4 residues pruned to eliminate duplicates Z: 12 11.843 1.746 0.525 0.884 1.000 0.818 CB 0.969 12 residues pruned to eliminate duplicates Z: 6 3.851 1.337 0.529 0.768 1.000 1.000 CB 0.665 Z: 8 3.331 1.407 0.585 0.214 0.714 0.286 CB 1.108 Z: 12 9.429 1.491 0.672 0.619 0.909 0.545 CB 1.121 12 residues pruned to eliminate duplicates Z: 6 4.867 1.639 0.257 0.542 0.800 0.600 N 1.267 Z: 7 4.983 1.472 0.744 0.697 1.000 0.833 CB 0.662 6 residues pruned to eliminate duplicates Z: 10 3.388 1.460 0.270 0.862 1.000 0.889 CB 0.447 Z: 8 2.699 1.387 -0.004 0.243 0.857 0.286 O 1.159 8 residues pruned to eliminate duplicates Z: 14 7.049 1.607 0.500 0.353 0.769 0.385 N 1.237 14 residues pruned to eliminate duplicates Z: 11 5.889 1.752 0.246 0.266 0.900 0.500 CB 1.237 9 residues pruned to eliminate duplicates 8 1.998 1.258 0.060 0.355 0.857 0.571 O 0.773 ? 462 residues left after pruning, divided into chains as follows: A: 15 B: 16 C: 17 D: 18 E: 17 F: 12 G: 16 H: 10 I: 6 J: 14 K: 15 L: 6 M: 7 N: 6 O: 24 P: 19 Q: 6 R: 9 S: 7 T: 13 U: 10 V: 21 W: 7 X: 7 Y: 19 Z: 15 Z: 7 Z: 19 Z: 6 Z: 15 Z: 13 Z: 21 Z: 31 Z: 18 CC for partial structure against native data = 28.99 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.560, Connect. = 0.660 for dens.mod. cycle 1 = 0.300, Contrast = 0.676, Connect. = 0.699 for dens.mod. cycle 2 = 0.300, Contrast = 0.805, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.831, Connect. = 0.741 for dens.mod. cycle 4 = 0.300, Contrast = 0.849, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.854, Connect. = 0.747 for dens.mod. cycle 6 = 0.300, Contrast = 0.860, Connect. = 0.749 for dens.mod. cycle 7 = 0.300, Contrast = 0.861, Connect. = 0.751 for dens.mod. cycle 8 = 0.300, Contrast = 0.863, Connect. = 0.752 for dens.mod. cycle 9 = 0.300, Contrast = 0.863, Connect. = 0.753 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2811 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 570 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 15.689 1.845 0.420 0.885 1.000 0.909 CB 1.304 B: 15 23.124 1.942 0.759 0.872 0.929 0.929 CB 1.421 C: 13 18.129 1.938 0.562 0.769 1.000 0.667 O 1.363 13 residues pruned to eliminate duplicates D: 10 11.208 2.004 0.605 0.477 0.889 0.778 CB 1.337 E: 14 7.989 1.658 0.606 0.418 0.846 0.385 N 1.071 F: 14 18.686 1.926 0.692 0.826 0.923 0.846 CB 1.299 G: 18 23.611 1.880 0.628 0.874 1.000 0.765 CB 1.361 H: 15 13.467 1.767 0.672 0.794 0.929 0.571 CB 1.014 I: 9 7.999 1.817 0.810 0.429 0.750 0.625 CB 1.234 J: 10 16.126 2.040 0.317 0.822 1.000 0.778 CB 1.513 K: 18 24.356 1.885 0.627 0.841 0.941 0.588 CB 1.526 L: 15 21.091 1.737 0.943 0.832 0.929 0.500 CB 1.350 M: 12 18.015 1.808 0.634 0.847 1.000 0.727 CB 1.364 N: 9 12.587 2.005 0.113 0.906 1.000 1.000 CB 1.418 O: 10 16.581 1.845 0.473 0.872 1.000 0.889 N 1.482 9 residues pruned to eliminate duplicates P: 16 27.122 2.024 0.524 0.938 1.000 0.867 O 1.579 17 residues pruned to eliminate duplicates Q: 11 8.190 1.922 0.592 0.480 0.800 0.700 CB 1.080 R: 15 9.307 1.964 0.136 0.356 0.929 0.643 CB 1.403 S: 19 7.401 1.797 0.507 0.312 0.778 0.444 CB 1.019 14 residues pruned to eliminate duplicates T: 13 16.756 1.874 0.903 0.849 0.917 0.417 CB 1.097 13 residues pruned to eliminate duplicates U: 10 16.965 1.960 0.430 0.839 1.000 0.889 CB 1.506 10 residues pruned to eliminate duplicates V: 18 16.794 1.864 0.333 0.841 0.882 0.824 O 1.386 18 residues pruned to eliminate duplicates W: 12 11.875 1.930 0.600 0.829 0.818 0.818 CB 1.067 12 residues pruned to eliminate duplicates X: 12 9.159 1.743 0.784 0.742 0.818 0.545 CB 0.874 6 residues pruned to eliminate duplicates Y: 9 12.966 2.074 0.457 0.871 1.000 0.875 CB 1.107 Z: 17 22.944 1.871 0.519 0.894 1.000 0.875 CB 1.448 Z: 25 10.205 1.847 0.520 0.304 0.750 0.375 CB 1.231 Z: 10 10.386 1.881 0.316 0.551 0.889 0.556 CB 1.497 10 residues pruned to eliminate duplicates Z: 12 9.197 1.758 0.506 0.376 0.818 0.545 N 1.460 12 residues pruned to eliminate duplicates Z: 13 14.509 1.961 0.557 0.826 1.000 0.583 CB 1.035 13 residues pruned to eliminate duplicates Z: 13 20.666 1.973 0.675 0.884 0.917 0.833 CB 1.423 14 residues pruned to eliminate duplicates Z: 17 23.898 1.988 0.730 0.835 0.875 0.500 CB 1.487 17 residues pruned to eliminate duplicates Z: 11 28.313 2.043 0.836 0.898 1.000 1.000 N 1.707 11 residues pruned to eliminate duplicates Z: 10 17.370 1.858 0.506 0.898 1.000 0.889 CB 1.480 10 residues pruned to eliminate duplicates 8 1.714 1.461 0.264 0.204 0.571 0.429 N 0.872 ? Z: 8 3.367 2.144 0.035 0.865 1.000 1.000 CB 0.420 Z: 6 3.742 1.760 0.491 0.362 0.600 0.600 CB 1.233 Z: 9 16.119 2.050 0.500 0.839 1.000 1.000 CB 1.384 9 residues pruned to eliminate duplicates Z: 14 23.200 2.043 0.726 0.858 1.000 0.615 CB 1.344 15 residues pruned to eliminate duplicates Z: 11 8.596 1.622 0.377 0.814 1.000 0.700 CB 0.926 Z: 9 15.649 1.879 0.906 0.782 0.875 0.875 CB 1.377 11 residues pruned to eliminate duplicates Z: 10 18.632 2.040 0.734 0.876 1.000 0.778 CB 1.276 10 residues pruned to eliminate duplicates Z: 15 20.615 1.966 0.543 0.914 1.000 0.786 CB 1.285 15 residues pruned to eliminate duplicates Z: 12 15.466 1.849 0.469 0.851 0.909 0.636 O 1.399 11 residues pruned to eliminate duplicates Z: 13 10.679 1.553 0.502 0.772 0.917 0.667 CB 1.133 11 residues pruned to eliminate duplicates Z: 17 11.602 1.831 0.756 0.637 0.750 0.375 CB 1.058 10 residues pruned to eliminate duplicates Z: 12 9.123 1.529 0.607 0.530 1.000 0.909 N 1.087 Z: 14 19.247 1.775 0.540 0.900 0.923 0.846 CB 1.511 25 residues pruned to eliminate duplicates Z: 12 17.156 1.869 0.518 0.799 1.000 0.545 CB 1.403 12 residues pruned to eliminate duplicates Z: 20 11.691 1.605 0.585 0.707 0.842 0.579 CB 1.037 11 residues pruned to eliminate duplicates Z: 8 6.410 1.444 1.073 0.454 0.857 0.714 CB 0.990 Z: 7 3.016 1.727 0.177 0.201 0.833 0.167 CB 1.037 6 residues pruned to eliminate duplicates Z: 7 14.605 2.042 0.628 0.815 1.000 1.000 CB 1.363 6 residues pruned to eliminate duplicates Z: 16 11.898 1.912 0.398 0.622 0.867 0.667 CB 1.182 17 residues pruned to eliminate duplicates Z: 13 14.299 1.717 0.595 0.759 0.917 0.667 CB 1.306 13 residues pruned to eliminate duplicates Z: 16 22.998 1.995 0.545 0.884 1.000 0.867 CB 1.393 16 residues pruned to eliminate duplicates Z: 16 16.989 1.799 0.376 0.890 1.000 0.933 CB 1.275 16 residues pruned to eliminate duplicates Z: 7 16.098 1.917 0.747 0.896 1.000 1.000 CB 1.405 Z: 8 6.300 1.691 0.456 0.544 0.857 0.714 CB 1.080 8 residues pruned to eliminate duplicates Z: 13 19.570 1.869 0.571 0.894 1.000 0.917 CB 1.380 12 residues pruned to eliminate duplicates Z: 32 12.813 1.816 0.444 0.288 0.806 0.387 CB 1.380 11 residues pruned to eliminate duplicates Z: 10 13.066 1.819 0.629 0.897 1.000 0.889 CB 1.052 Z: 10 7.344 1.777 0.366 0.720 0.889 0.778 CB 0.929 Z: 12 14.045 1.764 0.526 0.881 1.000 0.818 CB 1.139 12 residues pruned to eliminate duplicates Z: 18 28.037 1.958 0.553 0.902 1.000 0.824 O 1.595 18 residues pruned to eliminate duplicates Z: 14 19.936 1.729 0.657 0.871 1.000 0.923 CB 1.408 19 residues pruned to eliminate duplicates Z: 12 8.035 1.829 0.551 0.825 0.909 0.545 CB 0.709 12 residues pruned to eliminate duplicates Z: 12 8.670 1.958 0.108 0.897 1.000 1.000 CB 0.862 8 residues pruned to eliminate duplicates Z: 16 20.331 1.860 0.583 0.918 1.000 0.733 CB 1.257 16 residues pruned to eliminate duplicates Z: 16 7.458 1.823 0.334 0.358 0.733 0.400 CB 1.259 Z: 6 11.874 1.743 0.527 0.842 1.000 1.000 CA 1.487 Z: 14 23.821 1.885 0.729 0.861 1.000 0.769 CB 1.489 14 residues pruned to eliminate duplicates Z: 13 9.727 1.629 0.472 0.927 1.000 0.833 CB 0.821 13 residues pruned to eliminate duplicates Z: 10 6.376 1.728 0.445 0.631 0.778 0.556 CB 0.969 9 residues pruned to eliminate duplicates Z: 19 22.479 1.740 0.833 0.891 1.000 0.722 CB 1.195 18 residues pruned to eliminate duplicates Z: 11 4.297 1.608 0.101 0.515 0.800 0.300 CB 0.945 Z: 14 13.479 1.806 0.547 0.860 0.923 0.769 CB 1.066 13 residues pruned to eliminate duplicates Z: 12 23.456 2.043 0.671 0.907 1.000 0.636 CB 1.473 12 residues pruned to eliminate duplicates Z: 9 22.868 2.118 0.623 0.882 1.000 0.750 CB 1.702 10 residues pruned to eliminate duplicates Z: 6 5.304 1.867 0.040 0.542 1.000 0.800 CB 1.172 Z: 10 11.217 2.014 0.601 0.401 0.778 0.444 CB 1.655 10 residues pruned to eliminate duplicates Z: 7 8.102 1.926 0.583 0.504 0.833 0.833 CB 1.296 7 residues pruned to eliminate duplicates Z: 11 17.038 1.951 0.808 0.818 0.800 0.600 CB 1.448 11 residues pruned to eliminate duplicates Z: 18 25.027 1.824 0.632 0.912 1.000 0.824 CB 1.445 19 residues pruned to eliminate duplicates Z: 16 6.554 1.566 0.437 0.267 0.800 0.333 CB 1.225 9 residues pruned to eliminate duplicates Z: 11 16.427 1.741 0.686 0.842 1.000 0.800 N 1.319 11 residues pruned to eliminate duplicates Z: 17 24.738 1.886 0.759 0.818 0.938 0.562 CB 1.509 17 residues pruned to eliminate duplicates Z: 10 20.834 1.955 0.582 0.903 1.000 1.000 CB 1.600 10 residues pruned to eliminate duplicates Z: 22 7.561 1.830 0.182 0.269 0.810 0.476 CB 1.224 22 residues pruned to eliminate duplicates Z: 8 7.087 1.996 0.456 0.882 1.000 0.857 CB 0.667 Z: 7 6.156 1.661 0.539 0.496 1.000 0.500 CB 0.987 Z: 9 14.224 1.971 0.393 0.866 1.000 0.875 CB 1.341 9 residues pruned to eliminate duplicates Z: 16 19.912 1.742 0.696 0.807 1.000 0.733 CB 1.331 14 residues pruned to eliminate duplicates Z: 13 11.496 1.672 0.451 0.770 0.917 0.750 CB 1.175 11 residues pruned to eliminate duplicates Z: 12 7.072 1.835 0.274 0.429 1.000 0.818 CB 0.982 Z: 7 5.286 1.414 0.983 0.730 0.833 0.667 CB 0.751 Z: 9 4.492 1.672 0.271 0.471 0.750 0.500 CB 1.027 8 residues pruned to eliminate duplicates Z: 8 3.491 1.778 -0.097 0.393 0.714 0.571 CB 1.289 Z: 10 12.573 1.683 0.523 0.899 1.000 1.000 CB 1.169 10 residues pruned to eliminate duplicates Z: 8 6.440 1.593 0.764 0.382 0.857 0.571 O 1.146 Z: 12 11.959 2.014 0.355 0.818 1.000 0.727 CB 1.003 12 residues pruned to eliminate duplicates Z: 15 6.754 1.741 0.527 0.332 0.714 0.357 CB 1.142 11 residues pruned to eliminate duplicates Z: 13 17.098 1.912 0.242 0.936 1.000 1.000 O 1.447 13 residues pruned to eliminate duplicates Z: 13 12.474 1.759 0.486 0.829 0.833 0.583 CB 1.243 13 residues pruned to eliminate duplicates Z: 20 13.603 1.608 0.463 0.775 0.895 0.684 CB 1.163 19 residues pruned to eliminate duplicates Z: 14 12.973 1.927 0.646 0.411 0.769 0.538 CB 1.618 11 residues pruned to eliminate duplicates Z: 13 12.614 1.776 0.521 0.771 0.833 0.750 CB 1.272 13 residues pruned to eliminate duplicates Z: 13 15.646 1.606 0.898 0.903 0.833 0.750 N 1.268 19 residues pruned to eliminate duplicates Z: 26 22.631 1.964 0.663 0.593 0.920 0.560 CB 1.378 24 residues pruned to eliminate duplicates Z: 17 29.947 1.869 0.972 0.928 1.000 0.938 CB 1.422 17 residues pruned to eliminate duplicates Z: 18 24.573 1.871 0.697 0.871 0.941 0.588 N 1.455 16 residues pruned to eliminate duplicates Z: 6 4.066 1.388 -0.021 0.800 1.000 0.600 CA 1.029 Z: 14 16.274 1.736 0.877 0.847 0.846 0.769 N 1.215 14 residues pruned to eliminate duplicates Z: 12 13.468 1.892 0.377 0.798 1.000 0.818 CB 1.201 12 residues pruned to eliminate duplicates Z: 12 4.337 1.485 0.347 0.386 0.727 0.636 N 1.014 12 residues pruned to eliminate duplicates Z: 13 2.180 1.535 0.245 0.317 0.750 0.417 CB 0.537 10 residues pruned to eliminate duplicates Z: 7 9.511 2.026 0.349 0.795 1.000 1.000 CB 1.096 7 residues pruned to eliminate duplicates Z: 8 18.361 2.129 0.371 0.856 1.000 1.000 CB 1.753 9 residues pruned to eliminate duplicates Z: 6 2.095 1.511 0.548 0.737 1.000 0.800 CB 0.324 Z: 10 13.680 1.815 0.538 0.874 0.889 0.667 CB 1.337 10 residues pruned to eliminate duplicates Z: 7 2.956 1.697 0.357 0.363 0.667 0.333 CB 0.911 7 residues pruned to eliminate duplicates Z: 6 2.999 1.663 0.008 0.658 0.800 0.800 CB 0.864 6 0.134 1.992 0.929 0.834 1.000 1.000 CB 0.012 ? Z: 15 12.898 1.637 0.518 0.896 1.000 0.857 CB 0.994 23 residues pruned to eliminate duplicates Z: 10 9.013 1.653 0.810 0.787 0.889 0.667 CB 0.878 10 residues pruned to eliminate duplicates Z: 6 3.143 1.370 0.666 0.607 0.800 0.800 CB 0.695 Z: 9 13.767 1.901 0.592 0.762 0.875 0.750 CB 1.456 9 residues pruned to eliminate duplicates Z: 7 2.116 1.551 0.090 0.250 0.667 0.667 N 1.022 Z: 9 7.531 1.717 0.430 0.597 0.875 0.750 CB 1.130 9 residues pruned to eliminate duplicates Z: 11 7.933 1.724 0.645 0.358 1.000 0.500 CB 1.031 Z: 15 12.501 1.635 0.451 0.843 1.000 0.643 CB 1.049 15 residues pruned to eliminate duplicates Z: 16 16.516 1.914 0.576 0.756 0.867 0.600 CB 1.299 16 residues pruned to eliminate duplicates Z: 16 23.610 1.856 0.773 0.892 1.000 0.800 CB 1.331 16 residues pruned to eliminate duplicates Z: 27 16.511 1.915 0.450 0.478 0.885 0.462 CB 1.348 27 residues pruned to eliminate duplicates Z: 18 26.426 1.981 0.624 0.852 0.941 0.824 CB 1.566 18 residues pruned to eliminate duplicates Z: 6 2.627 1.365 0.465 0.426 1.000 0.600 O 0.635 Z: 11 12.363 1.869 0.531 0.559 1.000 0.600 CB 1.290 Z: 9 3.249 1.873 0.475 0.852 1.000 0.750 CB 0.307 Z: 7 14.546 1.852 0.753 0.878 1.000 1.000 CB 1.327 7 residues pruned to eliminate duplicates Z: 10 17.294 1.998 0.770 0.834 0.889 0.444 CB 1.374 10 residues pruned to eliminate duplicates Z: 14 6.037 1.708 0.400 0.373 0.923 0.615 CB 0.869 15 residues pruned to eliminate duplicates Z: 17 23.403 1.863 0.791 0.851 0.938 0.812 CB 1.385 17 residues pruned to eliminate duplicates Z: 11 4.936 1.522 0.555 0.385 0.800 0.600 N 0.931 Z: 10 11.124 1.851 0.588 0.480 1.000 0.889 CB 1.288 12 residues pruned to eliminate duplicates Z: 7 6.239 1.578 0.485 0.595 0.833 0.667 O 1.191 Z: 12 19.910 1.807 1.011 0.883 0.909 0.818 CB 1.314 12 residues pruned to eliminate duplicates Z: 6 5.465 1.418 1.172 0.331 1.000 0.600 CB 0.955 6 residues pruned to eliminate duplicates Z: 8 5.355 1.803 0.476 0.354 0.857 0.857 CB 1.039 7 residues pruned to eliminate duplicates Z: 12 6.204 1.624 0.385 0.457 1.000 0.727 CB 0.869 5 residues pruned to eliminate duplicates Z: 14 13.536 1.739 0.864 0.853 0.769 0.692 CB 1.112 14 residues pruned to eliminate duplicates Z: 7 8.006 1.635 0.644 0.820 0.833 0.667 CB 1.106 7 residues pruned to eliminate duplicates Z: 15 21.372 1.895 0.773 0.888 1.000 0.714 CB 1.225 15 residues pruned to eliminate duplicates Z: 10 2.702 1.489 0.295 0.277 0.667 0.444 CB 0.902 Z: 19 15.281 1.882 0.547 0.516 0.889 0.722 CB 1.370 18 residues pruned to eliminate duplicates Z: 10 3.968 1.734 0.228 0.375 0.556 0.333 CB 1.278 Z: 6 10.415 1.683 0.584 0.793 1.000 0.800 N 1.351 6 residues pruned to eliminate duplicates Z: 25 14.021 1.685 0.465 0.584 0.875 0.583 CB 1.222 29 residues pruned to eliminate duplicates Z: 7 4.861 1.331 0.409 0.722 0.833 0.500 CB 1.039 Z: 9 4.866 1.724 0.562 0.308 0.625 0.625 CB 1.265 9 residues pruned to eliminate duplicates Z: 19 19.346 1.941 0.720 0.687 0.778 0.333 CB 1.479 19 residues pruned to eliminate duplicates Z: 13 6.586 1.703 0.219 0.526 0.667 0.583 O 1.339 13 residues pruned to eliminate duplicates Z: 16 14.149 1.764 0.316 0.932 1.000 1.000 CB 1.099 16 residues pruned to eliminate duplicates Z: 11 7.690 1.545 0.525 0.555 0.900 0.600 CB 1.087 6 residues pruned to eliminate duplicates Z: 9 3.408 1.582 0.283 0.726 1.000 0.500 CB 0.484 Z: 12 4.271 1.617 0.488 0.307 0.727 0.545 CB 0.912 Z: 12 14.565 1.820 0.601 0.915 1.000 1.000 CB 1.064 12 residues pruned to eliminate duplicates Z: 16 17.802 1.970 0.590 0.567 0.933 0.733 CB 1.473 15 residues pruned to eliminate duplicates Z: 8 3.950 1.904 0.006 0.297 0.714 0.429 CB 1.369 8 residues pruned to eliminate duplicates Z: 17 19.415 1.916 0.634 0.872 0.875 0.875 CB 1.291 17 residues pruned to eliminate duplicates Z: 10 9.333 1.948 0.438 0.896 1.000 0.667 CB 0.796 10 residues pruned to eliminate duplicates Z: 11 9.345 1.913 0.561 0.458 0.800 0.700 CB 1.290 13 residues pruned to eliminate duplicates Z: 15 24.350 1.959 0.721 0.887 1.000 0.929 CB 1.392 16 residues pruned to eliminate duplicates Z: 6 2.483 1.430 0.249 0.541 0.800 0.400 CB 0.746 Z: 14 14.741 1.670 0.612 0.795 0.923 0.462 CB 1.271 14 residues pruned to eliminate duplicates Z: 19 16.969 1.955 0.767 0.536 0.889 0.778 CB 1.257 20 residues pruned to eliminate duplicates Z: 16 27.198 1.977 0.592 0.875 1.000 0.800 CB 1.622 16 residues pruned to eliminate duplicates Z: 10 16.191 1.970 0.444 0.904 1.000 0.889 O 1.352 10 residues pruned to eliminate duplicates Z: 10 10.196 1.670 0.615 0.647 1.000 0.667 CB 1.099 10 residues pruned to eliminate duplicates Z: 13 6.908 1.642 0.653 0.243 0.750 0.417 CB 1.318 13 residues pruned to eliminate duplicates Z: 15 12.355 1.684 0.457 0.880 0.857 0.786 CB 1.138 15 residues pruned to eliminate duplicates Z: 7 7.770 1.644 0.604 0.562 1.000 0.833 CB 1.133 6 residues pruned to eliminate duplicates Z: 8 7.608 1.655 0.585 0.490 1.000 0.714 CB 1.108 Z: 16 23.905 1.897 0.575 0.862 1.000 0.867 CB 1.516 16 residues pruned to eliminate duplicates Z: 17 26.258 1.837 0.819 0.908 1.000 0.688 CB 1.394 17 residues pruned to eliminate duplicates Z: 9 2.857 1.349 0.278 0.439 0.750 0.625 CB 0.833 Z: 16 20.733 1.981 0.434 0.853 0.933 0.667 CB 1.492 15 residues pruned to eliminate duplicates Z: 9 12.596 1.789 0.376 0.856 1.000 0.875 CB 1.334 10 residues pruned to eliminate duplicates Z: 6 3.816 1.427 0.638 0.385 0.800 0.600 C 1.030 Z: 7 3.258 1.940 0.724 0.898 1.000 1.000 CB 0.284 Z: 15 15.945 1.729 0.700 0.903 1.000 0.857 CB 1.034 21 residues pruned to eliminate duplicates Z: 10 7.023 1.774 0.348 0.366 1.000 0.889 CB 1.130 10 residues pruned to eliminate duplicates Z: 18 14.976 1.718 0.615 0.740 0.824 0.471 CB 1.282 18 residues pruned to eliminate duplicates Z: 9 6.054 1.716 0.453 0.389 0.750 0.500 CB 1.288 Z: 6 3.726 1.363 0.305 0.624 1.000 0.800 CB 0.834 Z: 8 4.849 1.494 0.855 0.838 0.857 0.714 CB 0.577 Z: 7 2.298 1.497 0.023 0.404 1.000 0.500 CB 0.678 Z: 17 27.361 1.872 0.949 0.873 1.000 0.812 CB 1.366 17 residues pruned to eliminate duplicates Z: 10 14.572 1.760 0.552 0.839 1.000 0.889 CB 1.328 13 residues pruned to eliminate duplicates Z: 6 3.527 1.620 0.213 0.372 0.800 0.600 CB 1.150 Z: 19 11.937 1.748 0.278 0.806 1.000 0.722 CB 0.964 19 residues pruned to eliminate duplicates Z: 7 6.028 1.744 0.927 0.826 0.833 0.333 CB 0.663 7 residues pruned to eliminate duplicates Z: 10 3.680 1.235 0.561 0.432 0.889 0.222 N 0.768 Z: 7 3.361 1.580 0.606 0.703 0.667 0.167 CB 0.674 7 residues pruned to eliminate duplicates Z: 7 10.111 1.772 0.635 0.753 1.000 1.000 CB 1.137 Z: 13 9.725 1.889 0.585 0.582 0.750 0.417 CB 1.155 13 residues pruned to eliminate duplicates Z: 7 5.568 1.488 0.477 0.372 1.000 0.333 O 1.186 5 residues pruned to eliminate duplicates Z: 7 6.161 1.719 0.239 0.520 1.000 0.833 CB 1.158 Z: 11 5.960 1.511 0.464 0.386 0.900 0.400 N 1.068 11 residues pruned to eliminate duplicates Z: 7 3.317 1.589 0.458 0.380 0.667 0.500 CB 0.997 6 residues pruned to eliminate duplicates Z: 6 2.546 1.206 0.609 0.478 0.800 0.600 N 0.750 Z: 16 15.373 1.773 0.541 0.814 0.933 0.800 CB 1.185 16 residues pruned to eliminate duplicates Z: 7 9.852 2.035 0.335 0.474 1.000 0.667 CB 1.520 Z: 12 17.656 1.836 0.639 0.882 1.000 0.909 CB 1.280 12 residues pruned to eliminate duplicates Z: 10 5.152 1.693 0.381 0.375 0.778 0.667 N 1.079 10 residues pruned to eliminate duplicates Z: 10 3.959 1.677 0.388 0.360 0.889 0.556 CB 0.741 Z: 16 22.926 1.902 0.655 0.880 0.933 0.667 CB 1.460 16 residues pruned to eliminate duplicates Z: 8 4.642 1.659 0.223 0.424 0.714 0.429 CA 1.309 Z: 18 22.876 1.816 0.741 0.881 1.000 0.882 CB 1.271 18 residues pruned to eliminate duplicates Z: 17 22.325 1.841 0.705 0.890 1.000 0.938 CB 1.279 17 residues pruned to eliminate duplicates Z: 20 11.969 1.815 0.457 0.454 0.895 0.421 CB 1.216 17 residues pruned to eliminate duplicates Z: 7 8.100 1.724 0.165 0.871 1.000 0.833 CB 1.201 7 residues pruned to eliminate duplicates Z: 17 27.062 1.900 0.977 0.886 1.000 0.812 CB 1.300 17 residues pruned to eliminate duplicates Z: 6 2.734 1.747 0.066 0.300 1.000 0.600 CB 0.820 6 residues pruned to eliminate duplicates Z: 12 11.371 1.681 0.401 0.796 1.000 0.727 CB 1.124 10 residues pruned to eliminate duplicates Z: 7 3.643 1.616 0.714 0.278 0.667 0.500 CB 1.035 7 residues pruned to eliminate duplicates Z: 6 3.109 1.205 0.880 0.590 0.800 0.800 CB 0.704 Z: 28 23.310 1.938 0.584 0.604 0.963 0.593 CB 1.375 26 residues pruned to eliminate duplicates Z: 16 5.822 1.681 0.273 0.339 0.867 0.600 CB 0.966 10 residues pruned to eliminate duplicates Z: 15 6.416 1.477 0.471 0.468 0.786 0.357 CB 1.038 6 residues pruned to eliminate duplicates Z: 6 5.469 1.534 0.166 0.615 1.000 0.600 O 1.227 Z: 8 4.592 1.590 0.611 0.588 1.000 0.714 CB 0.623 8 residues pruned to eliminate duplicates Z: 9 8.215 1.704 0.393 0.849 1.000 0.750 CB 0.907 9 residues pruned to eliminate duplicates Z: 6 6.634 1.625 0.199 0.858 1.000 1.000 CB 1.121 Z: 7 8.746 2.100 0.416 0.838 1.000 1.000 CB 0.898 14 residues pruned to eliminate duplicates 7 1.348 1.209 0.595 0.248 0.500 0.500 CB 0.763 ? Z: 6 3.175 1.078 0.457 0.828 1.000 0.800 N 0.680 Z: 8 3.088 1.369 0.897 0.241 0.571 0.571 CB 1.062 Z: 20 16.163 1.903 0.615 0.542 0.842 0.579 CB 1.375 20 residues pruned to eliminate duplicates Z: 7 5.104 1.460 0.439 0.722 0.833 0.333 O 0.974 Z: 17 31.992 2.024 0.905 0.882 1.000 0.750 CB 1.502 18 residues pruned to eliminate duplicates Z: 25 21.569 1.950 0.583 0.551 1.000 0.667 CB 1.358 25 residues pruned to eliminate duplicates Z: 7 4.219 1.510 0.394 0.580 1.000 0.333 CB 0.758 Z: 8 3.422 1.522 0.046 0.518 0.857 0.857 CB 0.931 Z: 13 8.881 1.793 0.500 0.771 0.750 0.500 CB 1.000 13 residues pruned to eliminate duplicates Z: 8 3.429 1.298 0.618 0.349 0.714 0.429 CB 1.018 6 1.883 1.788 0.120 0.873 0.800 0.600 CB 0.383 ? Z: 21 10.460 1.740 0.343 0.423 0.850 0.550 CB 1.275 21 residues pruned to eliminate duplicates Z: 9 9.704 1.979 0.526 0.491 0.750 0.750 CB 1.528 9 residues pruned to eliminate duplicates Z: 12 8.117 1.737 0.398 0.353 0.909 0.455 CB 1.300 12 residues pruned to eliminate duplicates Z: 18 26.934 1.936 0.720 0.904 1.000 0.647 N 1.397 18 residues pruned to eliminate duplicates Z: 7 6.294 1.595 0.446 0.387 1.000 0.667 CB 1.256 7 residues pruned to eliminate duplicates Z: 16 24.076 1.842 0.766 0.901 0.933 0.800 CB 1.462 16 residues pruned to eliminate duplicates Z: 6 5.196 1.814 0.025 0.483 1.000 0.800 CB 1.272 Z: 14 4.701 1.508 0.333 0.224 0.846 0.385 CB 1.059 3 residues pruned to eliminate duplicates Z: 11 14.771 1.606 0.678 0.875 1.000 0.500 N 1.261 13 residues pruned to eliminate duplicates Z: 11 5.398 1.647 0.406 0.811 0.900 0.700 CB 0.625 Z: 16 11.840 1.773 0.443 0.522 0.867 0.600 CB 1.350 23 residues pruned to eliminate duplicates Z: 14 23.679 1.769 0.995 0.897 1.000 0.846 N 1.332 14 residues pruned to eliminate duplicates 6 1.789 1.158 1.127 0.435 0.800 0.400 N 0.434 ? Z: 7 2.148 1.378 -0.308 0.305 1.000 0.500 O 1.142 Z: 16 11.997 1.657 0.473 0.825 1.000 0.667 O 0.958 Z: 6 2.123 1.141 0.218 0.729 0.800 0.800 CB 0.695 Z: 6 2.397 1.615 0.485 0.266 0.600 0.400 N 0.973 7 1.699 1.295 0.039 0.252 0.667 0.333 O 1.028 ? Z: 11 3.036 1.525 0.593 0.298 0.700 0.300 CB 0.708 Z: 20 7.307 1.681 0.483 0.348 0.684 0.368 CB 1.159 7 residues pruned to eliminate duplicates Z: 23 8.459 1.629 0.417 0.417 0.773 0.545 CB 1.104 23 residues pruned to eliminate duplicates Z: 16 12.597 1.859 0.784 0.613 0.800 0.400 CB 1.101 8 residues pruned to eliminate duplicates Z: 17 25.206 1.928 0.796 0.916 1.000 0.750 CB 1.285 17 residues pruned to eliminate duplicates Z: 14 14.502 1.753 0.310 0.901 1.000 0.692 CB 1.251 30 residues pruned to eliminate duplicates Z: 12 4.687 1.557 0.502 0.204 0.727 0.273 CB 1.180 Z: 13 6.321 1.677 0.674 0.373 0.833 0.667 CB 0.894 Z: 8 3.098 1.486 0.794 0.328 0.857 0.571 CB 0.619 Z: 10 4.151 1.446 0.273 0.427 0.889 0.667 N 0.912 Z: 13 5.285 1.573 0.338 0.406 0.667 0.333 CB 1.200 17 residues pruned to eliminate duplicates Z: 12 8.195 1.859 0.237 0.409 0.818 0.727 CB 1.445 12 residues pruned to eliminate duplicates Z: 13 5.567 1.737 0.064 0.561 0.917 0.667 CB 0.894 13 residues pruned to eliminate duplicates Z: 7 2.461 1.466 0.223 0.435 0.833 0.667 CB 0.720 Z: 18 10.308 1.774 0.310 0.484 0.882 0.588 CB 1.239 18 residues pruned to eliminate duplicates Z: 9 7.258 1.521 0.645 0.600 0.875 0.250 CB 1.066 9 residues pruned to eliminate duplicates Z: 20 16.572 1.992 0.805 0.592 0.737 0.474 CB 1.314 20 residues pruned to eliminate duplicates Z: 6 4.376 1.721 0.464 0.299 0.800 0.600 CB 1.216 Z: 9 5.220 1.771 0.867 0.876 1.000 0.625 CB 0.406 9 residues pruned to eliminate duplicates Z: 12 3.850 1.614 0.420 0.239 0.818 0.455 CB 0.837 12 residues pruned to eliminate duplicates Z: 16 12.767 1.775 0.789 0.526 0.867 0.467 CB 1.167 16 residues pruned to eliminate duplicates 6 1.574 1.252 0.370 0.457 0.600 0.600 CB 0.714 ? Using tripeptides from previous cycle as seeds Z: 8 7.428 1.567 0.725 0.553 1.000 0.143 O 0.986 8 residues pruned to eliminate duplicates Z: 13 14.792 1.856 0.593 0.761 0.833 0.500 CB 1.374 13 residues pruned to eliminate duplicates Z: 6 4.600 1.814 0.953 0.355 0.600 0.400 CB 1.132 6 residues pruned to eliminate duplicates Z: 11 13.602 1.980 0.688 0.711 0.800 0.500 CB 1.328 11 residues pruned to eliminate duplicates Z: 16 9.656 1.832 0.554 0.463 0.800 0.333 CB 1.137 16 residues pruned to eliminate duplicates Z: 13 16.647 1.953 0.665 0.660 1.000 0.583 CB 1.274 13 residues pruned to eliminate duplicates Z: 12 15.415 1.940 0.849 0.827 0.818 0.636 CB 1.193 12 residues pruned to eliminate duplicates Z: 10 14.365 1.824 0.963 0.790 0.889 0.889 CB 1.166 10 residues pruned to eliminate duplicates Z: 18 11.261 1.788 0.790 0.524 0.765 0.588 CB 1.090 18 residues pruned to eliminate duplicates Z: 16 14.826 1.797 0.816 0.549 0.933 0.467 CB 1.198 16 residues pruned to eliminate duplicates Z: 14 13.613 1.920 0.602 0.581 0.846 0.769 CB 1.341 14 residues pruned to eliminate duplicates Z: 13 22.863 1.935 0.828 0.779 1.000 0.667 CB 1.459 13 residues pruned to eliminate duplicates Z: 12 18.336 1.916 0.894 0.788 0.909 0.727 CB 1.301 12 residues pruned to eliminate duplicates Z: 17 21.343 1.941 0.759 0.762 0.938 0.750 CB 1.321 17 residues pruned to eliminate duplicates Z: 28 24.031 1.883 0.798 0.539 0.926 0.704 CB 1.420 28 residues pruned to eliminate duplicates Z: 16 25.643 1.962 0.613 0.899 1.000 0.933 CB 1.496 16 residues pruned to eliminate duplicates Z: 17 21.294 1.966 0.835 0.637 0.875 0.750 CB 1.483 17 residues pruned to eliminate duplicates Z: 19 24.836 1.898 0.858 0.704 1.000 0.889 CB 1.379 19 residues pruned to eliminate duplicates Z: 18 17.811 1.855 0.862 0.468 0.882 0.471 CB 1.464 18 residues pruned to eliminate duplicates Z: 19 26.498 1.936 0.848 0.679 1.000 0.667 CB 1.481 19 residues pruned to eliminate duplicates Z: 25 22.167 1.921 0.748 0.603 0.875 0.750 CB 1.396 25 residues pruned to eliminate duplicates Z: 19 26.307 1.961 0.970 0.670 0.944 0.722 CB 1.453 19 residues pruned to eliminate duplicates Z: 25 21.113 1.909 0.697 0.636 0.875 0.708 CB 1.339 25 residues pruned to eliminate duplicates Z: 24 20.683 1.905 0.716 0.629 0.870 0.652 CB 1.344 24 residues pruned to eliminate duplicates Z: 23 24.669 1.934 0.854 0.621 0.864 0.591 CB 1.514 23 residues pruned to eliminate duplicates Z: 22 24.196 1.911 0.901 0.651 0.905 0.619 CB 1.396 22 residues pruned to eliminate duplicates Z: 27 23.209 1.911 0.634 0.565 0.962 0.731 CB 1.423 27 residues pruned to eliminate duplicates Z: 9 9.969 2.026 0.487 0.430 1.000 0.625 CB 1.257 16 residues pruned to eliminate duplicates Z: 8 8.419 1.939 0.623 0.418 0.857 0.571 N 1.284 8 residues pruned to eliminate duplicates Z: 12 10.492 1.872 0.777 0.489 0.818 0.545 CB 1.176 12 residues pruned to eliminate duplicates Z: 10 7.530 1.913 0.360 0.438 0.889 0.444 CB 1.157 10 residues pruned to eliminate duplicates Z: 8 9.222 2.058 0.299 0.540 0.857 0.429 CB 1.463 8 residues pruned to eliminate duplicates Z: 7 10.532 2.057 0.642 0.648 0.833 0.333 N 1.331 Z: 7 5.489 1.647 0.490 0.527 0.833 0.667 N 1.066 Z: 6 6.084 1.560 0.593 0.692 1.000 0.600 N 0.919 6 residues pruned to eliminate duplicates Z: 15 9.835 1.606 0.750 0.474 0.929 0.429 CB 1.033 15 residues pruned to eliminate duplicates Z: 19 17.513 1.902 0.729 