null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:15:42 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2glz-2.0-parrot-hancs/2glz-2.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2glz-2.0-parrot-hancs/2glz-2.0-parrot-hancs.ins Phases from ./2glz-2.0-parrot-hancs/2glz-2.0-parrot-hancs.phi Native data from ./2glz-2.0-parrot-hancs/2glz-2.0-parrot-hancs.hkl Listing output to ./2glz-2.0-parrot-hancs/2glz-2.0-parrot-hancs.lst Phases output to ./2glz-2.0-parrot-hancs/2glz-2.0-parrot-hancs.phs Poly-Ala trace output to ./2glz-2.0-parrot-hancs/2glz-2.0-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 27600 Reflections read from file ./2glz-2.0-parrot-hancs/2glz-2.0-parrot-hancs.phi 27600 Reflections read from file ./2glz-2.0-parrot-hancs/2glz-2.0-parrot-hancs.hkl 27600 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.001877h^2 -0.000354k^2 -0.000021l^2 +0.000000kl +0.000000hl +0.000000hk 14 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 39 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.772 = 0.300, Contrast = 0.390, Connect. = 0.668 for dens.mod. cycle 1 = 0.300, Contrast = 0.521, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.673, Connect. = 0.749 for dens.mod. cycle 3 = 0.300, Contrast = 0.712, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.730, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.739, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.745, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.748, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.750, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.750, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1627 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 377 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 27.348 2.318 0.691 0.870 0.917 0.583 CB 1.603 B: 11 24.307 2.133 0.916 0.902 1.000 0.700 CA 1.342 11 residues pruned to eliminate duplicates C: 12 29.830 2.156 1.209 0.871 1.000 0.818 CA 1.377 D: 18 41.226 2.375 1.105 0.928 0.882 0.765 CB 1.587 E: 18 36.745 2.371 0.705 0.941 0.941 0.941 CB 1.625 18 residues pruned to eliminate duplicates F: 20 36.208 2.241 0.869 0.892 0.947 0.789 CA 1.504 20 residues pruned to eliminate duplicates G: 20 30.644 2.161 0.498 0.934 1.000 0.947 CA 1.516 20 residues pruned to eliminate duplicates H: 19 40.813 2.257 0.948 0.909 1.000 0.833 CB 1.552 19 residues pruned to eliminate duplicates I: 19 40.549 2.277 1.157 0.922 0.944 0.722 CB 1.449 J: 108 77.981 2.235 1.053 0.607 0.953 0.682 CB 1.557 43 residues pruned to eliminate duplicates K: 64 59.125 2.264 1.060 0.648 0.905 0.698 CB 1.538 64 residues pruned to eliminate duplicates L: 18 52.723 2.405 1.344 0.953 1.000 0.882 CB 1.561 19 residues pruned to eliminate duplicates M: 19 43.122 2.292 1.228 0.891 0.944 0.722 CB 1.515 19 residues pruned to eliminate duplicates N: 12 34.495 2.371 0.947 0.921 1.000 0.909 CA 1.586 12 residues pruned to eliminate duplicates O: 20 35.282 2.214 0.935 0.940 0.947 0.842 CB 1.385 20 residues pruned to eliminate duplicates P: 11 23.558 2.097 0.856 0.898 1.000 0.700 CA 1.369 11 residues pruned to eliminate duplicates Q: 95 70.097 2.238 1.060 0.591 0.926 0.596 CB 1.553 18 residues pruned to eliminate duplicates R: 12 29.595 2.277 1.197 0.916 0.818 0.545 CA 1.540 12 residues pruned to eliminate duplicates S: 19 50.827 2.304 1.478 0.939 0.944 0.667 CB 1.544 19 residues pruned to eliminate duplicates T: 13 28.559 2.325 0.675 0.877 1.000 0.583 CA 1.538 13 residues pruned to eliminate duplicates U: 20 30.995 2.165 0.610 0.927 1.000 0.947 CB 1.429 20 residues pruned to eliminate duplicates V: 19 55.546 2.337 1.606 0.951 1.000 0.500 CB 1.481 19 residues pruned to eliminate duplicates W: 18 46.217 2.434 1.036 0.947 0.941 0.824 CB 1.661 18 residues pruned to eliminate duplicates X: 39 35.236 2.043 0.920 0.550 0.921 0.658 CA 1.506 39 residues pruned to eliminate duplicates Y: 19 33.190 2.250 0.809 0.901 0.944 0.722 CB 1.453 19 residues pruned to eliminate duplicates Z: 12 24.494 2.046 0.619 0.854 1.000 0.727 CB 1.647 12 residues pruned to eliminate duplicates Z: 18 53.597 2.431 1.428 0.949 0.941 0.588 CB 1.615 18 residues pruned to eliminate duplicates Z: 11 34.475 2.266 1.250 0.901 1.000 0.600 CA 1.526 11 residues pruned to eliminate duplicates Z: 18 39.613 2.420 0.840 0.941 0.941 0.882 CB 1.590 18 residues pruned to eliminate duplicates Z: 12 25.798 2.185 0.970 0.808 0.909 0.818 CA 1.520 12 residues pruned to eliminate duplicates Z: 12 30.740 2.352 0.895 0.895 1.000 0.818 CA 1.490 12 residues pruned to eliminate duplicates Z: 20 27.455 2.213 0.553 0.924 0.947 0.947 CB 1.359 20 residues pruned to eliminate duplicates Z: 18 41.701 2.331 1.087 0.895 0.941 0.824 CB 1.583 18 residues pruned to eliminate duplicates Z: 41 38.761 2.263 0.773 0.513 0.950 0.650 CB 1.587 41 residues pruned to eliminate duplicates Z: 11 30.744 2.312 1.240 0.895 0.900 0.700 CA 1.495 11 residues pruned to eliminate duplicates Z: 19 48.487 2.294 1.454 0.910 0.944 0.722 CB 1.524 19 residues pruned to eliminate duplicates Z: 107 59.379 2.149 0.892 0.548 0.896 0.604 CB 1.509 107 residues pruned to eliminate duplicates Z: 18 27.932 2.323 0.425 0.921 0.941 0.941 CB 1.530 18 residues pruned to eliminate duplicates Z: 18 44.594 2.396 1.021 0.945 0.941 0.824 CB 1.642 18 residues pruned to eliminate duplicates Z: 11 34.158 2.255 1.428 0.900 1.000 0.600 CA 1.409 11 residues pruned to eliminate duplicates Z: 18 45.389 2.346 1.312 0.936 0.941 0.529 CB 1.501 18 residues pruned to eliminate duplicates Z: 19 32.135 1.964 1.101 0.896 0.944 0.667 CB 1.392 Z: 29 17.461 2.002 0.635 0.441 0.714 0.464 CA 1.501 29 residues pruned to eliminate duplicates Z: 25 28.020 1.957 0.854 0.651 1.000 0.667 CB 1.369 24 residues pruned to eliminate duplicates Z: 12 24.089 2.017 0.789 0.911 1.000 0.727 CB 1.427 13 residues pruned to eliminate duplicates Z: 24 31.047 2.030 0.838 0.671 1.000 0.826 CB 1.482 24 residues pruned to eliminate duplicates Z: 12 30.336 2.338 0.929 0.886 1.000 0.636 CA 1.463 12 residues pruned to eliminate duplicates Z: 12 27.131 2.327 0.673 0.905 1.000 0.636 CA 1.496 12 residues pruned to eliminate duplicates Z: 20 31.297 2.217 0.852 0.889 0.895 0.684 CB 1.408 20 residues pruned to eliminate duplicates Z: 12 31.044 2.324 0.925 0.906 0.909 0.818 CA 1.637 12 residues pruned to eliminate duplicates Z: 18 32.526 2.027 1.003 0.943 1.000 0.588 CB 1.347 17 residues pruned to eliminate duplicates Z: 20 31.816 1.959 0.954 0.929 1.000 0.737 CA 1.334 20 residues pruned to eliminate duplicates Z: 18 47.019 2.374 1.239 0.922 0.941 0.706 CB 1.603 18 residues pruned to eliminate duplicates Z: 19 29.398 2.001 0.842 0.929 0.944 0.667 CB 1.392 Z: 18 29.198 2.028 1.047 0.928 0.941 0.412 CB 1.270 18 residues pruned to eliminate duplicates Z: 11 31.157 2.337 1.061 0.904 1.000 0.700 CA 1.457 11 residues pruned to eliminate duplicates Z: 79 50.864 2.128 0.935 0.488 0.923 0.564 CB 1.533 79 residues pruned to eliminate duplicates Z: 12 30.769 2.344 0.841 0.914 1.000 0.727 CA 1.520 12 residues pruned to eliminate duplicates Z: 19 45.702 2.235 1.316 0.954 1.000 0.722 CB 1.432 19 residues pruned to eliminate duplicates Z: 19 47.902 2.270 1.367 0.943 1.000 0.778 CB 1.456 19 residues pruned to eliminate duplicates Z: 18 48.359 2.438 1.191 0.946 0.941 0.941 CA 1.614 18 residues pruned to eliminate duplicates Z: 12 33.873 2.346 0.841 0.912 1.000 0.909 CA 1.674 12 residues pruned to eliminate duplicates Z: 20 24.233 2.226 0.503 0.897 0.895 0.789 CA 1.330 20 residues pruned to eliminate duplicates Z: 18 42.185 2.356 1.255 0.916 0.882 0.706 CB 1.542 18 residues pruned to eliminate duplicates Z: 27 27.741 2.079 0.856 0.538 0.885 0.731 CB 1.537 27 residues pruned to eliminate duplicates Z: 20 27.529 1.870 1.001 0.897 0.895 0.632 CB 1.351 20 residues pruned to eliminate duplicates Z: 78 49.346 2.146 0.819 0.482 0.922 0.610 CB 1.591 78 residues pruned to eliminate duplicates Z: 11 14.313 2.028 0.869 0.795 0.700 0.700 CA 1.318 11 residues pruned to eliminate duplicates Z: 19 37.988 2.208 1.277 0.934 0.889 0.722 CB 1.397 19 residues pruned to eliminate duplicates Z: 12 19.469 1.987 0.370 0.907 1.000 0.909 CB 1.533 12 residues pruned to eliminate duplicates Z: 48 34.651 2.066 0.878 0.508 0.915 0.596 CB 1.413 48 residues pruned to eliminate duplicates Z: 23 29.082 1.991 0.803 0.683 1.000 0.773 CB 1.460 23 residues pruned to eliminate duplicates Z: 12 24.295 1.952 1.185 0.904 1.000 0.727 CA 1.223 Z: 38 28.001 1.998 0.704 0.521 0.919 0.703 CA 1.441 38 residues pruned to eliminate duplicates Z: 18 59.596 2.417 1.515 0.954 1.000 0.647 CB 1.635 18 residues pruned to eliminate duplicates Z: 10 32.543 2.198 1.416 0.899 1.000 0.889 CB 1.461 12 residues pruned to eliminate duplicates Z: 12 21.988 2.005 0.568 0.909 1.000 0.818 CA 1.497 12 residues pruned to eliminate duplicates Z: 37 40.707 2.116 1.106 0.563 0.972 0.583 CB 1.473 37 residues pruned to eliminate duplicates Z: 11 33.995 2.315 1.280 0.912 0.900 0.900 CB 1.603 11 residues pruned to eliminate duplicates Z: 11 27.027 2.001 1.571 0.907 0.900 0.800 CA 1.312 11 residues pruned to eliminate duplicates Z: 11 26.313 2.019 1.415 0.897 0.900 0.700 CB 1.357 11 residues pruned to eliminate duplicates Z: 6 10.159 2.004 0.295 0.782 1.000 0.800 CA 1.366 Z: 10 35.388 2.248 1.466 0.916 1.000 0.778 CB 1.502 10 residues pruned to eliminate duplicates Z: 19 45.237 2.258 1.502 0.909 0.944 0.833 CB 1.418 19 residues pruned to eliminate duplicates Z: 20 25.690 1.912 0.831 0.872 0.947 0.684 CA 1.295 20 residues pruned to eliminate duplicates Z: 11 7.929 2.037 0.961 0.171 0.700 0.400 CA 1.337 11 residues pruned to eliminate duplicates Z: 19 25.919 1.914 0.808 0.902 1.000 0.889 CB 1.259 19 residues pruned to eliminate duplicates Z: 11 32.077 2.146 1.313 0.909 1.000 0.500 CB 1.451 11 residues pruned to eliminate duplicates Z: 13 13.220 1.815 0.186 0.920 1.000 0.917 CA 1.248 13 residues pruned to eliminate duplicates Z: 76 51.195 2.038 0.891 0.624 0.960 0.693 CB 1.422 62 residues pruned to eliminate duplicates Z: 109 73.007 2.198 0.976 0.607 0.954 0.694 CB 1.532 105 residues pruned