null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:07:51 on 15 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2f4p-1.9-parrot-noncs/2f4p-1.9-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2f4p-1.9-parrot-noncs/2f4p-1.9-parrot-noncs.ins Phases from ./2f4p-1.9-parrot-noncs/2f4p-1.9-parrot-noncs.phi Native data from ./2f4p-1.9-parrot-noncs/2f4p-1.9-parrot-noncs.hkl Listing output to ./2f4p-1.9-parrot-noncs/2f4p-1.9-parrot-noncs.lst Phases output to ./2f4p-1.9-parrot-noncs/2f4p-1.9-parrot-noncs.phs Poly-Ala trace output to ./2f4p-1.9-parrot-noncs/2f4p-1.9-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 65 Allowed origin shift code: 8 43047 Reflections read from file ./2f4p-1.9-parrot-noncs/2f4p-1.9-parrot-noncs.phi 43047 Reflections read from file ./2f4p-1.9-parrot-noncs/2f4p-1.9-parrot-noncs.hkl 43047 Unique data, highest resolution = 1.900 Angstroms Anisotropic scaling: intensities multiplied by -0.000105h^2 -0.000105k^2 +0.000032l^2 +0.000000kl +0.000000hl -0.000105hk 32 Reflections with d > 2.100 and 0 in range 2.100 > d > 1.900 added Density sharpening factor set to 0.90 Fourier grid = 128 x 128 x 50 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.756 = 0.300, Contrast = 0.297, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.323, Connect. = 0.644 for dens.mod. cycle 2 = 0.300, Contrast = 0.392, Connect. = 0.685 for dens.mod. cycle 3 = 0.300, Contrast = 0.438, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.469, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.490, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.504, Connect. = 0.735 for dens.mod. cycle 7 = 0.300, Contrast = 0.514, Connect. = 0.740 for dens.mod. cycle 8 = 0.300, Contrast = 0.521, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.526, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3227 peaks > 0.5 sigma used to seed fragment search Space for about 617 unique residues taking solvent into account 612 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 29 20.537 2.175 0.781 0.469 0.893 0.536 CB 1.158 B: 9 9.433 1.967 0.524 0.474 0.875 0.625 CB 1.306 C: 23 10.547 1.996 0.692 0.358 0.727 0.545 CB 1.067 8 residues pruned to eliminate duplicates D: 33 17.899 2.190 0.672 0.443 0.844 0.438 CB 1.086 29 residues pruned to eliminate duplicates E: 37 25.210 2.011 1.042 0.449 0.833 0.639 CB 1.294 F: 39 22.699 2.067 0.666 0.392 0.895 0.447 CB 1.340 24 residues pruned to eliminate duplicates G: 16 7.333 1.755 0.512 0.391 0.667 0.400 CB 1.201 H: 15 21.141 2.360 0.810 0.665 0.857 0.571 CB 1.324 18 residues pruned to eliminate duplicates I: 9 12.893 1.943 0.962 0.611 0.875 0.625 CA 1.230 9 residues pruned to eliminate duplicates J: 28 22.688 1.904 0.834 0.417 0.963 0.741 CB 1.417 K: 27 15.179 1.986 0.537 0.425 0.885 0.423 CB 1.192 8 residues pruned to eliminate duplicates L: 17 15.601 1.930 0.569 0.619 0.875 0.375 CB 1.316 M: 31 18.210 2.200 0.821 0.454 0.767 0.467 CB 1.134 31 residues pruned to eliminate duplicates N: 10 12.849 1.904 0.771 0.362 1.000 0.667 CB 1.473 O: 30 12.603 1.752 0.537 0.317 0.897 0.517 CB 1.187 P: 22 14.173 2.006 1.016 0.436 0.810 0.571 CB 1.009 Q: 9 11.349 1.710 0.850 0.517 0.875 0.750 N 1.424 9 residues pruned to eliminate duplicates R: 6 3.938 1.629 0.975 0.305 0.600 0.400 CB 1.134 6 residues pruned to eliminate duplicates S: 12 8.707 1.942 0.929 0.248 0.727 0.364 CB 1.288 12 residues pruned to eliminate duplicates T: 18 18.883 1.913 0.943 0.500 1.000 0.588 CB 1.233 U: 25 14.148 1.846 0.461 0.500 0.917 0.458 CB 1.168 6 residues pruned to eliminate duplicates V: 29 18.870 2.095 0.819 0.427 0.821 0.571 CB 1.229 29 residues pruned to eliminate duplicates W: 26 20.812 2.057 0.749 0.492 0.920 0.520 CB 1.268 17 residues pruned to eliminate duplicates X: 10 5.098 1.760 0.328 0.202 0.889 0.333 CB 1.165 10 residues pruned to eliminate duplicates Y: 16 12.288 2.125 0.921 0.414 0.733 0.533 CB 1.160 15 residues pruned to eliminate duplicates Z: 26 14.486 2.155 0.503 0.490 0.800 0.520 CB 1.129 26 residues pruned to eliminate duplicates Z: 11 6.083 1.674 0.653 0.485 0.800 0.600 CA 0.883 11 residues pruned to eliminate duplicates Z: 11 16.669 1.794 1.518 0.501 0.900 0.500 CA 1.294 10 residues pruned to eliminate duplicates Z: 7 8.397 1.792 0.776 0.476 0.833 0.500 CA 1.325 7 residues pruned to eliminate duplicates Z: 17 14.781 1.918 0.708 0.490 0.938 0.500 CB 1.215 17 residues pruned to eliminate duplicates Z: 20 12.789 1.801 0.673 0.500 0.842 0.474 CB 1.156 20 residues pruned to eliminate duplicates Z: 7 4.938 1.752 0.220 0.379 0.833 0.667 CA 1.288 7 residues pruned to eliminate duplicates Z: 9 17.336 1.941 0.914 0.494 1.000 0.625 CB 1.659 11 residues pruned to eliminate duplicates Z: 22 19.336 2.003 1.105 0.398 0.905 0.619 CB 1.232 22 residues pruned to eliminate duplicates Z: 32 18.437 1.897 0.582 0.492 0.871 0.419 CB 1.277 36 residues pruned to eliminate duplicates Z: 16 16.247 2.012 0.497 0.626 0.933 0.467 CB 1.325 16 residues pruned to eliminate duplicates Z: 16 11.026 1.785 0.596 0.537 0.867 0.600 CB 1.113 16 residues pruned to eliminate duplicates Z: 14 9.824 1.942 0.514 0.284 0.846 0.538 CB 1.398 15 residues pruned to eliminate duplicates Z: 8 13.946 1.829 0.966 0.493 1.000 0.571 C 1.476 8 residues pruned to eliminate duplicates Z: 10 11.406 1.888 0.866 0.415 0.889 0.556 CB 1.327 10 residues pruned to eliminate duplicates Z: 19 13.457 2.005 0.900 0.451 0.889 0.611 CB 0.985 19 residues pruned to eliminate duplicates Z: 7 5.669 1.679 1.028 0.404 0.833 0.500 CA 0.902 7 residues pruned to eliminate duplicates Z: 26 12.745 1.820 0.563 0.347 0.800 0.560 CB 1.322 18 residues pruned to eliminate duplicates Z: 13 13.378 1.911 0.605 0.585 0.750 0.750 N 1.548 12 residues pruned to eliminate duplicates Z: 6 8.914 1.950 0.636 0.648 1.000 0.800 CB 1.088 Z: 26 17.334 2.197 0.564 0.504 0.920 0.560 CB 1.092 26 residues pruned to eliminate duplicates Z: 12 14.451 2.073 0.876 0.511 0.909 0.636 CB 1.220 12 residues pruned to eliminate duplicates Z: 18 18.281 1.988 0.925 0.481 0.882 0.647 CB 1.338 18 residues pruned to eliminate duplicates Z: 28 16.652 2.190 0.759 0.365 0.815 0.370 CB 1.181 28 residues pruned to eliminate duplicates Z: 6 10.313 1.795 0.579 0.671 1.000 0.800 C 1.390 6 residues pruned to eliminate duplicates Z: 14 11.823 1.816 0.583 0.337 0.923 0.615 CB 1.475 14 residues pruned to eliminate duplicates Z: 30 17.489 1.934 0.745 0.400 0.828 0.414 CB 1.292 30 residues pruned to eliminate duplicates Z: 17 18.672 2.070 0.707 0.496 0.875 0.625 CB 1.516 17 residues pruned to eliminate duplicates Z: 12 7.542 1.743 0.877 0.330 0.636 0.636 CA 1.315 12 residues pruned to eliminate duplicates Z: 24 20.788 2.071 0.944 0.440 0.870 0.478 CB 1.317 26 residues pruned to eliminate duplicates Z: 19 14.063 1.975 0.848 0.450 0.889 0.556 CB 1.076 19 residues pruned to eliminate duplicates Z: 6 8.788 1.874 0.683 0.650 1.000 0.600 CA 1.084 Z: 12 17.877 1.965 0.955 0.512 0.909 0.545 N 1.525 13 residues pruned to eliminate duplicates Z: 19 13.670 1.831 0.666 0.366 0.833 0.444 CA 1.463 19 residues pruned to eliminate duplicates Z: 10 14.328 2.020 1.209 0.649 0.889 0.667 CB 1.048 6 residues pruned to eliminate duplicates Z: 25 26.413 2.022 1.020 0.501 0.917 0.542 CB 1.439 26 residues pruned to eliminate duplicates Z: 31 20.270 1.908 0.937 0.415 0.800 0.433 CB 1.368 31 residues pruned to eliminate duplicates Z: 11 12.755 1.870 0.905 0.437 0.900 0.600 CB 1.343 Z: 9 7.317 1.812 0.504 0.344 1.000 0.375 CB 1.124 9 residues pruned to eliminate duplicates Z: 21 10.144 1.766 0.726 0.383 0.750 0.500 CB 1.124 21 residues pruned to eliminate duplicates Z: 34 14.731 1.742 0.538 0.422 0.879 0.667 CB 1.181 22 residues pruned to eliminate duplicates Z: 17 8.550 1.792 0.140 0.510 0.875 0.500 CB 1.184 13 residues pruned to eliminate duplicates Z: 18 11.948 1.831 0.652 0.396 0.882 0.529 CB 1.212 18 residues pruned to eliminate duplicates Z: 10 18.857 1.911 1.161 0.596 0.889 0.667 CA 1.561 10 residues pruned to eliminate duplicates Z: 18 8.441 1.807 0.441 0.354 0.765 0.529 CB 1.204 Z: 26 19.433 2.029 1.180 0.361 0.760 0.480 CB 1.343 26 residues pruned to eliminate duplicates Z: 28 24.656 2.056 0.856 0.476 0.889 0.519 CB 1.434 28 residues pruned to eliminate duplicates Z: 21 12.224 1.891 0.777 0.498 0.800 0.550 CB 1.018 28 residues pruned to eliminate duplicates Z: 13 12.538 1.866 0.755 0.413 0.917 0.750 CB 1.321 Z: 14 20.417 2.069 0.782 0.583 0.923 0.538 CB 1.536 14 residues pruned to eliminate duplicates Z: 26 14.617 1.818 0.759 0.311 0.800 0.400 CB 1.408 26 residues pruned to eliminate duplicates Z: 14 6.940 1.562 0.554 0.345 0.923 0.385 CB 1.017 10 residues pruned to eliminate duplicates Z: 33 22.007 2.056 0.704 0.468 0.875 0.594 CB 1.310 33 residues pruned to eliminate duplicates Z: 28 20.407 1.953 0.876 0.437 0.926 0.481 CB 1.235 29 residues pruned to eliminate duplicates Z: 10 5.473 1.441 0.795 0.404 1.000 0.556 CB 0.780 10 residues pruned to eliminate duplicates Z: 31 23.923 2.220 0.807 0.472 0.900 0.533 CB 1.244 31 residues pruned to eliminate duplicates Z: 10 4.928 1.627 0.396 0.455 0.778 0.667 CB 0.974 10 residues pruned to eliminate duplicates Z: 36 20.493 1.831 0.730 0.362 0.914 0.686 CB 1.387 36 residues pruned to eliminate duplicates Z: 26 16.566 2.019 0.806 0.525 0.840 0.520 CB 1.055 18 residues pruned to eliminate duplicates Z: 10 2.479 1.659 0.214 0.313 0.778 0.444 CB 0.649 Z: 12 15.146 1.919 0.811 0.616 0.818 0.636 CA 1.438 12 residues pruned to eliminate duplicates Z: 6 5.563 1.846 0.519 0.296 0.800 0.600 CB 1.393 Z: 15 12.688 2.001 1.125 0.432 0.786 0.571 CB 1.089 17 residues pruned to eliminate duplicates Z: 6 4.801 1.589 0.129 0.639 1.000 1.000 CB 1.050 6 residues pruned to eliminate duplicates Z: 17 11.608 1.882 0.606 0.428 0.812 0.562 CB 1.273 9 residues pruned to eliminate duplicates Z: 13 7.341 1.676 0.306 0.406 1.000 0.417 CB 1.069 Z: 9 9.419 1.854 0.580 0.474 1.000 0.375 CB 1.167 9 residues pruned to eliminate duplicates Z: 11 7.876 1.706 0.921 0.511 0.900 0.600 CB 0.835 11 residues pruned to eliminate duplicates Z: 11 13.181 1.925 1.067 0.459 0.800 0.400 CB 1.365 11 residues pruned to eliminate duplicates Z: 7 7.824 1.856 0.324 0.691 0.833 0.667 CB 1.309 7 residues pruned to eliminate duplicates Z: 22 14.268 1.894 0.731 0.391 0.857 0.619 CB 1.243 22 residues pruned to eliminate duplicates Z: 18 13.955 1.929 0.832 0.329 0.941 0.412 CB 1.226 18 residues pruned to eliminate duplicates Z: 19 13.177 1.796 0.648 0.454 1.000 0.722 CB 1.100 19 residues pruned to eliminate duplicates Z: 13 7.958 1.746 0.373 0.592 0.833 0.500 CB 1.053 13 residues pruned to eliminate duplicates Z: 21 11.009 1.716 0.813 0.302 0.800 0.350 CB 1.233 18 residues pruned to eliminate duplicates Z: 19 20.409 1.860 0.775 0.575 1.000 0.722 CB 1.355 19 residues pruned to eliminate duplicates Z: 23 12.077 1.782 0.593 0.382 0.818 0.409 CB 1.257 23 residues pruned to eliminate duplicates Z: 7 7.147 1.751 0.882 0.448 0.833 0.667 CB 1.121 7 residues pruned to eliminate duplicates Z: 22 18.047 1.968 0.831 0.487 0.762 0.476 CA 1.453 22 residues pruned to eliminate duplicates Z: 10 10.162 1.735 0.604 0.460 1.000 0.556 CB 1.268 16 residues pruned to eliminate duplicates Z: 7 12.204 1.783 0.739 0.750 1.000 0.833 N 1.285 7 residues pruned to eliminate duplicates Z: 12 10.096 1.749 0.647 0.471 0.909 0.545 CB 1.197 12 residues pruned to eliminate duplicates Z: 7 5.441 1.488 0.306 0.534 1.000 0.667 CB 1.106 Z: 19 14.745 2.049 0.921 0.412 0.778 0.500 CA 1.244 19 residues pruned to eliminate duplicates Z: 12 8.920 1.774 0.376 0.574 0.818 0.364 CB 1.254 6 residues pruned to eliminate duplicates Z: 7 7.680 1.743 0.414 0.509 1.000 0.667 CB 1.261 7 residues pruned to eliminate duplicates Z: 41 25.598 2.109 0.767 0.557 0.925 0.625 CB 1.111 42 residues pruned to eliminate duplicates Z: 11 7.412 1.684 0.753 0.273 0.800 0.400 CB 1.283 11 residues pruned to eliminate duplicates Z: 13 13.971 1.999 0.868 0.426 0.917 0.583 CB 1.273 13 residues pruned to eliminate duplicates Z: 22 14.601 1.862 0.724 0.446 0.905 0.524 CB 1.159 22 residues pruned to eliminate duplicates Z: 23 14.209 1.853 0.548 0.474 0.864 0.455 CB 1.255 23 residues pruned to eliminate duplicates Z: 30 21.055 1.983 0.794 0.486 0.828 0.517 CB 1.348 30 residues pruned to eliminate duplicates Z: 16 15.469 1.958 0.644 0.534 0.867 0.533 CB 1.384 16 residues pruned to eliminate duplicates Z: 18 9.303 1.709 0.428 0.394 0.824 0.588 CB 1.255 17 residues pruned to eliminate duplicates Z: 6 12.009 2.333 0.730 0.603 0.800 0.800 CB 1.508 6 residues pruned to eliminate duplicates Z: 29 14.326 1.776 0.711 0.349 0.857 0.643 CB 1.224 29 residues pruned to eliminate duplicates Z: 24 11.385 1.823 0.440 0.418 0.783 0.609 CB 1.260 24 residues pruned to eliminate duplicates Z: 16 16.131 1.943 0.875 0.468 0.800 0.600 CB 1.477 32 residues pruned to eliminate duplicates Z: 18 13.883 1.959 0.597 0.414 1.000 0.588 CB 1.177 18 residues pruned to eliminate duplicates Z: 13 9.478 1.829 0.479 0.458 0.833 0.583 CB 1.266 13 residues pruned to eliminate duplicates Z: 6 11.450 1.618 1.124 0.788 1.000 0.800 N 1.156 Z: 14 9.671 1.732 0.481 0.570 0.769 0.692 CB 1.270 14 residues pruned to eliminate duplicates Z: 16 10.217 1.682 0.675 0.365 0.867 0.467 CB 1.249 16 residues pruned to eliminate duplicates Z: 20 11.633 1.699 0.630 0.472 0.895 0.579 CB 1.108 9 residues pruned to eliminate duplicates Z: 16 19.503 2.217 0.915 0.353 0.933 0.467 CA 1.490 16 residues pruned to eliminate duplicates Z: 10 9.813 1.651 0.544 0.574 1.000 0.889 CA 1.194 10 residues pruned to eliminate duplicates Z: 9 10.171 1.556 1.049 0.720 0.875 0.750 CB 1.056 Z: 26 13.705 1.823 0.575 0.509 0.920 0.600 CB 1.028 26 residues pruned to eliminate duplicates Z: 17 11.336 1.865 0.539 0.295 0.938 0.562 CB 1.325 17 residues pruned to eliminate duplicates Z: 9 8.197 1.788 0.270 0.569 0.875 0.625 CA 1.365 9 residues pruned to eliminate duplicates Z: 10 4.913 1.399 0.696 0.654 0.778 0.778 CB 0.769 10 residues pruned to eliminate duplicates Z: 7 3.768 1.443 0.710 0.419 0.667 0.667 C 1.018 Z: 12 7.650 1.708 0.489 0.400 0.909 0.545 CB 1.109 Z: 6 5.036 1.576 0.935 0.493 0.600 0.600 CB 1.240 Z: 7 6.884 1.688 0.541 0.521 0.833 0.667 CB 1.270 7 residues pruned to eliminate duplicates Z: 21 8.529 1.702 0.665 0.251 0.750 0.450 CB 1.195 21 residues pruned to eliminate duplicates Z: 12 2.533 1.524 0.378 0.283 0.636 0.455 CB 0.730 Z: 7 5.962 1.670 0.299 0.550 0.833 0.667 CB 1.281 7 residues pruned to eliminate duplicates Z: 9 5.795 1.726 0.188 0.664 1.000 0.625 CB 0.858 10 residues pruned to eliminate duplicates Z: 15 10.740 1.863 0.562 0.369 0.857 0.500 CB 1.324 12 residues pruned to eliminate duplicates Z: 28 26.018 2.045 0.901 0.462 0.926 0.519 CA 1.446 28 residues pruned to eliminate duplicates Z: 12 14.303 1.888 0.969 0.543 0.909 0.818 CB 1.224 14 residues pruned to eliminate duplicates Z: 13 7.019 1.631 0.655 0.362 0.833 0.333 CA 1.046 13 residues pruned to eliminate duplicates Z: 6 5.490 1.709 0.250 0.609 0.800 0.600 O 1.297 Z: 7 12.027 1.906 0.967 0.559 1.000 0.833 CB 1.237 7 residues pruned to eliminate duplicates Z: 11 3.705 1.450 0.424 0.411 0.700 0.400 CB 0.890 11 residues pruned to eliminate duplicates Z: 18 7.774 1.560 0.574 0.455 0.765 0.412 CB 1.052 20 residues pruned to eliminate duplicates Z: 10 3.766 1.258 0.778 0.239 0.778 0.333 C 0.976 Z: 22 8.681 1.697 0.446 0.397 0.905 0.524 CB 0.951 22 residues pruned to eliminate duplicates Z: 7 2.389 1.847 -0.053 0.355 0.667 0.500 CB 0.978 7 residues pruned to eliminate duplicates Z: 6 6.858 1.851 0.305 0.654 1.000 0.800 CA 1.100 6 residues pruned to eliminate duplicates Z: 22 10.937 1.740 0.557 0.349 0.905 0.429 CB 1.146 22 residues pruned to eliminate duplicates Z: 17 14.278 1.870 0.633 0.551 0.875 0.500 CB 1.271 17 residues pruned to eliminate duplicates Z: 28 16.544 2.036 0.694 0.457 0.889 0.444 CB 1.086 28 residues pruned to eliminate duplicates Z: 8 7.470 1.705 0.435 0.893 1.000 0.857 CB 0.828 Z: 9 8.606 1.923 0.544 0.624 0.750 0.500 CA 1.215 9 residues pruned to eliminate duplicates Z: 17 11.102 2.101 0.407 0.406 0.938 0.500 CB 1.105 17 residues pruned to eliminate duplicates Z: 22 11.142 1.739 0.543 0.467 0.857 0.619 CB 1.093 22 residues pruned to eliminate duplicates Z: 7 5.124 1.592 0.225 0.485 0.833 0.500 O 1.306 7 residues pruned to eliminate duplicates Z: 21 12.251 1.816 0.573 0.448 0.850 0.400 CB 1.190 21 residues pruned to eliminate duplicates Z: 24 13.078 1.741 0.678 0.406 0.913 0.609 CB 1.128 24 residues pruned to eliminate duplicates Z: 23 15.791 1.855 0.694 0.483 0.818 0.500 CA 1.333 23 residues pruned to eliminate duplicates Z: 11 18.352 1.834 0.723 0.696 1.000 0.800 CB 1.535 11 residues pruned to eliminate duplicates Z: 10 6.573 1.678 1.040 0.398 0.778 0.444 CB 0.916 10 residues pruned to eliminate duplicates Z: 29 18.947 2.200 0.619 0.407 0.857 0.536 CB 1.293 29 residues pruned to eliminate duplicates Z: 30 23.332 1.971 0.821 0.447 0.862 0.483 CA 1.478 30 residues pruned to eliminate duplicates Z: 31 9.378 1.730 0.270 0.421 0.767 0.500 CB 1.104 25 residues pruned to eliminate duplicates Z: 12 10.849 1.769 0.801 0.553 0.818 0.727 CB 1.191 12 residues pruned to eliminate duplicates Z: 7 4.163 1.517 0.286 0.483 0.833 0.833 N 1.063 Z: 22 12.599 1.805 0.833 0.275 0.857 0.381 CB 1.252 22 residues pruned to eliminate duplicates 6 1.831 1.379 0.321 0.347 0.800 0.400 CB 0.663 ? Z: 19 14.051 1.926 0.698 0.385 0.944 0.444 CB 1.212 19 residues pruned to eliminate duplicates Z: 7 8.867 1.769 0.821 0.567 0.833 0.667 CB 1.264 13 residues pruned to eliminate duplicates Z: 7 6.088 1.683 1.106 0.268 0.833 0.667 CA 1.096 7 residues pruned to eliminate duplicates Z: 29 14.655 1.730 0.659 0.360 0.821 0.464 CB 1.367 29 residues pruned to eliminate duplicates Z: 17 13.926 1.883 0.678 0.493 0.875 0.500 CA 1.268 17 residues pruned to eliminate duplicates Z: 6 2.083 1.249 0.136 0.520 1.000 0.600 C 0.643 Z: 8 8.934 1.482 0.695 0.626 1.000 0.714 CB 1.194 9 residues pruned to eliminate duplicates Z: 8 12.614 1.827 1.121 0.650 0.857 0.714 CB 1.248 8 residues pruned to eliminate duplicates Z: 6 4.333 1.868 0.590 0.649 0.800 0.800 CB 0.710 Z: 11 3.728 1.347 0.263 0.658 0.800 0.600 CB 0.748 Z: 8 10.363 1.719 0.671 0.860 1.000 0.857 CB 1.002 7 residues pruned to eliminate duplicates Z: 30 18.216 1.935 0.558 0.421 0.828 0.379 CA 1.472 30 residues pruned to eliminate duplicates Z: 8 6.711 1.636 1.072 0.702 0.857 0.571 CB 0.726 8 residues pruned to eliminate duplicates Z: 11 5.511 1.820 0.481 0.363 0.800 0.400 CB 0.937 11 residues pruned to eliminate duplicates Z: 14 11.474 1.657 0.701 0.369 1.000 0.615 CA 1.300 14 residues pruned to eliminate duplicates Z: 6 4.913 1.535 0.556 0.573 0.800 0.400 CB 1.072 6 residues pruned to eliminate duplicates Z: 6 4.519 1.561 0.953 0.297 0.800 0.600 N 1.040 6 residues pruned to eliminate duplicates Z: 23 16.177 1.832 0.525 0.579 0.955 0.636 CB 1.199 23 residues pruned to eliminate duplicates Z: 9 2.328 1.309 0.110 0.284 0.875 0.375 N 0.826 Z: 8 5.322 1.780 0.633 0.351 0.857 0.571 CB 0.948 8 residues pruned to eliminate duplicates Z: 26 19.324 2.199 0.749 0.447 0.920 0.640 CB 1.154 26 residues pruned to eliminate duplicates Z: 6 5.698 1.495 1.016 0.753 0.800 0.600 N 0.843 6 residues pruned to eliminate duplicates Z: 12 4.223 1.435 0.203 0.522 0.818 0.545 CB 0.882 12 residues pruned to eliminate duplicates Z: 10 8.013 1.696 0.396 0.511 1.000 0.444 CA 1.116 10 residues pruned to eliminate duplicates Z: 11 11.027 1.965 0.624 0.470 1.000 0.800 CB 1.127 11 residues pruned to eliminate duplicates Z: 12 10.187 1.682 0.731 0.461 0.818 0.455 CA 1.342 12 residues pruned to eliminate duplicates Z: 7 6.224 1.687 0.845 0.555 0.667 0.667 N 1.161 7 residues pruned to eliminate duplicates Z: 9 3.239 1.545 0.246 0.352 0.875 0.375 CB 0.798 Z: 29 14.490 1.739 0.798 0.382 0.714 0.357 CB 1.390 29 residues pruned to eliminate duplicates Z: 11 16.578 1.925 0.905 0.648 1.000 0.700 CB 1.245 11 residues pruned to eliminate duplicates Z: 8 9.437 1.575 0.658 0.628 1.000 0.714 CB 1.211 8 residues pruned to eliminate duplicates Z: 8 2.576 1.410 0.213 0.280 0.857 0.429 CA 0.851 Z: 20 17.866 2.007 0.796 0.478 0.842 0.526 CB 1.380 20 residues pruned to eliminate duplicates Z: 12 20.098 2.364 0.893 0.593 0.909 0.545 CB 1.362 12 residues pruned to eliminate duplicates Z: 9 3.011 1.445 0.066 0.375 0.750 0.375 N 1.053 Z: 7 6.311 1.906 0.706 0.328 0.833 0.667 CB 1.148 7 residues pruned to eliminate duplicates Z: 19 10.112 1.756 0.778 0.291 0.778 0.333 CB 1.241 19 residues pruned to eliminate duplicates Z: 7 5.035 1.725 0.417 0.513 0.833 0.333 CB 0.997 7 residues pruned to eliminate duplicates Z: 12 9.723 1.762 0.878 0.435 0.818 0.636 CB 1.158 12 residues pruned to eliminate duplicates Z: 6 6.046 1.585 0.388 0.852 1.000 0.800 CB 0.909 6 residues pruned to eliminate duplicates Z: 8 6.248 1.841 0.702 0.326 0.714 0.429 CB 1.277 8 residues pruned to eliminate duplicates Z: 49 23.299 1.875 0.763 0.397 0.875 0.479 CB 1.296 55 residues pruned to eliminate duplicates Z: 13 10.272 1.980 0.491 0.433 1.000 0.500 CB 1.077 13 residues pruned to eliminate duplicates Z: 37 26.490 2.121 0.724 0.531 0.972 0.639 CB 1.205 37 residues pruned to eliminate duplicates Z: 12 4.607 1.530 0.427 0.473 0.909 0.545 CB 0.720 Z: 13 14.254 1.897 0.573 0.486 1.000 0.583 CB 1.398 13 residues pruned to eliminate duplicates Z: 48 29.188 2.031 0.755 0.473 0.872 0.511 CB 1.408 48 residues pruned to eliminate duplicates Z: 6 8.374 1.709 0.697 0.650 0.800 0.800 N 1.403 7 residues pruned to eliminate duplicates Z: 8 7.528 1.449 0.683 0.881 1.000 1.000 CA 0.844 Z: 8 8.554 1.664 0.887 0.617 0.857 0.857 CB 1.075 Z: 7 3.005 1.505 0.722 0.537 0.500 0.333 CB 0.913 5 residues pruned to eliminate duplicates 6 1.625 1.288 -0.046 0.229 1.000 0.600 CB 0.811 ? Z: 9 2.837 1.265 0.199 0.528 0.750 0.500 CA 0.858 Z: 7 5.211 1.533 0.421 0.621 0.833 0.667 CB 1.046 6 residues pruned to eliminate duplicates Z: 6 4.135 1.422 0.510 0.708 0.800 0.800 CB 0.891 6 residues pruned to eliminate duplicates Z: 6 3.941 1.570 0.341 0.755 1.000 0.600 CB 0.667 Z: 7 2.369 1.391 0.215 0.430 0.833 0.333 CB 0.738 Z: 6 3.654 1.405 0.675 0.855 1.000 1.000 CA 0.512 Z: 12 10.314 2.030 0.623 0.476 0.727 0.545 CB 1.329 12 residues pruned to eliminate duplicates Z: 34 19.994 2.009 0.647 0.558 0.848 0.606 CB 1.172 34 residues pruned to eliminate duplicates Z: 7 9.102 1.769 0.506 0.733 1.000 1.000 CB 1.131 7 residues pruned to eliminate duplicates Z: 14 11.496 1.723 0.781 0.504 0.923 0.538 CB 1.122 12 residues pruned to eliminate duplicates Z: 9 11.059 1.856 0.560 0.709 0.875 0.500 CB 1.277 9 residues pruned to eliminate duplicates 6 1.344 1.486 -0.036 0.238 0.600 0.600 O 0.947 ? Z: 7 4.147 1.346 0.626 0.521 0.667 0.500 CA 1.136 7 residues pruned to eliminate duplicates Z: 12 9.047 1.790 0.439 0.514 0.818 0.818 CB 1.276 12 residues pruned to eliminate duplicates Z: 14 8.479 1.764 0.393 0.517 0.769 0.462 CB 1.223 14 residues pruned to eliminate duplicates Z: 6 4.974 1.687 0.544 0.454 1.000 0.600 CB 0.895 7 residues pruned to eliminate duplicates Z: 37 18.229 1.772 0.727 0.385 0.806 0.556 CB 1.392 37 residues pruned to eliminate duplicates Z: 19 11.219 1.665 0.669 0.432 0.778 0.444 CB 1.314 19 residues pruned to eliminate duplicates Z: 7 6.039 1.605 0.895 0.460 0.833 0.500 CB 1.013 7 residues pruned to eliminate duplicates Z: 28 20.017 1.972 0.765 0.474 0.889 0.519 CB 1.279 28 residues pruned to eliminate duplicates Z: 13 8.310 1.654 0.755 0.377 0.750 0.417 CB 1.256 13 residues pruned to eliminate duplicates Z: 8 7.260 1.647 0.592 0.831 1.000 0.286 CA 0.787 8 residues pruned to eliminate duplicates 6 1.702 1.104 0.512 0.296 0.800 0.400 C 0.716 ? Z: 9 6.023 1.633 0.426 0.346 0.750 0.375 CB 1.441 9 residues pruned to eliminate duplicates Z: 6 7.040 1.579 1.009 0.755 1.000 0.800 CB 0.791 Z: 15 11.028 1.829 0.608 0.443 0.857 0.429 CB 1.239 15 residues pruned to eliminate duplicates Z: 8 4.038 1.631 0.890 0.652 0.857 0.571 CB 0.501 8 residues pruned to eliminate duplicates Z: 7 2.650 1.635 -0.447 0.477 1.000 0.667 CB 1.225 9 residues pruned to eliminate duplicates Z: 9 4.995 1.561 0.686 0.501 0.875 0.500 CB 0.766 6 0.979 1.448 -0.054 0.730 0.800 0.800 CB 0.325 ? Z: 20 16.643 2.015 0.944 0.416 0.789 0.526 CB 1.348 20 residues pruned to eliminate duplicates Z: 20 12.076 1.819 0.627 0.386 0.789 0.316 CB 1.339 20 residues pruned to eliminate duplicates Z: 7 2.172 1.221 0.553 0.186 0.667 0.333 CB 1.023 Z: 13 7.448 1.976 0.421 0.353 0.750 0.250 CB 1.196 13 residues pruned to eliminate duplicates Z: 7 5.585 1.747 0.615 0.459 0.667 0.500 CB 1.264 7 residues pruned to eliminate duplicates 6 1.499 1.442 0.158 0.293 0.600 0.600 CA 0.845 ? Z: 6 2.156 1.513 0.043 0.827 1.000 1.000 CB 0.460 5 residues pruned to eliminate duplicates Z: 9 2.119 1.464 0.302 0.438 0.750 0.500 CB 0.559 Z: 9 6.934 1.799 0.951 0.264 0.750 0.500 CA 1.218 9 residues pruned to eliminate duplicates Z: 19 7.766 1.596 0.497 0.272 0.889 0.556 CB 1.116 19 residues pruned to eliminate duplicates Z: 8 3.176 1.407 0.178 0.496 1.000 0.429 CB 0.727 Z: 14 15.566 1.961 0.737 0.565 0.923 0.538 CB 1.289 14 residues pruned to eliminate duplicates Z: 7 2.029 1.493 -0.211 0.756 1.000 0.833 N 0.560 Z: 8 6.777 1.464 0.453 0.876 1.000 0.714 CB 0.875 7 residues pruned to eliminate duplicates Z: 6 4.018 1.613 0.255 0.499 1.000 0.600 N 0.889 7 residues pruned to eliminate duplicates Z: 8 4.309 1.556 0.554 0.848 1.000 0.857 CB 0.500 7 residues pruned to eliminate duplicates Z: 7 3.998 1.629 0.117 0.722 0.833 0.833 CA 0.880 7 residues pruned to eliminate duplicates Z: 12 8.697 1.722 0.406 0.489 0.909 0.455 CB 1.204 12 residues pruned to eliminate duplicates Z: 7 5.408 1.525 0.756 0.827 1.000 0.833 CB 0.621 7 residues pruned to eliminate duplicates Z: 13 8.466 1.960 0.761 0.309 0.833 0.500 CB 1.050 13 residues pruned to eliminate duplicates Z: 21 9.673 1.706 0.546 0.479 0.900 0.500 CB 0.930 21 residues pruned to eliminate duplicates Z: 17 8.284 1.754 0.258 0.550 0.875 0.500 CB 1.022 15 residues pruned to eliminate duplicates Z: 16 6.341 1.643 0.454 0.371 0.667 0.600 CB 1.180 16 residues pruned to eliminate duplicates Z: 8 3.787 1.697 0.190 0.335 0.857 0.571 CB 0.991 Z: 6 3.820 1.541 0.250 0.643 1.000 0.600 CB 0.776 Z: 6 11.117 1.712 0.905 0.816 1.000 1.000 CB 1.158 Z: 9 5.556 1.480 0.452 0.855 1.000 0.750 CB 0.675 9 residues pruned to eliminate duplicates Z: 23 9.327 1.581 0.391 0.492 0.818 0.500 CB 1.114 23 residues pruned to eliminate duplicates Z: 15 5.725 1.634 0.271 0.373 0.786 0.429 CB 1.074 15 residues pruned to eliminate duplicates Z: 6 3.623 1.705 0.197 0.381 0.800 0.600 N 1.128 Z: 6 6.784 1.485 1.711 0.710 1.000 0.800 CB 0.623 6 residues pruned to eliminate duplicates Z: 9 3.802 1.349 0.211 0.308 0.875 0.750 N 1.163 Z: 15 13.629 1.756 0.906 0.500 0.857 0.500 CB 1.269 21 residues pruned to eliminate duplicates Z: 6 8.395 1.595 1.405 0.813 1.000 0.800 CB 0.745 5 residues pruned to eliminate duplicates 6 1.824 1.445 0.154 0.134 0.800 0.400 N 0.964 ? Z: 19 10.960 1.964 0.763 0.352 0.722 0.444 CB 1.212 19 residues pruned to eliminate duplicates Z: 34 24.040 2.137 0.846 0.531 0.939 0.667 CB 1.096 34 residues pruned to eliminate duplicates Z: 6 10.119 1.933 0.797 0.636 1.000 0.800 CB 1.147 6 residues pruned to eliminate duplicates Z: 9 4.188 1.609 0.543 0.273 0.625 0.625 N 1.235 7 residues pruned to eliminate duplicates Z: 20 9.335 1.555 0.553 0.276 0.947 0.474 CB 1.206 20 residues pruned to eliminate duplicates Z: 6 4.390 1.571 0.511 0.750 1.000 0.800 CB 0.661 6 residues pruned to eliminate duplicates 463 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 12 D: 31 E: 8 F: 107 G: 11 H: 7 I: 9 J: 106 K: 36 L: 10 M: 110 CC for partial structure against native data = 39.13 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.383, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.446, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.533, Connect. = 0.745 for dens.mod. cycle 3 = 0.300, Contrast = 0.544, Connect. = 0.749 for dens.mod. cycle 4 = 0.300, Contrast = 0.554, Connect. = 0.752 for dens.mod. cycle 5 = 0.300, Contrast = 0.559, Connect. = 0.754 for dens.mod. cycle 6 = 0.300, Contrast = 0.564, Connect. = 0.756 for dens.mod. cycle 7 = 0.300, Contrast = 0.566, Connect. = 0.757 for dens.mod. cycle 8 = 0.300, Contrast = 0.568, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2947 peaks > 0.5 sigma used to seed fragment search Space for about 617 unique residues taking solvent into account 607 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 25.786 2.424 0.803 0.564 0.867 0.667 CB 1.652 B: 37 21.442 1.976 0.616 0.415 0.889 0.556 CB 1.376 C: 12 12.489 2.136 0.882 0.392 0.909 0.727 CB 1.155 D: 18 