0.590 0.889 0.611 CB 1.295 19 residues pruned to eliminate duplicates Z: 6 6.086 1.908 0.547 0.774 0.800 0.800 CB 0.905 6 residues pruned to eliminate duplicates Z: 17 20.624 2.039 0.586 0.715 0.938 0.500 CB 1.399 17 residues pruned to eliminate duplicates Z: 13 7.555 1.867 0.515 0.421 0.750 0.083 N 1.116 13 residues pruned to eliminate duplicates Z: 36 14.307 1.839 0.847 0.417 0.743 0.371 CB 1.045 36 residues pruned to eliminate duplicates Z: 15 10.242 1.902 0.811 0.506 0.643 0.143 CB 1.229 15 residues pruned to eliminate duplicates Z: 23 13.675 1.897 0.563 0.519 0.864 0.455 CB 1.116 23 residues pruned to eliminate duplicates Z: 12 24.368 2.156 0.674 0.809 1.000 0.727 CB 1.555 12 residues pruned to eliminate duplicates Z: 11 24.016 2.171 0.705 0.783 1.000 0.800 CB 1.598 11 residues pruned to eliminate duplicates Z: 14 18.230 2.077 0.530 0.671 0.923 0.615 CB 1.473 14 residues pruned to eliminate duplicates Z: 12 25.310 2.130 0.724 0.806 1.000 0.545 CB 1.591 12 residues pruned to eliminate duplicates Z: 12 21.282 2.023 0.508 0.861 1.000 0.818 CB 1.545 12 residues pruned to eliminate duplicates Z: 13 23.882 2.104 0.924 0.686 0.917 0.667 CB 1.566 13 residues pruned to eliminate duplicates Z: 15 15.851 1.939 0.617 0.609 0.857 0.714 CB 1.422 15 residues pruned to eliminate duplicates Z: 19 26.835 1.995 0.622 0.829 0.944 0.833 CB 1.557 19 residues pruned to eliminate duplicates Z: 19 16.882 1.797 0.336 0.870 0.944 0.833 CB 1.281 19 residues pruned to eliminate duplicates Z: 19 17.731 1.916 0.339 0.782 0.833 0.667 CB 1.524 19 residues pruned to eliminate duplicates Z: 22 16.055 1.859 0.538 0.681 0.810 0.714 CB 1.282 20 residues pruned to eliminate duplicates Z: 19 23.384 1.907 0.547 0.869 0.944 0.722 CB 1.445 19 residues pruned to eliminate duplicates Z: 19 17.658 1.894 0.504 0.743 0.889 0.556 CB 1.322 19 residues pruned to eliminate duplicates Z: 10 19.735 2.006 0.578 0.888 1.000 0.556 CB 1.496 10 residues pruned to eliminate duplicates Z: 18 25.844 1.988 0.848 0.798 1.000 0.471 CB 1.314 21 residues pruned to eliminate duplicates Z: 17 29.199 1.946 0.756 0.919 1.000 0.562 CB 1.506 17 residues pruned to eliminate duplicates Z: 18 29.301 1.965 0.831 0.882 0.941 0.765 CB 1.519 17 residues pruned to eliminate duplicates Z: 18 28.620 1.937 0.755 0.918 1.000 0.765 N 1.439 18 residues pruned to eliminate duplicates Z: 21 19.550 1.933 0.673 0.723 0.850 0.500 CB 1.301 21 residues pruned to eliminate duplicates Z: 19 19.651 1.964 0.788 0.707 0.833 0.389 CB 1.311 19 residues pruned to eliminate duplicates Z: 28 18.616 1.871 0.677 0.590 0.815 0.481 CB 1.286 28 residues pruned to eliminate duplicates Z: 20 23.378 1.973 0.718 0.750 0.895 0.579 CB 1.416 20 residues pruned to eliminate duplicates Z: 15 8.318 1.923 0.348 0.617 0.929 0.571 CB 0.827 15 residues pruned to eliminate duplicates Z: 11 10.686 1.929 0.320 0.787 1.000 0.600 CB 1.031 11 residues pruned to eliminate duplicates Z: 11 12.741 2.098 0.578 0.832 1.000 0.700 CB 0.914 11 residues pruned to eliminate duplicates Z: 11 7.833 1.965 0.141 0.796 1.000 0.500 CB 0.853 11 residues pruned to eliminate duplicates Z: 12 14.329 2.045 0.649 0.815 1.000 0.636 CB 0.975 14 residues pruned to eliminate duplicates Z: 13 11.382 1.964 0.275 0.883 1.000 0.750 CB 0.949 12 residues pruned to eliminate duplicates Z: 13 9.851 1.787 0.488 0.773 1.000 0.667 CB 0.840 13 residues pruned to eliminate duplicates Z: 12 13.456 2.005 0.772 0.646 0.909 0.818 CB 1.096 9 residues pruned to eliminate duplicates Z: 13 13.473 1.927 0.622 0.895 1.000 0.917 CB 0.892 13 residues pruned to eliminate duplicates Z: 23 14.855 1.927 0.537 0.524 0.818 0.500 CB 1.275 16 residues pruned to eliminate duplicates Z: 18 14.741 1.681 0.651 0.828 0.941 0.647 CB 1.031 12 residues pruned to eliminate duplicates Z: 19 12.272 1.716 0.340 0.697 0.889 0.556 CB 1.182 19 residues pruned to eliminate duplicates Z: 16 11.679 1.802 0.576 0.716 0.800 0.600 CB 1.092 16 residues pruned to eliminate duplicates Z: 8 8.970 1.702 0.718 0.713 0.857 0.571 CB 1.115 8 residues pruned to eliminate duplicates Z: 15 12.322 1.864 0.417 0.651 0.929 0.500 CB 1.167 15 residues pruned to eliminate duplicates Z: 18 12.121 1.789 0.534 0.762 0.941 0.647 CB 0.902 18 residues pruned to eliminate duplicates Z: 11 10.612 1.894 0.432 0.711 1.000 0.700 CB 1.022 11 residues pruned to eliminate duplicates Z: 19 12.261 1.801 0.616 0.729 0.889 0.722 CB 0.909 19 residues pruned to eliminate duplicates Z: 19 16.422 1.796 0.626 0.846 1.000 0.778 CB 0.985 19 residues pruned to eliminate duplicates Z: 19 14.712 1.780 0.506 0.871 0.944 0.778 CB 0.998 19 residues pruned to eliminate duplicates Z: 12 4.639 1.596 0.404 0.588 0.727 0.545 CB 0.788 12 residues pruned to eliminate duplicates Z: 18 12.662 1.746 0.633 0.648 0.824 0.471 CB 1.139 18 residues pruned to eliminate duplicates Z: 17 11.788 1.826 0.543 0.689 0.812 0.500 CB 1.083 17 residues pruned to eliminate duplicates Z: 16 11.339 1.776 0.645 0.788 0.733 0.400 CB 1.061 17 residues pruned to eliminate duplicates 7 1.690 1.015 0.514 0.465 1.000 0.667 N 0.465 ? Z: 6 2.707 1.270 0.485 0.314 1.000 0.600 CB 0.788 Z: 6 7.513 1.521 0.714 0.702 1.000 0.600 N 1.072 Z: 6 4.244 1.329 1.187 0.562 0.800 0.600 N 0.769 Z: 6 4.952 1.641 0.279 0.706 1.000 0.600 CB 0.875 Z: 8 3.011 1.543 0.263 0.436 0.714 0.429 CB 0.873 8 residues pruned to eliminate duplicates Z: 8 4.292 1.493 0.547 0.498 0.857 0.429 CB 0.821 10 residues pruned to eliminate duplicates Z: 17 18.087 1.831 0.565 0.876 1.000 0.938 CB 1.147 17 residues pruned to eliminate duplicates Z: 6 3.604 1.782 0.511 0.281 0.600 0.200 O 1.277 6 residues pruned to eliminate duplicates Z: 17 13.260 1.751 0.645 0.527 0.812 0.688 CB 1.379 11 residues pruned to eliminate duplicates Z: 17 21.535 1.872 0.623 0.875 0.938 0.812 CB 1.375 17 residues pruned to eliminate duplicates Z: 16 21.533 1.940 0.685 0.842 1.000 0.933 CB 1.267 16 residues pruned to eliminate duplicates Z: 18 19.392 1.886 0.784 0.780 1.000 0.941 CB 1.092 18 residues pruned to eliminate duplicates Z: 19 19.188 1.845 0.712 0.749 0.944 0.889 CB 1.214 19 residues pruned to eliminate duplicates Z: 21 13.406 1.868 0.711 0.591 0.850 0.600 CB 1.012 31 residues pruned to eliminate duplicates Z: 15 23.499 1.998 0.797 0.819 1.000 0.714 CB 1.326 15 residues pruned to eliminate duplicates Z: 15 25.468 1.990 0.770 0.843 1.000 0.786 CB 1.438 21 residues pruned to eliminate duplicates Z: 16 24.773 1.965 0.711 0.864 1.000 0.800 CB 1.394 16 residues pruned to eliminate duplicates Z: 18 23.597 1.854 0.688 0.880 1.000 0.824 CB 1.325 18 residues pruned to eliminate duplicates Z: 28 18.467 1.890 0.631 0.650 0.926 0.667 CB 1.082 49 residues pruned to eliminate duplicates Z: 11 4.227 1.751 0.052 0.324 0.800 0.300 CB 1.102 11 residues pruned to eliminate duplicates Z: 26 14.352 1.916 0.337 0.533 0.840 0.560 CB 1.291 26 residues pruned to eliminate duplicates Z: 33 14.561 1.855 0.490 0.379 0.875 0.531 CB 1.211 33 residues pruned to eliminate duplicates Z: 17 15.103 1.917 0.592 0.603 0.812 0.375 CB 1.381 17 residues pruned to eliminate duplicates Z: 41 19.509 1.923 0.497 0.443 0.875 0.600 CB 1.298 41 residues pruned to eliminate duplicates Z: 11 6.313 1.791 0.740 0.598 0.700 0.400 CB 0.833 8 residues pruned to eliminate duplicates Z: 7 7.286 1.584 0.695 0.849 0.833 0.667 N 0.985 7 residues pruned to eliminate duplicates Z: 8 8.307 1.695 0.487 0.592 0.857 0.857 N 1.330 8 residues pruned to eliminate duplicates Z: 7 2.891 1.374 0.969 0.083 0.833 0.500 N 0.897 Z: 6 3.871 1.807 0.381 0.272 0.800 0.600 N 1.122 6 residues pruned to eliminate duplicates Z: 13 11.985 1.893 0.475 0.727 0.833 0.667 CB 1.211 13 residues pruned to eliminate duplicates Z: 17 10.005 1.853 0.523 0.340 0.875 0.250 CB 1.206 18 residues pruned to eliminate duplicates Z: 15 16.000 1.607 0.951 0.769 0.929 0.857 N 1.158 15 residues pruned to eliminate duplicates Z: 21 15.086 2.002 0.435 0.540 0.950 0.500 CB 1.188 21 residues pruned to eliminate duplicates Z: 12 19.999 1.828 0.669 0.887 1.000 0.909 CB 1.425 12 residues pruned to eliminate duplicates Z: 27 14.526 1.823 0.685 0.401 0.808 0.538 CB 1.274 27 residues pruned to eliminate duplicates Z: 21 19.793 1.987 0.686 0.569 0.900 0.550 CB 1.373 21 residues pruned to eliminate duplicates Z: 21 16.041 2.008 0.526 0.506 0.850 0.600 CB 1.370 21 residues pruned to eliminate duplicates Z: 14 18.693 1.745 0.887 0.867 0.923 0.846 CB 1.247 14 residues pruned to eliminate duplicates Z: 25 20.377 1.920 0.767 0.543 0.917 0.667 CB 1.282 24 residues pruned to eliminate duplicates Z: 16 26.602 1.731 1.046 0.898 1.000 0.800 CB 1.388 16 residues pruned to eliminate duplicates Z: 14 23.131 1.801 0.835 0.882 1.000 1.000 CB 1.404 14 residues pruned to eliminate duplicates Z: 21 13.356 1.779 0.424 0.498 0.900 0.650 CB 1.312 21 residues pruned to eliminate duplicates Z: 21 14.940 1.782 0.525 0.599 0.900 0.700 CB 1.244 21 residues pruned to eliminate duplicates Z: 16 13.006 1.642 0.696 0.786 0.867 0.267 CB 1.082 16 residues pruned to eliminate duplicates Z: 12 7.263 1.541 0.434 0.664 0.818 0.182 N 1.041 12 residues pruned to eliminate duplicates Z: 23 17.110 1.726 0.555 0.714 0.909 0.636 CB 1.231 32 residues pruned to eliminate duplicates Z: 21 15.231 1.615 0.602 0.801 0.900 0.600 CB 1.125 21 residues pruned to eliminate duplicates Z: 29 13.434 1.737 0.643 0.541 0.893 0.429 CB 0.957 27 residues pruned to eliminate duplicates Z: 20 15.597 1.693 0.500 0.820 0.895 0.684 CB 1.193 20 residues pruned to eliminate duplicates Z: 16 7.747 1.821 0.630 0.550 0.800 0.467 CB 0.802 16 residues pruned to eliminate duplicates Z: 30 14.949 1.782 0.482 0.620 0.897 0.448 CB 1.048 30 residues pruned to eliminate duplicates Z: 19 14.039 1.837 0.673 0.605 0.889 0.722 CB 1.096 19 residues pruned to eliminate duplicates Z: 16 13.212 1.943 0.636 0.643 0.867 0.867 CB 1.083 16 residues pruned to eliminate duplicates Z: 16 13.866 1.888 0.573 0.569 0.867 0.733 CB 1.301 17 residues pruned to eliminate duplicates Z: 6 7.692 1.891 0.319 0.469 1.000 0.800 CB 1.423 6 residues pruned to eliminate duplicates Z: 8 9.938 2.075 0.711 0.468 0.857 0.857 CB 1.275 9 residues pruned to eliminate duplicates Z: 9 20.800 2.097 0.875 0.753 1.000 0.500 CB 1.493 9 residues pruned to eliminate duplicates Z: 11 21.094 2.006 0.822 0.863 0.900 0.600 CB 1.488 9 residues pruned to eliminate duplicates Z: 10 22.638 1.968 0.973 0.875 1.000 0.778 CB 1.414 10 residues pruned to eliminate duplicates Z: 12 16.846 1.902 0.782 0.840 0.909 0.727 CB 1.230 12 residues pruned to eliminate duplicates Z: 17 16.396 1.911 0.721 0.536 0.938 0.812 CB 1.283 17 residues pruned to eliminate duplicates Z: 24 20.803 1.852 0.829 0.521 0.913 0.565 N 1.373 24 residues pruned to eliminate duplicates Z: 18 20.924 1.884 0.996 0.605 0.882 0.824 N 1.384 18 residues pruned to eliminate duplicates Z: 20 5.527 1.598 0.471 0.339 0.737 0.316 CB 0.872 21 residues pruned to eliminate duplicates Z: 7 5.848 1.347 0.725 0.759 1.000 1.000 CB 0.816 Z: 7 6.028 1.463 0.896 0.760 0.667 0.667 N 1.057 6 residues pruned to eliminate duplicates Z: 8 4.486 1.452 0.806 0.703 0.714 0.571 CB 0.752 8 residues pruned to eliminate duplicates Z: 17 5.105 1.609 0.620 0.387 0.688 0.438 CB 0.803 25 residues pruned to eliminate duplicates Z: 11 7.645 1.897 0.447 0.414 0.900 0.400 CB 1.071 11 residues pruned to eliminate duplicates Z: 6 4.999 1.469 0.479 0.473 1.000 0.800 CB 1.057 6 residues pruned to eliminate duplicates Z: 14 8.214 1.835 0.170 0.346 1.000 0.615 CB 1.255 14 residues pruned to eliminate duplicates Z: 12 11.634 1.895 0.435 0.401 1.000 0.455 CB 1.433 13 residues pruned to eliminate duplicates Z: 12 12.758 1.721 0.627 0.699 0.909 0.455 CB 1.260 12 residues pruned to eliminate duplicates Z: 20 13.482 1.822 0.520 0.586 0.842 0.579 CB 1.222 11 residues pruned to eliminate duplicates Z: 12 11.935 1.769 0.755 0.731 0.818 0.455 CB 1.151 12 residues pruned to eliminate duplicates Z: 22 16.371 1.850 0.529 0.565 0.905 0.429 CB 1.311 20 residues pruned to eliminate duplicates Z: 13 10.176 1.644 0.548 0.653 0.833 0.500 CB 1.201 13 residues pruned to eliminate duplicates Z: 22 9.447 1.690 0.424 0.428 0.810 0.429 CB 1.141 22 residues pruned to eliminate duplicates Z: 18 11.778 1.776 0.550 0.503 0.882 0.471 CB 1.173 18 residues pruned to eliminate duplicates Z: 22 12.746 1.868 0.457 0.499 0.810 0.524 CB 1.263 22 residues pruned to eliminate duplicates Z: 23 13.608 1.830 0.469 0.478 0.909 0.409 CB 1.214 23 residues pruned to eliminate duplicates Z: 33 11.115 1.683 0.530 0.311 0.812 0.250 CB 1.158 21 residues pruned to eliminate duplicates Z: 12 7.553 1.456 0.425 0.624 0.909 0.636 O 1.074 5 residues pruned to eliminate duplicates Z: 7 4.935 1.453 0.800 0.489 0.833 0.500 CB 0.935 7 residues pruned to eliminate duplicates Z: 20 13.891 1.848 0.687 0.443 0.842 0.474 CB 1.287 20 residues pruned to eliminate duplicates Z: 20 11.680 1.848 0.506 0.437 0.789 0.474 CB 1.302 20 residues pruned to eliminate duplicates Z: 22 12.374 1.763 0.476 0.391 0.857 0.524 CB 1.359 22 residues pruned to eliminate duplicates Z: 6 10.351 1.879 0.517 0.732 1.000 1.000 CB 1.319 6 residues pruned to eliminate duplicates Z: 7 10.436 1.748 0.499 0.581 1.000 0.667 N 1.504 7 residues pruned to eliminate duplicates Z: 14 6.324 1.596 0.712 0.380 0.692 0.462 CB 1.053 14 residues pruned to eliminate duplicates Z: 8 3.127 1.652 0.022 0.402 0.714 0.571 O 1.086 Z: 8 7.086 1.312 0.583 0.719 1.000 0.714 N 1.058 8 residues pruned to eliminate duplicates Z: 6 8.557 1.810 0.615 0.507 0.800 0.800 O 1.626 6 residues pruned to eliminate duplicates Z: 9 5.841 1.501 0.254 0.440 0.875 0.625 CA 1.335 9 residues pruned to eliminate duplicates Z: 10 10.322 1.555 0.690 0.528 1.000 0.556 N 1.274 7 residues pruned to eliminate duplicates Z: 11 10.726 1.713 0.470 0.840 0.900 0.800 CB 1.117 11 residues pruned to eliminate duplicates Z: 10 4.963 1.537 0.416 0.487 0.556 0.222 N 1.386 10 residues pruned to eliminate duplicates Z: 10 8.479 1.782 0.388 0.608 0.889 0.333 CB 1.161 10 residues pruned to eliminate duplicates Z: 10 9.885 1.737 0.706 0.640 0.778 0.667 CB 1.254 10 residues pruned to eliminate duplicates Z: 9 7.920 1.865 0.467 0.530 0.750 0.375 CB 1.325 9 residues pruned to eliminate duplicates Z: 8 8.282 1.923 0.336 0.658 0.857 0.429 CB 1.227 8 residues pruned to eliminate duplicates Z: 19 13.587 1.715 0.531 0.629 0.889 0.722 CB 1.215 18 residues pruned to eliminate duplicates Z: 8 7.721 1.805 0.425 0.780 0.857 0.571 CB 1.034 8 residues pruned to eliminate duplicates Z: 19 13.092 1.721 0.666 0.545 0.889 0.389 CB 1.158 19 residues pruned to eliminate duplicates Z: 19 12.643 1.755 0.649 0.607 0.722 0.556 CB 1.288 19 residues pruned to eliminate duplicates Z: 19 15.738 1.734 0.645 0.633 0.889 0.556 CB 1.291 19 residues pruned to eliminate duplicates Z: 6 5.556 1.545 0.985 0.459 0.800 0.800 CA 1.056 6 residues pruned to eliminate duplicates Z: 10 11.126 1.787 0.799 0.521 0.778 0.556 CB 1.452 10 residues pruned to eliminate duplicates Z: 10 6.017 1.717 0.769 0.331 0.667 0.333 CB 1.192 10 residues pruned to eliminate duplicates Z: 14 22.673 2.024 0.804 0.833 0.846 0.538 CB 1.528 14 residues pruned to eliminate duplicates Z: 15 19.668 1.968 0.778 0.798 0.857 0.571 CB 1.351 15 residues pruned to eliminate duplicates Z: 15 22.565 1.963 0.819 0.792 0.929 0.500 CB 1.407 15 residues pruned to eliminate duplicates Z: 15 25.253 2.020 0.883 0.844 0.929 0.500 CB 1.422 15 residues pruned to eliminate duplicates Z: 14 21.564 1.943 0.767 0.799 0.923 0.692 CB 1.453 14 residues pruned to eliminate duplicates Z: 16 20.672 1.999 0.695 0.763 0.867 0.600 CB 1.439 16 residues pruned to eliminate duplicates Z: 14 26.530 2.048 0.846 0.788 1.000 0.692 CB 1.511 14 residues pruned to eliminate duplicates Z: 17 21.113 1.986 0.775 0.686 0.875 0.625 CB 1.443 17 residues pruned to eliminate duplicates Z: 12 13.913 1.991 0.512 0.709 0.818 0.545 CB 1.409 12 residues pruned to eliminate duplicates Z: 15 20.969 1.982 0.737 0.764 0.857 0.357 CB 1.502 15 residues pruned to eliminate duplicates Z: 15 22.928 1.962 0.873 0.747 0.929 0.643 CB 1.439 15 residues pruned to eliminate duplicates Z: 15 22.847 1.956 0.899 0.818 1.000 0.643 CB 1.247 15 residues pruned to eliminate duplicates Z: 10 7.424 1.760 0.456 0.446 1.000 0.444 CB 1.020 10 residues pruned to eliminate duplicates Z: 9 6.538 1.866 0.479 0.580 0.875 0.750 CB 0.887 9 residues pruned to eliminate duplicates Z: 14 9.867 1.673 0.718 0.529 1.000 0.538 CB 0.925 14 residues pruned to eliminate duplicates Z: 14 9.478 1.685 0.767 0.571 0.923 0.692 CB 0.893 14 residues pruned to eliminate duplicates Z: 31 16.886 1.781 0.545 0.656 0.900 0.567 CB 1.077 45 residues pruned to eliminate duplicates Z: 11 7.281 1.760 0.409 0.413 0.900 0.500 N 1.130 11 residues pruned to eliminate duplicates Z: 32 18.338 1.876 0.492 0.499 0.903 0.581 CB 1.304 32 residues pruned to eliminate duplicates Z: 20 22.717 2.011 0.626 0.641 0.895 0.474 CB 1.562 20 residues pruned to eliminate duplicates Z: 25 17.618 1.954 0.380 0.566 0.958 0.500 CB 1.305 25 residues pruned to eliminate duplicates Z: 24 20.770 1.947 0.604 0.532 1.000 0.565 CB 1.344 24 residues pruned to eliminate duplicates Z: 32 18.203 1.863 0.497 0.462 0.903 0.484 CB 1.349 32 residues pruned to eliminate duplicates Z: 25 21.392 2.003 0.507 0.591 0.958 0.667 CB 1.384 25 residues pruned to eliminate duplicates Z: 32 19.539 1.895 0.522 0.491 0.903 0.581 CB 1.359 32 residues pruned to eliminate duplicates Z: 27 20.735 1.935 0.503 0.544 0.885 0.538 CB 1.514 27 residues pruned to eliminate duplicates Z: 25 20.022 1.994 0.476 0.590 0.958 0.708 CB 1.330 25 residues pruned to eliminate duplicates Z: 13 14.761 2.085 0.596 0.621 0.750 0.417 CB 1.523 13 residues pruned to eliminate duplicates Z: 28 19.700 1.909 0.556 0.558 0.926 0.519 CB 1.303 28 residues pruned to eliminate duplicates Z: 27 20.292 1.937 0.554 0.578 0.885 0.577 CB 1.386 27 residues pruned to eliminate duplicates Z: 28 17.637 1.938 0.520 0.537 0.926 0.667 CB 1.200 28 residues pruned to eliminate duplicates Z: 20 27.302 2.038 0.696 0.641 1.000 0.684 N 1.588 20 residues pruned to eliminate duplicates Z: 33 20.565 1.838 0.635 0.478 0.875 0.688 CB 1.413 33 residues pruned to eliminate duplicates Z: 33 18.831 1.892 0.596 0.477 0.938 0.594 CB 1.204 33 residues pruned to eliminate duplicates Z: 6 3.392 1.467 -0.014 0.399 1.000 0.600 CA 1.165 Z: 6 5.822 1.360 0.480 0.675 1.000 0.800 C 1.101 Z: 7 3.422 1.338 0.558 0.269 0.833 0.500 CB 1.045 Z: 7 3.919 1.574 0.416 0.503 0.833 0.500 CB 0.859 Z: 6 2.737 1.735 0.501 0.455 0.600 0.400 CB 0.820 Z: 6 4.755 1.721 0.352 0.351 1.000 0.400 CB 1.074 16 residues pruned to eliminate duplicates Z: 6 4.706 1.856 0.467 0.335 0.800 0.400 CB 1.156 6 residues pruned to eliminate duplicates Z: 13 10.247 1.576 0.418 0.873 1.000 1.000 CB 0.964 13 residues pruned to eliminate duplicates Z: 9 4.780 1.585 0.266 0.817 0.750 0.625 CB 0.853 9 residues pruned to eliminate duplicates Z: 11 9.428 1.617 0.576 0.871 1.000 0.800 CB 0.853 11 residues pruned to eliminate duplicates Z: 15 10.182 1.684 0.693 0.812 0.857 0.714 CB 0.849 15 residues pruned to eliminate duplicates Z: 14 8.769 1.616 0.564 0.655 0.846 0.462 CB 0.985 14 residues pruned to eliminate duplicates Z: 16 12.049 1.656 0.708 0.756 0.867 0.667 CB 1.010 16 residues pruned to eliminate duplicates Z: 17 15.610 1.674 0.576 0.794 0.938 0.938 CB 1.220 18 residues pruned to eliminate duplicates Z: 12 12.682 1.798 0.613 0.853 1.000 0.818 CB 0.974 12 residues pruned to eliminate duplicates Z: 14 14.391 1.773 0.670 0.867 0.923 0.846 CB 1.068 14 residues pruned to eliminate duplicates Z: 16 13.365 1.706 0.584 0.754 0.867 0.733 CB 1.175 16 residues pruned to eliminate duplicates Z: 18 12.239 1.612 0.685 0.691 0.882 0.588 CB 1.040 18 residues pruned to eliminate duplicates Z: 19 13.617 1.652 0.611 0.749 0.944 0.667 CB 1.023 19 residues pruned to eliminate duplicates Z: 16 14.663 1.548 0.842 0.798 0.867 0.867 N 1.181 19 residues pruned to eliminate duplicates Z: 15 11.456 1.626 0.705 0.903 0.857 0.500 CB 0.918 16 residues pruned to eliminate duplicates Z: 6 2.280 1.362 0.507 0.323 1.000 0.400 N 0.604 Z: 6 2.969 1.590 0.401 0.304 0.800 0.600 O 0.927 4 residues pruned to eliminate duplicates Z: 8 6.782 1.634 0.497 0.534 1.000 0.571 CB 1.013 Z: 6 5.841 1.656 0.504 0.425 1.000 0.600 N 1.133 6 residues pruned to eliminate duplicates Z: 11 8.119 1.892 0.566 0.344 0.800 0.500 CB 1.284 14 residues pruned to eliminate duplicates Z: 6 2.833 1.360 1.084 0.284 0.600 0.600 CB 0.951 Z: 6 4.452 1.780 0.393 0.659 0.800 0.000 CB 0.866 6 residues pruned to eliminate duplicates Z: 10 7.007 1.690 0.594 0.621 0.778 0.222 CB 0.995 7 residues pruned to eliminate duplicates Z: 14 14.528 1.788 0.458 0.863 0.923 0.692 CB 1.229 14 residues pruned to eliminate duplicates Z: 22 15.671 1.720 0.642 0.651 0.857 0.476 CB 1.227 22 residues pruned to eliminate duplicates Z: 23 17.710 1.788 0.596 0.595 0.864 0.545 CB 1.399 24 residues pruned to eliminate duplicates Z: 11 14.480 1.791 0.714 0.705 0.800 0.400 O 1.547 11 residues pruned to eliminate duplicates Z: 9 11.563 1.831 0.736 0.628 0.750 0.625 CB 1.520 9 residues pruned to eliminate duplicates Z: 9 13.384 1.866 0.690 0.584 0.875 0.375 CB 1.583 9 residues pruned to eliminate duplicates Z: 12 19.666 1.826 0.823 0.776 0.909 0.727 N 1.535 12 residues pruned to eliminate duplicates Z: 16 12.085 1.806 0.553 0.564 0.733 0.533 CB 1.426 16 residues pruned to eliminate duplicates Z: 14 17.590 1.786 0.800 0.808 0.923 0.769 CB 1.257 14 residues pruned to eliminate duplicates Z: 12 21.047 1.774 0.923 0.827 1.000 0.818 CB 1.403 12 residues pruned to eliminate duplicates Z: 12 18.625 1.732 0.910 0.823 0.909 0.636 CB 1.412 12 residues pruned to eliminate duplicates Z: 11 13.141 1.985 0.458 0.522 0.900 0.500 CB 1.560 11 residues pruned to eliminate duplicates Z: 17 11.461 1.840 0.428 0.378 0.875 0.625 N 1.420 17 residues pruned to eliminate duplicates Z: 24 12.805 1.838 0.452 0.445 0.826 0.478 CB 1.282 24 residues pruned to eliminate duplicates Z: 19 10.780 1.881 0.383 0.450 0.833 0.556 CB 1.234 19 residues pruned to eliminate duplicates Z: 20 11.209 1.922 0.481 0.326 0.789 0.474 CB 1.385 20 residues pruned to eliminate duplicates Z: 20 14.082 1.779 0.566 0.556 0.895 0.684 CB 1.227 8 residues pruned to eliminate duplicates Z: 9 20.954 2.074 0.523 0.890 1.000 0.875 CB 1.687 9 residues pruned to eliminate duplicates Z: 23 12.600 1.874 0.463 0.397 0.818 0.545 CB 1.336 23 residues pruned to eliminate duplicates Z: 20 14.940 1.934 0.528 0.504 0.842 0.579 CB 1.372 20 residues pruned to eliminate duplicates Z: 9 8.894 1.876 0.930 0.400 0.875 0.625 CB 1.103 11 residues pruned to eliminate duplicates Z: 7 2.995 1.416 0.043 0.320 1.000 0.500 N 1.010 4 residues pruned to eliminate duplicates 492 residues left after pruning, divided into chains as follows: A: 8 B: 18 C: 13 D: 13 E: 29 F: 19 G: 17 H: 20 I: 17 J: 6 K: 17 L: 9 M: 26 N: 27 O: 22 P: 26 Q: 13 R: 10 S: 50 T: 28 U: 6 V: 15 W: 6 X: 23 Y: 31 Z: 13 Z: 10 CC for partial structure against native data = 32.14 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.588, Connect. = 0.672 for dens.mod. cycle 1 = 0.300, Contrast = 0.698, Connect. = 0.707 for dens.mod. cycle 2 = 0.300, Contrast = 0.826, Connect. = 0.741 for dens.mod. cycle 3 = 0.300, Contrast = 0.847, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.865, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.870, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.874, Connect. = 0.751 for dens.mod. cycle 7 = 0.300, Contrast = 0.874, Connect. = 0.752 for dens.mod. cycle 8 = 0.300, Contrast = 0.874, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.872, Connect. = 0.754 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2712 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 542 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 15.743 2.063 0.291 0.865 1.000 0.875 O 1.531 B: 19 12.284 1.802 0.359 0.794 0.944 0.833 CB 0.968 C: 10 13.835 1.853 0.702 0.788 0.889 0.889 O 1.278 D: 14 10.860 2.010 0.193 0.769 0.923 0.769 CB 1.073 E: 11 22.543 2.010 0.622 0.928 1.000 1.000 N 1.531 F: 16 24.433 2.036 0.505 0.904 1.000 0.800 CB 1.466 10 residues pruned to eliminate duplicates G: 17 24.451 1.854 0.689 0.911 1.000 0.938 CB 1.383 H: 14 16.074 1.922 0.383 0.901 1.000 0.923 CB 1.197 I: 13 8.572 1.681 0.483 0.465 0.833 0.333 CB 1.234 J: 16 6.781 1.680 0.607 0.424 0.667 0.400 CB 1.053 16 residues pruned to eliminate duplicates K: 11 17.047 2.012 0.730 0.772 0.900 0.700 CB 1.353 8 residues pruned to eliminate duplicates L: 12 17.898 1.890 0.587 0.878 1.000 1.000 O 1.305 9 residues pruned to eliminate duplicates M: 7 6.275 1.751 0.409 0.387 0.833 0.500 N 1.405 N: 17 20.371 1.933 0.537 0.871 1.000 0.812 CB 1.251 O: 14 23.032 1.982 0.853 0.822 0.923 0.615 CB 1.424 P: 18 11.549 1.709 0.237 0.888 1.000 0.882 CB 0.955 18 residues pruned to eliminate duplicates Q: 14 17.919 1.944 0.740 0.807 1.000 0.692 CB 1.124 R: 11 18.940 1.924 0.644 0.912 1.000 1.000 O 1.341 11 residues pruned to eliminate duplicates S: 11 6.323 1.941 0.506 0.352 0.800 0.600 CB 1.003 T: 14 13.216 1.944 0.301 0.841 1.000 0.846 CB 1.081 14 residues pruned to eliminate duplicates U: 27 21.334 1.935 0.602 0.649 0.885 0.500 N 1.328 V: 18 21.275 1.875 0.876 0.887 1.000 0.882 CB 1.058 W: 13 12.356 1.921 0.204 0.882 1.000 0.917 CB 1.116 13 residues pruned to eliminate duplicates X: 12 18.508 2.076 0.524 0.850 1.000 0.727 CB 1.307 12 residues pruned to eliminate duplicates Y: 17 15.901 1.897 0.349 0.912 1.000 0.875 CB 1.101 17 residues pruned to eliminate duplicates Z: 20 8.143 1.884 0.183 0.466 0.842 0.526 CB 1.031 20 residues pruned to eliminate duplicates Z: 18 16.565 1.867 0.186 0.868 0.941 0.882 CB 1.409 18 residues pruned to eliminate duplicates Z: 14 10.810 1.951 0.291 0.298 1.000 0.692 CB 1.491 Z: 12 12.478 1.943 0.503 0.917 0.818 0.818 CB 1.111 12 residues pruned to eliminate duplicates Z: 8 4.743 2.012 0.257 0.373 0.571 0.429 CB 1.421 8 residues pruned to eliminate duplicates Z: 18 16.312 1.840 0.310 0.888 0.941 0.765 CB 1.257 18 residues pruned to eliminate duplicates Z: 18 19.974 1.890 0.488 0.907 1.000 0.765 CB 1.224 19 residues pruned to eliminate duplicates Z: 8 18.607 1.957 0.708 0.899 1.000 1.000 N 1.505 8 residues pruned to eliminate duplicates Z: 15 26.073 2.031 0.580 0.903 1.000 0.929 CB 1.549 17 residues pruned to eliminate duplicates Z: 16 16.225 1.968 0.473 0.837 0.933 0.800 CB 1.158 16 residues pruned to eliminate duplicates Z: 8 5.098 1.641 0.331 0.381 1.000 0.571 CB 1.001 Z: 12 11.298 1.745 0.687 0.693 0.727 0.455 N 1.333 Z: 13 15.475 1.943 0.378 0.820 1.000 0.833 CB 1.263 15 residues pruned to eliminate duplicates Z: 27 15.110 1.842 0.620 0.584 0.808 0.538 CB 1.135 26 residues pruned to eliminate duplicates Z: 7 3.214 1.527 0.484 0.422 0.833 0.500 CB 0.754 Z: 19 10.140 1.762 0.425 0.387 0.833 0.611 CB 1.288 14 residues pruned to eliminate duplicates Z: 8 11.941 1.927 0.407 0.829 0.857 0.714 O 1.461 8 residues pruned to eliminate duplicates Z: 27 17.256 1.856 0.236 0.574 0.962 0.615 CB 1.428 27 residues pruned to eliminate duplicates Z: 14 21.507 1.986 0.555 0.849 1.000 0.769 CB 1.433 14 residues pruned to eliminate duplicates Z: 7 5.790 1.703 0.681 0.369 0.833 0.500 N 1.141 Z: 11 4.764 1.652 0.192 0.321 0.800 0.400 CB 1.165 Z: 10 8.693 1.797 0.509 0.444 1.000 0.667 N 1.132 9 residues pruned to eliminate duplicates Z: 14 13.748 1.906 0.405 0.855 0.923 0.769 CB 1.138 14 residues pruned to eliminate duplicates Z: 13 15.490 2.064 0.088 0.890 1.000 0.833 CB 1.433 13 residues pruned to eliminate duplicates Z: 6 11.903 1.959 0.572 0.618 1.000 0.800 CB 1.547 Z: 18 18.930 1.863 0.262 0.888 1.000 0.882 CB 1.406 18 residues pruned to eliminate duplicates Z: 7 6.829 1.864 0.997 0.733 0.833 0.333 CB 0.729 Z: 8 6.094 1.798 0.516 0.559 0.857 0.857 CB 0.931 Z: 9 5.886 1.862 0.605 0.364 0.875 0.625 CB 0.921 Z: 18 6.588 1.893 0.153 0.299 0.765 0.471 CB 1.198 Z: 19 19.414 1.844 0.501 0.886 0.944 0.833 CB 1.263 19 residues pruned to eliminate duplicates Z: 12 16.802 1.895 0.830 0.858 1.000 0.727 CB 1.076 12 residues pruned to eliminate duplicates Z: 18 