to eliminate duplicates Z: 12 20.639 1.995 0.693 0.892 0.909 0.818 CA 1.456 12 residues pruned to eliminate duplicates Z: 9 34.705 2.317 1.553 0.861 1.000 0.875 CA 1.524 9 residues pruned to eliminate duplicates Z: 19 31.567 2.002 0.893 0.935 1.000 0.611 CA 1.368 19 residues pruned to eliminate duplicates Z: 76 60.681 2.235 1.033 0.600 0.907 0.613 CB 1.547 76 residues pruned to eliminate duplicates Z: 91 66.248 2.262 1.006 0.567 0.911 0.622 CB 1.583 91 residues pruned to eliminate duplicates Z: 32 30.779 2.245 0.946 0.492 0.839 0.516 CB 1.520 32 residues pruned to eliminate duplicates Z: 34 28.964 1.971 0.716 0.689 0.970 0.758 CB 1.293 19 residues pruned to eliminate duplicates Z: 107 65.002 2.156 0.944 0.574 0.925 0.679 CB 1.518 107 residues pruned to eliminate duplicates Z: 10 32.268 2.226 1.344 0.909 1.000 0.889 CA 1.464 10 residues pruned to eliminate duplicates Z: 12 25.857 1.956 1.341 0.910 0.909 0.545 CA 1.328 12 residues pruned to eliminate duplicates Z: 11 20.524 2.088 0.459 0.927 1.000 1.000 CB 1.492 11 residues pruned to eliminate duplicates Z: 29 21.201 2.196 0.729 0.326 0.857 0.393 CB 1.491 29 residues pruned to eliminate duplicates Z: 99 62.249 2.187 0.942 0.562 0.929 0.622 CB 1.502 99 residues pruned to eliminate duplicates Z: 12 30.813 2.111 1.528 0.918 0.909 0.909 CB 1.351 12 residues pruned to eliminate duplicates Z: 11 6.291 1.595 0.732 0.303 0.800 0.500 N 1.122 Z: 14 13.975 1.958 0.591 0.402 1.000 0.769 CB 1.380 14 residues pruned to eliminate duplicates Z: 56 44.544 2.245 0.874 0.444 0.927 0.636 CB 1.631 56 residues pruned to eliminate duplicates Z: 19 34.966 1.963 1.183 0.941 1.000 0.500 CB 1.335 19 residues pruned to eliminate duplicates Z: 11 17.252 1.996 0.351 0.928 1.000 1.000 CB 1.416 11 residues pruned to eliminate duplicates Z: 31 37.005 2.052 0.937 0.761 0.967 0.733 CB 1.394 31 residues pruned to eliminate duplicates Z: 114 63.913 2.092 0.898 0.578 0.973 0.681 CB 1.443 110 residues pruned to eliminate duplicates Z: 19 23.288 1.987 0.482 0.935 1.000 0.778 CA 1.299 19 residues pruned to eliminate duplicates Z: 8 13.217 1.814 0.495 0.751 1.000 0.714 CB 1.473 Z: 17 34.492 2.184 0.975 0.934 0.938 0.812 CB 1.487 17 residues pruned to eliminate duplicates Z: 12 21.378 1.974 0.573 0.920 1.000 0.818 CA 1.462 12 residues pruned to eliminate duplicates Z: 18 50.105 2.391 1.227 0.950 1.000 0.824 CB 1.574 18 residues pruned to eliminate duplicates Z: 7 7.957 1.824 0.602 0.677 0.833 0.667 CA 1.133 7 residues pruned to eliminate duplicates Z: 47 40.989 2.126 0.969 0.527 0.935 0.630 CB 1.504 47 residues pruned to eliminate duplicates Z: 38 32.209 1.985 0.628 0.683 1.000 0.784 CB 1.385 38 residues pruned to eliminate duplicates Z: 11 36.374 2.325 1.250 0.909 1.000 0.900 CA 1.561 11 residues pruned to eliminate duplicates Z: 8 8.325 1.495 0.531 0.687 1.000 0.571 CB 1.158 8 residues pruned to eliminate duplicates Z: 13 24.496 1.966 0.866 0.885 0.917 0.583 CB 1.519 13 residues pruned to eliminate duplicates Z: 38 34.567 1.975 0.707 0.719 1.000 0.703 CB 1.383 38 residues pruned to eliminate duplicates Z: 66 39.924 1.948 0.705 0.653 0.969 0.723 CB 1.334 66 residues pruned to eliminate duplicates Z: 24 27.395 2.006 0.860 0.664 0.957 0.826 CB 1.376 24 residues pruned to eliminate duplicates Z: 22 31.735 1.985 1.146 0.744 0.952 0.619 CB 1.372 22 residues pruned to eliminate duplicates Z: 35 35.014 2.034 0.903 0.730 0.971 0.765 CB 1.300 35 residues pruned to eliminate duplicates Z: 6 14.076 1.822 0.926 0.802 1.000 0.800 CB 1.378 6 residues pruned to eliminate duplicates Z: 24 26.579 2.047 0.799 0.616 0.913 0.696 CB 1.477 24 residues pruned to eliminate duplicates Z: 6 6.100 1.920 -0.265 0.825 1.000 1.000 CB 1.459 Z: 7 7.259 1.483 0.768 0.577 1.000 0.500 O 1.050 Z: 18 25.077 2.000 0.565 0.919 1.000 0.882 CB 1.369 18 residues pruned to eliminate duplicates Z: 56 36.875 1.883 0.751 0.670 0.945 0.691 CB 1.364 56 residues pruned to eliminate duplicates Z: 18 26.029 2.017 0.573 0.935 1.000 0.882 CB 1.387 18 residues pruned to eliminate duplicates Z: 13 24.728 1.951 0.818 0.875 1.000 0.833 CB 1.464 13 residues pruned to eliminate duplicates Z: 10 28.021 2.209 1.073 0.914 1.000 0.889 CA 1.443 10 residues pruned to eliminate duplicates Z: 9 7.742 1.542 0.497 0.758 0.750 0.375 CA 1.257 9 residues pruned to eliminate duplicates Z: 66 58.756 2.246 0.970 0.644 0.923 0.692 CB 1.560 66 residues pruned to eliminate duplicates Z: 12 24.571 2.000 0.841 0.929 1.000 0.909 CB 1.408 12 residues pruned to eliminate duplicates Z: 11 31.630 2.269 1.156 0.908 1.000 0.700 CB 1.452 11 residues pruned to eliminate duplicates Z: 16 9.086 1.892 0.555 0.306 0.733 0.667 CB 1.348 16 residues pruned to eliminate duplicates Z: 36 38.671 2.052 0.829 0.733 1.000 0.657 CB 1.412 36 residues pruned to eliminate duplicates Z: 13 16.193 1.827 0.516 0.928 1.000 0.750 CA 1.182 13 residues pruned to eliminate duplicates Z: 12 26.703 2.299 0.989 0.899 0.909 0.909 CA 1.384 12 residues pruned to eliminate duplicates Z: 45 41.037 2.171 0.950 0.610 0.886 0.659 CB 1.486 45 residues pruned to eliminate duplicates Z: 13 17.277 1.801 0.532 0.919 1.000 0.917 CA 1.274 13 residues pruned to eliminate duplicates Z: 7 9.095 1.636 0.421 0.789 1.000 0.833 CA 1.240 7 residues pruned to eliminate duplicates Z: 18 10.987 1.788 0.617 0.280 0.882 0.588 CB 1.339 18 residues pruned to eliminate duplicates Z: 28 36.560 2.059 0.975 0.774 0.963 0.778 CB 1.411 28 residues pruned to eliminate duplicates Z: 12 23.533 1.984 0.720 0.917 1.000 0.727 CB 1.467 12 residues pruned to eliminate duplicates Z: 14 16.154 1.816 0.460 0.907 1.000 0.769 CA 1.200 14 residues pruned to eliminate duplicates Z: 19 37.576 2.224 1.072 0.924 0.944 0.722 CB 1.429 19 residues pruned to eliminate duplicates Z: 15 23.342 1.863 0.841 0.934 1.000 0.857 CB 1.268 15 residues pruned to eliminate duplicates Z: 19 44.571 2.236 1.151 0.923 1.000 0.778 CA 1.535 19 residues pruned to eliminate duplicates Z: 11 32.596 2.243 1.211 0.889 1.000 0.700 CB 1.497 11 residues pruned to eliminate duplicates Z: 35 25.232 1.976 0.738 0.465 0.941 0.559 CB 1.387 35 residues pruned to eliminate duplicates Z: 22 22.688 1.890 0.598 0.703 0.952 0.762 CB 1.431 22 residues pruned to eliminate duplicates Z: 50 38.181 1.906 0.861 0.684 0.980 0.612 CB 1.326 50 residues pruned to eliminate duplicates Z: 9 5.428 1.717 0.447 0.489 0.750 0.625 N 1.041 Z: 108 75.727 2.226 1.065 0.613 0.925 0.607 CB 1.547 108 residues pruned to eliminate duplicates Z: 10 33.757 2.334 1.502 0.855 0.889 0.556 CB 1.600 10 residues pruned to eliminate duplicates Z: 11 18.564 2.188 0.782 0.913 1.000 0.700 CA 1.066 11 residues pruned to eliminate duplicates Z: 79 62.904 2.244 1.034 0.601 0.936 0.679 CB 1.514 79 residues pruned to eliminate duplicates Z: 7 4.275 1.728 0.222 0.830 1.000 0.667 CB 0.621 7 residues pruned to eliminate duplicates Z: 9 20.058 1.997 1.012 0.819 1.000 0.875 CB 1.339 9 residues pruned to eliminate duplicates Z: 7 11.565 1.745 0.815 0.790 0.833 0.667 CA 1.387 7 residues pruned to eliminate duplicates Z: 19 25.418 2.030 0.639 0.916 0.944 0.889 CA 1.346 19 residues pruned to eliminate duplicates Z: 109 72.086 2.198 1.147 0.587 0.907 0.602 CB 1.490 109 residues pruned to eliminate duplicates Z: 11 17.208 1.983 0.366 0.916 1.000 0.800 CA 1.418 11 residues pruned to eliminate duplicates Z: 12 23.505 2.080 0.939 0.824 0.909 0.909 CA 1.460 12 residues pruned to eliminate duplicates Z: 6 6.642 1.727 0.559 0.662 1.000 0.400 CB 0.949 Z: 11 17.153 1.929 0.576 0.894 1.000 0.800 CA 1.281 11 residues pruned to eliminate duplicates Z: 11 25.413 2.076 1.157 0.853 0.900 0.700 CB 1.473 11 residues pruned to eliminate duplicates Z: 9 4.646 1.670 0.010 0.607 0.875 0.625 CB 1.006 Z: 9 8.201 1.588 0.960 0.521 1.000 0.500 N 0.913 8 residues pruned to eliminate duplicates Z: 6 7.225 1.859 -0.136 0.877 1.000 1.000 CB 1.460 Z: 9 9.788 1.731 1.191 0.435 0.875 0.500 CB 1.116 Z: 12 14.186 1.851 0.325 0.928 1.000 1.000 CA 1.222 12 residues pruned to eliminate duplicates Z: 19 28.643 2.004 0.728 0.915 1.000 0.722 CA 1.378 19 residues pruned to eliminate duplicates Z: 12 22.477 2.057 0.641 0.922 0.909 0.636 CB 1.553 12 residues pruned to eliminate duplicates Z: 18 28.575 2.026 0.797 0.917 1.000 0.765 CA 1.344 18 residues pruned to eliminate duplicates Z: 19 27.525 2.003 0.710 0.911 1.000 0.722 CA 1.343 19 residues pruned to eliminate duplicates Z: 44 33.088 2.202 0.830 0.452 0.860 0.605 CB 1.528 44 residues pruned to eliminate duplicates Z: 37 31.438 1.886 1.091 0.649 0.944 0.694 CB 1.224 37 residues pruned to eliminate duplicates Z: 16 21.867 1.997 1.031 0.559 0.933 0.400 CB 1.408 16 residues pruned to eliminate duplicates Z: 7 8.870 1.945 0.870 0.513 0.833 0.833 CB 1.179 Z: 43 29.125 2.120 0.795 0.379 0.905 0.452 CB 1.485 43 residues pruned to eliminate duplicates Z: 8 14.689 1.848 0.983 0.756 1.000 0.857 CB 1.206 Z: 35 35.467 2.053 0.901 0.730 0.971 0.765 CB 1.305 35 residues pruned to eliminate duplicates Z: 13 22.716 1.893 1.003 0.887 0.917 0.750 CA 1.361 13 residues pruned to eliminate duplicates Z: 18 21.474 1.973 0.416 0.909 1.000 0.647 CB 1.323 18 residues pruned to eliminate duplicates Z: 40 30.903 1.996 0.631 0.648 0.949 0.821 CB 1.396 46 residues pruned to eliminate duplicates Z: 9 11.429 1.724 0.784 0.594 1.000 0.875 CB 1.201 7 residues pruned to eliminate duplicates Z: 109 74.936 2.215 0.977 0.623 0.944 0.685 CB 1.552 109 residues pruned to eliminate duplicates Z: 10 12.268 1.925 0.745 0.587 0.889 0.333 CB 1.260 10 residues pruned to eliminate duplicates Z: 34 26.483 1.867 0.730 0.691 1.000 0.848 CB 1.199 34 residues pruned to eliminate duplicates Z: 13 19.268 1.802 0.817 0.861 1.000 0.417 CA 1.248 13 residues pruned to eliminate duplicates Z: 7 4.552 1.530 0.439 0.671 0.833 0.500 CA 0.864 7 residues pruned to eliminate duplicates Z: 9 11.464 1.837 0.957 0.668 0.875 0.875 CB 1.103 Z: 24 30.076 2.226 1.138 0.439 0.913 0.696 CB 1.537 24 residues pruned to eliminate duplicates Z: 8 8.015 1.583 0.509 0.570 1.000 0.857 CB 1.185 Z: 38 27.846 1.999 0.786 0.511 0.919 0.622 CA 1.380 38 residues pruned to eliminate