12.269 2.010 0.471 0.418 0.941 0.529 CB 1.165 18 residues pruned to eliminate duplicates E: 35 26.476 2.038 0.750 0.423 0.912 0.529 CA 1.513 F: 42 25.818 2.098 0.775 0.406 0.878 0.634 CB 1.361 12 residues pruned to eliminate duplicates G: 46 31.623 2.190 0.849 0.459 0.889 0.556 CB 1.366 H: 15 15.146 1.866 0.888 0.564 0.929 0.500 CB 1.163 I: 34 29.924 2.290 0.785 0.532 0.879 0.606 CB 1.406 15 residues pruned to eliminate duplicates J: 49 35.408 2.220 0.674 0.487 0.917 0.500 CB 1.520 35 residues pruned to eliminate duplicates K: 27 13.261 1.891 0.458 0.423 0.846 0.500 CB 1.208 L: 14 16.669 2.101 0.855 0.447 0.923 0.538 CB 1.357 14 residues pruned to eliminate duplicates M: 35 27.421 2.032 0.770 0.472 0.912 0.735 CB 1.475 37 residues pruned to eliminate duplicates N: 35 21.832 2.047 0.505 0.402 0.882 0.647 CA 1.526 35 residues pruned to eliminate duplicates O: 17 19.626 2.042 0.991 0.470 0.875 0.500 CB 1.422 P: 49 37.108 2.284 0.833 0.462 0.917 0.542 CB 1.451 29 residues pruned to eliminate duplicates Q: 34 22.177 2.049 0.572 0.405 0.909 0.606 CA 1.457 34 residues pruned to eliminate duplicates R: 36 27.001 2.194 0.646 0.487 0.886 0.629 CB 1.447 36 residues pruned to eliminate duplicates S: 64 30.994 2.174 0.788 0.391 0.825 0.540 CB 1.366 49 residues pruned to eliminate duplicates T: 56 28.502 2.140 0.747 0.455 0.873 0.491 CB 1.234 46 residues pruned to eliminate duplicates U: 35 22.167 1.948 0.700 0.402 0.941 0.441 CB 1.353 35 residues pruned to eliminate duplicates V: 10 17.539 2.194 0.947 0.478 1.000 0.889 CB 1.399 7 residues pruned to eliminate duplicates W: 71 38.652 2.216 0.717 0.427 0.929 0.486 CB 1.411 71 residues pruned to eliminate duplicates X: 10 9.995 1.899 0.538 0.484 0.889 0.556 CB 1.304 Y: 8 13.174 2.086 0.912 0.691 0.857 0.714 CA 1.223 8 residues pruned to eliminate duplicates Z: 13 18.228 2.019 0.897 0.615 0.917 0.667 CB 1.344 13 residues pruned to eliminate duplicates Z: 64 36.023 2.170 0.786 0.433 0.921 0.476 CB 1.364 64 residues pruned to eliminate duplicates Z: 24 14.437 1.986 0.518 0.525 0.826 0.478 CB 1.179 20 residues pruned to eliminate duplicates Z: 27 21.512 1.969 0.894 0.450 0.962 0.692 CB 1.238 17 residues pruned to eliminate duplicates Z: 13 9.985 1.849 0.924 0.381 0.750 0.500 CB 1.226 13 residues pruned to eliminate duplicates Z: 61 38.631 2.217 0.813 0.490 0.900 0.667 CB 1.393 61 residues pruned to eliminate duplicates Z: 53 22.821 2.020 0.475 0.417 0.885 0.500 CB 1.310 31 residues pruned to eliminate duplicates Z: 9 14.655 2.158 0.748 0.519 0.875 0.750 CB 1.540 9 residues pruned to eliminate duplicates Z: 46 32.372 2.214 0.748 0.501 0.867 0.556 CB 1.438 46 residues pruned to eliminate duplicates Z: 39 28.378 2.061 0.695 0.447 0.895 0.474 CA 1.556 40 residues pruned to eliminate duplicates Z: 21 16.830 2.017 0.741 0.401 0.900 0.350 CB 1.322 21 residues pruned to eliminate duplicates Z: 24 17.802 2.092 0.406 0.483 0.870 0.478 CB 1.476 24 residues pruned to eliminate duplicates Z: 21 23.376 1.988 0.735 0.578 0.950 0.550 CB 1.480 21 residues pruned to eliminate duplicates Z: 18 10.278 1.879 0.363 0.350 0.882 0.412 CB 1.298 18 residues pruned to eliminate duplicates Z: 17 16.059 2.021 0.757 0.397 0.875 0.500 CB 1.441 17 residues pruned to eliminate duplicates Z: 19 18.207 2.106 0.859 0.450 0.889 0.444 CB 1.298 19 residues pruned to eliminate duplicates Z: 97 41.526 2.183 0.779 0.438 0.844 0.469 CB 1.380 97 residues pruned to eliminate duplicates Z: 11 14.719 2.024 0.674 0.591 0.900 0.700 CB 1.400 11 residues pruned to eliminate duplicates Z: 35 22.459 1.979 0.807 0.408 0.912 0.529 CB 1.301 34 residues pruned to eliminate duplicates Z: 70 37.828 2.171 0.756 0.456 0.913 0.551 CB 1.369 70 residues pruned to eliminate duplicates Z: 14 12.131 1.946 0.481 0.392 0.923 0.462 CA 1.418 Z: 13 19.474 1.946 0.813 0.565 0.917 0.583 CA 1.631 13 residues pruned to eliminate duplicates Z: 22 17.574 2.065 0.575 0.424 0.952 0.667 CB 1.339 22 residues pruned to eliminate duplicates Z: 50 18.680 1.919 0.471 0.470 0.837 0.531 CB 1.165 33 residues pruned to eliminate duplicates Z: 47 34.714 2.164 0.794 0.496 0.935 0.543 CB 1.415 57 residues pruned to eliminate duplicates Z: 6 8.597 1.483 0.791 0.885 1.000 0.800 N 1.045 5 residues pruned to eliminate duplicates Z: 24 25.002 2.198 0.943 0.489 0.826 0.435 CB 1.495 24 residues pruned to eliminate duplicates Z: 16 20.141 1.993 0.905 0.540 0.933 0.667 CB 1.411 13 residues pruned to eliminate duplicates Z: 28 18.927 2.065 0.630 0.398 0.852 0.519 CB 1.415 28 residues pruned to eliminate duplicates Z: 15 14.107 2.113 0.760 0.469 0.857 0.571 CB 1.221 15 residues pruned to eliminate duplicates Z: 6 15.713 2.491 0.519 0.536 1.000 0.600 CB 1.792 6 residues pruned to eliminate duplicates Z: 11 17.618 2.088 0.628 0.611 0.900 0.600 CA 1.639 12 residues pruned to eliminate duplicates Z: 36 19.850 2.010 0.522 0.393 0.829 0.571 CB 1.482 36 residues pruned to eliminate duplicates Z: 44 29.444 2.161 0.791 0.496 0.791 0.465 CB 1.473 44 residues pruned to eliminate duplicates Z: 24 20.514 2.135 0.535 0.398 0.913 0.478 CB 1.592 24 residues pruned to eliminate duplicates Z: 17 17.560 1.996 0.803 0.452 0.875 0.562 CB 1.465 17 residues pruned to eliminate duplicates Z: 11 10.788 1.834 0.894 0.515 0.700 0.700 CA 1.382 11 residues pruned to eliminate duplicates Z: 14 11.590 2.168 0.598 0.411 0.923 0.538 CB 1.104 14 residues pruned to eliminate duplicates Z: 35 15.913 1.869 0.689 0.360 0.794 0.500 CB 1.266 35 residues pruned to eliminate duplicates Z: 12 15.809 1.914 0.614 0.669 0.909 0.818 CB 1.452 12 residues pruned to eliminate duplicates Z: 11 14.881 2.077 0.571 0.502 0.900 0.500 CB 1.599 11 residues pruned to eliminate duplicates Z: 37 31.001 2.063 0.738 0.492 0.944 0.639 CB 1.538 34 residues pruned to eliminate duplicates Z: 16 26.285 2.476 0.859 0.617 0.867 0.600 CB 1.524 16 residues pruned to eliminate duplicates Z: 17 18.502 2.066 0.868 0.485 0.875 0.688 CB 1.391 17 residues pruned to eliminate duplicates Z: 26 25.094 2.005 0.885 0.474 0.920 0.640 CB 1.483 26 residues pruned to eliminate duplicates Z: 26 27.183 2.243 0.966 0.521 0.920 0.720 CB 1.313 26 residues pruned to eliminate duplicates Z: 44 28.806 2.253 0.904 0.419 0.860 0.581 CB 1.295 44 residues pruned to eliminate duplicates Z: 13 8.702 1.939 0.399 0.396 0.833 0.833 CB 1.241 Z: 28 15.425 1.902 0.558 0.368 0.889 0.556 CB 1.298 23 residues pruned to eliminate duplicates Z: 46 29.208 1.966 0.863 0.466 0.933 0.644 CB 1.318 62 residues pruned to eliminate duplicates Z: 25 25.639 2.018 1.077 0.482 0.917 0.542 CB 1.387 25 residues pruned to eliminate duplicates Z: 28 15.336 1.931 0.503 0.499 0.926 0.519 CB 1.100 28 residues pruned to eliminate duplicates Z: 16 12.162 1.780 0.713 0.589 0.933 0.467 CB 1.013 Z: 25 23.245 2.278 0.720 0.520 0.875 0.583 CB 1.356 25 residues pruned to eliminate duplicates Z: 24 27.781 2.109 0.822 0.549 0.913 0.522 CB 1.574 24 residues pruned to eliminate duplicates Z: 16 14.415 2.035 0.954 0.395 0.800 0.533 CB 1.307 16 residues pruned to eliminate duplicates Z: 11 7.869 1.886 0.746 0.372 0.800 0.400 CB 1.083 11 residues pruned to eliminate duplicates Z: 12 10.456 1.992 0.693 0.433 0.909 0.545 CB 1.103 12 residues pruned to eliminate duplicates Z: 19 17.927 2.004 0.916 0.510 0.833 0.611 CB 1.308 Z: 6 9.436 1.987 0.645 0.481 1.000 0.800 CB 1.316 6 residues pruned to eliminate duplicates Z: 55 33.511 2.007 0.798 0.439 0.870 0.611 CA 1.547 54 residues pruned to eliminate duplicates Z: 18 16.176 2.041 0.777 0.569 1.000 0.588 CB 1.012 18 residues pruned to eliminate duplicates Z: 21 13.375 1.832 0.528 0.350 0.950 0.500 CB 1.323 21 residues pruned to eliminate duplicates Z: 35 24.112 1.984 0.737 0.460 0.912 0.676 CB 1.370 35 residues pruned to eliminate duplicates Z: 48 28.410 2.131 0.686 0.463 0.915 0.511 CB 1.309 48 residues pruned to eliminate duplicates Z: 76 35.484 1.997 0.711 0.436 0.893 0.613 CB 1.435 74 residues pruned to eliminate duplicates Z: 11 8.534 1.750 0.564 0.469 0.800 0.600 CB 1.271 11 residues pruned to eliminate duplicates Z: 18 24.119 2.083 1.043 0.491 1.000 0.588 CB 1.387 19 residues pruned to eliminate duplicates Z: 9 12.403 1.801 1.026 0.689 0.875 0.625 CB 1.155 Z: 20 27.660 2.198 1.000 0.513 0.895 0.474 CB 1.593 20 residues pruned to eliminate duplicates Z: 48 31.065 2.029 0.774 0.454 0.872 0.638 CB 1.513 48 residues pruned to eliminate duplicates Z: 35 30.568 2.106 0.770 0.437 0.941 0.647 CB 1.596 35 residues pruned to eliminate duplicates Z: 11 17.603 2.001 0.970 0.558 0.800 0.600 CA 1.668 11 residues pruned to eliminate duplicates Z: 18 7.063 1.687 0.545 0.218 0.882 0.529 CB 1.038 15 residues pruned to eliminate duplicates Z: 31 30.163 2.291 0.777 0.493 0.867 0.667 CB 1.573 31 residues pruned to eliminate duplicates Z: 17 9.223 1.835 0.593 0.292 0.750 0.438 CA 1.327 17 residues pruned to eliminate duplicates Z: 43 26.317 2.301 0.741 0.432 0.810 0.571 CB 1.343 43 residues pruned to eliminate duplicates Z: 33 29.770 2.061 0.783 0.471 0.906 0.531 CB 1.628 33 residues pruned to eliminate duplicates Z: 12 8.254 1.851 0.399 0.368 0.909 0.273 CB 1.217 12 residues pruned to eliminate duplicates Z: 18 26.055 2.301 0.926 0.485 0.941 0.529 CB 1.537 18 residues pruned to eliminate duplicates Z: 17 22.878 2.045 0.896 0.497 1.000 0.750 CB 1.480 17 residues pruned to eliminate duplicates Z: 40 18.350 2.051 0.672 0.505 0.769 0.462 CB 1.108 26 residues pruned to eliminate duplicates Z: 34 26.063 2.018 0.920 0.476 0.909 0.606 CB 1.320 27 residues pruned to eliminate duplicates Z: 17 11.484 1.760 0.596 0.451 0.875 0.625 CB 1.228 11 residues pruned to eliminate duplicates Z: 22 15.815 1.958 0.748 0.454 0.810 0.571 CB 1.305 22 residues pruned to eliminate duplicates Z: 7 5.214 1.746 0.041 0.499 1.000 0.667 CA 1.173 7 residues pruned to eliminate duplicates Z: 61 35.070 2.189 0.854 0.458 0.867 0.567 CB 1.344 61 residues pruned to eliminate duplicates Z: 25 12.861 1.902 0.394 0.503 0.875 0.500 CB 1.128 25 residues pruned to eliminate duplicates Z: 10 7.415 1.801 0.719 0.484 0.889 0.778 CA 0.913 10 residues pruned to eliminate duplicates Z: 6 10.263 1.616 0.609 0.834 1.000 0.800 CA 1.324 10 residues pruned to eliminate duplicates Z: 10 7.031 1.948 0.464 0.399 0.889 0.556 CB 1.028 10 residues pruned to eliminate duplicates Z: 34 27.717 2.159 0.896 0.463 0.879 0.485 CB 1.393 34 residues pruned to eliminate duplicates Z: 38 22.113 1.885 0.701 0.464 0.892 0.514 CB 1.319 38 residues pruned to eliminate duplicates Z: 28 21.795 2.157 0.810 0.409 0.852 0.481 CB 1.387 28 residues pruned to eliminate duplicates Z: 28 19.288 2.163 0.526 0.354 0.778 0.444 CA 1.694 28 residues pruned to eliminate duplicates Z: 11 8.655 1.985 0.624 0.437 0.900 0.500 CB 1.008 11 residues pruned to eliminate duplicates Z: 13 15.755 2.063 0.672 0.534 0.917 0.583 CB 1.391 13 residues pruned to eliminate duplicates Z: 68 32.161 2.041 0.653 0.438 0.866 0.612 CB 1.435 68 residues pruned to eliminate duplicates Z: 11 10.654 2.095 0.663 0.383 0.800 0.400 CB 1.369 11 residues pruned to eliminate duplicates Z: 37 24.796 2.039 0.632 0.465 0.861 0.556 CA 1.495 37 residues pruned to eliminate duplicates Z: 7 8.649 1.836 0.608 0.612 1.000 1.000 CA 1.075 7 residues pruned to eliminate duplicates Z: 18 15.073 2.011 0.624 0.479 0.824 0.353 CB 1.388 18 residues pruned to eliminate duplicates Z: 10 12.279 2.025 0.757 0.617 0.889 0.778 CB 1.159 7 residues pruned to eliminate duplicates Z: 8 7.719 1.824 0.471 0.881 1.000 0.857 CB 0.787 Z: 25 10.106 1.898 0.412 0.311 0.833 0.375 CB 1.139 25 residues pruned to eliminate duplicates Z: 16 10.622 1.988 0.449 0.229 0.867 0.467 CB 1.506 16 residues pruned to eliminate duplicates Z: 17 12.319 1.921 0.580 0.535 0.875 0.688 CB 1.120 17 residues pruned to eliminate duplicates Z: 7 9.571 1.937 0.364 0.542 1.000 0.500 CA 1.420 7 residues pruned to eliminate duplicates Z: 14 9.796 1.718 0.458 0.359 0.846 0.538 CB 1.493 14 residues pruned to eliminate duplicates Z: 22 16.713 1.905 0.614 0.391 0.857 0.524 CB 1.553 23 residues pruned to eliminate duplicates Z: 15 12.612 1.956 0.454 0.496 0.929 0.643 CB 1.282 15 residues pruned to eliminate duplicates Z: 28 22.199 2.065 0.749 0.536 0.889 0.593 CB 1.285 28 residues pruned to eliminate duplicates Z: 6 10.056 1.739 0.462 0.838 1.000 0.800 CA 1.322 6 residues pruned to eliminate duplicates Z: 17 18.281 1.934 0.887 0.599 0.875 0.500 CB 1.302 17 residues pruned to eliminate duplicates Z: 9 5.704 1.601 0.442 0.531 0.750 0.500 CB 1.130 Z: 9 5.008 1.502 0.705 0.512 1.000 0.625 CB 0.683 9 residues pruned to eliminate duplicates Z: 24 18.340 2.001 0.785 0.466 0.826 0.565 CB 1.341 24 residues pruned to eliminate duplicates Z: 48 20.884 1.950 0.575 0.458 0.830 0.511 CB 1.247 49 residues pruned to eliminate duplicates Z: 20 13.026 1.918 0.458 0.367 0.895 0.579 CB 1.378 20 residues pruned to eliminate duplicates Z: 28 25.856 2.181 0.945 0.437 0.889 0.519 CB 1.408 28 residues pruned to eliminate duplicates Z: 44 28.461 2.153 0.713 0.484 0.884 0.465 CB 1.353 44 residues pruned to eliminate duplicates Z: 48 33.773 2.218 0.816 0.500 0.872 0.489 CB 1.402 48 residues pruned to eliminate duplicates Z: 26 13.469 1.977 0.738 0.306 0.840 0.400 CB 1.158 26 residues pruned to eliminate duplicates Z: 31 13.179 1.973 0.317 0.457 0.867 0.533 CB 1.116 31 residues pruned to eliminate duplicates Z: 6 12.354 1.989 0.532 0.789 1.000 0.800 CA 1.406 6 residues pruned to eliminate duplicates Z: 16 8.765 1.643 0.624 0.413 0.867 0.467 CB 1.071 16 residues pruned to eliminate duplicates Z: 14 11.123 1.956 0.667 0.543 0.846 0.692 CB 1.072 14 residues pruned to eliminate duplicates Z: 51 36.151 2.181 0.697 0.520 0.940 0.560 CB 1.441 58 residues pruned to eliminate duplicates Z: 12 6.764 1.872 0.244 0.395 0.909 0.545 CB 1.077 12 residues pruned to eliminate duplicates Z: 27 17.078 2.092 1.013 0.392 0.846 0.423 CB 1.054 35 residues pruned to eliminate duplicates Z: 31 26.642 2.134 0.670 0.476 0.900 0.567 CA 1.554 31 residues pruned to eliminate duplicates Z: 25 19.142 2.161 0.660 0.470 0.833 0.583 CB 1.348 25 residues pruned to eliminate duplicates Z: 38 24.769 2.008 0.683 0.391 0.892 0.568 CA 1.516 38 residues pruned to eliminate duplicates Z: 7 8.237 1.708 0.848 0.601 0.833 0.667 CB 1.162 Z: 20 16.668 2.012 0.559 0.545 0.947 0.842 CB 1.232 20 residues pruned to eliminate duplicates Z: 12 16.598 2.159 0.418 0.597 0.909 0.636 CA 1.639 17 residues pruned to eliminate duplicates Z: 17 10.680 1.737 0.418 0.366 0.938 0.562 CB 1.336 17 residues pruned to eliminate duplicates Z: 10 12.219 1.853 0.664 0.607 0.889 0.667 N 1.342 10 residues pruned to eliminate duplicates Z: 27 21.929 2.183 1.004 0.472 0.769 0.462 CB 1.315 27 residues pruned to eliminate duplicates Z: 55 33.894 2.204 0.897 0.496 0.852 0.444 CB 1.301 55 residues pruned to eliminate duplicates Z: 57 32.932 2.046 0.765 0.420 0.893 0.482 CB 1.484 57 residues pruned to eliminate duplicates Z: 10 9.404 1.821 0.506 0.567 0.889 0.667 CB 1.205 10 residues pruned to eliminate duplicates Z: 6 8.323 1.429 0.803 0.875 1.000 0.600 N 1.051 6 residues pruned to eliminate duplicates Z: 23 26.864 2.259 0.878 0.514 0.864 0.591 CB 1.542 23 residues pruned to eliminate duplicates Z: 11 11.004 1.886 0.641 0.529 0.800 0.700 CB 1.366 11 residues pruned to eliminate duplicates Z: 10 10.558 1.922 0.421 0.452 1.000 0.556 N 1.355 10 residues pruned to eliminate duplicates Z: 16 22.102 2.125 0.892 0.448 0.933 0.533 CB 1.603 16 residues pruned to eliminate duplicates Z: 9 3.719 1.491 0.189 0.340 0.875 0.500 CA 1.009 Z: 7 6.929 1.825 0.406 0.787 1.000 0.833 CB 0.857 Z: 7 9.396 1.936 0.596 0.858 1.000 0.833 CB 0.914 7 residues pruned to eliminate duplicates Z: 63 32.103 2.251 0.634 0.421 0.903 0.468 CB 1.332 63 residues pruned to eliminate duplicates Z: 6 10.825 1.870 0.877 0.889 1.000 0.800 CB 0.993 7 residues pruned to eliminate duplicates Z: 52 36.106 2.120 0.969 0.489 0.882 0.569 CB 1.388 41 residues pruned to eliminate duplicates Z: 9 8.803 1.818 0.400 0.283 1.000 0.500 CB 1.562 8 residues pruned to eliminate duplicates Z: 7 8.606 1.885 0.481 0.347 1.000 0.500 CB 1.485 7 residues pruned to eliminate duplicates Z: 27 25.773 2.114 0.844 0.512 0.885 0.538 CB 1.448 27 residues pruned to eliminate duplicates Z: 14 6.229 1.609 0.435 0.476 0.769 0.385 CB 0.997 14 residues pruned to eliminate duplicates Z: 6 5.772 1.774 0.378 0.286 1.000 0.800 CA 1.343 6 residues pruned to eliminate duplicates Z: 13 11.562 1.833 0.472 0.332 1.000 0.500 CB 1.487 12 residues pruned to eliminate duplicates Z: 6 3.306 1.826 0.245 0.356 0.800 0.400 CA 0.950 Z: 8 3.226 1.596 0.226 0.440 0.714 0.286 CB 0.928 Z: 20 18.833 1.914 0.735 0.452 0.947 0.526 CA 1.442 20 residues pruned to eliminate duplicates Z: 19 18.995 2.036 0.764 0.373 0.944 0.722 CA 1.512 19 residues pruned to eliminate duplicates Z: 14 12.668 1.867 0.655 0.596 0.769 0.538 CB 1.349 16 residues pruned to eliminate duplicates Z: 50 29.897 2.101 0.839 0.505 0.898 0.490 CB 1.225 50 residues pruned to eliminate duplicates Z: 11 10.422 1.887 0.571 0.610 0.800 0.500 CB 1.252 11 residues pruned to eliminate duplicates Z: 10 8.519 1.750 0.351 0.840 0.889 0.778 CB 1.008 8 residues pruned to eliminate duplicates Z: 7 3.477 1.656 0.043 0.309 1.000 0.333 N 1.016 Z: 14 7.221 1.745 0.418 0.465 0.923 0.462 CB 0.909 9 residues pruned to eliminate duplicates Z: 7 9.378 1.402 1.158 0.819 1.000 0.833 CB 0.959 7 residues pruned to eliminate duplicates Z: 7 3.926 1.753 0.592 0.336 0.500 0.333 CA 1.375 7 residues pruned to eliminate duplicates Z: 43 16.767 1.909 0.416 0.487 0.833 0.500 CB 1.163 43 residues pruned to eliminate duplicates Z: 35 34.016 2.270 1.040 0.551 0.824 0.588 CB 1.455 35 residues pruned to eliminate duplicates Z: 23 13.205 2.001 0.632 0.463 0.773 0.455 CB 1.159 23 residues pruned to eliminate duplicates Z: 30 30.082 2.184 0.859 0.568 0.897 0.621 CB 1.437 30 residues pruned to eliminate duplicates Z: 8 5.774 1.477 0.524 0.489 0.857 0.571 CA 1.143 Z: 7 8.254 1.901 0.688 0.782 1.000 0.167 CB 0.819 7 residues pruned to eliminate duplicates Z: 9 7.520 1.776 0.331 0.866 1.000 0.500 CB 0.824 9 residues pruned to eliminate duplicates Z: 34 20.444 1.974 0.628 0.363 0.879 0.364 CB 1.461 34 residues pruned to eliminate duplicates Z: 9 7.037 1.862 0.959 0.289 0.875 0.500 CA 0.989 9 residues pruned to eliminate duplicates Z: 67 29.524 2.075 0.690 0.443 0.848 0.500 CB 1.295 67 residues pruned to eliminate duplicates Z: 29 26.151 2.049 0.831 0.428 0.929 0.536 CB 1.528 31 residues pruned to eliminate duplicates Z: 11 11.472 1.836 0.580 0.589 1.000 0.500 CB 1.148 11 residues pruned to eliminate duplicates Z: 8 10.019 1.545 1.175 0.486 1.000 0.857 CB 1.143 Z: 31 29.161 2.106 1.098 0.497 0.900 0.567 CB 1.343 31 residues pruned to eliminate duplicates Z: 29 19.034 1.927 0.696 0.446 0.821 0.500 CB 1.417 29 residues pruned to eliminate duplicates Z: 15 11.255 1.869 0.656 0.418 0.857 0.429 CB 1.235 14 residues pruned to eliminate duplicates Z: 9 11.475 1.996 0.529 0.402 0.875 0.500 CB 1.684 9 residues pruned to eliminate duplicates Z: 28 18.585 1.928 0.682 0.491 0.815 0.556 CA 1.365 28 residues pruned to eliminate duplicates Z: 6 3.406 1.592 0.608 0.542 0.600 0.600 CB 0.952 Z: 7 5.277 1.809 0.610 0.327 0.667 0.333 CB 1.342 7 residues pruned to eliminate duplicates Z: 26 24.209 2.118 0.941 0.508 0.840 0.440 CB 1.391 26 residues pruned to eliminate duplicates Z: 6 2.797 1.479 0.325 0.493 0.800 0.800 CB 0.804 6 residues pruned to eliminate duplicates Z: 12 17.235 1.971 0.793 0.545 1.000 0.909 CB 1.407 Z: 45 33.110 2.255 0.907 0.512 0.909 0.636 CB 1.262 45 residues pruned to eliminate duplicates Z: 16 12.294 1.835 0.613 0.614 0.800 0.467 CB 1.204 15 residues pruned to eliminate duplicates Z: 13 11.731 1.784 0.566 0.489 0.917 0.417 CB 1.337 13 residues pruned to eliminate duplicates Z: 48 32.505 2.232 0.754 0.481 0.872 0.596 CB 1.415 48 residues pruned to eliminate duplicates Z: 24 17.216 2.052 0.784 0.381 0.783 0.478 CB 1.422 24 residues pruned to eliminate duplicates Z: 8 7.972 1.907 0.638 0.477 1.000 0.714 CB 0.987 Z: 15 7.529 1.996 0.454 0.271 0.714 0.500 CB 1.259 15 residues pruned to eliminate duplicates Z: 9 9.169 1.751 0.379 0.913 1.000 1.000 CB 0.950 9 residues pruned to eliminate duplicates Z: 8 3.882 1.566 0.269 0.509 0.857 0.857 CB 0.853 Z: 10 6.508 1.703 0.469 0.772 0.778 0.778 CB 0.877 10 residues pruned to eliminate duplicates Z: 19 19.393 1.939 0.697 0.512 0.944 0.389 CA 1.453 16 residues pruned to eliminate duplicates Z: 54 33.547 2.158 0.687 0.542 0.925 0.509 CB 1.314 54 residues pruned to eliminate duplicates 8 1.979 1.654 0.166 0.260 0.571 0.429 CB 0.893 ? Z: 59 32.982 2.049 0.785 0.416 0.879 0.603 CB 1.471 59 residues pruned to eliminate duplicates Z: 8 14.251 1.945 1.143 0.602 1.000 0.857 CB 1.173 Z: 56 30.303 2.177 0.705 0.410 0.836 0.509 CB 1.446 56 residues pruned to eliminate duplicates Z: 35 27.664 2.007 0.798 0.494 0.941 0.765 CB 1.404 35 residues pruned to eliminate duplicates Z: 29 13.206 1.770 0.575 0.467 0.929 0.536 CB 0.997 27 residues pruned to eliminate duplicates Z: 14 5.217 1.560 0.340 0.542 0.692 0.692 CB 0.960 8 residues pruned to eliminate duplicates Z: 74 35.499 2.178 0.753 0.490 0.822 0.534 CB 1.338 74 residues pruned to eliminate duplicates Z: 43 27.466 2.210 0.729 0.381 0.810 0.405 CB 1.556 43 residues pruned to eliminate duplicates Z: 8 7.543 1.841 0.740 0.834 1.000 0.714 CB 0.667 8 residues pruned to eliminate duplicates Z: 8 2.738 1.659 0.238 0.121 0.857 0.429 CB 0.946 8 residues pruned to eliminate duplicates Z: 9 6.887 1.795 0.088 0.348 1.000 0.625 N 1.469 9 residues pruned to eliminate duplicates Z: 16 8.818 1.753 0.359 0.356 0.867 0.600 CB 1.288 16 residues pruned to eliminate duplicates Z: 10 8.198 1.697 0.694 0.519 0.778 0.667 CA 1.200 10 residues pruned to eliminate duplicates Z: 84 45.048 2.161 0.867 0.462 0.892 0.530 CB 1.430 84 residues pruned to eliminate duplicates Z: 11 9.399 1.621 0.719 0.751 0.900 0.700 CB 0.948 10 residues pruned to eliminate duplicates Z: 12 5.921 1.707 0.418 0.349 0.818 0.545 CB 1.061 12 residues pruned to eliminate duplicates Z: 19 17.366 2.089 0.932 0.524 0.722 0.611 CB 1.372 19 residues pruned to eliminate duplicates Z: 12 13.219 1.890 0.509 0.447 0.909 0.636 CB 1.623 12 residues pruned to eliminate duplicates Z: 35 29.597 2.209 0.742 0.493 0.882 0.441 CB 1.506 35 residues pruned to eliminate duplicates Z: 48 33.855 2.228 0.782 0.485 0.872 0.511 CB 1.447 56 residues pruned to eliminate duplicates Z: 55 30.458 2.152 0.664 0.485 0.889 0.574 CB 1.322 51 residues pruned to eliminate duplicates Z: 28 19.569 1.914 0.713 0.414 0.889 0.593 CB 1.414 28 residues pruned to eliminate duplicates Z: 33 14.924 1.848 0.520 0.324 0.875 0.469 CB 1.302 33 residues pruned to eliminate duplicates Z: 6 3.247 1.269 0.574 0.707 0.800 0.600 CB 0.753 Z: 15 7.266 1.689 0.197 0.569 0.857 0.571 CB 1.048 Z: 8 9.362 1.648 0.894 0.643 1.000 0.571 CB 0.992 Z: 31 15.834 1.934 0.508 0.485 0.900 0.567 CB 1.119 33 residues pruned to eliminate duplicates Z: 31 15.542 1.964 0.412 0.506 0.867 0.500 CB 1.173 31 residues pruned to eliminate duplicates Z: 6 2.508 1.371 -0.251 0.619 1.000 0.800 CB 0.977 Z: 21 19.877 1.828 0.821 0.471 0.900 0.500 CB 1.527 20 residues pruned to eliminate duplicates Z: 7 9.235 1.423 0.818 0.772 1.000 0.833 CA 1.146 Z: 31 25.107 1.967 0.681 0.496 0.933 0.500 CB 1.491 31 residues pruned to eliminate duplicates Z: 8 8.863 1.925 0.483 0.555 0.857 0.857 CB 1.298 8 residues pruned to eliminate duplicates Z: 30 21.403 1.850 0.790 0.454 0.897 0.655 CB 1.403 30 residues pruned to eliminate duplicates Z: 9 10.539 1.812 0.651 0.905 1.000 0.875 CB 0.886 9 residues pruned to eliminate duplicates Z: 8 5.626 1.632 0.338 0.709 1.000 1.000 CB 0.805 Z: 6 4.872 1.715 0.285 0.573 1.000 0.800 CB 0.921 Z: 31 19.292 1.979 0.604 0.522 0.900 0.567 CB 1.206 31 residues pruned to eliminate duplicates Z: 8 3.839 1.203 0.492 0.819 1.000 0.857 CA 0.613 8 residues pruned to eliminate duplicates Z: 45 22.490 1.934 0.630 0.504 0.886 0.545 CB 1.208 45 residues pruned to eliminate duplicates Z: 54 22.956 2.031 0.477 0.428 0.849 0.377 CB 1.333 54 residues pruned to eliminate duplicates Z: 33 14.279 1.868 0.635 0.465 0.812 0.594 CB 1.053 51 residues pruned to eliminate duplicates Z: 19 13.443 1.841 0.606 0.543 0.889 0.333 CB 1.156 19 residues pruned to eliminate duplicates Z: 6 11.111 1.593 1.000 0.821 1.000 0.800 N 1.181 6 residues pruned to eliminate duplicates Z: 8 3.070 1.446 0.417 0.570 0.714 0.286 CB 0.741 Z: 14 14.087 1.882 0.533 0.592 1.000 0.769 CB 1.240 14 residues pruned to eliminate duplicates Z: 9 5.284 1.542 0.274 0.467 0.875 0.625 CB 1.124 Z: 14 8.327 1.658 0.434 0.732 0.846 0.615 CB 0.932 14 residues pruned to eliminate duplicates Z: 16 9.125 1.779 0.678 0.251 0.800 0.400 CB 1.314 16 residues pruned to eliminate duplicates Z: 28 18.591 1.891 0.556 0.557 0.963 0.593 CB 1.195 28 residues pruned to eliminate duplicates Z: 14 10.323 1.757 0.607 0.539 0.846 0.615 CB 1.154 15 residues pruned to eliminate duplicates Z: 14 9.114 1.607 0.575 0.460 0.846 0.385 CA 1.230 14 residues pruned to eliminate duplicates Z: 26 20.088 1.981 0.942 0.469 0.800 0.480 CB 1.347 26 residues pruned to eliminate duplicates Z: 29 17.740 1.974 0.621 0.468 0.857 0.464 CB 1.262 29 residues pruned to eliminate duplicates Z: 7 7.002 2.040 0.058 0.584 0.833 0.500 CA 1.466 7 residues pruned to eliminate duplicates Z: 30 12.740 1.961 0.516 0.272 0.793 0.517 CB 1.300 30 residues pruned to eliminate duplicates Z: 20 15.226 1.936 0.588 0.503 0.895 0.421 CB 1.266 20 residues pruned to eliminate duplicates Z: 6 3.529 1.517 0.639 0.488 1.000 0.600 CB 0.642 6 residues pruned to eliminate duplicates Z: 8 10.451 1.759 0.800 0.873 1.000 0.857 CB 0.909 6 residues pruned to eliminate duplicates Z: 6 4.232 1.648 0.394 0.455 1.000 0.600 CB 0.863 Z: 8 10.472 1.809 0.535 0.685 0.857 0.571 CB 1.404 8 residues pruned to eliminate duplicates Z: 7 9.495 1.831 0.510 0.894 1.000 1.000 CB 1.006 7 residues pruned to eliminate duplicates Z: 18 10.338 1.848 0.424 0.442 0.882 0.353 CB 1.147 18 residues pruned to eliminate duplicates Z: 60 34.617 2.025 0.743 0.451 0.898 0.593 CB 1.495 58 residues pruned to eliminate duplicates Z: 9 12.273 1.913 0.377 0.683 0.875 0.875 CA 1.591 9 residues pruned to eliminate duplicates Z: 35 25.658 2.048 0.731 0.413 0.912 0.529 CB 1.492 35 residues pruned to eliminate duplicates Z: 15 11.949 1.852 0.562 0.564 0.857 0.500 CB 1.211 15 residues pruned to eliminate duplicates Z: 41 32.657 2.220 0.845 0.452 0.900 0.550 CB 1.471 41 residues pruned to eliminate duplicates Z: 15 10.794 1.900 0.450 0.522 0.929 0.429 CB 1.103 19 residues pruned to eliminate duplicates Z: 56 36.159 1.994 0.759 0.447 0.945 0.636 CB 1.553 56 residues pruned to eliminate duplicates Z: 6 5.401 1.704 0.072 0.820 0.800 0.600 CA 1.252 6 residues pruned to eliminate duplicates Z: 6 5.328 1.861 0.088 0.808 1.000 1.000 CB 0.899 6 residues pruned to eliminate duplicates Z: 8 6.960 1.854 0.367 0.863 1.000 0.857 CB 0.761 8 residues pruned to eliminate duplicates Z: 6 5.546 1.691 0.566 0.545 0.800 0.200 CB 1.121 7 residues pruned to eliminate duplicates Z: 26 23.855 2.173 1.014 0.466 0.880 0.480 CB 1.283 26 residues pruned to eliminate duplicates Z: 29 22.653 2.142 0.741 0.400 0.893 0.571 CB 1.429 29 residues pruned to eliminate duplicates Z: 10 7.799 1.758 0.462 0.622 0.778 0.556 CB 1.159 10 residues pruned to eliminate duplicates Z: 11 15.499 1.917 0.633 0.670 1.000 0.700 CB 1.338 11 residues pruned to eliminate duplicates Z: 27 21.917 2.068 0.563 0.531 0.923 0.500 CB 1.396 27 residues pruned to eliminate duplicates Z: 8 7.528 1.833 0.363 0.822 1.000 0.571 CB 0.862 8 residues pruned to eliminate duplicates Z: 7 3.575 1.593 0.258 0.409 0.667 0.333 CB 1.201 Z: 7 2.979 1.634 0.297 0.553 0.667 0.500 CB 0.817 7 residues pruned to eliminate duplicates Z: 6 8.565 1.931 0.351 0.837 0.800 0.800 CA 1.372 6 residues pruned to eliminate duplicates Z: 13 6.218 1.654 0.459 0.570 0.750 0.500 CB 0.927 10 residues pruned to eliminate duplicates Z: 7 5.627 1.619 0.529 0.363 1.000 0.500 CA 1.075 7 residues pruned to eliminate duplicates Z: 22 15.347 2.075 0.697 0.397 0.810 0.619 CB 1.310 22 residues pruned to eliminate duplicates Z: 13 10.043 1.786 0.560 0.630 0.833 0.500 CB 1.105 13 residues pruned to eliminate duplicates Z: 6 4.752 1.500 0.564 0.622 0.800 0.600 CB 1.009 6 residues pruned to eliminate duplicates Z: 15 8.142 1.843 0.422 0.237 0.857 0.571 CB 1.315 15 residues pruned to eliminate duplicates Z: 22 12.692 2.126 0.626 0.413 0.857 0.619 CB 1.024 22 residues pruned to eliminate duplicates Z: 6 4.806 1.274 0.191 0.847 1.000 1.000 O 1.052 Z: 14 13.231 1.814 0.517 0.652 1.000 0.538 CA 1.158 14 residues pruned to eliminate duplicates Z: 12 4.361 1.722 0.511 0.499 0.909 0.636 CB 0.556 12 residues pruned to eliminate duplicates Z: 7 4.255 1.683 -0.230 0.666 0.833 0.500 CB 1.379 Z: 6 3.049 1.656 -0.054 0.533 0.800 0.600 CB 1.054 Z: 10 7.862 1.854 0.350 0.567 0.778 0.667 CA 1.262 10 residues pruned to eliminate duplicates Z: 7 3.154 1.678 -0.196 0.371 0.833 0.333 CB 1.315 5 residues pruned to eliminate duplicates Z: 6 4.458 1.275 0.283 0.827 1.000 1.000 CA 0.918 Z: 14 7.798 1.716 0.340 0.421 1.000 0.385 CB 1.021 14 residues pruned to eliminate duplicates Z: 14 12.635 1.790 0.841 0.446 0.846 0.538 CB 1.328 14 residues pruned to eliminate duplicates Z: 21 8.797 1.803 0.669 0.353 0.800 0.500 CB 0.959 7 residues pruned to eliminate duplicates Z: 17 12.993 2.021 0.572 0.401 0.812 0.562 CA 1.397 17 residues pruned to eliminate duplicates Z: 31 19.067 1.904 0.735 0.441 0.833 0.533 CB 1.344 31 residues pruned to eliminate duplicates Z: 20 22.475 1.963 0.860 0.459 1.000 0.421 CB 1.472 20 residues pruned to eliminate duplicates Z: 8 3.944 1.489 0.399 0.263 0.857 0.286 N 1.094 Z: 7 2.936 1.441 0.527 0.152 0.667 0.500 CB 1.253 Z: 28 11.570 1.937 0.617 0.350 0.704 0.370 CB 1.188 28 residues pruned to eliminate duplicates 6 1.821 1.349 -0.101 0.481 0.800 0.600 CB 0.856 ? 