20.408 1.960 0.387 0.885 0.941 0.824 CB 1.396 18 residues pruned to eliminate duplicates Z: 15 26.554 2.038 0.586 0.906 1.000 1.000 CB 1.562 15 residues pruned to eliminate duplicates Z: 9 15.922 1.766 0.605 0.842 1.000 0.750 N 1.480 Z: 9 10.965 2.021 1.028 0.401 0.750 0.750 N 1.400 9 residues pruned to eliminate duplicates Z: 18 7.404 1.890 0.349 0.263 0.824 0.471 CB 1.121 10 residues pruned to eliminate duplicates Z: 9 7.472 1.855 0.807 0.498 0.625 0.500 N 1.263 9 residues pruned to eliminate duplicates Z: 7 4.962 1.770 0.905 0.399 0.667 0.333 CB 1.002 Z: 11 9.194 1.743 0.826 0.404 0.900 0.600 CB 1.122 Z: 13 9.713 1.595 0.715 0.742 0.917 0.750 CB 0.900 13 residues pruned to eliminate duplicates Z: 7 5.547 1.862 0.632 0.813 0.833 0.500 CB 0.681 Z: 7 4.285 1.727 0.338 0.465 1.000 0.667 CB 0.784 Z: 11 9.371 1.642 0.445 0.885 0.900 0.800 CB 1.002 Z: 17 16.129 1.873 0.568 0.842 0.750 0.438 CB 1.364 16 residues pruned to eliminate duplicates Z: 17 22.985 1.997 0.943 0.760 0.938 0.500 CB 1.254 12 residues pruned to eliminate duplicates Z: 14 19.687 1.927 0.351 0.926 1.000 0.923 CB 1.471 14 residues pruned to eliminate duplicates Z: 10 9.717 1.944 0.640 0.463 0.889 0.667 CB 1.187 24 residues pruned to eliminate duplicates Z: 19 19.440 1.796 0.722 0.904 1.000 0.778 CB 1.055 19 residues pruned to eliminate duplicates Z: 12 5.916 1.934 -0.076 0.896 1.000 1.000 CB 0.715 Z: 9 6.687 1.764 0.216 0.481 0.875 0.625 CB 1.284 Z: 17 21.841 1.915 0.662 0.901 1.000 0.812 CB 1.225 17 residues pruned to eliminate duplicates Z: 14 20.985 1.929 0.621 0.866 0.923 0.846 O 1.477 15 residues pruned to eliminate duplicates Z: 14 5.883 1.686 0.448 0.381 0.769 0.538 CB 0.987 14 residues pruned to eliminate duplicates Z: 6 5.982 1.742 0.773 0.305 0.800 0.600 CB 1.346 Z: 17 22.325 1.934 0.801 0.907 1.000 0.688 CB 1.139 18 residues pruned to eliminate duplicates Z: 11 5.566 1.741 0.216 0.354 0.800 0.500 CB 1.216 Z: 19 17.598 1.832 0.559 0.862 1.000 0.889 CB 1.067 19 residues pruned to eliminate duplicates Z: 22 8.293 1.788 0.707 0.257 0.667 0.333 CB 1.174 22 residues pruned to eliminate duplicates Z: 16 20.261 1.777 0.820 0.836 0.867 0.600 CB 1.397 Z: 11 20.693 1.818 0.660 0.913 1.000 0.900 N 1.535 11 residues pruned to eliminate duplicates Z: 15 23.325 1.994 0.512 0.916 1.000 0.929 CB 1.460 15 residues pruned to eliminate duplicates Z: 34 23.876 2.020 0.447 0.517 0.939 0.576 CB 1.488 18 residues pruned to eliminate duplicates Z: 14 24.115 2.053 0.790 0.896 1.000 0.923 CB 1.304 15 residues pruned to eliminate duplicates Z: 18 19.110 1.756 0.494 0.855 1.000 0.765 CB 1.304 19 residues pruned to eliminate duplicates Z: 7 9.267 1.662 0.269 0.860 1.000 0.667 CA 1.320 Z: 19 18.482 1.915 0.474 0.811 0.889 0.778 CB 1.324 19 residues pruned to eliminate duplicates Z: 7 5.660 1.575 0.463 0.468 1.000 0.667 CB 1.036 Z: 17 29.854 1.947 0.801 0.880 1.000 0.812 CB 1.543 17 residues pruned to eliminate duplicates Z: 29 18.497 1.967 0.421 0.495 0.929 0.714 CB 1.353 29 residues pruned to eliminate duplicates Z: 10 7.073 1.791 0.298 0.522 0.889 0.667 CB 1.116 8 residues pruned to eliminate duplicates Z: 13 8.739 1.975 0.173 0.843 0.917 0.667 CB 0.884 13 residues pruned to eliminate duplicates Z: 17 13.897 1.651 0.785 0.562 0.938 0.750 CB 1.185 12 residues pruned to eliminate duplicates Z: 16 15.949 1.866 0.575 0.827 1.000 0.600 CB 1.057 16 residues pruned to eliminate duplicates Z: 15 18.193 1.867 0.750 0.880 0.857 0.571 CB 1.259 15 residues pruned to eliminate duplicates Z: 14 7.814 1.779 0.566 0.487 0.769 0.462 CB 1.024 14 residues pruned to eliminate duplicates Z: 13 20.102 1.976 0.451 0.823 1.000 0.833 CB 1.530 13 residues pruned to eliminate duplicates Z: 7 6.615 1.801 0.765 0.490 0.833 0.667 N 1.030 Z: 10 15.139 2.065 0.790 0.887 0.889 0.778 CB 1.107 10 residues pruned to eliminate duplicates Z: 10 12.879 2.006 0.109 0.859 1.000 0.889 CB 1.420 10 residues pruned to eliminate duplicates Z: 15 17.161 1.720 0.689 0.880 1.000 0.714 CB 1.144 11 residues pruned to eliminate duplicates Z: 7 6.762 1.728 0.373 0.464 0.833 0.500 CB 1.448 Z: 16 25.416 1.955 1.148 0.895 0.933 0.467 CB 1.201 16 residues pruned to eliminate duplicates Z: 6 7.954 1.749 0.336 0.876 1.000 1.000 CB 1.107 Z: 13 17.292 1.898 0.601 0.828 1.000 0.833 CB 1.237 13 residues pruned to eliminate duplicates Z: 37 17.341 1.810 0.546 0.509 0.778 0.500 CB 1.316 32 residues pruned to eliminate duplicates Z: 19 14.082 1.856 0.253 0.860 1.000 0.833 CB 1.050 19 residues pruned to eliminate duplicates Z: 13 17.333 1.946 0.501 0.908 1.000 1.000 CB 1.216 13 residues pruned to eliminate duplicates Z: 11 9.385 2.010 0.301 0.901 0.900 0.800 CB 0.901 12 residues pruned to eliminate duplicates Z: 7 3.271 1.647 0.619 0.246 0.667 0.500 CB 1.008 Z: 20 12.094 1.789 0.255 0.839 0.947 0.895 CB 0.975 20 residues pruned to eliminate duplicates Z: 16 6.967 1.719 0.556 0.364 0.733 0.400 CB 1.062 11 residues pruned to eliminate duplicates Z: 10 5.616 1.925 0.348 0.453 0.778 0.556 CB 0.973 Z: 14 15.432 1.951 0.459 0.840 1.000 0.846 CB 1.122 14 residues pruned to eliminate duplicates Z: 12 10.387 1.975 0.178 0.825 0.909 0.909 CB 1.118 12 residues pruned to eliminate duplicates Z: 9 2.915 1.504 0.167 0.192 0.875 0.375 O 0.970 Z: 14 4.631 1.669 0.101 0.273 0.846 0.385 CB 1.069 14 residues pruned to eliminate duplicates Z: 10 7.077 1.908 0.492 0.401 0.889 0.667 CB 1.035 9 residues pruned to eliminate duplicates Z: 11 5.384 1.784 0.152 0.321 0.800 0.600 CB 1.262 9 residues pruned to eliminate duplicates Z: 9 16.710 1.867 0.583 0.864 1.000 0.875 CB 1.466 19 residues pruned to eliminate duplicates Z: 12 11.909 1.788 0.426 0.917 1.000 0.909 O 0.994 12 residues pruned to eliminate duplicates Z: 10 11.963 1.709 0.247 0.851 1.000 1.000 N 1.385 10 residues pruned to eliminate duplicates Z: 17 12.099 1.865 0.522 0.484 0.938 0.500 CB 1.156 29 residues pruned to eliminate duplicates Z: 11 12.381 1.637 0.720 0.865 1.000 0.700 CB 1.019 11 residues pruned to eliminate duplicates Z: 11 8.841 1.508 0.722 0.862 0.900 0.700 CB 0.878 8 residues pruned to eliminate duplicates Z: 15 11.398 1.926 0.231 0.429 1.000 0.786 CB 1.384 15 residues pruned to eliminate duplicates Z: 8 4.781 1.598 0.064 0.373 0.857 0.571 N 1.421 Z: 10 10.189 1.736 0.379 0.821 0.889 0.333 CB 1.208 8 residues pruned to eliminate duplicates Z: 29 17.181 1.876 0.648 0.456 0.821 0.500 CB 1.337 18 residues pruned to eliminate duplicates Z: 7 2.686 1.470 0.370 0.390 0.833 0.667 CB 0.734 Z: 9 3.518 1.651 0.462 0.211 0.750 0.375 CB 0.966 Z: 17 23.839 1.831 0.756 0.850 1.000 0.750 CB 1.373 16 residues pruned to eliminate duplicates Z: 12 19.703 1.997 0.769 0.834 0.909 0.545 N 1.387 12 residues pruned to eliminate duplicates Z: 16 28.198 1.983 0.845 0.886 1.000 0.867 CB 1.436 16 residues pruned to eliminate duplicates 8 1.788 1.321 0.196 0.319 0.857 0.857 N 0.609 ? Z: 9 3.841 1.605 0.298 0.293 0.750 0.375 CB 1.095 Z: 7 10.945 1.775 0.695 0.733 0.833 0.833 N 1.445 7 residues pruned to eliminate duplicates 6 1.931 1.388 0.981 0.588 0.600 0.400 CB 0.481 ? Z: 14 18.956 1.936 0.703 0.817 0.923 0.769 CB 1.312 14 residues pruned to eliminate duplicates 6 0.607 1.588 0.481 0.738 1.000 0.800 CB 0.093 ? Z: 8 4.042 1.805 0.526 0.199 0.714 0.286 CB 1.111 Z: 10 4.877 1.810 0.458 0.464 0.667 0.667 CB 0.958 10 residues pruned to eliminate duplicates Z: 13 11.981 1.625 0.555 0.831 1.000 0.917 CB 1.028 13 residues pruned to eliminate duplicates Z: 16 15.506 1.744 0.492 0.711 0.867 0.600 CB 1.466 15 residues pruned to eliminate duplicates Z: 12 9.127 1.764 0.532 0.776 0.636 0.545 CB 1.254 12 residues pruned to eliminate duplicates 6 1.486 1.341 0.620 0.298 0.600 0.400 CB 0.638 ? Z: 10 6.358 2.004 0.315 0.890 0.889 0.889 CB 0.651 10 residues pruned to eliminate duplicates Z: 11 12.984 1.717 0.725 0.768 0.900 0.500 CB 1.215 11 residues pruned to eliminate duplicates Z: 9 9.903 1.594 0.413 0.900 1.000 0.875 CB 1.110 9 residues pruned to eliminate duplicates Z: 14 6.898 1.697 0.372 0.386 0.769 0.462 N 1.207 Z: 9 5.251 1.934 1.137 0.851 1.000 0.625 CB 0.333 Z: 13 17.112 1.991 0.376 0.851 0.917 0.750 CB 1.456 13 residues pruned to eliminate duplicates Z: 6 2.702 1.318 0.849 0.290 0.600 0.400 N 1.046 Z: 28 19.815 1.929 0.491 0.567 0.926 0.741 CB 1.342 29 residues pruned to eliminate duplicates Z: 20 12.705 1.766 0.206 0.774 0.895 0.684 CB 1.200 20 residues pruned to eliminate duplicates Z: 8 9.011 1.675 0.767 0.610 0.857 0.714 CB 1.210 Z: 26 10.920 1.690 0.531 0.501 0.840 0.480 CB 1.003 19 residues pruned to eliminate duplicates Z: 8 6.069 1.506 1.116 0.543 0.857 0.571 CB 0.805 Z: 17 24.473 2.045 0.434 0.897 1.000 0.812 CB 1.493 17 residues pruned to eliminate duplicates Z: 6 6.612 1.778 0.640 0.827 1.000 0.600 CB 0.764 6 residues pruned to eliminate duplicates Z: 9 10.254 1.763 0.695 0.893 1.000 0.625 CB 0.872 9 residues pruned to eliminate duplicates Z: 11 4.245 1.577 0.391 0.599 0.900 0.500 CB 0.619 Z: 16 19.471 1.974 0.472 0.861 0.867 0.867 CB 1.467 16 residues pruned to eliminate duplicates Z: 7 3.098 1.783 0.202 0.382 0.667 0.667 CB 1.003 Z: 8 3.591 1.507 0.454 0.635 0.857 0.571 CB 0.637 8 residues pruned to eliminate duplicates Z: 10 15.204 1.725 0.614 0.854 1.000 0.889 CB 1.345 10 residues pruned to eliminate duplicates Z: 14 12.092 1.834 0.385 0.855 1.000 0.769 CB 0.974 14 residues pruned to eliminate duplicates Z: 6 3.296 1.545 0.487 0.458 0.800 0.400 CB 0.837 Z: 18 19.367 1.971 0.391 0.884 0.941 0.824 CB 1.316 18 residues pruned to eliminate duplicates Z: 11 4.709 1.578 0.526 0.224 0.700 0.400 CB 1.221 11 residues pruned to eliminate duplicates Z: 17 17.606 1.896 0.730 0.776 0.938 0.500 CB 1.122 17 residues pruned to eliminate duplicates Z: 7 5.216 1.735 -0.042 0.570 0.833 0.667 CB 1.437 7 residues pruned to eliminate duplicates Z: 16 27.397 2.007 0.596 0.932 1.000 1.000 CB 1.542 16 residues pruned to eliminate duplicates Z: 18 10.109 1.682 0.629 0.515 0.824 0.647 CB 1.071 18 residues pruned to eliminate duplicates Z: 19 11.758 1.736 0.890 0.413 0.889 0.500 CB 1.040 11 residues pruned to eliminate duplicates Z: 22 23.684 2.074 0.542 0.632 0.905 0.619 CB 1.578 22 residues pruned to eliminate duplicates Z: 10 13.622 1.826 0.666 0.780 0.889 0.667 O 1.312 10 residues pruned to eliminate duplicates Z: 7 5.626 1.678 0.346 0.762 0.667 0.500 CB 1.209 7 residues pruned to eliminate duplicates Z: 6 8.412 1.709 1.021 0.624 1.000 0.600 CB 0.969 4 residues pruned to eliminate duplicates Z: 16 14.898 1.854 0.446 0.762 0.867 0.800 CB 1.311 16 residues pruned to eliminate duplicates Z: 8 2.502 1.551 0.161 0.358 0.857 0.429 CB 0.714 Z: 7 3.355 1.588 0.150 0.236 0.833 0.500 CB 1.222 Z: 17 19.642 1.931 0.614 0.849 0.938 0.750 CB 1.246 17 residues pruned to eliminate duplicates Z: 14 3.156 1.562 0.024 0.310 0.769 0.385 CB 0.878 Z: 17 26.468 1.909 1.064 0.875 1.000 0.562 CB 1.222 18 residues pruned to eliminate duplicates Z: 13 23.476 1.980 0.803 0.846 1.000 0.417 CB 1.411 13 residues pruned to eliminate duplicates Z: 6 4.562 1.561 0.258 0.438 1.000 0.800 CB 1.107 Z: 6 5.972 1.551 0.599 0.654 0.800 0.800 N 1.167 Z: 13 22.652 1.944 0.856 0.858 1.000 0.750 CB 1.334 14 residues pruned to eliminate duplicates Z: 29 19.097 1.894 0.390 0.532 0.929 0.571 CB 1.430 29 residues pruned to eliminate duplicates Z: 10 8.097 1.652 0.351 0.372 1.000 0.556 CB 1.387 10 residues pruned to eliminate duplicates Z: 16 21.047 1.949 0.705 0.825 0.933 0.533 CB 1.322 16 residues pruned to eliminate duplicates Z: 8 5.871 1.669 0.299 0.492 0.857 0.714 CB 1.204 Z: 13 15.156 1.978 0.357 0.871 1.000 1.000 CB 1.190 13 residues pruned to eliminate duplicates Z: 29 20.801 1.856 0.347 0.671 0.964 0.786 CB 1.393 29 residues pruned to eliminate duplicates Z: 8 3.839 1.535 0.571 0.680 0.714 0.714 CB 0.714 Z: 12 7.744 1.692 0.684 0.358 0.818 0.364 CB 1.167 7 residues pruned to eliminate duplicates Z: 8 5.787 1.560 0.462 0.745 0.857 0.429 CB 0.899 8 residues pruned to eliminate duplicates Z: 16 20.437 1.933 0.597 0.804 0.933 0.733 CB 1.405 16 residues pruned to eliminate duplicates Z: 8 5.474 1.570 0.617 0.399 0.857 0.571 N 1.057 Z: 15 12.572 1.834 0.478 0.507 0.929 0.643 CB 1.326 22 residues pruned to eliminate duplicates Z: 19 8.982 1.809 0.571 0.411 0.778 0.611 CB 1.051 19 residues pruned to eliminate duplicates Z: 12 16.850 1.812 0.586 0.804 1.000 0.636 CB 1.356 13 residues pruned to eliminate duplicates Z: 10 10.022 1.708 0.462 0.892 1.000 0.889 CB 0.962 10 residues pruned to eliminate duplicates Z: 24 24.904 1.853 0.967 0.805 0.913 0.609 CB 1.196 17 residues pruned to eliminate duplicates Z: 8 5.240 1.679 0.763 0.851 1.000 1.000 CB 0.495 Z: 7 3.324 1.431 0.412 0.246 0.833 0.500 N 1.080 6 residues pruned to eliminate duplicates Z: 10 18.425 1.741 0.824 0.900 1.000 1.000 N 1.381 10 residues pruned to eliminate duplicates Z: 6 2.645 1.332 0.768 0.517 0.800 0.600 O 0.617 Z: 8 4.378 1.580 0.146 0.694 0.571 0.571 CB 1.340 8 residues pruned to eliminate duplicates Z: 15 21.829 1.860 0.721 0.882 0.929 0.714 CB 1.420 15 residues pruned to eliminate duplicates Z: 6 6.337 1.980 0.505 0.572 1.000 0.800 CB 0.887 6 residues pruned to eliminate duplicates Z: 23 11.214 1.703 0.236 0.468 0.909 0.682 CB 1.290 23 residues pruned to eliminate duplicates Z: 6 2.908 1.455 0.338 0.375 0.800 0.600 N 0.954 Z: 16 6.619 1.623 0.448 0.416 0.800 0.467 CB 0.992 16 residues pruned to eliminate duplicates Z: 9 8.738 1.980 0.871 0.338 0.750 0.375 N 1.327 9 residues pruned to eliminate duplicates Z: 18 24.684 1.945 0.580 0.834 1.000 0.882 CB 1.460 17 residues pruned to eliminate duplicates Z: 7 6.640 1.923 0.250 0.463 0.833 0.167 CB 1.405 10 residues pruned to eliminate duplicates Z: 7 12.120 1.744 1.087 0.862 1.000 1.000 CB 0.998 Z: 13 12.112 1.942 0.222 0.795 0.917 0.833 CB 1.241 13 residues pruned to eliminate duplicates Z: 7 6.944 1.811 0.253 0.533 1.000 1.000 CB 1.210 7 residues pruned to eliminate duplicates Z: 7 6.689 1.720 0.458 0.677 0.833 0.667 CB 1.110 7 residues pruned to eliminate duplicates Z: 17 16.799 1.849 0.432 0.910 0.938 0.875 CB 1.200 17 residues pruned to eliminate duplicates Z: 6 2.760 1.813 -0.222 0.427 0.800 0.600 N 1.181 Z: 6 5.798 1.974 0.601 0.887 1.000 1.000 CB 0.592 3 residues pruned to eliminate duplicates Z: 8 2.680 1.814 -0.041 0.246 0.714 0.429 CB 1.093 8 residues pruned to eliminate duplicates Z: 13 13.106 1.959 0.451 0.928 1.000 0.917 CB 0.932 13 residues pruned to eliminate duplicates Z: 8 3.277 1.519 0.198 0.211 0.857 0.286 CB 1.116 8 residues pruned to eliminate duplicates Z: 10 3.648 1.454 0.518 0.279 0.556 0.333 O 1.274 Z: 8 6.112 1.652 0.529 0.382 0.714 0.571 CB 1.452 8 residues pruned to eliminate duplicates Z: 11 5.586 1.853 0.427 0.375 0.600 0.500 CB 1.273 Z: 11 5.030 1.632 0.389 0.327 0.700 0.500 N 1.212 11 residues pruned to eliminate duplicates Z: 21 24.170 1.803 0.728 0.874 1.000 0.650 CB 1.263 21 residues pruned to eliminate duplicates Z: 8 3.812 1.838 0.889 0.700 0.714 0.429 CB 0.484 Z: 7 4.532 1.364 0.516 0.702 0.833 0.500 N 0.893 7 residues pruned to eliminate duplicates Z: 6 2.169 1.344 0.711 0.395 0.800 0.600 CB 0.589 Z: 23 13.968 1.875 0.612 0.382 0.864 0.500 CB 1.294 23 residues pruned to eliminate duplicates Z: 6 3.065 1.574 0.576 0.486 0.600 0.600 CB 0.934 5 residues pruned to eliminate duplicates Z: 17 22.316 1.952 0.583 0.781 0.938 0.812 CB 1.503 17 residues pruned to eliminate duplicates Z: 38 15.030 1.827 0.485 0.387 0.784 0.541 CB 1.310 38 residues pruned to eliminate duplicates Z: 7 7.760 1.735 0.480 0.554 0.833 0.667 N 1.404 7 residues pruned to eliminate duplicates Z: 11 5.396 1.709 0.002 0.681 0.800 0.700 CB 1.054 11 residues pruned to eliminate duplicates Z: 13 7.867 1.696 0.745 0.422 0.833 0.500 CB 0.999 Z: 9 8.214 1.513 0.850 0.849 0.875 0.750 CB 0.879 Z: 7 5.522 2.003 0.626 0.852 1.000 0.833 CB 0.512 7 residues pruned to eliminate duplicates Z: 11 5.372 1.737 0.228 0.444 0.900 0.600 CB 0.937 8 residues pruned to eliminate duplicates Z: 7 4.154 1.437 0.551 0.681 0.833 0.667 CB 0.773 Z: 15 20.359 1.980 0.845 0.588 0.929 0.714 CB 1.475 14 residues pruned to eliminate duplicates Z: 18 8.148 1.630 0.386 0.404 0.824 0.588 CB 1.175 18 residues pruned to eliminate duplicates Z: 11 3.805 1.578 0.358 0.260 0.700 0.600 CB 1.056 8 residues pruned to eliminate duplicates Z: 13 7.339 1.498 0.545 0.749 0.750 0.667 CB 0.977 13 residues pruned to eliminate duplicates Z: 7 2.939 1.313 0.537 0.588 0.833 0.500 N 0.656 Z: 11 5.719 1.609 0.735 0.419 0.700 0.500 CB 1.006 11 residues pruned to eliminate duplicates Z: 11 4.996 1.672 0.140 0.318 0.800 0.400 CB 1.266 5 residues pruned to eliminate duplicates Z: 12 3.868 1.804 0.077 0.341 0.636 0.273 CB 1.122 6 1.667 1.603 0.176 0.408 0.600 0.600 CB 0.727 ? Z: 6 4.165 1.562 0.215 0.451 1.000 0.800 CB 1.032 Z: 7 5.674 1.242 0.767 0.737 1.000 0.667 CB 0.853 Z: 10 10.023 2.003 0.347 0.912 1.000 1.000 CB 0.877 19 residues pruned to eliminate duplicates Z: 9 3.650 1.440 0.753 0.246 0.625 0.375 N 1.096 Z: 14 24.058 2.032 0.755 0.882 1.000 0.923 CB 1.354 14 residues pruned to eliminate duplicates Z: 10 5.835 1.592 0.406 0.445 0.889 0.778 CB 1.035 10 residues pruned to eliminate duplicates Z: 7 4.518 1.634 0.366 0.472 0.833 0.500 O 1.020 12 residues pruned to eliminate duplicates Z: 9 9.119 1.543 0.483 0.784 1.000 0.500 N 1.097 9 residues pruned to eliminate duplicates Z: 8 4.533 1.521 0.610 0.383 0.714 0.571 N 1.109 Z: 10 3.268 1.416 0.563 0.260 0.778 0.444 CB 0.833 Z: 7 2.717 1.255 0.930 0.316 0.667 0.500 CB 0.843 7 1.831 1.894 0.047 0.207 0.667 0.500 CB 0.799 ? Z: 11 10.063 1.499 0.866 0.737 1.000 0.700 CB 0.919 9 residues pruned to eliminate duplicates Z: 8 3.643 1.562 0.236 0.472 0.714 0.429 N 1.028 8 residues pruned to eliminate duplicates Z: 7 5.899 1.762 0.691 0.560 0.833 0.333 CB 0.915 7 residues pruned to eliminate duplicates Z: 26 9.814 1.802 0.430 0.381 0.800 0.520 CB 1.080 26 residues pruned to eliminate duplicates Z: 9 11.157 1.725 0.721 0.894 0.875 0.875 N 1.090 9 residues pruned to eliminate duplicates Z: 6 2.998 1.683 0.595 0.277 0.600 0.600 N 1.071 4 residues pruned to eliminate duplicates Z: 8 3.990 1.848 -0.026 0.876 1.000 0.857 CB 0.609 7 residues pruned to eliminate duplicates 6 0.968 0.900 0.593 0.787 1.000 0.400 N 0.234 ? Z: 6 3.718 1.502 0.258 0.299 1.000 0.600 CB 1.102 Z: 27 14.251 1.773 0.720 0.448 0.808 0.423 CB 1.197 27 residues pruned to eliminate duplicates Z: 10 4.007 1.681 0.316 0.411 0.667 0.556 CB 0.995 24 residues pruned to eliminate duplicates Z: 35 20.094 1.992 0.491 0.451 0.882 0.559 CB 1.382 35 residues pruned to eliminate duplicates 8 1.206 1.183 0.711 0.230 0.571 0.571 CB 0.540 ? Z: 7 3.232 1.364 0.379 0.399 0.833 0.667 N 0.936 Z: 7 3.726 1.489 0.274 0.608 0.833 0.500 N 0.869 Z: 7 2.376 1.206 0.277 0.417 0.833 0.500 O 0.825 Z: 7 4.979 1.126 0.501 0.815 1.000 0.833 N 0.915 Z: 6 3.672 1.732 0.667 0.424 1.000 0.800 CB 0.615 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.135 1.328 0.559 0.121 0.800 0.200 N 0.928 6 residues pruned to eliminate duplicates Z: 24 15.133 1.822 0.602 0.678 0.913 0.913 CB 1.006 24 residues pruned to eliminate duplicates Z: 7 9.144 1.848 0.494 0.613 1.000 0.667 CB 1.215 7 residues pruned to eliminate duplicates Z: 10 10.658 1.712 0.715 0.585 1.000 0.889 CB 1.115 17 residues pruned to eliminate duplicates Z: 17 17.358 1.889 0.265 0.870 1.000 0.938 CB 1.325 17 residues pruned to eliminate duplicates Z: 17 21.512 2.046 0.384 0.827 1.000 0.688 CB 1.431 17 residues pruned to eliminate duplicates Z: 18 24.487 2.013 0.497 0.849 0.941 0.824 CB 1.553 18 residues pruned to eliminate duplicates Z: 17 25.031 2.046 0.482 0.861 1.000 0.812 CB 1.516 17 residues pruned to eliminate duplicates Z: 15 21.239 2.122 0.455 0.882 0.929 0.786 CB 1.433 15 residues pruned to eliminate duplicates Z: 15 26.276 2.119 0.618 0.902 1.000 0.857 CB 1.461 17 residues pruned to eliminate duplicates Z: 16 27.262 1.987 0.703 0.945 1.000 1.000 CB 1.440 15 residues pruned to eliminate duplicates Z: 18 25.304 1.913 0.848 0.837 0.941 0.706 CB 1.380 18 residues pruned to eliminate duplicates Z: 16 20.108 1.991 0.687 0.774 0.933 0.600 CB 1.300 16 residues pruned to eliminate duplicates Z: 15 26.362 2.091 0.970 0.860 0.929 0.786 CB 1.354 15 residues pruned to eliminate duplicates Z: 17 21.504 2.039 0.646 0.770 0.875 0.812 CB 1.442 17 residues pruned to eliminate duplicates Z: 16 24.395 2.073 0.762 0.866 0.867 0.867 CB 1.456 16 residues pruned to eliminate duplicates Z: 18 23.680 1.944 0.731 0.795 0.941 0.647 CB 1.400 18 residues pruned to eliminate duplicates Z: 17 21.157 2.037 0.480 0.805 0.938 0.875 CB 1.434 17 residues pruned to eliminate duplicates Z: 17 23.090 1.965 0.530 0.915 1.000 0.812 CB 1.358 17 residues pruned to eliminate duplicates Z: 17 24.872 1.981 0.646 0.914 1.000 0.938 CB 1.348 17 residues pruned to eliminate duplicates Z: 18 8.018 1.657 0.290 0.339 0.882 0.647 CB 1.230 18 residues pruned to eliminate duplicates Z: 11 4.839 1.515 0.024 0.478 0.900 0.500 O 1.121 8 residues pruned to eliminate duplicates Z: 7 8.226 1.767 0.510 0.697 0.833 0.667 CB 1.262 7 residues pruned to eliminate duplicates Z: 14 10.194 1.761 0.697 0.509 0.769 0.538 CB 1.219 19 residues pruned to eliminate duplicates Z: 9 8.927 1.613 0.460 0.743 0.875 0.375 CB 1.233 8 residues pruned to eliminate duplicates Z: 6 3.805 1.518 0.504 0.391 0.800 0.400 CB 1.046 6 residues pruned to eliminate duplicates Z: 15 9.095 1.711 0.713 0.458 0.786 0.500 CB 1.102 15 residues pruned to eliminate duplicates Z: 13 7.701 1.807 0.553 0.432 0.750 0.333 CB 1.134 13 residues pruned to eliminate duplicates Z: 9 6.653 1.811 0.543 0.287 0.875 0.375 CB 1.223 9 residues pruned to eliminate duplicates Z: 13 10.082 1.813 0.617 0.524 0.750 0.417 CB 1.292 13 residues pruned to eliminate duplicates Z: 15 9.631 1.761 0.692 0.403 0.857 0.429 CB 1.117 15 residues pruned to eliminate duplicates Z: 14 12.859 1.877 0.451 0.697 0.923 0.692 CB 1.185 14 residues pruned to eliminate duplicates Z: 8 7.399 1.776 0.733 0.380 1.000 0.286 CB 1.033 8 residues pruned to eliminate duplicates Z: 14 14.738 1.970 0.684 0.616 0.923 0.462 CB 1.197 14 residues pruned to eliminate duplicates Z: 15 14.148 1.939 0.876 0.599 0.786 0.571 CB 1.204 15 residues pruned to eliminate duplicates Z: 15 14.119 1.903 0.620 0.613 0.857 0.357 CB 1.283 15 residues pruned to eliminate duplicates Z: 15 12.446 1.921 0.788 0.495 0.786 0.571 CB 1.239 15 residues pruned to eliminate duplicates Z: 21 11.020 1.830 0.668 0.436 0.750 0.300 N 1.150 21 residues pruned to eliminate duplicates Z: 14 18.160 1.987 0.745 0.581 0.923 0.538 N 1.456 14 residues pruned to eliminate duplicates Z: 10 16.147 1.911 0.900 0.793 0.889 0.667 CB 1.290 10 residues pruned to eliminate duplicates Z: 8 3.949 1.472 1.003 0.310 0.714 0.286 CB 0.875 8 residues pruned to eliminate duplicates Z: 14 17.452 1.877 0.872 0.709 0.923 0.769 CB 1.235 14 residues pruned to eliminate duplicates Z: 7 5.531 1.836 0.286 0.297 0.833 0.333 CB 1.440 7 residues pruned to eliminate duplicates Z: 10 9.072 1.962 0.322 0.354 0.889 0.556 CB 1.536 10 residues pruned to eliminate duplicates Z: 27 18.300 1.883 0.529 0.582 0.962 0.654 CB 1.198 27 residues pruned to eliminate duplicates Z: 6 3.340 1.866 -0.115 0.275 0.800 0.400 O 1.459 6 residues pruned to eliminate duplicates Z: 9 4.902 1.681 0.491 0.148 0.875 0.750 CB 1.220 8 residues pruned to eliminate duplicates Z: 7 4.346 1.710 0.280 0.465 0.667 0.500 CB 1.261 Z: 8 5.334 1.711 0.213 0.413 0.857 0.571 CB 1.242 15 residues pruned to eliminate duplicates Z: 23 17.261 1.899 0.458 0.636 0.909 0.636 CB 1.287 23 residues pruned to eliminate duplicates Z: 18 18.579 1.977 0.644 0.558 0.941 0.588 CB 1.393 18 residues pruned to eliminate duplicates Z: 26 22.340 1.961 0.526 0.608 0.960 0.680 CB 1.403 28 residues pruned to eliminate duplicates Z: 18 23.903 2.019 0.611 0.775 0.941 0.941 CB 1.485 18 residues pruned to eliminate duplicates Z: 14 17.128 2.052 0.693 0.534 0.846 0.615 CB 1.563 14 residues pruned to eliminate duplicates Z: 23 23.835 2.019 0.568 0.679 0.955 0.818 CB 1.426 23 residues pruned to eliminate duplicates Z: 28 22.938 1.940 0.678 0.528 0.889 0.704 CB 1.483 28 residues pruned to eliminate duplicates Z: 21 26.885 2.040 0.665 0.711 0.950 0.750 CB 1.539 21 residues pruned to eliminate duplicates Z: 27 23.765 1.989 0.688 0.573 0.923 0.654 CB 1.401 26 residues pruned to eliminate duplicates Z: 16 24.020 1.897 0.623 0.922 1.000 0.867 CB 1.417 16 residues pruned to eliminate duplicates Z: 22 26.625 1.997 0.670 0.661 1.000 0.810 CB 1.501 22 residues pruned to eliminate duplicates Z: 23 26.355 1.942 0.731 0.679 0.955 0.636 CB 1.486 22 residues pruned to eliminate duplicates Z: 17 25.490 1.895 0.635 0.913 1.000 0.875 CB 1.457 17 residues pruned to eliminate duplicates Z: 26 21.060 1.951 0.555 0.571 0.920 0.760 CB 1.409 26 residues pruned to eliminate duplicates Z: 21 26.756 2.012 0.736 0.724 0.950 0.750 CB 1.473 21 residues pruned to eliminate duplicates Z: 21 31.683 2.015 0.945 0.750 0.950 0.900 CB 1.523 28 residues pruned to eliminate duplicates Z: 16 32.501 1.995 0.933 0.894 1.000 0.800 CB 1.561 15 residues pruned to eliminate duplicates Z: 18 25.456 1.798 0.811 0.858 1.000 0.765 CB 1.395 18 residues pruned to eliminate duplicates Z: 21 8.396 1.684 0.435 0.352 0.800 0.350 CB 1.140 38 residues pruned to eliminate duplicates Z: 30 11.133 1.719 0.484 0.334 0.759 0.448 N 1.281 30 residues pruned to eliminate duplicates Z: 6 2.745 1.606 0.403 0.451 1.000 0.400 CB 0.572 Z: 17 14.064 1.772 0.557 0.736 0.875 0.625 CB 1.178 6 residues pruned to eliminate duplicates Z: 17 19.210 1.911 0.750 0.825 0.938 0.500 CB 1.156 18 residues pruned to eliminate duplicates Z: 19 21.471 1.931 0.768 0.796 0.889 0.500 CB 1.286 16 residues pruned to eliminate duplicates Z: 18 13.603 1.896 0.597 0.723 0.765 0.471 CB 1.165 17 residues pruned to eliminate duplicates Z: 10 14.760 2.171 0.343 0.928 1.000 1.000 CB 1.182 10 residues pruned to eliminate duplicates Z: 14 11.588 1.998 0.386 0.634 0.923 0.692 CB 1.109 14 residues pruned to eliminate duplicates Z: 19 17.190 1.964 0.916 0.729 0.833 0.500 CB 1.052 19 residues pruned to eliminate duplicates Z: 13 18.289 2.117 0.597 0.677 1.000 0.833 CB 1.327 13 residues pruned to eliminate duplicates Z: 12 16.324 2.027 0.607 0.718 0.909 0.818 CB 1.364 12 residues pruned to eliminate duplicates Z: 14 21.341 2.055 0.839 0.668 0.923 0.769 CB 1.453 13 residues pruned to eliminate duplicates Z: 17 18.687 2.024 0.656 0.787 0.875 0.625 CB 1.237 17 residues pruned to eliminate duplicates Z: 13 16.420 2.030 0.563 0.750 1.000 0.833 CB 1.195 13 residues pruned to eliminate duplicates Z: 17 16.986 2.008 0.623 0.563 0.938 0.750 CB 1.307 17 residues pruned to eliminate duplicates Z: 16 13.996 2.016 0.319 0.823 0.933 0.533 CB 1.101 16 residues pruned to eliminate duplicates Z: 13 17.582 2.031 0.787 0.678 0.917 0.667 N 1.295 12 residues pruned to eliminate duplicates Z: 18 22.818 1.930 0.624 0.885 0.941 0.824 CB 1.355 17 residues pruned to eliminate duplicates Z: 18 23.298 1.902 0.623 0.895 1.000 0.706 CB 1.312 18 residues pruned to eliminate duplicates Z: 9 17.114 1.985 0.907 0.790 0.875 0.625 N 1.416 17 residues pruned to eliminate duplicates Z: 16 28.645 2.036 0.790 0.905 1.000 0.800 CB 1.445 16 residues pruned to eliminate duplicates Z: 10 10.543 1.883 1.338 0.714 0.667 0.111 CB 0.987 10 residues pruned to eliminate duplicates Z: 16 13.740 1.844 0.720 0.767 0.667 0.267 CB 1.324 16 residues pruned to eliminate duplicates Z: 13 15.949 1.983 0.779 0.809 0.833 0.333 CB 1.196 13 residues pruned to eliminate duplicates Z: 17 25.139 1.924 0.938 0.853 0.938 0.500 CB 1.329 17 residues pruned to eliminate duplicates Z: 18 20.480 1.960 0.795 0.753 0.882 0.706 CB 1.276 18 residues pruned to eliminate duplicates Z: 11 10.356 1.851 0.364 0.655 0.900 0.800 CB 1.248 11 residues pruned to eliminate duplicates Z: 18 24.700 2.024 0.500 0.866 0.941 0.824 CB 1.535 17 residues pruned to eliminate duplicates Z: 19 22.246 1.916 0.409 0.898 0.944 0.833 CB 1.472 19 residues pruned to eliminate duplicates Z: 20 20.209 1.877 0.960 0.775 0.895 0.579 CB 1.105 20 residues pruned to eliminate duplicates Z: 20 21.029 1.879 0.796 0.764 0.895 