duplicates Z: 11 23.775 1.966 1.132 0.841 1.000 0.500 CB 1.338 11 residues pruned to eliminate duplicates Z: 109 71.929 2.207 1.032 0.606 0.898 0.630 CB 1.553 109 residues pruned to eliminate duplicates Z: 7 5.151 1.474 0.297 0.476 1.000 0.500 C 1.127 7 residues pruned to eliminate duplicates Z: 31 23.938 1.913 0.635 0.698 0.933 0.667 CB 1.250 31 residues pruned to eliminate duplicates Z: 7 3.585 1.560 -0.049 0.532 0.833 0.667 CB 1.147 6 residues pruned to eliminate duplicates Z: 54 40.016 2.202 0.871 0.456 0.887 0.604 CB 1.573 54 residues pruned to eliminate duplicates Z: 18 46.238 2.381 1.039 0.943 1.000 0.765 CB 1.601 18 residues pruned to eliminate duplicates Z: 62 46.088 2.148 0.852 0.543 0.902 0.590 CB 1.577 62 residues pruned to eliminate duplicates Z: 11 19.272 2.347 0.674 0.872 0.800 0.700 CA 1.414 11 residues pruned to eliminate duplicates Z: 21 35.245 2.170 0.883 0.925 0.950 0.700 CA 1.425 21 residues pruned to eliminate duplicates Z: 33 28.501 2.096 0.751 0.538 0.875 0.594 CB 1.511 33 residues pruned to eliminate duplicates Z: 10 4.670 1.682 0.421 0.500 0.778 0.667 CB 0.837 10 residues pruned to eliminate duplicates Z: 19 40.184 2.327 0.824 0.942 1.000 0.833 CB 1.548 19 residues pruned to eliminate duplicates Z: 18 31.570 2.020 0.908 0.948 1.000 0.706 CA 1.372 18 residues pruned to eliminate duplicates Z: 32 36.999 2.026 0.961 0.742 0.968 0.774 CB 1.391 32 residues pruned to eliminate duplicates Z: 31 36.735 2.045 0.977 0.764 1.000 0.800 CB 1.313 31 residues pruned to eliminate duplicates Z: 11 16.697 1.973 0.361 0.927 1.000 0.600 CB 1.378 11 residues pruned to eliminate duplicates Z: 29 29.616 2.132 0.840 0.535 0.857 0.500 CA 1.608 29 residues pruned to eliminate duplicates Z: 47 31.222 1.997 0.747 0.546 0.870 0.630 CB 1.450 47 residues pruned to eliminate duplicates Z: 145 78.217 2.139 0.899 0.623 0.958 0.708 CB 1.492 145 residues pruned to eliminate duplicates Z: 16 14.210 2.079 0.754 0.374 0.867 0.400 CB 1.329 16 residues pruned to eliminate duplicates Z: 41 44.043 2.185 1.099 0.590 0.975 0.725 CB 1.429 41 residues pruned to eliminate duplicates Z: 108 74.552 2.221 1.009 0.609 0.907 0.738 CB 1.607 108 residues pruned to eliminate duplicates Z: 12 14.467 1.836 0.600 0.881 0.818 0.545 CB 1.314 12 residues pruned to eliminate duplicates Z: 6 8.831 1.810 0.878 0.797 1.000 0.800 CB 0.896 Z: 6 3.865 1.332 0.434 0.535 0.800 0.400 N 1.093 Z: 62 45.129 2.204 0.728 0.561 0.885 0.607 CA 1.616 62 residues pruned to eliminate duplicates Z: 13 22.731 1.907 0.872 0.907 1.000 0.833 CB 1.306 13 residues pruned to eliminate duplicates Z: 12 5.381 1.823 0.014 0.266 0.818 0.455 CB 1.401 18 residues pruned to eliminate duplicates Z: 18 28.284 2.040 0.852 0.930 0.941 0.882 CA 1.349 18 residues pruned to eliminate duplicates Z: 10 22.530 2.072 0.866 0.891 1.000 0.889 CA 1.396 10 residues pruned to eliminate duplicates Z: 24 32.883 2.005 0.872 0.706 1.000 0.609 CA 1.514 24 residues pruned to eliminate duplicates Z: 18 21.264 1.947 0.519 0.912 0.941 0.647 CB 1.312 18 residues pruned to eliminate duplicates Z: 20 32.171 2.193 0.778 0.913 0.947 0.789 CB 1.414 20 residues pruned to eliminate duplicates Z: 46 53.856 2.214 1.183 0.671 0.956 0.733 CB 1.484 46 residues pruned to eliminate duplicates Z: 26 33.054 1.942 0.925 0.812 0.960 0.720 CB 1.404 26 residues pruned to eliminate duplicates Z: 12 27.487 2.019 0.935 0.885 1.000 0.818 CB 1.532 12 residues pruned to eliminate duplicates Z: 12 28.396 2.312 0.605 0.905 1.000 0.727 CA 1.643 12 residues pruned to eliminate duplicates Z: 47 35.973 2.105 0.792 0.535 0.913 0.630 CB 1.488 47 residues pruned to eliminate duplicates Z: 19 23.978 2.009 0.636 0.904 0.944 0.889 CA 1.297 19 residues pruned to eliminate duplicates Z: 60 35.471 2.052 0.965 0.504 0.831 0.492 CB 1.373 60 residues pruned to eliminate duplicates Z: 13 5.123 1.871 0.771 0.228 0.583 0.250 CB 1.051 13 residues pruned to eliminate duplicates Z: 14 12.880 1.639 0.690 0.885 1.000 0.923 CA 0.932 14 residues pruned to eliminate duplicates Z: 17 31.053 2.099 1.390 0.654 0.938 0.625 CB 1.431 17 residues pruned to eliminate duplicates Z: 11 15.838 1.952 0.623 0.920 0.900 0.800 CB 1.237 11 residues pruned to eliminate duplicates Z: 14 9.936 1.899 0.570 0.321 0.846 0.385 CB 1.331 14 residues pruned to eliminate duplicates Z: 75 58.804 2.206 0.931 0.563 0.946 0.676 CB 1.595 75 residues pruned to eliminate duplicates Z: 8 4.313 1.543 0.410 0.325 0.857 0.429 CB 1.059 Z: 21 19.067 1.837 0.356 0.917 1.000 1.000 CA 1.208 21 residues pruned to eliminate duplicates Z: 15 16.603 2.055 1.018 0.378 0.857 0.500 CA 1.423 15 residues pruned to eliminate duplicates Z: 7 3.765 1.651 -0.026 0.425 0.833 0.500 CB 1.240 Z: 38 29.607 1.985 0.687 0.650 0.892 0.676 CB 1.417 38 residues pruned to eliminate duplicates Z: 66 63.642 2.278 1.002 0.651 0.954 0.677 CB 1.578 73 residues pruned to eliminate duplicates Z: 6 6.597 1.762 -0.051 0.731 1.000 0.800 CB 1.433 Z: 6 4.225 1.365 0.988 0.290 1.000 0.400 CB 0.881 Z: 26 19.898 1.775 0.604 0.744 0.920 0.800 CB 1.222 26 residues pruned to eliminate duplicates Z: 13 13.774 1.926 0.600 0.401 1.000 0.583 CA 1.433 13 residues pruned to eliminate duplicates Z: 14 6.543 1.702 0.618 0.317 0.846 0.538 CB 0.953 14 residues pruned to eliminate duplicates Z: 20 26.352 1.896 0.846 0.912 0.947 0.789 CA 1.292 20 residues pruned to eliminate duplicates Z: 9 9.275 1.695 1.056 0.633 0.750 0.750 CB 1.108 9 residues pruned to eliminate duplicates Z: 13 22.528 2.110 1.006 0.767 0.917 0.750 CB 1.323 13 residues pruned to eliminate duplicates Z: 47 29.254 1.962 0.937 0.453 0.870 0.587 CA 1.370 47 residues pruned to eliminate duplicates Z: 6 4.295 1.782 0.226 0.640 0.600 0.400 CB 1.285 Z: 18 18.555 1.938 0.322 0.901 0.941 0.941 CB 1.332 18 residues pruned to eliminate duplicates Z: 33 24.321 1.843 0.735 0.580 0.938 0.656 CB 1.328 43 residues pruned to eliminate duplicates Z: 97 69.927 2.205 0.968 0.587 0.948 0.688 CB 1.596 97 residues pruned to eliminate duplicates Z: 77 58.782 2.182 0.977 0.565 0.934 0.684 CB 1.571 77 residues pruned to eliminate duplicates Z: 12 18.797 1.860 0.730 0.898 1.000 0.727 CB 1.259 12 residues pruned to eliminate duplicates Z: 52 41.941 2.191 0.910 0.454 0.922 0.510 CA 1.596 52 residues pruned to eliminate duplicates Z: 20 48.402 2.230 1.445 0.953 1.000 0.684 CB 1.402 20 residues pruned to eliminate duplicates Z: 13 15.847 1.747 0.607 0.844 1.000 0.833 CA 1.212 13 residues pruned to eliminate duplicates Z: 9 4.019 1.540 0.192 0.284 1.000 0.500 N 0.988 Z: 19 39.715 2.237 1.242 0.907 0.944 0.556 CB 1.405 19 residues pruned to eliminate duplicates Z: 41 41.904 2.101 1.051 0.593 0.900 0.700 CB 1.563 41 residues pruned to eliminate duplicates Z: 35 29.253 1.990 0.835 0.577 0.882 0.765 CA 1.445 35 residues pruned to eliminate duplicates Z: 76 52.371 2.158 0.880 0.522 0.933 0.587 CB 1.564 76 residues pruned to eliminate duplicates Z: 45 45.744 2.243 0.912 0.593 0.909 0.614 CA 1.619 45 residues pruned to eliminate duplicates Z: 15 23.523 1.935 1.049 0.856 1.000 0.500 CA 1.169 15 residues pruned to eliminate duplicates Z: 34 50.974 2.193 1.189 0.767 0.970 0.758 CB 1.504 34 residues pruned to eliminate duplicates Z: 35 33.215 1.904 0.864 0.710 1.000 0.706 CA 1.327 35 residues pruned to eliminate duplicates Z: 6 2.170 1.327 0.199 0.349 0.800 0.400 CB 0.899 Z: 10 29.755 2.269 1.059 0.905 1.000 0.444 CB 1.511 10 residues pruned to eliminate duplicates Z: 37 31.297 1.922 0.861 0.710 0.972 0.694 CB 1.239 37 residues pruned to eliminate duplicates Z: 6 9.335 1.655 0.856 0.533 1.000 0.400 CA 1.316 6 residues pruned to eliminate duplicates Z: 16 9.240 1.721 0.744 0.305 0.800 0.400 CB 1.235 16 residues pruned to eliminate duplicates Z: 16 17.766 1.997 1.071 0.395 0.867 0.533 CB 1.430 16 residues pruned to eliminate duplicates 294 residues left after pruning, divided into chains as follows: A: 147 B: 147 CC for partial structure against native data = 50.05 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.513, Connect. = 0.711 for dens.mod. cycle 1 = 0.300, Contrast = 0.597, Connect. = 0.745 for dens.mod. cycle 2 = 0.300, Contrast = 0.709, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.721, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.734, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.737, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.741, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.743, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.744, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.744, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1788 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 411 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 42.559 2.400 0.972 0.932 0.941 0.588 CB 1.619 B: 12 35.898 2.401 0.916 0.883 1.000 0.636 CA 1.701 C: 11 27.955 2.294 1.055 0.903 0.900 0.700 CA 1.485 D: 13 33.170 2.251 0.868 0.902 1.000 0.750 CA 1.625 13 residues pruned to eliminate duplicates E: 12 20.216 2.153 0.986 0.861 0.818 0.727 CA 1.280 12 residues pruned to eliminate duplicates F: 18 42.784 2.410 0.830 0.930 1.000 0.765 CB 1.645 18 residues pruned to eliminate duplicates G: 11 30.347 2.355 0.748 0.913 1.000 0.700 CA 1.650 11 residues pruned to eliminate duplicates H: 109 73.986 2.245 0.942 0.606 0.926 0.574 CB 1.595 41 residues pruned to eliminate duplicates I: 19 34.787 2.216 0.643 0.943 1.000 0.944 CA 1.561 19 residues pruned to eliminate duplicates J: 12 32.078 2.410 0.668 0.920 1.000 0.727 CA 1.694 12 residues pruned to eliminate duplicates K: 13 33.272 2.285 0.959 0.858 1.000 0.500 CB 1.581 13 residues pruned to eliminate duplicates L: 75 55.624 2.232 0.894 0.537 0.892 0.635 CB 1.654 75 residues pruned to eliminate duplicates M: 20 43.483 2.296 1.093 0.901 1.000 0.842 CA 1.482 N: 11 28.062 2.270 0.900 0.889 1.000 0.900 CA 1.480 11 residues pruned to eliminate duplicates O: 11 30.826 2.518 0.759 0.899 0.900 0.800 CA 1.748 P: 11 40.566 2.507 0.972 0.885 1.000 0.700 CA 1.874 11 residues pruned to eliminate duplicates Q: 12 28.992 2.390 0.792 0.903 1.000 0.818 CA 1.455 12 residues pruned to eliminate