6 1.957 1.396 0.116 0.556 0.800 0.600 CB 0.665 ? Z: 6 7.217 1.616 0.778 0.806 0.800 0.600 N 1.076 6 residues pruned to eliminate duplicates Z: 11 5.540 1.642 0.363 0.464 0.800 0.200 CB 1.015 11 residues pruned to eliminate duplicates Z: 6 4.455 1.622 0.464 0.580 0.600 0.400 C 1.295 6 residues pruned to eliminate duplicates Z: 18 22.786 2.026 0.941 0.492 0.941 0.588 CB 1.506 18 residues pruned to eliminate duplicates Z: 9 11.855 1.860 0.590 0.650 1.000 0.625 CB 1.232 9 residues pruned to eliminate duplicates Z: 24 12.325 1.826 0.607 0.420 0.870 0.391 CB 1.095 24 residues pruned to eliminate duplicates Z: 42 21.537 1.869 0.645 0.555 0.854 0.610 CB 1.214 35 residues pruned to eliminate duplicates Z: 24 11.563 1.808 0.423 0.408 0.913 0.565 CB 1.131 24 residues pruned to eliminate duplicates Z: 12 7.543 1.663 0.334 0.601 0.909 0.818 CB 1.024 12 residues pruned to eliminate duplicates Z: 25 15.159 1.953 0.861 0.394 0.750 0.625 CB 1.270 25 residues pruned to eliminate duplicates Z: 6 3.145 1.528 0.015 0.602 0.800 0.600 CB 1.029 Z: 17 16.840 2.065 0.872 0.430 0.875 0.375 CB 1.338 Z: 19 8.716 1.704 0.342 0.357 0.833 0.556 CB 1.259 19 residues pruned to eliminate duplicates Z: 14 8.397 1.682 0.608 0.456 0.846 0.308 CB 1.064 14 residues pruned to eliminate duplicates Z: 7 4.410 1.469 0.211 0.411 1.000 0.667 N 1.111 Z: 7 8.483 1.512 0.577 0.857 1.000 0.667 N 1.071 7 residues pruned to eliminate duplicates Z: 6 3.074 1.732 -0.279 0.727 1.000 0.800 CB 0.897 Z: 51 27.668 1.974 0.629 0.453 0.920 0.580 CB 1.388 51 residues pruned to eliminate duplicates 6 1.711 1.134 0.139 0.272 0.800 0.400 C 0.959 ? Z: 7 8.877 1.769 0.698 0.734 1.000 0.833 CB 0.977 Z: 29 15.767 1.943 0.522 0.400 0.821 0.500 CB 1.364 29 residues pruned to eliminate duplicates Z: 14 27.085 2.299 1.037 0.562 0.923 0.846 CB 1.636 14 residues pruned to eliminate duplicates Z: 8 13.152 2.076 1.094 0.721 0.857 0.857 CA 1.092 8 residues pruned to eliminate duplicates Z: 14 7.041 1.658 0.720 0.384 0.846 0.538 CB 0.915 14 residues pruned to eliminate duplicates Z: 20 12.032 1.758 0.522 0.440 0.947 0.421 CB 1.159 20 residues pruned to eliminate duplicates Z: 32 26.708 2.021 0.835 0.460 0.903 0.516 CB 1.492 32 residues pruned to eliminate duplicates Z: 15 9.950 1.822 0.530 0.513 0.857 0.429 CB 1.099 15 residues pruned to eliminate duplicates Z: 40 28.273 2.107 0.783 0.485 0.872 0.487 CB 1.403 40 residues pruned to eliminate duplicates Z: 12 14.799 1.980 0.705 0.448 0.909 0.636 N 1.533 12 residues pruned to eliminate duplicates Z: 10 4.033 1.620 0.220 0.330 0.778 0.556 CB 1.054 Z: 11 7.431 1.778 0.372 0.451 0.900 0.500 CA 1.126 11 residues pruned to eliminate duplicates Z: 22 12.359 1.950 0.614 0.421 0.857 0.619 CB 1.086 22 residues pruned to eliminate duplicates Z: 48 20.006 1.953 0.458 0.514 0.872 0.489 CB 1.159 48 residues pruned to eliminate duplicates Z: 11 7.006 1.786 0.429 0.315 0.800 0.400 CA 1.331 11 residues pruned to eliminate duplicates Z: 12 16.231 1.797 1.148 0.580 0.909 0.727 CB 1.292 12 residues pruned to eliminate duplicates Z: 16 18.792 2.014 0.875 0.547 0.867 0.667 CB 1.417 16 residues pruned to eliminate duplicates Z: 20 13.862 1.886 0.568 0.497 0.789 0.474 CB 1.366 20 residues pruned to eliminate duplicates Z: 7 14.905 1.822 0.918 0.844 1.000 1.000 CB 1.295 6 residues pruned to eliminate duplicates Z: 7 8.337 1.623 0.673 0.652 0.833 0.667 CA 1.306 7 residues pruned to eliminate duplicates Z: 34 25.759 2.214 0.804 0.405 0.909 0.606 CB 1.365 34 residues pruned to eliminate duplicates Z: 6 2.549 1.537 0.031 0.235 0.800 0.400 CB 1.223 Z: 19 10.142 1.864 0.607 0.418 0.778 0.667 CB 1.118 19 residues pruned to eliminate duplicates Z: 27 14.307 1.832 0.623 0.477 0.962 0.577 CB 1.004 27 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 20 13.827 1.821 0.580 0.715 0.895 0.474 CB 1.014 20 residues pruned to eliminate duplicates Z: 12 10.511 1.710 0.703 0.709 0.909 0.545 CB 0.990 12 residues pruned to eliminate duplicates Z: 7 10.939 1.904 0.662 0.868 1.000 0.833 CB 1.032 7 residues pruned to eliminate duplicates Z: 12 9.269 1.786 0.609 0.585 1.000 0.636 CB 0.896 12 residues pruned to eliminate duplicates Z: 10 10.080 1.835 0.768 0.810 0.889 0.778 CB 0.889 10 residues pruned to eliminate duplicates Z: 6 10.723 1.981 0.564 0.878 1.000 1.000 CB 1.123 6 residues pruned to eliminate duplicates Z: 7 11.246 1.909 1.032 0.871 1.000 0.833 CB 0.863 7 residues pruned to eliminate duplicates Z: 8 5.255 1.619 0.790 0.304 0.857 0.571 CA 0.994 8 residues pruned to eliminate duplicates Z: 7 2.888 1.730 0.419 0.391 0.667 0.333 CA 0.809 7 residues pruned to eliminate duplicates Z: 12 4.785 1.716 0.200 0.594 0.727 0.455 CB 0.881 12 residues pruned to eliminate duplicates Z: 17 7.753 1.782 0.365 0.671 0.812 0.500 CB 0.837 17 residues pruned to eliminate duplicates Z: 19 9.700 1.725 0.321 0.719 0.889 0.611 CB 0.926 19 residues pruned to eliminate duplicates Z: 7 4.861 2.018 0.402 0.258 0.833 0.333 CB 1.110 7 residues pruned to eliminate duplicates Z: 8 4.620 1.783 0.737 0.310 0.714 0.286 CB 0.974 8 residues pruned to eliminate duplicates Z: 13 9.389 1.878 0.616 0.496 0.917 0.750 CB 0.979 13 residues pruned to eliminate duplicates Z: 6 5.188 1.848 0.576 0.299 0.800 0.800 CA 1.246 6 residues pruned to eliminate duplicates Z: 31 24.219 1.986 0.742 0.554 0.933 0.400 CB 1.299 46 residues pruned to eliminate duplicates Z: 8 5.447 1.534 0.455 0.546 1.000 0.714 CA 0.882 8 residues pruned to eliminate duplicates Z: 18 19.540 2.043 0.578 0.542 0.941 0.529 CA 1.498 18 residues pruned to eliminate duplicates Z: 21 24.006 2.005 0.770 0.540 0.950 0.350 CB 1.530 16 residues pruned to eliminate duplicates Z: 6 3.876 1.722 0.378 0.129 1.000 0.000 CA 1.162 6 residues pruned to eliminate duplicates Z: 9 8.919 2.030 0.605 0.508 0.875 0.375 CB 1.097 9 residues pruned to eliminate duplicates Z: 26 18.183 1.957 0.893 0.441 0.840 0.360 CB 1.242 14 residues pruned to eliminate duplicates Z: 6 3.633 1.552 0.671 0.221 0.800 0.200 N 1.086 6 residues pruned to eliminate duplicates Z: 19 13.662 1.918 0.841 0.371 0.833 0.556 CB 1.257 19 residues pruned to eliminate duplicates Z: 6 4.634 1.563 0.579 0.320 1.000 0.600 N 1.024 6 residues pruned to eliminate duplicates Z: 18 16.578 2.034 0.855 0.428 0.824 0.412 CB 1.395 18 residues pruned to eliminate duplicates Z: 18 17.843 2.014 0.975 0.425 0.882 0.647 CB 1.333 18 residues pruned to eliminate duplicates Z: 9 9.370 1.786 0.752 0.756 1.000 0.750 CB 0.843 7 residues pruned to eliminate duplicates Z: 7 7.399 1.869 0.353 0.823 0.833 0.667 CB 1.083 7 residues pruned to eliminate duplicates Z: 9 12.300 1.824 0.929 0.780 1.000 0.750 CB 0.966 12 residues pruned to eliminate duplicates Z: 8 10.868 1.771 0.713 0.888 1.000 0.857 CA 0.975 8 residues pruned to eliminate duplicates Z: 10 11.022 1.790 0.873 0.710 1.000 0.778 CB 0.906 10 residues pruned to eliminate duplicates Z: 10 10.966 1.710 0.820 0.783 1.000 0.778 CB 0.915 10 residues pruned to eliminate duplicates Z: 40 26.328 2.031 0.724 0.420 0.872 0.487 CA 1.501 41 residues pruned to eliminate duplicates Z: 7 6.874 1.467 0.807 0.435 1.000 0.500 CB 1.132 7 residues pruned to eliminate duplicates Z: 39 25.623 2.002 0.715 0.388 0.947 0.500 CB 1.439 39 residues pruned to eliminate duplicates Z: 10 6.470 1.772 0.708 0.444 0.778 0.444 CB 0.970 10 residues pruned to eliminate duplicates Z: 13 7.116 1.882 0.331 0.467 0.750 0.583 CB 1.131 13 residues pruned to eliminate duplicates Z: 57 34.322 2.022 0.794 0.433 0.893 0.571 CB 1.518 57 residues pruned to eliminate duplicates Z: 38 24.425 2.052 0.650 0.436 0.811 0.568 CB 1.562 38 residues pruned to eliminate duplicates Z: 39 25.362 2.017 0.770 0.408 0.868 0.500 CB 1.462 39 residues pruned to eliminate duplicates Z: 58 28.045 2.034 0.720 0.376 0.860 0.439 CB 1.410 58 residues pruned to eliminate duplicates Z: 58 31.125 2.018 0.750 0.431 0.860 0.561 CB 1.458 58 residues pruned to eliminate duplicates Z: 22 13.765 1.935 0.595 0.369 0.762 0.619 CB 1.471 22 residues pruned to eliminate duplicates Z: 24 19.155 2.026 0.663 0.401 0.870 0.565 CB 1.513 24 residues pruned to eliminate duplicates Z: 36 25.942 1.995 0.823 0.431 0.886 0.571 CA 1.461 36 residues pruned to eliminate duplicates Z: 24 19.590 2.069 0.693 0.434 0.826 0.565 CB 1.511 24 residues pruned to eliminate duplicates Z: 29 20.700 1.987 0.729 0.377 0.893 0.500 CA 1.454 29 residues pruned to eliminate duplicates Z: 38 27.417 2.061 0.827 0.437 0.811 0.568 CB 1.575 38 residues pruned to eliminate duplicates Z: 34 27.808 2.062 0.764 0.428 0.909 0.515 CA 1.577 34 residues pruned to eliminate duplicates Z: 35 24.011 2.043 0.741 0.352 0.882 0.588 CA 1.540 35 residues pruned to eliminate duplicates Z: 38 28.768 2.057 0.737 0.446 0.892 0.568 CB 1.570 38 residues pruned to eliminate duplicates Z: 58 37.184 2.056 0.907 0.459 0.877 0.632 CB 1.493 58 residues pruned to eliminate duplicates Z: 35 25.765 2.081 0.735 0.390 0.882 0.618 CB 1.558 35 residues pruned to eliminate duplicates Z: 26 16.685 1.819 0.827 0.347 0.880 0.520 CA 1.347 26 residues pruned to eliminate duplicates Z: 36 27.121 2.061 0.803 0.409 0.914 0.514 CB 1.484 36 residues pruned to eliminate duplicates Z: 39 23.281 2.018 0.523 0.409 0.868 0.474 CA 1.557 39 residues pruned to eliminate duplicates Z: 22 20.444 2.051 0.736 0.358 0.952 0.714 CB 1.533 22 residues pruned to eliminate duplicates Z: 34 20.979 2.021 0.572 0.428 0.848 0.697 CB 1.459 34 residues pruned to eliminate duplicates Z: 36 24.704 2.033 0.625 0.428 0.914 0.600 CA 1.489 36 residues pruned to eliminate duplicates Z: 36 25.955 2.051 0.822 0.386 0.886 0.543 CA 1.496 36 residues pruned to eliminate duplicates Z: 36 28.508 2.027 0.859 0.456 0.914 0.600 CB 1.463 36 residues pruned to eliminate duplicates Z: 58 31.680 2.054 0.745 0.417 0.860 0.579 CB 1.485 58 residues pruned to eliminate duplicates Z: 46 36.721 2.072 0.833 0.444 0.956 0.644 CA 1.597 46 residues pruned to eliminate duplicates Z: 79 33.112 2.022 0.692 0.417 0.833 0.564 CB 1.434 79 residues pruned to eliminate duplicates Z: 14 18.167 2.044 0.582 0.570 0.846 0.692 CA 1.722 14 residues pruned to eliminate duplicates Z: 38 25.403 2.048 0.619 0.438 0.865 0.595 CA 1.552 38 residues pruned to eliminate duplicates Z: 66 32.971 2.031 0.728 0.447 0.877 0.569 CB 1.404 66 residues pruned to eliminate duplicates Z: 82 36.508 2.031 0.697 0.461 0.877 0.654 CB 1.397 82 residues pruned to eliminate duplicates Z: 58 34.020 2.021 0.826 0.403 0.895 0.667 CB 1.512 58 residues pruned to eliminate duplicates Z: 27 24.008 1.948 1.033 0.465 0.923 0.577 CB 1.334 27 residues pruned to eliminate duplicates Z: 29 22.203 1.977 0.905 0.425 0.821 0.571 CB 1.466 29 residues pruned to eliminate duplicates Z: 27 27.518 1.998 0.913 0.458 0.962 0.692 CB 1.533 27 residues pruned to eliminate duplicates Z: 68 38.292 1.990 0.823 0.465 0.910 0.627 CB 1.467 68 residues pruned to eliminate duplicates Z: 20 20.120 1.998 0.863 0.400 0.947 0.474 CB 1.454 20 residues pruned to eliminate duplicates Z: 40 26.248 1.947 0.653 0.469 0.923 0.641 CB 1.459 40 residues pruned to eliminate duplicates Z: 36 18.398 1.933 0.616 0.403 0.857 0.514 CB 1.287 36 residues pruned to eliminate duplicates Z: 41 18.251 1.904 0.559 0.377 0.875 0.450 CB 1.267 41 residues pruned to eliminate duplicates Z: 66 34.547 2.040 0.720 0.431 0.877 0.585 CB 1.496 66 residues pruned to eliminate duplicates Z: 93 37.205 2.021 0.697 0.432 0.880 0.554 CB 1.378 93 residues pruned to eliminate duplicates Z: 67 30.056 1.999 0.663 0.480 0.864 0.606 CB 1.315 67 residues pruned to eliminate duplicates Z: 27 21.642 1.975 0.772 0.464 0.885 0.538 CB 1.423 27 residues pruned to eliminate duplicates Z: 38 17.309 1.896 0.624 0.383 0.865 0.568 CB 1.210 38 residues pruned to eliminate duplicates Z: 37 18.890 1.969 0.698 0.429 0.778 0.611 CB 1.304 37 residues pruned to eliminate duplicates Z: 16 20.761 2.050 0.779 0.522 1.000 0.733 CA 1.438 16 residues pruned to eliminate duplicates Z: 29 21.694 1.999 0.909 0.402 0.929 0.536 CB 1.283 29 residues pruned to eliminate duplicates Z: 24 13.655 1.889 0.488 0.442 0.826 0.609 CB 1.302 24 residues pruned to eliminate duplicates Z: 25 18.688 1.956 0.685 0.463 0.833 0.542 CB 1.443 25 residues pruned to eliminate duplicates Z: 46 23.896 1.924 0.768 0.371 0.911 0.556 CB 1.319 46 residues pruned to eliminate duplicates Z: 42 28.559 2.035 0.844 0.432 0.829 0.610 CB 1.539 42 residues pruned to eliminate duplicates Z: 40 15.060 1.864 0.398 0.397 0.872 0.462 CB 1.183 40 residues pruned to eliminate duplicates Z: 44 26.705 1.990 0.721 0.469 0.860 0.674 CB 1.426 44 residues pruned to eliminate duplicates Z: 78 33.812 2.003 0.729 0.411 0.883 0.610 CB 1.382 78 residues pruned to eliminate duplicates Z: 99 39.429 2.014 0.645 0.459 0.888 0.561 CB 1.412 101 residues pruned to eliminate duplicates Z: 7 5.298 1.449 0.559 0.510 1.000 0.333 CA 0.949 7 residues pruned to eliminate duplicates Z: 33 15.965 1.991 0.626 0.499 0.781 0.469 CB 1.117 33 residues pruned to eliminate duplicates Z: 27 16.366 1.978 0.525 0.513 0.846 0.500 CB 1.241 27 residues pruned to eliminate duplicates Z: 49 21.679 1.943 0.528 0.522 0.854 0.479 CB 1.207 49 residues pruned to eliminate duplicates Z: 34 18.360 1.975 0.576 0.503 0.879 0.515 CB 1.165 34 residues pruned to eliminate duplicates Z: 24 15.213 1.983 0.522 0.505 0.957 0.609 CB 1.093 24 residues pruned to eliminate duplicates Z: 56 24.360 1.961 0.667 0.456 0.873 0.527 CB 1.205 56 residues pruned to eliminate duplicates Z: 55 27.539 1.962 0.743 0.490 0.870 0.519 CB 1.272 55 residues pruned to eliminate duplicates Z: 92 37.642 2.006 0.694 0.442 0.890 0.538 CB 1.385 92 residues pruned to eliminate duplicates Z: 49 24.480 1.941 0.682 0.516 0.917 0.583 CB 1.162 48 residues pruned to eliminate duplicates Z: 6 2.495 1.566 0.267 0.259 0.800 0.400 CB 0.926 6 residues pruned to eliminate duplicates Z: 43 24.500 1.937 0.643 0.541 0.976 0.452 CB 1.169 43 residues pruned to eliminate duplicates Z: 11 7.051 1.991 0.937 0.419 0.800 0.300 CB 0.786 11 residues pruned to eliminate duplicates Z: 25 17.473 1.909 0.694 0.543 1.000 0.708 CB 1.058 27 residues pruned to eliminate duplicates Z: 6 4.622 1.798 0.384 0.460 0.800 0.200 CA 1.081 5 residues pruned to eliminate duplicates Z: 6 4.979 1.570 0.435 0.430 1.000 0.600 CA 1.063 6 residues pruned to eliminate duplicates Z: 13 15.867 2.001 0.623 0.544 1.000 0.500 CB 1.351 13 residues pruned to eliminate duplicates Z: 36 26.051 1.964 0.852 0.455 0.914 0.600 CB 1.387 36 residues pruned to eliminate duplicates Z: 13 18.172 1.949 0.877 0.588 1.000 0.583 CB 1.318 13 residues pruned to eliminate duplicates Z: 49 27.145 1.991 0.793 0.467 0.833 0.667 CB 1.362 49 residues pruned to eliminate duplicates Z: 15 15.067 1.854 0.830 0.541 0.857 0.571 CB 1.330 15 residues pruned to eliminate duplicates Z: 13 15.992 1.964 0.721 0.565 1.000 0.583 CB 1.283 13 residues pruned to eliminate duplicates Z: 12 14.044 2.016 0.805 0.515 0.818 0.636 CA 1.401 12 residues pruned to eliminate duplicates Z: 11 15.284 2.052 0.624 0.516 1.000 0.600 CB 1.427 11 residues pruned to eliminate duplicates Z: 29 16.299 1.958 0.721 0.406 0.750 0.429 CB 1.345 29 residues pruned to eliminate duplicates Z: 21 12.381 1.843 0.428 0.638 0.950 0.650 CB 0.973 21 residues pruned to eliminate duplicates Z: 17 9.607 1.861 0.389 0.594 0.750 0.500 CB 1.133 17 residues pruned to eliminate duplicates Z: 42 29.652 2.103 0.932 0.517 0.878 0.585 CB 1.277 42 residues pruned to eliminate duplicates Z: 17 15.579 1.932 0.731 0.677 0.875 0.562 CB 1.131 17 residues pruned to eliminate duplicates Z: 8 12.181 1.825 0.763 0.879 1.000 1.000 CB 1.038 8 residues pruned to eliminate duplicates Z: 9 4.929 1.825 0.521 0.764 0.875 0.750 CB 0.568 9 residues pruned to eliminate duplicates Z: 11 9.272 1.760 0.846 0.680 0.900 0.600 CB 0.849 11 residues pruned to eliminate duplicates Z: 23 11.626 1.639 0.673 0.654 0.864 0.500 CB 0.906 24 residues pruned to eliminate duplicates Z: 9 10.097 1.714 0.783 0.801 0.875 0.625 CB 1.026 9 residues pruned to eliminate duplicates Z: 10 8.873 1.707 0.492 0.822 1.000 0.667 CB 0.879 10 residues pruned to eliminate duplicates Z: 8 9.027 1.644 0.931 0.758 1.000 0.571 CB 0.855 8 residues pruned to eliminate duplicates Z: 49 28.638 2.018 0.783 0.438 0.875 0.500 CB 1.399 49 residues pruned to eliminate duplicates Z: 23 17.643 1.907 0.711 0.394 0.864 0.409 CB 1.493 23 residues pruned to eliminate duplicates Z: 8 14.982 2.016 0.818 0.597 1.000 0.857 CA 1.408 8 residues pruned to eliminate duplicates Z: 24 16.172 1.919 0.493 0.441 0.957 0.609 CB 1.308 24 residues pruned to eliminate duplicates Z: 23 18.598 2.033 0.689 0.408 0.955 0.591 CB 1.332 23 residues pruned to eliminate duplicates Z: 38 22.165 1.843 0.772 0.403 0.946 0.541 CB 1.306 38 residues pruned to eliminate duplicates Z: 12 10.733 1.918 0.585 0.434 0.909 0.455 CB 1.254 12 residues pruned to eliminate duplicates Z: 21 14.546 1.904 0.742 0.422 0.850 0.350 CB 1.252 21 residues pruned to eliminate duplicates Z: 22 21.395 1.962 0.766 0.438 0.952 0.571 CB 1.509 22 residues pruned to eliminate duplicates Z: 21 12.611 1.905 0.637 0.391 0.750 0.450 CB 1.352 21 residues pruned to eliminate duplicates Z: 28 14.102 1.924 0.535 0.345 0.926 0.481 CB 1.175 28 residues pruned to eliminate duplicates Z: 13 7.925 1.960 0.298 0.315 0.833 0.417 CB 1.324 13 residues pruned to eliminate duplicates Z: 38 17.955 1.920 0.605 0.406 0.865 0.514 CB 1.223 38 residues pruned to eliminate duplicates Z: 46 23.457 2.064 0.618 0.336 0.889 0.444 CB 1.409 46 residues pruned to eliminate duplicates Z: 14 10.861 1.979 0.690 0.337 0.769 0.538 CB 1.399 14 residues pruned to eliminate duplicates Z: 11 9.481 1.918 0.566 0.340 0.800 0.400 CB 1.485 11 residues pruned to eliminate duplicates Z: 22 14.661 1.941 0.763 0.455 0.810 0.476 CB 1.209 22 residues pruned to eliminate duplicates Z: 21 13.968 2.042 0.548 0.440 0.800 0.500 CB 1.313 21 residues pruned to eliminate duplicates Z: 25 15.545 1.914 0.609 0.355 0.917 0.542 CB 1.315 25 residues pruned to eliminate duplicates Z: 16 7.863 1.931 0.257 0.351 0.867 0.467 CB 1.134 16 residues pruned to eliminate duplicates Z: 28 15.880 1.999 0.503 0.332 0.963 0.630 CB 1.270 28 residues pruned to eliminate duplicates Z: 49 23.903 2.064 0.642 0.401 0.896 0.604 CB 1.261 49 residues pruned to eliminate duplicates Z: 21 13.485 1.817 0.847 0.269 0.950 0.500 CB 1.230 21 residues pruned to eliminate duplicates Z: 19 6.917 1.793 0.491 0.237 0.833 0.389 CB 0.993 19 residues pruned to eliminate duplicates Z: 10 18.852 2.038 0.856 0.544 1.000 0.556 CB 1.592 10 residues pruned to eliminate duplicates Z: 57 33.099 2.134 0.815 0.391 0.929 0.518 CB 1.380 57 residues pruned to eliminate duplicates Z: 12 13.206 2.008 0.698 0.418 1.000 0.636 CB 1.272 12 residues pruned to eliminate duplicates Z: 23 30.461 2.261 1.098 0.477 0.864 0.591 CB 1.623 23 residues pruned to eliminate duplicates Z: 23 28.355 2.239 0.931 0.519 0.818 0.636 CB 1.677 23 residues pruned to eliminate duplicates Z: 35 22.079 2.092 0.723 0.319 0.824 0.529 CB 1.558 35 residues pruned to eliminate duplicates Z: 26 25.747 2.225 0.903 0.431 0.880 0.640 CB 1.485 26 residues pruned to eliminate duplicates Z: 27 22.500 2.113 0.785 0.448 0.885 0.538 CB 1.395 27 residues pruned to eliminate duplicates Z: 46 27.485 2.129 0.850 0.350 0.844 0.556 CB 1.449 46 residues pruned to eliminate duplicates Z: 27 24.391 2.170 0.929 0.420 0.846 0.538 CB 1.468 27 residues pruned to eliminate duplicates Z: 35 28.264 2.165 0.928 0.390 0.882 0.559 CB 1.479 35 residues pruned to eliminate duplicates Z: 27 24.661 2.224 0.802 0.454 0.885 0.615 CB 1.430 27 residues pruned to eliminate duplicates Z: 28 29.222 2.173 1.012 0.451 0.926 0.593 CB 1.462 28 residues pruned to eliminate duplicates Z: 94 38.451 2.145 0.671 0.424 0.871 0.484 CB 1.383 94 residues pruned to eliminate duplicates Z: 36 30.284 2.145 0.981 0.464 0.914 0.543 CB 1.367 36 residues pruned to eliminate duplicates Z: 59 32.814 2.067 0.913 0.433 0.879 0.552 CB 1.328 59 residues pruned to eliminate duplicates Z: 35 32.183 2.243 0.973 0.419 0.941 0.500 CB 1.442 35 residues pruned to eliminate duplicates Z: 26 22.792 2.145 0.815 0.467 0.880 0.560 CB 1.376 26 residues pruned to eliminate duplicates Z: 26 32.514 2.187 1.099 0.475 0.960 0.600 CB 1.513 26 residues pruned to eliminate duplicates Z: 12 20.244 2.124 0.998 0.521 1.000 0.727 CB 1.409 12 residues pruned to eliminate duplicates Z: 43 29.280 2.198 0.771 0.427 0.881 0.476 CB 1.421 43 residues pruned to eliminate duplicates Z: 22 17.255 2.133 0.792 0.336 0.905 0.476 CB 1.303 22 residues pruned to eliminate duplicates Z: 42 29.104 2.209 0.864 0.427 0.902 0.561 CB 1.318 42 residues pruned to eliminate duplicates Z: 37 30.588 2.150 1.000 0.406 0.917 0.639 CB 1.427 37 residues pruned to eliminate duplicates Z: 34 27.867 2.155 1.010 0.445 0.818 0.545 CB 1.448 34 residues pruned to eliminate duplicates Z: 11 14.946 2.194 1.072 0.400 0.900 0.600 CB 1.283 11 residues pruned to eliminate duplicates Z: 10 14.740 2.167 1.292 0.423 0.778 0.556 CA 1.378 10 residues pruned to eliminate duplicates Z: 41 27.226 2.064 0.834 0.462 0.875 0.550 CB 1.351 41 residues pruned to eliminate duplicates Z: 50 28.607 2.225 0.825 0.418 0.816 0.612 CB 1.343 50 residues pruned to eliminate duplicates Z: 16 16.311 2.173 0.810 0.425 0.800 0.667 CA 1.447 16 residues pruned to eliminate duplicates Z: 65 42.397 2.278 0.780 0.473 0.875 0.547 CB 1.535 65 residues pruned to eliminate duplicates Z: 16 15.224 2.101 0.794 0.460 0.800 0.600 CA 1.358 16 residues pruned to eliminate duplicates Z: 58 35.748 2.267 0.703 0.479 0.895 0.579 CB 1.400 58 residues pruned to eliminate duplicates Z: 51 30.718 2.232 0.735 0.464 0.820 0.500 CB 1.418 51 residues pruned to eliminate duplicates Z: 34 30.600 2.238 1.042 0.511 0.848 0.606 CB 1.359 34 residues pruned to eliminate duplicates Z: 20 13.618 2.144 0.545 0.386 0.789 0.526 CB 1.348 20 residues pruned to eliminate duplicates Z: 65 43.605 2.278 0.824 0.512 0.875 0.516 CB 1.482 65 residues pruned to eliminate duplicates Z: 20 15.730 2.110 0.718 0.438 0.789 0.526 CB 1.345 20 residues pruned to eliminate duplicates Z: 100 45.489 2.204 0.828 0.465 0.859 0.515 CB 1.370 100 residues pruned to eliminate duplicates Z: 25 21.296 2.185 0.652 0.483 0.833 0.667 CB 1.471 25 residues pruned to eliminate duplicates Z: 35 23.678 2.183 0.544 0.406 0.882 0.588 CB 1.507 35 residues pruned to eliminate duplicates Z: 19 8.773 1.893 0.549 0.387 0.667 0.500 CA 1.192 19 residues pruned to eliminate duplicates Z: 34 27.762 2.314 0.674 0.472 0.848 0.606 CB 1.512 34 residues pruned to eliminate duplicates Z: 22 11.818 2.060 0.443 0.461 0.857 0.571 CB 1.053 22 residues pruned to eliminate duplicates Z: 62 34.958 2.254 0.730 0.417 0.885 0.443 CB 1.414 62 residues pruned to eliminate duplicates Z: 47 30.825 2.266 0.666 0.457 0.870 0.478 CB 1.446 47 residues pruned to eliminate duplicates Z: 49 32.239 2.261 0.703 0.480 0.854 0.542 CB 1.445 49 residues pruned to eliminate duplicates Z: 60 37.049 2.252 0.803 0.437 0.881 0.508 CB 1.439 60 residues pruned to eliminate duplicates Z: 33 28.725 2.301 0.869 0.459 0.875 0.594 CB 1.407 33 residues pruned to eliminate duplicates Z: 22 23.702 2.278 0.538 0.531 0.952 0.619 CB 1.503 22 residues pruned to eliminate duplicates Z: 76 36.066 2.112 0.695 0.405 0.893 0.507 CB 1.439 76 residues pruned to eliminate duplicates Z: 38 27.608 2.173 0.740 0.458 0.865 0.486 CB 1.449 38 residues pruned to eliminate duplicates Z: 31 34.055 2.373 0.874 0.525 0.900 0.600 CB 1.517 31 residues pruned to eliminate duplicates Z: 66 39.840 2.274 0.913 0.422 0.831 0.508 CB 1.483 66 residues pruned to eliminate duplicates Z: 47 35.516 2.265 0.811 0.465 0.913 0.522 CB 1.449 47 residues pruned to eliminate duplicates Z: 44 34.965 2.228 0.844 0.475 0.930 0.581 CB 1.431 44 residues pruned to eliminate duplicates Z: 49 37.239 2.228 0.861 0.511 0.938 0.604 CB 1.368 49 residues pruned to eliminate duplicates Z: 29 23.431 2.045 0.625 0.516 0.964 0.571 CB 1.360 29 residues pruned to eliminate duplicates Z: 61 40.763 2.240 0.878 0.481 0.900 0.583 CB 1.416 61 residues pruned to eliminate duplicates Z: 7 16.196 2.489 0.853 0.495 0.833 0.500 CB 1.729 7 residues pruned to eliminate duplicates Z: 70 33.996 2.161 0.800 0.448 0.884 0.565 CB 1.255 70 residues pruned to eliminate duplicates Z: 34 32.363 2.301 0.888 0.497 0.848 0.485 CB 1.533 34 residues pruned to eliminate duplicates Z: 48 45.688 2.308 0.902 0.544 0.936 0.574 CB 1.553 48 residues pruned to eliminate duplicates Z: 30 19.309 1.962 0.755 0.395 0.897 0.552 CB 1.298 30 residues pruned to eliminate duplicates Z: 60 38.391 2.229 0.899 0.454 0.864 0.492 CB 1.432 60 residues pruned to eliminate duplicates Z: 32 39.009 2.332 0.998 0.551 0.903 0.548 CB 1.584 32 residues pruned to eliminate duplicates Z: 53 36.671 2.252 0.807 0.508 0.904 0.596 CB 1.372 53 residues pruned to eliminate duplicates Z: 20 15.684 2.056 0.812 0.427 0.789 0.368 CB 1.319 20 residues pruned to eliminate duplicates Z: 59 33.644 2.184 0.875 0.451 0.862 0.448 CB 1.315 59 residues pruned to eliminate duplicates Z: 29 19.980 2.102 0.718 0.461 0.857 0.500 CB 1.269 29 residues pruned to eliminate duplicates Z: 29 29.687 2.237 0.898 0.490 0.893 0.500 CB 1.494 29 residues pruned to eliminate duplicates Z: 48 35.748 2.207 0.736 0.467 0.936 0.574 CB 1.503 48 residues pruned to eliminate duplicates Z: 20 18.344 2.067 0.834 0.471 0.895 0.474 CB 1.278 20 residues pruned to eliminate duplicates Z: 25 21.483 2.183 0.766 0.460 0.833 0.500 CB 1.422 25 residues pruned to eliminate duplicates Z: 59 39.204 2.268 0.875 0.455 0.879 0.569 CB 1.441 59 residues pruned to eliminate duplicates Z: 15 23.661 2.158 1.002 0.544 0.929 0.643 CB 1.509 15 residues pruned to eliminate duplicates Z: 69 34.690 2.198 0.814 0.459 0.809 0.500 CB 1.360 69 residues pruned to eliminate duplicates Z: 35 30.069 2.152 1.043 0.490 0.882 0.500 CB 1.342 35 residues pruned to eliminate duplicates Z: 26 20.038 2.005 1.027 0.424 0.800 0.320 CB 1.335 26 residues pruned to eliminate duplicates Z: 61 36.362 2.219 0.840 0.448 0.850 0.583 CB 1.428 61 residues pruned to eliminate duplicates Z: 10 12.411 1.952 0.741 0.492 0.889 0.444 CB 1.381 10 residues pruned to eliminate duplicates Z: 8 4.646 1.633 0.422 0.525 0.857 0.714 CA 0.861 8 residues pruned to eliminate duplicates Z: 28 16.512 1.786 0.550 0.471 0.926 0.556 CB 1.276 28 residues pruned to eliminate duplicates Z: 11 10.730 1.864 0.622 0.534 0.900 0.600 CB 1.206 11 residues pruned to eliminate duplicates Z: 10 11.886 1.931 0.712 0.536 0.889 0.556 CB 1.301 10 residues pruned to eliminate duplicates Z: 9 7.013 1.871 0.500 0.338 0.875 0.625 CA 1.205 9 residues pruned to eliminate duplicates Z: 23 14.840 1.882 0.763 0.387 0.818 0.409 CB 1.315 23 residues pruned to eliminate duplicates Z: 20 14.600 1.833 0.775 0.406 0.842 0.421 CA 1.350 20 residues pruned to eliminate duplicates Z: 35 23.242 2.000 0.669 0.370 0.912 0.529 CB 1.507 35 residues pruned to eliminate duplicates Z: 37 20.998 1.968 0.604 0.364 0.944 0.500 CB 1.359 37 residues pruned to eliminate duplicates Z: 38 16.494 1.865 0.413 0.390 0.865 0.486 CB 1.336 38 residues pruned to eliminate duplicates Z: 23 11.888 1.808 0.547 0.358 0.864 0.500 CB 1.223 23 residues pruned to eliminate duplicates Z: 11 8.496 1.818 0.322 0.298 1.000 0.500 N 1.400 11 residues pruned to eliminate duplicates Z: 20 15.565 1.960 0.666 0.429 0.842 0.526 CB 1.398 20 residues