0.579 N 1.264 20 residues pruned to eliminate duplicates Z: 13 15.289 2.020 0.670 0.722 0.917 0.750 CB 1.168 13 residues pruned to eliminate duplicates Z: 12 7.835 1.836 0.440 0.491 0.818 0.455 CB 1.103 12 residues pruned to eliminate duplicates Z: 14 12.000 2.069 0.190 0.755 0.923 0.615 CB 1.167 14 residues pruned to eliminate duplicates Z: 13 13.309 2.067 0.283 0.755 0.917 0.833 CB 1.260 13 residues pruned to eliminate duplicates Z: 13 13.198 1.997 0.324 0.745 0.917 0.667 CB 1.263 13 residues pruned to eliminate duplicates Z: 19 13.002 1.937 0.614 0.623 0.778 0.722 CB 1.122 19 residues pruned to eliminate duplicates Z: 15 13.407 1.801 0.558 0.779 0.929 0.714 CB 1.075 15 residues pruned to eliminate duplicates Z: 11 17.623 2.064 0.577 0.804 1.000 0.600 CB 1.313 11 residues pruned to eliminate duplicates Z: 18 11.838 1.973 0.650 0.652 0.765 0.529 CB 1.001 18 residues pruned to eliminate duplicates Z: 18 13.326 1.960 0.355 0.632 0.824 0.647 CB 1.305 18 residues pruned to eliminate duplicates Z: 16 15.386 1.991 0.374 0.777 0.933 0.733 CB 1.219 16 residues pruned to eliminate duplicates Z: 21 13.152 1.957 0.416 0.570 0.850 0.600 CB 1.167 21 residues pruned to eliminate duplicates Z: 24 13.028 1.962 0.334 0.487 0.870 0.435 CB 1.210 40 residues pruned to eliminate duplicates Z: 14 12.815 1.810 0.288 0.891 1.000 1.000 CB 1.096 14 residues pruned to eliminate duplicates Z: 11 9.245 1.851 0.239 0.717 0.900 0.800 CB 1.164 11 residues pruned to eliminate duplicates Z: 10 10.195 1.925 0.203 0.669 1.000 0.667 CB 1.256 10 residues pruned to eliminate duplicates Z: 11 7.688 1.946 0.149 0.556 0.900 0.700 CB 1.144 11 residues pruned to eliminate duplicates Z: 12 10.262 1.916 0.419 0.563 0.909 0.636 CB 1.177 12 residues pruned to eliminate duplicates Z: 19 14.329 1.837 0.303 0.736 1.000 0.778 CB 1.142 19 residues pruned to eliminate duplicates Z: 17 11.614 1.887 0.452 0.788 0.875 0.688 CB 0.940 17 residues pruned to eliminate duplicates Z: 14 14.212 1.958 0.495 0.850 1.000 0.923 CB 0.998 14 residues pruned to eliminate duplicates Z: 25 14.033 1.879 0.481 0.684 0.917 0.708 CB 0.948 25 residues pruned to eliminate duplicates Z: 19 11.181 1.789 0.527 0.680 0.889 0.667 CB 0.920 19 residues pruned to eliminate duplicates Z: 9 8.724 1.715 0.420 0.644 0.875 0.750 CB 1.265 9 residues pruned to eliminate duplicates Z: 13 9.107 1.781 0.534 0.550 0.917 0.583 CB 0.999 13 residues pruned to eliminate duplicates Z: 13 10.353 1.786 0.610 0.578 0.917 0.667 CB 1.052 13 residues pruned to eliminate duplicates Z: 11 5.670 1.563 0.632 0.589 0.700 0.500 CB 0.922 11 residues pruned to eliminate duplicates Z: 16 10.356 1.881 0.620 0.521 0.867 0.733 CB 0.992 16 residues pruned to eliminate duplicates Z: 10 7.437 1.696 0.530 0.579 0.889 0.778 CB 0.996 Z: 6 7.906 1.583 0.437 0.808 1.000 0.800 O 1.188 6 residues pruned to eliminate duplicates Z: 8 7.523 1.537 1.015 0.511 0.857 0.571 N 1.059 10 residues pruned to eliminate duplicates Z: 16 21.292 2.038 0.480 0.922 1.000 1.000 CB 1.281 16 residues pruned to eliminate duplicates Z: 12 11.428 1.877 0.603 0.779 0.818 0.455 CB 1.094 12 residues pruned to eliminate duplicates Z: 17 17.676 1.939 0.470 0.775 0.938 0.688 CB 1.296 17 residues pruned to eliminate duplicates Z: 15 21.009 1.979 0.849 0.810 0.929 0.571 CB 1.262 13 residues pruned to eliminate duplicates Z: 16 22.244 1.930 0.929 0.826 0.933 0.600 CB 1.246 17 residues pruned to eliminate duplicates Z: 15 19.738 1.925 0.743 0.894 0.929 0.857 CB 1.214 17 residues pruned to eliminate duplicates Z: 17 18.838 1.877 0.594 0.873 1.000 0.625 CB 1.146 17 residues pruned to eliminate duplicates Z: 22 14.635 1.823 0.513 0.741 0.952 0.571 CB 0.980 22 residues pruned to eliminate duplicates Z: 18 20.205 1.932 0.658 0.805 1.000 0.765 CB 1.172 18 residues pruned to eliminate duplicates Z: 20 17.908 1.885 0.689 0.766 0.947 0.684 CB 1.076 18 residues pruned to eliminate duplicates Z: 17 24.929 2.001 0.809 0.894 1.000 0.875 CB 1.235 17 residues pruned to eliminate duplicates Z: 16 23.872 1.988 0.847 0.904 1.000 0.933 CB 1.196 19 residues pruned to eliminate duplicates Z: 17 26.229 1.974 0.836 0.920 1.000 0.875 CB 1.274 16 residues pruned to eliminate duplicates Z: 16 28.694 2.029 0.892 0.914 1.000 0.800 CB 1.365 17 residues pruned to eliminate duplicates Z: 17 23.186 1.950 1.029 0.855 1.000 0.625 CB 1.081 16 residues pruned to eliminate duplicates Z: 8 8.455 1.648 0.638 0.704 0.857 0.571 N 1.147 9 residues pruned to eliminate duplicates Z: 10 6.274 1.370 0.636 0.377 0.889 0.111 CB 1.196 9 residues pruned to eliminate duplicates Z: 6 6.706 1.578 0.472 0.666 1.000 0.400 CB 1.108 6 residues pruned to eliminate duplicates Z: 22 13.272 1.887 0.395 0.516 0.905 0.571 CB 1.197 30 residues pruned to eliminate duplicates 6 1.369 1.888 0.189 0.293 0.600 0.400 CB 0.573 ? Z: 10 5.044 1.778 0.300 0.437 0.667 0.222 CB 1.164 10 residues pruned to eliminate duplicates Z: 21 15.592 1.931 0.463 0.484 1.000 0.600 CB 1.255 21 residues pruned to eliminate duplicates Z: 20 12.416 1.778 0.168 0.757 1.000 0.684 CB 1.091 20 residues pruned to eliminate duplicates Z: 21 12.872 1.993 0.398 0.572 0.850 0.750 CB 1.134 21 residues pruned to eliminate duplicates Z: 24 8.897 1.900 0.318 0.316 0.783 0.348 CB 1.160 24 residues pruned to eliminate duplicates Z: 15 12.484 2.008 0.499 0.441 1.000 0.571 CB 1.178 15 residues pruned to eliminate duplicates Z: 13 14.955 1.890 0.536 0.672 1.000 0.667 CB 1.269 13 residues pruned to eliminate duplicates Z: 17 12.400 1.922 0.275 0.574 0.875 0.625 CB 1.346 17 residues pruned to eliminate duplicates Z: 20 15.650 1.835 0.547 0.551 0.947 0.632 CB 1.271 20 residues pruned to eliminate duplicates Z: 21 20.006 2.034 0.678 0.646 0.900 0.650 CB 1.271 22 residues pruned to eliminate duplicates Z: 14 22.442 1.956 0.698 0.886 1.000 0.769 CB 1.352 12 residues pruned to eliminate duplicates Z: 13 20.209 2.032 0.699 0.843 0.917 0.583 CB 1.372 13 residues pruned to eliminate duplicates Z: 24 18.396 2.013 0.806 0.571 0.870 0.696 CB 1.132 24 residues pruned to eliminate duplicates Z: 29 15.987 1.909 0.576 0.508 0.893 0.607 CB 1.116 29 residues pruned to eliminate duplicates Z: 26 19.320 1.974 0.581 0.530 0.880 0.600 CB 1.366 26 residues pruned to eliminate duplicates Z: 24 17.693 1.897 0.622 0.563 0.957 0.652 CB 1.179 24 residues pruned to eliminate duplicates Z: 22 11.760 1.964 0.456 0.403 0.810 0.476 CB 1.228 22 residues pruned to eliminate duplicates Z: 15 13.557 1.842 0.661 0.509 0.929 0.500 CB 1.264 15 residues pruned to eliminate duplicates Z: 19 15.396 1.910 0.666 0.473 1.000 0.611 CB 1.172 19 residues pruned to eliminate duplicates Z: 18 10.316 1.782 0.441 0.394 0.882 0.235 N 1.235 18 residues pruned to eliminate duplicates Z: 10 7.206 1.772 0.520 0.368 0.889 0.222 CB 1.156 10 residues pruned to eliminate duplicates Z: 22 10.912 1.993 0.349 0.447 0.857 0.429 CB 1.091 23 residues pruned to eliminate duplicates Z: 13 15.040 2.019 0.275 0.811 1.000 0.750 CB 1.287 13 residues pruned to eliminate duplicates Z: 27 17.429 1.879 0.668 0.602 0.923 0.615 CB 1.072 27 residues pruned to eliminate duplicates Z: 16 22.167 1.906 0.650 0.748 1.000 0.600 CB 1.458 16 residues pruned to eliminate duplicates Z: 15 20.674 1.871 0.640 0.798 1.000 0.643 CB 1.387 15 residues pruned to eliminate duplicates Z: 25 18.324 1.851 0.648 0.574 0.917 0.458 N 1.246 25 residues pruned to eliminate duplicates Z: 27 22.912 1.933 0.564 0.667 0.923 0.462 CB 1.380 27 residues pruned to eliminate duplicates Z: 13 14.635 1.867 0.842 0.840 0.833 0.417 CB 1.100 13 residues pruned to eliminate duplicates Z: 35 23.526 1.909 0.631 0.649 0.941 0.588 CB 1.198 35 residues pruned to eliminate duplicates Z: 21 21.148 1.829 0.502 0.846 1.000 0.600 CB 1.279 21 residues pruned to eliminate duplicates Z: 30 20.800 1.900 0.604 0.568 0.897 0.483 CB 1.324 30 residues pruned to eliminate duplicates Z: 28 20.269 1.872 0.603 0.612 0.889 0.407 CB 1.315 28 residues pruned to eliminate duplicates Z: 25 23.848 1.976 0.652 0.675 0.917 0.417 CB 1.385 25 residues pruned to eliminate duplicates Z: 19 20.850 1.950 0.672 0.728 0.889 0.389 CB 1.381 19 residues pruned to eliminate duplicates Z: 19 12.528 1.834 0.513 0.476 0.889 0.333 CB 1.227 18 residues pruned to eliminate duplicates Z: 19 20.275 1.870 0.679 0.844 0.889 0.444 CB 1.274 19 residues pruned to eliminate duplicates Z: 23 18.119 1.959 0.593 0.637 0.864 0.409 CB 1.261 23 residues pruned to eliminate duplicates Z: 41 20.085 1.889 0.570 0.605 0.875 0.475 CB 1.108 35 residues pruned to eliminate duplicates Z: 8 6.340 1.453 0.616 0.472 1.000 0.714 N 1.050 8 residues pruned to eliminate duplicates Z: 14 11.869 1.839 0.722 0.470 0.769 0.538 CB 1.392 15 residues pruned to eliminate duplicates Z: 6 5.333 1.768 0.833 0.376 0.800 0.600 CB 1.050 6 residues pruned to eliminate duplicates Z: 8 10.940 1.883 0.632 0.578 1.000 0.571 CB 1.249 7 residues pruned to eliminate duplicates Z: 6 9.007 1.898 0.271 0.643 1.000 1.000 CB 1.462 Z: 7 4.417 1.499 0.565 0.613 1.000 0.667 CB 0.691 7 residues pruned to eliminate duplicates Z: 18 18.772 2.021 0.585 0.562 0.941 0.706 CB 1.422 32 residues pruned to eliminate duplicates Z: 15 19.651 1.863 0.664 0.738 1.000 0.786 CB 1.369 14 residues pruned to eliminate duplicates Z: 19 18.381 1.736 0.742 0.721 1.000 0.611 CB 1.174 15 residues pruned to eliminate duplicates Z: 11 23.204 2.007 0.827 0.856 1.000 0.800 O 1.475 11 residues pruned to eliminate duplicates Z: 18 16.672 1.994 0.588 0.585 0.882 0.706 CB 1.333 18 residues pruned to eliminate duplicates Z: 19 15.960 1.906 0.548 0.511 0.833 0.722 N 1.512 19 residues pruned to eliminate duplicates Z: 16 15.837 1.947 0.670 0.547 0.867 0.867 N 1.386 16 residues pruned to eliminate duplicates Z: 16 20.690 2.021 0.694 0.635 0.933 0.800 N 1.473 16 residues pruned to eliminate duplicates Z: 21 17.086 1.925 0.850 0.518 0.800 0.600 CB 1.318 21 residues pruned to eliminate duplicates Z: 24 18.029 1.905 0.631 0.566 0.957 0.826 CB 1.187 24 residues pruned to eliminate duplicates Z: 20 20.761 1.889 0.625 0.704 1.000 0.895 CB 1.289 20 residues pruned to eliminate duplicates Z: 17 20.813 1.929 0.720 0.625 1.000 0.750 CB 1.393 17 residues pruned to eliminate duplicates Z: 14 8.005 1.843 0.429 0.451 0.692 0.385 CB 1.281 14 residues pruned to eliminate duplicates Z: 12 9.242 1.702 0.791 0.546 0.909 0.455 CB 0.961 12 residues pruned to eliminate duplicates Z: 14 10.281 1.861 0.494 0.613 0.692 0.385 CB 1.331 14 residues pruned to eliminate duplicates Z: 13 14.124 1.879 0.811 0.656 0.833 0.167 CB 1.244 14 residues pruned to eliminate duplicates Z: 12 12.958 1.628 0.750 0.779 0.909 0.545 N 1.180 12 residues pruned to eliminate duplicates Z: 16 15.287 1.840 0.804 0.660 0.867 0.333 CB 1.182 15 residues pruned to eliminate duplicates Z: 12 13.532 1.775 0.795 0.613 0.818 0.636 CB 1.406 12 residues pruned to eliminate duplicates Z: 14 12.748 1.890 0.674 0.606 0.769 0.462 CB 1.313 14 residues pruned to eliminate duplicates Z: 18 12.679 1.884 0.600 0.543 0.824 0.412 CB 1.188 16 residues pruned to eliminate duplicates Z: 6 2.915 1.402 0.278 0.389 1.000 0.400 CB 0.818 5 residues pruned to eliminate duplicates Z: 8 3.392 1.659 0.554 0.614 0.714 0.429 CB 0.625 Z: 6 2.765 1.361 0.546 0.217 1.000 0.600 N 0.820 6 residues pruned to eliminate duplicates Z: 8 5.633 1.490 0.882 0.758 0.714 0.571 CB 0.845 8 residues pruned to eliminate duplicates Z: 6 2.878 1.645 0.537 0.641 0.800 0.800 CB 0.558 6 residues pruned to eliminate duplicates Z: 6 2.390 1.598 0.424 0.689 0.800 0.800 CB 0.494 6 residues pruned to eliminate duplicates Z: 6 4.123 1.772 0.446 0.678 0.800 0.600 CB 0.764 6 residues pruned to eliminate duplicates Z: 13 7.703 1.675 0.373 0.425 0.833 0.500 CB 1.254 12 residues pruned to eliminate duplicates Z: 8 8.817 1.495 0.719 0.557 1.000 0.429 N 1.227 8 residues pruned to eliminate duplicates Z: 8 4.963 1.488 0.647 0.384 0.714 0.429 CA 1.213 8 residues pruned to eliminate duplicates Z: 8 9.345 1.728 0.318 0.540 1.000 0.429 O 1.491 8 residues pruned to eliminate duplicates Z: 10 9.156 1.672 0.556 0.468 1.000 0.444 CB 1.211 10 residues pruned to eliminate duplicates Z: 16 7.490 1.578 0.604 0.301 0.800 0.467 O 1.193 13 residues pruned to eliminate duplicates Z: 7 7.725 1.654 0.528 0.628 0.833 0.667 O 1.327 7 residues pruned to eliminate duplicates Z: 7 3.173 1.445 0.458 0.324 0.833 0.167 N 0.896 7 residues pruned to eliminate duplicates Z: 10 7.920 1.724 0.275 0.647 0.889 0.556 CB 1.178 10 residues pruned to eliminate duplicates Z: 10 8.235 1.721 0.348 0.617 0.889 0.333 CB 1.192 10 residues pruned to eliminate duplicates Z: 8 9.867 1.879 0.169 0.771 1.000 0.571 CB 1.336 8 residues pruned to eliminate duplicates Z: 8 8.204 1.873 -0.081 0.738 1.000 0.286 CB 1.455 8 residues pruned to eliminate duplicates Z: 16 10.689 1.852 0.317 0.561 0.733 0.467 CB 1.455 16 residues pruned to eliminate duplicates Z: 11 7.386 1.706 0.396 0.512 0.700 0.300 CB 1.384 11 residues pruned to eliminate duplicates Z: 7 5.059 1.833 0.197 0.594 0.667 0.500 N 1.291 7 residues pruned to eliminate duplicates Z: 22 10.815 1.718 0.497 0.508 0.762 0.429 CB 1.195 22 residues pruned to eliminate duplicates Z: 12 5.966 1.732 0.468 0.336 0.636 0.364 CB 1.330 12 residues pruned to eliminate duplicates Z: 18 11.498 1.811 0.402 0.551 0.706 0.529 CB 1.480 18 residues pruned to eliminate duplicates Z: 24 11.846 1.709 0.406 0.480 0.826 0.522 CB 1.270 24 residues pruned to eliminate duplicates Z: 16 13.957 1.839 0.491 0.590 0.867 0.600 N 1.391 16 residues pruned to eliminate duplicates Z: 23 11.826 1.752 0.373 0.443 0.773 0.364 N 1.438 23 residues pruned to eliminate duplicates Z: 13 11.132 1.733 0.414 0.518 0.917 0.417 N 1.405 13 residues pruned to eliminate duplicates Z: 22 13.338 1.737 0.524 0.568 0.857 0.476 CB 1.202 24 residues pruned to eliminate duplicates Z: 7 3.896 1.358 0.456 0.405 0.833 0.500 O 1.067 7 residues pruned to eliminate duplicates Z: 10 8.930 1.777 0.358 0.462 0.889 0.556 N 1.442 10 residues pruned to eliminate duplicates Z: 29 14.075 1.754 0.486 0.425 0.857 0.536 CB 1.287 29 residues pruned to eliminate duplicates Z: 11 4.473 1.667 0.224 0.306 0.800 0.400 CB 1.075 11 residues pruned to eliminate duplicates Z: 27 9.779 1.651 0.465 0.381 0.692 0.385 CB 1.300 27 residues pruned to eliminate duplicates Z: 32 15.145 1.772 0.562 0.403 0.839 0.516 CB 1.298 32 residues pruned to eliminate duplicates Z: 13 6.904 1.769 0.542 0.340 0.750 0.333 CB 1.160 13 residues pruned to eliminate duplicates Z: 32 14.756 1.778 0.556 0.437 0.839 0.516 CB 1.219 32 residues pruned to eliminate duplicates Z: 19 9.383 1.728 0.594 0.404 0.722 0.444 CB 1.230 19 residues pruned to eliminate duplicates Z: 18 9.424 1.704 0.793 0.269 0.882 0.529 CB 1.103 18 residues pruned to eliminate duplicates Z: 39 16.414 1.762 0.567 0.452 0.789 0.447 CB 1.282 39 residues pruned to eliminate duplicates Z: 17 11.179 1.828 0.628 0.418 0.875 0.625 CB 1.169 17 residues pruned to eliminate duplicates Z: 12 7.519 1.910 0.697 0.417 0.818 0.545 CB 0.933 12 residues pruned to eliminate duplicates Z: 16 8.841 1.943 0.473 0.378 0.867 0.467 CB 1.048 16 residues pruned to eliminate duplicates Z: 14 6.598 1.778 0.599 0.414 0.923 0.615 CB 0.763 14 residues pruned to eliminate duplicates Z: 22 8.263 1.783 0.421 0.310 0.857 0.333 CB 1.026 22 residues pruned to eliminate duplicates Z: 6 3.593 1.788 0.626 0.307 1.000 0.400 CB 0.685 6 residues pruned to eliminate duplicates Z: 11 4.053 1.767 0.689 0.394 0.900 0.500 CB 0.534 11 residues pruned to eliminate duplicates Z: 13 6.145 1.614 0.737 0.415 0.750 0.500 CB 0.922 13 residues pruned to eliminate duplicates Z: 28 10.181 1.792 0.577 0.395 0.852 0.444 CB 0.909 30 residues pruned to eliminate duplicates Z: 6 3.382 1.503 0.180 0.315 0.800 0.600 CB 1.309 6 residues pruned to eliminate duplicates Z: 22 14.404 1.980 0.436 0.644 0.905 0.714 CB 1.068 22 residues pruned to eliminate duplicates Z: 12 8.451 1.984 0.266 0.370 0.909 0.545 CB 1.283 12 residues pruned to eliminate duplicates Z: 11 9.627 2.011 0.544 0.415 0.800 0.600 CB 1.339 11 residues pruned to eliminate duplicates Z: 28 11.236 1.838 0.585 0.296 0.815 0.519 CB 1.145 28 residues pruned to eliminate duplicates Z: 11 9.853 2.055 0.492 0.218 0.900 0.400 CB 1.573 11 residues pruned to eliminate duplicates Z: 17 10.188 1.925 0.532 0.239 0.812 0.438 CB 1.438 17 residues pruned to eliminate duplicates Z: 11 7.713 2.046 0.292 0.262 0.900 0.700 CB 1.345 11 residues pruned to eliminate duplicates Z: 11 6.648 1.918 0.361 0.221 0.900 0.300 CB 1.241 11 residues pruned to eliminate duplicates Z: 23 9.398 1.936 0.376 0.273 0.727 0.409 CB 1.338 23 residues pruned to eliminate duplicates Z: 22 9.052 1.869 0.340 0.231 0.857 0.524 CB 1.258 22 residues pruned to eliminate duplicates Z: 14 8.010 1.950 0.329 0.219 0.923 0.462 CB 1.291 14 residues pruned to eliminate duplicates Z: 33 20.834 2.019 0.484 0.437 0.938 0.562 CB 1.400 33 residues pruned to eliminate duplicates Z: 15 6.256 1.796 0.279 0.276 0.714 0.429 CB 1.314 15 residues pruned to eliminate duplicates Z: 30 21.723 1.984 0.457 0.511 0.931 0.621 CB 1.482 30 residues pruned to eliminate duplicates Z: 30 18.999 1.930 0.467 0.484 0.897 0.552 CB 1.412 30 residues pruned to eliminate duplicates Z: 25 10.020 1.785 0.213 0.332 0.875 0.542 CB 1.297 25 residues pruned to eliminate duplicates Z: 20 14.869 1.929 0.392 0.488 0.895 0.474 CB 1.436 20 residues pruned to eliminate duplicates Z: 37 20.630 1.970 0.375 0.411 0.972 0.500 CB 1.433 37 residues pruned to eliminate duplicates Z: 25 23.373 2.039 0.653 0.547 0.875 0.667 CB 1.545 25 residues pruned to eliminate duplicates Z: 26 23.393 2.017 0.527 0.557 0.960 0.640 CB 1.497 26 residues pruned to eliminate duplicates Z: 27 19.036 2.027 0.388 0.527 0.885 0.615 CB 1.461 27 residues pruned to eliminate duplicates Z: 26 24.208 2.063 0.580 0.553 0.920 0.600 CB 1.533 26 residues pruned to eliminate duplicates Z: 19 20.674 2.136 0.508 0.629 0.889 0.722 CB 1.508 19 residues pruned to eliminate duplicates Z: 34 22.536 2.011 0.625 0.457 0.848 0.515 CB 1.479 34 residues pruned to eliminate duplicates Z: 26 22.035 2.038 0.504 0.551 0.920 0.560 CB 1.487 26 residues pruned to eliminate duplicates Z: 31 24.324 1.983 0.577 0.487 0.933 0.667 CB 1.541 31 residues pruned to eliminate duplicates Z: 29 22.239 2.014 0.522 0.530 0.929 0.714 CB 1.433 29 residues pruned to eliminate duplicates Z: 30 20.658 1.990 0.485 0.504 0.931 0.552 CB 1.389 30 residues pruned to eliminate duplicates Z: 42 19.768 1.948 0.443 0.436 0.927 0.610 CB 1.266 42 residues pruned to eliminate duplicates Z: 30 22.583 1.968 0.501 0.504 0.966 0.621 CB 1.464 30 residues pruned to eliminate duplicates Z: 29 20.743 1.958 0.410 0.513 0.964 0.536 CB 1.454 29 residues pruned to eliminate duplicates Z: 29 21.788 2.017 0.509 0.531 0.929 0.571 CB 1.414 29 residues pruned to eliminate duplicates Z: 28 24.433 2.017 0.546 0.569 0.963 0.741 CB 1.465 27 residues pruned to eliminate duplicates Z: 8 7.086 1.622 0.364 0.876 1.000 0.714 CB 0.880 8 residues pruned to eliminate duplicates Z: 12 9.564 1.670 0.684 0.758 0.909 0.636 CB 0.897 12 residues pruned to eliminate duplicates Z: 31 14.310 1.636 0.504 0.503 0.867 0.567 CB 1.222 46 residues pruned to eliminate duplicates Z: 12 10.652 1.664 0.663 0.769 0.909 0.636 CB 1.006 7 residues pruned to eliminate duplicates Z: 11 8.422 1.645 0.512 0.831 1.000 0.800 CB 0.805 11 residues pruned to eliminate duplicates Z: 13 11.558 1.691 0.523 0.771 0.917 0.833 CB 1.112 11 residues pruned to eliminate duplicates Z: 9 9.052 1.693 0.661 0.843 0.875 0.875 CB 0.969 9 residues pruned to eliminate duplicates Z: 10 9.661 1.713 0.581 0.886 1.000 0.667 CB 0.858 11 residues pruned to eliminate duplicates Z: 17 10.495 1.564 0.728 0.779 0.812 0.500 CB 0.934 17 residues pruned to eliminate duplicates Z: 14 13.567 1.630 0.626 0.838 0.923 0.692 CB 1.149 13 residues pruned to eliminate duplicates Z: 15 13.209 1.654 0.748 0.813 0.857 0.786 CB 1.085 15 residues pruned to eliminate duplicates Z: 11 14.585 1.736 0.844 0.913 1.000 0.600 CB 1.020 11 residues pruned to eliminate duplicates Z: 9 6.091 1.544 0.409 0.638 0.750 0.375 N 1.159 4 residues pruned to eliminate duplicates Z: 6 6.480 1.838 0.148 0.811 1.000 0.600 CB 1.047 6 residues pruned to eliminate duplicates Z: 10 7.376 1.721 0.555 0.585 0.778 0.222 CB 1.089 9 residues pruned to eliminate duplicates Z: 8 9.676 1.687 0.841 0.844 1.000 0.286 CB 0.876 8 residues pruned to eliminate duplicates Z: 25 10.195 1.711 0.544 0.346 0.833 0.333 CB 1.117 17 residues pruned to eliminate duplicates Z: 15 20.276 1.838 0.655 0.820 0.929 0.500 N 1.454 15 residues pruned to eliminate duplicates Z: 13 15.748 1.888 0.645 0.771 0.917 0.583 CB 1.256 13 residues pruned to eliminate duplicates Z: 16 15.258 1.753 0.746 0.724 0.800 0.533 CB 1.314 25 residues pruned to eliminate duplicates Z: 11 13.536 1.599 0.694 0.769 0.900 0.600 CB 1.384 11 residues pruned to eliminate duplicates Z: 31 20.774 1.851 0.582 0.581 0.933 0.567 CB 1.283 37 residues pruned to eliminate duplicates Z: 14 21.345 1.891 0.487 0.911 1.000 0.846 CB 1.493 14 residues pruned to eliminate duplicates Z: 30 14.872 1.775 0.445 0.556 0.862 0.517 CB 1.183 30 residues pruned to eliminate duplicates Z: 20 16.110 1.777 0.529 0.706 0.895 0.526 CB 1.260 20 residues pruned to eliminate duplicates Z: 32 20.063 1.802 0.570 0.575 0.903 0.581 CB 1.312 32 residues pruned to eliminate duplicates Z: 14 8.506 1.758 0.600 0.328 0.846 0.462 CB 1.197 8 residues pruned to eliminate duplicates Z: 16 11.163 1.685 0.864 0.713 0.667 0.133 CB 1.135 6 residues pruned to eliminate duplicates Z: 6 6.073 1.525 0.593 0.466 1.000 0.800 N 1.157 6 residues pruned to eliminate duplicates Z: 8 8.160 1.896 0.530 0.353 1.000 0.857 CB 1.246 8 residues pruned to eliminate duplicates Z: 8 5.575 1.833 0.819 0.273 0.714 0.571 CB 1.144 8 residues pruned to eliminate duplicates Z: 9 8.111 1.837 0.411 0.341 1.000 0.625 CB 1.315 9 residues pruned to eliminate duplicates Z: 21 13.175 1.785 0.514 0.380 1.000 0.650 CB 1.238 21 residues pruned to eliminate duplicates Z: 21 8.831 1.719 0.309 0.314 0.950 0.550 CB 1.136 21 residues pruned to eliminate duplicates Z: 15 13.168 1.907 0.463 0.504 0.929 0.857 CB 1.353 15 residues pruned to eliminate duplicates Z: 23 15.257 1.784 0.626 0.447 0.955 0.727 CB 1.240 24 residues pruned to eliminate duplicates Z: 6 3.822 1.504 0.191 0.446 1.000 0.800 N 1.009 Z: 7 4.345 1.614 0.083 0.349 1.000 0.333 CB 1.196 13 residues pruned to eliminate duplicates Z: 25 16.124 1.782 0.540 0.499 0.875 0.542 CB 1.372 25 residues pruned to eliminate duplicates Z: 17 13.061 1.848 0.321 0.530 0.875 0.688 CB 1.485 17 residues pruned to eliminate duplicates Z: 24 14.606 1.823 0.467 0.456 0.870 0.609 CB 1.370 24 residues pruned to eliminate duplicates Z: 19 12.793 1.926 0.297 0.461 0.944 0.667 CB 1.330 19 residues pruned to eliminate duplicates Z: 20 16.615 1.935 0.469 0.477 0.947 0.789 CB 1.448 20 residues pruned to eliminate duplicates Z: 29 12.094 1.795 0.448 0.401 0.893 0.643 CB 1.093 29 residues pruned to eliminate duplicates Z: 26 14.531 1.807 0.660 0.449 0.840 0.520 CB 1.215 26 residues pruned to eliminate duplicates Z: 11 12.376 1.806 0.806 0.649 0.900 0.300 CB 1.161 11 residues pruned to eliminate duplicates Z: 18 12.626 1.808 0.667 0.509 0.765 0.412 CB 1.317 18 residues pruned to eliminate duplicates Z: 30 17.130 1.855 0.580 0.403 0.897 0.586 CB 1.342 30 residues pruned to eliminate duplicates Z: 25 20.013 1.886 0.723 0.499 0.917 0.708 CB 1.372 23 residues pruned to eliminate duplicates Z: 6 7.837 1.571 0.966 0.461 1.000 0.800 O 1.182 6 residues pruned to eliminate duplicates Z: 30 20.285 1.888 0.724 0.456 0.862 0.483 CB 1.405 30 residues pruned to eliminate duplicates Z: 25 17.866 1.866 0.591 0.450 0.917 0.833 CB 1.411 25 residues pruned to eliminate duplicates Z: 28 21.067 1.884 0.768 0.513 0.889 0.519 CB 1.352 28 residues pruned to eliminate duplicates Z: 19 16.746 1.858 0.855 0.537 0.833 0.500 CB 1.325 19 residues pruned to eliminate duplicates Z: 8 11.158 1.880 0.803 0.460 1.000 0.714 N 1.296 8 residues pruned to eliminate duplicates Z: 11 10.259 1.767 0.934 0.397 1.000 0.800 N 1.059 11 residues pruned to eliminate duplicates Z: 9 4.306 1.542 0.580 0.338 0.875 0.500 N 0.852 9 residues pruned to eliminate duplicates Z: 11 7.781 1.754 0.103 0.464 1.000 0.600 N 1.320 Z: 6 2.730 1.291 0.032 0.555 1.000 0.800 N 0.868 6 residues pruned to eliminate duplicates Z: 9 9.856 1.763 0.502 0.558 0.875 0.625 N 1.421 11 residues pruned to eliminate duplicates 6 0.613 1.066 0.992 0.674 1.000 0.800 N 0.110 ? Z: 6 3.628 1.849 -0.046 0.617 0.800 0.800 CB 1.030 Z: 12 6.322 1.543 0.342 0.654 0.909 0.545 CB 0.877 6 residues pruned to eliminate duplicates Z: 7 5.338 1.485 0.389 0.620 0.833 0.667 CB 1.133 7 residues pruned to eliminate duplicates Z: 7 2.251 1.640 0.219 0.398 0.500 0.333 CB 1.024 7 residues pruned to eliminate duplicates Z: 6 4.510 1.408 0.393 0.568 1.000 0.600 O 0.963 4 residues pruned to eliminate duplicates 498 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 6 E: 8 F: 17 G: 16 H: 14 I: 22 J: 17 K: 25 L: 11 M: 10 N: 8 O: 17 P: 26 Q: 41 R: 25 S: 19 T: 6 U: 79 V: 14 W: 23 X: 38 Y: 9 Z: 8 Z: 8 Z: 10 CC for partial structure against native data = 34.22 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.676 for dens.mod. cycle 1 = 0.300, Contrast = 0.712, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.834, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.852, Connect. = 0.746 for dens.mod. cycle 4 = 0.300, Contrast = 0.867, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.869, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.873, Connect. = 0.751 for dens.mod. cycle 7 = 0.300, Contrast = 0.873, Connect. = 0.752 for dens.mod. cycle 8 = 0.300, Contrast = 0.873, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.871, Connect. = 0.754 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2767 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 518 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 19.844 2.001 0.681 0.901 1.000 0.933 CB 1.087 B: 19 15.855 1.899 0.461 0.856 0.833 0.833 CB 1.192 C: 10 18.408 1.934 0.643 0.853 0.889 0.889 CB 1.607 D: 15 9.713 1.614 0.373 0.893 1.000 0.929 CB 0.841 E: 12 27.346 2.088 0.785 0.887 1.000 0.636 CB 1.595 F: 13 31.954 2.088 0.918 0.885 1.000 0.917 N 1.664 12 residues pruned to eliminate duplicates G: 8 6.215 1.600 0.494 0.644 0.857 0.286 N 1.002 H: 16 25.476 1.888 0.708 0.919 1.000 0.933 O 1.437 I: 15 19.648 1.931 0.507 0.900 1.000 0.857 CB 1.288 J: 17 23.878 1.931 0.722 0.884 1.000 0.812 CB 1.297 16 residues pruned to eliminate duplicates K: 15 21.674 1.973 0.531 0.869 0.929 0.929 O 1.508 15 residues pruned to eliminate duplicates L: 13 3.272 1.919 0.158 0.195 0.583 0.417 CB 1.050 M: 10 9.238 1.668 0.579 0.784 0.778 0.556 N 1.171 N: 18 24.496 1.927 0.780 0.929 1.000 0.882 CB 1.212 15 residues pruned to eliminate duplicates O: 12 7.657 1.584 0.654 0.410 0.818 0.364 CB 1.184 P: 14 21.345 1.846 1.058 0.873 1.000 0.692 CB 1.135 Q: 19 6.366 1.689 0.489 0.301 0.778 0.444 CB 0.958 R: 13 15.647 1.894 0.341 0.911 1.000 0.833 CB 1.261 S: 17 20.016 2.009 0.328 0.914 1.000 0.938 CB 1.326 19 residues pruned to eliminate duplicates T: 19 18.238 1.843 0.519 0.830 1.000 0.722 CB 1.154 19 residues pruned to eliminate duplicates U: 17 15.437 1.865 0.820 0.757 0.875 0.688 CB 1.034 8 residues pruned to eliminate duplicates V: 24 15.520 1.853 0.604 0.596 0.913 0.739 CB 1.088 24 residues pruned to eliminate duplicates W: 13 29.048 2.008 0.926 0.882 1.000 0.583 N 1.569 13 residues pruned to eliminate duplicates X: 7 5.750 1.763 0.384 0.378 0.833 0.500 CB 1.315 Y: 10 10.353 1.927 0.446 0.457 0.889 0.444 CB 1.456 10 residues pruned to eliminate duplicates Z: 18 15.177 1.870 0.718 0.781 0.824 0.529 CB 1.086 18 residues pruned to eliminate duplicates Z: 14 25.373 2.061 0.713 0.914 0.923 0.923 CB 1.527 14 residues pruned to eliminate duplicates Z: 15 11.979 1.805 0.480 0.382 0.929 0.500 N 1.464 9 residues pruned to eliminate duplicates Z: 19 9.180 1.944 0.264 0.271 0.833 0.556 CB 1.371 13 residues pruned to eliminate duplicates Z: 12 14.304 