duplicates R: 20 29.009 2.225 0.548 0.898 1.000 0.842 CA 1.382 20 residues pruned to eliminate duplicates S: 18 46.812 2.400 0.984 0.955 1.000 0.882 CB 1.640 18 residues pruned to eliminate duplicates T: 10 36.416 2.379 1.218 0.919 1.000 0.889 CA 1.622 10 residues pruned to eliminate duplicates U: 65 62.163 2.249 0.991 0.671 0.938 0.516 CB 1.581 31 residues pruned to eliminate duplicates V: 24 30.656 2.013 0.863 0.683 0.957 0.826 CB 1.507 24 residues pruned to eliminate duplicates W: 12 27.848 2.357 0.797 0.900 0.909 0.636 CA 1.557 12 residues pruned to eliminate duplicates X: 19 33.995 2.346 0.769 0.942 0.944 0.667 CA 1.418 19 residues pruned to eliminate duplicates Y: 20 45.612 2.299 1.349 0.904 0.895 0.632 CA 1.542 20 residues pruned to eliminate duplicates Z: 19 35.611 2.361 0.698 0.915 0.944 0.833 CB 1.567 19 residues pruned to eliminate duplicates Z: 38 37.592 2.183 0.829 0.554 0.892 0.622 CA 1.646 Z: 70 58.336 2.264 0.902 0.569 0.957 0.565 CB 1.595 68 residues pruned to eliminate duplicates Z: 19 28.817 2.046 0.898 0.923 0.889 0.722 CA 1.382 Z: 18 45.956 2.364 1.182 0.936 0.941 0.412 CB 1.599 18 residues pruned to eliminate duplicates Z: 20 49.975 2.217 1.383 0.941 1.000 0.421 CA 1.506 20 residues pruned to eliminate duplicates Z: 37 36.498 2.186 0.892 0.525 0.861 0.639 CB 1.667 37 residues pruned to eliminate duplicates Z: 19 51.661 2.340 1.350 0.895 0.944 0.500 CA 1.681 19 residues pruned to eliminate duplicates Z: 13 23.313 1.996 0.564 0.893 1.000 0.917 CA 1.547 14 residues pruned to eliminate duplicates Z: 46 42.419 2.215 0.787 0.541 0.911 0.689 CB 1.685 46 residues pruned to eliminate duplicates Z: 20 42.100 2.247 1.025 0.908 0.947 0.737 CB 1.591 20 residues pruned to eliminate duplicates Z: 99 66.482 2.240 0.883 0.572 0.908 0.663 CB 1.635 93 residues pruned to eliminate duplicates Z: 76 56.080 2.214 0.874 0.526 0.947 0.627 CB 1.608 76 residues pruned to eliminate duplicates Z: 10 27.607 2.211 1.258 0.887 0.889 0.778 CB 1.495 10 residues pruned to eliminate duplicates Z: 42 37.824 2.268 0.742 0.485 0.902 0.512 CB 1.682 42 residues pruned to eliminate duplicates Z: 20 24.420 2.219 0.384 0.930 0.947 0.789 CA 1.346 20 residues pruned to eliminate duplicates Z: 19 33.230 2.069 0.911 0.934 1.000 0.722 CA 1.381 19 residues pruned to eliminate duplicates Z: 12 27.000 1.992 1.206 0.871 1.000 0.909 CA 1.351 12 residues pruned to eliminate duplicates Z: 18 44.830 2.411 0.841 0.948 1.000 0.765 CB 1.692 18 residues pruned to eliminate duplicates Z: 11 31.673 2.465 0.758 0.859 0.900 0.600 CA 1.889 11 residues pruned to eliminate duplicates Z: 19 45.993 2.262 1.433 0.894 0.944 0.556 CB 1.496 19 residues pruned to eliminate duplicates Z: 12 33.903 2.385 0.907 0.900 1.000 0.818 CA 1.605 12 residues pruned to eliminate duplicates Z: 12 27.106 2.153 1.312 0.828 0.909 0.636 CA 1.360 12 residues pruned to eliminate duplicates Z: 11 34.985 2.430 1.014 0.909 1.000 0.700 CA 1.604 11 residues pruned to eliminate duplicates Z: 13 19.845 1.986 0.392 0.884 1.000 0.750 CA 1.497 15 residues pruned to eliminate duplicates Z: 75 54.676 2.250 0.791 0.526 0.919 0.635 CB 1.673 74 residues pruned to eliminate duplicates Z: 21 14.312 2.148 0.580 0.326 0.850 0.550 CB 1.343 21 residues pruned to eliminate duplicates Z: 13 21.505 1.979 0.620 0.921 1.000 0.917 CA 1.362 14 residues pruned to eliminate duplicates Z: 18 43.709 2.306 1.145 0.924 0.941 0.765 CB 1.598 18 residues pruned to eliminate duplicates Z: 19 39.342 2.260 0.858 0.954 1.000 0.944 CB 1.518 19 residues pruned to eliminate duplicates Z: 18 56.148 2.424 1.353 0.962 1.000 0.647 CB 1.634 18 residues pruned to eliminate duplicates Z: 39 32.906 2.171 0.805 0.428 0.921 0.526 CA 1.594 39 residues pruned to eliminate duplicates Z: 24 28.233 2.088 0.639 0.645 0.957 0.739 CB 1.571 24 residues pruned to eliminate duplicates Z: 66 42.033 1.997 0.637 0.648 0.969 0.723 CB 1.433 27 residues pruned to eliminate duplicates Z: 20 30.103 2.184 0.679 0.935 0.947 0.737 CB 1.385 20 residues pruned to eliminate duplicates Z: 6 12.276 2.136 0.453 0.813 0.800 0.600 CA 1.684 6 residues pruned to eliminate duplicates Z: 90 68.287 2.301 0.977 0.562 0.921 0.607 CB 1.626 90 residues pruned to eliminate duplicates Z: 20 36.724 2.232 0.944 0.925 0.895 0.526 CB 1.522 20 residues pruned to eliminate duplicates Z: 53 38.437 2.088 0.808 0.483 0.904 0.615 CB 1.589 53 residues pruned to eliminate duplicates Z: 7 9.048 1.730 0.834 0.677 0.833 0.833 CA 1.187 Z: 20 41.103 2.247 1.107 0.887 0.947 0.632 CB 1.516 20 residues pruned to eliminate duplicates Z: 100 59.417 2.211 0.771 0.530 0.949 0.606 CB 1.559 100 residues pruned to eliminate duplicates Z: 18 45.022 2.410 1.084 0.933 0.941 0.588 CB 1.612 18 residues pruned to eliminate duplicates Z: 37 39.460 2.152 0.754 0.573 0.972 0.722 CB 1.670 36 residues pruned to eliminate duplicates Z: 14 15.535 1.771 0.381 0.901 1.000 0.923 CA 1.257 14 residues pruned to eliminate duplicates Z: 12 27.883 2.334 0.799 0.861 0.909 0.909 CA 1.618 12 residues pruned to eliminate duplicates Z: 19 34.952 1.971 1.199 0.918 1.000 0.444 CB 1.340 18 residues pruned to eliminate duplicates Z: 19 46.287 2.326 1.108 0.919 1.000 0.833 CA 1.569 19 residues pruned to eliminate duplicates Z: 53 37.564 2.187 0.686 0.467 0.885 0.692 CA 1.651 53 residues pruned to eliminate duplicates Z: 13 17.752 1.874 0.488 0.932 1.000 0.750 CA 1.283 13 residues pruned to eliminate duplicates Z: 11 30.486 2.478 0.765 0.885 0.900 0.800 CA 1.768 11 residues pruned to eliminate duplicates Z: 19 32.356 2.278 0.592 0.915 0.944 0.833 CB 1.574 19 residues pruned to eliminate duplicates Z: 18 28.318 2.013 0.873 0.943 0.941 0.706 CB 1.341 18 residues pruned to eliminate duplicates Z: 12 31.318 2.385 0.909 0.865 1.000 0.636 CA 1.520 12 residues pruned to eliminate duplicates Z: 18 32.467 2.044 0.948 0.901 1.000 0.647 CA 1.412 18 residues pruned to eliminate duplicates Z: 10 14.656 2.030 0.490 0.836 0.778 0.333 CA 1.555 10 residues pruned to eliminate duplicates Z: 75 56.921 2.248 0.834 0.540 0.946 0.595 CB 1.631 75 residues pruned to eliminate duplicates Z: 11 21.885 2.035 1.203 0.874 0.900 0.800 CB 1.248 11 residues pruned to eliminate duplicates Z: 13 16.659 1.988 0.209 0.924 1.000 0.917 CA 1.405 13 residues pruned to eliminate duplicates Z: 20 43.829 2.246 1.229 0.885 0.947 0.474 CB 1.530 20 residues pruned to eliminate duplicates Z: 21 27.777 2.155 0.697 0.562 1.000 0.700 CB 1.600 23 residues pruned to eliminate duplicates Z: 29 27.861 1.974 0.832 0.574 0.929 0.536 CA 1.460 29 residues pruned to eliminate duplicates Z: 18 46.815 2.414 1.091 0.932 0.941 0.529 CB 1.669 18 residues pruned to eliminate duplicates Z: 98 62.453 2.228 0.917 0.549 0.907 0.546 CB 1.559 99 residues pruned to eliminate duplicates Z: 13 21.747 2.005 0.535 0.919 1.000 0.583 CA 1.437 13 residues pruned to eliminate duplicates Z: 38 30.538 2.012 0.530 0.693 1.000 0.703 CB 1.367 38 residues pruned to eliminate duplicates Z: 7 5.765 1.827 -0.188 0.701 1.000 1.000 CB 1.321 Z: 87 53.869 2.072 0.732 0.618 0.977 0.674 CB 1.482 87 residues pruned to eliminate duplicates Z: 23 23.168 1.938 0.465 0.658 0.955 0.682 CA 1.574 23 residues pruned to eliminate duplicates Z: 109 72.361 2.254 0.854 0.602 0.935 0.630 CB 1.617 109 residues pruned to eliminate duplicates Z: 52 39.260 2.105 0.796 0.525 0.922 0.647 CB 1.539 52 residues pruned to eliminate duplicates Z: 10 25.993 2.144 1.343 0.802 0.889 0.556 CA 1.491 10 residues pruned to eliminate duplicates Z: 11 34.430 2.152 1.614 0.917 0.900 0.800 CB 1.518 11 residues pruned to eliminate duplicates Z: 11 26.450 2.088 1.143 0.880 1.000 0.800 CB 1.355 11 residues pruned to eliminate duplicates Z: 12 31.997 2.386 0.987 0.908 1.000 0.727 CA 1.446 12 residues pruned to eliminate duplicates Z: 21 27.969 1.860 0.794 0.931 1.000 0.600 CB 1.309 21 residues pruned to eliminate duplicates Z: 11 35.185 2.266 1.371 0.919 0.900 0.900 CB 1.622 11 residues pruned to eliminate duplicates Z: 13 31.214 2.278 0.984 0.876 1.000 0.667 CA 1.449 13 residues pruned to eliminate duplicates Z: 19 43.147 2.298 1.035 0.900 1.000 0.722 CA 1.553 19 residues pruned to eliminate duplicates Z: 40 38.031 2.092 0.829 0.565 0.949 0.667 CA 1.575 40 residues pruned to eliminate duplicates Z: 10 31.948 2.271 1.382 0.917 1.000 0.889 CB 1.389 10 residues pruned to eliminate duplicates Z: 107 74.161 2.281 0.840 0.607 0.943 0.651 CB 1.644 107 residues pruned to eliminate duplicates Z: 17 39.894 2.060 1.277 0.961 1.000 0.500 CB 1.455 19 residues pruned to eliminate duplicates Z: 13 24.518 2.025 0.583 0.900 1.000 0.750 CA 1.577 13 residues pruned to eliminate duplicates Z: 33 34.373 2.289 0.711 0.523 0.875 0.688 CB 1.734 33 residues pruned to eliminate duplicates Z: 20 48.046 2.211 1.398 0.902 1.000 0.421 CB 1.483 20 residues pruned to eliminate duplicates Z: 24 27.194 1.939 0.793 0.679 1.000 0.826 CB 1.383 24 residues pruned to eliminate duplicates Z: 36 34.000 2.054 0.580 0.736 1.000 0.743 CB 1.433 36 residues pruned to eliminate duplicates Z: 64 45.647 2.011 0.735 0.680 0.984 0.683 CB 1.420 63 residues pruned to eliminate duplicates Z: 19 17.709 1.889 0.256 0.923 0.944 0.667 CB 1.309 19 residues pruned to eliminate duplicates Z: 96 66.520 2.264 0.790 0.585 0.947 0.558 CB 1.638 96 residues pruned to eliminate duplicates Z: 54 54.016 2.306 0.935 0.639 0.925 0.604 CB 1.580 54 residues pruned to eliminate duplicates Z: 6 8.604 1.840 0.786 0.612 0.800 0.600 CB 1.317 Z: 18 17.483 2.037 0.409 0.496 0.941 0.706 CB 1.576 18 residues pruned to eliminate duplicates Z: 11 20.011 1.983 0.569 0.929 1.000 0.800 CA 1.423 11 residues pruned to eliminate duplicates Z: 7 9.514 1.771 0.484 0.669 1.000 0.833 CA 1.264 7 residues pruned to eliminate duplicates Z: 20 22.200 2.114 0.605 0.572 0.947 0.684 CB 1.478 9 residues pruned to eliminate duplicates Z: 7 9.867 1.623 0.803 0.760 0.833 0.667 CA 1.310 7 residues pruned to eliminate duplicates Z: 37 33.326 2.019 0.751 0.679 0.972 0.667 CB 1.370 37 residues pruned to eliminate duplicates Z: 20 35.879 2.222 0.844 0.928 0.947 0.842 CB 1.485 20 residues pruned to eliminate