pruned to eliminate duplicates Z: 25 20.639 2.031 0.749 0.381 0.875 0.458 CB 1.538 25 residues pruned to eliminate duplicates Z: 27 21.839 2.018 0.609 0.414 0.923 0.654 CB 1.563 27 residues pruned to eliminate duplicates Z: 34 23.704 2.028 0.719 0.436 0.909 0.576 CB 1.391 34 residues pruned to eliminate duplicates Z: 36 23.814 2.022 0.638 0.446 0.886 0.629 CB 1.451 36 residues pruned to eliminate duplicates Z: 39 22.159 1.927 0.738 0.402 0.895 0.579 CB 1.330 39 residues pruned to eliminate duplicates Z: 35 23.255 2.002 0.713 0.437 0.882 0.618 CB 1.406 35 residues pruned to eliminate duplicates Z: 26 20.242 1.980 0.919 0.362 0.920 0.480 CB 1.343 26 residues pruned to eliminate duplicates Z: 22 16.363 2.020 0.701 0.379 0.905 0.571 CB 1.306 22 residues pruned to eliminate duplicates Z: 37 19.341 1.997 0.563 0.390 0.861 0.639 CB 1.347 37 residues pruned to eliminate duplicates Z: 36 20.072 1.960 0.608 0.426 0.829 0.600 CB 1.403 36 residues pruned to eliminate duplicates Z: 29 19.824 2.002 0.626 0.367 0.857 0.607 CB 1.549 29 residues pruned to eliminate duplicates Z: 14 15.150 2.048 0.509 0.412 0.923 0.538 CB 1.615 14 residues pruned to eliminate duplicates Z: 31 19.086 1.969 0.732 0.365 0.867 0.600 CB 1.364 31 residues pruned to eliminate duplicates Z: 24 19.925 1.956 0.806 0.425 1.000 0.565 CB 1.272 24 residues pruned to eliminate duplicates Z: 20 15.460 1.947 0.602 0.474 0.895 0.632 CB 1.304 20 residues pruned to eliminate duplicates Z: 25 22.039 2.022 0.825 0.419 0.875 0.625 CB 1.515 25 residues pruned to eliminate duplicates Z: 36 24.611 2.004 0.702 0.457 0.886 0.743 CB 1.439 36 residues pruned to eliminate duplicates Z: 36 24.460 2.009 0.734 0.436 0.914 0.714 CB 1.386 36 residues pruned to eliminate duplicates Z: 36 25.956 1.997 0.862 0.400 0.943 0.543 CB 1.391 36 residues pruned to eliminate duplicates Z: 11 5.738 1.663 0.319 0.568 0.700 0.500 CB 1.106 11 residues pruned to eliminate duplicates Z: 10 5.127 1.648 0.373 0.597 0.778 0.556 CB 0.885 10 residues pruned to eliminate duplicates Z: 6 5.476 1.759 0.425 0.646 0.800 0.600 CA 1.066 6 residues pruned to eliminate duplicates Z: 11 5.069 1.630 0.636 0.455 0.800 0.400 CB 0.787 11 residues pruned to eliminate duplicates Z: 9 4.597 1.705 0.265 0.625 0.625 0.500 CA 1.071 9 residues pruned to eliminate duplicates Z: 10 5.421 1.752 0.316 0.594 0.667 0.444 CB 1.075 10 residues pruned to eliminate duplicates Z: 7 5.562 1.644 0.420 0.522 0.833 0.500 CB 1.141 7 residues pruned to eliminate duplicates Z: 15 8.017 1.578 0.539 0.533 0.857 0.500 CB 0.997 16 residues pruned to eliminate duplicates Z: 7 7.440 1.606 0.432 0.489 1.000 0.667 CA 1.335 Z: 6 7.038 1.857 0.380 0.346 1.000 0.600 CB 1.452 7 residues pruned to eliminate duplicates Z: 7 7.337 1.633 0.743 0.500 0.833 0.333 CB 1.263 7 residues pruned to eliminate duplicates Z: 25 15.369 1.855 0.700 0.384 0.875 0.542 CB 1.286 25 residues pruned to eliminate duplicates Z: 18 8.115 1.836 0.418 0.374 0.824 0.471 CB 1.050 20 residues pruned to eliminate duplicates Z: 6 6.761 1.767 0.433 0.751 1.000 0.400 CA 0.954 6 residues pruned to eliminate duplicates Z: 23 14.088 1.912 0.553 0.408 0.773 0.500 CB 1.442 23 residues pruned to eliminate duplicates Z: 23 11.708 1.823 0.562 0.323 0.818 0.591 CB 1.303 23 residues pruned to eliminate duplicates Z: 12 9.312 1.881 0.699 0.510 0.818 0.636 CB 1.064 12 residues pruned to eliminate duplicates Z: 23 13.949 1.957 0.655 0.408 0.773 0.636 CB 1.308 23 residues pruned to eliminate duplicates Z: 13 9.527 1.833 0.678 0.327 0.833 0.667 CB 1.297 13 residues pruned to eliminate duplicates Z: 17 7.318 1.754 0.365 0.354 0.875 0.500 CB 1.023 17 residues pruned to eliminate duplicates Z: 24 16.657 1.897 0.660 0.398 0.913 0.609 CB 1.345 28 residues pruned to eliminate duplicates Z: 6 3.907 1.511 0.950 0.224 0.800 0.200 N 1.024 6 residues pruned to eliminate duplicates Z: 54 29.457 2.092 0.725 0.412 0.887 0.491 CB 1.387 54 residues pruned to eliminate duplicates Z: 50 28.223 2.001 0.764 0.417 0.878 0.490 CB 1.419 101 residues pruned to eliminate duplicates Z: 15 13.193 1.864 0.696 0.493 0.857 0.500 CB 1.310 Z: 6 3.544 1.449 0.898 0.420 0.800 0.600 CA 0.783 6 residues pruned to eliminate duplicates Z: 7 4.267 1.713 0.497 0.405 0.833 0.500 CB 0.900 Z: 6 5.449 1.614 1.183 0.373 0.800 0.600 C 0.990 Z: 6 3.919 1.574 0.486 0.429 0.800 0.600 CB 1.008 6 residues pruned to eliminate duplicates Z: 27 23.532 2.162 0.838 0.404 0.923 0.462 CB 1.391 27 residues pruned to eliminate duplicates Z: 11 9.536 2.059 0.678 0.374 0.800 0.400 CA 1.249 Z: 6 7.017 1.721 1.254 0.403 0.800 0.200 CA 1.120 6 residues pruned to eliminate duplicates Z: 13 15.801 2.217 0.609 0.394 0.917 0.583 CB 1.562 17 residues pruned to eliminate duplicates Z: 6 7.756 2.021 0.575 0.366 1.000 0.800 CB 1.259 7 residues pruned to eliminate duplicates Z: 6 4.959 1.562 1.016 0.441 0.800 0.800 N 0.935 6 residues pruned to eliminate duplicates Z: 11 16.206 1.935 1.055 0.432 1.000 0.700 CA 1.383 11 residues pruned to eliminate duplicates Z: 30 21.204 2.138 0.967 0.449 0.793 0.517 CB 1.244 30 residues pruned to eliminate duplicates Z: 53 32.561 2.111 0.817 0.474 0.904 0.615 CB 1.338 53 residues pruned to eliminate duplicates Z: 44 26.076 2.219 0.630 0.435 0.860 0.395 CB 1.367 44 residues pruned to eliminate duplicates Z: 39 32.002 2.171 0.924 0.504 0.842 0.632 CB 1.470 66 residues pruned to eliminate duplicates Z: 8 8.359 2.021 1.227 0.506 0.714 0.429 CB 0.977 8 residues pruned to eliminate duplicates Z: 63 32.709 2.183 0.710 0.442 0.855 0.403 CB 1.381 63 residues pruned to eliminate duplicates Z: 66 39.649 2.194 0.857 0.448 0.892 0.492 CB 1.426 66 residues pruned to eliminate duplicates Z: 35 21.789 2.083 1.049 0.452 0.794 0.559 CB 1.158 35 residues pruned to eliminate duplicates Z: 72 30.995 2.153 0.722 0.463 0.831 0.423 CB 1.240 60 residues pruned to eliminate duplicates Z: 6 5.495 1.975 0.583 0.346 1.000 0.600 CA 0.930 6 residues pruned to eliminate duplicates Z: 24 16.682 2.083 0.781 0.431 0.870 0.478 CB 1.158 24 residues pruned to eliminate duplicates Z: 26 16.310 2.100 0.469 0.444 0.840 0.560 CB 1.333 26 residues pruned to eliminate duplicates Z: 46 34.439 2.275 0.739 0.422 0.933 0.467 CB 1.508 46 residues pruned to eliminate duplicates Z: 67 39.242 2.227 0.795 0.482 0.864 0.530 CB 1.424 67 residues pruned to eliminate duplicates Z: 32 17.404 2.089 0.494 0.401 0.774 0.387 CB 1.437 32 residues pruned to eliminate duplicates Z: 43 35.243 2.288 0.770 0.477 0.976 0.524 CB 1.408 43 residues pruned to eliminate duplicates Z: 13 15.070 2.192 0.442 0.512 1.000 0.667 CB 1.360 13 residues pruned to eliminate duplicates Z: 50 32.859 2.108 0.894 0.465 0.898 0.571 CB 1.356 50 residues pruned to eliminate duplicates Z: 30 23.038 2.239 0.667 0.355 0.897 0.448 CB 1.495 30 residues pruned to eliminate duplicates Z: 17 13.380 2.164 0.558 0.397 0.812 0.500 CB 1.361 17 residues pruned to eliminate duplicates Z: 47 32.317 2.269 0.688 0.431 0.891 0.435 CB 1.499 47 residues pruned to eliminate duplicates Z: 53 34.450 2.223 0.780 0.435 0.885 0.500 CB 1.461 53 residues pruned to eliminate duplicates Z: 41 26.495 2.195 0.647 0.410 0.875 0.425 CB 1.455 41 residues pruned to eliminate duplicates Z: 39 26.654 2.098 0.837 0.422 0.895 0.421 CB 1.360 39 residues pruned to eliminate duplicates Z: 61 26.118 2.136 0.629 0.414 0.833 0.467 CB 1.272 61 residues pruned to eliminate duplicates Z: 38 30.049 2.293 0.693 0.465 0.919 0.541 CB 1.435 38 residues pruned to eliminate duplicates Z: 24 22.628 1.966 1.041 0.414 0.957 0.652 CB 1.345 24 residues pruned to eliminate duplicates Z: 34 24.881 2.179 0.851 0.481 0.818 0.545 CB 1.339 34 residues pruned to eliminate duplicates Z: 71 42.403 2.234 0.861 0.464 0.886 0.514 CB 1.428 71 residues pruned to eliminate duplicates Z: 35 34.820 2.260 0.884 0.521 0.941 0.647 CB 1.459 35 residues pruned to eliminate duplicates Z: 17 24.205 2.305 1.097 0.585 0.812 0.625 CB 1.420 17 residues pruned to eliminate duplicates Z: 33 29.247 2.263 1.032 0.477 0.781 0.531 CB 1.472 33 residues pruned to eliminate duplicates Z: 43 32.541 2.241 0.672 0.468 0.952 0.595 CB 1.453 43 residues pruned to eliminate duplicates Z: 32 19.735 2.135 0.637 0.444 0.871 0.419 CB 1.234 32 residues pruned to eliminate duplicates Z: 49 25.407 2.132 0.732 0.443 0.750 0.438 CB 1.405 49 residues pruned to eliminate duplicates Z: 36 34.039 2.228 1.021 0.535 0.914 0.543 CB 1.350 36 residues pruned to eliminate duplicates Z: 26 28.905 2.220 0.819 0.506 0.920 0.480 CB 1.547 26 residues pruned to eliminate duplicates Z: 38 27.360 2.041 0.853 0.485 0.892 0.595 CB 1.354 38 residues pruned to eliminate duplicates Z: 32 25.744 2.200 0.821 0.447 0.903 0.581 CB 1.349 32 residues pruned to eliminate duplicates Z: 37 36.436 2.191 1.036 0.499 0.944 0.500 CB 1.442 37 residues pruned to eliminate duplicates Z: 27 17.759 2.115 0.558 0.442 0.885 0.346 CB 1.269 27 residues pruned to eliminate duplicates Z: 36 22.967 2.118 0.689 0.514 0.886 0.457 CB 1.209 36 residues pruned to eliminate duplicates Z: 24 17.148 2.225 0.578 0.463 0.870 0.609 CB 1.216 24 residues pruned to eliminate duplicates Z: 28 25.676 2.164 0.896 0.508 0.963 0.519 CB 1.240 28 residues pruned to eliminate duplicates Z: 37 30.775 2.203 0.937 0.494 0.861 0.583 CB 1.405 37 residues pruned to eliminate duplicates Z: 31 26.954 2.227 0.939 0.497 0.900 0.567 CB 1.270 31 residues pruned to eliminate duplicates Z: 21 21.758 2.203 0.791 0.456 1.000 0.400 CB 1.290 21 residues pruned to eliminate duplicates Z: 20 20.542 2.163 0.870 0.462 0.895 0.421 CB 1.353 20 residues pruned to eliminate duplicates Z: 51 32.240 2.142 0.842 0.418 0.920 0.540 CB 1.368 51 residues pruned to eliminate duplicates Z: 35 34.910 2.277 0.939 0.526 0.882 0.706 CB 1.497 35 residues pruned to eliminate duplicates Z: 24 20.299 2.115 0.964 0.508 0.913 0.435 CB 1.108 24 residues pruned to eliminate duplicates Z: 35 32.587 2.249 1.043 0.518 0.882 0.529 CB 1.355 35 residues pruned to eliminate duplicates Z: 47 32.226 2.205 0.846 0.481 0.891 0.565 CB 1.335 47 residues pruned to eliminate duplicates Z: 43 31.612 2.216 0.887 0.502 0.881 0.500 CB 1.322 43 residues pruned to eliminate duplicates Z: 21 9.322 1.886 0.533 0.368 0.750 0.300 CB 1.108 22 residues pruned to eliminate duplicates 428 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 125 D: 109 E: 66 F: 12 G: 51 H: 23 I: 28 CC for partial structure against native data = 36.30 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.390, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.452, Connect. = 0.707 for dens.mod. cycle 2 = 0.300, Contrast = 0.538, Connect. = 0.744 for dens.mod. cycle 3 = 0.300, Contrast = 0.547, Connect. = 0.747 for dens.mod. cycle 4 = 0.300, Contrast = 0.557, Connect. = 0.751 for dens.mod. cycle 5 = 0.300, Contrast = 0.561, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.566, Connect. = 0.755 for dens.mod. cycle 7 = 0.300, Contrast = 0.567, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.569, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.758 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2993 peaks > 0.5 sigma used to seed fragment search Space for about 617 unique residues taking solvent into account 596 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 30 29.525 2.309 0.745 0.518 0.862 0.517 CB 1.550 B: 85 43.656 2.230 0.816 0.435 0.881 0.548 CB 1.427 30 residues pruned to eliminate duplicates C: 34 36.147 2.090 1.150 0.522 0.879 0.606 CB 1.559 D: 23 20.552 2.155 0.819 0.436 0.773 0.591 CB 1.546 23 residues pruned to eliminate duplicates E: 51 25.640 1.955 0.616 0.427 0.900 0.500 CB 1.377 F: 24 22.382 2.215 0.730 0.444 0.913 0.522 CB 1.414 25 residues pruned to eliminate duplicates G: 48 36.568 2.273 0.899 0.501 0.894 0.511 CB 1.381 49 residues pruned to eliminate duplicates H: 31 31.071 2.204 0.738 0.559 0.933 0.667 CB 1.499 15 residues pruned to eliminate duplicates I: 26 23.690 2.240 0.810 0.429 0.920 0.480 CB 1.367 26 residues pruned to eliminate duplicates J: 40 26.426 2.150 0.837 0.443 0.795 0.564 CB 1.429 40 residues pruned to eliminate duplicates K: 80 29.494 2.005 0.539 0.412 0.873 0.570 CB 1.350 L: 46 29.684 2.124 0.586 0.523 0.933 0.533 CB 1.376 31 residues pruned to eliminate duplicates M: 6 7.967 1.666 0.914 0.826 0.800 0.600 CB 1.053 6 residues pruned to eliminate duplicates N: 22 19.837 2.080 0.562 0.528 0.952 0.524 CB 1.361 18 residues pruned to eliminate duplicates O: 17 18.283 2.066 0.695 0.526 0.875 0.562 CB 1.454 17 residues pruned to eliminate duplicates P: 33 24.423 2.053 0.628 0.445 0.875 0.656 CA 1.563 33 residues pruned to eliminate duplicates Q: 12 10.606 1.735 0.544 0.475 0.909 0.545 CA 1.347 12 residues pruned to eliminate duplicates R: 41 28.154 2.152 0.772 0.393 0.900 0.625 CB 1.452 41 residues pruned to eliminate duplicates S: 9 9.233 2.167 0.693 0.502 0.625 0.500 CB 1.420 9 residues pruned to eliminate duplicates T: 22 19.735 2.018 0.573 0.507 0.857 0.619 CB 1.572 22 residues pruned to eliminate duplicates U: 28 20.237 1.954 0.938 0.447 0.852 0.444 CB 1.276 30 residues pruned to eliminate duplicates V: 68 39.949 2.200 0.852 0.511 0.866 0.522 CB 1.369 50 residues pruned to eliminate duplicates W: 8 9.262 1.855 1.012 0.294 0.714 0.286 CA 1.655 8 residues pruned to eliminate duplicates X: 35 31.510 2.215 0.991 0.409 0.824 0.588 CB 1.637 35 residues pruned to eliminate duplicates Y: 66 32.148 2.204 0.747 0.401 0.862 0.538 CB 1.334 66 residues pruned to eliminate duplicates Z: 31 18.817 2.028 0.550 0.475 0.867 0.467 CB 1.292 23 residues pruned to eliminate duplicates Z: 43 22.625 1.999 0.597 0.370 0.905 0.500 CB 1.391 43 residues pruned to eliminate duplicates Z: 10 21.332 2.138 0.913 0.522 1.000 0.667 CA 1.701 10 residues pruned to eliminate duplicates Z: 38 24.070 1.998 0.639 0.392 0.919 0.568 CB 1.475 37 residues pruned to eliminate duplicates Z: 37 25.057 1.994 0.719 0.344 0.917 0.639 CB 1.575 37 residues pruned to eliminate duplicates Z: 67 41.300 2.155 0.775 0.538 0.924 0.591 CB 1.386 67 residues pruned to eliminate duplicates Z: 40 26.953 2.214 1.033 0.389 0.795 0.564 CB 1.357 40 residues pruned to eliminate duplicates Z: 33 17.113 2.077 0.544 0.475 0.812 0.531 CB 1.190 33 residues pruned to eliminate duplicates Z: 17 19.251 2.066 0.611 0.548 1.000 0.500 CB 1.379 Z: 50 22.388 2.132 0.398 0.402 0.857 0.408 CB 1.389 50 residues pruned to eliminate duplicates Z: 10 16.046 2.066 0.842 0.538 1.000 0.556 CA 1.354 10 residues pruned to eliminate duplicates Z: 10 13.698 1.890 0.735 0.554 0.889 0.444 CB 1.487 9 residues pruned to eliminate duplicates Z: 6 7.259 1.530 0.984 0.837 0.800 0.800 N 1.000 6 residues pruned to eliminate duplicates Z: 34 27.973 2.227 0.628 0.531 0.909 0.515 CB 1.433 34 residues pruned to eliminate duplicates Z: 52 29.691 2.221 0.691 0.451 0.863 0.529 CB 1.348 52 residues pruned to eliminate duplicates Z: 18 13.899 2.077 0.652 0.553 0.765 0.529 CB 1.220 18 residues pruned to eliminate duplicates Z: 41 31.638 2.204 0.687 0.475 0.875 0.550 CB 1.577 41 residues pruned to eliminate duplicates Z: 26 27.628 2.259 1.018 0.440 0.880 0.440 CB 1.464 25 residues pruned to eliminate duplicates Z: 18 12.381 2.012 0.760 0.273 0.882 0.471 CB 1.243 Z: 11 15.629 2.050 0.856 0.492 0.900 0.600 CB 1.454 11 residues pruned to eliminate duplicates Z: 11 5.218 1.678 0.542 0.309 0.600 0.300 CB 1.314 11 residues pruned to eliminate duplicates Z: 27 25.076 2.205 0.642 0.453 0.885 0.538 CB 1.610 27 residues pruned to eliminate duplicates Z: 60 29.812 1.992 0.539 0.435 0.898 0.627 CB 1.508 60 residues pruned to eliminate duplicates Z: 22 19.618 2.080 1.003 0.405 0.905 0.429 CB 1.255 23 residues pruned to eliminate duplicates Z: 16 12.744 2.029 0.765 0.429 0.800 0.533 CB 1.236 16 residues pruned to eliminate duplicates Z: 9 3.970 1.928 0.264 0.477 0.875 0.500 CB 0.674 9 residues pruned to eliminate duplicates Z: 60 38.237 2.238 0.921 0.436 0.831 0.576 CB 1.490 60 residues pruned to eliminate duplicates Z: 16 21.326 2.066 0.739 0.625 1.000 0.533 CB 1.362 17 residues pruned to eliminate duplicates Z: 35 26.340 2.187 0.871 0.402 0.882 0.500 CB 1.387 35 residues pruned to eliminate duplicates Z: 37 28.535 2.065 0.709 0.470 0.917 0.472 CB 1.516 37 residues pruned to eliminate duplicates Z: 16 14.212 2.114 0.572 0.405 0.800 0.400 CB 1.526 16 residues pruned to eliminate duplicates Z: 58 34.207 2.095 0.698 0.437 0.912 0.579 CB 1.489 60 residues pruned to eliminate duplicates Z: 19 14.971 2.130 0.877 0.482 0.722 0.444 CB 1.244 19 residues pruned to eliminate duplicates Z: 37 27.899 2.002 0.742 0.442 0.944 0.611 CB 1.499 37 residues pruned to eliminate duplicates Z: 14 4.379 1.621 -0.048 0.404 0.846 0.462 CB 1.029 Z: 90 33.868 2.154 0.642 0.425 0.809 0.539 CB 1.356 65 residues pruned to eliminate duplicates Z: 29 30.187 2.290 0.813 0.532 0.821 0.571 CB 1.622 29 residues pruned to eliminate duplicates Z: 10 13.611 2.013 0.646 0.562 1.000 0.444 CB 1.290 Z: 10 6.102 1.764 -0.097 0.620 1.000 0.667 CB 1.141 10 residues pruned to eliminate duplicates Z: 20 16.942 2.103 0.651 0.399 0.842 0.579 CB 1.478 20 residues pruned to eliminate duplicates Z: 15 13.500 2.155 0.497 0.425 0.786 0.500 CB 1.539 15 residues pruned to eliminate duplicates Z: 6 6.541 1.493 0.721 0.837 1.000 0.600 N 0.851 6 residues pruned to eliminate duplicates Z: 13 26.396 2.246 0.884 0.604 0.917 0.667 CA 1.779 13 residues pruned to eliminate duplicates Z: 26 19.069 1.852 0.875 0.412 0.880 0.560 CB 1.369 26 residues pruned to eliminate duplicates Z: 8 13.470 2.385 0.703 0.434 0.857 0.714 CA 1.566 8 residues pruned to eliminate duplicates Z: 60 29.117 2.183 0.595 0.459 0.847 0.475 CB 1.340 60 residues pruned to eliminate duplicates Z: 39 26.475 2.050 0.862 0.503 0.895 0.474 CB 1.254 38 residues pruned to eliminate duplicates Z: 31 13.550 1.892 0.725 0.348 0.800 0.467 CB 1.117 31 residues pruned to eliminate duplicates Z: 19 15.227 1.961 0.631 0.509 0.833 0.500 CB 1.334 19 residues pruned to eliminate duplicates Z: 61 35.495 2.130 0.708 0.497 0.917 0.467 CB 1.379 57 residues pruned to eliminate duplicates Z: 15 23.719 2.333 0.911 0.559 0.786 0.714 CB 1.709 15 residues pruned to eliminate duplicates Z: 42 28.834 2.028 0.812 0.395 0.878 0.463 CB 1.558 41 residues pruned to eliminate duplicates Z: 19 16.778 2.036 0.635 0.380 1.000 0.556 CB 1.350 19 residues pruned to eliminate duplicates Z: 27 17.069 1.889 0.751 0.437 0.923 0.538 CB 1.170 27 residues pruned to eliminate duplicates Z: 20 16.179 2.007 0.766 0.442 0.789 0.526 CB 1.408 20 residues pruned to eliminate duplicates Z: 37 29.499 2.034 0.864 0.420 0.917 0.611 CB 1.537 38 residues pruned to eliminate duplicates Z: 16 13.399 1.997 0.673 0.567 0.800 0.600 CB 1.213 16 residues pruned to eliminate duplicates 6 1.977 1.715 -0.386 0.557 0.800 0.800 CB 0.993 ? Z: 29 26.720 2.288 0.727 0.490 0.821 0.536 CB 1.572 29 residues pruned to eliminate duplicates Z: 18 21.079 1.972 1.053 0.452 1.000 0.588 CB 1.326 Z: 77 32.827 2.005 0.566 0.465 0.908 0.566 CB 1.369 76 residues pruned to eliminate duplicates Z: 27 20.435 1.973 0.952 0.455 0.846 0.615 CB 1.288 27 residues pruned to eliminate duplicates Z: 20 9.861 1.766 0.513 0.404 0.737 0.579 CB 1.271 20 residues pruned to eliminate duplicates Z: 14 16.350 2.016 0.747 0.495 0.923 0.538 CB 1.401 14 residues pruned to eliminate duplicates Z: 15 7.583 1.805 0.676 0.200 0.929 0.500 CB 1.031 15 residues pruned to eliminate duplicates Z: 85 34.542 2.109 0.723 0.418 0.869 0.393 CB 1.299 85 residues pruned to eliminate duplicates Z: 11 12.332 1.974 0.628 0.441 0.900 0.400 CB 1.433 11 residues pruned to eliminate duplicates Z: 10 8.037 1.807 0.417 0.444 0.889 0.556 CA 1.248 10 residues pruned to eliminate duplicates Z: 58 34.212 2.074 0.638 0.433 0.930 0.561 CB 1.538 58 residues pruned to eliminate duplicates Z: 34 18.974 2.070 0.625 0.441 0.848 0.545 CB 1.230 34 residues pruned to eliminate duplicates Z: 26 30.704 2.141 1.009 0.508 0.960 0.520 CB 1.474 26 residues pruned to eliminate duplicates Z: 49 37.403 2.117 0.780 0.455 0.938 0.708 CB 1.600 49 residues pruned to eliminate duplicates Z: 20 17.310 2.013 0.876 0.414 0.895 0.474 CB 1.286 20 residues pruned to eliminate duplicates Z: 68 31.068 1.990 0.708 0.417 0.836 0.552 CB 1.457 68 residues pruned to eliminate duplicates Z: 23 18.754 1.915 0.920 0.488 0.909 0.545 CB 1.210 23 residues pruned to eliminate duplicates Z: 54 21.716 1.893 0.476 0.490 0.887 0.491 CB 1.216 32 residues pruned to eliminate duplicates Z: 18 17.909 1.767 0.865 0.565 0.941 0.647 CB 1.316 18 residues pruned to eliminate duplicates Z: 9 5.230 1.752 0.565 0.204 0.750 0.375 C 1.277 Z: 18 14.078 1.864 0.474 0.704 0.941 0.647 CB 1.097 18 residues pruned to eliminate duplicates Z: 8 4.192 1.438 0.042 0.680 0.857 0.714 CA 1.046 8 residues pruned to eliminate duplicates Z: 6 5.438 1.844 0.424 0.691 0.800 0.800 CB 0.972 Z: 22 12.045 1.793 0.661 0.412 0.952 0.667 CB 1.016 Z: 12 6.708 1.693 0.773 0.342 0.636 0.545 CA 1.257 Z: 13 11.726 1.952 0.561 0.582 0.833 0.500 CB 1.231 13 residues pruned to eliminate duplicates Z: 10 13.948 1.634 1.138 0.601 1.000 0.556 C 1.209 9 residues pruned to eliminate duplicates Z: 42 33.685 2.241 0.852 0.481 0.854 0.512 CB 1.513 42 residues pruned to eliminate duplicates Z: 28 13.133 1.849 0.490 0.469 0.963 0.444 CB 0.983 32 residues pruned to eliminate duplicates Z: 8 8.256 1.759 0.508 0.614 1.000 0.714 CB 1.056 7 residues pruned to eliminate duplicates Z: 9 10.908 1.668 0.714 0.847 1.000 0.875 CB 1.001 17 residues pruned to eliminate duplicates Z: 18 13.217 1.975 0.881 0.372 0.824 0.471 CB 1.202 18 residues pruned to eliminate duplicates Z: 41 24.834 1.966 0.644 0.546 0.925 0.525 CB 1.256 41 residues pruned to eliminate duplicates Z: 27 20.586 2.049 0.648 0.357 0.923 0.500 CB 1.511 27 residues pruned to eliminate duplicates Z: 25 24.311 2.189 0.886 0.511 0.833 0.583 CB 1.427 25 residues pruned to eliminate duplicates Z: 13 8.342 1.808 0.492 0.347 0.833 0.583 CB 1.265 13 residues pruned to eliminate duplicates Z: 7 6.189 1.944 0.543 0.557 0.833 0.667 CB 0.956 7 residues pruned to eliminate duplicates Z: 7 5.577 1.734 1.134 0.739 1.000 0.833 CB 0.497 Z: 29 25.741 2.070 0.655 0.470 0.929 0.750 CA 1.576 29 residues pruned to eliminate duplicates Z: 8 3.316 1.543 0.475 0.361 0.571 0.429 CA 1.120 Z: 22 14.474 1.834 0.504 0.511 0.857 0.476 CB 1.321 14 residues pruned to eliminate duplicates Z: 38 26.814 2.017 0.616 0.437 0.892 0.622 CB 1.619 38 residues pruned to eliminate duplicates Z: 84 41.749 2.201 0.832 0.465 0.867 0.518 CB 1.357 84 residues pruned to eliminate duplicates Z: 42 25.908 2.232 0.578 0.442 0.829 0.488 CB 1.471 42 residues pruned to eliminate duplicates Z: 36 20.751 2.006 0.560 0.354 0.914 0.457 CB 1.436 41 residues pruned to eliminate duplicates Z: 27 30.609 2.234 1.032 0.525 0.885 0.423 CB 1.459 27 residues pruned to eliminate duplicates Z: 36 21.338 2.012 0.838 0.444 0.857 0.429 CB 1.205 36 residues pruned to eliminate duplicates Z: 29 32.981 2.206 0.937 0.517 0.929 0.536 CB 1.545 29 residues pruned to eliminate duplicates Z: 18 10.589 1.862 0.784 0.512 0.882 0.471 CB 0.866 18 residues pruned to eliminate duplicates Z: 20 12.540 1.837 0.332 0.684 0.895 0.579 CB 1.109 20 residues pruned to eliminate duplicates Z: 36 23.499 1.966 0.628 0.410 0.943 0.629 CB 1.447 37 residues pruned to eliminate duplicates Z: 7 2.358 1.304 0.112 0.314 0.833 0.667 N 0.979 7 residues pruned to eliminate duplicates Z: 20 20.466 2.016 0.827 0.461 0.895 0.579 CB 1.483 20 residues pruned to eliminate duplicates Z: 7 13.192 1.894 0.780 0.888 1.000 1.000 CB 1.151 Z: 32 23.890 2.281 0.608 0.525 0.839 0.516 CB 1.361 32 residues pruned to eliminate duplicates Z: 7 10.203 1.738 0.708 0.660 1.000 0.667 CB 1.209 7 residues pruned to eliminate duplicates Z: 9 7.723 1.785 0.271 0.369 1.000 0.375 CB 1.385 9 residues pruned to eliminate duplicates Z: 6 4.658 1.579 0.554 0.746 0.800 0.200 N 0.852 6 residues pruned to eliminate duplicates Z: 8 4.843 1.875 0.075 0.274 0.857 0.429 CB 1.369 Z: 11 12.526 1.988 0.732 0.450 1.000 0.600 CB 1.210 11 residues pruned to eliminate duplicates Z: 11 4.562 1.829 -0.034 0.319 0.700 0.500 CB 1.423 Z: 23 18.570 1.974 0.920 0.409 0.818 0.591 CB 1.404 22 residues pruned to eliminate duplicates Z: 9 4.747 1.695 0.053 0.364 0.750 0.500 CB 1.451 10 residues pruned to eliminate duplicates Z: 7 5.425 1.742 0.321 0.533 0.833 0.500 CA 1.118 7 residues pruned to eliminate duplicates Z: 36 26.789 2.099 0.573 0.457 0.914 0.571 CB 1.567 36 residues pruned to eliminate duplicates Z: 16 18.030 1.856 0.880 0.547 1.000 0.667 CB 1.274 16 residues pruned to eliminate duplicates Z: 49 27.083 2.151 0.689 0.428 0.896 0.521 CB 1.295 49 residues pruned to eliminate duplicates Z: 12 12.089 1.902 0.617 0.563 0.909 0.455 CB 1.226 12 residues pruned to eliminate duplicates Z: 6 3.877 1.607 0.031 0.669 0.800 0.400 CB 1.119 Z: 7 11.326 1.906 0.639 0.896 1.000 1.000 CB 1.060 7 residues pruned to eliminate duplicates Z: 11 10.425 1.835 0.573 0.497 0.900 0.700 CA 1.272 11 residues pruned to eliminate duplicates Z: 36 21.561 2.143 0.732 0.435 0.743 0.400 CB 1.413 36 residues pruned to eliminate duplicates Z: 20 12.325 2.096 0.546 0.479 0.737 0.579 CB 1.209 20 residues pruned to eliminate duplicates Z: 50 32.290 2.234 0.737 0.474 0.837 0.490 CB 1.458 50 residues pruned to eliminate duplicates Z: 38 26.600 2.083 0.504 0.442 0.919 0.622 CB 1.614 38 residues pruned to eliminate duplicates Z: 6 4.489 1.638 -0.159 0.831 1.000 1.000 CA 1.094 6 residues pruned to eliminate duplicates Z: 48 29.613 1.992 0.800 0.484 0.894 0.532 CB 1.369 48 residues pruned to eliminate duplicates Z: 7 4.937 1.689 -0.105 0.641 0.833 0.833 CB 1.402 6 residues pruned to eliminate duplicates Z: 29 19.354 1.843 0.772 0.459 0.893 0.536 CB 1.308 47 residues pruned to eliminate duplicates Z: 38 23.451 2.011 0.758 0.348 0.865 0.514 CB 1.487 38 residues pruned to eliminate duplicates Z: 12 5.554 1.714 0.587 0.506 0.818 0.636 CB 0.748 Z: 28 25.273 2.363 0.613 0.440 0.852 0.481 CB 1.592 28 residues pruned to eliminate duplicates Z: 28 24.963 2.056 0.675 0.396 0.963 0.630 CA 1.617 28 residues pruned to eliminate duplicates Z: 6 5.849 1.552 0.626 0.670 0.800 0.600 N 1.108 6 residues pruned to eliminate duplicates Z: 12 11.127 1.764 0.799 0.338 0.909 0.364 N 1.387 12 residues pruned to eliminate duplicates Z: 6 6.329 1.828 0.669 0.443 1.000 0.600 CA 0.984 6 residues pruned to eliminate duplicates Z: 17 16.655 1.868 0.725 0.555 0.938 0.750 CB 1.307 17 residues pruned to eliminate duplicates Z: 7 2.084 1.828 0.067 0.397 0.667 0.667 CB 0.730 7 residues pruned to eliminate duplicates Z: 15 23.767 2.197 0.616 0.680 1.000 0.786 CB 1.517 16 residues pruned to eliminate duplicates Z: 18 11.198 1.781 0.628 0.429 0.882 0.353 CB 1.143 18 residues pruned to eliminate duplicates Z: 38 22.601 2.051 0.627 0.462 0.919 0.703 CB 1.259 38 residues pruned to eliminate duplicates Z: 30 19.279 2.034 0.629 0.379 0.793 0.586 CA 1.550 30 residues pruned to eliminate duplicates Z: 14 19.301 2.021 0.653 0.573 0.923 0.769 CA 1.617 14 residues pruned to eliminate duplicates Z: 47 28.477 2.158 0.693 0.428 0.870 0.500 CB 1.424 47 residues pruned to eliminate duplicates Z: 75 24.594 1.965 0.518 0.442 0.878 0.446 CB 1.159 69 residues pruned to eliminate duplicates Z: 52 35.000 2.095 0.833 0.463 0.863 0.549 CB 1.537 52 residues pruned to eliminate duplicates Z: 6 4.075 1.375 0.285 0.676 1.000 0.800 CA 0.877 6 residues pruned to eliminate duplicates Z: 14 7.838 2.030 0.457 0.361 0.692 0.231 CB 1.233 14 residues pruned to eliminate duplicates Z: 25 25.744 2.266 0.536 0.492 0.958 0.542 CB 1.588 25 residues pruned to eliminate duplicates Z: 23 16.435 2.047 0.742 0.485 0.818 0.500 CB 1.219 23 residues pruned to eliminate duplicates Z: 6 8.591 1.617 0.646 0.573 1.000 0.800 CA 1.345 Z: 30 27.338 2.225 0.713 0.502 0.931 0.483 CB 1.427 30 residues pruned to eliminate duplicates Z: 15 12.146 1.979 0.563 0.470 0.786 0.571 CB 1.378 15 residues pruned to eliminate duplicates Z: 10 6.687 1.677 0.792 0.431 0.889 0.556 CB 0.896 Z: 14 7.707 1.719 0.480 0.511 0.769 0.385 CA 1.080 14 residues pruned to eliminate duplicates Z: 49 30.368 2.209 0.738 0.485 0.833 0.583 CB 1.391 49 residues pruned to eliminate duplicates Z: 60 29.435 2.132 0.513 0.490 0.915 0.492 CB 1.312 62 residues pruned to eliminate duplicates Z: 7 10.820 1.563 0.731 0.804 1.000 0.500 O 1.253 7 residues pruned to eliminate duplicates Z: 14 14.615 2.027 0.578 0.497 1.000 0.692 CB 1.271 14 residues pruned to eliminate duplicates Z: 23 24.732 2.147 0.946 0.560 0.909 0.545 CB 1.309 23 residues pruned to eliminate duplicates Z: 7 5.531 1.872 -0.185 0.654 0.833 0.667 CB 1.539 Z: 37 23.115 1.962 0.782 0.328 0.889 0.417 CB 1.497 37 residues