1.813 0.517 0.871 1.000 0.818 O 1.144 12 residues pruned to eliminate duplicates Z: 13 27.260 2.064 0.796 0.894 0.917 0.833 CB 1.660 13 residues pruned to eliminate duplicates Z: 7 4.495 1.460 0.190 0.603 0.833 0.500 CB 1.150 Z: 12 11.748 1.717 0.550 0.717 0.909 0.545 CB 1.203 Z: 16 22.781 1.967 0.677 0.894 1.000 1.000 CB 1.279 16 residues pruned to eliminate duplicates Z: 10 17.454 1.870 0.802 0.867 1.000 0.667 N 1.263 10 residues pruned to eliminate duplicates Z: 17 24.517 1.885 0.551 0.924 1.000 0.875 CB 1.473 Z: 21 24.153 1.868 0.572 0.856 1.000 0.700 CB 1.357 17 residues pruned to eliminate duplicates Z: 18 19.858 1.924 0.531 0.903 0.941 0.941 CB 1.239 19 residues pruned to eliminate duplicates Z: 6 6.388 1.856 0.476 0.451 0.800 0.400 CB 1.371 6 residues pruned to eliminate duplicates Z: 11 16.747 2.075 0.262 0.901 1.000 1.000 CB 1.443 11 residues pruned to eliminate duplicates Z: 14 11.983 1.838 0.292 0.864 0.923 0.923 CB 1.111 14 residues pruned to eliminate duplicates Z: 12 12.020 1.893 0.334 0.907 1.000 1.000 CB 1.020 12 residues pruned to eliminate duplicates Z: 13 6.796 1.885 0.395 0.378 0.833 0.500 CB 1.020 Z: 8 5.909 1.673 0.137 0.589 0.857 0.571 CB 1.259 Z: 6 3.134 1.683 0.212 0.418 0.800 0.400 CB 0.936 6 1.885 1.595 0.469 0.347 0.600 0.400 CB 0.708 ? Z: 12 14.083 1.624 0.654 0.889 1.000 1.000 CB 1.138 Z: 18 18.813 1.952 0.363 0.838 0.941 0.824 CB 1.361 18 residues pruned to eliminate duplicates Z: 12 16.230 1.906 0.548 0.902 1.000 1.000 CB 1.183 12 residues pruned to eliminate duplicates Z: 11 9.522 1.795 0.622 0.297 1.000 0.600 CB 1.298 Z: 6 3.166 1.670 0.493 0.301 0.600 0.600 N 1.182 Z: 13 20.822 1.958 0.728 0.826 0.833 0.583 CB 1.607 12 residues pruned to eliminate duplicates Z: 14 18.406 1.881 1.054 0.793 0.846 0.692 CB 1.208 12 residues pruned to eliminate duplicates Z: 8 6.593 1.916 0.352 0.477 0.714 0.571 CB 1.378 8 residues pruned to eliminate duplicates Z: 12 9.485 1.741 0.447 0.781 0.909 0.818 CB 0.974 11 residues pruned to eliminate duplicates Z: 17 11.340 1.971 0.487 0.425 0.750 0.438 CB 1.394 21 residues pruned to eliminate duplicates Z: 8 9.611 1.789 0.838 0.661 0.857 0.714 CB 1.110 Z: 15 9.774 1.811 0.634 0.422 0.929 0.571 CB 1.031 Z: 9 7.398 1.964 0.800 0.868 0.875 0.875 CB 0.618 Z: 8 3.916 2.061 0.186 0.889 1.000 0.857 CB 0.436 8 residues pruned to eliminate duplicates Z: 20 17.421 1.877 0.202 0.843 0.947 0.895 CB 1.392 20 residues pruned to eliminate duplicates Z: 12 24.291 2.067 0.765 0.879 1.000 0.818 N 1.456 12 residues pruned to eliminate duplicates Z: 14 13.851 1.871 0.509 0.715 0.923 0.615 CB 1.213 14 residues pruned to eliminate duplicates Z: 11 13.719 2.009 0.154 0.903 1.000 0.800 CB 1.333 11 residues pruned to eliminate duplicates Z: 27 13.217 1.832 0.477 0.398 0.769 0.385 CB 1.387 32 residues pruned to eliminate duplicates Z: 18 20.869 1.936 0.443 0.914 1.000 0.882 CB 1.281 18 residues pruned to eliminate duplicates Z: 15 30.881 2.034 0.888 0.927 1.000 0.786 CB 1.506 16 residues pruned to eliminate duplicates Z: 12 24.431 2.119 0.497 0.924 1.000 1.000 O 1.630 12 residues pruned to eliminate duplicates Z: 29 26.009 1.990 0.567 0.516 0.964 0.643 CB 1.610 27 residues pruned to eliminate duplicates Z: 17 10.711 1.698 0.479 0.411 0.938 0.500 CB 1.248 Z: 7 5.081 1.662 0.412 0.473 0.833 0.833 CB 1.090 Z: 6 6.322 1.505 0.601 0.794 0.800 0.600 CB 1.134 6 residues pruned to eliminate duplicates Z: 15 20.133 1.934 0.630 0.913 1.000 0.714 CB 1.208 15 residues pruned to eliminate duplicates Z: 7 5.457 1.963 0.579 0.875 0.833 0.833 CB 0.627 Z: 10 4.011 1.714 0.068 0.302 0.667 0.444 N 1.366 Z: 17 18.817 2.047 0.615 0.581 0.938 0.875 CB 1.404 16 residues pruned to eliminate duplicates Z: 7 12.020 1.858 0.792 0.626 1.000 0.833 CB 1.310 7 residues pruned to eliminate duplicates Z: 14 16.483 1.770 0.670 0.818 1.000 0.846 CB 1.173 10 residues pruned to eliminate duplicates Z: 11 8.690 1.746 0.551 0.557 0.800 0.600 CB 1.200 Z: 14 20.180 1.957 0.782 0.892 1.000 0.846 CB 1.154 14 residues pruned to eliminate duplicates Z: 13 13.135 1.998 0.295 0.858 0.917 0.833 CB 1.176 13 residues pruned to eliminate duplicates Z: 8 2.027 1.478 0.636 0.396 0.571 0.286 CB 0.619 Z: 7 3.900 1.652 0.153 0.262 0.833 0.333 CB 1.316 Z: 16 26.857 1.891 0.901 0.876 0.933 0.733 N 1.502 16 residues pruned to eliminate duplicates Z: 17 20.822 1.808 0.779 0.756 1.000 0.625 CB 1.289 17 residues pruned to eliminate duplicates Z: 14 8.790 1.794 0.520 0.490 0.846 0.769 CB 1.067 Z: 12 9.527 1.889 0.103 0.798 0.909 0.818 CB 1.169 12 residues pruned to eliminate duplicates Z: 12 22.483 1.962 0.542 0.880 1.000 0.909 CB 1.623 12 residues pruned to eliminate duplicates Z: 13 5.143 1.687 0.289 0.368 0.833 0.500 CB 0.943 Z: 10 8.302 1.623 0.557 0.550 0.889 0.667 N 1.173 7 residues pruned to eliminate duplicates Z: 8 4.405 1.683 0.221 0.321 0.714 0.571 CB 1.382 Z: 18 21.354 1.935 0.571 0.923 0.941 0.882 CB 1.272 18 residues pruned to eliminate duplicates Z: 11 17.393 1.994 0.600 0.794 0.900 0.700 CB 1.480 9 residues pruned to eliminate duplicates Z: 13 8.461 1.739 0.372 0.347 0.917 0.500 CB 1.318 10 residues pruned to eliminate duplicates Z: 9 7.569 1.671 0.385 0.807 0.875 0.625 CB 1.011 9 residues pruned to eliminate duplicates Z: 9 7.215 1.937 0.292 0.460 1.000 1.000 CB 1.062 9 residues pruned to eliminate duplicates Z: 8 7.601 1.482 0.848 0.475 0.857 0.571 CA 1.255 Z: 13 23.143 1.933 0.700 0.913 0.917 0.833 O 1.570 13 residues pruned to eliminate duplicates Z: 12 2.944 1.448 0.892 0.250 0.636 0.182 CB 0.679 Z: 11 12.120 1.728 0.690 0.518 1.000 0.600 CB 1.290 11 residues pruned to eliminate duplicates Z: 6 4.598 1.654 0.300 0.800 1.000 0.600 CB 0.736 6 residues pruned to eliminate duplicates Z: 6 5.363 1.868 0.302 0.401 0.800 0.600 CB 1.368 Z: 17 21.058 1.935 0.679 0.865 1.000 0.688 CB 1.188 16 residues pruned to eliminate duplicates Z: 28 11.306 1.668 0.464 0.402 0.741 0.407 CB 1.334 32 residues pruned to eliminate duplicates 6 1.597 1.363 0.417 0.722 0.800 0.800 CB 0.379 ? Z: 18 12.790 2.025 0.410 0.543 0.824 0.647 CB 1.264 18 residues pruned to eliminate duplicates Z: 10 9.219 1.773 0.397 0.891 1.000 1.000 CB 0.892 Z: 12 14.290 2.054 0.632 0.867 1.000 0.909 CB 0.940 12 residues pruned to eliminate duplicates Z: 12 16.391 1.971 0.683 0.862 0.909 0.818 CB 1.203 12 residues pruned to eliminate duplicates Z: 15 18.789 1.941 0.533 0.905 1.000 0.786 CB 1.201 15 residues pruned to eliminate duplicates Z: 14 15.767 1.908 0.332 0.796 1.000 0.923 CB 1.327 14 residues pruned to eliminate duplicates 6 1.691 1.486 0.313 0.295 0.600 0.400 CB 0.812 ? Z: 31 18.472 1.900 0.449 0.610 0.933 0.533 CB 1.182 23 residues pruned to eliminate duplicates Z: 8 3.311 1.725 0.053 0.376 0.714 0.571 CB 1.102 Z: 15 10.058 1.855 0.350 0.780 0.929 0.571 CB 0.903 15 residues pruned to eliminate duplicates Z: 10 5.264 1.802 0.376 0.438 1.000 0.667 CB 0.754 7 residues pruned to eliminate duplicates Z: 7 5.015 1.637 0.265 0.481 0.833 0.500 CB 1.209 Z: 19 12.176 1.880 0.345 0.548 0.889 0.667 CB 1.219 19 residues pruned to eliminate duplicates Z: 18 18.093 1.684 0.709 0.750 1.000 0.588 N 1.220 18 residues pruned to eliminate duplicates Z: 13 18.153 1.708 1.033 0.893 1.000 0.583 CB 1.084 Z: 8 4.744 1.682 0.200 0.440 0.857 0.429 CB 1.103 Z: 19 11.577 1.825 0.593 0.421 0.833 0.611 CB 1.224 13 residues pruned to eliminate duplicates Z: 29 21.479 1.953 0.397 0.626 0.857 0.607 CB 1.542 22 residues pruned to eliminate duplicates Z: 18 18.547 1.888 0.708 0.863 0.941 0.824 CB 1.087 18 residues pruned to eliminate duplicates Z: 18 19.490 1.789 0.612 0.872 0.941 0.706 CB 1.269 18 residues pruned to eliminate duplicates Z: 17 10.191 1.533 0.469 0.796 0.938 0.938 CB 0.931 10 residues pruned to eliminate duplicates Z: 8 12.761 1.851 0.505 0.844 1.000 0.714 CB 1.288 11 residues pruned to eliminate duplicates Z: 6 3.351 1.279 0.715 0.462 0.800 0.400 CB 0.888 Z: 20 12.955 1.767 0.575 0.844 0.895 0.789 CB 0.888 15 residues pruned to eliminate duplicates Z: 17 17.193 1.879 0.481 0.874 0.938 0.812 CB 1.199 16 residues pruned to eliminate duplicates Z: 6 4.191 1.654 0.510 0.626 1.000 0.800 CB 0.666 6 residues pruned to eliminate duplicates Z: 13 6.889 1.669 0.603 0.507 0.833 0.417 CB 0.886 13 residues pruned to eliminate duplicates Z: 11 23.271 2.011 1.065 0.921 1.000 0.800 CB 1.248 26 residues pruned to eliminate duplicates Z: 19 20.916 1.783 0.518 0.888 1.000 0.833 CB 1.313 19 residues pruned to eliminate duplicates Z: 6 3.520 1.726 0.336 0.501 0.600 0.600 O 1.136 6 residues pruned to eliminate duplicates Z: 6 10.744 1.879 1.046 0.603 1.000 0.800 CB 1.133 6 residues pruned to eliminate duplicates Z: 9 8.057 1.911 0.328 0.665 0.625 0.375 CB 1.542 9 residues pruned to eliminate duplicates Z: 16 18.599 1.927 0.713 0.871 1.000 0.533 CB 1.062 16 residues pruned to eliminate duplicates Z: 23 8.422 1.697 0.412 0.459 0.864 0.500 CB 0.904 23 residues pruned to eliminate duplicates Z: 15 25.348 1.941 0.751 0.922 0.929 0.571 CB 1.510 15 residues pruned to eliminate duplicates Z: 10 7.058 2.061 0.400 0.206 0.778 0.444 CB 1.486 10 residues pruned to eliminate duplicates Z: 9 16.427 1.806 0.580 0.891 1.000 1.000 CB 1.463 Z: 8 6.034 1.617 0.272 0.829 1.000 1.000 O 0.834 6 residues pruned to eliminate duplicates Z: 6 9.442 1.918 0.465 0.666 1.000 0.800 CB 1.289 6 residues pruned to eliminate duplicates Z: 11 9.773 1.726 0.571 0.779 0.900 0.700 CB 0.990 13 residues pruned to eliminate duplicates Z: 8 17.900 1.936 0.629 0.905 1.000 1.000 CB 1.526 9 residues pruned to eliminate duplicates Z: 7 4.026 1.745 0.575 0.248 0.667 0.333 O 1.199 4 residues pruned to eliminate duplicates Z: 7 7.930 1.713 0.486 0.765 0.833 0.667 N 1.207 8 residues pruned to eliminate duplicates Z: 6 4.448 1.553 0.737 0.788 0.800 0.600 CB 0.715 6 residues pruned to eliminate duplicates Z: 25 11.232 1.681 0.546 0.379 0.875 0.583 CB 1.147 22 residues pruned to eliminate duplicates Z: 16 22.557 2.045 0.333 0.930 1.000 1.000 CB 1.494 16 residues pruned to eliminate duplicates Z: 9 5.780 1.785 0.154 0.522 0.875 0.500 CB 1.110 9 residues pruned to eliminate duplicates Z: 9 8.541 1.666 0.113 0.785 1.000 0.875 CB 1.267 8 residues pruned to eliminate duplicates Z: 16 20.004 1.737 0.809 0.878 1.000 0.933 CB 1.192 22 residues pruned to eliminate duplicates Z: 7 8.800 1.862 0.443 0.852 1.000 1.000 CB 0.988 Z: 16 12.165 1.654 0.518 0.585 0.867 0.467 N 1.331 16 residues pruned to eliminate duplicates Z: 31 14.287 1.991 0.408 0.406 0.867 0.500 CB 1.185 31 residues pruned to eliminate duplicates Z: 10 6.799 1.751 0.364 0.536 0.889 0.889 CB 1.031 7 residues pruned to eliminate duplicates Z: 9 7.433 1.886 0.190 0.622 0.875 0.750 CB 1.193 Z: 9 11.624 1.607 1.310 0.809 1.000 0.875 CB 0.846 9 residues pruned to eliminate duplicates Z: 10 13.232 1.810 0.864 0.769 1.000 0.556 CB 1.030 10 residues pruned to eliminate duplicates Z: 21 19.013 1.825 0.332 0.853 0.950 0.700 CB 1.361 21 residues pruned to eliminate duplicates 6 1.997 1.904 0.265 0.100 0.800 0.600 CB 0.772 ? Z: 12 10.740 1.943 0.238 0.820 0.909 0.636 CB 1.121 12 residues pruned to eliminate duplicates Z: 10 8.537 1.688 0.480 0.483 0.889 0.667 CB 1.303 Z: 10 4.052 1.727 0.398 0.225 0.889 0.444 CB 0.868 Z: 14 8.250 1.951 0.519 0.239 0.923 0.538 CB 1.132 14 residues pruned to eliminate duplicates Z: 8 2.076 1.456 0.462 0.296 0.571 0.571 CB 0.810 Z: 15 15.814 1.895 0.656 0.869 0.929 0.714 CB 1.059 15 residues pruned to eliminate duplicates Z: 15 25.387 1.944 0.776 0.903 1.000 0.929 CB 1.400 15 residues pruned to eliminate duplicates Z: 6 2.245 1.868 0.092 0.278 0.600 0.400 CB 1.054 Z: 12 18.766 2.040 0.317 0.912 1.000 1.000 O 1.492 12 residues pruned to eliminate duplicates Z: 6 4.159 1.902 0.549 0.522 0.600 0.400 CB 1.029 Z: 14 11.231 1.840 0.882 0.887 0.615 0.385 CB 1.054 14 residues pruned to eliminate duplicates Z: 15 30.336 1.982 0.834 0.916 1.000 0.786 CB 1.576 15 residues pruned to eliminate duplicates Z: 6 6.412 1.569 0.323 0.750 0.800 0.800 CA 1.381 Z: 18 7.297 1.762 0.458 0.421 0.706 0.529 CB 1.059 18 residues pruned to eliminate duplicates Z: 9 8.007 1.739 0.519 0.548 0.750 0.375 O 1.364 Z: 6 5.412 1.648 0.842 0.627 0.800 0.800 CB 0.885 Z: 6 3.534 1.680 0.385 0.589 0.800 0.600 CB 0.780 5 residues pruned to eliminate duplicates Z: 22 25.830 1.823 0.543 0.904 1.000 1.000 CB 1.427 22 residues pruned to eliminate duplicates Z: 10 17.887 1.953 0.845 0.879 1.000 0.667 CB 1.200 10 residues pruned to eliminate duplicates Z: 6 3.270 1.619 0.297 0.478 1.000 1.000 CB 0.712 Z: 8 7.149 1.845 -0.040 0.722 1.000 0.714 CB 1.248 8 residues pruned to eliminate duplicates Z: 16 20.842 1.715 0.695 0.863 1.000 0.867 CB 1.359 15 residues pruned to eliminate duplicates Z: 8 12.501 1.785 0.385 0.862 1.000 0.714 O 1.404 8 residues pruned to eliminate duplicates Z: 7 5.330 1.786 0.625 0.584 0.833 0.333 CB 0.830 Z: 14 15.325 2.055 0.608 0.819 0.846 0.769 CB 1.153 14 residues pruned to eliminate duplicates Z: 10 14.869 1.663 0.571 0.905 1.000 1.000 O 1.350 9 residues pruned to eliminate duplicates Z: 7 8.702 1.782 0.797 0.885 1.000 1.000 CB 0.801 Z: 6 10.767 1.601 0.658 0.861 1.000 1.000 O 1.332 6 residues pruned to eliminate duplicates Z: 12 29.341 2.028 0.841 0.891 1.000 0.636 N 1.704 12 residues pruned to eliminate duplicates Z: 9 6.921 1.771 0.554 0.527 0.875 0.750 CB 0.989 Z: 14 16.360 1.862 0.600 0.703 0.923 0.615 CB 1.372 14 residues pruned to eliminate duplicates Z: 6 2.551 1.340 0.738 0.590 0.800 0.400 CB 0.562 Z: 6 8.199 1.534 0.550 0.800 1.000 1.000 N 1.187 Z: 20 14.363 1.895 0.327 0.557 0.895 0.632 CB 1.385 10 residues pruned to eliminate duplicates Z: 8 9.715 1.722 0.674 0.864 1.000 0.857 CB 0.934 8 residues pruned to eliminate duplicates Z: 27 23.284 2.079 0.503 0.498 0.923 0.692 CB 1.586 27 residues pruned to eliminate duplicates Z: 11 5.607 1.635 0.393 0.419 0.900 0.400 CB 0.941 11 residues pruned to eliminate duplicates Z: 8 3.607 1.786 0.579 0.409 0.714 0.429 CB 0.744 Z: 19 11.835 1.805 0.700 0.397 0.833 0.444 N 1.216 12 residues pruned to eliminate duplicates Z: 6 3.070 1.842 0.122 0.761 0.800 0.800 CB 0.658 5 residues pruned to eliminate duplicates Z: 7 6.902 1.540 0.400 0.545 1.000 0.333 N 1.250 25 residues pruned to eliminate duplicates Z: 6 8.713 1.798 0.764 0.648 0.800 0.800 N 1.339 12 residues pruned to eliminate duplicates Z: 14 23.219 1.994 0.711 0.887 1.000 0.538 CB 1.361 14 residues pruned to eliminate duplicates Z: 11 5.131 1.764 0.639 0.439 0.700 0.500 CB 0.853 Z: 14 20.840 1.752 0.811 0.916 1.000 0.923 CB 1.287 14 residues pruned to eliminate duplicates Z: 9 9.946 1.644 0.193 0.886 1.000 1.000 CB 1.293 7 residues pruned to eliminate duplicates Z: 9 8.162 1.729 0.727 0.624 0.875 0.750 CB 0.982 9 residues pruned to eliminate duplicates Z: 16 8.576 1.996 0.350 0.235 0.800 0.467 CB 1.397 16 residues pruned to eliminate duplicates Z: 9 3.762 1.778 0.255 0.250 0.625 0.500 CB 1.272 9 residues pruned to eliminate duplicates Z: 7 3.736 1.657 1.037 0.769 0.833 0.333 CB 0.427 Z: 8 6.546 1.908 0.314 0.506 0.714 0.714 CB 1.373 8 residues pruned to eliminate duplicates Z: 8 3.621 1.516 0.485 0.433 0.714 0.286 N 0.912 8 residues pruned to eliminate duplicates Z: 17 7.281 1.661 0.347 0.428 0.938 0.438 CB 0.935 15 residues pruned to eliminate duplicates Z: 7 4.435 1.657 0.017 0.367 0.833 0.500 O 1.487 7 residues pruned to eliminate duplicates Z: 11 11.075 1.598 0.708 0.843 1.000 0.900 CB 0.956 12 residues pruned to eliminate duplicates Z: 7 4.267 1.483 0.798 0.325 0.833 0.500 CB 0.951 Z: 8 9.252 1.643 0.483 0.872 1.000 1.000 CB 1.046 Z: 10 6.335 1.572 0.541 0.794 1.000 0.667 CB 0.674 10 residues pruned to eliminate duplicates Z: 8 6.162 1.666 0.284 0.803 1.000 0.571 CB 0.836 Z: 6 6.416 1.517 0.705 0.699 1.000 0.400 CB 0.925 Z: 6 4.612 1.687 0.364 0.415 0.800 0.200 CB 1.224 Z: 13 9.931 1.661 0.770 0.842 1.000 0.583 CB 0.726 13 residues pruned to eliminate duplicates Z: 7 2.169 1.441 -0.055 0.680 0.833 0.667 CB 0.661 7 residues pruned to eliminate duplicates Z: 15 4.090 1.454 0.091 0.294 0.929 0.357 CB 0.935 Z: 7 5.050 1.688 0.000 0.596 0.833 0.667 CB 1.336 Z: 6 8.049 1.801 0.243 0.646 1.000 0.600 CB 1.404 6 residues pruned to eliminate duplicates Z: 8 6.283 1.678 0.477 0.483 0.714 0.571 CB 1.364 8 residues pruned to eliminate duplicates Z: 6 6.152 1.812 0.548 0.403 0.800 0.400 CB 1.357 Z: 16 19.761 2.006 0.371 0.899 0.933 0.933 CB 1.421 16 residues pruned to eliminate duplicates Z: 8 4.147 1.580 0.343 0.380 0.857 0.429 CB 0.979 Z: 15 6.669 1.800 0.426 0.389 0.786 0.500 CB 0.994 15 residues pruned to eliminate duplicates Z: 29 16.679 1.868 0.573 0.628 0.929 0.500 CB 1.025 28 residues pruned to eliminate duplicates Z: 25 9.901 1.684 0.667 0.246 0.833 0.583 CB 1.158 26 residues pruned to eliminate duplicates Z: 9 4.644 1.503 0.332 0.401 0.875 0.500 CB 1.041 9 residues pruned to eliminate duplicates Z: 11 3.126 1.514 0.155 0.266 0.700 0.600 CB 1.054 Z: 12 5.127 1.668 0.299 0.297 0.818 0.545 CB 1.093 12 residues pruned to eliminate duplicates Z: 10 3.115 1.495 0.283 0.646 0.778 0.556 CB 0.607 Z: 9 14.644 1.848 0.443 0.919 1.000 1.000 CB 1.368 9 residues pruned to eliminate duplicates Z: 11 6.345 1.856 0.514 0.387 0.800 0.500 CB 1.006 Z: 9 5.035 1.663 0.432 0.505 0.875 0.625 CB 0.850 9 residues pruned to eliminate duplicates Z: 8 5.777 1.745 0.459 0.411 0.714 0.429 CB 1.317 8 residues pruned to eliminate duplicates Z: 6 4.466 1.419 0.449 0.573 1.000 0.400 CB 0.906 Z: 14 9.330 1.619 0.528 0.823 1.000 0.769 CB 0.790 12 residues pruned to eliminate duplicates Z: 9 16.842 1.729 0.852 0.901 1.000 0.750 N 1.327 15 residues pruned to eliminate duplicates Z: 12 13.590 1.797 0.635 0.624 0.909 0.818 CB 1.364 12 residues pruned to eliminate duplicates Z: 7 3.138 1.593 -0.221 0.619 1.000 1.000 CB 0.922 Z: 23 10.953 1.619 0.557 0.434 0.818 0.545 CB 1.212 29 residues pruned to eliminate duplicates Z: 15 10.207 1.789 0.126 0.863 1.000 0.929 CB 0.994 14 residues pruned to eliminate duplicates Z: 13 8.125 1.707 0.316 0.355 0.917 0.500 CB 1.332 10 residues pruned to eliminate duplicates Z: 9 5.058 1.481 0.466 0.724 0.750 0.500 N 0.897 8 residues pruned to eliminate duplicates Z: 13 21.086 2.010 0.823 0.888 1.000 0.917 CB 1.197 23 residues pruned to eliminate duplicates Z: 12 7.398 1.572 0.368 0.802 0.727 0.455 CB 1.096 12 residues pruned to eliminate duplicates Z: 6 4.538 1.650 -0.072 0.831 1.000 0.600 CB 0.995 Z: 10 7.680 1.556 0.290 0.819 0.889 0.556 CB 1.088 10 residues pruned to eliminate duplicates Z: 6 4.872 1.438 0.104 0.814 1.000 0.800 O 1.044 Z: 21 17.682 1.776 0.582 0.843 0.900 0.600 CB 1.164 21 residues pruned to eliminate duplicates Z: 26 13.808 1.688 0.645 0.507 0.880 0.480 CB 1.122 26 residues pruned to eliminate duplicates Z: 11 2.146 1.541 0.628 0.200 0.600 0.300 CB 0.645 11 residues pruned to eliminate duplicates 6 1.292 1.344 0.869 0.497 0.400 0.400 N 0.577 ? Z: 8 5.432 1.555 0.387 0.780 0.857 0.857 CB 0.868 Z: 14 8.232 1.685 0.267 0.622 0.923 0.692 CB 1.033 14 residues pruned to eliminate duplicates Z: 10 6.582 1.779 0.402 0.338 0.778 0.556 CB 1.348 14 residues pruned to eliminate duplicates Z: 11 9.243 1.683 0.642 0.418 1.000 0.800 N 1.152 10 residues pruned to eliminate duplicates Z: 13 16.379 2.002 0.712 0.588 0.917 0.583 CB 1.383 13 residues pruned to eliminate duplicates 6 1.312 1.261 0.435 0.299 0.800 0.400 O 0.507 ? 6 1.764 1.680 0.694 0.886 1.000 1.000 CB 0.200 ? 6 1.570 1.648 0.023 0.523 0.600 0.600 CB 0.678 ? Z: 8 4.147 1.556 0.668 0.714 0.857 0.571 CB 0.580 6 residues pruned to eliminate duplicates Z: 9 3.444 1.396 0.601 0.181 0.750 0.375 O 1.066 Z: 6 2.001 1.051 0.577 0.297 0.800 0.800 N 0.847 Z: 12 13.432 1.878 0.880 0.456 0.818 0.455 CB 1.467 10 residues pruned to eliminate duplicates Z: 10 11.782 1.953 0.497 0.802 0.889 0.778 CB 1.161 10 residues pruned to eliminate duplicates Z: 9 7.567 1.743 0.400 0.581 0.875 0.750 CB 1.159 9 residues pruned to eliminate duplicates Z: 6 2.100 1.505 0.170 0.297 0.600 0.400 O 1.116 Z: 16 23.872 1.922 0.658 0.872 1.000 1.000 O 1.410 16 residues pruned to eliminate duplicates Z: 28 19.684 1.899 0.492 0.667 1.000 0.519 CB 1.145 28 residues pruned to eliminate duplicates Z: 6 4.634 1.349 0.724 0.745 0.800 0.600 N 0.894 5 residues pruned to eliminate duplicates Z: 9 3.547 1.770 0.637 0.241 0.875 0.375 CB 0.667 7 residues pruned to eliminate duplicates Z: 16 10.164 1.792 0.887 0.366 0.733 0.267 CB 1.221 16 residues pruned to eliminate duplicates Z: 6 2.001 1.123 0.881 0.252 0.800 0.400 C 0.704 Z: 10 3.812 1.514 0.882 0.338 0.667 0.333 CB 0.798 7 residues pruned to eliminate duplicates Z: 9 8.547 1.658 0.873 0.662 0.875 0.375 N 0.957 Z: 22 13.789 1.805 0.570 0.362 0.952 0.571 CB 1.293 22 residues pruned to eliminate duplicates Z: 14 11.119 1.748 0.410 0.606 0.923 0.615 CB 1.226 14 residues pruned to eliminate duplicates Z: 20 11.380 1.734 0.281 0.828 1.000 0.789 CB 0.885 20 residues pruned to eliminate duplicates Z: 8 9.279 1.483 0.946 0.837 0.857 0.429 CB 1.060 7 residues pruned to eliminate duplicates Z: 7 8.310 1.845 0.414 0.749 0.833 0.667 N 1.250 6 residues pruned to eliminate duplicates Z: 6 3.809 1.571 0.375 0.422 1.000 0.400 CB 0.855 Z: 17 15.283 2.009 0.341 0.521 0.938 0.688 CB 1.481 17 residues pruned to eliminate duplicates Z: 7 5.752 1.590 0.246 0.536 0.833 0.500 O 1.373 7 residues pruned to eliminate duplicates Z: 19 10.349 1.640 0.555 0.355 0.889 0.389 CB 1.258 19 residues pruned to eliminate duplicates Z: 6 3.450 1.551 -0.199 0.646 1.000 0.800 CB 1.084 Z: 8 5.620 1.851 0.638 0.247 0.714 0.429 CB 1.314 8 residues pruned to eliminate duplicates Z: 16 18.800 1.847 0.710 0.905 1.000 0.933 CB 1.094 16 residues pruned to eliminate duplicates Z: 7 2.805 1.426 0.970 0.424 0.833 0.667 CB 0.529 Z: 10 5.924 1.719 0.849 0.450 0.667 0.556 CB 0.981 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.941 1.470 0.427 0.335 0.800 0.400 O 1.258 6 residues pruned to eliminate duplicates Z: 8 4.953 1.855 -0.057 0.353 0.857 0.714 CB 1.465 8 residues pruned to eliminate duplicates Z: 8 7.021 1.693 0.634 0.433 0.857 0.571 N 1.200 8 residues pruned to eliminate duplicates Z: 7 6.918 1.880 0.166 0.424 0.833 0.667 CB 1.673 7 residues pruned to eliminate duplicates Z: 7 3.793 1.582 0.455 0.320 0.833 0.333 CB 0.985 Z: 9 10.138 1.496 1.032 0.836 0.875 0.625 CB 1.008 8 residues pruned to eliminate duplicates Z: 9 8.625 1.518 0.679 0.782 1.000 0.625 CB 0.934 9 residues pruned to eliminate duplicates Z: 7 4.054 1.677 0.441 0.675 0.833 0.500 CB 0.699 7 residues pruned to eliminate duplicates Z: 15 7.626 1.785 0.694 0.576 0.929 0.500 CB 0.675 9 residues pruned to eliminate duplicates Z: 8 10.886 1.568 0.794 0.746 1.000 0.714 CB 1.174 7 residues pruned to eliminate duplicates Z: 7 10.433 1.803 0.838 0.866 1.000 0.833 CB 0.940 8 residues pruned to eliminate duplicates Z: 9 8.027 1.489 0.834 0.792 1.000 0.750 CB 0.805 7 residues pruned to eliminate duplicates Z: 9 7.069 1.470 1.138 0.755 0.875 0.750 CB 0.724 9 residues pruned to eliminate duplicates Z: 15 9.537 1.735 0.890 0.537 0.929 0.643 CB 0.808 16 residues pruned to eliminate duplicates Z: 6 5.451 1.361 1.387 0.423 1.000 0.800 N 0.813 6 residues pruned to eliminate duplicates Z: 9 6.205 1.758 0.555 0.403 0.875 0.750 CB 1.016 9 residues pruned to eliminate duplicates Z: 9 7.183 1.828 0.679 0.493 0.875 0.875 CB 0.952 9 residues pruned to eliminate duplicates Z: 17 10.498 1.841 0.211 0.817 0.875 0.688 CB 1.021 17 residues pruned to eliminate duplicates Z: 15 12.375 1.726 0.453 0.681 0.929 0.571 O 1.203 15 residues pruned to eliminate duplicates Z: 18 23.579 1.962 0.547 0.861 0.941 0.882 CB 1.471 18 residues pruned to eliminate duplicates Z: 16 21.328 2.042 0.448 0.893 0.933 0.933 CB 1.432 16 residues pruned to eliminate duplicates Z: 19 17.374 1.920 0.413 0.823 0.944 0.778 CB 1.208 19 residues pruned to eliminate duplicates Z: 17 21.634 2.037 0.517 0.846 0.875 0.750 CB 1.486 17 residues pruned to eliminate duplicates Z: 20 15.378 1.951 0.483 0.592 0.895 0.526 CB 1.247 20 residues pruned to eliminate duplicates Z: 19 23.753 2.002 0.769 0.742 0.944 0.722 CB 1.347 19 residues pruned to eliminate duplicates Z: 16 17.344 2.017 0.590 0.728 0.867 0.667 CB 1.312 16 residues pruned to eliminate duplicates Z: 17 15.669 1.864 0.654 0.700 0.938 0.750 CB 1.130 17 residues pruned to eliminate duplicates Z: 13 24.134 2.124 0.727 0.832 1.000 0.667 CB 1.426 13 residues pruned to eliminate duplicates Z: 15 14.085 2.018 0.423 0.735 0.857 0.571 CB 1.238 15 residues pruned to eliminate duplicates Z: 16 15.979 1.970 0.579 0.667 0.867 0.667 CB 1.311 16 residues pruned to eliminate duplicates Z: 17 17.238 1.958 0.625 0.641 0.938 0.562 CB 1.266 17 residues pruned to eliminate duplicates Z: 15 14.555 2.012 0.270 0.820 0.929 0.857 CB 1.242 15 residues pruned to eliminate duplicates Z: 6 4.382 1.679 -0.006 0.496 1.000 0.600 CB 1.179 6 residues pruned to eliminate duplicates Z: 6 4.329 1.679 0.088 0.489 1.000 0.400 CB 1.071 6 residues pruned to eliminate duplicates Z: 7 5.940 1.666 0.463 0.516 0.833 0.500 CB 1.176 7 residues pruned to eliminate duplicates Z: 17 10.255 1.705 0.584 0.420 0.875 0.312 CB 1.179 22 residues pruned to eliminate duplicates Z: 6 6.021 1.687 0.694 0.721 0.800 0.200 CB 0.964 6 residues pruned to eliminate duplicates Z: 16 9.998 1.693 0.419 0.425 1.000 0.333 CB 1.161 14 residues pruned to eliminate duplicates Z: 7 5.321 1.258 0.857 0.504 1.000 0.667 O 0.926 7 residues pruned to eliminate duplicates Z: 9 9.099 1.850 0.718 0.413 0.875 0.500 CB 1.267 9 residues pruned to eliminate duplicates Z: 11 7.960 1.794 0.320 0.295 1.000 0.500 CB 1.337 11 residues pruned to eliminate duplicates Z: 9 9.493 1.844 0.746 0.387 0.875 0.625 CB 1.342 9 residues pruned to eliminate duplicates Z: 10 10.036 1.803 0.672 0.329 1.000 0.444 CB 1.339 10 residues pruned to eliminate duplicates Z: 12 7.828 1.709 0.711 0.279 0.818 0.545 CB 1.266 12 residues pruned to eliminate duplicates Z: 13 8.948 1.784 0.741 0.486 0.833 0.500 CB 1.013 13 residues pruned to eliminate duplicates Z: 10 11.575 1.851 0.787 0.369 1.000 0.556 CB 1.343 10 residues pruned to eliminate duplicates Z: 12 11.078 1.826 0.620 0.594 1.000 0.636 CB 1.032 12 residues pruned to eliminate duplicates Z: 16 9.739 1.714 0.566 0.467 0.733 0.467 O 1.321 16 residues pruned to eliminate duplicates Z: 12 12.751 1.833 0.574 0.477 0.909 0.455 CB 1.501 13 residues pruned to eliminate duplicates Z: 10 15.957 2.046 0.840 0.700 0.889 0.778 CB 1.325 10 residues pruned to eliminate duplicates Z: 12 10.040 1.834 0.810 0.500 0.727 0.364 CB 1.254 12 residues pruned to eliminate duplicates Z: 14 10.797 1.780 0.640 0.417 0.846 0.538 CB 1.322 14 residues pruned to eliminate duplicates Z: 12 15.981 2.039 0.545 0.630 0.909 0.818 CB 1.488 12 residues pruned to eliminate duplicates Z: 15 15.950 1.932 0.772 0.564 0.929 0.643 CB 1.260 15 residues pruned to eliminate duplicates Z: 9 18.143 1.976 0.938 0.883 0.875 0.875 CB 1.384 9 residues pruned to eliminate duplicates Z: 15 9.208 1.961 0.577 0.520 0.714 0.571 CB 1.093 15 residues pruned to eliminate duplicates Z: 15 13.332 1.920 0.502 0.624 0.857 0.500 CB 1.283 15 residues pruned to eliminate duplicates Z: 14 17.634 1.984 0.591 0.619 1.000 0.692 CB 1.384 14 residues pruned to eliminate duplicates Z: 29 18.557 1.996 0.552 0.602 0.821 0.714 CB 1.251 38 residues pruned to eliminate duplicates Z: 8 3.960 1.508 0.657 0.410 0.714 0.714 N 0.922 8 residues pruned to eliminate duplicates Z: 26 23.755 1.961 0.693 0.570 0.880 0.800 CB 1.520 26 residues pruned to eliminate duplicates Z: 6 2.166 1.694 0.396 0.460 0.400 0.200 O 1.066 6 residues pruned to eliminate duplicates Z: 22 24.362 2.012 0.583 0.715 0.952 0.857 CB 1.443 22 residues pruned to eliminate duplicates Z: 22 23.966 2.001 0.723 0.704 0.905 0.762 CB 1.393 22 residues pruned to eliminate duplicates Z: 20 28.155 2.084 0.773 0.711 0.947 0.895 CB 1.524 20 residues pruned to eliminate duplicates Z: 27 22.543 1.882 0.632 0.590 0.923 0.731 CB 1.431 27 residues pruned to eliminate duplicates Z: 21 26.897 2.043 0.726 0.667 0.950 0.800 CB 1.539 21 residues pruned to eliminate duplicates Z: 28 22.268 1.887 0.701 0.546 0.889 0.667 CB 1.436 27 residues pruned to eliminate