duplicates Z: 18 19.393 2.019 0.373 0.894 0.941 0.647 CB 1.293 18 residues pruned to eliminate duplicates Z: 18 30.842 2.073 0.807 0.933 1.000 0.647 CA 1.394 18 residues pruned to eliminate duplicates Z: 12 18.386 1.935 0.439 0.929 1.000 0.818 CA 1.393 12 residues pruned to eliminate duplicates Z: 74 63.533 2.274 0.970 0.647 0.932 0.699 CB 1.553 74 residues pruned to eliminate duplicates Z: 19 22.921 1.929 0.590 0.907 1.000 0.556 CB 1.252 19 residues pruned to eliminate duplicates Z: 38 29.311 2.001 0.541 0.668 0.973 0.703 CB 1.375 38 residues pruned to eliminate duplicates Z: 19 42.556 2.340 1.130 0.904 0.944 0.778 CB 1.517 19 residues pruned to eliminate duplicates Z: 15 14.530 2.053 0.811 0.384 0.929 0.786 CA 1.272 15 residues pruned to eliminate duplicates Z: 76 53.221 2.217 0.775 0.548 0.920 0.600 CB 1.620 76 residues pruned to eliminate duplicates Z: 9 6.403 1.698 0.150 0.433 0.875 0.500 N 1.420 4 residues pruned to eliminate duplicates Z: 33 29.886 1.974 0.584 0.711 0.969 0.719 CB 1.440 33 residues pruned to eliminate duplicates Z: 12 15.303 1.909 0.248 0.924 1.000 0.909 CA 1.359 12 residues pruned to eliminate duplicates Z: 13 16.057 1.967 0.435 0.799 0.833 0.667 CA 1.518 13 residues pruned to eliminate duplicates Z: 54 36.829 2.202 0.828 0.447 0.887 0.547 CB 1.497 54 residues pruned to eliminate duplicates Z: 110 71.656 2.230 0.940 0.578 0.936 0.661 CB 1.573 110 residues pruned to eliminate duplicates Z: 11 24.894 2.050 1.397 0.888 0.900 0.700 CB 1.283 11 residues pruned to eliminate duplicates Z: 65 52.156 2.218 0.854 0.542 0.922 0.578 CB 1.650 65 residues pruned to eliminate duplicates Z: 12 17.334 1.940 0.421 0.910 1.000 0.636 CA 1.344 12 residues pruned to eliminate duplicates Z: 7 3.754 1.683 0.762 0.525 0.500 0.500 CB 1.009 7 residues pruned to eliminate duplicates Z: 29 25.095 1.987 0.533 0.574 0.929 0.643 CB 1.562 29 residues pruned to eliminate duplicates Z: 11 27.996 2.408 0.905 0.884 0.900 0.800 CA 1.549 11 residues pruned to eliminate duplicates Z: 7 9.128 1.710 0.195 0.792 1.000 0.833 C 1.411 7 residues pruned to eliminate duplicates Z: 7 10.179 1.886 0.951 0.508 0.833 0.500 CB 1.345 Z: 41 32.237 2.076 0.813 0.534 0.875 0.625 CA 1.496 41 residues pruned to eliminate duplicates Z: 37 40.446 2.093 0.824 0.723 1.000 0.667 CB 1.443 37 residues pruned to eliminate duplicates Z: 9 32.762 2.265 1.269 0.923 1.000 1.000 CA 1.584 9 residues pruned to eliminate duplicates Z: 7 9.241 1.684 0.453 0.785 0.833 0.667 N 1.440 7 residues pruned to eliminate duplicates Z: 10 28.649 2.258 1.345 0.905 0.889 0.889 CB 1.444 10 residues pruned to eliminate duplicates Z: 38 31.857 2.015 0.695 0.674 0.946 0.757 CB 1.380 38 residues pruned to eliminate duplicates Z: 42 38.358 2.110 0.939 0.580 0.878 0.683 CB 1.543 42 residues pruned to eliminate duplicates Z: 19 25.918 1.980 0.780 0.934 0.944 0.500 CB 1.280 19 residues pruned to eliminate duplicates Z: 13 17.090 1.998 0.286 0.852 0.917 0.917 CA 1.550 13 residues pruned to eliminate duplicates Z: 12 19.636 1.931 0.586 0.916 1.000 0.818 CA 1.365 12 residues pruned to eliminate duplicates Z: 75 65.797 2.277 1.080 0.626 0.905 0.554 CB 1.583 75 residues pruned to eliminate duplicates Z: 6 13.470 1.871 0.688 0.751 1.000 0.800 CA 1.525 6 residues pruned to eliminate duplicates Z: 7 8.894 1.807 0.345 0.764 0.833 0.500 CA 1.418 7 residues pruned to eliminate duplicates Z: 74 48.462 2.157 0.714 0.530 0.945 0.603 CB 1.576 74 residues pruned to eliminate duplicates Z: 12 15.750 1.918 0.180 0.934 1.000 0.818 CB 1.463 12 residues pruned to eliminate duplicates Z: 19 37.654 2.370 0.869 0.923 0.889 0.611 CB 1.584 19 residues pruned to eliminate duplicates Z: 18 41.785 2.397 0.766 0.941 1.000 0.824 CB 1.661 18 residues pruned to eliminate duplicates Z: 19 22.133 2.003 0.437 0.871 1.000 0.444 CB 1.322 19 residues pruned to eliminate duplicates Z: 62 49.575 2.238 0.823 0.544 0.885 0.607 CB 1.683 62 residues pruned to eliminate duplicates Z: 35 29.865 1.953 0.523 0.730 1.000 0.824 CB 1.400 35 residues pruned to eliminate duplicates Z: 49 38.923 1.942 0.728 0.702 0.979 0.792 CA 1.422 49 residues pruned to eliminate duplicates Z: 13 16.840 1.867 0.417 0.937 1.000 0.917 CA 1.279 13 residues pruned to eliminate duplicates Z: 17 23.438 2.013 0.584 0.941 1.000 0.812 CA 1.276 17 residues pruned to eliminate duplicates Z: 10 28.748 2.264 1.416 0.915 0.889 0.556 CB 1.393 10 residues pruned to eliminate duplicates Z: 19 25.198 2.011 0.658 0.905 0.944 0.444 CB 1.342 19 residues pruned to eliminate duplicates Z: 36 35.941 2.042 0.780 0.712 0.971 0.657 CA 1.419 36 residues pruned to eliminate duplicates Z: 108 70.883 2.267 0.888 0.598 0.897 0.570 CB 1.626 109 residues pruned to eliminate duplicates Z: 32 23.074 1.971 0.389 0.688 0.968 0.581 CB 1.317 32 residues pruned to eliminate duplicates Z: 16 7.110 1.758 0.117 0.416 0.867 0.600 CB 1.177 7 residues pruned to eliminate duplicates Z: 8 7.006 1.885 0.404 0.459 0.714 0.429 CA 1.461 8 residues pruned to eliminate duplicates Z: 14 5.521 1.714 0.270 0.299 0.615 0.462 C 1.431 14 residues pruned to eliminate duplicates Z: 12 20.415 2.024 0.432 0.901 1.000 0.727 CA 1.517 12 residues pruned to eliminate duplicates Z: 6 8.760 1.873 0.007 0.759 1.000 0.800 C 1.649 Z: 13 20.314 1.957 0.597 0.851 0.917 0.833 CA 1.515 13 residues pruned to eliminate duplicates Z: 7 8.612 1.781 0.556 0.676 0.833 0.833 CB 1.294 7 residues pruned to eliminate duplicates Z: 12 16.994 1.902 0.449 0.927 1.000 0.818 CA 1.303 12 residues pruned to eliminate duplicates Z: 37 33.847 2.025 0.736 0.709 0.972 0.667 CB 1.365 37 residues pruned to eliminate duplicates Z: 75 56.326 2.231 0.858 0.541 0.932 0.662 CB 1.627 75 residues pruned to eliminate duplicates Z: 10 35.216 2.318 1.378 0.913 0.889 0.889 CA 1.696 10 residues pruned to eliminate duplicates Z: 11 22.608 2.088 0.759 0.918 0.900 0.700 CA 1.525 11 residues pruned to eliminate duplicates Z: 10 21.588 2.291 0.458 0.927 1.000 1.000 CA 1.509 10 residues pruned to eliminate duplicates Z: 7 5.365 1.579 0.798 0.532 0.667 0.500 CA 1.121 Z: 97 65.997 2.269 0.849 0.576 0.896 0.677 CA 1.665 97 residues pruned to eliminate duplicates Z: 7 4.387 1.921 -0.088 0.425 1.000 0.667 CB 1.105 14 residues pruned to eliminate duplicates Z: 39 38.119 2.183 0.830 0.565 0.895 0.658 CA 1.624 39 residues pruned to eliminate duplicates Z: 35 31.289 1.957 0.690 0.688 0.971 0.588 CB 1.408 35 residues pruned to eliminate duplicates Z: 18 22.517 2.038 0.341 0.938 1.000 0.941 CA 1.390 18 residues pruned to eliminate duplicates Z: 14 16.287 2.095 0.695 0.435 0.846 0.538 CB 1.608 14 residues pruned to eliminate duplicates Z: 63 47.120 2.237 0.730 0.528 0.887 0.532 CA 1.696 63 residues pruned to eliminate duplicates Z: 6 4.032 1.827 -0.094 0.476 1.000 0.400 CB 1.117 Z: 19 39.583 2.302 1.109 0.878 0.889 0.722 CA 1.568 19 residues pruned to eliminate duplicates Z: 10 24.674 2.182 1.197 0.866 0.889 0.889 CB 1.413 10 residues pruned to eliminate duplicates Z: 11 4.595 1.566 0.319 0.470 0.700 0.600 CB 1.036 Z: 10 3.071 1.554 0.682 0.175 0.556 0.556 CB 1.045 10 residues pruned to eliminate duplicates Z: 79 46.911 2.026 0.762 0.595 0.936 0.654 CB 1.452 79 residues pruned to eliminate duplicates Z: 63 37.893 1.975 0.602 0.656 0.952 0.726 CB 1.383 63 residues pruned to eliminate duplicates Z: 6 3.869 1.577 0.093 0.442 1.000 0.400 CA 1.065 Z: 8 10.690 1.828 0.224 0.911 1.000 1.000 CB 1.279 8 residues pruned to eliminate duplicates Z: 9 4.573 1.511 0.175 0.432 0.875 0.375 CB 1.117 Z: 33 22.949 1.963 0.572 0.492 0.938 0.531 CB 1.414 33 residues pruned to eliminate duplicates Z: 7 4.680 1.867 -0.050 0.544 1.000 0.667 CB 1.032 Z: 21 20.950 1.997 0.532 0.578 1.000 0.550 CB 1.420 21 residues pruned to eliminate duplicates Z: 12 17.409 1.940 0.983 0.889 0.909 0.909 CA 1.080 12 residues pruned to eliminate duplicates Z: 34 50.884 2.313 1.148 0.758 0.909 0.667 CB 1.559 34 residues pruned to eliminate duplicates Z: 17 26.553 2.003 1.219 0.634 0.938 0.500 CA 1.406 16 residues pruned to eliminate duplicates Z: 19 18.073 2.189 0.658 0.382 0.889 0.611 CB 1.498 19 residues pruned to eliminate duplicates Z: 19 36.179 2.277 0.783 0.915 1.000 0.944 CA 1.484 19 residues pruned to eliminate duplicates Z: 49 36.909 2.104 0.772 0.542 0.938 0.646 CB 1.463 49 residues pruned to eliminate duplicates Z: 37 36.282 2.094 0.750 0.716 0.944 0.667 CB 1.436 37 residues pruned to eliminate duplicates Z: 39 46.472 2.208 1.155 0.724 0.868 0.711 CB 1.491 39 residues pruned to eliminate duplicates Z: 48 39.901 2.095 0.878 0.511 0.957 0.638 CB 1.529 48 residues pruned to eliminate duplicates Z: 6 7.079 1.918 -0.295 0.869 1.000 1.000 CA 1.709 4 residues pruned to eliminate duplicates Z: 31 31.292 2.034 0.843 0.612 0.900 0.667 CB 1.524 31 residues pruned to eliminate duplicates Z: 15 12.973 1.831 0.631 0.486 0.929 0.643 CB 1.268 22 residues pruned to eliminate duplicates Z: 8 10.311 1.807 0.807 0.574 0.857 0.571 CB 1.296 Z: 39 26.100 1.945 0.410 0.679 0.947 0.816 CB 1.381 39 residues pruned to eliminate duplicates Z: 29 18.653 1.954 0.763 0.411 0.786 0.500 CB 1.429 38 residues pruned to eliminate duplicates Z: 12 15.386 1.878 0.246 0.916 1.000 0.818 CB 1.401 12 residues pruned to eliminate duplicates Z: 9 36.055 2.278 1.446 0.918 1.000 0.750 CB 1.614 9 residues pruned to eliminate duplicates Z: 13 19.217 1.943 0.449 0.854 1.000 0.750 CA 1.455 13 residues pruned to eliminate duplicates Z: 20 34.928 2.211 0.788 0.905 1.000 0.947 CA 1.443 20 residues pruned to eliminate duplicates Z: 19 25.212 2.024 0.739 0.920 1.000 0.889 CA 1.189 19 residues pruned to eliminate duplicates Z: 109 68.173 2.218 0.842 0.594 0.926 0.657 CB 1.585 109 residues pruned to eliminate duplicates Z: 10 26.832 2.121 1.157 0.886 1.000 0.667 CB 1.410 10 residues pruned to eliminate duplicates Z: 19 25.168 2.061 0.910 0.517 1.000 0.389 CA 1.483 19 residues pruned to eliminate duplicates Z: 26 20.276 1.957 0.694 0.530 0.920 0.640 CB 1.292 26 residues pruned to eliminate duplicates Z: 14 28.435 2.157 1.428 0.755 0.923 0.769 CB 1.299 15 residues pruned to eliminate duplicates Z: 16 10.790 1.847 0.609 