pruned to eliminate duplicates Z: 7 11.282 1.880 0.574 0.881 1.000 1.000 CB 1.128 7 residues pruned to eliminate duplicates Z: 33 16.221 1.978 0.732 0.474 0.750 0.531 CB 1.146 33 residues pruned to eliminate duplicates Z: 49 40.636 2.236 0.854 0.505 0.958 0.562 CB 1.470 49 residues pruned to eliminate duplicates Z: 12 11.688 1.904 0.698 0.433 0.909 0.545 CB 1.286 12 residues pruned to eliminate duplicates Z: 17 15.794 1.935 0.806 0.491 0.812 0.562 CA 1.403 17 residues pruned to eliminate duplicates Z: 7 5.830 1.606 0.367 0.748 0.833 0.833 CA 1.042 7 residues pruned to eliminate duplicates Z: 15 11.769 1.836 0.759 0.383 0.786 0.429 CB 1.403 14 residues pruned to eliminate duplicates Z: 13 9.037 1.970 0.554 0.361 0.917 0.250 CB 1.080 13 residues pruned to eliminate duplicates Z: 16 17.278 2.051 0.561 0.637 1.000 0.467 CB 1.226 16 residues pruned to eliminate duplicates Z: 26 8.738 1.658 0.425 0.425 0.680 0.480 CB 1.176 11 residues pruned to eliminate duplicates Z: 8 8.113 1.797 0.588 0.797 0.857 0.714 CB 0.967 6 residues pruned to eliminate duplicates Z: 9 9.075 1.655 0.272 0.552 1.000 0.625 N 1.448 8 residues pruned to eliminate duplicates Z: 34 19.489 2.000 0.754 0.480 0.788 0.515 CB 1.252 34 residues pruned to eliminate duplicates Z: 19 10.482 1.785 0.544 0.370 0.778 0.333 CA 1.325 19 residues pruned to eliminate duplicates Z: 7 10.543 1.902 0.442 0.899 1.000 1.000 CA 1.122 7 residues pruned to eliminate duplicates Z: 6 8.042 1.974 0.127 0.443 1.000 0.600 N 1.714 6 residues pruned to eliminate duplicates Z: 15 19.711 2.064 0.985 0.529 0.786 0.714 CB 1.590 15 residues pruned to eliminate duplicates Z: 8 9.622 1.755 0.447 0.798 0.857 0.857 CB 1.288 Z: 16 12.730 2.047 0.650 0.219 0.867 0.600 CA 1.563 16 residues pruned to eliminate duplicates Z: 8 10.754 1.768 0.618 0.890 1.000 1.000 CA 1.022 8 residues pruned to eliminate duplicates Z: 10 14.796 2.012 0.501 0.711 1.000 0.667 CB 1.348 10 residues pruned to eliminate duplicates Z: 24 18.576 1.857 0.891 0.502 0.957 0.652 CB 1.151 24 residues pruned to eliminate duplicates Z: 52 23.798 1.958 0.813 0.351 0.824 0.471 CB 1.339 52 residues pruned to eliminate duplicates Z: 57 39.199 2.093 0.803 0.440 0.964 0.661 CB 1.531 57 residues pruned to eliminate duplicates Z: 33 30.003 2.045 0.929 0.403 0.969 0.625 CB 1.538 33 residues pruned to eliminate duplicates Z: 49 23.905 1.975 0.494 0.500 0.917 0.438 CB 1.276 49 residues pruned to eliminate duplicates Z: 9 7.577 1.687 0.390 0.392 0.875 0.625 CB 1.463 9 residues pruned to eliminate duplicates Z: 10 5.133 1.682 0.297 0.498 0.889 0.444 CB 0.884 10 residues pruned to eliminate duplicates Z: 7 2.685 1.454 0.532 0.375 0.833 0.667 CB 0.675 7 residues pruned to eliminate duplicates Z: 13 9.640 1.813 0.576 0.476 0.917 0.417 CB 1.089 13 residues pruned to eliminate duplicates Z: 6 4.886 1.586 0.461 0.579 0.800 0.400 CA 1.092 Z: 11 6.491 1.822 0.166 0.673 0.800 0.500 CB 1.029 11 residues pruned to eliminate duplicates Z: 12 11.202 1.929 0.774 0.442 0.909 0.455 CB 1.153 12 residues pruned to eliminate duplicates Z: 20 21.539 2.140 0.847 0.545 0.895 0.632 CB 1.337 20 residues pruned to eliminate duplicates Z: 25 25.320 2.198 0.738 0.558 0.875 0.667 CB 1.461 25 residues pruned to eliminate duplicates Z: 9 11.155 2.085 0.796 0.516 0.875 0.625 CB 1.185 9 residues pruned to eliminate duplicates Z: 8 5.048 1.975 0.438 0.406 0.571 0.571 CB 1.297 8 residues pruned to eliminate duplicates Z: 10 12.406 1.923 0.630 0.630 0.889 0.778 CB 1.314 10 residues pruned to eliminate duplicates Z: 12 5.700 1.475 0.577 0.227 0.818 0.364 CB 1.243 12 residues pruned to eliminate duplicates Z: 9 6.558 1.628 0.404 0.350 0.875 0.500 CA 1.364 9 residues pruned to eliminate duplicates Z: 11 5.513 1.572 0.426 0.632 0.800 0.400 CB 0.859 11 residues pruned to eliminate duplicates Z: 9 11.409 1.870 0.997 0.474 1.000 0.750 CB 1.109 9 residues pruned to eliminate duplicates 6 1.109 1.446 -0.353 0.508 0.600 0.400 C 0.877 ? Z: 11 6.674 1.564 0.094 0.704 1.000 0.600 CB 1.024 7 residues pruned to eliminate duplicates Z: 9 3.467 1.438 0.482 0.213 0.750 0.375 CA 1.076 9 residues pruned to eliminate duplicates Z: 54 29.129 2.137 0.621 0.524 0.887 0.566 CB 1.272 54 residues pruned to eliminate duplicates Z: 8 5.301 1.681 0.827 0.630 0.857 0.429 N 0.673 Z: 41 29.645 2.176 0.873 0.398 0.900 0.525 CB 1.423 41 residues pruned to eliminate duplicates Z: 53 31.904 2.225 0.636 0.462 0.827 0.481 CB 1.529 53 residues pruned to eliminate duplicates Z: 10 6.740 1.755 0.526 0.516 0.778 0.556 CB 1.062 10 residues pruned to eliminate duplicates Z: 15 9.441 1.697 0.611 0.455 0.786 0.357 CB 1.230 12 residues pruned to eliminate duplicates Z: 7 2.990 1.577 -0.174 0.448 0.833 0.500 CB 1.186 Z: 11 7.177 1.504 0.778 0.414 0.800 0.500 CB 1.161 8 residues pruned to eliminate duplicates Z: 30 13.656 1.793 0.644 0.383 0.931 0.517 CB 1.046 30 residues pruned to eliminate duplicates Z: 7 6.861 1.935 0.685 0.574 0.667 0.667 N 1.200 6 residues pruned to eliminate duplicates Z: 14 10.971 1.895 0.572 0.346 0.846 0.615 CB 1.428 14 residues pruned to eliminate duplicates Z: 17 13.346 1.858 0.760 0.409 0.938 0.500 CB 1.198 9 residues pruned to eliminate duplicates Z: 14 8.335 1.685 0.379 0.685 0.846 0.615 CB 0.992 13 residues pruned to eliminate duplicates Z: 9 9.609 1.678 0.719 0.506 1.000 0.625 CB 1.171 9 residues pruned to eliminate duplicates Z: 40 25.181 2.036 0.612 0.412 0.846 0.590 CB 1.592 40 residues pruned to eliminate duplicates Z: 13 10.267 1.690 0.480 0.526 1.000 0.667 CB 1.155 13 residues pruned to eliminate duplicates Z: 24 15.103 1.930 0.534 0.510 0.870 0.652 CB 1.211 24 residues pruned to eliminate duplicates Z: 18 8.256 1.822 0.480 0.440 0.765 0.471 CB 1.033 18 residues pruned to eliminate duplicates Z: 20 11.544 1.898 0.464 0.443 0.895 0.579 CB 1.129 20 residues pruned to eliminate duplicates Z: 16 6.392 1.582 0.346 0.454 0.867 0.600 CB 0.937 16 residues pruned to eliminate duplicates Z: 17 14.746 1.865 0.637 0.608 0.875 0.625 CB 1.246 18 residues pruned to eliminate duplicates Z: 7 3.750 1.259 0.419 0.570 1.000 0.333 N 0.801 Z: 7 2.593 1.582 0.395 0.504 0.667 0.667 CB 0.717 Z: 46 31.933 2.111 0.637 0.422 0.933 0.511 CB 1.601 46 residues pruned to eliminate duplicates Z: 6 8.500 1.569 1.089 0.825 0.800 0.800 N 1.094 6 residues pruned to eliminate duplicates Z: 37 18.610 1.882 0.501 0.379 0.861 0.556 CB 1.451 37 residues pruned to eliminate duplicates Z: 10 10.035 1.875 0.696 0.469 0.889 0.556 CB 1.222 9 residues pruned to eliminate duplicates Z: 37 25.152 2.032 0.794 0.414 0.889 0.639 CB 1.415 37 residues pruned to eliminate duplicates Z: 11 6.656 2.051 0.595 0.552 0.800 0.600 CB 0.765 11 residues pruned to eliminate duplicates Z: 18 18.304 2.119 0.978 0.486 0.824 0.647 CA 1.304 18 residues pruned to eliminate duplicates Z: 17 22.876 2.052 0.820 0.601 1.000 0.625 CA 1.391 17 residues pruned to eliminate duplicates Z: 13 11.535 1.794 0.563 0.611 0.917 0.583 CB 1.166 13 residues pruned to eliminate duplicates Z: 53 25.518 1.966 0.542 0.523 0.865 0.481 CB 1.319 63 residues pruned to eliminate duplicates Z: 114 40.168 2.003 0.651 0.448 0.894 0.584 CB 1.348 114 residues pruned to eliminate duplicates Z: 12 9.506 1.807 0.490 0.530 0.909 0.455 CA 1.136 12 residues pruned to eliminate duplicates Z: 41 24.407 2.160 0.724 0.381 0.900 0.550 CB 1.306 41 residues pruned to eliminate duplicates Z: 8 4.062 1.454 0.511 0.416 0.857 0.571 CB 0.890 Z: 7 3.790 1.636 -0.113 0.711 1.000 0.667 CB 0.881 6 residues pruned to eliminate duplicates Z: 6 6.243 1.729 0.571 0.810 0.800 0.400 CA 0.980 6 residues pruned to eliminate duplicates Z: 13 11.741 1.947 0.584 0.529 0.833 0.583 CB 1.282 13 residues pruned to eliminate duplicates Z: 23 13.508 2.047 0.385 0.503 0.818 0.682 CB 1.238 23 residues pruned to eliminate duplicates Z: 33 19.061 2.023 0.583 0.502 0.906 0.594 CB 1.159 33 residues pruned to eliminate duplicates Z: 32 17.064 1.958 0.684 0.490 0.806 0.548 CB 1.164 32 residues pruned to eliminate duplicates Z: 7 3.640 1.634 0.367 0.388 0.667 0.500 C 1.124 8 residues pruned to eliminate duplicates Z: 10 8.924 1.687 0.487 0.695 0.889 0.778 CA 1.116 10 residues pruned to eliminate duplicates Z: 12 13.785 1.984 0.475 0.567 0.909 0.636 CB 1.464 12 residues pruned to eliminate duplicates Z: 8 6.726 1.772 0.595 0.875 1.000 0.857 CB 0.654 8 residues pruned to eliminate duplicates Z: 18 9.141 1.704 0.296 0.619 0.824 0.529 CB 1.089 17 residues pruned to eliminate duplicates Z: 21 15.289 1.977 0.586 0.491 0.800 0.450 CB 1.376 21 residues pruned to eliminate duplicates Z: 8 4.537 1.556 0.367 0.299 0.857 0.429 CB 1.177 Z: 6 3.623 1.467 0.423 0.853 1.000 0.600 CB 0.574 6 1.815 1.523 0.767 0.100 0.600 0.200 CB 0.838 ? Z: 18 9.478 1.777 0.618 0.496 0.941 0.706 CB 0.853 10 residues pruned to eliminate duplicates Z: 13 5.553 1.600 0.654 0.478 0.667 0.500 CB 0.929 13 residues pruned to eliminate duplicates Z: 64 28.940 2.004 0.590 0.509 0.921 0.603 CB 1.232 64 residues pruned to eliminate duplicates Z: 9 8.454 1.651 0.321 0.868 1.000 0.875 CB 1.001 8 residues pruned to eliminate duplicates Z: 8 9.421 1.734 0.415 0.885 1.000 0.571 CA 1.047 8 residues pruned to eliminate duplicates Z: 6 3.025 1.536 0.172 0.306 1.000 0.600 CB 0.932 6 residues pruned to eliminate duplicates Z: 7 2.464 1.523 0.226 0.260 0.833 0.500 N 0.851 Z: 38 25.053 2.141 0.701 0.464 0.919 0.541 CB 1.277 38 residues pruned to eliminate duplicates Z: 9 5.709 1.724 -0.162 0.511 1.000 0.750 CB 1.382 7 residues pruned to eliminate duplicates Z: 40 24.896 1.997 0.797 0.457 0.923 0.487 CB 1.258 40 residues pruned to eliminate duplicates Z: 22 10.858 1.853 0.324 0.453 0.810 0.429 CB 1.253 21 residues pruned to eliminate duplicates Z: 7 11.125 1.958 0.612 0.711 1.000 0.833 CB 1.188 7 residues pruned to eliminate duplicates Z: 6 7.441 1.711 0.088 0.793 1.000 0.600 N 1.384 Z: 20 18.072 1.943 0.984 0.534 0.842 0.632 CB 1.235 20 residues pruned to eliminate duplicates 6 0.824 1.082 0.243 0.364 0.600 0.600 CA 0.528 ? Z: 9 11.669 1.662 0.724 0.822 1.000 0.875 CB 1.089 8 residues pruned to eliminate duplicates Z: 19 12.315 1.785 0.369 0.764 0.889 0.778 CB 1.058 19 residues pruned to eliminate duplicates Z: 9 4.963 1.427 0.987 0.509 0.875 0.500 N 0.701 Z: 24 13.893 1.994 0.601 0.401 0.739 0.565 CB 1.363 24 residues pruned to eliminate duplicates Z: 12 5.980 1.708 0.359 0.471 0.818 0.727 CB 0.978 16 residues pruned to eliminate duplicates Z: 28 16.573 1.969 0.687 0.399 0.889 0.481 CB 1.201 28 residues pruned to eliminate duplicates Z: 36 17.053 1.929 0.576 0.429 0.886 0.600 CB 1.153 36 residues pruned to eliminate duplicates Z: 9 10.573 1.685 0.535 0.785 1.000 0.875 CB 1.125 9 residues pruned to eliminate duplicates Z: 12 4.539 1.660 0.021 0.287 0.818 0.455 CB 1.255 Z: 10 6.645 1.995 0.534 0.418 0.667 0.556 CB 1.182 10 residues pruned to eliminate duplicates Z: 6 2.643 1.495 0.074 0.475 1.000 0.800 CB 0.755 Z: 6 2.525 1.136 0.906 0.401 1.000 0.200 C 0.579 Z: 6 2.019 1.732 -0.082 0.257 0.600 0.200 CB 1.251 Z: 14 14.710 2.211 0.597 0.543 0.769 0.462 CB 1.440 14 residues pruned to eliminate duplicates Z: 6 3.413 1.492 0.050 0.441 0.800 0.600 O 1.294 6 residues pruned to eliminate duplicates Z: 30 24.896 2.153 0.625 0.369 0.931 0.483 CB 1.633 30 residues pruned to eliminate duplicates Z: 15 10.122 1.735 0.648 0.539 0.786 0.286 CB 1.159 15 residues pruned to eliminate duplicates Z: 46 27.603 1.984 0.604 0.482 0.911 0.622 CB 1.446 46 residues pruned to eliminate duplicates Z: 32 18.998 1.979 0.583 0.526 0.935 0.548 CB 1.135 32 residues pruned to eliminate duplicates Z: 26 29.975 2.314 0.803 0.446 0.920 0.560 CB 1.650 26 residues pruned to eliminate duplicates Z: 10 11.420 1.900 0.651 0.606 0.889 0.667 CB 1.235 10 residues pruned to eliminate duplicates Z: 49 21.510 1.967 0.542 0.487 0.854 0.583 CB 1.214 49 residues pruned to eliminate duplicates Z: 49 29.448 2.093 0.630 0.414 0.875 0.521 CB 1.559 49 residues pruned to eliminate duplicates Z: 11 13.046 1.949 1.207 0.334 0.800 0.500 CA 1.437 11 residues pruned to eliminate duplicates Z: 10 9.291 1.683 0.568 0.498 1.000 0.778 CB 1.176 10 residues pruned to eliminate duplicates 7 1.416 1.433 0.168 0.473 0.833 0.667 CB 0.426 ? Z: 11 10.991 1.895 0.575 0.621 1.000 0.700 CB 1.039 11 residues pruned to eliminate duplicates Z: 26 20.327 2.101 0.575 0.349 0.920 0.560 CA 1.572 26 residues pruned to eliminate duplicates Z: 9 9.930 1.678 0.812 0.743 0.875 0.500 CB 1.062 9 residues pruned to eliminate duplicates Z: 15 7.983 1.722 0.402 0.579 0.857 0.643 CB 0.955 15 residues pruned to eliminate duplicates Z: 12 19.830 2.311 0.636 0.528 0.818 0.727 CA 1.881 12 residues pruned to eliminate duplicates Z: 8 3.926 1.621 0.072 0.369 1.000 0.571 N 0.982 Z: 6 6.287 1.693 0.614 0.638 0.800 0.800 CA 1.130 7 residues pruned to eliminate duplicates Z: 25 12.681 1.914 0.313 0.487 0.875 0.542 CB 1.193 25 residues pruned to eliminate duplicates Z: 9 7.981 1.698 0.453 0.830 0.875 0.500 CB 0.983 9 residues pruned to eliminate duplicates Z: 10 4.023 1.314 0.635 0.353 0.889 0.333 O 0.823 Z: 11 5.694 1.930 0.380 0.248 0.700 0.400 CA 1.291 11 residues pruned to eliminate duplicates Z: 8 5.117 1.852 0.206 0.355 0.857 0.429 CB 1.182 8 residues pruned to eliminate duplicates Z: 10 16.425 1.962 1.077 0.547 0.889 0.778 CA 1.444 10 residues pruned to eliminate duplicates Z: 23 10.191 1.711 0.401 0.407 0.955 0.682 CB 1.048 23 residues pruned to eliminate duplicates Z: 28 17.489 2.047 0.673 0.317 0.852 0.444 CB 1.411 28 residues pruned to eliminate duplicates Z: 8 4.120 1.597 0.213 0.294 1.000 0.571 CB 1.013 Z: 63 33.827 2.112 0.657 0.517 0.887 0.548 CB 1.361 63 residues pruned to eliminate duplicates Z: 21 21.644 2.279 0.560 0.533 0.850 0.650 CB 1.550 21 residues pruned to eliminate duplicates Z: 7 6.001 1.674 0.878 0.664 0.833 0.500 CB 0.804 7 residues pruned to eliminate duplicates Z: 6 2.118 1.214 0.114 0.464 0.800 0.600 CB 0.908 Z: 15 11.867 2.005 0.725 0.301 0.929 0.429 CB 1.233 15 residues pruned to eliminate duplicates Z: 6 7.133 1.345 0.793 0.778 1.000 0.800 CA 1.035 Z: 32 24.196 2.065 0.765 0.406 0.968 0.516 CB 1.361 32 residues pruned to eliminate duplicates Z: 8 8.947 1.752 0.495 0.846 0.857 0.714 CB 1.120 8 residues pruned to eliminate duplicates Z: 16 4.832 1.621 0.078 0.314 0.667 0.400 CB 1.316 Z: 15 6.635 1.795 0.380 0.301 0.857 0.571 CA 1.043 15 residues pruned to eliminate duplicates Z: 6 2.001 1.675 0.291 0.308 0.600 0.600 CB 0.853 6 residues pruned to eliminate duplicates Z: 39 27.779 2.167 0.795 0.480 0.842 0.500 CB 1.404 39 residues pruned to eliminate duplicates Z: 31 18.157 2.031 0.499 0.564 0.867 0.467 CB 1.181 31 residues pruned to eliminate duplicates Z: 8 17.767 2.145 1.186 0.597 0.857 0.714 CB 1.522 8 residues pruned to eliminate duplicates Z: 11 5.258 1.541 0.641 0.331 0.700 0.300 CA 1.131 11 residues pruned to eliminate duplicates Z: 11 14.729 1.859 1.029 0.474 0.900 0.800 CB 1.409 11 residues pruned to eliminate duplicates Z: 21 10.387 1.617 0.332 0.747 0.850 0.550 CB 1.017 20 residues pruned to eliminate duplicates Z: 9 8.788 1.744 0.507 0.856 1.000 0.625 CB 0.872 9 residues pruned to eliminate duplicates Z: 19 11.035 1.799 0.418 0.500 0.778 0.444 N 1.311 19 residues pruned to eliminate duplicates Z: 11 4.180 1.703 -0.042 0.490 0.900 0.700 CB 0.910 9 residues pruned to eliminate duplicates Z: 14 5.294 1.464 0.155 0.392 0.923 0.846 CB 1.054 Z: 8 6.484 1.614 0.491 0.701 0.857 0.857 CB 0.989 8 residues pruned to eliminate duplicates Z: 10 3.994 1.665 -0.118 0.419 0.889 0.556 CB 1.109 9 residues pruned to eliminate duplicates Z: 6 6.841 1.629 0.603 0.714 0.800 0.600 CB 1.206 6 residues pruned to eliminate duplicates Z: 36 23.743 2.164 0.685 0.475 0.886 0.457 CB 1.275 36 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 7 1.308 1.405 -0.155 0.393 0.833 0.667 CB 0.605 ? 7 1.910 1.407 -0.132 0.545 0.833 0.667 CB 0.733 ? Z: 8 8.469 1.832 0.254 0.726 1.000 1.000 CB 1.136 8 residues pruned to eliminate duplicates Z: 7 9.891 1.846 0.481 0.664 1.000 1.000 CB 1.269 7 residues pruned to eliminate duplicates Z: 6 3.199 1.411 0.338 0.263 0.800 0.600 CA 1.242 6 residues pruned to eliminate duplicates Z: 7 9.068 1.834 0.331 0.688 1.000 0.833 CB 1.276 7 residues pruned to eliminate duplicates Z: 7 10.412 1.914 0.632 0.516 1.000 0.667 CA 1.339 7 residues pruned to eliminate duplicates Z: 12 12.438 1.990 0.635 0.549 0.818 0.364 CB 1.343 12 residues pruned to eliminate duplicates Z: 10 10.966 1.959 0.635 0.553 0.889 0.556 CB 1.219 10 residues pruned to eliminate duplicates Z: 11 11.564 1.877 0.521 0.533 0.900 0.500 CB 1.378 20 residues pruned to eliminate duplicates Z: 7 13.216 1.772 1.207 0.491 1.000 0.333 CA 1.392 7 residues pruned to eliminate duplicates Z: 20 11.849 1.879 0.611 0.232 0.842 0.316 CB 1.457 20 residues pruned to eliminate duplicates Z: 33 17.003 1.834 0.714 0.343 0.938 0.594 CB 1.209 33 residues pruned to eliminate duplicates Z: 6 2.819 1.560 0.547 0.316 0.800 0.200 CB 0.800 6 residues pruned to eliminate duplicates Z: 58 30.190 2.164 0.816 0.387 0.860 0.509 CB 1.335 58 residues pruned to eliminate duplicates Z: 14 10.062 1.956 0.588 0.313 0.846 0.538 CB 1.307 14 residues pruned to eliminate duplicates Z: 35 21.610 2.002 0.714 0.386 0.882 0.471 CB 1.382 35 residues pruned to eliminate duplicates Z: 35 21.564 1.963 0.625 0.406 0.941 0.529 CB 1.360 35 residues pruned to eliminate duplicates Z: 6 5.867 1.462 0.909 0.367 1.000 0.400 CB 1.085 6 residues pruned to eliminate duplicates Z: 34 15.085 1.817 0.719 0.304 0.879 0.606 CB 1.191 33 residues pruned to eliminate duplicates Z: 6 2.486 1.753 0.154 0.230 0.800 0.400 CB 0.941 6 residues pruned to eliminate duplicates Z: 30 13.637 1.859 0.491 0.256 0.931 0.483 CB 1.298 30 residues pruned to eliminate duplicates Z: 29 14.621 1.969 0.547 0.307 0.857 0.571 CB 1.311 29 residues pruned to eliminate duplicates Z: 27 14.430 1.987 0.571 0.270 0.923 0.577 CB 1.276 27 residues pruned to eliminate duplicates Z: 34 17.042 2.019 0.548 0.358 0.879 0.455 CB 1.258 36 residues pruned to eliminate duplicates Z: 6 3.164 1.638 0.323 0.266 0.800 0.600 C 1.066 6 residues pruned to eliminate duplicates Z: 93 39.737 2.236 0.750 0.432 0.815 0.522 CB 1.393 93 residues pruned to eliminate duplicates Z: 50 25.846 2.145 0.791 0.362 0.837 0.490 CB 1.333 50 residues pruned to eliminate duplicates Z: 43 25.087 2.116 0.777 0.385 0.905 0.643 CB 1.286 43 residues pruned to eliminate duplicates Z: 33 31.065 2.285 0.854 0.447 0.875 0.500 CB 1.565 33 residues pruned to eliminate duplicates Z: 101 47.414 2.245 0.753 0.480 0.880 0.480 CB 1.396 101 residues pruned to eliminate duplicates Z: 26 26.397 2.157 0.971 0.470 0.920 0.520 CB 1.391 26 residues pruned to eliminate duplicates Z: 23 20.480 2.138 0.744 0.369 0.955 0.500 CB 1.412 23 residues pruned to eliminate duplicates Z: 65 33.035 2.169 0.793 0.386 0.875 0.484 CB 1.369 65 residues pruned to eliminate duplicates Z: 33 31.173 2.247 1.087 0.437 0.844 0.594 CB 1.487 33 residues pruned to eliminate duplicates Z: 53 36.432 2.246 0.979 0.440 0.827 0.558 CB 1.462 53 residues pruned to eliminate duplicates Z: 23 21.608 2.214 1.097 0.353 0.818 0.545 CB 1.422 23 residues pruned to eliminate duplicates Z: 33 33.905 2.288 1.070 0.424 0.875 0.469 CB 1.565 33 residues pruned to eliminate duplicates Z: 23 24.774 2.106 1.056 0.445 0.909 0.500 CB 1.420 23 residues pruned to eliminate duplicates Z: 110 49.266 2.200 0.761 0.483 0.872 0.505 CB 1.422 110 residues pruned to eliminate duplicates Z: 53 33.812 2.337 0.815 0.436 0.827 0.538 CB 1.428 53 residues pruned to eliminate duplicates Z: 13 15.556 2.223 1.005 0.386 0.750 0.417 CB 1.516 13 residues pruned to eliminate duplicates Z: 23 25.566 2.270 0.956 0.440 0.818 0.682 CB 1.596 23 residues pruned to eliminate duplicates Z: 84 48.463 2.283 0.928 0.441 0.880 0.506 CB 1.461 84 residues pruned to eliminate duplicates Z: 44 28.627 2.136 0.945 0.399 0.860 0.628 CB 1.358 44 residues pruned to eliminate duplicates Z: 58 33.012 2.136 0.915 0.414 0.860 0.596 CB 1.361 57 residues pruned to eliminate duplicates Z: 6 2.031 1.720 0.214 0.379 0.600 0.000 CB 0.826 6 residues pruned to eliminate duplicates Z: 21 28.273 2.277 1.154 0.411 0.950 0.650 CB 1.490 21 residues pruned to eliminate duplicates Z: 19 14.861 2.116 0.794 0.411 0.778 0.444 CB 1.303 19 residues pruned to eliminate duplicates Z: 11 11.971 2.010 0.986 0.323 0.900 0.400 CA 1.281 11 residues pruned to eliminate duplicates Z: 87 43.392 2.277 0.766 0.461 0.849 0.581 CB 1.425 87 residues pruned to eliminate duplicates Z: 10 13.273 2.036 1.028 0.486 0.889 0.667 CA 1.223 10 residues pruned to eliminate duplicates Z: 12 14.056 2.017 0.834 0.352 1.000 0.545 CB 1.345 12 residues pruned to eliminate duplicates Z: 17 18.715 2.224 0.975 0.490 0.812 0.562 CB 1.324 17 residues pruned to eliminate duplicates Z: 18 19.227 2.108 0.848 0.492 0.882 0.647 CA 1.368 18 residues pruned to eliminate duplicates Z: 39 25.664 2.226 0.776 0.420 0.868 0.605 CB 1.318 39 residues pruned to eliminate duplicates Z: 33 22.990 2.280 0.838 0.445 0.719 0.531 CB 1.429 33 residues pruned to eliminate duplicates Z: 59 39.092 2.259 0.806 0.477 0.862 0.621 CB 1.493 59 residues pruned to eliminate duplicates Z: 66 36.739 2.251 0.893 0.464 0.815 0.508 CB 1.361 66 residues pruned to eliminate duplicates Z: 76 40.814 2.228 0.778 0.515 0.853 0.600 CB 1.373 76 residues pruned to eliminate duplicates Z: 36 27.208 2.278 0.763 0.414 0.829 0.400 CB 1.512 36 residues pruned to eliminate duplicates Z: 50 36.072 2.277 0.812 0.453 0.857 0.571 CB 1.528 50 residues pruned to eliminate duplicates Z: 64 33.565 2.214 0.851 0.451 0.778 0.508 CB 1.394 64 residues pruned to eliminate duplicates Z: 22 13.725 2.066 0.623 0.415 0.714 0.476 CB 1.368 22 residues pruned to eliminate duplicates Z: 58 30.880 2.170 0.633 0.435 0.895 0.368 CB 1.379 58 residues pruned to eliminate duplicates Z: 48 42.553 2.311 0.881 0.490 0.936 0.511 CB 1.541 48 residues pruned to eliminate duplicates Z: 49 35.791 2.233 0.811 0.468 0.896 0.562 CB 1.473 49 residues pruned to eliminate duplicates Z: 57 34.865 2.244 0.842 0.431 0.857 0.482 CB 1.413 57 residues pruned to eliminate duplicates Z: 45 31.163 2.326 0.745 0.446 0.841 0.455 CB 1.455 45 residues pruned to eliminate duplicates Z: 67 43.936 2.271 0.878 0.455 0.864 0.515 CB 1.538 67 residues pruned to eliminate duplicates Z: 46 40.420 2.313 0.936 0.479 0.889 0.556 CB 1.546 46 residues pruned to eliminate duplicates Z: 61 37.454 2.231 0.849 0.442 0.850 0.550 CB 1.463 61 residues pruned to eliminate duplicates Z: 40 31.402 2.285 0.805 0.493 0.872 0.538 CB 1.408 40 residues pruned to eliminate duplicates Z: 61 45.377 2.275 1.000 0.464 0.883 0.517 CB 1.511 61 residues pruned to eliminate duplicates Z: 61 36.975 2.251 0.800 0.476 0.867 0.517 CB 1.393 61 residues pruned to eliminate duplicates Z: 28 18.825 2.201 0.612 0.348 0.815 0.444 CB 1.478 28 residues pruned to eliminate duplicates Z: 35 30.148 2.279 0.874 0.444 0.853 0.500 CB 1.503 35 residues pruned to eliminate duplicates Z: 68 39.105 2.325 0.837 0.440 0.836 0.493 CB 1.423 68 residues pruned to eliminate duplicates Z: 59 33.819 2.162 0.733 0.452 0.845 0.483 CB 1.473 59 residues pruned to eliminate duplicates Z: 48 29.958 2.191 0.764 0.443 0.872 0.362 CB 1.375 48 residues pruned to eliminate duplicates Z: 16 33.819 2.494 1.078 0.629 0.867 0.667 CB 1.722 16 residues pruned to eliminate duplicates Z: 51 37.416 2.270 0.969 0.493 0.840 0.580 CB 1.419 51 residues pruned to eliminate duplicates Z: 12 14.149 2.250 0.831 0.524 0.818 0.455 CB 1.236 12 residues pruned to eliminate duplicates Z: 83 49.483 2.296 0.966 0.460 0.854 0.561 CB 1.477 83 residues pruned to eliminate duplicates Z: 24 12.300 1.865 0.869 0.366 0.783 0.478 CB 1.086 24 residues pruned to eliminate duplicates Z: 68 41.055 2.273 0.824 0.450 0.881 0.418 CB 1.446 68 residues pruned to eliminate duplicates Z: 46 37.760 2.322 0.863 0.464 0.889 0.600 CB 1.517 46 residues pruned to eliminate duplicates Z: 66 41.546 2.195 0.777 0.537 0.892 0.569 CB 1.428 66 residues pruned to eliminate duplicates Z: 36 42.144 2.291 1.237 0.553 0.829 0.543 CB 1.593 36 residues pruned to eliminate duplicates Z: 25 30.237 2.269 0.979 0.509 0.917 0.583 CB 1.487 25 residues pruned to eliminate duplicates Z: 52 35.017 2.168 0.800 0.540 0.922 0.510 CB 1.311 52 residues pruned to eliminate duplicates Z: 35 43.719 2.295 1.192 0.536 0.912 0.559 CB 1.577 35 residues pruned to eliminate duplicates Z: 62 43.057 2.250 0.936 0.474 0.885 0.590 CB 1.468 62 residues pruned to eliminate duplicates Z: 49 41.131 2.256 0.982 0.521 0.917 0.562 CB 1.419 49 residues pruned to eliminate duplicates Z: 51 32.506 2.142 0.829 0.546 0.860 0.600 CB 1.304 51 residues pruned to eliminate duplicates Z: 51 42.766 2.276 0.939 0.503 0.920 0.600 CB 1.486 51 residues pruned to eliminate duplicates Z: 76 37.081 2.183 0.799 0.464 0.827 0.547 CB 1.368 76 residues pruned to eliminate duplicates Z: 80 43.828 2.237 0.876 0.462 0.886 0.456 CB 1.379 80 residues pruned to eliminate duplicates Z: 21 19.029 2.128 0.966 0.365 0.800 0.400 CB 1.470 21 residues pruned to eliminate duplicates Z: 27 22.263 2.236 0.764 0.436 0.769 0.500 CB 1.537 27 residues pruned to eliminate duplicates Z: 56 39.027 2.270 0.960 0.457 0.836 0.600 CB 1.477 56 residues pruned to eliminate duplicates Z: 46 33.898 2.186 0.935 0.468 0.867 0.533 CB 1.424 46 residues pruned to eliminate duplicates Z: 31 18.155 1.939 0.574 0.517 0.833 0.433 CB 1.282 31 residues pruned to eliminate duplicates Z: 53 34.408 2.152 0.796 0.510 0.865 0.481 CB 1.412 53 residues pruned to eliminate duplicates Z: 69 40.749 2.187 0.785 0.496 0.897 0.529 CB 1.417 69 residues pruned to eliminate duplicates Z: 60 30.475 2.130 0.745 0.458 0.898 0.458 CB 1.240 60 residues pruned to eliminate duplicates Z: 54 41.940 2.300 0.897 0.472 0.906 0.547 CB 1.500 54 residues pruned to eliminate duplicates Z: 13 7.717 1.808 0.465 0.399 0.833 0.333 CB 1.122 13 residues pruned to eliminate duplicates Z: 13 6.581 1.859 0.533 0.407 0.667 0.167 CB 1.102 13 residues pruned to eliminate duplicates Z: 11 7.002 1.996 0.391 0.488 0.700 0.200 CB 1.153 11 residues pruned to eliminate duplicates Z: 12 10.319 1.939 0.433 0.678 0.818 0.273 CB 1.162 12 residues pruned to eliminate duplicates Z: 12 10.265 1.975 0.461 0.605 0.818 0.364 CB 1.186 12 residues pruned to eliminate duplicates Z: 46 32.492 2.087 0.967 0.529 0.889 0.578 CB 1.289 47 residues pruned to eliminate duplicates Z: 13 15.541 1.735 0.936 0.694 1.000 0.667 CB 1.119 13 residues pruned to eliminate duplicates Z: 11 10.527 1.676 0.399 0.696 1.000 0.700 CB 1.187 11 residues pruned to eliminate duplicates Z: 20 13.489 1.874 0.409 0.646 0.895 0.579 CB 1.143 20 residues pruned to eliminate duplicates Z: 12 12.827 1.804 0.564 0.633 0.909 0.545 CA 1.331 12 residues pruned to eliminate duplicates Z: 8 11.079 1.796 0.663 0.732 1.000 0.857 CB 1.137 8 residues pruned to eliminate duplicates Z: 13 9.947 1.684 0.696 0.661 0.917 0.667 CB 0.945 13 residues pruned to eliminate duplicates Z: 12 9.948 1.792 0.377 0.626 0.909 0.636 CB 1.188 12 residues pruned to eliminate duplicates Z: 13 13.214 1.795 0.677 0.679 0.833 0.583 CB 1.290 13 residues pruned to eliminate duplicates Z: 11 12.279 1.877 0.530 0.792 0.900 0.600 CB 1.163 11 residues pruned to eliminate duplicates Z: 13 13.560 1.974 0.538 0.494 0.917 0.583 CA 1.415 13 residues pruned to eliminate duplicates Z: 38 24.120 2.048 0.540 0.417 0.865 0.622 CA 1.586 38 residues pruned to eliminate duplicates Z: 38 28.166 2.096 0.672 0.431 0.919 0.541 CA 1.544 38 residues pruned to eliminate duplicates Z: 40 24.892 2.018 0.580 0.430 0.897 0.590 CA 1.498 40 residues pruned to eliminate duplicates Z: 38 26.177 2.052 0.617 0.438 0.919 0.595 CA 1.505 38 residues pruned to eliminate duplicates Z: 39 27.082 2.027 0.741 0.415 0.895 0.579 CA 1.521 39 residues pruned to eliminate duplicates Z: 28 15.799 1.969 0.626 0.384 0.741 0.519 CA 1.451 28 residues pruned to eliminate duplicates Z: 57 34.745 2.090 0.716 0.424 0.911 0.554 CB 1.538 57 residues pruned to eliminate duplicates Z: 36 26.911 2.050 0.710 0.441 0.886 0.514 CB 1.557 36 residues pruned to eliminate duplicates Z: 31 21.601 2.067 0.621 0.382 0.900 0.433 CA 1.483 31 residues pruned to eliminate duplicates Z: 67 32.403 2.030 0.738 0.419 0.879 0.576 CB 1.399 67 residues pruned to eliminate duplicates Z: 22 16.865 1.995 0.448 0.490 0.857 0.619 CB 1.501 22 residues pruned to eliminate duplicates Z: 81 34.635 2.047 0.660 0.431 0.875 0.475 CB 1.399 81 residues pruned to eliminate duplicates Z: 23 19.449 1.993 0.669 0.467 0.864 0.500 CB 1.493 23 residues pruned to eliminate duplicates Z: 30 23.544 2.139 0.651 0.404 0.897 0.586 CA 1.528 30 residues pruned to eliminate