duplicates Z: 15 30.854 2.032 0.837 0.925 1.000 0.929 CB 1.550 15 residues pruned to eliminate duplicates Z: 25 25.489 2.009 0.831 0.619 0.875 0.750 CB 1.444 25 residues pruned to eliminate duplicates Z: 22 25.911 2.065 0.773 0.673 0.857 0.857 CB 1.537 22 residues pruned to eliminate duplicates Z: 23 26.034 2.038 0.683 0.672 0.955 0.773 CB 1.446 23 residues pruned to eliminate duplicates Z: 21 29.774 2.080 0.792 0.657 1.000 0.850 CB 1.543 21 residues pruned to eliminate duplicates Z: 22 28.089 2.075 0.702 0.715 0.952 0.762 CB 1.499 22 residues pruned to eliminate duplicates Z: 21 31.755 2.090 0.813 0.767 0.950 0.900 CB 1.556 22 residues pruned to eliminate duplicates Z: 16 26.707 1.918 0.750 0.934 1.000 1.000 CB 1.432 16 residues pruned to eliminate duplicates Z: 24 24.743 1.969 0.642 0.754 0.913 0.826 CB 1.394 24 residues pruned to eliminate duplicates Z: 6 5.191 1.844 0.827 0.495 0.800 0.200 CB 0.866 6 residues pruned to eliminate duplicates Z: 9 3.347 1.723 0.216 0.244 0.875 0.375 CB 0.867 7 residues pruned to eliminate duplicates Z: 18 14.447 1.821 0.759 0.728 0.882 0.529 CB 1.010 21 residues pruned to eliminate duplicates Z: 6 5.587 1.873 0.735 0.553 0.600 0.600 N 1.216 6 residues pruned to eliminate duplicates Z: 13 11.091 1.808 0.807 0.618 0.750 0.583 N 1.168 12 residues pruned to eliminate duplicates Z: 13 10.168 1.849 0.512 0.727 0.750 0.417 CB 1.141 13 residues pruned to eliminate duplicates Z: 7 6.860 1.879 0.624 0.523 0.833 0.333 N 1.076 7 residues pruned to eliminate duplicates Z: 15 20.467 2.018 0.962 0.839 0.929 0.571 CB 1.111 15 residues pruned to eliminate duplicates Z: 18 15.813 1.905 0.663 0.667 0.941 0.529 CB 1.102 18 residues pruned to eliminate duplicates Z: 9 15.067 2.040 0.472 0.752 1.000 0.750 CB 1.417 9 residues pruned to eliminate duplicates Z: 14 16.248 1.986 0.881 0.502 1.000 0.538 CB 1.203 14 residues pruned to eliminate duplicates Z: 19 16.140 1.863 0.775 0.614 0.944 0.444 CB 1.094 19 residues pruned to eliminate duplicates Z: 16 15.742 1.961 0.549 0.568 1.000 0.600 CB 1.252 16 residues pruned to eliminate duplicates Z: 16 17.154 1.995 0.738 0.551 0.933 0.667 CB 1.302 16 residues pruned to eliminate duplicates Z: 7 2.802 1.849 0.666 0.083 0.833 0.167 CB 0.764 7 residues pruned to eliminate duplicates Z: 10 12.866 2.042 0.227 0.802 0.889 0.889 N 1.478 10 residues pruned to eliminate duplicates Z: 14 15.120 1.940 0.461 0.892 0.923 0.769 CB 1.151 14 residues pruned to eliminate duplicates Z: 9 12.287 1.985 0.434 0.739 0.875 0.750 CB 1.408 9 residues pruned to eliminate duplicates Z: 11 18.034 2.106 0.524 0.774 1.000 0.800 CB 1.394 11 residues pruned to eliminate duplicates Z: 17 16.439 1.987 0.404 0.815 0.938 0.688 CB 1.195 17 residues pruned to eliminate duplicates Z: 11 20.862 2.036 0.676 0.813 1.000 1.000 N 1.472 11 residues pruned to eliminate duplicates Z: 18 23.278 2.009 0.509 0.856 0.941 0.706 CB 1.460 18 residues pruned to eliminate duplicates Z: 18 18.188 1.953 0.686 0.790 0.882 0.647 CB 1.177 19 residues pruned to eliminate duplicates Z: 17 28.820 2.053 0.633 0.906 1.000 0.750 CB 1.529 16 residues pruned to eliminate duplicates Z: 18 27.052 1.999 0.675 0.866 1.000 0.588 CB 1.434 18 residues pruned to eliminate duplicates Z: 16 27.526 2.054 0.679 0.944 1.000 0.933 CB 1.427 16 residues pruned to eliminate duplicates Z: 27 20.065 1.926 0.611 0.662 0.885 0.692 CB 1.233 27 residues pruned to eliminate duplicates Z: 18 21.680 1.986 0.927 0.801 0.941 0.471 CB 1.123 18 residues pruned to eliminate duplicates Z: 25 22.284 1.919 0.778 0.663 0.958 0.500 CB 1.196 25 residues pruned to eliminate duplicates Z: 26 21.553 1.954 0.769 0.669 0.880 0.680 CB 1.213 26 residues pruned to eliminate duplicates Z: 18 13.914 1.867 0.837 0.723 0.706 0.294 CB 1.140 18 residues pruned to eliminate duplicates Z: 25 22.763 1.964 0.723 0.691 0.917 0.542 CB 1.258 25 residues pruned to eliminate duplicates Z: 26 19.794 1.944 0.699 0.652 0.880 0.640 CB 1.183 26 residues pruned to eliminate duplicates Z: 26 12.431 1.865 0.781 0.578 0.680 0.240 CB 1.021 26 residues pruned to eliminate duplicates Z: 10 8.813 1.932 0.685 0.533 0.889 0.556 CB 0.983 10 residues pruned to eliminate duplicates Z: 7 10.205 1.863 0.705 0.614 0.833 0.500 CB 1.413 7 residues pruned to eliminate duplicates Z: 7 5.077 1.843 0.864 0.559 1.000 0.833 CB 0.569 7 residues pruned to eliminate duplicates Z: 6 6.663 1.748 0.922 0.686 1.000 0.600 CB 0.748 6 residues pruned to eliminate duplicates Z: 15 14.874 1.783 0.377 0.794 0.929 0.571 CB 1.348 14 residues pruned to eliminate duplicates Z: 14 14.412 1.904 0.198 0.893 1.000 0.846 CB 1.258 14 residues pruned to eliminate duplicates Z: 14 13.332 1.905 0.197 0.882 0.923 0.769 CB 1.271 14 residues pruned to eliminate duplicates Z: 12 10.834 2.017 0.070 0.768 0.909 0.818 CB 1.313 12 residues pruned to eliminate duplicates Z: 12 10.913 1.993 0.069 0.830 1.000 0.727 CB 1.161 12 residues pruned to eliminate duplicates Z: 18 9.597 1.820 0.282 0.631 0.882 0.765 CB 0.999 18 residues pruned to eliminate duplicates Z: 15 14.038 1.840 0.642 0.685 0.857 0.571 CB 1.223 15 residues pruned to eliminate duplicates Z: 17 8.750 1.820 0.448 0.638 0.812 0.625 CB 0.897 17 residues pruned to eliminate duplicates Z: 25 13.642 1.743 0.582 0.551 0.875 0.583 CB 1.097 14 residues pruned to eliminate duplicates Z: 18 13.716 1.859 0.538 0.638 0.824 0.471 CB 1.241 31 residues pruned to eliminate duplicates Z: 6 2.310 1.554 0.960 0.380 0.400 0.400 CB 0.963 6 residues pruned to eliminate duplicates Z: 9 7.646 1.950 0.034 0.350 1.000 0.625 CB 1.576 9 residues pruned to eliminate duplicates Z: 11 10.532 1.891 0.458 0.467 0.900 0.400 CB 1.387 11 residues pruned to eliminate duplicates Z: 11 9.313 1.790 0.643 0.417 0.800 0.500 CB 1.365 11 residues pruned to eliminate duplicates Z: 10 6.233 1.766 0.210 0.504 0.778 0.556 CB 1.245 10 residues pruned to eliminate duplicates Z: 9 6.939 1.960 0.229 0.500 0.875 0.625 CB 1.165 9 residues pruned to eliminate duplicates Z: 8 4.443 1.905 0.294 0.464 0.571 0.429 CB 1.236 8 residues pruned to eliminate duplicates Z: 9 7.679 1.552 0.713 0.580 0.875 0.375 CB 1.080 Z: 7 5.013 1.457 0.828 0.601 1.000 0.833 N 0.698 7 residues pruned to eliminate duplicates Z: 8 6.534 1.546 0.704 0.453 0.857 0.571 CB 1.148 9 residues pruned to eliminate duplicates Z: 7 6.081 1.370 0.569 0.818 1.000 0.500 N 0.876 7 residues pruned to eliminate duplicates Z: 9 5.905 1.474 0.570 0.395 0.875 0.500 CB 1.152 9 residues pruned to eliminate duplicates Z: 8 5.730 1.495 0.818 0.504 0.857 0.571 N 0.926 8 residues pruned to eliminate duplicates Z: 22 17.759 1.891 0.606 0.743 0.905 0.714 CB 1.134 22 residues pruned to eliminate duplicates Z: 21 15.413 1.922 0.441 0.721 0.850 0.750 CB 1.199 21 residues pruned to eliminate duplicates Z: 16 17.965 1.901 0.524 0.781 1.000 0.733 CB 1.250 16 residues pruned to eliminate duplicates Z: 16 17.243 1.881 0.605 0.752 0.933 0.267 CB 1.263 16 residues pruned to eliminate duplicates Z: 16 17.684 1.865 0.736 0.734 0.867 0.667 CB 1.318 16 residues pruned to eliminate duplicates Z: 23 20.291 1.901 0.611 0.759 0.955 0.727 CB 1.176 23 residues pruned to eliminate duplicates Z: 23 16.930 1.918 0.475 0.737 0.909 0.727 CB 1.135 23 residues pruned to eliminate duplicates Z: 34 20.955 1.848 0.507 0.620 0.939 0.667 CB 1.245 34 residues pruned to eliminate duplicates Z: 25 18.803 1.881 0.584 0.701 0.917 0.792 CB 1.170 25 residues pruned to eliminate duplicates Z: 31 17.246 1.918 0.579 0.562 0.833 0.667 CB 1.175 31 residues pruned to eliminate duplicates Z: 19 21.106 1.872 0.562 0.785 0.944 0.556 CB 1.402 19 residues pruned to eliminate duplicates Z: 27 22.512 1.932 0.552 0.738 1.000 0.769 CB 1.189 27 residues pruned to eliminate duplicates Z: 30 17.331 1.830 0.590 0.667 0.862 0.586 CB 1.100 30 residues pruned to eliminate duplicates Z: 24 22.827 1.951 0.682 0.747 0.957 0.783 CB 1.216 24 residues pruned to eliminate duplicates Z: 18 17.583 1.925 0.810 0.852 0.882 0.412 CB 1.026 18 residues pruned to eliminate duplicates Z: 23 17.515 1.922 0.643 0.483 0.864 0.636 CB 1.393 22 residues pruned to eliminate duplicates Z: 6 4.650 1.562 0.316 0.522 1.000 0.000 N 0.990 6 residues pruned to eliminate duplicates Z: 6 5.009 1.720 0.275 0.329 1.000 0.200 N 1.231 6 residues pruned to eliminate duplicates 6 1.904 1.740 0.302 0.209 0.600 0.200 N 0.884 ? Z: 22 16.738 1.961 0.531 0.494 0.905 0.524 CB 1.352 22 residues pruned to eliminate duplicates Z: 19 18.802 2.018 0.591 0.555 0.889 0.667 CB 1.472 19 residues pruned to eliminate duplicates Z: 22 16.456 1.878 0.541 0.559 0.952 0.571 CB 1.230 22 residues pruned to eliminate duplicates Z: 26 18.305 1.856 0.694 0.491 0.920 0.680 CB 1.277 26 residues pruned to eliminate duplicates Z: 14 13.211 2.025 0.515 0.527 0.769 0.385 CB 1.511 14 residues pruned to eliminate duplicates Z: 29 13.272 1.744 0.257 0.476 0.929 0.429 CB 1.262 29 residues pruned to eliminate duplicates Z: 23 12.646 1.981 0.406 0.471 0.818 0.409 CB 1.218 23 residues pruned to eliminate duplicates Z: 16 16.276 1.964 0.476 0.531 0.867 0.667 CB 1.622 16 residues pruned to eliminate duplicates Z: 22 17.878 1.957 0.611 0.543 0.857 0.714 CB 1.384 22 residues pruned to eliminate duplicates Z: 22 16.473 1.941 0.508 0.587 0.857 0.667 CB 1.318 22 residues pruned to eliminate duplicates Z: 21 14.556 1.978 0.490 0.504 0.750 0.550 CB 1.466 21 residues pruned to eliminate duplicates Z: 22 19.243 1.968 0.658 0.521 0.905 0.571 CB 1.393 23 residues pruned to eliminate duplicates Z: 13 20.562 1.953 0.598 0.908 1.000 0.917 CB 1.351 13 residues pruned to eliminate duplicates Z: 21 16.877 2.000 0.607 0.552 0.750 0.500 CB 1.488 21 residues pruned to eliminate duplicates Z: 23 24.244 1.970 0.722 0.621 0.909 0.591 CB 1.496 33 residues pruned to eliminate duplicates Z: 15 20.377 1.808 0.626 0.916 1.000 0.929 CB 1.308 14 residues pruned to eliminate duplicates Z: 12 21.014 2.003 0.844 0.905 1.000 1.000 CB 1.220 12 residues pruned to eliminate duplicates Z: 24 18.897 1.949 0.613 0.583 0.826 0.522 CB 1.400 24 residues pruned to eliminate duplicates Z: 23 11.145 1.858 0.736 0.359 0.773 0.273 CB 1.109 22 residues pruned to eliminate duplicates Z: 7 2.839 1.699 0.750 0.857 1.000 1.000 CB 0.287 7 residues pruned to eliminate duplicates Z: 6 2.188 1.676 1.145 0.734 1.000 0.600 CB 0.221 6 residues pruned to eliminate duplicates Z: 6 3.450 1.621 0.742 0.603 0.800 0.400 CB 0.619 6 residues pruned to eliminate duplicates Z: 9 3.119 1.744 0.373 0.740 0.875 0.625 CB 0.425 10 residues pruned to eliminate duplicates Z: 23 21.775 1.856 0.465 0.771 0.955 0.773 CB 1.407 23 residues pruned to eliminate duplicates Z: 32 21.199 1.981 0.427 0.597 0.903 0.677 CB 1.360 32 residues pruned to eliminate duplicates Z: 27 17.700 1.933 0.479 0.539 0.846 0.462 CB 1.382 27 residues pruned to eliminate duplicates Z: 29 21.134 1.936 0.489 0.630 0.857 0.607 CB 1.430 29 residues pruned to eliminate duplicates Z: 30 20.457 1.920 0.458 0.617 0.897 0.621 CB 1.354 30 residues pruned to eliminate duplicates Z: 16 18.954 1.997 0.453 0.848 0.933 0.733 CB 1.340 16 residues pruned to eliminate duplicates Z: 21 14.965 1.912 0.511 0.567 0.800 0.300 CB 1.356 21 residues pruned to eliminate duplicates Z: 31 23.459 1.963 0.546 0.563 0.900 0.500 CB 1.476 31 residues pruned to eliminate duplicates Z: 22 18.384 1.824 0.584 0.651 0.905 0.619 CB 1.332 23 residues pruned to eliminate duplicates Z: 16 22.990 1.955 0.517 0.826 1.000 0.667 CB 1.510 16 residues pruned to eliminate duplicates Z: 16 10.271 1.852 0.253 0.618 0.867 0.333 CB 1.179 16 residues pruned to eliminate duplicates Z: 25 18.205 1.976 0.497 0.627 0.958 0.500 CB 1.163 25 residues pruned to eliminate duplicates Z: 29 23.088 1.932 0.670 0.594 0.857 0.464 CB 1.443 29 residues pruned to eliminate duplicates Z: 8 9.670 2.015 0.546 0.704 0.857 0.571 CB 1.137 8 residues pruned to eliminate duplicates Z: 29 23.056 1.987 0.556 0.587 0.893 0.464 CB 1.452 29 residues pruned to eliminate duplicates Z: 26 21.309 1.934 0.474 0.577 0.960 0.680 CB 1.446 26 residues pruned to eliminate duplicates Z: 30 22.793 1.962 0.411 0.635 0.931 0.621 CB 1.447 30 residues pruned to eliminate duplicates Z: 23 17.990 1.880 0.575 0.666 0.864 0.636 CB 1.286 23 residues pruned to eliminate duplicates Z: 20 14.981 1.861 0.429 0.734 0.789 0.579 CB 1.326 20 residues pruned to eliminate duplicates Z: 30 23.056 1.931 0.575 0.570 0.931 0.552 CB 1.412 30 residues pruned to eliminate duplicates Z: 28 23.982 1.950 0.429 0.657 0.963 0.556 CB 1.486 28 residues pruned to eliminate duplicates Z: 30 24.271 1.956 0.787 0.592 0.897 0.310 N 1.317 30 residues pruned to eliminate duplicates Z: 30 19.715 1.955 0.560 0.559 0.793 0.414 N 1.430 30 residues pruned to eliminate duplicates Z: 30 20.431 1.894 0.751 0.494 0.931 0.379 CB 1.236 36 residues pruned to eliminate duplicates Z: 28 23.895 1.975 0.500 0.645 0.926 0.593 CB 1.463 28 residues pruned to eliminate duplicates Z: 29 26.045 1.926 0.631 0.674 0.929 0.571 CB 1.437 29 residues pruned to eliminate duplicates Z: 6 3.325 1.538 0.706 0.285 0.800 0.200 CB 0.903 6 residues pruned to eliminate duplicates Z: 7 8.366 2.037 0.516 0.288 0.833 0.500 O 1.685 7 residues pruned to eliminate duplicates Z: 14 7.671 1.751 0.281 0.411 0.846 0.462 CB 1.231 14 residues pruned to eliminate duplicates Z: 17 12.860 2.027 0.573 0.455 0.875 0.812 CB 1.207 17 residues pruned to eliminate duplicates Z: 17 16.384 2.006 0.555 0.521 1.000 0.688 CB 1.285 17 residues pruned to eliminate duplicates Z: 18 13.534 2.063 0.504 0.495 0.824 0.588 CB 1.291 18 residues pruned to eliminate duplicates Z: 19 18.757 1.978 0.678 0.558 0.833 0.611 CB 1.510 26 residues pruned to eliminate duplicates Z: 9 17.944 2.054 0.672 0.791 0.875 0.750 O 1.636 9 residues pruned to eliminate duplicates Z: 19 16.196 1.999 0.614 0.480 0.944 0.611 CB 1.279 19 residues pruned to eliminate duplicates Z: 15 14.683 2.040 0.378 0.448 1.000 0.714 CB 1.473 15 residues pruned to eliminate duplicates Z: 21 14.234 1.920 0.724 0.422 0.900 0.550 CB 1.159 21 residues pruned to eliminate duplicates Z: 17 15.513 2.035 0.536 0.619 0.938 0.875 CB 1.182 17 residues pruned to eliminate duplicates Z: 16 12.272 1.997 0.473 0.485 0.800 0.667 CB 1.366 16 residues pruned to eliminate duplicates Z: 30 16.290 1.921 0.579 0.578 0.828 0.621 CB 1.117 28 residues pruned to eliminate duplicates Z: 16 16.081 1.746 0.744 0.771 0.867 0.667 CB 1.237 13 residues pruned to eliminate duplicates Z: 15 20.409 1.875 0.725 0.843 0.929 0.857 CB 1.352 17 residues pruned to eliminate duplicates Z: 14 25.351 1.935 0.867 0.843 1.000 0.692 CB 1.449 14 residues pruned to eliminate duplicates Z: 14 25.529 1.871 1.096 0.851 0.923 0.462 CB 1.448 14 residues pruned to eliminate duplicates Z: 16 21.932 1.799 0.924 0.814 0.933 0.533 CB 1.334 15 residues pruned to eliminate duplicates Z: 15 22.131 1.844 0.891 0.870 0.929 0.571 CB 1.334 15 residues pruned to eliminate duplicates Z: 13 6.965 1.720 0.361 0.510 0.833 0.500 CB 1.021 13 residues pruned to eliminate duplicates Z: 18 9.965 1.839 0.406 0.581 0.824 0.529 CB 1.050 20 residues pruned to eliminate duplicates Z: 13 7.745 1.679 0.264 0.679 0.917 0.667 CB 0.975 13 residues pruned to eliminate duplicates Z: 8 5.978 1.781 0.352 0.468 0.714 0.429 CB 1.357 8 residues pruned to eliminate duplicates Z: 12 6.377 1.856 0.449 0.365 0.727 0.455 CB 1.136 27 residues pruned to eliminate duplicates Z: 13 9.912 1.891 0.575 0.596 0.750 0.250 CB 1.169 13 residues pruned to eliminate duplicates Z: 18 11.036 1.825 0.562 0.566 0.824 0.353 CB 1.070 18 residues pruned to eliminate duplicates Z: 12 11.175 1.751 0.511 0.724 0.818 0.455 N 1.271 12 residues pruned to eliminate duplicates Z: 18 9.778 1.863 0.471 0.527 0.824 0.529 CB 1.023 16 residues pruned to eliminate duplicates Z: 11 13.099 1.767 0.589 0.771 1.000 0.800 N 1.161 11 residues pruned to eliminate duplicates Z: 15 13.602 1.859 0.445 0.589 0.929 0.429 CB 1.339 15 residues pruned to eliminate duplicates Z: 7 2.779 1.678 0.441 0.362 0.833 0.333 CB 0.653 Z: 7 4.546 1.337 0.535 0.323 1.000 0.833 N 1.098 8 residues pruned to eliminate duplicates Z: 11 10.177 1.631 0.847 0.873 0.800 0.600 CB 0.972 11 residues pruned to eliminate duplicates Z: 10 6.370 1.594 0.466 0.680 0.778 0.444 N 0.990 10 residues pruned to eliminate duplicates Z: 10 4.893 1.504 0.424 0.513 0.889 0.444 N 0.846 10 residues pruned to eliminate duplicates Z: 10 8.643 1.674 0.403 0.548 1.000 0.556 CB 1.171 10 residues pruned to eliminate duplicates Z: 9 11.420 1.746 0.431 0.849 1.000 0.500 CB 1.197 9 residues pruned to eliminate duplicates Z: 17 10.038 1.755 0.479 0.526 0.750 0.438 CB 1.257 17 residues pruned to eliminate duplicates Z: 24 11.914 1.704 0.434 0.493 0.870 0.261 CB 1.177 24 residues pruned to eliminate duplicates Z: 6 3.326 1.615 0.890 0.615 0.600 0.400 CB 0.729 6 residues pruned to eliminate duplicates Z: 12 9.286 1.715 0.717 0.527 0.727 0.545 CB 1.273 12 residues pruned to eliminate duplicates Z: 22 9.170 1.555 0.539 0.567 0.762 0.476 CB 1.029 22 residues pruned to eliminate duplicates Z: 21 12.093 1.687 0.621 0.567 0.800 0.600 CB 1.158 21 residues pruned to eliminate duplicates Z: 15 7.038 1.601 0.613 0.342 0.643 0.357 CB 1.345 15 residues pruned to eliminate duplicates Z: 14 6.817 1.713 0.392 0.373 0.692 0.462 CB 1.312 14 residues pruned to eliminate duplicates Z: 17 14.448 1.715 0.714 0.632 0.875 0.500 CB 1.241 18 residues pruned to eliminate duplicates Z: 6 3.079 1.797 0.533 0.278 1.000 0.400 CB 0.643 Z: 7 2.655 1.691 0.264 0.303 0.833 0.333 CB 0.758 6 residues pruned to eliminate duplicates Z: 6 4.019 1.464 0.529 0.517 0.800 0.200 CB 0.987 Z: 6 2.252 1.905 0.434 0.385 0.800 0.600 CB 0.521 Z: 7 4.647 1.659 0.504 0.588 0.833 0.500 CB 0.839 12 residues pruned to eliminate duplicates Z: 6 4.072 1.651 0.466 0.537 0.800 0.400 O 0.907 6 residues pruned to eliminate duplicates Z: 12 8.007 2.052 0.447 0.340 0.909 0.545 CB 1.065 11 residues pruned to eliminate duplicates Z: 6 9.801 1.869 0.469 0.454 1.000 0.600 N 1.674 6 residues pruned to eliminate duplicates Z: 19 8.683 1.978 0.385 0.351 0.889 0.611 CB 0.987 20 residues pruned to eliminate duplicates Z: 7 2.619 1.795 0.436 0.239 0.667 0.500 CB 0.842 Z: 9 2.438 1.824 0.257 0.345 0.375 0.250 CB 1.186 9 residues pruned to eliminate duplicates Z: 24 11.564 2.008 0.431 0.333 0.826 0.652 CB 1.220 24 residues pruned to eliminate duplicates Z: 11 7.451 2.020 0.353 0.288 0.800 0.500 CB 1.368 11 residues pruned to eliminate duplicates Z: 37 21.492 2.078 0.340 0.471 0.972 0.639 CB 1.362 37 residues pruned to eliminate duplicates Z: 67 17.523 1.825 0.361 0.377 0.879 0.455 CB 1.127 81 residues pruned to eliminate duplicates Z: 6 5.828 1.884 0.035 0.349 1.000 0.400 CA 1.575 6 residues pruned to eliminate duplicates Z: 12 8.139 1.953 0.393 0.356 0.727 0.636 CB 1.448 12 residues pruned to eliminate duplicates Z: 29 20.803 2.024 0.445 0.513 0.857 0.536 CB 1.549 29 residues pruned to eliminate duplicates Z: 31 21.821 2.036 0.385 0.468 0.933 0.567 CB 1.564 31 residues pruned to eliminate duplicates Z: 40 21.057 2.007 0.396 0.397 0.949 0.487 CB 1.414 40 residues pruned to eliminate duplicates Z: 36 17.452 1.979 0.397 0.425 0.800 0.486 CB 1.441 36 residues pruned to eliminate duplicates Z: 37 24.136 2.098 0.496 0.442 0.972 0.611 CB 1.399 37 residues pruned to eliminate duplicates Z: 26 22.171 2.098 0.385 0.550 0.920 0.600 CB 1.579 26 residues pruned to eliminate duplicates Z: 36 22.382 2.109 0.442 0.503 0.886 0.686 CB 1.401 36 residues pruned to eliminate duplicates Z: 23 22.055 2.120 0.438 0.587 0.864 0.636 CB 1.642 23 residues pruned to eliminate duplicates Z: 19 28.966 2.155 0.609 0.641 1.000 0.667 CB 1.726 19 residues pruned to eliminate duplicates Z: 36 23.045 2.004 0.464 0.430 0.943 0.514 CB 1.514 36 residues pruned to eliminate duplicates Z: 38 20.035 2.074 0.430 0.434 0.892 0.568 CB 1.333 38 residues pruned to eliminate duplicates Z: 36 22.500 2.031 0.517 0.435 0.886 0.543 CB 1.492 36 residues pruned to eliminate duplicates Z: 34 20.083 2.006 0.430 0.421 0.879 0.455 CB 1.506 34 residues pruned to eliminate duplicates Z: 37 23.283 2.028 0.507 0.490 0.917 0.500 CB 1.399 37 residues pruned to eliminate duplicates Z: 39 22.878 2.045 0.474 0.476 0.921 0.579 CB 1.369 39 residues pruned to eliminate duplicates Z: 36 23.298 2.053 0.460 0.456 0.943 0.543 CB 1.458 36 residues pruned to eliminate duplicates Z: 35 22.037 2.033 0.394 0.468 0.971 0.588 CB 1.419 35 residues pruned to eliminate duplicates Z: 29 25.648 2.010 0.632 0.517 0.929 0.464 CB 1.565 29 residues pruned to eliminate duplicates Z: 10 11.791 1.726 0.594 0.861 0.889 0.778 CB 1.181 12 residues pruned to eliminate duplicates Z: 12 10.453 1.689 0.493 0.838 1.000 0.727 CB 0.934 11 residues pruned to eliminate duplicates Z: 11 11.483 1.710 0.750 0.855 0.900 0.700 CB 0.995 11 residues pruned to eliminate duplicates Z: 11 6.701 1.725 0.368 0.698 0.800 0.400 CB 0.937 11 residues pruned to eliminate duplicates Z: 11 9.441 1.652 0.832 0.800 0.900 0.700 CB 0.843 11 residues pruned to eliminate duplicates Z: 13 7.078 1.640 0.331 0.566 0.833 0.417 CB 1.054 13 residues pruned to eliminate duplicates Z: 14 12.987 1.735 0.738 0.835 0.923 0.692 CB 0.969 14 residues pruned to eliminate duplicates Z: 18 14.864 1.515 0.644 0.851 1.000 0.765 CB 1.072 15 residues pruned to eliminate duplicates Z: 15 14.665 1.705 0.805 0.833 1.000 0.786 CB 0.956 15 residues pruned to eliminate duplicates Z: 18 13.228 1.702 0.763 0.700 0.882 0.529 CB 1.010 18 residues pruned to eliminate duplicates Z: 16 14.000 1.689 0.880 0.765 0.933 0.667 CB 0.965 16 residues pruned to eliminate duplicates Z: 14 5.892 1.560 0.567 0.437 0.769 0.308 CB 0.927 14 residues pruned to eliminate duplicates Z: 19 10.804 1.684 0.594 0.353 0.944 0.556 N 1.178 19 residues pruned to eliminate duplicates Z: 21 7.045 1.582 0.337 0.308 0.750 0.350 CB 1.228 21 residues pruned to eliminate duplicates Z: 9 7.057 1.899 0.269 0.320 0.875 0.625 CB 1.442 9 residues pruned to eliminate duplicates Z: 38 21.786 1.826 0.723 0.649 0.892 0.568 CB 1.110 38 residues pruned to eliminate duplicates Z: 15 7.901 1.827 0.595 0.389 0.714 0.571 CB 1.142 15 residues pruned to eliminate duplicates Z: 17 6.786 1.803 0.284 0.356 0.812 0.500 CB 1.054 17 residues pruned to eliminate duplicates Z: 28 16.992 1.842 0.694 0.536 0.815 0.519 CB 1.241 28 residues pruned to eliminate duplicates Z: 16 8.906 1.794 0.543 0.316 0.867 0.467 CB 1.175 16 residues pruned to eliminate duplicates Z: 14 7.845 1.856 0.431 0.384 0.769 0.692 CB 1.205 14 residues pruned to eliminate duplicates Z: 29 20.391 1.928 0.607 0.618 0.857 0.607 CB 1.298 29 residues pruned to eliminate duplicates Z: 13 10.492 1.960 0.472 0.405 0.833 0.417 CB 1.392 13 residues pruned to eliminate duplicates Z: 27 15.369 1.746 0.499 0.578 0.846 0.538 CB 1.263 27 residues pruned to eliminate duplicates Z: 20 8.029 1.831 0.278 0.447 0.684 0.263 CB 1.214 20 residues pruned to eliminate duplicates Z: 41 24.703 1.860 0.697 0.701 0.900 0.625 CB 1.145 41 residues pruned to eliminate duplicates Z: 24 17.716 1.813 0.659 0.555 0.913 0.739 CB 1.275 24 residues pruned to eliminate duplicates Z: 20 20.343 1.910 0.704 0.636 0.947 0.632 CB 1.332 20 residues pruned to eliminate duplicates Z: 24 14.915 1.747 0.557 0.584 0.870 0.478 CB 1.213 24 residues pruned to eliminate duplicates Z: 21 18.075 1.868 0.663 0.575 0.900 0.550 CB 1.345 21 residues pruned to eliminate duplicates Z: 21 18.127 1.851 0.673 0.631 0.900 0.500 CB 1.286 21 residues pruned to eliminate duplicates Z: 20 20.276 1.945 0.571 0.669 0.947 0.526 CB 1.374 20 residues pruned to eliminate duplicates Z: 28 14.317 1.755 0.647 0.568 0.778 0.519 CB 1.147 28 residues pruned to eliminate duplicates Z: 12 8.758 1.610 0.912 0.424 0.909 0.455 CB 1.022 12 residues pruned to eliminate duplicates Z: 8 6.185 1.698 0.743 0.474 0.714 0.571 CB 1.136 8 residues pruned to eliminate duplicates Z: 10 10.053 1.789 0.772 0.447 1.000 0.444 CB 1.116 10 residues pruned to eliminate duplicates Z: 14 10.507 1.786 0.777 0.434 0.846 0.462 CB 1.162 14 residues pruned to eliminate duplicates Z: 9 5.983 1.698 0.484 0.405 0.875 0.500 CB 1.061 9 residues pruned to eliminate duplicates Z: 13 12.664 1.834 0.812 0.400 1.000 0.750 CB 1.222 13 residues pruned to eliminate duplicates Z: 11 10.254 1.881 0.778 0.329 0.900 0.800 CB 1.299 11 residues pruned to eliminate duplicates Z: 14 11.153 1.839 0.737 0.396 1.000 0.692 CB 1.080 14 residues pruned to eliminate duplicates Z: 16 10.727 1.756 0.840 0.381 0.933 0.600 CB 1.042 16 residues pruned to eliminate duplicates Z: 15 10.451 1.842 0.666 0.386 0.929 0.643 CB 1.106 15 residues pruned to eliminate duplicates Z: 26 12.091 1.799 0.370 0.444 0.880 0.640 CB 1.181 26 residues pruned to eliminate duplicates Z: 30 15.527 1.808 0.484 0.405 0.966 0.586 CB 1.230 30 residues pruned to eliminate duplicates Z: 29 14.399 1.844 0.523 0.363 0.893 0.607 CB 1.258 29 residues pruned to eliminate duplicates Z: 35 12.094 1.723 0.410 0.307 0.853 0.441 CB 1.241 35 residues pruned to eliminate duplicates Z: 26 12.437 1.796 0.443 0.350 0.920 0.400 CB 1.227 26 residues pruned to eliminate duplicates Z: 32 12.815 1.702 0.429 0.426 0.935 0.581 CB 1.092 32 residues pruned to eliminate duplicates Z: 28 15.842 1.811 0.474 0.483 0.889 0.704 CB 1.307 28 residues pruned to eliminate duplicates Z: 26 15.981 1.870 0.653 0.466 0.840 0.600 CB 1.274 26 residues pruned to eliminate duplicates Z: 27 12.812 1.882 0.414 0.405 0.846 0.385 CB 1.233 27 residues pruned to eliminate duplicates Z: 27 9.723 1.739 0.459 0.399 0.692 0.538 CB 1.207 27 residues pruned to eliminate duplicates Z: 24 11.640 1.862 0.360 0.330 0.913 0.478 CB 1.265 24 residues pruned to eliminate duplicates Z: 9 16.040 1.893 0.841 0.770 1.000 0.625 CB 1.281 10 residues pruned to eliminate duplicates Z: 10 12.529 1.734 0.564 0.884 1.000 0.778 CB 1.113 10 residues pruned to eliminate duplicates Z: 13 8.316 1.749 0.407 0.512 0.917 0.583 N 1.051 13 residues pruned to eliminate duplicates Z: 13 10.521 1.823 0.580 0.539 0.833 0.500 CB 1.218 13 residues pruned to eliminate duplicates Z: 53 17.412 1.749 0.649 0.374 0.865 0.481 CB 1.107 53 residues pruned to eliminate duplicates Z: 13 10.048 1.704 0.832 0.653 0.750 0.667 CB 1.075 13 residues pruned to eliminate duplicates Z: 37 17.672 1.865 0.696 0.407 0.861 0.444 CB 1.192 37 residues pruned to eliminate duplicates Z: 9 13.670 2.022 0.925 0.406 1.000 0.750 CB 1.371 11 residues pruned to eliminate duplicates Z: 6 3.939 1.473 0.510 0.375 0.800 0.800 O 1.132 6 residues pruned to eliminate duplicates Z: 13 9.565 1.799 0.829 0.339 0.833 0.417 CB 1.200 13 residues pruned to eliminate duplicates Z: 11 5.768 1.709 0.494 0.346 0.900 0.500 CB 0.938 8 residues pruned to eliminate duplicates 6 1.800 0.981 0.538 0.269 1.000 0.600 O 0.694 ? 