0.427 0.867 0.533 CB 1.167 16 residues pruned to eliminate duplicates Z: 19 43.816 2.298 1.168 0.932 0.944 0.556 CA 1.532 19 residues pruned to eliminate duplicates Z: 8 4.871 1.349 0.054 0.818 0.857 0.429 CA 1.146 8 residues pruned to eliminate duplicates Z: 96 66.439 2.255 0.828 0.591 0.937 0.611 CA 1.618 96 residues pruned to eliminate duplicates Z: 32 36.724 2.178 0.727 0.660 0.903 0.742 CA 1.674 32 residues pruned to eliminate duplicates Z: 13 20.559 1.939 0.812 0.822 0.833 0.583 CA 1.534 13 residues pruned to eliminate duplicates Z: 18 31.100 2.052 0.803 0.942 1.000 0.882 CA 1.413 18 residues pruned to eliminate duplicates Z: 17 18.602 2.010 0.286 0.940 1.000 0.938 CA 1.249 17 residues pruned to eliminate duplicates Z: 105 66.354 2.228 0.827 0.615 0.885 0.673 CB 1.621 105 residues pruned to eliminate duplicates Z: 27 18.210 2.000 0.633 0.352 0.846 0.346 CB 1.517 27 residues pruned to eliminate duplicates Z: 21 18.748 1.856 0.403 0.891 1.000 0.950 CA 1.157 21 residues pruned to eliminate duplicates Z: 8 3.796 1.649 0.113 0.381 0.857 0.571 CB 1.036 5 residues pruned to eliminate duplicates Z: 109 68.361 2.234 0.890 0.607 0.880 0.685 CB 1.600 108 residues pruned to eliminate duplicates Z: 7 9.423 1.859 0.743 0.668 1.000 0.833 CB 1.016 Z: 12 27.605 2.225 1.102 0.812 0.909 0.636 CA 1.493 12 residues pruned to eliminate duplicates Z: 25 25.310 2.156 0.923 0.389 0.875 0.542 CA 1.601 25 residues pruned to eliminate duplicates Z: 19 16.397 1.900 0.180 0.907 1.000 0.889 CA 1.225 19 residues pruned to eliminate duplicates Z: 32 36.044 2.070 0.881 0.749 0.935 0.645 CB 1.423 32 residues pruned to eliminate duplicates Z: 20 19.161 1.938 0.478 0.927 1.000 0.947 CA 1.075 19 residues pruned to eliminate duplicates Z: 32 29.465 1.971 0.761 0.671 0.968 0.548 CB 1.346 32 residues pruned to eliminate duplicates Z: 7 6.321 1.636 0.540 0.726 0.833 0.833 CB 1.003 Z: 6 2.034 1.514 -0.007 0.467 0.800 0.600 C 0.782 Z: 12 15.886 1.899 0.458 0.901 0.909 0.636 CA 1.359 12 residues pruned to eliminate duplicates Z: 15 11.631 1.793 0.656 0.498 0.857 0.571 CB 1.224 15 residues pruned to eliminate duplicates Z: 87 52.091 2.070 0.760 0.559 0.942 0.674 CA 1.545 86 residues pruned to eliminate duplicates Z: 18 8.023 1.818 0.532 0.348 0.647 0.412 CB 1.274 18 residues pruned to eliminate duplicates Z: 83 60.343 2.290 0.868 0.580 0.915 0.695 CB 1.577 83 residues pruned to eliminate duplicates Z: 15 6.780 1.666 0.656 0.410 0.786 0.500 CB 0.919 Z: 16 28.168 2.173 1.071 0.631 0.933 0.800 CB 1.530 16 residues pruned to eliminate duplicates Z: 10 18.925 2.125 1.097 0.813 1.000 0.667 CB 1.078 10 residues pruned to eliminate duplicates Z: 24 25.873 1.968 0.727 0.787 0.957 0.696 CA 1.288 24 residues pruned to eliminate duplicates Z: 35 32.896 2.014 0.859 0.622 0.941 0.735 CA 1.428 35 residues pruned to eliminate duplicates Z: 97 66.088 2.233 0.807 0.588 0.927 0.635 CB 1.658 97 residues pruned to eliminate duplicates Z: 49 43.084 2.245 0.866 0.487 0.917 0.625 CA 1.640 49 residues pruned to eliminate duplicates Z: 52 34.188 2.143 0.736 0.448 0.882 0.490 CB 1.539 52 residues pruned to eliminate duplicates Z: 12 9.023 1.906 0.040 0.901 1.000 0.818 CB 0.979 12 residues pruned to eliminate duplicates Z: 19 26.963 2.017 0.701 0.923 1.000 0.667 CA 1.302 19 residues pruned to eliminate duplicates Z: 7 7.579 1.661 0.984 0.495 0.833 0.833 CB 1.132 Z: 12 16.923 1.925 0.262 0.931 1.000 0.818 CA 1.468 12 residues pruned to eliminate duplicates Z: 37 34.115 2.040 0.584 0.711 1.000 0.806 CB 1.453 37 residues pruned to eliminate duplicates Z: 20 17.304 1.919 0.253 0.920 1.000 0.789 CA 1.162 20 residues pruned to eliminate duplicates Z: 35 27.146 2.235 0.620 0.485 0.882 0.441 CB 1.479 35 residues pruned to eliminate duplicates Z: 41 37.123 2.120 0.850 0.606 0.875 0.625 CA 1.546 41 residues pruned to eliminate duplicates Z: 11 18.108 2.068 0.763 0.823 0.900 0.800 CA 1.319 11 residues pruned to eliminate duplicates Z: 11 3.592 1.594 0.798 0.288 0.700 0.400 CB 0.719 11 residues pruned to eliminate duplicates Z: 12 23.738 2.076 0.511 0.889 1.000 0.636 CA 1.642 12 residues pruned to eliminate duplicates Z: 40 44.576 2.202 0.902 0.603 0.923 0.718 CA 1.674 40 residues pruned to eliminate duplicates Z: 26 18.180 2.009 0.579 0.378 0.840 0.440 CB 1.553 26 residues pruned to eliminate duplicates Z: 18 25.850 2.011 1.210 0.686 0.882 0.824 CA 1.348 18 residues pruned to eliminate duplicates Z: 11 20.051 2.034 0.989 0.704 1.000 0.800 CA 1.302 11 residues pruned to eliminate duplicates Z: 38 37.017 2.075 0.834 0.585 0.919 0.541 CA 1.604 38 residues pruned to eliminate duplicates Z: 10 7.685 1.488 0.280 0.867 1.000 0.556 CA 0.984 10 residues pruned to eliminate duplicates Z: 35 21.531 1.918 0.495 0.590 0.912 0.618 CB 1.296 43 residues pruned to eliminate duplicates Z: 15 14.633 1.821 0.599 0.587 1.000 0.714 CB 1.235 15 residues pruned to eliminate duplicates Z: 87 69.385 2.287 0.945 0.593 0.942 0.616 CB 1.634 87 residues pruned to eliminate duplicates Z: 18 23.363 2.046 0.429 0.911 1.000 0.941 CA 1.373 18 residues pruned to eliminate duplicates Z: 6 5.510 1.525 0.596 0.655 1.000 0.800 CB 0.877 Z: 25 40.081 2.358 0.859 0.729 0.958 0.750 CA 1.585 25 residues pruned to eliminate duplicates Z: 25 21.399 1.855 0.603 0.566 0.958 0.750 CA 1.438 25 residues pruned to eliminate duplicates Z: 36 24.064 1.928 0.428 0.685 0.943 0.714 CB 1.322 36 residues pruned to eliminate duplicates Z: 32 33.809 2.244 0.751 0.558 0.903 0.677 CA 1.618 32 residues pruned to eliminate duplicates Z: 9 9.715 1.852 0.678 0.585 0.875 0.875 CB 1.164 6 residues pruned to eliminate duplicates Z: 9 7.174 1.954 0.600 0.317 0.750 0.250 CA 1.324 9 residues pruned to eliminate duplicates Z: 53 38.895 2.194 0.752 0.479 0.942 0.596 CB 1.521 53 residues pruned to eliminate duplicates Z: 32 41.634 2.260 0.857 0.627 0.935 0.742 CA 1.690 32 residues pruned to eliminate duplicates Z: 30 32.529 2.184 0.946 0.500 0.931 0.621 CB 1.526 30 residues pruned to eliminate duplicates Z: 7 2.883 1.682 -0.167 0.389 0.833 0.500 CB 1.135 Z: 43 36.917 2.271 0.699 0.479 0.929 0.619 CB 1.625 43 residues pruned to eliminate duplicates Z: 19 21.566 1.921 0.677 0.877 1.000 0.667 CB 1.146 19 residues pruned to eliminate duplicates Z: 21 22.737 1.876 0.611 0.867 1.000 0.750 CB 1.230 21 residues pruned to eliminate duplicates Z: 8 3.945 1.535 0.535 0.483 0.571 0.571 CA 1.126 8 residues pruned to eliminate duplicates Z: 7 10.070 1.732 0.551 0.773 0.833 0.500 CB 1.443 7 residues pruned to eliminate duplicates Z: 9 3.403 1.491 0.741 0.261 0.750 0.375 CB 0.812 Z: 19 12.890 1.835 0.856 0.478 0.889 0.611 CB 1.026 19 residues pruned to eliminate duplicates Z: 7 11.991 1.989 0.545 0.804 1.000 0.667 CA 1.221 7 residues pruned to eliminate duplicates Z: 11 16.521 1.880 0.523 0.849 1.000 0.800 CB 1.353 11 residues pruned to eliminate duplicates Z: 6 5.455 1.775 0.574 0.468 0.800 0.600 CB 1.128 6 residues pruned to eliminate duplicates Z: 17 15.766 1.756 0.536 0.775 1.000 0.562 CB 1.146 17 residues pruned to eliminate duplicates 6 1.219 1.154 0.257 0.477 0.600 0.600 CB 0.641 ? Z: 16 18.399 1.884 1.056 0.651 0.867 0.400 CB 1.229 16 residues pruned to eliminate duplicates Z: 16 23.674 2.081 0.803 0.552 1.000 0.800 CA 1.548 16 residues pruned to eliminate duplicates Z: 88 62.617 2.268 0.797 0.570 0.931 0.655 CA 1.653 88 residues pruned to eliminate duplicates Z: 7 7.570 2.046 0.153 0.571 1.000 0.833 CA 1.224 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 108 80.813 2.280 0.926 0.618 0.963 0.701 CB 1.654 108 residues pruned to eliminate duplicates Z: 111 73.079 2.231 0.896 0.585 0.945 0.645 CB 1.605 111 residues pruned to eliminate duplicates Z: 12 33.604 2.223 1.481 0.744 1.000 0.818 CA 1.477 12 residues pruned to eliminate duplicates Z: 147 78.508 2.197 0.801 0.613 0.945 0.678 CB 1.560 147 residues pruned to eliminate duplicates Z: 109 72.535 2.247 0.885 0.606 0.917 0.620 CB 1.625 109 residues pruned to eliminate duplicates Z: 18 27.274 2.129 1.274 0.630 0.941 0.706 CB 1.284 18 residues pruned to eliminate duplicates Z: 76 65.147 2.307 0.885 0.612 0.947 0.640 CB 1.644 76 residues pruned to eliminate duplicates Z: 11 32.683 2.283 1.092 0.925 1.000 0.700 CA 1.518 11 residues pruned to eliminate duplicates Z: 109 75.145 2.258 0.870 0.615 0.935 0.694 CB 1.643 109 residues pruned to eliminate duplicates Z: 18 30.322 2.187 1.129 0.653 0.941 0.824 CB 1.456 18 residues pruned to eliminate duplicates Z: 109 77.104 2.263 0.897 0.609 0.963 0.694 CB 1.618 109 residues pruned to eliminate duplicates Z: 107 75.341 2.277 0.881 0.620 0.934 0.698 CB 1.634 107 residues pruned to eliminate duplicates Z: 110 73.982 2.251 0.864 0.602 0.954 0.679 CB 1.606 110 residues pruned to eliminate duplicates Z: 108 75.696 2.277 0.911 0.608 0.925 0.701 CB 1.639 108 residues pruned to eliminate duplicates Z: 106 64.147 2.227 0.775 0.553 0.933 0.619 CB 1.612 106 residues pruned to eliminate duplicates Z: 39 45.765 2.255 0.952 0.715 0.895 0.658 CB 1.552 39 residues pruned to eliminate duplicates Z: 108 73.590 2.252 0.901 0.603 0.925 0.654 CB 1.628 108 residues pruned to eliminate duplicates Z: 109 74.967 2.251 0.895 0.610 0.954 0.639 CB 1.598 109 residues pruned to eliminate duplicates Z: 109 77.759 2.258 0.966 0.607 0.935 0.676 CB 1.628 109 residues pruned to eliminate duplicates Z: 33 27.750 2.141 0.845 0.563 0.812 0.500 CB 1.437 33 residues pruned to eliminate duplicates Z: 76 65.221 2.297 0.926 0.606 0.947 0.613 CB 1.626 76 residues pruned to eliminate duplicates Z: 109 75.135 2.245 0.948 0.606 0.935 0.630 CB 1.599 109 residues pruned to eliminate duplicates Z: 75 66.316 2.327 0.914 0.604 0.959 0.554 CB 1.634 75 residues pruned to eliminate duplicates Z: 23 40.184 2.296 1.007 0.770 1.000 0.591 CB 1.464 23 residues pruned to eliminate duplicates Z: 67 63.885 2.295 1.045 0.634 0.909 0.682 CB 1.625 67 residues pruned to eliminate duplicates Z: 136 69.033 2.181 0.726 0.583 0.933 0.674 CB 1.560 136 residues pruned to eliminate duplicates Z: 69 47.772 2.243 0.781 0.532 0.912 0.618 CB 1.541 69 residues pruned to eliminate duplicates Z: 109 