duplicates Z: 59 32.183 2.045 0.771 0.407 0.879 0.552 CB 1.463 59 residues pruned to eliminate duplicates Z: 28 22.929 2.091 0.731 0.390 0.852 0.556 CB 1.608 28 residues pruned to eliminate duplicates Z: 38 23.096 2.025 0.557 0.399 0.892 0.541 CA 1.501 38 residues pruned to eliminate duplicates Z: 38 26.637 2.048 0.704 0.424 0.892 0.568 CB 1.523 38 residues pruned to eliminate duplicates Z: 35 22.381 2.037 0.591 0.397 0.912 0.529 CB 1.449 35 residues pruned to eliminate duplicates Z: 110 39.425 2.043 0.598 0.447 0.881 0.495 CB 1.388 110 residues pruned to eliminate duplicates Z: 111 38.672 2.027 0.625 0.451 0.891 0.518 CB 1.322 111 residues pruned to eliminate duplicates Z: 39 32.041 2.081 0.713 0.451 0.947 0.579 CA 1.618 39 residues pruned to eliminate duplicates Z: 38 29.629 2.073 0.722 0.463 0.865 0.568 CB 1.639 38 residues pruned to eliminate duplicates Z: 33 27.612 2.148 0.672 0.439 0.906 0.562 CB 1.597 33 residues pruned to eliminate duplicates Z: 36 26.013 2.093 0.616 0.438 0.886 0.514 CB 1.565 36 residues pruned to eliminate duplicates Z: 21 17.135 2.078 0.453 0.317 0.950 0.600 CA 1.635 21 residues pruned to eliminate duplicates Z: 59 30.926 2.056 0.676 0.419 0.862 0.586 CB 1.488 59 residues pruned to eliminate duplicates Z: 36 27.203 2.064 0.728 0.446 0.943 0.543 CB 1.445 36 residues pruned to eliminate duplicates Z: 27 25.000 2.011 0.615 0.474 0.962 0.462 CB 1.613 27 residues pruned to eliminate duplicates Z: 13 17.339 2.085 0.675 0.529 0.917 0.667 CA 1.518 13 residues pruned to eliminate duplicates Z: 40 25.023 2.042 0.687 0.449 0.821 0.615 CB 1.495 40 residues pruned to eliminate duplicates Z: 58 34.454 2.090 0.704 0.428 0.912 0.632 CB 1.514 58 residues pruned to eliminate duplicates Z: 59 35.042 2.068 0.740 0.452 0.914 0.603 CB 1.470 59 residues pruned to eliminate duplicates Z: 59 32.823 2.081 0.705 0.444 0.862 0.621 CB 1.493 59 residues pruned to eliminate duplicates Z: 44 29.787 2.095 0.802 0.407 0.884 0.628 CB 1.501 44 residues pruned to eliminate duplicates Z: 40 29.482 2.059 0.704 0.448 0.923 0.667 CA 1.538 40 residues pruned to eliminate duplicates Z: 27 26.459 2.079 1.089 0.473 0.885 0.615 CB 1.388 27 residues pruned to eliminate duplicates Z: 60 37.329 2.073 0.756 0.471 0.932 0.593 CB 1.475 60 residues pruned to eliminate duplicates Z: 68 33.398 2.074 0.672 0.419 0.881 0.507 CB 1.454 68 residues pruned to eliminate duplicates Z: 28 23.122 2.050 0.929 0.435 0.889 0.519 CB 1.354 28 residues pruned to eliminate duplicates Z: 28 21.200 1.981 0.855 0.450 0.926 0.593 CB 1.263 28 residues pruned to eliminate duplicates Z: 28 23.597 2.060 0.688 0.478 0.926 0.630 CB 1.442 28 residues pruned to eliminate duplicates Z: 26 25.423 2.067 0.820 0.480 1.000 0.560 CB 1.379 26 residues pruned to eliminate duplicates Z: 58 31.583 2.032 0.686 0.418 0.877 0.596 CB 1.516 58 residues pruned to eliminate duplicates Z: 114 34.984 2.003 0.520 0.432 0.876 0.513 CB 1.323 114 residues pruned to eliminate duplicates Z: 19 19.287 2.071 0.807 0.436 0.944 0.444 CB 1.374 19 residues pruned to eliminate duplicates Z: 68 32.695 2.072 0.682 0.416 0.851 0.552 CB 1.471 68 residues pruned to eliminate duplicates Z: 37 30.054 2.075 0.826 0.467 0.917 0.583 CB 1.492 37 residues pruned to eliminate duplicates Z: 29 18.045 1.999 0.624 0.440 0.929 0.464 CB 1.204 29 residues pruned to eliminate duplicates Z: 60 39.019 2.072 0.781 0.466 0.932 0.644 CB 1.528 59 residues pruned to eliminate duplicates Z: 6 8.351 1.666 1.114 0.377 1.000 0.800 CA 1.209 6 residues pruned to eliminate duplicates Z: 36 26.433 2.053 0.738 0.481 0.857 0.600 CB 1.489 36 residues pruned to eliminate duplicates Z: 107 40.020 2.045 0.594 0.470 0.887 0.575 CB 1.386 107 residues pruned to eliminate duplicates Z: 67 32.979 2.101 0.662 0.441 0.894 0.455 CB 1.382 67 residues pruned to eliminate duplicates Z: 59 36.324 2.080 0.690 0.482 0.914 0.603 CB 1.512 59 residues pruned to eliminate duplicates Z: 61 31.858 2.005 0.656 0.414 0.917 0.650 CB 1.478 61 residues pruned to eliminate duplicates Z: 92 33.041 2.044 0.562 0.413 0.857 0.615 CB 1.386 92 residues pruned to eliminate duplicates Z: 58 25.723 2.020 0.604 0.402 0.842 0.561 CB 1.385 58 residues pruned to eliminate duplicates Z: 31 18.615 2.025 0.673 0.422 0.867 0.633 CB 1.255 31 residues pruned to eliminate duplicates Z: 105 34.443 2.022 0.512 0.454 0.865 0.529 CB 1.338 110 residues pruned to eliminate duplicates Z: 7 7.793 1.446 0.969 0.434 1.000 0.833 C 1.196 7 residues pruned to eliminate duplicates Z: 20 14.133 2.066 0.544 0.420 0.842 0.579 CB 1.312 20 residues pruned to eliminate duplicates Z: 33 21.188 2.043 0.555 0.500 0.969 0.469 CB 1.217 33 residues pruned to eliminate duplicates Z: 33 18.039 1.995 0.537 0.442 0.875 0.594 CB 1.261 33 residues pruned to eliminate duplicates Z: 16 7.700 1.987 0.411 0.405 0.600 0.467 CB 1.305 16 residues pruned to eliminate duplicates Z: 47 24.832 2.036 0.559 0.490 0.891 0.500 CB 1.308 47 residues pruned to eliminate duplicates Z: 32 18.891 2.061 0.525 0.479 0.871 0.452 CB 1.267 32 residues pruned to eliminate duplicates Z: 34 17.931 2.034 0.617 0.439 0.848 0.455 CB 1.191 34 residues pruned to eliminate duplicates Z: 52 24.771 1.996 0.498 0.503 0.922 0.490 CB 1.255 52 residues pruned to eliminate duplicates Z: 109 41.646 2.039 0.662 0.448 0.898 0.602 CB 1.389 109 residues pruned to eliminate duplicates Z: 30 19.143 2.070 0.571 0.482 0.897 0.517 CB 1.242 30 residues pruned to eliminate duplicates Z: 41 20.048 1.856 0.523 0.507 0.950 0.400 CB 1.172 40 residues pruned to eliminate duplicates Z: 6 7.608 1.629 0.789 0.359 1.000 0.800 CA 1.359 6 residues pruned to eliminate duplicates Z: 28 19.264 1.993 0.786 0.506 0.852 0.481 CB 1.215 28 residues pruned to eliminate duplicates Z: 36 24.021 1.974 0.669 0.466 0.886 0.600 CB 1.440 36 residues pruned to eliminate duplicates Z: 48 27.727 2.003 0.718 0.494 0.915 0.532 CB 1.293 48 residues pruned to eliminate duplicates Z: 28 17.428 1.917 0.646 0.510 0.963 0.593 CB 1.094 28 residues pruned to eliminate duplicates Z: 27 16.906 1.931 0.632 0.486 0.846 0.500 CB 1.261 27 residues pruned to eliminate duplicates Z: 10 11.581 2.011 0.557 0.595 1.000 0.222 CB 1.126 10 residues pruned to eliminate duplicates Z: 63 28.955 1.950 0.637 0.438 0.935 0.548 CB 1.312 63 residues pruned to eliminate duplicates Z: 48 24.602 1.988 0.575 0.484 0.915 0.489 CB 1.274 48 residues pruned to eliminate duplicates Z: 45 23.600 2.023 0.750 0.513 0.864 0.523 CB 1.149 45 residues pruned to eliminate duplicates Z: 18 14.180 1.919 0.462 0.517 0.941 0.529 CB 1.281 18 residues pruned to eliminate duplicates Z: 25 18.229 1.976 0.555 0.562 0.958 0.625 CB 1.190 25 residues pruned to eliminate duplicates Z: 13 11.436 1.953 0.470 0.489 1.000 0.667 CB 1.163 13 residues pruned to eliminate duplicates Z: 26 16.114 1.934 0.604 0.526 0.920 0.640 CB 1.100 26 residues pruned to eliminate duplicates Z: 12 9.770 1.928 0.639 0.454 0.909 0.182 CB 1.075 12 residues pruned to eliminate duplicates Z: 19 14.781 1.904 0.667 0.466 0.944 0.389 CB 1.204 19 residues pruned to eliminate duplicates Z: 22 14.259 1.866 0.568 0.472 0.952 0.619 CA 1.148 22 residues pruned to eliminate duplicates Z: 53 25.995 1.951 0.616 0.473 0.942 0.500 CB 1.247 53 residues pruned to eliminate duplicates Z: 16 13.590 1.959 0.422 0.512 0.933 0.667 CA 1.334 16 residues pruned to eliminate duplicates Z: 32 17.681 1.928 0.655 0.450 0.935 0.516 CB 1.119 32 residues pruned to eliminate duplicates Z: 27 15.436 1.876 0.540 0.483 0.962 0.538 CB 1.109 27 residues pruned to eliminate duplicates Z: 17 12.857 1.920 0.576 0.486 0.938 0.500 CB 1.149 17 residues pruned to eliminate duplicates Z: 50 22.828 1.937 0.581 0.506 0.878 0.531 CB 1.206 50 residues pruned to eliminate duplicates Z: 33 28.545 2.121 0.755 0.386 0.938 0.625 CA 1.632 33 residues pruned to eliminate duplicates Z: 46 28.474 2.017 0.804 0.429 0.867 0.556 CB 1.450 46 residues pruned to eliminate duplicates Z: 9 12.975 1.746 0.751 0.643 1.000 0.500 CB 1.313 9 residues pruned to eliminate duplicates Z: 39 25.042 1.961 0.796 0.369 0.895 0.553 CA 1.484 39 residues pruned to eliminate duplicates Z: 37 28.577 2.069 0.738 0.433 0.917 0.556 CB 1.548 37 residues pruned to eliminate duplicates Z: 37 25.076 2.039 0.779 0.355 0.889 0.528 CB 1.517 37 residues pruned to eliminate duplicates Z: 7 7.336 1.833 0.712 0.472 1.000 0.333 CA 0.981 7 residues pruned to eliminate duplicates Z: 37 26.326 2.009 0.897 0.337 0.889 0.472 CB 1.546 37 residues pruned to eliminate duplicates Z: 36 27.804 2.038 0.984 0.396 0.886 0.571 CB 1.465 36 residues pruned to eliminate duplicates Z: 6 6.303 1.426 0.980 0.660 1.000 0.400 CB 0.860 6 residues pruned to eliminate duplicates Z: 37 26.115 2.038 0.647 0.390 0.972 0.528 CB 1.498 37 residues pruned to eliminate duplicates Z: 35 24.102 2.035 0.712 0.385 0.882 0.471 CB 1.519 35 residues pruned to eliminate duplicates Z: 27 23.372 2.099 0.710 0.342 0.962 0.538 CB 1.576 27 residues pruned to eliminate duplicates Z: 23 20.623 2.126 0.707 0.354 0.909 0.636 CB 1.560 23 residues pruned to eliminate duplicates Z: 37 28.143 2.035 0.815 0.389 0.917 0.556 CB 1.558 37 residues pruned to eliminate duplicates Z: 37 26.408 2.031 0.718 0.384 0.917 0.611 CB 1.556 37 residues pruned to eliminate duplicates Z: 31 22.784 2.048 0.741 0.319 0.967 0.633 CB 1.473 31 residues pruned to eliminate duplicates Z: 37 23.228 2.007 0.780 0.365 0.861 0.556 CB 1.454 37 residues pruned to eliminate duplicates Z: 37 27.839 2.045 0.702 0.419 0.972 0.500 CB 1.491 37 residues pruned to eliminate duplicates Z: 23 25.115 2.052 0.847 0.385 0.955 0.591 CA 1.672 23 residues pruned to eliminate duplicates Z: 49 31.145 2.030 0.791 0.447 0.875 0.583 CB 1.491 49 residues pruned to eliminate duplicates Z: 22 27.136 2.153 0.836 0.464 0.952 0.714 CB 1.632 22 residues pruned to eliminate duplicates Z: 36 24.607 2.041 0.712 0.448 0.829 0.600 CB 1.516 36 residues pruned to eliminate duplicates Z: 15 12.219 1.990 0.520 0.462 0.786 0.643 CA 1.428 15 residues pruned to eliminate duplicates Z: 38 26.893 2.034 0.687 0.449 0.892 0.595 CB 1.522 38 residues pruned to eliminate duplicates Z: 34 25.982 2.059 0.712 0.443 0.879 0.727 CB 1.548 34 residues pruned to eliminate duplicates Z: 38 25.736 1.965 0.806 0.401 0.919 0.595 CB 1.441 38 residues pruned to eliminate duplicates Z: 14 21.388 2.022 0.801 0.680 1.000 0.769 CB 1.380 14 residues pruned to eliminate duplicates Z: 37 23.299 2.024 0.813 0.405 0.778 0.667 CB 1.503 37 residues pruned to eliminate duplicates Z: 19 21.158 1.933 0.869 0.533 0.889 0.611 CB 1.503 19 residues pruned to eliminate duplicates Z: 36 22.643 1.966 0.683 0.418 0.914 0.486 CB 1.379 36 residues pruned to eliminate duplicates Z: 52 28.514 1.966 0.762 0.405 0.922 0.412 CB 1.382 52 residues pruned to eliminate duplicates Z: 10 13.040 1.983 0.673 0.603 0.889 0.667 CB 1.336 10 residues pruned to eliminate duplicates Z: 11 12.001 1.999 0.496 0.545 1.000 0.700 CB 1.215 11 residues pruned to eliminate duplicates Z: 34 18.199 1.959 0.666 0.349 0.848 0.485 CB 1.348 34 residues pruned to eliminate duplicates Z: 14 10.869 1.871 0.557 0.402 0.923 0.462 CB 1.242 14 residues pruned to eliminate duplicates Z: 18 13.810 1.823 0.782 0.458 0.824 0.529 CB 1.307 18 residues pruned to eliminate duplicates Z: 13 13.207 1.924 0.592 0.556 0.917 0.667 CB 1.286 13 residues pruned to eliminate duplicates Z: 20 13.511 1.895 0.575 0.425 0.842 0.526 CB 1.333 20 residues pruned to eliminate duplicates Z: 49 34.618 2.062 0.807 0.456 0.938 0.583 CB 1.496 49 residues pruned to eliminate duplicates 6 1.367 1.348 0.562 0.265 0.800 0.400 CB 0.474 ? 7 1.395 1.257 0.153 0.392 0.500 0.167 N 0.882 ? Z: 13 12.045 1.687 0.459 0.706 1.000 0.667 CB 1.171 14 residues pruned to eliminate duplicates Z: 10 8.593 1.717 0.500 0.691 1.000 0.778 CB 0.934 10 residues pruned to eliminate duplicates Z: 12 9.751 1.700 0.496 0.703 1.000 0.545 CB 0.961 12 residues pruned to eliminate duplicates Z: 17 8.645 1.765 0.293 0.703 0.938 0.688 CB 0.840 17 residues pruned to eliminate duplicates Z: 12 9.698 1.702 0.453 0.749 1.000 0.636 CB 0.947 12 residues pruned to eliminate duplicates Z: 13 9.791 1.688 0.426 0.761 1.000 0.417 CB 0.931 13 residues pruned to eliminate duplicates Z: 45 24.666 1.892 0.656 0.525 0.818 0.591 CB 1.416 45 residues pruned to eliminate duplicates Z: 19 11.669 1.710 0.555 0.712 0.889 0.611 CB 0.959 19 residues pruned to eliminate duplicates Z: 27 15.019 1.758 0.526 0.650 0.885 0.500 CB 1.079 26 residues pruned to eliminate duplicates Z: 11 10.590 1.684 0.447 0.865 0.900 0.600 CB 1.119 11 residues pruned to eliminate duplicates Z: 6 5.916 1.723 0.629 0.561 0.800 0.600 CA 1.111 6 residues pruned to eliminate duplicates Z: 13 8.580 1.767 0.582 0.612 0.833 0.417 CB 0.956 10 residues pruned to eliminate duplicates Z: 6 5.418 1.773 0.195 0.654 1.000 0.800 CB 0.991 6 residues pruned to eliminate duplicates Z: 26 12.358 1.686 0.591 0.556 0.800 0.560 CB 1.091 26 residues pruned to eliminate duplicates Z: 12 5.383 1.546 0.487 0.542 0.818 0.636 CB 0.828 12 residues pruned to eliminate duplicates Z: 14 7.577 1.715 0.441 0.577 0.923 0.615 CB 0.856 14 residues pruned to eliminate duplicates Z: 48 20.457 1.918 0.682 0.514 0.915 0.574 CB 0.997 48 residues pruned to eliminate duplicates Z: 17 21.114 2.185 0.716 0.538 1.000 0.438 CB 1.356 17 residues pruned to eliminate duplicates Z: 79 35.013 2.115 0.776 0.457 0.859 0.551 CB 1.284 79 residues pruned to eliminate duplicates Z: 30 35.994 2.299 0.925 0.543 1.000 0.621 CB 1.448 30 residues pruned to eliminate duplicates Z: 27 17.179 2.067 0.617 0.516 0.846 0.423 CB 1.173 27 residues pruned to eliminate duplicates Z: 27 19.691 2.066 0.770 0.503 0.846 0.423 CB 1.245 27 residues pruned to eliminate duplicates Z: 24 13.444 2.038 0.437 0.453 0.826 0.522 CB 1.215 24 residues pruned to eliminate duplicates Z: 13 12.147 2.009 0.776 0.479 0.917 0.667 CB 1.095 13 residues pruned to eliminate duplicates Z: 30 33.646 2.263 0.882 0.569 1.000 0.517 CB 1.372 30 residues pruned to eliminate duplicates Z: 30 10.823 1.948 0.444 0.403 0.690 0.414 CB 1.147 30 residues pruned to eliminate duplicates Z: 27 35.156 2.278 0.971 0.549 0.923 0.692 CB 1.586 27 residues pruned to eliminate duplicates Z: 29 17.165 2.000 0.618 0.467 0.821 0.536 CB 1.262 29 residues pruned to eliminate duplicates Z: 51 30.936 2.200 0.784 0.395 0.860 0.520 CB 1.448 51 residues pruned to eliminate duplicates Z: 52 32.376 2.215 0.827 0.410 0.863 0.549 CB 1.427 34 residues pruned to eliminate duplicates Z: 7 5.475 1.615 0.574 0.412 0.833 0.667 CB 1.157 7 residues pruned to eliminate duplicates Z: 10 14.325 2.019 1.151 0.445 0.889 0.667 CB 1.309 10 residues pruned to eliminate duplicates Z: 28 18.013 2.060 0.588 0.481 0.926 0.556 CB 1.167 28 residues pruned to eliminate duplicates Z: 17 11.475 1.977 0.769 0.430 0.875 0.375 CB 1.008 17 residues pruned to eliminate duplicates Z: 23 19.577 2.141 0.842 0.458 0.864 0.500 CB 1.279 23 residues pruned to eliminate duplicates Z: 77 40.667 2.168 0.785 0.456 0.895 0.579 CB 1.409 77 residues pruned to eliminate duplicates Z: 15 16.419 2.200 0.872 0.525 0.929 0.571 CB 1.120 15 residues pruned to eliminate duplicates Z: 65 36.945 2.250 0.628 0.474 0.906 0.516 CB 1.429 65 residues pruned to eliminate duplicates Z: 61 31.156 2.209 0.581 0.463 0.883 0.500 CB 1.354 61 residues pruned to eliminate duplicates Z: 71 38.791 2.240 0.733 0.444 0.871 0.571 CB 1.452 86 residues pruned to eliminate duplicates Z: 6 3.823 1.623 0.391 0.258 0.800 0.600 CA 1.248 Z: 6 2.169 1.751 0.038 0.182 0.600 0.000 N 1.305 6 residues pruned to eliminate duplicates Z: 37 25.795 2.128 0.808 0.463 0.889 0.500 CB 1.305 37 residues pruned to eliminate duplicates Z: 19 15.083 2.156 0.748 0.393 0.778 0.556 CB 1.359 19 residues pruned to eliminate duplicates Z: 45 26.960 2.250 0.507 0.409 0.886 0.432 CB 1.488 45 residues pruned to eliminate duplicates Z: 48 32.735 2.240 0.686 0.449 0.872 0.553 CB 1.527 48 residues pruned to eliminate duplicates Z: 25 26.467 2.339 0.607 0.449 0.875 0.542 CB 1.730 25 residues pruned to eliminate duplicates Z: 45 29.078 2.248 0.542 0.459 0.886 0.523 CB 1.488 45 residues pruned to eliminate duplicates Z: 59 27.918 2.195 0.637 0.388 0.810 0.466 CB 1.418 59 residues pruned to eliminate duplicates Z: 49 25.479 2.180 0.675 0.386 0.854 0.479 CB 1.331 41 residues pruned to eliminate duplicates Z: 6 4.218 1.714 0.412 0.295 1.000 0.000 CB 0.981 Z: 6 4.063 1.643 0.424 0.230 0.800 0.600 CB 1.330 Z: 6 2.599 1.473 0.306 0.380 0.800 0.600 CA 0.858 Z: 6 9.273 2.148 0.267 0.601 1.000 0.400 CA 1.384 Z: 6 6.088 1.973 0.406 0.212 1.000 0.800 CA 1.378 Z: 6 4.578 1.955 0.851 0.167 0.600 0.600 CA 1.412 Z: 7 6.554 1.768 1.003 0.484 0.667 0.333 CB 1.153 19 residues pruned to eliminate duplicates Z: 7 7.518 1.502 0.745 0.824 1.000 0.833 N 0.885 7 residues pruned to eliminate duplicates Z: 6 7.856 1.557 0.770 0.848 1.000 0.800 N 0.946 6 residues pruned to eliminate duplicates Z: 9 6.585 1.543 0.359 0.627 0.875 0.625 C 1.125 9 residues pruned to eliminate duplicates Z: 45 32.141 2.175 0.710 0.506 0.932 0.523 CB 1.389 45 residues pruned to eliminate duplicates Z: 16 5.856 1.727 0.242 0.279 0.733 0.333 CB 1.234 5 residues pruned to eliminate duplicates Z: 9 8.587 1.716 0.277 0.699 1.000 0.625 CB 1.155 Z: 7 11.886 1.909 0.744 0.869 1.000 0.667 CB 1.065 7 residues pruned to eliminate duplicates Z: 8 9.621 1.885 0.340 0.836 1.000 0.571 CB 1.078 8 residues pruned to eliminate duplicates Z: 10 8.462 1.817 0.474 0.699 0.889 0.778 CB 0.988 9 residues pruned to eliminate duplicates Z: 8 10.388 1.846 0.571 0.837 1.000 0.714 CB 1.013 8 residues pruned to eliminate duplicates Z: 41 23.066 1.984 0.657 0.515 0.900 0.525 CB 1.214 41 residues pruned to eliminate duplicates Z: 10 9.405 1.894 0.462 0.737 0.889 0.444 CB 1.030 10 residues pruned to eliminate duplicates Z: 12 11.026 1.805 0.648 0.742 0.909 0.636 CB 0.990 12 residues pruned to eliminate duplicates Z: 6 2.279 1.521 0.049 0.378 0.800 0.600 CB 0.910 6 residues pruned to eliminate duplicates Z: 28 18.422 1.889 0.744 0.448 0.852 0.444 CB 1.333 46 residues pruned to eliminate duplicates Z: 17 16.933 1.889 1.056 0.448 0.875 0.625 CB 1.314 Z: 6 3.978 1.645 0.238 0.399 1.000 0.200 CB 0.971 6 residues pruned to eliminate duplicates Z: 31 22.248 1.990 0.655 0.509 0.867 0.500 CB 1.410 50 residues pruned to eliminate duplicates Z: 6 4.173 1.785 0.099 0.618 1.000 0.800 CA 0.851 6 residues pruned to eliminate duplicates Z: 13 15.259 2.002 0.560 0.541 0.917 0.667 CA 1.478 13 residues pruned to eliminate duplicates Z: 16 21.069 2.140 0.650 0.622 0.933 0.533 CB 1.471 16 residues pruned to eliminate duplicates Z: 11 8.566 2.043 0.483 0.532 0.900 0.400 CA 0.963 11 residues pruned to eliminate duplicates Z: 16 19.884 2.090 0.640 0.582 0.933 0.533 CA 1.483 16 residues pruned to eliminate duplicates Z: 17 21.756 2.117 0.561 0.586 1.000 0.438 CB 1.516 17 residues pruned to eliminate duplicates Z: 16 22.124 2.134 0.769 0.609 0.933 0.667 CA 1.463 16 residues pruned to eliminate duplicates Z: 17 17.545 2.061 0.648 0.517 0.875 0.438 CB 1.450 17 residues pruned to eliminate duplicates Z: 16 17.560 2.102 0.801 0.486 0.867 0.533 CA 1.400 16 residues pruned to eliminate duplicates Z: 48 27.874 1.972 0.753 0.463 0.894 0.447 CB 1.367 70 residues pruned to eliminate duplicates 426 residues left after pruning, divided into chains as follows: A: 25 B: 6 C: 125 D: 126 E: 12 F: 51 G: 17 H: 64 CC for partial structure against native data = 36.81 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.394, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.456, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.542, Connect. = 0.744 for dens.mod. cycle 3 = 0.300, Contrast = 0.551, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.560, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.564, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.569, Connect. = 0.755 for dens.mod. cycle 7 = 0.300, Contrast = 0.570, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.572, Connect. = 0.757 for dens.mod. cycle 9 = 0.300, Contrast = 0.572, Connect. = 0.758 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3004 peaks > 0.5 sigma used to seed fragment search Space for about 617 unique residues taking solvent into account 587 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 25.274 2.282 0.876 0.495 0.842 0.526 CB 1.616 B: 46 31.983 2.232 0.745 0.453 0.844 0.533 CB 1.521 C: 36 28.501 2.083 0.768 0.435 0.914 0.543 CB 1.531 D: 63 36.016 2.255 0.800 0.436 0.839 0.581 CB 1.436 20 residues pruned to eliminate duplicates E: 50 36.581 2.239 0.801 0.467 0.898 0.469 CB 1.492 46 residues pruned to eliminate duplicates F: 82 38.916 2.154 0.715 0.457 0.901 0.481 CB 1.357 50 residues pruned to eliminate duplicates G: 66 35.624 2.276 0.739 0.423 0.831 0.508 CB 1.456 66 residues pruned to eliminate duplicates H: 101 44.771 2.079 0.956 0.436 0.920 0.520 CB 1.279 110 residues pruned to eliminate duplicates I: 36 24.310 2.029 0.511 0.453 0.943 0.657 CB 1.492 14 residues pruned to eliminate duplicates J: 17 17.165 1.978 0.855 0.432 0.875 0.500 CB 1.434 K: 50 30.577 2.171 0.729 0.460 0.837 0.469 CB 1.449 50 residues pruned to eliminate duplicates L: 30 20.543 2.086 0.546 0.519 0.862 0.586 CB 1.347 M: 59 35.934 2.068 0.694 0.447 0.931 0.586 CB 1.527 58 residues pruned to eliminate duplicates N: 30 24.824 2.195 0.866 0.508 0.793 0.586 CB 1.407 30 residues pruned to eliminate duplicates O: 63 34.431 2.248 0.769 0.442 0.839 0.435 CB 1.391 63 residues pruned to eliminate duplicates P: 48 33.010 2.055 0.673 0.475 0.894 0.660 CB 1.607 107 residues pruned to eliminate duplicates Q: 21 14.375 1.974 0.535 0.380 0.950 0.750 CB 1.268 21 residues pruned to eliminate duplicates R: 38 21.430 2.008 0.619 0.418 0.919 0.622 CB 1.284 38 residues pruned to eliminate duplicates S: 49 27.274 2.220 0.499 0.477 0.833 0.479 CB 1.452 49 residues pruned to eliminate duplicates T: 31 25.259 2.254 0.809 0.436 0.767 0.500 CB 1.576 31 residues pruned to eliminate duplicates U: 10 10.760 2.262 0.634 0.439 0.778 0.667 CB 1.328 V: 9 14.272 1.745 1.092 0.497 1.000 0.750 CB 1.386 9 residues pruned to eliminate duplicates W: 34 19.436 2.031 0.532 0.487 0.848 0.364 CB 1.298 33 residues pruned to eliminate duplicates X: 58 36.467 2.119 0.813 0.407 0.895 0.596 CB 1.550 Y: 32 18.960 2.059 0.473 0.483 0.839 0.452 CB 1.361 32 residues pruned to eliminate duplicates Z: 25 23.919 2.096 0.965 0.421 0.917 0.542 CB 1.404 25 residues pruned to eliminate duplicates Z: 41 26.777 2.058 0.597 0.456 0.875 0.650 CB 1.540 39 residues pruned to eliminate duplicates Z: 31 21.047 2.093 0.728 0.395 0.900 0.600 CB 1.319 31 residues pruned to eliminate duplicates Z: 13 17.123 2.228 0.608 0.528 0.917 0.750 CB 1.464 13 residues pruned to eliminate duplicates Z: 46 22.582 2.137 0.614 0.423 0.822 0.378 CB 1.285 46 residues pruned to eliminate duplicates Z: 12 6.493 1.785 0.492 0.479 0.636 0.455 CB 1.180 12 residues pruned to eliminate duplicates Z: 16 17.826 2.059 0.610 0.540 0.933 0.467 CA 1.430 Z: 10 10.359 1.967 0.918 0.473 1.000 0.556 CB 0.941 9 residues pruned to eliminate duplicates Z: 28 19.866 2.015 0.773 0.415 0.889 0.481 CB 1.316 18 residues pruned to eliminate duplicates Z: 35 27.696 2.195 0.920 0.415 0.882 0.500 CB 1.396 35 residues pruned to eliminate duplicates Z: 10 11.388 1.927 0.883 0.497 0.778 0.667 CB 1.349 Z: 24 15.711 1.966 0.640 0.435 0.826 0.478 CB 1.315 10 residues pruned to eliminate duplicates Z: 8 13.124 1.910 0.645 0.894 1.000 1.000 CB 1.133 Z: 11 11.090 1.933 0.602 0.523 0.900 0.400 CB 1.230 11 residues pruned to eliminate duplicates Z: 47 34.661 2.316 0.785 0.504 0.870 0.478 CB 1.416 47 residues pruned to eliminate duplicates Z: 9 9.519 1.953 0.552 0.504 0.875 0.750 CB 1.264 8 residues pruned to eliminate duplicates Z: 24 22.153 2.136 0.843 0.415 0.870 0.739 CB 1.474 24 residues pruned to eliminate duplicates Z: 16 27.094 2.413 1.129 0.548 0.800 0.667 CB 1.624 16 residues pruned to eliminate duplicates Z: 68 29.054 2.046 0.577 0.383 0.896 0.567 CB 1.391 68 residues pruned to eliminate duplicates Z: 25 25.086 2.155 0.814 0.496 0.833 0.583 CB 1.578 25 residues pruned to eliminate duplicates Z: 10 12.475 1.836 0.550 0.651 0.889 0.444 CB 1.428 Z: 51 24.506 2.125 0.639 0.338 0.920 0.440 CB 1.290 51 residues pruned to eliminate duplicates Z: 22 21.877 2.151 0.858 0.480 0.905 0.524 CB 1.348 22 residues pruned to eliminate duplicates Z: 14 30.790 2.417 0.977 0.633 0.923 0.615 CB 1.709 14 residues pruned to eliminate duplicates Z: 39 27.524 2.032 0.631 0.506 0.895 0.632 CB 1.496 40 residues pruned to eliminate duplicates Z: 7 9.657 2.079 0.748 0.287 1.000 0.667 CA 1.379 7 residues pruned to eliminate duplicates Z: 86 41.855 2.224 0.776 0.499 0.871 0.553 CB 1.322 76 residues pruned to eliminate duplicates Z: 42 25.538 2.097 0.773 0.407 0.878 0.512 CB 1.348 42 residues pruned to eliminate duplicates Z: 6 3.755 1.774 0.092 0.427 1.000 0.600 CB 0.935 Z: 6 4.142 1.455 0.574 0.800 1.000 0.800 CB 0.622 6 residues pruned to eliminate duplicates Z: 8 4.737 1.838 0.736 0.429 0.714 0.429 CB 0.846 8 residues pruned to eliminate duplicates Z: 18 15.749 1.936 0.675 0.496 0.882 0.471 CB 1.340 18 residues pruned to eliminate duplicates Z: 26 18.411 1.792 0.822 0.383 0.920 0.640 CB 1.389 Z: 21 18.659 2.134 0.842 0.501 0.800 0.500 CB 1.326 21 residues pruned to eliminate duplicates Z: 46 23.664 2.155 0.530 0.451 0.822 0.533 CB 1.368 46 residues pruned to eliminate duplicates Z: 51 33.619 2.199 0.807 0.499 0.820 0.440 CB 1.460 51 residues pruned to eliminate duplicates Z: 18 9.642 1.902 0.449 0.290 0.824 0.471 CB 1.304 Z: 8 13.799 1.981 0.724 0.871 1.000 0.857 CB 1.114 8 residues pruned to eliminate duplicates Z: 19 15.078 1.890 0.486 0.491 0.944 0.444 CB 1.351 Z: 49 34.830 2.234 0.878 0.475 0.875 0.479 CB 1.406 49 residues pruned to eliminate duplicates Z: 59 35.238 2.083 0.686 0.448 0.914 0.586 CB 1.521 59 residues pruned to eliminate duplicates Z: 17 13.661 1.887 0.748 0.566 0.812 0.625 CB 1.196 18 residues pruned to eliminate duplicates Z: 20 7.260 1.898 0.451 0.219 0.684 0.316 CB 1.229 20 residues pruned to eliminate duplicates Z: 36 25.789 2.038 0.662 0.403 0.914 0.657 CB 1.558 36 residues pruned to eliminate duplicates Z: 9 12.667 2.056 0.714 0.529 1.000 0.750 CB 1.235 9 residues pruned to eliminate duplicates Z: 17 16.831 2.129 0.691 0.455 0.812 0.438 CB 1.507 17 residues pruned to eliminate duplicates Z: 11 7.409 1.742 0.390 0.476 0.900 0.500 CB 1.102 10 residues pruned to eliminate duplicates Z: 16 9.314 1.790 0.662 0.513 0.800 0.667 CB 0.997 26 residues pruned to eliminate duplicates Z: 27 22.102 2.078 0.868 0.471 0.846 0.577 CB 1.359 20 residues pruned to eliminate duplicates Z: 29 21.867 2.008 0.747 0.462 0.964 0.536 CB 1.270 27 residues pruned to eliminate duplicates Z: 60 25.614 2.117 0.576 0.401 0.864 0.424 CB 1.283 60 residues pruned to eliminate duplicates Z: 8 9.163 1.707 0.833 0.590 1.000 0.714 CB 1.016 Z: 11 11.310 2.008 0.767 0.536 0.900 0.500 CB 1.081 Z: 89 38.493 2.160 0.773 0.445 0.830 0.477 CB 1.367 102 residues pruned to eliminate duplicates Z: 12 10.264 1.865 0.649 0.579 0.818 0.636 CB 1.140 12 residues pruned to eliminate duplicates Z: 11 17.408 2.170 0.831 0.460 1.000 0.600 CB 1.443 11 residues pruned to eliminate duplicates Z: 6 4.129 1.324 0.344 0.790 1.000 0.600 CA 0.804 6 residues pruned to eliminate duplicates Z: 9 7.297 1.678 0.895 0.395 0.750 0.500 CA 1.208 Z: 10 12.676 2.306 0.847 0.335 0.778 0.444 CB 1.526 10 residues pruned to eliminate duplicates Z: 58 34.019 2.201 0.726 0.437 0.877 0.474 CB 1.444 58 residues pruned to eliminate duplicates Z: 27 20.171 1.869 0.734 0.422 0.962 0.577 CA 1.377 27 residues pruned to eliminate duplicates Z: 21 17.031 2.180 0.801 0.461 0.800 0.600 CB 1.262 21 residues pruned to eliminate duplicates Z: 6 4.555 1.423 0.157 0.860 1.000 0.800 CA 0.910 6 residues pruned to eliminate duplicates Z: 12 12.389 1.819 1.036 0.440 0.818 0.636 CA 1.311 12 residues pruned to eliminate duplicates Z: 56 32.910 2.094 0.755 0.411 0.891 0.655 CB 1.488 56 residues pruned to eliminate duplicates Z: 20 19.422 2.011 0.887 0.424 0.947 0.632 CB 1.341 20 residues pruned to eliminate duplicates Z: 35 23.628 2.093 0.672 0.399 0.941 0.588 CB 1.369 35 residues pruned to eliminate duplicates Z: 22 14.715 1.984 0.616 0.462 0.810 0.714 CB 1.287 12 residues pruned to eliminate duplicates Z: 7 4.052 1.989 -0.152 0.370 1.000 0.667 CB 1.127 Z: 60 36.007 2.192 0.755 0.480 0.881 0.525 CB 1.412 60 residues pruned to eliminate duplicates Z: 38 30.734 2.225 0.797 0.483 0.919 0.541 CB 1.400 38 residues pruned to eliminate duplicates Z: 48 32.594 2.201 0.755 0.480 0.894 0.468 CB 1.404 48 residues