6 1.729 1.330 0.332 0.279 0.800 0.600 CB 0.700 ? Z: 11 8.030 1.561 0.682 0.625 0.800 0.500 N 1.075 6 residues pruned to eliminate duplicates Z: 7 3.500 1.749 0.498 0.449 0.667 0.333 CB 0.862 7 residues pruned to eliminate duplicates Z: 20 6.877 1.697 0.329 0.386 0.842 0.474 CB 0.937 20 residues pruned to eliminate duplicates Z: 12 6.640 1.762 0.217 0.410 0.909 0.455 CB 1.129 12 residues pruned to eliminate duplicates Z: 14 8.957 1.773 0.291 0.463 0.923 0.615 CB 1.220 14 residues pruned to eliminate duplicates Z: 14 8.255 1.785 0.179 0.512 0.923 0.538 CB 1.165 14 residues pruned to eliminate duplicates Z: 9 12.503 1.673 0.671 0.617 1.000 0.750 N 1.416 9 residues pruned to eliminate duplicates Z: 14 10.722 1.727 0.658 0.500 0.923 0.692 CB 1.126 14 residues pruned to eliminate duplicates Z: 10 10.653 1.735 0.855 0.559 1.000 0.889 CB 1.042 10 residues pruned to eliminate duplicates Z: 9 11.801 1.696 0.704 0.526 1.000 0.500 CA 1.406 9 residues pruned to eliminate duplicates Z: 13 8.148 1.705 0.538 0.418 0.833 0.417 CB 1.172 12 residues pruned to eliminate duplicates Z: 8 8.368 1.354 1.091 0.600 1.000 0.857 CA 1.016 14 residues pruned to eliminate duplicates Z: 6 7.491 1.489 0.790 0.768 0.800 0.600 CB 1.240 6 residues pruned to eliminate duplicates Z: 10 6.674 1.665 0.374 0.414 0.778 0.333 CB 1.368 10 residues pruned to eliminate duplicates Z: 8 5.323 1.426 0.498 0.744 0.857 0.714 CA 0.883 8 residues pruned to eliminate duplicates Z: 7 9.243 1.644 0.475 0.673 1.000 1.000 CA 1.327 7 residues pruned to eliminate duplicates Z: 9 11.780 1.588 0.722 0.661 1.000 0.500 N 1.312 8 residues pruned to eliminate duplicates 508 residues left after pruning, divided into chains as follows: A: 8 B: 43 C: 7 D: 7 E: 18 F: 17 G: 15 H: 32 I: 18 J: 35 K: 10 L: 14 M: 8 N: 13 O: 43 P: 21 Q: 18 R: 12 S: 80 T: 17 U: 18 V: 27 W: 18 X: 9 CC for partial structure against native data = 33.34 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.673 for dens.mod. cycle 1 = 0.300, Contrast = 0.709, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.832, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.851, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.864, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.867, Connect. = 0.748 for dens.mod. cycle 6 = 0.300, Contrast = 0.869, Connect. = 0.750 for dens.mod. cycle 7 = 0.300, Contrast = 0.868, Connect. = 0.751 for dens.mod. cycle 8 = 0.300, Contrast = 0.868, Connect. = 0.752 for dens.mod. cycle 9 = 0.300, Contrast = 0.866, Connect. = 0.753 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2736 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 511 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 15.880 1.955 0.470 0.880 1.000 0.800 CB 1.034 B: 18 23.057 1.985 0.344 0.938 1.000 0.882 CB 1.457 C: 12 20.362 1.869 0.682 0.909 1.000 1.000 CB 1.386 D: 16 19.560 1.910 0.508 0.919 1.000 0.867 CB 1.235 16 residues pruned to eliminate duplicates E: 15 17.279 2.033 0.586 0.636 0.929 0.714 CB 1.357 11 residues pruned to eliminate duplicates F: 8 9.575 1.762 0.587 0.858 1.000 0.857 CB 0.953 G: 7 6.112 1.766 0.729 0.592 1.000 0.833 CB 0.749 H: 17 21.144 1.984 0.276 0.939 1.000 0.938 CB 1.452 17 residues pruned to eliminate duplicates I: 17 13.250 1.773 0.196 0.792 0.938 0.688 CB 1.290 J: 13 31.281 2.006 1.087 0.888 1.000 0.667 N 1.554 K: 6 2.450 1.522 0.661 0.297 0.600 0.400 CB 0.906 L: 13 8.213 1.724 0.575 0.245 0.917 0.583 CB 1.278 3 residues pruned to eliminate duplicates M: 12 14.273 1.857 0.281 0.900 1.000 0.909 CB 1.292 12 residues pruned to eliminate duplicates N: 13 27.594 2.002 0.638 0.915 1.000 0.833 O 1.717 13 residues pruned to eliminate duplicates O: 19 20.295 1.898 0.745 0.877 0.944 0.833 CB 1.110 P: 6 7.271 1.764 0.632 0.624 0.800 0.600 O 1.256 Q: 12 11.618 1.760 0.544 0.674 0.818 0.636 CB 1.342 R: 7 5.574 1.708 0.392 0.548 0.833 0.667 CB 1.096 S: 13 10.845 1.810 0.406 0.825 0.833 0.750 CB 1.114 T: 6 7.350 1.707 0.822 0.802 0.800 0.600 N 1.014 6 residues pruned to eliminate duplicates U: 16 33.405 1.977 0.900 0.899 1.000 0.733 CB 1.641 V: 6 2.236 1.714 0.660 0.317 0.400 0.400 CB 1.076 W: 6 3.287 1.657 0.698 0.300 0.600 0.400 CB 1.089 X: 12 11.584 1.724 0.745 0.581 0.909 0.545 CB 1.182 Y: 18 21.621 1.899 0.476 0.885 1.000 0.882 CB 1.350 18 residues pruned to eliminate duplicates Z: 14 16.248 1.867 0.679 0.891 0.923 0.846 CB 1.119 14 residues pruned to eliminate duplicates Z: 11 17.726 1.941 0.493 0.888 0.900 0.900 CB 1.548 11 residues pruned to eliminate duplicates Z: 15 6.867 2.001 0.070 0.260 0.857 0.500 CB 1.316 10 residues pruned to eliminate duplicates Z: 15 20.142 1.807 0.890 0.781 0.857 0.714 CB 1.436 Z: 8 19.655 2.049 0.820 0.832 1.000 0.714 O 1.496 9 residues pruned to eliminate duplicates Z: 14 13.074 1.787 0.728 0.772 0.846 0.615 CB 1.092 12 residues pruned to eliminate duplicates Z: 20 20.044 1.806 0.513 0.878 1.000 0.737 CB 1.221 19 residues pruned to eliminate duplicates Z: 8 5.576 1.763 0.586 0.410 0.571 0.571 CB 1.449 Z: 14 14.486 1.798 0.383 0.905 1.000 0.846 CB 1.150 13 residues pruned to eliminate duplicates Z: 21 12.597 1.888 0.356 0.531 0.850 0.600 CB 1.255 21 residues pruned to eliminate duplicates Z: 12 18.554 2.046 0.691 0.885 1.000 0.636 CB 1.168 12 residues pruned to eliminate duplicates Z: 14 18.692 1.831 0.833 0.847 0.923 0.923 CB 1.242 Z: 13 15.335 1.827 0.670 0.820 1.000 0.750 CB 1.099 12 residues pruned to eliminate duplicates Z: 11 9.703 1.904 0.300 0.481 0.900 0.700 CB 1.403 Z: 16 19.731 1.902 0.460 0.899 0.933 0.867 CB 1.405 17 residues pruned to eliminate duplicates Z: 11 4.895 1.743 0.238 0.178 0.800 0.500 O 1.322 Z: 10 3.235 1.514 0.450 0.245 0.667 0.444 CB 0.989 Z: 9 6.687 1.634 0.419 0.532 0.875 0.750 N 1.129 7 residues pruned to eliminate duplicates Z: 18 24.871 1.910 0.463 0.925 1.000 0.941 CB 1.514 18 residues pruned to eliminate duplicates Z: 20 12.114 1.706 0.877 0.544 0.895 0.474 CB 0.929 Z: 28 21.324 1.921 0.486 0.631 1.000 0.593 CB 1.272 17 residues pruned to eliminate duplicates Z: 19 16.104 1.882 0.425 0.882 0.944 0.778 CB 1.084 19 residues pruned to eliminate duplicates Z: 12 3.345 1.747 0.327 0.425 0.909 0.636 CB 0.517 Z: 12 13.597 1.955 0.517 0.902 1.000 0.909 CB 0.986 12 residues pruned to eliminate duplicates Z: 45 17.960 1.921 0.375 0.423 0.886 0.409 CB 1.252 44 residues pruned to eliminate duplicates Z: 8 5.223 1.791 0.351 0.432 0.857 0.429 CB 1.021 7 residues pruned to eliminate duplicates Z: 13 12.529 1.673 0.621 0.741 0.833 0.750 CB 1.290 Z: 9 3.774 1.760 -0.086 0.614 0.750 0.625 CB 0.993 9 residues pruned to eliminate duplicates Z: 18 17.101 1.877 0.373 0.863 0.941 0.882 CB 1.254 18 residues pruned to eliminate duplicates Z: 10 14.576 1.929 0.431 0.881 1.000 0.889 CB 1.274 10 residues pruned to eliminate duplicates Z: 7 2.752 1.542 0.196 0.333 0.833 0.500 CB 0.877 Z: 15 30.465 2.046 0.905 0.877 1.000 0.714 CB 1.517 15 residues pruned to eliminate duplicates Z: 12 6.116 1.549 0.584 0.473 0.818 0.455 CB 0.944 Z: 13 9.447 1.768 0.221 0.832 0.917 0.750 CB 1.035 13 residues pruned to eliminate duplicates Z: 16 30.750 2.011 0.768 0.899 1.000 1.000 CB 1.597 16 residues pruned to eliminate duplicates Z: 21 12.956 1.747 0.874 0.550 0.850 0.500 CB 0.991 21 residues pruned to eliminate duplicates Z: 13 11.961 1.691 0.478 0.849 1.000 0.917 CB 1.024 Z: 15 7.935 1.713 0.456 0.420 0.786 0.429 CB 1.177 Z: 15 20.288 1.864 0.737 0.867 0.929 0.643 CB 1.319 15 residues pruned to eliminate duplicates Z: 17 17.367 1.849 0.735 0.844 0.875 0.375 CB 1.151 17 residues pruned to eliminate duplicates Z: 15 8.864 1.782 0.524 0.363 0.929 0.643 CB 1.088 11 residues pruned to eliminate duplicates Z: 16 16.997 1.983 0.425 0.893 1.000 0.867 CB 1.115 16 residues pruned to eliminate duplicates Z: 6 6.790 1.903 0.704 0.676 0.800 0.800 CB 0.995 6 residues pruned to eliminate duplicates 6 1.044 1.216 0.628 0.285 0.400 0.400 N 0.751 ? Z: 23 18.530 1.998 0.518 0.717 0.864 0.500 CB 1.239 18 residues pruned to eliminate duplicates Z: 13 5.551 1.584 0.608 0.314 0.583 0.333 O 1.326 Z: 9 6.721 1.804 0.382 0.474 0.750 0.750 CB 1.305 Z: 7 6.330 1.840 0.236 0.454 1.000 0.500 CB 1.191 Z: 11 14.002 1.595 0.538 0.908 1.000 0.900 N 1.282 11 residues pruned to eliminate duplicates Z: 10 17.074 1.737 0.580 0.890 1.000 1.000 CA 1.492 10 residues pruned to eliminate duplicates Z: 15 21.157 1.938 0.613 0.649 1.000 0.714 N 1.574 16 residues pruned to eliminate duplicates Z: 16 10.536 1.781 0.539 0.437 0.933 0.800 CB 1.135 5 residues pruned to eliminate duplicates Z: 10 6.469 1.914 0.202 0.382 0.889 0.889 CB 1.195 Z: 6 7.964 1.839 0.623 0.809 1.000 0.800 CB 0.912 Z: 14 15.405 1.836 0.316 0.909 1.000 0.769 CB 1.255 14 residues pruned to eliminate duplicates Z: 11 21.803 1.864 1.131 0.894 1.000 0.600 CB 1.245 11 residues pruned to eliminate duplicates Z: 6 4.785 1.750 0.355 0.554 1.000 0.800 CB 0.856 Z: 14 29.083 1.921 1.138 0.855 0.923 0.692 N 1.571 14 residues pruned to eliminate duplicates Z: 12 17.711 1.875 0.370 0.878 1.000 1.000 O 1.509 12 residues pruned to eliminate duplicates Z: 10 11.561 1.711 0.514 0.892 0.889 0.778 CB 1.203 Z: 11 4.751 1.467 0.543 0.427 0.800 0.500 CB 0.894 Z: 18 6.563 1.586 0.263 0.207 0.824 0.529 N 1.365 11 residues pruned to eliminate duplicates Z: 10 8.932 1.904 0.378 0.680 0.889 0.778 CB 1.082 10 residues pruned to eliminate duplicates Z: 15 21.423 2.023 0.547 0.912 1.000 0.857 CB 1.296 15 residues pruned to eliminate duplicates Z: 7 6.919 1.826 0.409 0.611 1.000 1.000 CB 0.988 7 residues pruned to eliminate duplicates Z: 13 23.550 1.942 0.622 0.846 1.000 0.917 CB 1.603 13 residues pruned to eliminate duplicates Z: 16 30.762 1.941 0.876 0.906 1.000 0.733 N 1.550 16 residues pruned to eliminate duplicates Z: 9 8.817 1.766 0.682 0.897 1.000 0.875 CB 0.751 Z: 8 11.941 1.958 0.419 0.521 1.000 0.429 O 1.591 Z: 10 15.982 1.730 0.681 0.892 1.000 0.889 CB 1.315 10 residues pruned to eliminate duplicates Z: 7 4.511 1.516 0.328 0.504 0.833 0.333 O 1.093 Z: 13 32.301 2.042 0.960 0.937 1.000 0.833 N 1.622 13 residues pruned to eliminate duplicates Z: 20 12.345 1.784 0.608 0.626 0.895 0.316 CB 0.980 20 residues pruned to eliminate duplicates Z: 16 18.654 1.862 0.425 0.861 1.000 0.667 CB 1.334 16 residues pruned to eliminate duplicates Z: 6 5.148 1.701 0.220 0.865 1.000 1.000 CB 0.813 Z: 13 24.506 1.977 0.745 0.892 1.000 0.833 N 1.473 13 residues pruned to eliminate duplicates Z: 9 4.202 1.655 0.256 0.273 0.750 0.750 CB 1.234 9 residues pruned to eliminate duplicates Z: 8 8.676 1.844 0.465 0.441 0.857 0.571 N 1.505 8 residues pruned to eliminate duplicates Z: 7 3.297 1.810 0.262 0.522 0.667 0.667 CB 0.864 Z: 7 9.303 1.906 0.633 0.757 1.000 0.500 O 0.971 7 residues pruned to eliminate duplicates Z: 10 11.385 1.697 0.401 0.806 0.889 0.778 CB 1.374 10 residues pruned to eliminate duplicates Z: 10 3.644 1.782 0.845 0.193 0.556 0.111 CB 0.959 Z: 23 24.221 2.016 0.462 0.645 0.955 0.818 CB 1.603 21 residues pruned to eliminate duplicates Z: 9 9.607 1.876 0.477 0.550 0.750 0.625 N 1.557 9 residues pruned to eliminate duplicates Z: 13 15.219 1.843 0.817 0.701 0.917 0.417 CB 1.191 14 residues pruned to eliminate duplicates Z: 8 8.270 1.668 0.543 0.762 0.857 0.571 CB 1.123 8 residues pruned to eliminate duplicates Z: 7 6.371 1.737 0.573 0.519 0.667 0.500 CB 1.402 Z: 10 15.243 1.719 0.521 0.873 1.000 0.889 N 1.416 10 residues pruned to eliminate duplicates Z: 7 3.207 1.742 0.041 0.722 0.833 0.833 CB 0.709 Z: 8 6.605 1.487 0.663 0.675 0.714 0.714 CB 1.203 Z: 10 5.586 1.744 1.206 0.798 0.889 0.444 CB 0.419 Z: 13 15.196 1.790 0.576 0.903 1.000 0.500 CB 1.108 13 residues pruned to eliminate duplicates Z: 15 10.410 1.746 0.390 0.539 0.857 0.571 CB 1.287 Z: 20 19.856 1.847 0.375 0.881 1.000 0.895 CB 1.299 20 residues pruned to eliminate duplicates Z: 13 14.920 1.896 0.386 0.813 0.750 0.583 CA 1.664 13 residues pruned to eliminate duplicates Z: 13 16.079 1.920 0.362 0.856 0.917 0.750 CB 1.428 13 residues pruned to eliminate duplicates Z: 13 10.265 1.807 0.819 0.493 0.750 0.583 CB 1.211 28 residues pruned to eliminate duplicates Z: 16 11.478 1.724 0.465 0.740 1.000 0.733 CB 0.946 16 residues pruned to eliminate duplicates Z: 6 2.659 1.383 0.339 0.680 0.600 0.600 O 0.907 6 residues pruned to eliminate duplicates Z: 10 11.237 1.751 0.609 0.832 0.889 0.667 CB 1.123 Z: 17 29.272 1.933 0.862 0.924 1.000 0.750 CB 1.428 18 residues pruned to eliminate duplicates Z: 15 16.383 1.726 0.646 0.901 1.000 0.929 CB 1.100 13 residues pruned to eliminate duplicates Z: 11 12.121 1.817 0.725 0.319 1.000 0.600 N 1.492 Z: 10 5.824 1.845 0.422 0.306 0.889 0.556 CB 1.033 8 residues pruned to eliminate duplicates Z: 13 13.802 1.836 0.539 0.752 0.917 0.500 CB 1.228 14 residues pruned to eliminate duplicates Z: 9 15.645 1.803 0.521 0.895 1.000 1.000 N 1.446 9 residues pruned to eliminate duplicates Z: 12 11.659 1.824 0.738 0.843 0.909 0.818 CB 0.908 12 residues pruned to eliminate duplicates Z: 12 9.878 1.699 0.639 0.412 0.909 0.545 CB 1.289 Z: 13 10.463 1.581 0.769 0.739 0.917 0.667 CB 0.951 12 residues pruned to eliminate duplicates Z: 7 12.513 1.598 0.859 0.874 1.000 0.500 O 1.252 7 residues pruned to eliminate duplicates Z: 8 6.111 1.669 0.535 0.820 1.000 0.571 CB 0.683 8 residues pruned to eliminate duplicates Z: 15 8.071 1.719 0.226 0.515 0.857 0.571 CB 1.176 12 residues pruned to eliminate duplicates Z: 15 19.704 1.913 0.615 0.878 0.929 0.500 CB 1.331 15 residues pruned to eliminate duplicates Z: 8 11.519 1.684 0.524 0.878 1.000 0.857 CA 1.231 5 residues pruned to eliminate duplicates Z: 6 8.520 1.672 0.524 0.788 0.800 0.600 CB 1.452 6 residues pruned to eliminate duplicates Z: 16 33.008 1.984 0.878 0.896 1.000 0.933 CB 1.639 16 residues pruned to eliminate duplicates Z: 23 7.707 1.653 0.711 0.570 0.864 0.545 CB 0.628 18 residues pruned to eliminate duplicates Z: 13 13.856 1.840 0.425 0.882 0.917 0.750 CB 1.203 13 residues pruned to eliminate duplicates Z: 6 5.890 1.335 0.406 0.742 1.000 0.600 CA 1.129 Z: 15 31.451 2.040 0.861 0.890 1.000 0.929 N 1.593 15 residues pruned to eliminate duplicates Z: 8 12.271 1.998 0.262 0.681 1.000 0.714 CA 1.557 8 residues pruned to eliminate duplicates Z: 13 25.439 1.973 0.819 0.842 0.917 0.833 CB 1.663 13 residues pruned to eliminate duplicates Z: 8 11.258 1.526 0.656 0.897 1.000 1.000 CA 1.205 7 residues pruned to eliminate duplicates Z: 13 5.266 1.615 0.351 0.520 0.750 0.333 CB 0.912 11 residues pruned to eliminate duplicates Z: 18 17.820 1.855 0.445 0.901 1.000 0.824 CB 1.151 18 residues pruned to eliminate duplicates Z: 8 5.447 1.663 0.337 0.459 0.857 0.571 CA 1.126 8 residues pruned to eliminate duplicates Z: 6 2.988 1.430 0.745 0.489 0.600 0.400 CA 0.902 Z: 15 21.052 1.956 0.655 0.932 1.000 0.857 CB 1.214 15 residues pruned to eliminate duplicates Z: 21 12.964 1.801 0.606 0.381 0.900 0.650 CB 1.265 21 residues pruned to eliminate duplicates Z: 6 5.160 1.465 0.158 0.828 1.000 1.000 CB 1.025 Z: 9 15.241 1.797 0.562 0.854 1.000 0.750 N 1.418 9 residues pruned to eliminate duplicates Z: 9 3.662 1.715 0.606 0.638 0.875 0.625 CB 0.472 Z: 21 15.391 1.791 0.826 0.396 0.900 0.500 CB 1.305 13 residues pruned to eliminate duplicates Z: 10 2.926 1.462 0.213 0.286 0.778 0.222 CB 0.899 Z: 7 2.220 1.664 0.468 0.407 0.833 0.667 CB 0.491 Z: 17 13.037 1.736 0.131 0.848 1.000 0.688 CB 1.231 17 residues pruned to eliminate duplicates Z: 9 15.183 1.691 0.694 0.858 1.000 0.875 N 1.380 9 residues pruned to eliminate duplicates Z: 25 15.136 1.732 0.573 0.418 1.000 0.583 CB 1.235 22 residues pruned to eliminate duplicates Z: 19 13.312 1.863 0.655 0.548 0.889 0.500 CB 1.092 28 residues pruned to eliminate duplicates Z: 17 28.039 2.021 0.702 0.904 1.000 0.812 CB 1.451 17 residues pruned to eliminate duplicates Z: 21 22.171 2.085 0.456 0.697 0.900 0.800 CB 1.516 21 residues pruned to eliminate duplicates Z: 6 8.692 1.545 1.048 0.648 1.000 0.800 N 1.070 Z: 8 2.219 1.560 -0.014 0.442 0.714 0.429 CB 0.810 7 1.764 1.321 0.030 0.351 0.667 0.500 CB 0.933 ? Z: 13 3.008 1.526 0.312 0.228 0.667 0.417 CB 0.894 Z: 13 17.217 1.823 0.654 0.819 1.000 0.500 CB 1.250 13 residues pruned to eliminate duplicates Z: 13 10.069 1.668 0.464 0.793 0.917 0.750 CB 1.004 13 residues pruned to eliminate duplicates Z: 9 6.535 1.720 0.370 0.500 1.000 0.500 CB 0.980 8 residues pruned to eliminate duplicates Z: 16 13.385 1.684 0.624 0.885 1.000 0.800 CB 0.913 16 residues pruned to eliminate duplicates Z: 15 4.164 1.515 0.520 0.186 0.786 0.571 CB 0.896 Z: 9 7.466 1.539 0.307 0.878 1.000 0.875 CB 0.952 Z: 7 10.426 1.778 0.453 0.688 1.000 1.000 CA 1.387 7 residues pruned to eliminate duplicates Z: 20 20.962 1.813 0.689 0.891 0.947 0.737 CB 1.191 20 residues pruned to eliminate duplicates Z: 31 22.937 1.998 0.575 0.515 0.900 0.733 CB 1.457 48 residues pruned to eliminate duplicates Z: 11 4.963 1.679 0.265 0.515 0.700 0.400 CB 1.040 11 residues pruned to eliminate duplicates Z: 19 11.335 1.734 0.504 0.445 0.889 0.556 CB 1.219 14 residues pruned to eliminate duplicates Z: 14 11.931 1.675 0.779 0.807 0.923 0.615 CB 0.920 14 residues pruned to eliminate duplicates Z: 8 6.620 1.748 0.337 0.546 0.857 0.571 CB 1.195 13 residues pruned to eliminate duplicates Z: 30 14.495 1.807 0.535 0.372 0.862 0.552 CB 1.290 30 residues pruned to eliminate duplicates Z: 10 4.826 1.857 0.056 0.414 0.889 0.778 CB 1.010 10 residues pruned to eliminate duplicates Z: 19 16.529 1.864 0.502 0.816 0.833 0.667 CB 1.269 19 residues pruned to eliminate duplicates Z: 9 5.890 1.533 0.180 0.849 1.000 0.875 CB 0.853 Z: 8 10.938 1.684 0.407 0.891 1.000 0.857 CB 1.255 8 residues pruned to eliminate duplicates Z: 9 2.086 1.735 0.292 0.278 0.375 0.375 CB 1.127 9 residues pruned to eliminate duplicates Z: 13 5.055 1.790 0.469 0.629 0.917 0.667 CB 0.536 Z: 8 2.133 1.460 0.325 0.252 0.714 0.286 CB 0.775 8 residues pruned to eliminate duplicates Z: 13 9.396 1.726 0.228 0.619 1.000 0.750 CB 1.143 13 residues pruned to eliminate duplicates Z: 13 5.095 1.528 -0.029 0.459 1.000 0.500 CB 1.033 Z: 7 3.190 1.699 0.234 0.240 0.667 0.500 O 1.258 Z: 12 6.528 1.667 0.644 0.302 0.818 0.455 CB 1.094 12 residues pruned to eliminate duplicates Z: 19 9.990 1.672 0.261 0.903 1.000 0.944 CB 0.796 12 residues pruned to eliminate duplicates Z: 16 17.195 1.889 0.442 0.702 0.933 0.733 CB 1.453 16 residues pruned to eliminate duplicates Z: 10 10.702 1.947 0.550 0.881 1.000 0.444 CB 0.856 10 residues pruned to eliminate duplicates Z: 15 19.890 1.897 0.869 0.879 0.929 0.786 CB 1.171 15 residues pruned to eliminate duplicates Z: 14 27.555 2.042 0.818 0.816 0.923 0.846 O 1.695 14 residues pruned to eliminate duplicates Z: 13 6.135 1.755 0.496 0.261 0.667 0.417 CB 1.329 13 residues pruned to eliminate duplicates Z: 8 7.152 1.695 0.530 0.839 0.857 0.857 CB 0.909 8 residues pruned to eliminate duplicates Z: 18 6.022 1.574 0.539 0.429 0.765 0.529 CB 0.848 Z: 14 23.877 1.794 0.984 0.903 1.000 0.923 CB 1.326 9 residues pruned to eliminate duplicates Z: 12 13.504 1.839 0.735 0.850 0.818 0.818 CB 1.155 12 residues pruned to eliminate duplicates 7 1.174 1.499 -0.048 0.248 1.000 0.500 CB 0.449 ? Z: 6 2.440 1.139 0.513 0.453 0.800 0.600 CB 0.830 Z: 7 2.172 1.607 0.386 0.223 0.500 0.333 CB 1.101 Z: 6 5.383 1.651 0.845 0.721 1.000 0.600 CB 0.647 Z: 12 11.230 1.700 0.762 0.525 0.818 0.818 N 1.348 Z: 9 4.632 1.937 0.160 0.186 0.875 0.375 CB 1.214 9 residues pruned to eliminate duplicates Z: 13 6.765 1.842 0.019 0.770 0.833 0.750 CB 0.983 13 residues pruned to eliminate duplicates Z: 9 9.254 1.857 0.324 0.682 1.000 0.750 CB 1.126 12 residues pruned to eliminate duplicates Z: 12 3.737 1.664 0.464 0.310 0.545 0.182 CB 1.046 12 residues pruned to eliminate duplicates Z: 11 4.599 1.615 0.280 0.323 0.700 0.300 CB 1.221 11 residues pruned to eliminate duplicates Z: 9 6.895 1.935 0.388 0.908 1.000 1.000 CB 0.645 Z: 7 4.048 1.820 0.259 0.383 0.833 0.500 CB 0.980 Z: 6 2.786 1.684 0.197 0.387 0.800 0.400 C 0.871 Z: 6 5.950 1.624 0.221 0.758 1.000 0.800 CB 1.067 6 residues pruned to eliminate duplicates Z: 15 17.403 1.738 0.719 0.848 0.929 0.714 CB 1.244 15 residues pruned to eliminate duplicates 6 0.206 1.775 0.367 0.880 1.000 0.800 CB 0.027 ? 8 1.539 1.612 0.387 0.261 0.714 0.429 CB 0.479 ? Z: 9 5.275 1.669 0.345 0.535 0.875 0.875 CB 0.918 Z: 9 2.856 1.330 0.329 0.387 0.625 0.500 CB 1.031 Z: 10 12.037 1.749 0.464 0.606 1.000 0.667 CB 1.417 10 residues pruned to eliminate duplicates Z: 11 6.554 1.742 0.042 0.465 0.900 0.600 N 1.314 11 residues pruned to eliminate duplicates Z: 9 10.441 1.709 0.491 0.868 1.000 0.875 CB 1.059 9 residues pruned to eliminate duplicates Z: 8 10.911 1.927 0.246 0.723 1.000 1.000 CB 1.404 10 residues pruned to eliminate duplicates Z: 13 11.854 1.982 0.462 0.540 0.833 0.583 CB 1.362 13 residues pruned to eliminate duplicates Z: 15 11.343 1.626 0.431 0.840 1.000 0.786 CB 0.972 15 residues pruned to eliminate duplicates Z: 7 3.504 1.566 0.297 0.328 0.833 0.333 CB 1.021 5 residues pruned to eliminate duplicates Z: 15 11.163 1.697 0.535 0.706 0.857 0.571 CB 1.108 26 residues pruned to eliminate duplicates Z: 6 3.415 1.468 0.213 0.421 0.800 0.600 CB 1.164 Z: 6 5.029 1.765 0.742 0.349 0.600 0.400 O 1.435 Z: 25 14.812 1.842 0.607 0.448 0.875 0.542 CB 1.231 23 residues pruned to eliminate duplicates Z: 8 8.363 1.721 0.297 0.614 1.000 0.714 CB 1.271 8 residues pruned to eliminate duplicates Z: 9 8.369 1.666 0.830 0.626 0.875 0.500 CB 0.985 17 residues pruned to eliminate duplicates Z: 6 4.223 1.625 0.161 0.513 0.800 0.600 N 1.235 Z: 10 7.828 1.809 0.792 0.499 0.667 0.444 CB 1.208 10 residues pruned to eliminate duplicates Z: 7 2.271 1.340 0.496 0.452 0.667 0.333 CB 0.728 Z: 10 4.115 1.619 0.400 0.699 0.889 0.333 CB 0.568 Z: 13 6.514 1.733 0.504 0.569 0.750 0.583 CB 0.900 15 residues pruned to eliminate duplicates Z: 7 2.417 1.403 0.049 0.309 0.833 0.500 N 0.994 Z: 12 4.502 1.813 0.292 0.304 0.818 0.364 CB 0.881 12 residues pruned to eliminate duplicates Z: 20 8.134 1.671 0.526 0.358 0.737 0.316 CB 1.157 20 residues pruned to eliminate duplicates Z: 19 23.991 1.910 0.813 0.902 0.889 0.667 CB 1.310 24 residues pruned to eliminate duplicates Z: 7 3.436 1.404 0.139 0.479 1.000 0.667 CB 0.897 7 1.539 1.749 0.797 0.188 0.500 0.333 CB 0.581 ? Z: 6 2.882 1.417 0.515 0.452 0.600 0.400 O 1.051 Z: 11 5.199 1.490 0.696 0.587 0.700 0.500 CB 0.855 9 residues pruned to eliminate duplicates Z: 13 8.394 1.788 0.376 0.524 0.750 0.333 CB 1.283 13 residues pruned to eliminate duplicates Z: 7 9.038 1.824 0.367 0.883 1.000 1.000 CB 1.070 8 residues pruned to eliminate duplicates Z: 7 4.430 1.328 0.432 0.853 1.000 1.000 CB 0.703 6 residues pruned to eliminate duplicates Z: 8 2.199 1.414 0.310 0.469 0.571 0.429 CB 0.810 6 1.639 1.297 0.683 0.250 0.600 0.400 CB 0.746 ? Z: 13 9.970 1.685 0.602 0.499 0.917 0.583 CB 1.164 13 residues pruned to eliminate duplicates Z: 16 15.205 1.821 0.756 0.606 0.867 0.533 CB 1.281 16 residues pruned to eliminate duplicates Z: 9 12.194 1.761 0.767 0.811 1.000 0.625 CB 1.057 9 residues pruned to eliminate duplicates Z: 7 7.658 1.985 0.292 0.592 1.000 0.667 CB 1.116 6 0.897 1.228 0.463 0.425 0.600 0.400 CB 0.402 ? Z: 15 12.304 1.726 0.650 0.496 0.929 0.500 CB 1.248 11 residues pruned to eliminate duplicates Z: 8 3.576 1.433 0.308 0.388 0.857 0.429 CB 0.948 Z: 10 4.002 1.685 0.075 0.416 0.889 0.556 CB 0.905 6 residues pruned to eliminate duplicates Z: 15 11.751 1.548 0.581 0.846 1.000 0.714 CB 0.953 15 residues pruned to eliminate duplicates Z: 15 18.328 1.712 0.747 0.820 0.929 0.786 CB 1.336 15 residues pruned to eliminate duplicates Z: 7 2.422 1.540 0.646 0.330 0.667 0.500 CB 0.704 Z: 6 12.202 1.829 0.845 0.750 1.000 1.000 CB 1.294 6 residues pruned to eliminate duplicates Z: 7 3.113 1.714 0.481 0.806 1.000 0.667 CB 0.383 Z: 10 8.190 1.706 0.458 0.519 0.889 0.444 N 1.211 7 residues pruned to eliminate duplicates Z: 7 4.066 1.656 0.341 0.215 0.833 0.500 N 1.255 Z: 19 21.942 1.846 0.851 0.911 0.944 0.722 CB 1.136 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 8.573 1.828 0.262 0.598 1.000 0.750 CB 1.196 9 residues pruned to eliminate duplicates Z: 19 10.049 1.689 0.558 0.465 0.778 0.667 CB 1.199 10 residues pruned to eliminate duplicates Z: 18 20.558 1.969 0.364 0.888 1.000 0.765 CB 1.337 18 residues pruned to eliminate duplicates Z: 17 16.630 1.913 0.823 0.661 0.938 0.625 CB 1.096 17 residues pruned to eliminate duplicates Z: 15 16.587 1.964 0.625 0.769 0.929 0.714 CB 1.179 15 residues pruned to eliminate duplicates Z: 17 18.698 1.939 0.752 0.781 0.875 0.688 CB 1.228 17 residues pruned to eliminate duplicates Z: 20 11.950 1.789 0.897 0.583 0.842 0.579 CB 0.886 20 residues pruned to eliminate duplicates Z: 23 23.302 2.012 0.741 0.718 0.955 0.591 CB 1.220 25 residues pruned to eliminate duplicates Z: 17 23.186 1.932 0.821 0.892 1.000 0.750 CB 1.184 17 residues pruned to eliminate duplicates Z: 25 18.432 1.962 0.719 0.577 0.833 0.542 CB 1.243 25 residues pruned to eliminate duplicates Z: 28 18.295 1.935 0.608 0.676 0.926 0.593 CB 1.039 28 residues pruned to eliminate duplicates Z: 18 16.117 2.012 0.700 0.729 0.882 0.647 CB 1.054 18 residues pruned to eliminate duplicates Z: 18 19.941 2.001 0.672 0.808 0.941 0.588 CB 1.174 18 residues pruned to eliminate duplicates Z: 17 19.962 2.039 0.759 0.812 0.875 0.812 CB 1.212 17 residues pruned to eliminate duplicates Z: 25 15.164 1.932 0.533 0.593 0.875 0.500 CB 1.092 25 residues pruned to eliminate duplicates Z: 19 20.783 1.979 0.593 0.776 0.944 0.389 CB 1.290 19 residues pruned to eliminate duplicates Z: 33 20.449 1.856 0.615 0.628 0.906 0.531 CB 1.180 46 residues pruned to eliminate duplicates Z: 17 28.571 2.066 0.916 0.915 1.000 0.750 CB 1.276 18 residues pruned to eliminate duplicates Z: 16 15.463 1.991 0.580 0.792 0.867 0.533 CB 1.133 16 residues pruned to eliminate duplicates Z: 30 20.345 1.930 0.542 0.661 0.931 0.655 CB 1.175 30 residues pruned to eliminate duplicates Z: 30 16.222 1.908 0.542 0.625 0.862 0.586 CB 1.056 30 residues pruned to eliminate duplicates Z: 26 25.116 1.987 0.692 0.723 0.920 0.680 CB 1.327 26 residues pruned to eliminate duplicates Z: 9 3.389 1.924 -0.097 0.476 1.000 0.375 CB 0.707 9 residues pruned to eliminate duplicates Z: 19 14.876 1.911 0.685 0.525 0.833 0.667 CB 1.274 19 residues pruned to eliminate duplicates Z: 23 15.730 1.861 0.612 0.508 0.818 0.636 CB 1.355 23 residues pruned to eliminate duplicates Z: 11 6.896 1.880 0.314 0.369 1.000 0.500 CB 1.016 11 residues pruned to eliminate duplicates Z: 13 8.456 1.872 0.356 0.416 0.833 0.750 CB 1.259 13 residues pruned to eliminate duplicates Z: 29 17.892 1.935 0.659 0.575 0.929 0.393 CB 1.056 29 residues pruned to eliminate duplicates Z: 14 9.277 1.949 0.346 0.386 0.923 0.538 CB 1.199 14 residues pruned to eliminate duplicates Z: 6 4.875 1.701 0.341 0.682 0.800 0.800 O 1.010 6 residues pruned to eliminate duplicates Z: 14 12.380 1.686 0.630 0.705 0.846 0.769 O 1.225 14 residues pruned to eliminate duplicates Z: 23 12.357 1.811 0.469 0.503 0.864 0.591 CB 1.143 23 residues pruned to eliminate duplicates Z: 28 11.897 1.684 0.554 0.460 0.852 0.481 CB 1.070 37 residues pruned to eliminate duplicates Z: 40 23.231 1.854 0.682 0.653 0.897 0.538 CB 1.153 40 residues pruned to eliminate duplicates Z: 18 13.696 1.761 0.484 0.621 0.941 0.588 CB 1.205 18 residues pruned to eliminate duplicates Z: 31 15.478 1.676 0.562 0.564 0.867 0.533 CB 1.170 31 residues pruned to eliminate duplicates Z: 22 16.835 1.877 0.549 0.609 0.905 0.619 CB 1.259 22 residues pruned to eliminate duplicates Z: 25 23.123 1.888 0.669 0.624 1.000 0.750 CB 1.332 25 residues pruned to eliminate duplicates Z: 34 19.624 1.700 0.570 0.614 0.909 0.606 CB 1.264 32 residues pruned to eliminate duplicates Z: 16 21.621 1.773 0.733 0.888 0.933 0.867 CB 1.402 16 residues pruned to eliminate duplicates Z: 26 21.430 1.845 0.603 0.636 0.960 0.640 CB 1.328 26 residues pruned to eliminate duplicates Z: 18 19.435 1.828 0.584 0.774 0.941 0.588 CB 1.357 18 residues pruned to eliminate duplicates Z: 7 2.889 1.420 0.279 0.371 1.000 0.667 O 0.746 Z: 6 2.459 1.374 0.438 0.222 0.800 0.200 O 0.963 6 residues pruned to eliminate duplicates Z: 9 10.658 1.776 0.865 0.515 1.000 0.875 CB 1.121 9 residues pruned to eliminate duplicates Z: 26 10.257 1.760 0.539 0.628 0.880 0.800 CB 0.763 26 residues pruned to eliminate duplicates Z: 14 7.620 1.720 0.704 0.563 0.769 0.538 CB 0.881 14 residues pruned to eliminate duplicates Z: 7 7.667 1.759 0.797 0.574 0.833 0.833 CB 1.107 7 residues pruned to eliminate duplicates Z: 19 15.881 1.909 0.227 0.802 1.000 0.833 CB 1.227 18 residues pruned to eliminate duplicates Z: 17 23.402 1.954 0.623 0.910 1.000 0.875 CB 1.309 17 residues pruned to eliminate duplicates Z: 16 22.568 1.993 0.527 0.921 1.000 0.933 CB 1.347 16 residues pruned to eliminate duplicates Z: 18 18.113 1.970 0.420 0.792 1.000 0.824 CB 1.216 18 residues pruned to eliminate duplicates Z: 16 20.055 2.013 0.329 0.815 1.000 0.667 N 1.471 16 residues pruned to eliminate duplicates Z: 15 18.916 2.026 0.395 0.879 0.929 0.714 CB 1.396 15 residues pruned to eliminate duplicates Z: 17 18.055 1.906 0.463 0.882 1.000 0.812 CB 1.172 17 residues pruned to eliminate duplicates Z: 16 16.139 1.998 0.431 0.753 1.000 0.733 CB 1.163 16 residues pruned to eliminate duplicates Z: 18 21.684 1.971 0.747 0.785 1.000 0.824 CB 1.189 19 residues pruned to eliminate duplicates Z: 17 21.407 1.899 0.743 0.891 1.000 0.875 CB 1.163 16 residues pruned to eliminate duplicates Z: 18 22.569 1.806 0.704 0.915 1.000 0.765 CB 1.257 18 