77.411 2.261 0.941 0.608 0.944 0.713 CB 1.622 109 residues pruned to eliminate duplicates Z: 147 73.967 2.185 0.755 0.609 0.918 0.678 CB 1.569 147 residues pruned to eliminate duplicates Z: 147 80.487 2.194 0.830 0.631 0.945 0.671 CB 1.552 147 residues pruned to eliminate duplicates Z: 97 66.390 2.249 0.816 0.581 0.948 0.635 CB 1.619 97 residues pruned to eliminate duplicates Z: 40 43.501 2.183 0.952 0.719 0.897 0.769 CB 1.494 40 residues pruned to eliminate duplicates Z: 77 61.742 2.283 0.948 0.588 0.934 0.566 CB 1.566 77 residues pruned to eliminate duplicates Z: 109 73.158 2.257 0.842 0.607 0.944 0.648 CB 1.619 109 residues pruned to eliminate duplicates Z: 134 69.378 2.180 0.811 0.581 0.917 0.662 CB 1.536 134 residues pruned to eliminate duplicates Z: 89 65.597 2.287 0.890 0.572 0.920 0.659 CB 1.639 89 residues pruned to eliminate duplicates Z: 146 78.283 2.197 0.802 0.622 0.945 0.655 CB 1.549 146 residues pruned to eliminate duplicates Z: 115 57.826 2.136 0.729 0.558 0.912 0.667 CB 1.520 115 residues pruned to eliminate duplicates Z: 77 54.785 2.224 0.812 0.531 0.921 0.684 CB 1.641 77 residues pruned to eliminate duplicates Z: 82 54.291 2.211 0.829 0.502 0.914 0.568 CA 1.629 82 residues pruned to eliminate duplicates Z: 109 68.987 2.230 0.885 0.590 0.917 0.611 CB 1.581 109 residues pruned to eliminate duplicates Z: 109 72.927 2.254 0.888 0.603 0.935 0.713 CB 1.599 109 residues pruned to eliminate duplicates Z: 76 55.974 2.231 0.823 0.536 0.920 0.573 CB 1.667 76 residues pruned to eliminate duplicates Z: 66 63.902 2.304 0.991 0.640 0.954 0.677 CB 1.590 66 residues pruned to eliminate duplicates Z: 104 70.680 2.185 0.924 0.589 0.942 0.621 CB 1.614 104 residues pruned to eliminate duplicates Z: 55 47.828 2.284 0.814 0.590 0.907 0.685 CB 1.588 55 residues pruned to eliminate duplicates Z: 110 78.292 2.252 1.004 0.597 0.954 0.651 CB 1.587 110 residues pruned to eliminate duplicates Z: 108 77.925 2.253 0.921 0.610 0.953 0.645 CB 1.644 108 residues pruned to eliminate duplicates Z: 26 31.638 2.344 0.609 0.528 0.920 0.480 CA 1.773 26 residues pruned to eliminate duplicates Z: 111 72.304 2.236 0.886 0.584 0.945 0.600 CB 1.595 111 residues pruned to eliminate duplicates Z: 26 28.945 2.287 0.715 0.551 0.880 0.560 CB 1.596 26 residues pruned to eliminate duplicates Z: 108 72.776 2.268 0.836 0.609 0.935 0.692 CB 1.631 108 residues pruned to eliminate duplicates Z: 77 55.510 2.198 0.835 0.523 0.961 0.618 CB 1.607 77 residues pruned to eliminate duplicates Z: 38 31.174 2.158 0.708 0.504 0.865 0.703 CB 1.601 38 residues pruned to eliminate duplicates Z: 67 60.212 2.269 0.945 0.615 0.939 0.636 CB 1.604 67 residues pruned to eliminate duplicates Z: 27 28.856 2.232 0.635 0.554 0.923 0.615 CB 1.595 27 residues pruned to eliminate duplicates Z: 76 54.079 2.225 0.830 0.519 0.933 0.627 CB 1.612 76 residues pruned to eliminate duplicates Z: 76 56.159 2.242 0.840 0.529 0.933 0.667 CB 1.636 76 residues pruned to eliminate duplicates Z: 76 58.607 2.211 0.856 0.535 0.973 0.667 CB 1.636 76 residues pruned to eliminate duplicates Z: 81 52.465 2.142 0.809 0.510 0.950 0.637 CB 1.578 81 residues pruned to eliminate duplicates Z: 108 71.666 2.245 0.925 0.602 0.916 0.636 CB 1.589 108 residues pruned to eliminate duplicates Z: 91 67.155 2.304 0.922 0.553 0.922 0.722 CB 1.646 91 residues pruned to eliminate duplicates Z: 97 60.192 2.213 0.890 0.533 0.906 0.521 CB 1.570 97 residues pruned to eliminate duplicates Z: 31 26.277 2.195 0.581 0.457 0.933 0.433 CB 1.548 31 residues pruned to eliminate duplicates Z: 110 71.377 2.238 0.875 0.599 0.927 0.679 CB 1.600 110 residues pruned to eliminate duplicates Z: 77 49.149 2.182 0.744 0.495 0.908 0.618 CB 1.641 77 residues pruned to eliminate duplicates Z: 95 58.221 2.203 0.930 0.529 0.894 0.574 CB 1.535 95 residues pruned to eliminate duplicates Z: 109 72.371 2.226 0.948 0.600 0.926 0.491 CB 1.576 109 residues pruned to eliminate duplicates Z: 109 72.121 2.224 0.898 0.589 0.954 0.648 CB 1.583 109 residues pruned to eliminate duplicates Z: 19 17.841 2.102 0.797 0.398 0.889 0.444 CB 1.394 19 residues pruned to eliminate duplicates Z: 33 26.779 2.198 0.620 0.466 0.875 0.500 CB 1.573 33 residues pruned to eliminate duplicates Z: 30 29.142 2.206 0.981 0.406 0.897 0.517 CA 1.524 30 residues pruned to eliminate duplicates Z: 48 32.627 2.093 0.756 0.470 0.872 0.617 CA 1.529 48 residues pruned to eliminate duplicates Z: 53 37.655 2.037 0.830 0.480 0.942 0.519 CB 1.517 53 residues pruned to eliminate duplicates Z: 110 70.972 2.222 0.903 0.602 0.927 0.578 CB 1.575 110 residues pruned to eliminate duplicates Z: 78 54.735 2.181 0.794 0.527 0.948 0.688 CA 1.638 78 residues pruned to eliminate duplicates Z: 48 43.822 2.204 0.822 0.537 0.936 0.617 CB 1.640 48 residues pruned to eliminate duplicates Z: 42 37.806 2.096 0.943 0.533 0.878 0.561 CB 1.598 42 residues pruned to eliminate duplicates Z: 76 54.346 2.206 0.832 0.535 0.920 0.627 CB 1.630 76 residues pruned to eliminate duplicates Z: 49 41.023 2.103 0.802 0.520 1.000 0.667 CA 1.533 49 residues pruned to eliminate duplicates Z: 110 78.617 2.248 0.957 0.609 0.954 0.670 CB 1.618 110 residues pruned to eliminate duplicates Z: 76 58.904 2.235 0.823 0.529 0.973 0.653 CB 1.666 76 residues pruned to eliminate duplicates Z: 89 56.885 2.160 0.819 0.543 0.943 0.670 CB 1.569 89 residues pruned to eliminate duplicates Z: 122 77.628 2.220 0.897 0.615 0.959 0.702 CB 1.568 123 residues pruned to eliminate duplicates Z: 6 4.963 1.874 0.791 0.419 0.800 0.200 CB 0.899 6 residues pruned to eliminate duplicates Z: 86 46.940 2.086 0.613 0.576 0.941 0.647 CB 1.495 86 residues pruned to eliminate duplicates Z: 27 26.008 1.980 0.709 0.595 0.962 0.692 CA 1.432 27 residues pruned to eliminate duplicates Z: 47 34.938 2.103 0.769 0.509 0.891 0.630 CB 1.540 47 residues pruned to eliminate duplicates Z: 147 80.632 2.186 0.878 0.625 0.945 0.664 CB 1.529 147 residues pruned to eliminate duplicates Z: 40 26.311 1.940 0.575 0.567 0.923 0.641 CB 1.400 40 residues pruned to eliminate duplicates Z: 52 32.381 1.977 0.857 0.464 0.843 0.569 CB 1.520 52 residues pruned to eliminate duplicates Z: 47 37.255 2.104 0.861 0.514 0.891 0.565 CB 1.553 47 residues pruned to eliminate duplicates Z: 49 42.967 2.126 0.913 0.552 0.958 0.667 CB 1.512 49 residues pruned to eliminate duplicates Z: 101 61.892 2.215 0.826 0.541 0.930 0.630 CB 1.582 101 residues pruned to eliminate duplicates Z: 61 40.066 2.004 0.655 0.606 0.983 0.667 CB 1.433 61 residues pruned to eliminate duplicates Z: 24 34.752 2.083 0.862 0.700 1.000 0.870 CB 1.556 24 residues pruned to eliminate duplicates Z: 48 44.175 2.140 0.958 0.549 0.957 0.702 CB 1.531 48 residues pruned to eliminate duplicates Z: 108 77.440 2.257 0.931 0.605 0.953 0.617 CB 1.631 108 residues pruned to eliminate duplicates Z: 109 74.104 2.252 0.929 0.588 0.935 0.694 CB 1.613 109 residues pruned to eliminate duplicates Z: 27 30.893 1.908 0.923 0.643 0.962 0.769 CB 1.502 27 residues pruned to eliminate duplicates Z: 24 29.090 2.010 0.887 0.641 0.957 0.739 CA 1.465 24 residues pruned to eliminate duplicates Z: 46 45.100 2.205 0.814 0.567 0.978 0.667 CA 1.611 46 residues pruned to eliminate duplicates Z: 25 28.243 1.960 0.749 0.632 1.000 0.750 CB 1.486 25 residues pruned to eliminate duplicates Z: 24 26.272 1.991 0.773 0.625 0.913 0.652 CB 1.510 24 residues pruned to eliminate duplicates Z: 73 59.905 2.165 1.006 0.630 0.931 0.667 CB 1.546 73 residues pruned to eliminate duplicates Z: 137 70.214 2.159 0.799 0.597 0.956 0.691 CB 1.478 137 residues pruned to eliminate duplicates Z: 63 47.013 2.015 0.703 0.698 1.000 0.774 CB 1.452 63 residues pruned to eliminate duplicates Z: 78 48.728 2.036 0.753 0.630 0.961 0.727 CB 1.433 78 residues pruned to eliminate duplicates Z: 39 28.628 1.974 0.536 0.682 0.947 0.711 CB 1.367 39 residues pruned to eliminate duplicates Z: 65 40.191 1.971 0.601 0.639 0.969 0.641 CA 1.443 65 residues pruned to eliminate duplicates Z: 39 31.261 1.967 0.573 0.703 0.974 0.763 CB 1.399 39 residues pruned to eliminate duplicates Z: 88 47.916 2.062 0.629 0.596 0.954 0.690 CB 1.463 88 residues pruned to eliminate duplicates Z: 81 51.397 2.070 0.713 0.609 0.975 0.675 CB 1.499 81 residues pruned to eliminate duplicates Z: 39 29.634 1.987 0.501 0.688 0.947 0.658 CB 1.432 39 residues pruned to eliminate duplicates Z: 38 28.772 2.018 0.428 0.685 0.973 0.757 CB 1.424 38 residues pruned to eliminate duplicates Z: 38 34.416 2.017 0.629 0.712 1.000 0.730 CB 1.421 38 residues pruned to eliminate duplicates Z: 37 33.056 2.051 0.649 0.707 0.944 0.750 CB 1.429 37 residues pruned to eliminate duplicates Z: 39 33.158 1.979 0.619 0.719 0.947 0.605 CB 1.454 39 residues pruned to eliminate duplicates Z: 32 31.968 2.030 0.620 0.742 1.000 0.677 CB 1.405 32 residues pruned to eliminate duplicates Z: 40 33.632 1.948 0.682 0.669 1.000 0.744 CB 1.406 40 residues pruned to eliminate duplicates Z: 40 32.767 1.942 0.668 0.690 1.000 0.615 CB 1.361 40 residues pruned to eliminate duplicates Z: 113 65.173 2.127 0.874 0.607 0.955 0.562 CB 1.461 113 residues pruned to eliminate duplicates Z: 19 26.135 1.972 0.732 0.927 0.944 0.778 CB 1.338 19 residues pruned to eliminate duplicates Z: 35 31.704 2.024 0.651 0.682 0.971 0.529 CB 1.418 35 residues pruned to eliminate duplicates Z: 37 35.730 2.055 0.665 0.704 1.000 0.750 CB 1.445 36 residues pruned to eliminate duplicates Z: 19 25.453 2.034 0.635 0.927 0.944 0.722 CB 1.339 19 residues pruned to eliminate duplicates Z: 39 27.076 1.940 0.529 0.721 0.921 0.789 CB 1.316 39 residues pruned to eliminate duplicates Z: 64 40.317 1.975 0.634 0.647 0.984 0.730 CB 1.394 64 residues pruned to eliminate duplicates Z: 38 32.495 2.029 0.579 0.699 0.973 0.622 CB 1.429 38 residues pruned to eliminate duplicates Z: 40 29.426 1.907 0.609 0.696 0.949 0.692 CB 1.353 40 residues pruned to eliminate duplicates Z: 29 21.434 1.884 0.451 0.685 0.964 0.821 CB 1.296 29 residues pruned to eliminate duplicates Z: 23 21.316 2.066 0.578 0.521 0.955 0.455 CB 1.430 23 residues pruned to eliminate duplicates Z: 37 32.460 2.014 0.630 0.712 