pruned to eliminate duplicates Z: 7 8.810 1.971 0.594 0.529 0.833 0.500 CB 1.335 7 residues pruned to eliminate duplicates Z: 6 7.103 1.660 0.426 0.719 0.800 0.800 CA 1.376 6 residues pruned to eliminate duplicates Z: 10 5.276 1.796 0.147 0.446 0.778 0.667 CA 1.160 10 residues pruned to eliminate duplicates Z: 11 11.210 1.940 0.728 0.587 0.800 0.700 CB 1.216 11 residues pruned to eliminate duplicates Z: 6 7.025 1.578 0.560 0.775 1.000 0.600 N 1.001 Z: 38 15.310 1.736 0.633 0.329 0.865 0.459 CB 1.238 26 residues pruned to eliminate duplicates Z: 10 10.940 2.024 0.463 0.608 0.889 0.667 CB 1.250 10 residues pruned to eliminate duplicates Z: 19 20.006 1.927 1.019 0.407 1.000 0.611 CB 1.336 19 residues pruned to eliminate duplicates Z: 28 23.672 2.155 0.759 0.483 0.889 0.481 CB 1.375 28 residues pruned to eliminate duplicates Z: 31 16.200 1.917 0.501 0.477 0.933 0.500 CB 1.127 28 residues pruned to eliminate duplicates Z: 36 35.593 2.237 1.032 0.478 0.886 0.429 CB 1.528 42 residues pruned to eliminate duplicates Z: 41 25.667 2.049 0.557 0.423 0.900 0.525 CA 1.531 41 residues pruned to eliminate duplicates Z: 26 23.666 2.286 0.629 0.479 0.920 0.640 CB 1.411 26 residues pruned to eliminate duplicates Z: 17 9.801 1.969 0.358 0.235 0.938 0.438 CB 1.329 Z: 71 39.933 2.252 0.728 0.457 0.900 0.486 CB 1.424 71 residues pruned to eliminate duplicates Z: 49 30.673 2.076 0.589 0.458 0.896 0.625 CB 1.564 49 residues pruned to eliminate duplicates Z: 12 8.704 2.102 0.366 0.353 0.909 0.636 CB 1.179 12 residues pruned to eliminate duplicates Z: 8 6.394 1.865 0.889 0.389 0.571 0.429 CA 1.350 8 residues pruned to eliminate duplicates Z: 29 17.435 2.141 0.768 0.437 0.786 0.607 CB 1.182 29 residues pruned to eliminate duplicates Z: 14 10.773 1.865 0.645 0.521 0.769 0.385 CB 1.239 14 residues pruned to eliminate duplicates Z: 59 36.081 2.095 0.801 0.432 0.897 0.655 CB 1.502 59 residues pruned to eliminate duplicates Z: 14 8.763 1.833 0.449 0.350 0.846 0.538 CB 1.273 14 residues pruned to eliminate duplicates Z: 32 22.465 2.075 0.643 0.541 0.903 0.548 CB 1.259 30 residues pruned to eliminate duplicates Z: 7 4.575 1.666 0.169 0.372 0.833 0.500 CB 1.320 Z: 17 18.697 2.110 0.742 0.463 0.938 0.625 CB 1.409 17 residues pruned to eliminate duplicates Z: 35 22.224 1.931 0.829 0.434 0.882 0.500 CB 1.310 29 residues pruned to eliminate duplicates Z: 11 9.938 1.589 1.009 0.467 0.900 0.600 CA 1.131 11 residues pruned to eliminate duplicates Z: 10 9.741 1.677 0.569 0.866 0.889 0.778 CB 1.016 Z: 49 25.448 1.853 0.786 0.466 0.896 0.646 CB 1.282 66 residues pruned to eliminate duplicates Z: 53 29.343 2.155 0.817 0.378 0.865 0.577 CB 1.368 70 residues pruned to eliminate duplicates Z: 37 22.546 2.125 0.627 0.441 0.917 0.417 CB 1.260 37 residues pruned to eliminate duplicates Z: 7 9.417 1.928 0.538 0.561 1.000 0.833 CB 1.222 7 residues pruned to eliminate duplicates Z: 7 15.512 2.186 1.297 0.660 0.833 0.833 CB 1.305 7 residues pruned to eliminate duplicates Z: 6 4.433 1.886 -0.208 0.530 1.000 0.800 C 1.289 Z: 30 24.015 2.219 0.658 0.472 0.862 0.517 CB 1.447 30 residues pruned to eliminate duplicates Z: 17 9.628 1.816 0.330 0.285 1.000 0.562 CB 1.270 17 residues pruned to eliminate duplicates Z: 9 7.214 1.821 0.439 0.836 0.875 0.750 CB 0.832 9 residues pruned to eliminate duplicates Z: 59 30.470 2.143 0.717 0.366 0.931 0.552 CB 1.348 93 residues pruned to eliminate duplicates Z: 6 7.169 1.504 0.542 0.734 1.000 0.800 CA 1.120 6 residues pruned to eliminate duplicates Z: 15 10.516 1.874 0.646 0.546 0.786 0.500 CB 1.108 15 residues pruned to eliminate duplicates Z: 7 5.222 2.133 0.741 0.426 0.500 0.500 CA 1.239 Z: 11 4.411 1.471 0.450 0.271 0.800 0.500 N 1.060 11 residues pruned to eliminate duplicates Z: 24 13.526 1.905 0.472 0.473 0.913 0.609 CB 1.133 24 residues pruned to eliminate duplicates Z: 50 23.498 2.195 0.479 0.439 0.857 0.449 CB 1.285 50 residues pruned to eliminate duplicates Z: 7 9.436 1.791 0.854 0.654 0.833 0.833 CB 1.207 Z: 6 4.686 1.710 0.477 0.867 1.000 0.800 CB 0.607 Z: 7 11.228 1.996 0.667 0.870 1.000 0.833 CB 1.005 7 residues pruned to eliminate duplicates Z: 8 4.472 1.704 0.177 0.604 0.857 0.714 CA 0.890 8 residues pruned to eliminate duplicates Z: 36 39.056 2.238 0.907 0.557 0.971 0.514 CB 1.507 36 residues pruned to eliminate duplicates Z: 69 36.020 2.213 0.808 0.468 0.824 0.471 CB 1.369 76 residues pruned to eliminate duplicates Z: 15 8.766 1.985 0.490 0.476 0.714 0.571 CB 1.136 Z: 8 11.963 1.916 0.528 0.800 1.000 0.714 CB 1.187 8 residues pruned to eliminate duplicates Z: 8 6.746 1.923 0.566 0.340 0.714 0.143 CB 1.410 8 residues pruned to eliminate duplicates Z: 13 8.581 1.796 0.621 0.508 0.750 0.417 CA 1.126 Z: 31 21.691 2.127 0.847 0.423 0.867 0.533 CB 1.260 31 residues pruned to eliminate duplicates Z: 10 5.215 1.771 0.557 0.301 0.667 0.333 CB 1.180 9 residues pruned to eliminate duplicates Z: 16 14.917 1.952 0.645 0.441 0.867 0.533 CB 1.471 Z: 49 27.179 2.162 0.706 0.402 0.833 0.479 CB 1.416 49 residues pruned to eliminate duplicates Z: 49 31.581 2.206 0.690 0.482 0.896 0.521 CB 1.390 62 residues pruned to eliminate duplicates Z: 19 17.958 1.925 0.581 0.531 0.944 0.333 CA 1.429 19 residues pruned to eliminate duplicates Z: 9 5.302 1.705 -0.098 0.435 1.000 0.750 CB 1.303 7 residues pruned to eliminate duplicates Z: 29 21.546 2.123 0.846 0.452 0.821 0.571 CB 1.328 44 residues pruned to eliminate duplicates Z: 9 3.231 1.492 -0.038 0.303 0.875 0.375 CB 1.132 Z: 46 26.440 2.033 0.788 0.438 0.822 0.511 CB 1.406 46 residues pruned to eliminate duplicates Z: 12 7.372 2.054 0.152 0.389 0.818 0.727 CB 1.292 12 residues pruned to eliminate duplicates Z: 34 16.818 1.875 0.526 0.393 0.788 0.515 CB 1.454 34 residues pruned to eliminate duplicates Z: 16 34.780 2.317 1.282 0.548 0.933 0.600 CB 1.736 16 residues pruned to eliminate duplicates Z: 22 27.096 2.244 0.889 0.475 0.857 0.524 CB 1.669 22 residues pruned to eliminate duplicates Z: 7 3.554 1.615 0.453 0.423 0.500 0.500 C 1.340 Z: 8 4.360 1.606 0.084 0.524 0.857 0.714 N 1.077 Z: 14 9.645 1.776 0.525 0.500 0.846 0.615 CB 1.167 Z: 12 13.356 2.199 0.497 0.550 0.818 0.636 CB 1.424 12 residues pruned to eliminate duplicates Z: 27 20.270 1.992 0.825 0.378 0.962 0.462 CB 1.295 25 residues pruned to eliminate duplicates Z: 17 4.361 1.717 0.403 0.328 0.625 0.562 CB 0.875 17 residues pruned to eliminate duplicates Z: 18 9.597 1.678 0.632 0.451 0.882 0.647 CB 1.013 18 residues pruned to eliminate duplicates Z: 42 24.641 2.074 0.749 0.453 0.878 0.366 CB 1.268 42 residues pruned to eliminate duplicates Z: 10 4.449 1.606 0.400 0.295 0.778 0.444 CB 1.066 Z: 20 20.047 2.090 0.902 0.437 0.895 0.526 CB 1.380 20 residues pruned to eliminate duplicates Z: 19 9.719 1.731 0.331 0.669 0.833 0.556 CB 1.021 19 residues pruned to eliminate duplicates Z: 36 16.349 1.919 0.543 0.447 0.829 0.400 CB 1.189 35 residues pruned to eliminate duplicates Z: 21 20.367 2.003 0.698 0.564 0.850 0.500 CB 1.480 23 residues pruned to eliminate duplicates Z: 11 10.947 1.927 0.616 0.655 0.800 0.600 CB 1.203 Z: 8 4.565 2.031 0.857 0.421 0.571 0.429 CB 0.869 8 residues pruned to eliminate duplicates Z: 24 15.078 1.997 0.424 0.504 0.870 0.565 CB 1.266 24 residues pruned to eliminate duplicates Z: 15 13.024 1.928 0.564 0.605 0.857 0.500 CB 1.219 15 residues pruned to eliminate duplicates Z: 19 14.613 1.980 0.567 0.363 0.944 0.611 CB 1.361 19 residues pruned to eliminate duplicates Z: 6 6.388 2.018 0.287 0.490 1.000 0.800 CB 1.112 6 residues pruned to eliminate duplicates Z: 43 23.666 1.974 0.727 0.402 0.833 0.595 CB 1.425 43 residues pruned to eliminate duplicates Z: 13 12.326 1.990 0.470 0.524 0.917 0.583 CA 1.295 13 residues pruned to eliminate duplicates Z: 57 34.429 2.167 0.861 0.419 0.929 0.607 CB 1.336 71 residues pruned to eliminate duplicates Z: 23 14.868 1.860 0.599 0.379 0.864 0.545 CB 1.405 23 residues pruned to eliminate duplicates Z: 19 11.377 1.863 0.723 0.449 0.778 0.500 CB 1.133 19 residues pruned to eliminate duplicates Z: 18 9.559 1.737 0.504 0.254 0.824 0.412 N 1.429 19 residues pruned to eliminate duplicates Z: 7 3.955 1.552 0.159 0.562 0.833 0.667 CB 1.014 7 residues pruned to eliminate duplicates Z: 17 16.636 2.057 0.608 0.468 0.875 0.625 CB 1.485 17 residues pruned to eliminate duplicates Z: 86 30.903 2.009 0.571 0.441 0.859 0.553 CB 1.315 86 residues pruned to eliminate duplicates Z: 12 7.957 1.787 0.516 0.559 0.818 0.364 CB 1.022 12 residues pruned to eliminate duplicates Z: 35 23.946 2.016 0.806 0.438 0.882 0.529 CB 1.363 14 residues pruned to eliminate duplicates Z: 18 14.306 1.837 0.839 0.506 0.941 0.529 CB 1.085 16 residues pruned to eliminate duplicates Z: 27 31.157 2.279 0.904 0.509 0.885 0.654 CB 1.577 37 residues pruned to eliminate duplicates Z: 7 9.628 1.974 0.471 0.879 1.000 1.000 CB 0.982 7 residues pruned to eliminate duplicates Z: 13 10.949 1.984 0.619 0.431 0.750 0.583 CB 1.409 13 residues pruned to eliminate duplicates Z: 27 25.684 2.131 0.851 0.435 0.885 0.462 CB 1.544 27 residues pruned to eliminate duplicates Z: 23 12.787 2.027 0.396 0.314 0.818 0.500 CB 1.445 Z: 30 14.015 1.868 0.465 0.533 0.931 0.586 CB 0.989 23 residues pruned to eliminate duplicates Z: 7 7.257 1.719 0.279 0.756 1.000 0.667 CB 1.073 7 residues pruned to eliminate duplicates Z: 14 5.624 1.691 0.528 0.434 0.615 0.462 CB 1.050 14 residues pruned to eliminate duplicates Z: 69 32.607 2.171 0.758 0.485 0.838 0.544 CB 1.254 69 residues pruned to eliminate duplicates Z: 7 4.861 1.829 0.054 0.393 0.833 0.167 CA 1.384 8 residues pruned to eliminate duplicates Z: 10 3.875 1.554 0.178 0.254 0.889 0.556 N 1.052 10 residues pruned to eliminate duplicates Z: 6 8.710 1.960 0.203 0.490 1.000 0.400 N 1.668 6 residues pruned to eliminate duplicates Z: 61 29.923 1.968 0.660 0.422 0.900 0.517 CB 1.426 61 residues pruned to eliminate duplicates Z: 17 21.903 2.027 0.908 0.574 0.938 0.688 CB 1.405 17 residues pruned to eliminate duplicates Z: 18 19.403 2.037 0.623 0.553 0.941 0.529 CA 1.437 18 residues pruned to eliminate duplicates Z: 21 17.213 2.136 0.727 0.436 0.800 0.600 CB 1.393 21 residues pruned to eliminate duplicates Z: 50 32.893 2.209 0.731 0.506 0.878 0.571 CB 1.392 50 residues pruned to eliminate duplicates Z: 6 2.640 1.874 -0.253 0.436 0.800 0.800 CB 1.126 Z: 19 20.089 1.916 0.895 0.538 0.944 0.611 CB 1.331 19 residues pruned to eliminate duplicates Z: 7 7.002 1.833 0.503 0.638 1.000 0.667 CB 0.912 Z: 12 7.330 1.628 0.776 0.482 0.909 0.545 CB 0.857 Z: 9 10.406 1.954 0.418 0.734 0.875 0.875 CA 1.229 9 residues pruned to eliminate duplicates Z: 7 5.034 1.705 -0.122 0.566 0.833 0.667 C 1.545 7 residues pruned to eliminate duplicates Z: 9 4.525 1.604 0.089 0.647 0.875 0.750 CB 0.913 Z: 8 11.461 2.047 0.674 0.586 0.857 0.714 CB 1.359 8 residues pruned to eliminate duplicates Z: 8 5.441 1.759 0.071 0.576 1.000 0.714 CB 1.015 9 residues pruned to eliminate duplicates Z: 29 18.509 1.886 0.509 0.552 0.964 0.429 CB 1.211 29 residues pruned to eliminate duplicates Z: 37 22.114 2.121 0.696 0.443 0.833 0.444 CB 1.303 48 residues pruned to eliminate duplicates Z: 8 2.742 1.643 0.411 0.347 0.714 0.429 CB 0.739 8 residues pruned to eliminate duplicates Z: 33 16.536 1.777 0.494 0.656 0.844 0.562 CB 1.129 31 residues pruned to eliminate duplicates Z: 36 30.220 2.167 0.864 0.522 0.829 0.514 CB 1.492 36 residues pruned to eliminate duplicates Z: 8 4.376 1.432 0.563 0.361 0.857 0.571 CA 1.002 Z: 15 10.135 1.665 0.617 0.510 0.786 0.714 CB 1.269 15 residues pruned to eliminate duplicates Z: 6 8.989 1.945 0.053 0.625 1.000 0.600 N 1.744 8 residues pruned to eliminate duplicates Z: 32 25.282 2.094 0.586 0.419 0.903 0.548 CB 1.648 32 residues pruned to eliminate duplicates Z: 8 9.691 2.080 0.226 0.708 0.857 0.571 CB 1.387 8 residues pruned to eliminate duplicates Z: 24 19.123 2.135 0.677 0.430 0.826 0.609 CB 1.449 24 residues pruned to eliminate duplicates Z: 34 17.904 1.992 0.514 0.487 0.879 0.455 CB 1.192 34 residues pruned to eliminate duplicates Z: 33 17.031 1.922 0.455 0.479 0.906 0.469 CB 1.213 33 residues pruned to eliminate duplicates Z: 12 8.455 1.863 0.677 0.528 0.727 0.727 CA 1.092 14 residues pruned to eliminate duplicates Z: 22 21.618 2.289 0.664 0.527 0.762 0.429 CB 1.583 22 residues pruned to eliminate duplicates Z: 6 3.664 1.352 0.689 0.464 0.800 0.800 CB 0.930 Z: 8 7.776 2.059 0.151 0.479 1.000 0.571 CA 1.267 8 residues pruned to eliminate duplicates Z: 6 2.539 1.144 1.179 0.282 0.800 0.600 C 0.728 Z: 11 5.651 1.627 -0.032 0.641 0.800 0.700 CB 1.243 Z: 7 3.834 1.471 0.684 0.492 0.667 0.500 CB 0.955 7 residues pruned to eliminate duplicates Z: 19 13.681 1.869 0.678 0.284 0.944 0.500 CB 1.389 16 residues pruned to eliminate duplicates Z: 13 10.980 1.989 0.285 0.383 0.917 0.667 CB 1.533 Z: 15 11.033 1.919 0.311 0.501 0.929 0.500 CB 1.261 15 residues pruned to eliminate duplicates Z: 26 22.214 1.883 0.942 0.464 1.000 0.760 CB 1.260 26 residues pruned to eliminate duplicates Z: 21 12.191 1.693 0.692 0.319 0.950 0.450 CB 1.224 36 residues pruned to eliminate duplicates Z: 10 9.430 1.701 1.027 0.430 0.889 0.556 CB 1.103 11 residues pruned to eliminate duplicates Z: 6 4.853 1.506 0.132 0.595 1.000 0.800 CB 1.162 Z: 10 4.026 1.650 0.179 0.332 0.778 0.333 CA 1.066 Z: 9 10.397 1.822 0.577 0.616 0.875 0.625 CA 1.311 8 residues pruned to eliminate duplicates Z: 17 10.419 1.893 0.579 0.367 0.812 0.500 CB 1.237 17 residues pruned to eliminate duplicates Z: 11 10.230 1.710 0.580 0.818 0.900 0.500 CB 1.009 11 residues pruned to eliminate duplicates Z: 31 21.501 2.070 0.498 0.508 0.967 0.533 CB 1.300 31 residues pruned to eliminate duplicates Z: 15 19.706 2.019 0.688 0.620 1.000 0.643 CB 1.379 15 residues pruned to eliminate duplicates Z: 8 5.810 1.711 0.543 0.466 0.714 0.571 CB 1.206 8 residues pruned to eliminate duplicates Z: 13 14.152 1.993 0.721 0.508 0.917 0.667 CB 1.289 Z: 22 11.560 1.656 0.471 0.708 0.857 0.571 CB 1.000 22 residues pruned to eliminate duplicates Z: 10 10.041 1.921 0.577 0.599 0.889 0.444 CB 1.131 7 residues pruned to eliminate duplicates Z: 60 25.254 1.960 0.562 0.507 0.864 0.559 CB 1.234 60 residues pruned to eliminate duplicates Z: 18 12.994 1.996 0.463 0.471 0.882 0.529 CB 1.259 18 residues pruned to eliminate duplicates Z: 19 14.040 1.929 0.403 0.506 1.000 0.444 CA 1.216 19 residues pruned to eliminate duplicates Z: 31 21.716 2.205 0.586 0.430 0.833 0.500 CB 1.463 44 residues pruned to eliminate duplicates Z: 8 6.339 1.675 0.761 0.646 0.714 0.571 N 0.992 Z: 29 22.262 2.094 0.623 0.516 0.929 0.536 CB 1.313 29 residues pruned to eliminate duplicates Z: 7 2.014 1.760 -0.008 0.197 0.667 0.500 CB 1.014 Z: 58 30.076 2.053 0.688 0.441 0.825 0.667 CB 1.481 58 residues pruned to eliminate duplicates Z: 35 18.949 2.050 0.467 0.481 0.882 0.441 CB 1.248 35 residues pruned to eliminate duplicates Z: 7 10.548 1.787 0.954 0.606 0.833 0.667 CB 1.338 7 residues pruned to eliminate duplicates Z: 23 14.686 1.969 0.570 0.456 0.909 0.682 CB 1.166 20 residues pruned to eliminate duplicates Z: 6 2.584 1.775 -0.119 0.491 0.800 0.600 CB 0.932 Z: 69 32.499 2.149 0.583 0.505 0.868 0.456 CB 1.329 76 residues pruned to eliminate duplicates Z: 37 26.665 2.086 0.746 0.370 0.944 0.500 CB 1.485 64 residues pruned to eliminate duplicates Z: 13 7.428 1.758 0.436 0.499 0.750 0.500 CB 1.134 11 residues pruned to eliminate duplicates Z: 21 15.699 2.152 0.807 0.324 0.800 0.500 CB 1.369 21 residues pruned to eliminate duplicates Z: 54 33.649 2.245 0.713 0.461 0.868 0.509 CB 1.441 60 residues pruned to eliminate duplicates Z: 6 2.624 1.471 0.042 0.296 0.800 0.600 CA 1.203 Z: 7 5.498 1.613 0.219 0.710 1.000 0.500 CA 0.943 7 residues pruned to eliminate duplicates Z: 18 11.392 1.739 0.542 0.661 0.882 0.647 CB 1.006 18 residues pruned to eliminate duplicates Z: 6 4.480 1.505 1.319 0.297 0.600 0.600 CB 1.199 7 residues pruned to eliminate duplicates Z: 11 3.171 1.605 0.049 0.418 0.700 0.400 CB 0.927 7 residues pruned to eliminate duplicates Z: 10 9.097 1.882 0.741 0.553 0.778 0.333 CB 1.130 10 residues pruned to eliminate duplicates Z: 20 19.350 2.052 0.785 0.482 0.947 0.632 CB 1.303 20 residues pruned to eliminate duplicates 6 1.176 1.550 0.275 0.467 1.000 1.000 CB 0.275 ? Z: 15 14.144 1.879 0.706 0.447 0.786 0.500 CB 1.586 21 residues pruned to eliminate duplicates Z: 15 13.486 1.931 0.536 0.515 0.929 0.643 CA 1.289 15 residues pruned to eliminate duplicates Z: 8 4.201 1.454 0.149 0.327 1.000 0.571 N 1.149 Z: 14 7.784 1.763 0.234 0.709 0.923 0.615 CB 0.890 14 residues pruned to eliminate duplicates Z: 48 33.313 2.189 0.700 0.518 0.894 0.511 CB 1.436 48 residues pruned to eliminate duplicates Z: 7 6.163 1.894 0.582 0.627 0.667 0.667 CB 1.117 7 residues pruned to eliminate duplicates Z: 16 6.517 1.639 0.272 0.384 0.800 0.467 CB 1.142 16 residues pruned to eliminate duplicates Z: 30 21.893 2.083 0.571 0.532 0.897 0.621 CB 1.342 30 residues pruned to eliminate duplicates Z: 6 2.646 1.762 -0.001 0.612 0.800 0.600 CB 0.755 Z: 58 26.055 2.099 0.626 0.434 0.842 0.456 CB 1.286 58 residues pruned to eliminate duplicates Z: 29 18.625 1.839 0.749 0.381 0.893 0.571 CA 1.392 29 residues pruned to eliminate duplicates Z: 64 37.135 2.270 0.753 0.458 0.873 0.603 CB 1.406 64 residues pruned to eliminate duplicates Z: 14 8.074 1.847 0.300 0.453 0.846 0.538 CB 1.156 14 residues pruned to eliminate duplicates Z: 10 8.136 1.605 0.248 0.846 1.000 0.778 CB 1.006 10 residues pruned to eliminate duplicates Z: 6 4.936 1.476 0.768 0.503 0.800 0.600 CA 1.054 6 residues pruned to eliminate duplicates Z: 26 14.627 1.879 0.602 0.407 0.880 0.440 CB 1.218 26 residues pruned to eliminate duplicates Z: 6 6.034 1.536 0.932 0.790 1.000 0.800 CB 0.705 Z: 6 5.369 1.706 0.588 0.861 1.000 1.000 CB 0.651 6 residues pruned to eliminate duplicates Z: 9 11.983 1.873 0.872 0.579 0.875 0.625 CB 1.279 9 residues pruned to eliminate duplicates Z: 34 26.878 2.116 0.761 0.561 0.848 0.667 CB 1.395 34 residues pruned to eliminate duplicates Z: 71 34.002 2.189 0.748 0.441 0.857 0.429 CB 1.316 71 residues pruned to eliminate duplicates Z: 8 10.786 1.913 0.508 0.871 1.000 0.714 CB 1.031 8 residues pruned to eliminate duplicates Z: 10 7.504 1.734 0.905 0.429 0.778 0.778 CB 1.048 Z: 23 20.812 2.182 0.820 0.382 0.864 0.455 CB 1.467 33 residues pruned to eliminate duplicates Z: 8 3.512 1.584 -0.061 0.373 1.000 0.857 CB 1.022 Z: 21 11.603 1.778 0.526 0.356 0.900 0.500 CB 1.240 21 residues pruned to eliminate duplicates Z: 22 9.840 1.830 0.490 0.256 0.857 0.476 CB 1.215 19 residues pruned to eliminate duplicates Z: 7 6.537 1.967 0.330 0.495 1.000 0.667 CB 1.025 7 residues pruned to eliminate duplicates Z: 10 7.440 1.647 0.243 0.836 1.000 0.778 CB 0.907 10 residues pruned to eliminate duplicates Z: 34 19.495 2.011 0.504 0.436 0.879 0.455 CB 1.364 34 residues pruned to eliminate duplicates Z: 36 18.982 1.814 0.739 0.426 0.886 0.657 CB 1.240 36 residues pruned to eliminate duplicates Z: 6 2.191 1.539 0.421 0.295 0.600 0.600 CB 0.939 Z: 27 22.333 2.147 0.546 0.419 0.885 0.654 CA 1.623 27 residues pruned to eliminate duplicates Z: 6 2.601 1.422 0.623 0.388 0.800 0.600 CB 0.709 6 residues pruned to eliminate duplicates 6 1.816 1.117 0.119 0.436 0.800 0.600 CB 0.868 ? Z: 7 5.999 1.877 0.709 0.815 0.833 0.667 CB 0.697 7 residues pruned to eliminate duplicates Z: 19 10.110 1.740 0.645 0.357 0.889 0.500 CB 1.092 19 residues pruned to eliminate duplicates Z: 13 10.534 1.678 0.625 0.378 0.917 0.583 CA 1.386 13 residues pruned to eliminate duplicates Z: 16 19.598 2.046 0.728 0.548 0.933 0.667 CA 1.463 16 residues pruned to eliminate duplicates Z: 7 8.436 1.845 0.750 0.761 0.667 0.500 CB 1.269 Z: 16 7.966 1.737 0.410 0.675 0.800 0.600 CB 0.894 16 residues pruned to eliminate duplicates Z: 11 5.679 2.011 0.309 0.304 0.600 0.300 CB 1.415 11 residues pruned to eliminate duplicates Z: 20 6.785 1.732 0.359 0.347 0.684 0.316 CA 1.141 20 residues pruned to eliminate duplicates Z: 9 2.703 1.534 0.884 0.563 0.750 0.625 CB 0.415 9 residues pruned to eliminate duplicates Z: 10 5.896 1.862 -0.107 0.439 1.000 0.556 CB 1.258 8 residues pruned to eliminate duplicates Z: 18 8.276 1.746 0.307 0.676 0.824 0.588 CB 0.908 18 residues pruned to eliminate duplicates Z: 7 11.180 1.465 1.735 0.553 1.000 0.667 N 1.082 Z: 15 5.438 1.961 0.200 0.424 0.786 0.571 CB 0.851 Z: 6 5.614 1.468 0.595 0.761 1.000 0.600 CA 0.851 6 residues pruned to eliminate duplicates Z: 20 13.310 1.785 0.596 0.471 0.947 0.579 CB 1.165 21 residues pruned to eliminate duplicates Z: 8 4.344 1.597 0.322 0.597 0.857 0.429 CB 0.827 8 residues pruned to eliminate duplicates Z: 10 8.596 1.954 0.509 0.573 0.778 0.333 CB 1.164 10 residues pruned to eliminate duplicates Z: 13 12.842 1.844 0.781 0.431 1.000 0.667 CB 1.212 13 residues pruned to eliminate duplicates Z: 8 5.694 1.623 0.387 0.455 0.857 0.429 CA 1.168 8 residues pruned to eliminate duplicates Z: 14 14.232 1.891 0.565 0.629 0.923 0.615 CB 1.279 14 residues pruned to eliminate duplicates Z: 9 8.117 2.146 0.359 0.395 0.750 0.375 CB 1.465 9 residues pruned to eliminate duplicates Z: 6 6.116 1.765 0.662 0.632 0.800 0.600 N 1.029 Z: 8 3.270 1.488 0.606 0.651 0.714 0.714 CB 0.629 8 residues pruned to eliminate duplicates Z: 8 2.208 1.509 0.134 0.415 0.857 0.571 CB 0.622 Z: 8 3.487 1.367 0.642 0.209 0.857 0.429 O 0.967 Z: 31 21.830 2.085 0.499 0.500 0.967 0.467 CB 1.319 31 residues pruned to eliminate duplicates Z: 51 37.157 2.175 0.952 0.487 0.900 0.540 CB 1.394 66 residues pruned to eliminate duplicates Z: 20 14.424 1.885 0.847 0.283 0.895 0.632 CB 1.356 8 residues pruned to eliminate duplicates Z: 8 2.648 1.276 0.422 0.301 0.857 0.571 CB 0.803 Z: 42 25.124 1.957 0.824 0.427 0.902 0.537 CB 1.314 63 residues pruned to eliminate duplicates Z: 11 4.532 1.479 0.644 0.288 0.800 0.500 CB 0.935 11 residues pruned to eliminate duplicates Z: 12 6.040 1.533 0.805 0.454 0.818 0.455 CB 0.843 7 1.797 1.509 0.067 0.242 0.667 0.333 CB 0.921 ? Z: 29 17.620 1.943 0.633 0.474 0.929 0.500 CB 1.161 44 residues pruned to eliminate duplicates Z: 12 6.361 1.841 0.369 0.457 0.727 0.273 CB 1.093 Z: 6 3.476 1.324 0.542 0.508 0.800 0.400 N 0.944 4 residues pruned to eliminate duplicates Z: 19 13.392 1.816 0.762 0.562 0.833 0.611 CB 1.115 19 residues pruned to eliminate duplicates Z: 6 3.914 1.559 0.924 0.546 0.600 0.600 CB 0.930 Z: 6 4.341 1.674 -0.094 0.487 1.000 0.600 C 1.297 6 residues pruned to eliminate duplicates Z: 16 17.261 2.088 0.560 0.603 0.933 0.733 CB 1.329 16 residues pruned to eliminate duplicates Z: 6 3.337 1.482 0.713 0.364 0.800 0.600 CA 0.851 3 residues pruned to eliminate duplicates Z: 10 12.970 1.946 0.825 0.578 0.889 0.667 CB 1.271 10 residues pruned to eliminate duplicates Z: 6 5.089 1.646 0.915 0.240 0.800 0.400 C 1.219 Z: 10 10.286 1.649 0.784 0.568 1.000 0.444 CB 1.091 10 residues pruned to eliminate duplicates Z: 9 4.257 1.304 0.418 0.374 0.875 0.500 O 1.064 2 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 45 16.822 1.830 0.599 0.285 0.841 0.545 CB 1.313 77 residues pruned to eliminate duplicates Z: 26 15.013 1.956 0.703 0.365 0.920 0.560 CB 1.134 Z: 6 7.425 1.874 0.889 0.630 0.800 0.600 CB 1.038 6 residues pruned to eliminate duplicates Z: 12 6.601 1.687 0.672 0.464 0.727 0.636 CB 1.006 12 residues pruned to eliminate duplicates Z: 11 11.632 1.998 0.619 0.629 0.900 0.600 CB 1.119 12 residues pruned to eliminate duplicates Z: 6 4.068 1.598 0.291 0.419 0.800 0.400 CB 1.199 6 residues pruned to eliminate duplicates Z: 23 12.934 2.030 0.555 0.397 0.773 0.455 CB 1.260 23 residues pruned to eliminate duplicates Z: 17 10.040 1.948 0.431 0.303 0.812 0.562 CB 1.379 17 residues pruned to eliminate duplicates Z: 15 10.654 2.072 0.550 0.284 0.857 0.571 CB 1.319 15 residues pruned to eliminate duplicates Z: 25 13.184 1.924 0.451 0.433 0.875 0.583 CB 1.180 25 residues pruned to eliminate duplicates Z: 24 13.961 2.001 0.458 0.432 0.826 0.609 CB 1.296 24 residues pruned to eliminate duplicates Z: 18 9.468 1.845 0.447 0.353 0.824 0.588 CB 1.224 16 residues pruned to eliminate duplicates Z: 6 4.295 1.651 0.518 0.257 0.800 0.200 CB 1.265 6 residues pruned to eliminate duplicates Z: 20 10.357 1.885 0.445 0.296 0.842 0.474 CB 1.302 19 residues pruned to eliminate duplicates Z: 6 11.096 1.736 1.098 0.464 1.000 0.400 CB 1.414 6 residues pruned to eliminate duplicates Z: 14 10.842 1.995 0.368 0.275 0.923 0.538 CB 1.541 14 residues pruned to eliminate duplicates Z: 8 4.215 1.784 0.468 0.071 0.857 0.571 CB 1.242 8 residues pruned to eliminate duplicates Z: 17 7.528 1.923 0.116 0.239 0.875 0.438 CB 1.357 17 residues pruned to eliminate duplicates Z: 7 2.066 1.341 0.403 0.336 0.667 0.500 N 0.804 Z: 6 3.481 1.501 0.783 0.433 0.800 0.600 CB 0.779 6 residues pruned to eliminate duplicates Z: 25 19.779 1.988 0.712 0.387 1.000 0.500 CB 1.337 23 residues pruned to eliminate duplicates Z: 6 8.111 1.828 0.411 0.478 1.000 0.600 CA 1.438 6 residues pruned to eliminate duplicates Z: 13 11.240 1.908 0.584 0.530 0.917 0.583 CB 1.138 13 residues pruned to eliminate duplicates Z: 49 29.391 2.072 0.642 0.461 0.917 0.562 CB 1.415 49 residues pruned to eliminate duplicates Z: 24 17.537 1.996 0.652 0.418 0.826 0.478 CB 1.462 24 residues pruned to eliminate duplicates Z: 39 18.651 1.905 0.487 0.375 0.921 0.553 CB 1.325 39 residues pruned to eliminate duplicates Z: 18 13.730 1.876 0.739 0.257 0.882 0.353 CB 1.529 18 residues pruned to eliminate duplicates Z: 34 23.987 2.027 0.683 0.415 0.939 0.545 CB 1.424 34 residues pruned to eliminate duplicates Z: 44 26.657 2.056 0.662 0.390 0.907 0.512 CB 1.474 44 residues pruned to eliminate duplicates Z: 35 24.454 2.047 0.704 0.418 0.941 0.500 CB 1.391 35 residues pruned to eliminate duplicates Z: 17 11.029 2.004 0.500 0.280 0.812 0.438 CB 1.448 17 residues pruned to eliminate duplicates Z: 25 15.650 1.983 0.621 0.369 0.875 0.542 CB 1.308 25 residues pruned to eliminate duplicates Z: 25 11.737 1.962 0.292 0.343 0.833 0.417 CB 1.346 25 residues pruned to eliminate duplicates Z: 24 10.878 1.961 0.146 0.330 0.870 0.565 CB 1.399 24 residues pruned to eliminate duplicates Z: 17 10.544 1.941 0.600 0.240 0.875 0.562 CB 1.312 17 residues pruned to eliminate duplicates Z: 50 26.507 2.098 0.768 0.399 0.878 0.571 CB 1.294 50 residues pruned to eliminate duplicates Z: 59 26.284 2.011 0.685 0.373 0.897 0.431 CB 1.301 59 residues pruned to eliminate duplicates Z: 38 18.531 2.019 0.595 0.421 0.865 0.595 CB 1.189 38 residues pruned to eliminate duplicates Z: 27 15.795 2.044 0.645 0.301 0.885 0.500 CB 1.300 27 residues pruned to eliminate duplicates Z: 30 16.993 2.033 0.530 0.330 0.931 0.517 CB 1.313 30 residues pruned to eliminate duplicates Z: 10 18.148 2.180 0.781 0.493 1.000 0.667 CB 1.568 10 residues pruned to eliminate duplicates Z: 26 23.381 2.132 0.821 0.462 0.960 0.480 CB 1.304 26 residues pruned to eliminate duplicates Z: 43 22.650 2.154 0.677 0.358 0.881 0.643 CB 1.280 43 residues pruned to eliminate duplicates Z: 12 15.493 1.962 0.954 0.383 1.000 0.455 CB 1.379 12 residues pruned to eliminate duplicates Z: 15 21.916 2.165 0.900 0.572 0.929 0.571 CB 1.430 15 residues pruned to eliminate duplicates Z: 40 29.167 2.278 0.887 0.445 0.795 0.590 CB 1.447 40 residues pruned to eliminate duplicates Z: 23 22.203 2.158 0.665 0.519 0.864 0.591 CB 1.497 23 residues pruned to eliminate duplicates Z: 21 26.941 2.158 0.991 0.513 0.900 0.550 CB 1.538 21 residues pruned to eliminate duplicates Z: 28 17.664 2.103 0.622 0.374 0.889 0.630 CB 1.283 28 residues pruned to eliminate duplicates Z: 25 27.916 2.273 1.084 0.468 0.875 0.583 CB 1.420 25 residues pruned to eliminate duplicates Z: 51 29.155 2.165 0.873 0.411 0.860 0.540 CB 1.298 51 residues pruned to eliminate duplicates Z: 42 24.603 2.088 0.769 0.398 0.878 0.585 CB 1.319 42 residues pruned to eliminate duplicates Z: 35 33.725 2.228 1.033 0.457 0.853 0.588 CB 1.564 35 residues pruned to eliminate duplicates Z: 23 27.867 2.303 0.944 0.476 0.864 0.500 CB 1.574 23 residues pruned to eliminate duplicates Z: 33 28.998 2.250 0.943 0.466 0.844 0.531 CB 1.438 33 residues pruned to eliminate duplicates Z: 49 29.892 2.127 0.806 0.442 0.875 0.583 CB 1.363 49 residues pruned to eliminate duplicates Z: 12 17.534 2.318 1.146 0.397 0.909 0.727 CB 1.303 12 residues pruned to eliminate duplicates Z: 62 30.586 2.121 0.823 0.375 0.902 0.525 CB 1.284 62 residues pruned to eliminate duplicates Z: 34 32.990 2.226 1.062 0.398 0.909 0.576 CB 1.533 34 residues pruned to eliminate duplicates Z: 27 19.927 2.250 0.902 0.332 0.846 0.423 CB 1.298 27 residues pruned to eliminate duplicates Z: 49 30.880 2.128 0.815 0.426 0.917 0.583 CB 1.359 49 residues pruned to eliminate duplicates Z: 22 21.396 2.237 0.971 0.341 0.905 0.571 CB 1.392 22 residues