residues pruned to eliminate duplicates Z: 15 22.740 2.022 0.841 0.780 1.000 0.714 CB 1.275 14 residues pruned to eliminate duplicates Z: 17 17.284 1.872 0.649 0.803 0.812 0.625 CB 1.323 17 residues pruned to eliminate duplicates Z: 18 18.925 1.946 0.661 0.785 0.941 0.765 CB 1.174 18 residues pruned to eliminate duplicates Z: 15 19.000 1.979 0.766 0.752 1.000 0.714 CB 1.161 15 residues pruned to eliminate duplicates Z: 14 19.299 1.911 0.641 0.870 1.000 0.769 CB 1.246 14 residues pruned to eliminate duplicates Z: 8 2.475 1.504 -0.065 0.208 0.857 0.286 N 1.097 Z: 8 6.825 1.720 0.127 0.906 1.000 0.857 CB 0.946 28 residues pruned to eliminate duplicates Z: 7 6.804 1.669 0.430 0.818 1.000 0.500 CB 0.883 7 residues pruned to eliminate duplicates Z: 7 4.715 1.585 0.168 0.562 0.833 0.500 CB 1.175 7 residues pruned to eliminate duplicates Z: 17 6.896 1.666 0.388 0.298 0.688 0.188 N 1.359 17 residues pruned to eliminate duplicates Z: 14 11.106 1.809 0.477 0.447 0.923 0.692 CB 1.320 14 residues pruned to eliminate duplicates Z: 15 11.412 1.796 0.518 0.459 0.929 0.429 CB 1.256 15 residues pruned to eliminate duplicates Z: 15 11.022 1.725 0.573 0.440 0.929 0.286 CB 1.243 15 residues pruned to eliminate duplicates Z: 11 8.858 1.755 0.574 0.254 1.000 0.500 N 1.345 11 residues pruned to eliminate duplicates Z: 6 8.707 1.492 1.154 0.635 1.000 0.600 CB 1.067 6 residues pruned to eliminate duplicates Z: 11 10.248 1.805 0.801 0.376 0.800 0.500 N 1.422 11 residues pruned to eliminate duplicates Z: 13 9.228 1.696 0.762 0.316 0.833 0.417 CB 1.310 13 residues pruned to eliminate duplicates Z: 14 13.700 1.803 0.785 0.720 0.923 0.615 CB 1.048 14 residues pruned to eliminate duplicates Z: 9 7.571 1.726 0.547 0.472 0.875 0.375 CB 1.180 9 residues pruned to eliminate duplicates Z: 14 17.790 2.025 0.669 0.507 1.000 0.538 CB 1.450 14 residues pruned to eliminate duplicates Z: 11 13.293 2.028 0.690 0.552 0.900 0.500 CB 1.295 11 residues pruned to eliminate duplicates Z: 13 8.334 1.809 0.462 0.404 0.750 0.250 N 1.341 13 residues pruned to eliminate duplicates Z: 15 12.402 1.810 0.640 0.526 0.857 0.500 CB 1.269 15 residues pruned to eliminate duplicates Z: 15 12.517 1.877 0.642 0.518 0.929 0.714 CB 1.148 15 residues pruned to eliminate duplicates Z: 25 14.307 1.823 0.686 0.491 0.750 0.500 CB 1.279 25 residues pruned to eliminate duplicates Z: 18 8.412 1.836 0.431 0.388 0.706 0.412 CB 1.239 18 residues pruned to eliminate duplicates Z: 16 15.537 1.915 0.808 0.435 0.933 0.400 CB 1.328 16 residues pruned to eliminate duplicates Z: 14 15.342 1.956 0.743 0.492 0.923 0.462 CB 1.362 14 residues pruned to eliminate duplicates Z: 18 12.822 1.825 0.515 0.464 0.824 0.412 CB 1.416 18 residues pruned to eliminate duplicates Z: 8 4.573 1.814 0.398 0.258 0.714 0.286 CB 1.260 8 residues pruned to eliminate duplicates Z: 10 4.411 1.813 0.498 0.406 0.667 0.333 CB 0.896 8 residues pruned to eliminate duplicates Z: 9 11.715 1.881 0.986 0.806 1.000 0.875 CB 0.849 15 residues pruned to eliminate duplicates Z: 8 7.596 1.901 0.641 0.790 0.857 0.714 CB 0.833 8 residues pruned to eliminate duplicates Z: 12 10.249 1.843 0.679 0.742 0.909 0.727 CB 0.885 10 residues pruned to eliminate duplicates Z: 8 7.354 1.936 0.771 0.723 0.857 0.857 CB 0.774 8 residues pruned to eliminate duplicates Z: 10 5.713 1.871 0.520 0.543 0.778 0.667 CB 0.825 10 residues pruned to eliminate duplicates Z: 33 23.455 1.976 0.549 0.623 0.875 0.625 CB 1.379 34 residues pruned to eliminate duplicates Z: 7 4.074 1.937 0.373 0.596 0.500 0.333 CB 1.140 7 residues pruned to eliminate duplicates Z: 23 24.162 2.114 0.527 0.674 0.864 0.773 CB 1.574 23 residues pruned to eliminate duplicates Z: 20 26.667 2.130 0.522 0.753 0.895 0.895 CB 1.683 20 residues pruned to eliminate duplicates Z: 22 25.301 2.071 0.782 0.688 0.905 0.762 CB 1.392 22 residues pruned to eliminate duplicates Z: 27 20.421 2.014 0.623 0.570 0.808 0.692 CB 1.418 27 residues pruned to eliminate duplicates Z: 21 27.884 2.119 0.720 0.719 0.900 0.650 CB 1.560 21 residues pruned to eliminate duplicates Z: 23 28.805 2.091 0.731 0.674 0.909 0.727 CB 1.590 23 residues pruned to eliminate duplicates Z: 23 33.523 2.098 0.903 0.689 0.909 0.773 CB 1.656 36 residues pruned to eliminate duplicates Z: 15 25.457 1.971 0.654 0.852 1.000 0.786 N 1.544 15 residues pruned to eliminate duplicates Z: 21 30.906 2.116 0.851 0.727 0.900 0.750 CB 1.598 21 residues pruned to eliminate duplicates Z: 22 31.596 2.117 0.855 0.749 0.905 0.762 CB 1.554 22 residues pruned to eliminate duplicates Z: 25 31.222 2.042 0.846 0.656 0.958 0.792 CB 1.526 23 residues pruned to eliminate duplicates Z: 15 32.505 2.047 0.744 0.919 1.000 0.714 CB 1.715 15 residues pruned to eliminate duplicates Z: 23 29.395 2.078 0.680 0.670 0.955 0.773 CB 1.608 23 residues pruned to eliminate duplicates Z: 22 34.091 2.103 0.869 0.762 0.952 0.857 CB 1.574 22 residues pruned to eliminate duplicates Z: 26 25.369 2.001 0.864 0.633 0.840 0.720 CB 1.429 26 residues pruned to eliminate duplicates Z: 24 26.682 2.065 0.786 0.670 0.870 0.826 CB 1.483 24 residues pruned to eliminate duplicates Z: 13 8.597 1.841 0.426 0.449 0.750 0.500 N 1.328 Z: 6 8.194 1.651 0.733 0.727 1.000 0.800 N 1.043 6 residues pruned to eliminate duplicates Z: 9 5.038 1.846 0.140 0.496 0.875 0.250 CB 0.971 9 residues pruned to eliminate duplicates Z: 8 6.851 1.912 0.508 0.371 1.000 0.429 CB 1.031 16 residues pruned to eliminate duplicates Z: 13 10.834 1.780 0.641 0.641 0.750 0.167 CB 1.251 13 residues pruned to eliminate duplicates Z: 15 11.442 1.776 0.888 0.497 0.714 0.214 N 1.280 15 residues pruned to eliminate duplicates Z: 17 16.687 1.827 0.838 0.771 0.875 0.500 CB 1.117 17 residues pruned to eliminate duplicates Z: 17 12.135 1.785 0.653 0.723 0.812 0.375 CB 1.035 17 residues pruned to eliminate duplicates Z: 10 10.248 1.874 1.048 0.677 0.778 0.444 CB 0.973 Z: 12 9.802 1.904 0.673 0.769 0.909 0.636 CB 0.805 22 residues pruned to eliminate duplicates Z: 15 14.584 1.908 0.853 0.489 0.929 0.643 CB 1.201 15 residues pruned to eliminate duplicates Z: 11 6.507 1.821 0.816 0.313 0.600 0.300 CB 1.275 11 residues pruned to eliminate duplicates Z: 12 11.033 1.931 0.315 0.616 0.818 0.545 CB 1.435 16 residues pruned to eliminate duplicates Z: 13 12.867 1.854 0.841 0.794 0.750 0.583 CB 1.121 13 residues pruned to eliminate duplicates Z: 13 7.134 1.982 0.517 0.251 0.750 0.500 CB 1.216 13 residues pruned to eliminate duplicates Z: 12 21.326 2.144 0.520 0.814 1.000 0.818 CB 1.501 12 residues pruned to eliminate duplicates Z: 7 7.159 1.854 0.407 0.534 0.833 0.833 N 1.300 7 residues pruned to eliminate duplicates Z: 17 16.388 1.953 0.473 0.778 0.875 0.625 CB 1.273 17 residues pruned to eliminate duplicates Z: 22 12.409 1.783 0.441 0.534 0.810 0.429 CB 1.259 22 residues pruned to eliminate duplicates Z: 11 17.466 1.951 0.640 0.793 1.000 0.800 CB 1.335 11 residues pruned to eliminate duplicates Z: 12 15.867 2.024 0.724 0.731 0.909 0.727 CB 1.226 12 residues pruned to eliminate duplicates Z: 14 12.756 1.949 0.708 0.689 0.769 0.692 CB 1.162 14 residues pruned to eliminate duplicates Z: 19 22.491 1.964 0.673 0.821 0.889 0.778 CB 1.374 19 residues pruned to eliminate duplicates Z: 20 17.498 1.907 0.412 0.753 0.947 0.789 CB 1.255 20 residues pruned to eliminate duplicates Z: 18 24.161 1.988 0.705 0.884 0.941 0.765 CB 1.326 18 residues pruned to eliminate duplicates Z: 19 18.090 1.995 0.480 0.819 0.889 0.778 CB 1.231 19 residues pruned to eliminate duplicates Z: 17 23.189 1.977 0.807 0.869 0.938 0.688 CB 1.264 17 residues pruned to eliminate duplicates Z: 19 23.795 2.002 0.789 0.829 0.944 0.889 CB 1.247 19 residues pruned to eliminate duplicates Z: 18 22.323 1.995 0.693 0.864 0.941 0.765 CB 1.249 18 residues pruned to eliminate duplicates Z: 17 19.947 1.991 0.539 0.841 0.938 0.688 CB 1.294 17 residues pruned to eliminate duplicates Z: 18 23.526 1.991 0.669 0.856 0.941 0.706 CB 1.345 18 residues pruned to eliminate duplicates Z: 18 22.833 2.002 0.691 0.859 0.941 0.882 CB 1.279 18 residues pruned to eliminate duplicates Z: 25 16.994 1.765 0.741 0.680 0.875 0.458 CB 1.093 25 residues pruned to eliminate duplicates Z: 34 17.427 1.858 0.739 0.625 0.848 0.667 CB 0.983 50 residues pruned to eliminate duplicates Z: 6 4.977 1.923 0.746 0.644 1.000 0.800 CB 0.579 6 residues pruned to eliminate duplicates Z: 12 8.150 1.706 0.851 0.463 0.909 0.636 CB 0.889 12 residues pruned to eliminate duplicates Z: 13 7.499 1.836 0.612 0.523 1.000 0.583 CB 0.715 13 residues pruned to eliminate duplicates Z: 7 7.271 1.774 0.431 0.677 1.000 1.000 CB 0.993 6 residues pruned to eliminate duplicates Z: 8 10.390 1.707 0.670 0.829 0.857 0.714 CB 1.210 8 residues pruned to eliminate duplicates Z: 15 9.487 1.811 0.732 0.550 0.929 0.714 CB 0.829 15 residues pruned to eliminate duplicates Z: 16 11.712 1.804 0.582 0.630 1.000 0.867 CB 0.937 16 residues pruned to eliminate duplicates Z: 17 10.959 1.739 0.775 0.580 0.938 0.562 CB 0.877 17 residues pruned to eliminate duplicates Z: 13 7.721 1.642 0.841 0.359 1.000 0.583 CB 0.858 13 residues pruned to eliminate duplicates Z: 22 12.991 1.832 0.391 0.584 0.857 0.429 CB 1.197 36 residues pruned to eliminate duplicates Z: 13 13.853 1.889 0.422 0.802 1.000 0.833 CB 1.143 Z: 11 10.488 1.990 0.261 0.815 0.900 0.700 CB 1.116 11 residues pruned to eliminate duplicates Z: 14 13.550 1.873 0.400 0.755 0.923 0.692 CB 1.237 14 residues pruned to eliminate duplicates Z: 11 13.003 1.971 0.319 0.797 1.000 0.700 CB 1.219 11 residues pruned to eliminate duplicates Z: 11 17.271 1.941 0.581 0.790 1.000 0.800 CB 1.380 10 residues pruned to eliminate duplicates Z: 8 12.387 1.936 1.036 0.772 0.857 0.714 CB 1.090 8 residues pruned to eliminate duplicates Z: 10 12.965 1.931 0.732 0.703 0.889 0.667 N 1.208 11 residues pruned to eliminate duplicates Z: 7 4.777 1.684 0.645 0.270 0.833 0.333 CB 1.097 Z: 7 5.893 1.597 0.517 0.325 1.000 0.500 CB 1.204 11 residues pruned to eliminate duplicates Z: 7 5.646 1.336 1.025 0.642 0.833 0.500 N 0.896 7 residues pruned to eliminate duplicates Z: 8 7.710 1.630 0.813 0.446 0.857 0.429 CB 1.216 8 residues pruned to eliminate duplicates Z: 9 9.664 1.624 0.697 0.576 0.875 0.500 O 1.317 9 residues pruned to eliminate duplicates Z: 9 9.358 1.623 0.468 0.638 1.000 0.625 N 1.221 9 residues pruned to eliminate duplicates Z: 7 6.058 1.327 1.033 0.713 0.833 0.500 O 0.907 7 residues pruned to eliminate duplicates Z: 10 7.892 1.565 0.366 0.449 1.000 0.556 CB 1.296 10 residues pruned to eliminate duplicates 6 1.641 1.731 0.416 0.230 0.600 0.400 CB 0.684 ? Z: 6 5.627 1.802 0.230 0.476 1.000 0.600 CB 1.163 Z: 6 6.337 1.780 0.474 0.565 0.800 0.800 CA 1.268 6 residues pruned to eliminate duplicates Z: 6 4.255 1.465 0.450 0.376 1.000 0.800 CA 1.022 Z: 15 16.924 1.824 0.537 0.746 1.000 0.786 CB 1.295 21 residues pruned to eliminate duplicates Z: 9 4.756 1.671 0.156 0.676 0.875 0.750 CB 0.846 Z: 7 5.912 1.740 0.586 0.883 1.000 1.000 CB 0.632 9 residues pruned to eliminate duplicates Z: 6 3.686 1.578 1.031 0.814 0.800 0.600 CB 0.489 6 residues pruned to eliminate duplicates Z: 9 4.564 1.746 0.416 0.749 0.875 0.625 CB 0.597 8 residues pruned to eliminate duplicates Z: 22 18.800 1.865 0.435 0.705 0.952 0.476 CB 1.336 22 residues pruned to eliminate duplicates Z: 15 11.084 1.879 0.472 0.405 0.929 0.357 CB 1.274 15 residues pruned to eliminate duplicates Z: 14 11.738 1.887 0.374 0.500 0.846 0.385 CB 1.483 14 residues pruned to eliminate duplicates Z: 16 15.639 1.933 0.379 0.683 0.933 0.600 CB 1.372 16 residues pruned to eliminate duplicates Z: 20 15.220 1.758 0.632 0.556 0.947 0.579 CB 1.217 20 residues pruned to eliminate duplicates Z: 15 9.309 1.709 0.512 0.434 0.857 0.357 CB 1.202 15 residues pruned to eliminate duplicates Z: 19 12.561 1.869 0.370 0.585 0.833 0.556 CB 1.279 19 residues pruned to eliminate duplicates Z: 22 13.702 1.936 0.297 0.568 0.857 0.429 CB 1.301 22 residues pruned to eliminate duplicates Z: 15 15.635 1.952 0.502 0.701 0.857 0.500 CB 1.385 15 residues pruned to eliminate duplicates Z: 29 14.325 1.794 0.413 0.482 0.893 0.536 CB 1.218 29 residues pruned to eliminate duplicates Z: 31 20.826 1.930 0.506 0.567 0.933 0.667 CB 1.313 31 residues pruned to eliminate duplicates Z: 15 21.361 1.965 0.489 0.920 0.929 0.786 CB 1.481 15 residues pruned to eliminate duplicates Z: 28 19.532 1.907 0.464 0.584 0.889 0.556 CB 1.397 28 residues pruned to eliminate duplicates Z: 27 23.252 1.940 0.414 0.702 1.000 0.808 CB 1.383 26 residues pruned to eliminate duplicates Z: 19 21.665 1.755 0.540 0.930 1.000 0.889 CB 1.322 19 residues pruned to eliminate duplicates Z: 26 18.058 1.861 0.504 0.588 0.920 0.680 CB 1.289 26 residues pruned to eliminate duplicates Z: 29 21.426 1.958 0.402 0.655 0.929 0.607 CB 1.374 29 residues pruned to eliminate duplicates Z: 18 19.634 1.765 0.548 0.843 1.000 0.588 CB 1.298 18 residues pruned to eliminate duplicates Z: 29 20.614 1.922 0.438 0.617 0.929 0.607 CB 1.359 29 residues pruned to eliminate duplicates Z: 22 19.442 1.887 0.532 0.721 0.952 0.810 CB 1.262 22 residues pruned to eliminate duplicates Z: 32 18.188 1.841 0.626 0.612 0.871 0.581 CB 1.127 32 residues pruned to eliminate duplicates Z: 9 8.959 1.974 0.562 0.402 0.750 0.500 CB 1.518 9 residues pruned to eliminate duplicates Z: 30 19.002 1.865 0.562 0.639 0.862 0.552 CB 1.233 30 residues pruned to eliminate duplicates Z: 21 19.046 1.926 0.642 0.677 0.850 0.600 CB 1.346 21 residues pruned to eliminate duplicates Z: 11 8.446 1.786 0.578 0.399 0.800 0.600 N 1.318 11 residues pruned to eliminate duplicates Z: 10 6.557 1.833 0.299 0.286 0.889 0.333 CB 1.313 10 residues pruned to eliminate duplicates Z: 17 13.509 2.002 0.584 0.526 0.812 0.625 CB 1.278 21 residues pruned to eliminate duplicates Z: 6 4.246 1.912 0.589 0.468 1.000 0.800 CB 0.646 6 residues pruned to eliminate duplicates Z: 9 8.422 1.935 0.522 0.513 0.875 0.750 CB 1.141 9 residues pruned to eliminate duplicates Z: 16 16.204 2.029 0.461 0.585 1.000 0.733 CB 1.300 16 residues pruned to eliminate duplicates Z: 17 16.723 2.038 0.627 0.649 0.875 0.875 CB 1.254 17 residues pruned to eliminate duplicates Z: 15 14.856 2.080 0.333 0.588 1.000 0.857 CB 1.316 15 residues pruned to eliminate duplicates Z: 15 16.348 2.055 0.310 0.572 1.000 0.786 CB 1.513 15 residues pruned to eliminate duplicates Z: 16 17.979 2.021 0.648 0.674 1.000 0.733 CB 1.187 16 residues pruned to eliminate duplicates Z: 24 18.169 1.902 0.614 0.528 0.913 0.652 CB 1.315 24 residues pruned to eliminate duplicates Z: 21 16.564 1.937 0.630 0.558 0.900 0.600 CB 1.232 21 residues pruned to eliminate duplicates Z: 33 20.526 1.912 0.795 0.676 0.906 0.562 CB 0.992 33 residues pruned to eliminate duplicates Z: 15 18.984 1.876 0.849 0.772 1.000 0.643 CB 1.151 13 residues pruned to eliminate duplicates Z: 14 25.044 1.907 1.087 0.825 0.923 0.692 CB 1.427 14 residues pruned to eliminate duplicates Z: 16 15.944 1.931 0.771 0.561 0.867 0.400 CB 1.310 16 residues pruned to eliminate duplicates Z: 23 19.672 1.904 0.775 0.578 0.864 0.636 CB 1.333 23 residues pruned to eliminate duplicates Z: 20 20.829 1.931 0.968 0.649 0.895 0.684 CB 1.224 21 residues pruned to eliminate duplicates Z: 13 26.767 1.960 0.935 0.860 1.000 0.833 CB 1.498 14 residues pruned to eliminate duplicates Z: 14 25.152 1.862 1.048 0.899 1.000 0.769 CB 1.308 14 residues pruned to eliminate duplicates Z: 9 9.298 1.866 0.654 0.624 0.750 0.500 CB 1.263 9 residues pruned to eliminate duplicates Z: 9 8.994 1.864 0.637 0.489 0.875 0.625 CB 1.204 9 residues pruned to eliminate duplicates Z: 11 8.851 1.748 0.452 0.381 0.800 0.400 O 1.565 11 residues pruned to eliminate duplicates Z: 10 12.903 1.907 0.545 0.555 0.889 0.444 CB 1.556 10 residues pruned to eliminate duplicates Z: 8 10.092 1.831 0.337 0.603 1.000 0.429 CA 1.412 8 residues pruned to eliminate duplicates Z: 14 10.247 1.661 0.882 0.683 0.846 0.538 CB 0.908 14 residues pruned to eliminate duplicates Z: 18 11.901 1.856 0.642 0.593 0.882 0.529 CB 0.983 20 residues pruned to eliminate duplicates Z: 13 12.852 1.675 0.691 0.784 0.833 0.750 CB 1.224 13 residues pruned to eliminate duplicates Z: 16 11.067 1.880 0.700 0.554 0.800 0.467 CB 1.061 16 residues pruned to eliminate duplicates Z: 17 8.996 1.875 0.530 0.532 0.812 0.312 CB 0.935 17 residues pruned to eliminate duplicates Z: 19 13.365 1.786 0.495 0.531 0.833 0.500 CB 1.373 17 residues pruned to eliminate duplicates Z: 6 4.247 1.424 0.465 0.283 1.000 0.200 CB 1.163 Z: 6 2.120 1.458 0.261 0.183 0.800 0.400 CB 0.944 Z: 11 7.254 1.551 0.494 0.717 0.900 0.800 CB 0.904 10 residues pruned to eliminate duplicates Z: 9 10.402 1.584 0.621 0.758 1.000 0.625 N 1.139 8 residues pruned to eliminate duplicates Z: 9 7.705 1.492 0.821 0.779 0.875 0.375 N 0.896 9 residues pruned to eliminate duplicates Z: 12 4.336 1.701 0.690 0.320 0.727 0.273 CB 0.763 18 residues pruned to eliminate duplicates Z: 8 9.300 1.687 0.431 0.833 1.000 0.857 CB 1.092 8 residues pruned to eliminate duplicates Z: 13 7.891 1.681 0.654 0.486 0.917 0.417 CB 0.907 7 residues pruned to eliminate duplicates Z: 10 6.159 1.608 0.489 0.781 0.667 0.222 CB 1.004 10 residues pruned to eliminate duplicates Z: 10 5.040 1.557 0.447 0.428 0.778 0.222 N 1.034 10 residues pruned to eliminate duplicates Z: 8 7.171 1.535 0.516 0.640 1.000 0.429 N 1.022 8 residues pruned to eliminate duplicates Z: 9 4.664 1.504 0.578 0.681 0.625 0.250 N 0.942 9 residues pruned to eliminate duplicates Z: 16 14.290 1.787 0.682 0.544 0.867 0.467 CB 1.356 16 residues pruned to eliminate duplicates Z: 20 11.730 1.694 0.458 0.550 0.895 0.316 CB 1.160 18 residues pruned to eliminate duplicates Z: 14 15.650 1.536 0.760 0.865 1.000 0.846 CB 1.176 15 residues pruned to eliminate duplicates Z: 13 14.257 1.708 0.454 0.694 1.000 0.583 CB 1.388 13 residues pruned to eliminate duplicates Z: 20 14.872 1.708 0.514 0.588 0.895 0.632 CB 1.355 19 residues pruned to eliminate duplicates Z: 6 2.889 1.598 0.202 0.291 0.800 0.800 O 1.063 6 residues pruned to eliminate duplicates Z: 21 11.406 1.779 0.520 0.476 0.850 0.350 CB 1.137 16 residues pruned to eliminate duplicates Z: 7 8.003 1.598 0.344 0.625 1.000 0.333 O 1.352 10 residues pruned to eliminate duplicates Z: 16 7.413 1.597 0.709 0.578 0.867 0.533 CB 0.751 8 residues pruned to eliminate duplicates Z: 6 7.998 1.577 1.059 0.735 1.000 0.400 CB 0.892 Z: 8 2.729 1.580 0.136 0.355 0.714 0.714 CB 0.941 9 residues pruned to eliminate duplicates Z: 7 2.441 1.338 0.398 0.506 1.000 0.333 CB 0.530 Z: 6 4.126 1.629 0.646 0.172 0.800 0.200 CB 1.280 Z: 8 6.253 1.604 0.392 0.445 1.000 0.429 CA 1.120 Z: 6 2.481 1.524 0.321 0.268 1.000 0.600 N 0.718 6 residues pruned to eliminate duplicates Z: 10 4.328 2.034 0.564 0.063 0.778 0.333 CB 1.036 14 residues pruned to eliminate duplicates Z: 9 4.780 1.611 0.352 0.334 0.875 0.375 CB 1.063 9 residues pruned to eliminate duplicates Z: 9 3.769 2.008 0.096 0.105 0.750 0.125 CB 1.334 9 residues pruned to eliminate duplicates Z: 11 4.182 2.009 0.309 0.084 0.600 0.400 CB 1.434 11 residues pruned to eliminate duplicates Z: 16 8.584 1.971 0.423 0.330 0.867 0.600 CB 1.099 16 residues pruned to eliminate duplicates Z: 21 8.333 1.929 0.157 0.267 0.950 0.500 CB 1.146 21 residues pruned to eliminate duplicates Z: 15 7.850 1.944 0.366 0.269 0.786 0.429 CB 1.308 15 residues pruned to eliminate duplicates Z: 26 13.004 1.948 0.433 0.293 0.880 0.480 CB 1.335 26 residues pruned to eliminate duplicates Z: 25 11.629 1.997 0.484 0.281 0.750 0.458 CB 1.367 25 residues pruned to eliminate duplicates Z: 17 6.143 2.006 0.133 0.233 0.875 0.250 CB 1.053 17 residues pruned to eliminate duplicates Z: 22 22.349 2.087 0.526 0.550 0.952 0.714 CB 1.531 22 residues pruned to eliminate duplicates Z: 15 6.388 1.930 0.368 0.210 0.857 0.571 CB 1.062 15 residues pruned to eliminate duplicates Z: 31 18.138 1.988 0.365 0.457 0.967 0.567 CB 1.319 31 residues pruned to eliminate duplicates Z: 33 20.512 2.027 0.482 0.418 0.938 0.562 CB 1.403 33 residues pruned to eliminate duplicates Z: 25 19.233 2.047 0.531 0.521 0.875 0.542 CB 1.402 25 residues pruned to eliminate duplicates Z: 29 13.514 1.981 0.335 0.371 0.893 0.536 CB 1.241 29 residues pruned to eliminate duplicates Z: 32 18.376 2.029 0.350 0.450 0.871 0.419 CB 1.456 32 residues pruned to eliminate duplicates Z: 25 21.899 2.084 0.428 0.505 0.958 0.542 CB 1.559 25 residues pruned to eliminate duplicates Z: 29 19.506 2.074 0.427 0.446 0.857 0.536 CB 1.536 29 residues pruned to eliminate duplicates Z: 24 24.556 2.092 0.535 0.549 0.957 0.609 CB 1.588 24 residues pruned to eliminate duplicates Z: 28 23.887 2.058 0.436 0.538 0.963 0.778 CB 1.557 28 residues pruned to eliminate duplicates Z: 29 20.404 2.079 0.523 0.466 0.857 0.679 CB 1.470 29 residues pruned to eliminate duplicates Z: 33 19.505 2.045 0.399 0.450 0.875 0.562 CB 1.451 33 residues pruned to eliminate duplicates Z: 31 19.978 2.052 0.371 0.449 0.867 0.567 CB 1.576 31 residues pruned to eliminate duplicates Z: 29 23.835 2.017 0.563 0.534 0.893 0.607 CB 1.548 29 residues pruned to eliminate duplicates Z: 29 23.251 2.002 0.636 0.532 0.893 0.607 CB 1.455 29 residues pruned to eliminate duplicates Z: 33 20.916 2.058 0.324 0.458 0.938 0.656 CB 1.511 28 residues pruned to eliminate duplicates Z: 13 13.863 1.591 0.716 0.812 1.000 0.667 CB 1.118 11 residues pruned to eliminate duplicates Z: 13 12.104 1.593 0.451 0.815 1.000 0.667 CB 1.149 13 residues pruned to eliminate duplicates Z: 15 12.395 1.652 0.500 0.862 1.000 0.929 CB 0.981 15 residues pruned to eliminate duplicates Z: 6 4.710 1.540 0.460 0.417 1.000 0.600 CB 1.022 6 residues pruned to eliminate duplicates Z: 12 9.957 1.631 0.770 0.705 0.909 0.818 CB 0.950 12 residues pruned to eliminate duplicates Z: 12 9.299 1.702 0.619 0.703 0.909 0.727 CB 0.930 12 residues pruned to eliminate duplicates Z: 14 9.097 1.657 0.616 0.636 0.846 0.538 CB 0.980 14 residues pruned to eliminate duplicates Z: 14 7.042 1.577 0.663 0.533 0.846 0.615 CB 0.852 14 residues pruned to eliminate duplicates Z: 14 7.786 1.643 0.531 0.625 0.769 0.538 CB 0.992 14 residues pruned to eliminate duplicates Z: 15 13.457 1.660 0.734 0.836 0.929 0.714 CB 1.008 15 residues pruned to eliminate duplicates Z: 16 15.311 1.658 0.904 0.822 0.933 0.867 CB 1.015 14 residues pruned to eliminate duplicates Z: 14 14.524 1.715 0.967 0.921 1.000 0.846 CB 0.840 14 residues pruned to eliminate duplicates Z: 15 14.539 1.749 0.738 0.826 0.929 0.714 CB 1.038 15 residues pruned to eliminate duplicates Z: 15 12.547 1.678 0.793 0.754 0.929 0.714 CB 0.958 15 residues pruned to eliminate duplicates Z: 15 14.713 1.654 0.722 0.824 1.000 0.714 CB 1.043 15 residues pruned to eliminate duplicates Z: 11 6.682 1.692 0.544 0.255 0.800 0.500 O 1.339 12 residues pruned to eliminate duplicates Z: 6 2.037 1.500 0.207 0.124 0.800 0.400 CB 1.007 Z: 8 3.517 1.537 0.654 0.340 0.571 0.143 CB 1.089 8 residues pruned to eliminate duplicates Z: 13 7.817 1.700 0.723 0.505 0.750 0.500 CB 1.022 13 residues pruned to eliminate duplicates Z: 13 10.210 1.854 0.630 0.352 0.917 0.500 CB 1.249 13 residues pruned to eliminate duplicates Z: 10 9.751 1.748 0.645 0.435 1.000 0.444 CB 1.209 10 residues pruned to eliminate duplicates Z: 9 15.000 1.871 0.801 0.533 1.000 0.375 N 1.524 13 residues pruned to eliminate duplicates Z: 7 7.958 1.666 0.925 0.670 0.667 0.500 CB 1.300 7 residues pruned to eliminate duplicates Z: 24 14.454 1.791 0.512 0.383 0.957 0.522 CB 1.317 24 residues pruned to eliminate duplicates Z: 14 6.086 1.723 0.394 0.282 0.692 0.308 CB 1.299 14 residues pruned to eliminate duplicates Z: 8 5.901 1.888 0.132 0.406 0.857 0.286 CB 1.344 8 residues pruned to eliminate duplicates Z: 39 16.062 1.717 0.664 0.353 0.921 0.421 CB 1.161 42 residues pruned to eliminate duplicates Z: 7 6.603 1.857 0.012 0.436 1.000 0.500 N 1.533 7 residues pruned to eliminate duplicates Z: 12 5.375 1.814 0.133 0.353 0.727 0.545 CB 1.272 12 residues pruned to eliminate duplicates Z: 10 8.561 1.868 0.296 0.637 0.778 0.667 CB 1.333 10 residues pruned to eliminate duplicates Z: 17 9.854 1.699 0.478 0.469 0.750 0.500 N 1.350 17 residues pruned to eliminate duplicates Z: 29 12.792 1.790 0.673 0.349 0.821 0.429 CB 1.158 29 residues pruned to eliminate duplicates Z: 20 13.495 1.807 0.353 0.455 0.947 0.526 CB 1.400 20 residues pruned to eliminate duplicates Z: 12 11.580 1.677 0.691 0.569 1.000 0.364 N 1.152 12 residues pruned to eliminate duplicates Z: 17 10.972 1.792 0.733 0.468 0.875 0.375 CB 1.043 17 residues pruned to eliminate duplicates Z: 38 14.255 1.793 0.506 0.378 0.811 0.514 CB 1.218 43 residues pruned to eliminate duplicates Z: 14 10.162 1.688 0.446 0.639 0.923 0.615 CB 1.098 14 residues pruned to eliminate duplicates Z: 20 10.641 1.707 0.855 0.557 0.737 0.316 CB 0.990 20 residues pruned to eliminate duplicates Z: 7 4.009 1.343 0.540 0.354 0.833 0.500 O 1.112 7 residues pruned to eliminate duplicates Z: 20 16.341 1.844 0.578 0.474 0.895 0.632 CB 1.479 21 residues pruned to eliminate duplicates Z: 6 2.505 1.244 0.631 0.185 1.000 0.400 O 0.807 5 residues pruned to eliminate duplicates Z: 9 7.942 1.711 0.669 0.625 0.750 0.500 CB 1.165 6 residues pruned to eliminate duplicates Z: 7 5.537 1.682 0.236 0.646 0.833 0.667 CB 1.138 7 residues pruned to eliminate duplicates Z: 10 5.881 1.739 0.344 0.494 0.778 0.444 CB 1.084 10 residues pruned to eliminate duplicates Z: 13 7.600 1.790 0.247 0.553 0.833 0.417 CB 1.120 13 residues pruned to eliminate duplicates Z: 16 10.695 1.728 0.534 0.507 0.867 0.400 CB 1.194 17 residues pruned to eliminate duplicates Z: 6 4.000 1.889 -0.101 0.650 0.800 0.800 CB 1.145 6 residues pruned to eliminate duplicates Z: 14 9.723 1.767 0.732 0.449 0.769 0.692 CB 1.207 14 residues pruned to eliminate duplicates Z: 12 7.717 1.816 0.716 0.325 0.818 0.636 CB 1.107 12 residues pruned to eliminate duplicates Z: 17 8.595 1.787 0.557 0.370 0.750 0.438 CB 1.184 17 residues pruned to eliminate duplicates Z: 13 9.920 1.834 0.517 0.411 0.833 0.500 CB 1.355 13 residues pruned to eliminate duplicates Z: 16 8.135 1.781 0.408 0.409 0.800 0.600 CB 1.151 16 residues pruned to eliminate duplicates Z: 11 8.993 1.643 0.420 0.506 1.000 0.600 N 1.212 11 residues pruned to eliminate duplicates Z: 15 8.429 1.779 0.341 0.525 0.857 0.357 CB 1.075 15 residues pruned to eliminate duplicates Z: 7 7.913 1.494 0.593 0.657 1.000 0.667 CA 1.173 Z: 8 8.864 1.476 0.768 0.856 1.000 0.857 N 0.947 7 residues pruned to eliminate duplicates Z: 7 10.496 1.558 0.943 0.750 1.000 0.667 CA 1.132 7 residues pruned to eliminate duplicates Z: 7 11.880 1.613 0.797 0.773 1.000 0.667 CA 1.314 7 residues pruned to eliminate duplicates Z: 8 7.274 1.484 0.388 0.696 1.000 0.571 CA 1.116 8 residues pruned to eliminate duplicates Z: 8 9.759 1.678 0.894 0.531 0.857 0.571 CB 1.314 8 residues pruned to eliminate duplicates 502 residues left after pruning, divided into chains as follows: A: 16 B: 8 C: 10 D: 47 E: 7 F: 18 G: 19 H: 25 I: 24 J: 35 K: 13 L: 11 M: 25 N: 25 O: 19 P: 12 Q: 23 R: 36 S: 17 T: 55 U: 9 V: 8 W: 18 X: 22 CC for partial structure against native data = 33.97 % ------------------------------------------------------------------------------ Global autotracing cycle 6 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.598, Connect. = 0.674 for dens.mod. cycle 1 = 0.300, Contrast = 0.703, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.826, Connect. = 0.743 for dens.mod. cycle 3 = 0.300, Contrast = 0.847, Connect. = 0.746 for dens.mod. cycle 4 = 0.300, Contrast = 0.862, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.867, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.871, Connect. = 0.752 for dens.mod. cycle 7 = 0.300, Contrast = 0.871, Connect. = 0.753 for dens.mod. cycle 8 = 0.300, Contrast = 0.871, Connect. = 0.754 for dens.mod. cycle 9 = 0.300, Contrast = 0.870, Connect. = 0.755 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.90 - 4.65 - 4.04 - 3.66 - 3.39 - 3.19 - 3.02 - 2.89 - 2.78 - 2.68 0.707 0.742 0.762 0.743 0.734 0.733 0.701 0.669 0.640 0.627 0.817 0.858 0.856 0.848 0.849 0.856 0.833 0.793 0.753 0.727 N 3455 3452 3497 3485 3482 3405 3603 3357 3349 3425 TimeTaking 97.62