pruned to eliminate duplicates Z: 28 19.276 2.064 0.751 0.415 0.852 0.593 CB 1.316 28 residues pruned to eliminate duplicates Z: 24 23.454 2.121 0.900 0.483 0.870 0.522 CB 1.419 24 residues pruned to eliminate duplicates Z: 35 27.443 2.193 0.931 0.412 0.882 0.529 CB 1.381 35 residues pruned to eliminate duplicates Z: 17 18.187 2.223 0.957 0.416 0.875 0.688 CB 1.304 17 residues pruned to eliminate duplicates Z: 21 23.596 2.230 1.162 0.409 0.900 0.600 CB 1.337 21 residues pruned to eliminate duplicates Z: 19 17.041 2.122 0.751 0.417 0.833 0.444 CA 1.414 19 residues pruned to eliminate duplicates Z: 19 21.759 2.151 1.057 0.378 0.778 0.444 CB 1.698 19 residues pruned to eliminate duplicates Z: 24 19.110 2.212 0.611 0.435 0.913 0.435 CB 1.310 24 residues pruned to eliminate duplicates Z: 65 30.334 2.142 0.805 0.421 0.859 0.609 CB 1.239 65 residues pruned to eliminate duplicates Z: 42 25.928 2.334 0.563 0.452 0.805 0.463 CB 1.448 42 residues pruned to eliminate duplicates Z: 40 29.610 2.209 0.763 0.455 0.872 0.538 CB 1.462 40 residues pruned to eliminate duplicates Z: 57 31.103 2.253 0.810 0.430 0.804 0.446 CB 1.364 57 residues pruned to eliminate duplicates Z: 30 26.297 2.367 0.745 0.435 0.828 0.414 CB 1.528 30 residues pruned to eliminate duplicates Z: 55 40.902 2.308 0.840 0.475 0.907 0.426 CB 1.482 55 residues pruned to eliminate duplicates Z: 50 30.212 2.274 0.684 0.448 0.796 0.510 CB 1.494 50 residues pruned to eliminate duplicates Z: 73 31.583 2.167 0.644 0.381 0.875 0.569 CB 1.355 73 residues pruned to eliminate duplicates Z: 10 12.106 2.016 0.922 0.473 0.889 0.333 CB 1.204 Z: 6 5.780 1.699 0.452 0.260 1.000 0.600 CB 1.379 6 residues pruned to eliminate duplicates Z: 47 25.832 2.194 0.935 0.407 0.783 0.543 CB 1.264 57 residues pruned to eliminate duplicates Z: 59 28.627 2.230 0.710 0.471 0.759 0.552 CB 1.339 59 residues pruned to eliminate duplicates Z: 51 30.638 2.220 0.778 0.420 0.840 0.540 CB 1.421 51 residues pruned to eliminate duplicates Z: 49 32.739 2.190 0.724 0.463 0.896 0.562 CB 1.450 49 residues pruned to eliminate duplicates Z: 67 33.429 2.199 0.661 0.481 0.848 0.500 CB 1.353 67 residues pruned to eliminate duplicates Z: 50 30.187 2.232 0.742 0.445 0.837 0.510 CB 1.402 50 residues pruned to eliminate duplicates Z: 19 13.298 2.088 0.552 0.330 0.944 0.500 CB 1.234 19 residues pruned to eliminate duplicates Z: 29 26.944 2.364 0.619 0.406 0.893 0.500 CB 1.645 29 residues pruned to eliminate duplicates Z: 33 29.735 2.335 0.722 0.461 0.906 0.469 CB 1.501 33 residues pruned to eliminate duplicates Z: 51 31.864 2.224 0.773 0.433 0.860 0.460 CB 1.425 51 residues pruned to eliminate duplicates Z: 56 36.089 2.248 0.930 0.454 0.800 0.509 CB 1.469 56 residues pruned to eliminate duplicates Z: 79 36.723 2.143 0.751 0.460 0.885 0.551 CB 1.305 79 residues pruned to eliminate duplicates Z: 49 40.852 2.249 0.957 0.500 0.938 0.500 CB 1.429 49 residues pruned to eliminate duplicates Z: 50 32.261 2.227 0.678 0.471 0.898 0.510 CB 1.414 50 residues pruned to eliminate duplicates Z: 37 32.499 2.270 0.907 0.483 0.889 0.500 CB 1.432 37 residues pruned to eliminate duplicates Z: 35 36.560 2.229 1.033 0.532 0.941 0.529 CB 1.425 35 residues pruned to eliminate duplicates Z: 43 29.927 2.290 0.863 0.435 0.810 0.548 CB 1.430 43 residues pruned to eliminate duplicates Z: 34 38.141 2.304 0.982 0.516 0.909 0.576 CB 1.575 34 residues pruned to eliminate duplicates Z: 46 33.707 2.256 0.843 0.467 0.889 0.556 CB 1.405 46 residues pruned to eliminate duplicates Z: 34 35.016 2.292 0.973 0.537 0.909 0.576 CB 1.429 34 residues pruned to eliminate duplicates Z: 60 37.802 2.203 0.926 0.492 0.847 0.559 CB 1.379 60 residues pruned to eliminate duplicates Z: 36 31.869 2.253 0.926 0.516 0.886 0.571 CB 1.379 36 residues pruned to eliminate duplicates Z: 31 22.474 2.282 0.725 0.436 0.833 0.500 CB 1.336 31 residues pruned to eliminate duplicates Z: 38 32.314 2.286 0.899 0.502 0.838 0.514 CB 1.458 38 residues pruned to eliminate duplicates Z: 36 31.493 2.268 0.925 0.510 0.829 0.571 CB 1.457 36 residues pruned to eliminate duplicates Z: 19 25.518 2.368 0.711 0.488 0.889 0.333 CB 1.691 19 residues pruned to eliminate duplicates Z: 45 34.090 2.208 0.852 0.490 0.886 0.477 CB 1.433 45 residues pruned to eliminate duplicates Z: 24 19.177 2.103 0.735 0.462 0.870 0.348 CB 1.311 24 residues pruned to eliminate duplicates Z: 60 33.531 2.220 0.798 0.448 0.847 0.525 CB 1.361 60 residues pruned to eliminate duplicates Z: 49 37.130 2.255 0.933 0.483 0.875 0.583 CB 1.430 49 residues pruned to eliminate duplicates Z: 65 38.555 2.177 0.778 0.519 0.891 0.562 CB 1.372 65 residues pruned to eliminate duplicates Z: 64 39.903 2.201 0.785 0.476 0.921 0.571 CB 1.424 64 residues pruned to eliminate duplicates Z: 48 37.462 2.267 0.904 0.516 0.851 0.574 CB 1.464 48 residues pruned to eliminate duplicates Z: 50 40.066 2.242 0.920 0.500 0.878 0.592 CB 1.515 50 residues pruned to eliminate duplicates Z: 49 42.293 2.244 0.948 0.525 0.938 0.521 CB 1.454 49 residues pruned to eliminate duplicates Z: 23 18.874 2.060 0.785 0.366 0.864 0.500 CB 1.463 23 residues pruned to eliminate duplicates Z: 49 35.150 2.236 0.886 0.478 0.938 0.479 CB 1.312 49 residues pruned to eliminate duplicates Z: 27 16.493 2.002 0.503 0.530 0.846 0.500 CB 1.234 27 residues pruned to eliminate duplicates Z: 26 30.208 2.253 0.955 0.510 0.920 0.640 CB 1.476 26 residues pruned to eliminate duplicates Z: 44 27.737 2.114 0.795 0.453 0.884 0.558 CB 1.324 44 residues pruned to eliminate duplicates Z: 27 21.733 2.148 0.870 0.430 0.885 0.385 CB 1.290 27 residues pruned to eliminate duplicates Z: 47 31.647 2.175 0.811 0.449 0.935 0.478 CB 1.336 47 residues pruned to eliminate duplicates Z: 51 34.527 2.170 0.715 0.542 0.860 0.560 CB 1.464 51 residues pruned to eliminate duplicates Z: 66 28.994 2.118 0.672 0.434 0.800 0.462 CB 1.358 66 residues pruned to eliminate duplicates Z: 18 11.152 1.883 0.314 0.622 0.882 0.353 CB 1.104 18 residues pruned to eliminate duplicates Z: 18 13.501 1.953 0.610 0.612 0.882 0.412 CB 1.062 18 residues pruned to eliminate duplicates Z: 11 7.623 1.826 0.214 0.682 1.000 0.600 CB 0.920 11 residues pruned to eliminate duplicates Z: 14 7.920 1.711 0.392 0.580 0.846 0.538 CB 1.009 14 residues pruned to eliminate duplicates Z: 18 16.045 1.928 0.678 0.665 0.882 0.765 CB 1.170 18 residues pruned to eliminate duplicates Z: 19 12.062 1.786 0.444 0.560 0.889 0.611 CB 1.169 19 residues pruned to eliminate duplicates Z: 20 12.939 1.956 0.472 0.624 0.842 0.526 CB 1.090 20 residues pruned to eliminate duplicates Z: 7 12.471 2.013 0.737 0.885 1.000 1.000 CB 1.051 7 residues pruned to eliminate duplicates Z: 31 19.095 1.973 0.684 0.529 0.833 0.600 CB 1.223 31 residues pruned to eliminate duplicates Z: 11 13.987 1.977 0.686 0.792 0.900 0.800 CB 1.141 11 residues pruned to eliminate duplicates Z: 9 14.310 1.958 0.840 0.894 1.000 0.875 CB 1.007 9 residues pruned to eliminate duplicates Z: 68 31.577 2.034 0.651 0.432 0.881 0.537 CB 1.399 68 residues pruned to eliminate duplicates Z: 39 31.557 2.142 0.601 0.462 0.947 0.632 CA 1.639 40 residues pruned to eliminate duplicates Z: 6 7.601 1.618 0.911 0.377 1.000 0.400 CA 1.254 7 residues pruned to eliminate duplicates Z: 7 8.495 1.903 0.488 0.530 0.833 0.833 CB 1.426 7 residues pruned to eliminate duplicates Z: 25 21.475 1.979 0.688 0.423 0.917 0.667 CB 1.550 25 residues pruned to eliminate duplicates Z: 38 27.308 2.069 0.667 0.417 0.919 0.541 CB 1.544 38 residues pruned to eliminate duplicates Z: 14 9.669 2.004 0.404 0.464 0.769 0.462 CB 1.286 14 residues pruned to eliminate duplicates Z: 38 23.931 2.068 0.629 0.354 0.865 0.432 CA 1.582 38 residues pruned to eliminate duplicates Z: 47 29.202 2.061 0.732 0.435 0.848 0.565 CB 1.521 47 residues pruned to eliminate duplicates Z: 38 31.573 2.146 0.710 0.458 0.892 0.595 CB 1.656 38 residues pruned to eliminate duplicates Z: 75 34.629 2.086 0.689 0.420 0.878 0.595 CB 1.413 75 residues pruned to eliminate duplicates Z: 100 35.786 2.052 0.600 0.422 0.879 0.505 CB 1.352 100 residues pruned to eliminate duplicates Z: 91 36.633 2.057 0.682 0.434 0.878 0.478 CB 1.361 91 residues pruned to eliminate duplicates Z: 38 30.851 2.146 0.752 0.427 0.892 0.595 CB 1.631 38 residues pruned to eliminate duplicates Z: 48 27.588 2.049 0.672 0.392 0.851 0.511 CA 1.547 48 residues pruned to eliminate duplicates Z: 38 32.260 2.138 0.724 0.432 0.919 0.649 CB 1.680 38 residues pruned to eliminate duplicates Z: 60 37.435 2.095 0.789 0.454 0.898 0.695 CB 1.518 60 residues pruned to eliminate duplicates Z: 59 30.636 2.051 0.638 0.447 0.845 0.483 CB 1.497 59 residues pruned to eliminate duplicates Z: 59 33.653 2.092 0.652 0.417 0.931 0.569 CB 1.498 59 residues pruned to eliminate duplicates Z: 59 37.466 2.098 0.817 0.428 0.914 0.621 CB 1.522 59 residues pruned to eliminate duplicates Z: 57 37.382 2.118 0.793 0.447 0.911 0.571 CB 1.525 57 residues pruned to eliminate duplicates Z: 34 27.050 2.159 0.630 0.431 0.909 0.606 CB 1.581 34 residues pruned to eliminate duplicates Z: 66 35.451 2.062 0.769 0.430 0.892 0.585 CB 1.453 66 residues pruned to eliminate duplicates Z: 58 32.867 2.088 0.668 0.403 0.912 0.614 CB 1.517 58 residues pruned to eliminate duplicates Z: 35 25.268 2.079 0.705 0.405 0.882 0.500 CB 1.531 35 residues pruned to eliminate duplicates Z: 16 14.175 1.968 0.603 0.380 0.867 0.533 CB 1.521 16 residues pruned to eliminate duplicates Z: 33 29.584 2.100 0.774 0.487 0.906 0.500 CB 1.570 33 residues pruned to eliminate duplicates Z: 60 36.271 2.079 0.738 0.434 0.932 0.593 CB 1.501 60 residues pruned to eliminate duplicates Z: 59 32.518 2.065 0.733 0.412 0.897 0.586 CB 1.459 59 residues pruned to eliminate duplicates Z: 40 30.991 2.065 0.757 0.448 0.923 0.615 CB 1.563 40 residues pruned to eliminate duplicates Z: 76 37.240 2.068 0.709 0.457 0.893 0.640 CB 1.423 76 residues pruned to eliminate duplicates Z: 37 29.438 2.139 0.695 0.446 0.889 0.667 CB 1.610 37 residues pruned to eliminate duplicates Z: 90 36.285 2.067 0.623 0.436 0.876 0.506 CB 1.397 90 residues pruned to eliminate duplicates Z: 71 34.659 2.045 0.727 0.438 0.900 0.629 CB 1.389 71 residues pruned to eliminate duplicates Z: 65 33.513 2.072 0.781 0.455 0.859 0.594 CB 1.383 65 residues pruned to eliminate duplicates Z: 36 25.484 2.008 0.699 0.429 0.943 0.429 CB 1.442 36 residues pruned to eliminate duplicates Z: 30 23.321 1.920 0.870 0.429 0.966 0.517 CB 1.344 30 residues pruned to eliminate duplicates Z: 57 38.472 2.112 0.798 0.427 0.946 0.625 CB 1.543 57 residues pruned to eliminate duplicates Z: 20 15.451 1.968 0.958 0.443 0.842 0.526 CB 1.158 20 residues pruned to eliminate duplicates Z: 60 33.376 2.077 0.737 0.413 0.864 0.559 CB 1.525 60 residues pruned to eliminate duplicates Z: 59 34.736 2.067 0.716 0.427 0.914 0.603 CB 1.518 59 residues pruned to eliminate duplicates Z: 80 31.390 2.069 0.628 0.405 0.848 0.582 CB 1.366 80 residues pruned to eliminate duplicates Z: 60 33.623 2.048 0.652 0.464 0.898 0.644 CB 1.494 60 residues pruned to eliminate duplicates Z: 101 43.077 2.046 0.665 0.459 0.920 0.590 CB 1.434 101 residues pruned to eliminate duplicates Z: 92 37.477 2.043 0.643 0.428 0.890 0.549 CB 1.417 92 residues pruned to eliminate duplicates Z: 19 19.522 2.030 0.906 0.439 0.944 0.667 CB 1.342 19 residues pruned to eliminate duplicates Z: 60 36.374 2.087 0.688 0.463 0.932 0.576 CB 1.497 60 residues pruned to eliminate duplicates Z: 60 33.247 2.069 0.710 0.411 0.898 0.610 CB 1.496 60 residues pruned to eliminate duplicates Z: 70 25.238 1.951 0.543 0.433 0.870 0.478 CB 1.244 70 residues pruned to eliminate duplicates Z: 60 37.423 2.061 0.736 0.441 0.949 0.576 CB 1.525 58 residues pruned to eliminate duplicates Z: 6 5.421 1.597 0.956 0.415 0.800 0.600 C 1.060 6 residues pruned to eliminate duplicates Z: 32 25.141 2.003 0.768 0.443 0.968 0.484 CB 1.397 32 residues pruned to eliminate duplicates Z: 111 41.591 2.024 0.661 0.461 0.909 0.545 CB 1.351 111 residues pruned to eliminate duplicates Z: 18 17.222 2.006 0.745 0.409 0.882 0.412 CA 1.488 18 residues pruned to eliminate duplicates Z: 11 13.699 2.071 0.755 0.462 0.900 0.700 CB 1.376 11 residues pruned to eliminate duplicates Z: 21 17.677 1.954 0.874 0.436 0.900 0.600 CB 1.281 21 residues pruned to eliminate duplicates Z: 59 35.246 2.086 0.761 0.418 0.914 0.534 CB 1.501 59 residues pruned to eliminate duplicates Z: 36 17.723 1.933 0.598 0.454 0.857 0.514 CB 1.186 36 residues pruned to eliminate duplicates Z: 27 16.073 2.000 0.621 0.441 0.846 0.462 CB 1.221 27 residues pruned to eliminate duplicates Z: 36 19.101 2.025 0.605 0.459 0.857 0.486 CB 1.208 36 residues pruned to eliminate duplicates Z: 31 18.988 2.096 0.538 0.470 0.867 0.600 CB 1.280 31 residues pruned to eliminate duplicates Z: 9 3.939 1.765 0.556 0.081 0.750 0.500 CB 1.163 9 residues pruned to eliminate duplicates Z: 33 18.379 2.083 0.549 0.443 0.812 0.531 CB 1.314 33 residues pruned to eliminate duplicates Z: 17 9.790 1.960 0.424 0.395 0.750 0.438 CB 1.306 17 residues pruned to eliminate duplicates Z: 50 21.303 1.992 0.534 0.444 0.816 0.449 CB 1.292 50 residues pruned to eliminate duplicates Z: 18 10.298 1.954 0.499 0.390 0.765 0.471 CB 1.253 18 residues pruned to eliminate duplicates Z: 81 33.278 2.050 0.645 0.418 0.875 0.650 CB 1.374 81 residues pruned to eliminate duplicates Z: 14 14.738 1.995 0.504 0.529 1.000 0.615 CB 1.324 14 residues pruned to eliminate duplicates Z: 33 17.346 2.030 0.414 0.482 0.812 0.469 CB 1.340 33 residues pruned to eliminate duplicates Z: 25 16.102 2.077 0.344 0.428 0.875 0.417 CB 1.451 25 residues pruned to eliminate duplicates Z: 27 16.797 2.033 0.644 0.440 0.769 0.462 CB 1.363 27 residues pruned to eliminate duplicates Z: 24 18.016 2.028 0.462 0.478 0.913 0.435 CB 1.419 24 residues pruned to eliminate duplicates Z: 33 22.783 2.067 0.629 0.500 0.938 0.500 CB 1.275 33 residues pruned to eliminate duplicates Z: 53 24.836 2.036 0.699 0.454 0.827 0.596 CB 1.262 53 residues pruned to eliminate duplicates Z: 23 16.528 2.065 0.375 0.551 0.909 0.500 CB 1.299 23 residues pruned to eliminate duplicates Z: 36 17.903 2.001 0.527 0.426 0.829 0.457 CB 1.291 36 residues pruned to eliminate duplicates Z: 33 19.624 2.057 0.570 0.504 0.844 0.406 CB 1.268 33 residues pruned to eliminate duplicates Z: 25 20.448 2.063 0.625 0.496 0.917 0.375 CB 1.364 25 residues pruned to eliminate duplicates Z: 33 22.590 2.070 0.505 0.543 0.938 0.531 CB 1.312 33 residues pruned to eliminate duplicates Z: 31 22.534 2.071 0.594 0.490 0.900 0.567 CB 1.399 31 residues pruned to eliminate duplicates Z: 34 19.599 2.039 0.539 0.507 0.879 0.545 CB 1.228 34 residues pruned to eliminate duplicates Z: 34 20.100 2.044 0.612 0.479 0.818 0.515 CB 1.324 34 residues pruned to eliminate duplicates Z: 91 36.900 2.059 0.595 0.435 0.889 0.567 CB 1.425 91 residues pruned to eliminate duplicates Z: 34 20.771 2.048 0.600 0.489 0.879 0.606 CB 1.270 34 residues pruned to eliminate duplicates Z: 20 18.122 1.957 0.698 0.527 0.947 0.421 CB 1.286 20 residues pruned to eliminate duplicates Z: 31 21.289 2.078 0.580 0.469 0.900 0.533 CB 1.358 31 residues pruned to eliminate duplicates Z: 8 8.467 2.101 0.500 0.532 1.000 0.429 CB 0.983 8 residues pruned to eliminate duplicates Z: 34 15.750 1.841 0.587 0.458 0.909 0.485 CB 1.078 38 residues pruned to eliminate duplicates 6 1.843 1.655 0.087 0.222 0.600 0.200 CA 1.058 ? Z: 10 7.354 1.447 0.678 0.532 1.000 0.000 CA 0.978 10 residues pruned to eliminate duplicates Z: 23 12.892 1.832 0.669 0.402 0.773 0.455 CB 1.289 23 residues pruned to eliminate duplicates Z: 51 25.064 1.976 0.643 0.460 0.880 0.460 CB 1.293 51 residues pruned to eliminate duplicates Z: 25 13.998 1.882 0.528 0.499 0.958 0.625 CB 1.038 25 residues pruned to eliminate duplicates Z: 28 15.285 1.884 0.547 0.493 0.926 0.481 CB 1.099 28 residues pruned to eliminate duplicates Z: 20 18.279 1.977 0.623 0.488 1.000 0.474 CA 1.323 20 residues pruned to eliminate duplicates Z: 32 14.682 1.888 0.449 0.395 0.871 0.387 CA 1.237 32 residues pruned to eliminate duplicates Z: 7 4.090 1.673 0.335 0.465 0.833 0.333 CB 0.929 7 residues pruned to eliminate duplicates Z: 10 5.892 1.707 0.534 0.515 0.889 0.222 CB 0.831 10 residues pruned to eliminate duplicates Z: 13 5.827 1.749 0.565 0.562 0.750 0.333 CB 0.772 13 residues pruned to eliminate duplicates Z: 10 7.541 1.743 0.587 0.530 0.889 0.667 CB 0.992 10 residues pruned to eliminate duplicates Z: 15 6.107 1.636 0.561 0.506 0.857 0.429 CB 0.741 15 residues pruned to eliminate duplicates Z: 14 5.931 1.633 0.358 0.642 0.769 0.538 CB 0.844 13 residues pruned to eliminate duplicates Z: 8 6.926 1.603 0.400 0.555 1.000 0.571 CB 1.106 7 residues pruned to eliminate duplicates Z: 6 5.473 1.797 0.303 0.562 1.000 0.200 CB 0.985 6 residues pruned to eliminate duplicates Z: 6 4.826 1.614 0.707 0.841 1.000 0.600 CB 0.584 4 residues pruned to eliminate duplicates Z: 6 7.117 1.708 0.855 0.851 1.000 0.800 CB 0.744 6 residues pruned to eliminate duplicates Z: 6 10.066 1.928 0.991 0.437 1.000 1.000 CA 1.252 6 residues pruned to eliminate duplicates Z: 71 41.141 2.273 0.772 0.467 0.871 0.529 CB 1.448 71 residues pruned to eliminate duplicates Z: 20 16.713 2.060 0.777 0.372 0.842 0.474 CB 1.427 20 residues pruned to eliminate duplicates Z: 35 39.205 2.286 0.997 0.522 0.971 0.529 CB 1.485 35 residues pruned to eliminate duplicates Z: 36 29.901 2.253 0.976 0.496 0.829 0.514 CB 1.376 36 residues pruned to eliminate duplicates Z: 35 36.369 2.203 0.908 0.521 1.000 0.559 CB 1.454 35 residues pruned to eliminate duplicates Z: 61 33.402 2.206 0.720 0.477 0.850 0.500 CB 1.369 61 residues pruned to eliminate duplicates Z: 41 26.038 2.124 0.739 0.472 0.875 0.575 CB 1.310 41 residues pruned to eliminate duplicates Z: 25 33.528 2.159 1.260 0.534 0.958 0.583 CB 1.416 25 residues pruned to eliminate duplicates Z: 49 30.501 2.168 0.798 0.471 0.854 0.500 CB 1.362 49 residues pruned to eliminate duplicates Z: 35 29.361 2.259 0.808 0.540 0.853 0.559 CB 1.389 35 residues pruned to eliminate duplicates Z: 48 33.059 2.229 0.697 0.482 0.872 0.511 CB 1.488 48 residues pruned to eliminate duplicates Z: 78 35.920 2.157 0.793 0.474 0.805 0.571 CB 1.350 78 residues pruned to eliminate duplicates Z: 35 29.716 2.209 0.731 0.490 0.853 0.529 CB 1.579 35 residues pruned to eliminate duplicates Z: 52 32.789 2.230 0.773 0.476 0.882 0.490 CB 1.349 52 residues pruned to eliminate duplicates Z: 20 13.232 2.132 0.530 0.376 0.842 0.421 CB 1.262 20 residues pruned to eliminate duplicates Z: 49 31.428 2.173 0.801 0.451 0.854 0.458 CB 1.426 49 residues pruned to eliminate duplicates Z: 20 25.522 2.263 0.943 0.500 0.895 0.579 CB 1.489 20 residues pruned to eliminate duplicates Z: 32 17.421 2.021 0.602 0.376 0.839 0.452 CB 1.316 32 residues pruned to eliminate duplicates Z: 45 27.187 2.155 0.748 0.441 0.841 0.409 CB 1.375 45 residues pruned to eliminate duplicates Z: 13 17.771 2.275 0.783 0.425 0.917 0.500 CB 1.492 13 residues pruned to eliminate duplicates Z: 34 28.133 2.128 0.846 0.489 0.909 0.667 CB 1.387 34 residues pruned to eliminate duplicates Z: 34 20.529 2.082 0.737 0.377 0.818 0.455 CB 1.378 34 residues pruned to eliminate duplicates Z: 50 30.408 2.226 0.857 0.368 0.837 0.531 CB 1.447 50 residues pruned to eliminate duplicates Z: 14 11.908 1.894 0.709 0.337 0.923 0.462 CA 1.321 14 residues pruned to eliminate duplicates Z: 17 16.005 1.944 1.087 0.279 0.938 0.562 CB 1.350 17 residues pruned to eliminate duplicates Z: 15 21.999 2.236 0.972 0.470 0.929 0.571 CB 1.481 15 residues pruned to eliminate duplicates Z: 65 38.100 2.271 0.695 0.464 0.875 0.562 CB 1.467 65 residues pruned to eliminate duplicates Z: 29 21.915 2.078 0.859 0.453 0.821 0.607 CB 1.369 29 residues pruned to eliminate duplicates Z: 33 22.099 2.128 0.748 0.454 0.875 0.500 CB 1.259 33 residues pruned to eliminate duplicates Z: 32 26.270 2.091 0.942 0.479 0.903 0.613 CB 1.314 32 residues pruned to eliminate duplicates Z: 15 17.635 2.208 0.871 0.546 0.929 0.571 CB 1.174 15 residues pruned to eliminate duplicates Z: 40 25.627 2.161 0.737 0.444 0.872 0.590 CB 1.329 40 residues pruned to eliminate duplicates Z: 51 33.703 2.233 0.769 0.501 0.840 0.540 CB 1.436 51 residues pruned to eliminate duplicates Z: 61 37.993 2.277 0.768 0.451 0.883 0.583 CB 1.450 61 residues pruned to eliminate duplicates Z: 17 13.468 2.056 0.997 0.398 0.750 0.500 CB 1.218 17 residues pruned to eliminate duplicates Z: 42 27.917 2.048 0.893 0.436 0.902 0.488 CB 1.331 42 residues pruned to eliminate duplicates Z: 70 37.367 2.247 0.817 0.474 0.826 0.522 CB 1.370 70 residues pruned to eliminate duplicates Z: 67 34.717 2.211 0.767 0.447 0.818 0.545 CB 1.411 67 residues pruned to eliminate duplicates Z: 57 30.858 2.209 0.773 0.421 0.804 0.482 CB 1.423 57 residues pruned to eliminate duplicates Z: 49 31.628 2.231 0.682 0.486 0.854 0.500 CB 1.444 49 residues pruned to eliminate duplicates Z: 63 29.805 2.154 0.615 0.449 0.871 0.452 CB 1.317 63 residues pruned to eliminate duplicates Z: 21 21.608 2.326 0.693 0.414 0.900 0.450 CB 1.491 21 residues pruned to eliminate duplicates Z: 39 22.575 2.091 0.712 0.410 0.816 0.579 CB 1.378 39 residues pruned to eliminate duplicates Z: 28 32.617 2.302 0.881 0.480 0.889 0.593 CB 1.664 28 residues pruned to eliminate duplicates Z: 30 21.704 2.215 0.664 0.396 0.793 0.448 CB 1.539 30 residues pruned to eliminate duplicates Z: 61 32.824 2.170 0.728 0.420 0.917 0.550 CB 1.341 61 residues pruned to eliminate duplicates Z: 49 33.453 2.245 0.637 0.481 0.917 0.562 CB 1.462 49 residues pruned to eliminate duplicates Z: 50 31.851 2.250 0.709 0.458 0.878 0.531 CB 1.408 50 residues pruned to eliminate duplicates Z: 47 28.007 2.229 0.741 0.428 0.804 0.587 CB 1.425 47 residues pruned to eliminate duplicates Z: 32 31.819 2.298 0.823 0.517 0.935 0.516 CB 1.434 32 residues pruned to eliminate duplicates Z: 48 34.876 2.281 0.670 0.495 0.872 0.596 CB 1.538 48 residues pruned to eliminate duplicates Z: 46 29.627 2.172 0.745 0.427 0.889 0.533 CB 1.414 46 residues pruned to eliminate duplicates Z: 35 17.863 1.989 0.578 0.375 0.882 0.441 CB 1.264 35 residues pruned to eliminate duplicates Z: 24 17.253 2.109 0.670 0.401 0.913 0.478 CB 1.241 24 residues pruned to eliminate duplicates Z: 38 24.368 2.166 0.694 0.436 0.865 0.405 CB 1.349 38 residues pruned to eliminate duplicates Z: 36 22.023 2.151 0.688 0.418 0.857 0.343 CB 1.303 36 residues pruned to eliminate duplicates Z: 16 11.410 1.763 0.701 0.449 0.867 0.467 CA 1.194 14 residues pruned to eliminate duplicates 6 1.340 1.426 0.075 0.166 0.800 0.200 CB 0.733 ? Z: 6 3.698 1.623 0.579 0.137 1.000 0.400 CA 1.013 6 residues pruned to eliminate duplicates Z: 19 20.414 1.960 0.717 0.588 0.944 0.444 CA 1.391 19 residues pruned to eliminate duplicates Z: 7 10.407 2.138 0.642 0.397 1.000 0.667 CB 1.349 7 residues pruned to eliminate duplicates Z: 8 7.938 1.950 0.574 0.485 0.857 0.429 CA 1.158 8 residues pruned to eliminate duplicates Z: 8 4.676 1.788 0.486 0.469 0.714 0.143 CB 0.961 8 residues pruned to eliminate duplicates Z: 29 20.146 2.005 0.729 0.433 0.893 0.536 CB 1.318 29 residues pruned to eliminate duplicates Z: 16 21.292 2.100 1.006 0.455 0.933 0.467 CB 1.464 16 residues pruned to eliminate duplicates 6 1.969 1.624 -0.078 0.374 1.000 0.600 CB 0.673 ? Z: 6 3.282 1.697 0.482 0.270 0.800 0.800 CB 0.947 6 residues pruned to eliminate duplicates Z: 29 24.488 2.007 0.934 0.487 0.964 0.571 CB 1.253 29 residues pruned to eliminate duplicates Z: 27 25.522 2.027 0.916 0.461 0.962 0.538 CB 1.395 27 residues pruned to eliminate duplicates Z: 17 21.482 2.045 1.068 0.519 0.938 0.500 CB 1.330 17 residues pruned to eliminate duplicates Z: 17 18.174 2.002 0.992 0.421 0.938 0.562 CB 1.319 17 residues pruned to eliminate duplicates Z: 16 20.869 2.050 1.012 0.469 0.933 0.533 CB 1.444 16 residues pruned to eliminate duplicates Z: 28 24.793 2.019 0.807 0.511 0.889 0.556 CB 1.455 28 residues pruned to eliminate duplicates Z: 29 20.156 2.011 0.827 0.453 0.786 0.464 CB 1.385 29 residues pruned to eliminate duplicates Z: 29 13.446 1.829 0.550 0.373 0.821 0.571 CB 1.249 29 residues pruned to eliminate duplicates Z: 35 20.177 1.949 0.720 0.443 0.853 0.441 CB 1.284 35 residues pruned to eliminate duplicates Z: 14 14.998 1.892 0.661 0.539 0.923 0.538 CB 1.380 14 residues pruned to eliminate duplicates Z: 25 17.481 1.850 0.828 0.524 0.875 0.625 CB 1.178 25 residues pruned to eliminate duplicates Z: 19 17.123 1.895 0.840 0.525 0.944 0.611 CB 1.196 19 residues pruned to eliminate duplicates Z: 12 10.310 1.947 0.468 0.528 0.818 0.364 CB 1.292 12 residues pruned to eliminate duplicates Z: 10 7.807 1.890 0.523 0.385 0.778 0.444 CB 1.313 10 residues pruned to eliminate duplicates Z: 20 12.678 1.806 0.565 0.473 0.895 0.579 CB 1.183 20 residues pruned to eliminate duplicates Z: 13 8.432 1.809 0.575 0.509 0.750 0.500 CB 1.129 13 residues pruned to eliminate duplicates Z: 27 13.266 1.798 0.644 0.430 0.731 0.500 CB 1.295 27 residues pruned to eliminate duplicates Z: 23 13.557 1.833 0.511 0.466 0.864 0.500 CB 1.252 23 residues pruned to eliminate duplicates Z: 12 12.416 2.095 0.404 0.507 0.909 0.545 CB 1.390 12 residues pruned to eliminate duplicates Z: 20 12.167 1.900 0.567 0.456 0.789 0.474 CB 1.243 20 residues pruned to eliminate duplicates Z: 26 13.312 1.834 0.616 0.403 0.840 0.560 CB 1.184 26 residues pruned to eliminate duplicates Z: 7 3.186 1.624 0.474 0.419 0.667 0.333 CA 0.887 7 residues pruned to eliminate duplicates Z: 7 4.826 1.804 0.391 0.450 0.833 0.500 CA 0.992 7 residues pruned to eliminate duplicates Z: 7 6.818 1.699 0.525 0.566 0.833 0.667 CA 1.209 7 residues pruned to eliminate duplicates Z: 15 6.245 1.589 0.271 0.273 0.857 0.429 CB 1.247 15 residues pruned to eliminate duplicates Z: 14 5.890 1.709 0.334 0.339 0.769 0.385 CB 1.110 14 residues pruned to eliminate duplicates Z: 35 15.902 1.828 0.529 0.534 0.794 0.529 CB 1.189 35 residues pruned to eliminate duplicates Z: 14 7.122 1.667 0.473 0.525 0.846 0.462 CB 0.928 14 residues pruned to eliminate duplicates Z: 16 10.100 1.554 0.451 0.676 0.933 0.600 CB 1.054 15 residues pruned to eliminate duplicates Z: 12 7.902 1.597 0.445 0.708 1.000 0.636 CB 0.855 12 residues pruned to eliminate duplicates Z: 11 8.126 1.709 0.519 0.626 0.900 0.500 CB 0.977 11 residues pruned to eliminate duplicates Z: 19 12.505 1.774 0.509 0.656 0.889 0.611 CB 1.071 20 residues pruned to eliminate duplicates Z: 7 6.396 1.700 0.589 0.866 1.000 1.000 CB 0.708 7 residues pruned to eliminate duplicates Z: 32 19.799 1.882 0.562 0.636 0.903 0.677 CB 1.179 32 residues pruned to eliminate duplicates Z: 10 9.547 1.677 0.539 0.819 0.889 0.667 CB 1.052 10 residues pruned to eliminate duplicates Z: 14 11.028 1.719 0.407 0.746 1.000 0.692 CB 1.015 14 residues pruned to eliminate duplicates Z: 14 11.666 1.680 0.521 0.755 0.923 0.769 CB 1.093 14 residues pruned to eliminate duplicates Z: 14 10.553 1.648 0.383 0.727 0.923 0.462 CB 1.134 14 residues pruned to eliminate duplicates Z: 20 14.918 1.780 0.381 0.779 0.947 0.579 CB 1.149 20 residues pruned to eliminate duplicates 435 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 12 D: 20 E: 24 F: 11 G: 125 H: 27 I: 91 J: 33 K: 14 L: 64 CC for partial structure against native data = 36.91 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.403, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.465, Connect. = 0.709 for dens.mod. cycle 2 = 0.300, Contrast = 0.550, Connect. = 0.745 for dens.mod. cycle 3 = 0.300, Contrast = 0.558, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.567, Connect. = 0.751 for dens.mod. cycle 5 = 0.300, Contrast = 0.572, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.576, Connect. = 0.755 for dens.mod. cycle 7 = 0.300, Contrast = 0.578, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.579, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.580, Connect. = 0.758 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.10 - 3.26 - 2.85 - 2.59 - 2.40 - 2.26 - 2.15 - 2.05 - 1.97 - 1.91 0.722 0.700 0.677 0.681 0.688 0.687 0.693 0.682 0.670 0.643 0.922 0.887 0.878 0.885 0.891 0.887 0.886 0.881 0.867 0.829 N 4339 4284 4302 4299 4417 4320 4216 4612 4487 3771 Estimated mean FOM = 0.685 Pseudo-free CC = 71.13 % Best trace (cycle 1 with CC 39.13%) was saved as ./2f4p-1.9-parrot-noncs/2f4p-1.9-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 7.7 - FFTs and peak-searches 11.9 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 1248.8 - Tripeptide search 8317.0 - Chain tracing 0.0 - NCS analysis 37.8 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 02:49:02 Total time: 9624.13 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 161.19 Used memory is bytes: 13015376