0.972 0.611 CB 1.398 37 residues pruned to eliminate duplicates Z: 36 35.343 2.067 0.680 0.728 1.000 0.657 CB 1.400 36 residues pruned to eliminate duplicates Z: 66 42.951 1.996 0.769 0.650 0.954 0.738 CB 1.375 66 residues pruned to eliminate duplicates Z: 37 31.035 2.047 0.442 0.721 1.000 0.722 CB 1.435 37 residues pruned to eliminate duplicates Z: 38 31.245 2.022 0.522 0.686 0.973 0.784 CB 1.446 38 residues pruned to eliminate duplicates Z: 21 22.318 2.108 0.522 0.526 0.950 0.650 CB 1.596 21 residues pruned to eliminate duplicates Z: 15 9.773 1.856 0.317 0.424 0.786 0.429 CB 1.472 15 residues pruned to eliminate duplicates Z: 24 20.914 1.968 0.522 0.491 1.000 0.652 CB 1.469 21 residues pruned to eliminate duplicates Z: 8 4.455 1.343 0.383 0.568 1.000 0.857 O 0.849 8 residues pruned to eliminate duplicates Z: 108 68.397 2.274 0.743 0.594 0.925 0.654 CB 1.647 108 residues pruned to eliminate duplicates Z: 110 72.134 2.264 0.851 0.583 0.927 0.633 CB 1.643 110 residues pruned to eliminate duplicates Z: 109 69.665 2.268 0.798 0.593 0.917 0.685 CA 1.641 109 residues pruned to eliminate duplicates Z: 67 64.048 2.265 1.002 0.650 0.955 0.712 CB 1.583 66 residues pruned to eliminate duplicates Z: 11 30.044 2.063 1.369 0.914 1.000 0.700 CB 1.374 11 residues pruned to eliminate duplicates Z: 86 71.852 2.299 0.960 0.597 0.965 0.635 CB 1.634 86 residues pruned to eliminate duplicates Z: 68 58.392 2.233 0.921 0.635 0.940 0.627 CB 1.559 68 residues pruned to eliminate duplicates Z: 10 27.594 2.281 1.243 0.883 0.889 0.667 CB 1.463 10 residues pruned to eliminate duplicates Z: 109 70.661 2.260 0.826 0.612 0.898 0.722 CB 1.650 109 residues pruned to eliminate duplicates Z: 109 74.355 2.269 0.865 0.610 0.926 0.593 CA 1.645 109 residues pruned to eliminate duplicates Z: 34 54.983 2.324 1.187 0.780 0.939 0.758 CB 1.567 34 residues pruned to eliminate duplicates Z: 109 73.425 2.262 0.884 0.609 0.917 0.685 CB 1.630 109 residues pruned to eliminate duplicates Z: 21 33.693 2.283 0.731 0.801 0.950 0.750 CA 1.542 21 residues pruned to eliminate duplicates Z: 108 71.169 2.258 0.829 0.593 0.944 0.664 CA 1.614 108 residues pruned to eliminate duplicates Z: 109 74.116 2.264 0.846 0.596 0.944 0.667 CA 1.649 110 residues pruned to eliminate duplicates Z: 19 33.969 2.284 0.676 0.913 1.000 0.833 CA 1.480 19 residues pruned to eliminate duplicates Z: 109 77.136 2.270 0.936 0.614 0.926 0.676 CB 1.637 109 residues pruned to eliminate duplicates Z: 24 38.371 2.296 1.013 0.735 0.913 0.696 CB 1.535 24 residues pruned to eliminate duplicates Z: 75 64.321 2.291 0.947 0.607 0.932 0.703 CB 1.625 75 residues pruned to eliminate duplicates Z: 20 38.008 2.256 1.006 0.919 0.947 0.789 CB 1.433 20 residues pruned to eliminate duplicates Z: 39 47.218 2.264 0.990 0.721 0.895 0.605 CB 1.557 39 residues pruned to eliminate duplicates Z: 109 73.277 2.265 0.864 0.611 0.917 0.676 CB 1.640 109 residues pruned to eliminate duplicates Z: 38 50.747 2.316 0.979 0.717 0.946 0.757 CA 1.581 38 residues pruned to eliminate duplicates Z: 107 73.696 2.271 0.884 0.598 0.943 0.679 CB 1.615 107 residues pruned to eliminate duplicates Z: 66 60.894 2.278 0.973 0.639 0.938 0.723 CB 1.572 65 residues pruned to eliminate duplicates Z: 19 39.856 2.304 1.087 0.898 0.944 0.556 CA 1.480 19 residues pruned to eliminate duplicates Z: 109 79.606 2.276 0.991 0.618 0.926 0.648 CB 1.632 109 residues pruned to eliminate duplicates Z: 147 84.830 2.208 0.869 0.632 0.938 0.623 CB 1.602 147 residues pruned to eliminate duplicates Z: 18 56.490 2.452 1.299 0.948 1.000 0.471 CA 1.679 18 residues pruned to eliminate duplicates Z: 103 73.413 2.263 0.919 0.610 0.922 0.569 CB 1.636 103 residues pruned to eliminate duplicates Z: 66 68.534 2.285 1.091 0.680 0.938 0.662 CB 1.606 66 residues pruned to eliminate duplicates Z: 108 80.224 2.281 0.930 0.616 0.944 0.561 CB 1.672 108 residues pruned to eliminate duplicates Z: 6 3.017 1.600 0.343 0.444 0.600 0.400 CB 1.109 6 residues pruned to eliminate duplicates Z: 53 41.926 2.228 0.843 0.482 0.942 0.577 CB 1.531 53 residues pruned to eliminate duplicates Z: 107 76.677 2.299 0.889 0.601 0.934 0.623 CB 1.667 107 residues pruned to eliminate duplicates Z: 109 75.585 2.264 0.931 0.611 0.917 0.713 CB 1.634 109 residues pruned to eliminate duplicates Z: 75 58.458 2.249 0.824 0.553 0.932 0.635 CB 1.687 75 residues pruned to eliminate duplicates Z: 34 33.971 2.249 0.853 0.487 0.939 0.485 CB 1.530 34 residues pruned to eliminate duplicates Z: 92 64.983 2.257 0.947 0.559 0.912 0.615 CA 1.606 92 residues pruned to eliminate duplicates Z: 74 67.738 2.304 1.074 0.622 0.918 0.493 CB 1.611 74 residues pruned to eliminate duplicates Z: 7 6.702 1.775 1.079 0.324 0.833 0.500 CA 1.080 7 residues pruned to eliminate duplicates Z: 46 38.898 2.216 0.750 0.503 0.889 0.533 CB 1.677 46 residues pruned to eliminate duplicates Z: 31 37.478 2.190 0.878 0.561 0.967 0.633 CA 1.623 31 residues pruned to eliminate duplicates Z: 46 37.617 2.242 0.736 0.462 0.933 0.578 CB 1.604 46 residues pruned to eliminate duplicates Z: 112 62.624 2.183 0.709 0.559 0.946 0.595 CB 1.590 112 residues pruned to eliminate duplicates Z: 97 72.575 2.282 0.853 0.593 0.958 0.604 CB 1.673 97 residues pruned to eliminate duplicates Z: 76 53.825 2.252 0.731 0.528 0.933 0.720 CB 1.662 76 residues pruned to eliminate duplicates Z: 76 55.547 2.247 0.793 0.520 0.933 0.560 CB 1.671 76 residues pruned to eliminate duplicates Z: 34 33.753 2.236 0.866 0.497 0.909 0.606 CB 1.554 34 residues pruned to eliminate duplicates Z: 108 80.522 2.291 0.949 0.601 0.953 0.607 CB 1.662 108 residues pruned to eliminate duplicates Z: 96 73.234 2.296 0.872 0.591 0.947 0.653 CB 1.691 96 residues pruned to eliminate duplicates Z: 27 22.150 2.125 0.734 0.445 0.885 0.538 CA 1.409 27 residues pruned to eliminate duplicates Z: 23 19.091 2.134 0.596 0.332 0.909 0.364 CB 1.580 23 residues pruned to eliminate duplicates Z: 108 76.847 2.257 0.918 0.605 0.944 0.626 CB 1.645 108 residues pruned to eliminate duplicates Z: 63 59.083 2.291 0.979 0.581 0.935 0.581 CB 1.637 63 residues pruned to eliminate duplicates Z: 27 35.343 2.290 0.798 0.551 0.923 0.538 CA 1.735 27 residues pruned to eliminate duplicates Z: 23 24.876 2.135 0.796 0.473 0.909 0.455 CA 1.563 23 residues pruned to eliminate duplicates Z: 77 63.354 2.256 0.955 0.597 0.947 0.618 CB 1.585 83 residues pruned to eliminate duplicates Z: 109 74.557 2.270 0.884 0.597 0.926 0.593 CB 1.652 109 residues pruned to eliminate duplicates Z: 90 63.577 2.237 0.937 0.577 0.921 0.607 CB 1.567 90 residues pruned to eliminate duplicates Z: 27 29.579 2.240 0.705 0.549 0.923 0.654 CA 1.569 27 residues pruned to eliminate duplicates Z: 67 52.366 2.229 0.867 0.551 0.924 0.621 CA 1.595 67 residues pruned to eliminate duplicates Z: 79 48.076 2.218 0.715 0.479 0.897 0.654 CB 1.629 79 residues pruned to eliminate duplicates Z: 49 37.369 2.177 0.732 0.514 0.875 0.604 CA 1.612 49 residues pruned to eliminate duplicates Z: 108 76.658 2.284 0.891 0.612 0.935 0.701 CB 1.651 108 residues pruned to eliminate duplicates Z: 46 38.702 2.232 0.815 0.511 0.867 0.511 CB 1.626 46 residues pruned to eliminate duplicates Z: 21 9.549 1.936 0.587 0.359 0.650 0.550 CB 1.245 31 residues pruned to eliminate duplicates Z: 76 57.028 2.264 0.791 0.539 0.933 0.613 CA 1.675 76 residues pruned to eliminate duplicates Z: 109 75.463 2.264 0.924 0.618 0.917 0.630 CB 1.626 109 residues pruned to eliminate duplicates Z: 46 39.633 2.235 0.667 0.526 0.911 0.667 CA 1.696 46 residues pruned to eliminate duplicates Z: 76 51.267 2.234 0.758 0.487 0.920 0.573 CB 1.660 76 residues pruned to eliminate duplicates Z: 49 39.552 2.182 0.744 0.506 0.917 0.542 CA 1.627 49 residues pruned to eliminate duplicates Z: 38 34.921 2.152 0.718 0.560 0.919 0.676 CA 1.594 38 residues pruned to eliminate duplicates Z: 35 39.091 2.187 0.857 0.571 0.971 0.647 CA 1.589 35 residues pruned to eliminate duplicates Z: 36 40.394 2.227 0.867 0.578 0.914 0.629 CA 1.665 36 residues pruned to eliminate duplicates Z: 48 34.895 2.204 0.608 0.489 0.872 0.511 CA 1.665 48 residues pruned to eliminate duplicates Z: 39 36.338 2.155 0.912 0.562 0.868 0.658 CA 1.550 39 residues pruned to eliminate duplicates Z: 32 22.801 2.160 0.722 0.346 0.839 0.516 CA 1.551 32 residues pruned to eliminate duplicates Z: 77 47.960 2.210 0.743 0.475 0.908 0.579 CB 1.612 77 residues pruned to eliminate duplicates Z: 35 37.068 2.140 0.810 0.593 0.971 0.706 CA 1.547 35 residues pruned to eliminate duplicates Z: 39 33.643 2.172 0.789 0.522 0.895 0.500 CB 1.536 39 residues pruned to eliminate duplicates Z: 37 41.410 2.224 0.868 0.584 0.917 0.667 CB 1.671 37 residues pruned to eliminate duplicates Z: 109 77.643 2.265 0.969 0.600 0.944 0.602 CB 1.612 109 residues pruned to eliminate duplicates Z: 23 35.186 2.194 0.722 0.678 1.000 0.818 CB 1.685 23 residues pruned to eliminate duplicates Z: 23 34.586 2.180 0.664 0.690 1.000 0.682 CA 1.709 23 residues pruned to eliminate duplicates Z: 25 32.926 2.076 0.779 0.635 1.000 0.708 CB 1.603 25 residues pruned to eliminate duplicates Z: 49 37.816 2.162 0.705 0.487 0.896 0.625 CB 1.674 49 residues pruned to eliminate duplicates Z: 37 41.102 2.208 0.834 0.584 0.944 0.667 CB 1.653 37 residues pruned to eliminate duplicates Z: 24 34.810 2.143 0.733 0.667 1.000 0.739 CA 1.675 24 residues pruned to eliminate duplicates Z: 76 54.006 2.246 0.783 0.531 0.920 0.667 CA 1.642 76 residues pruned to eliminate duplicates Z: 38 33.468 2.156 0.750 0.555 0.865 0.622 CA 1.598 38 residues pruned to eliminate duplicates Z: 37 40.354 2.208 0.828 0.581 0.917 0.639 CA 1.682 37 residues pruned to eliminate duplicates Z: 39 41.113 2.145 0.842 0.579 0.947 0.684 CA 1.652 39 residues pruned to eliminate duplicates Z: 50 31.960 2.137 0.609 0.494 0.898 0.612 CB 1.487 50 residues pruned to eliminate duplicates Z: 24 32.900 2.120 0.780 0.648 0.957 0.739 CA 1.656 24 residues pruned to eliminate duplicates Z: 50 39.622 2.133 0.893 0.502 0.918 0.673 CB 1.523 50 residues pruned to eliminate duplicates Z: 39 29.893 2.017 0.710 0.499 0.921 0.711 CA 1.528 39 residues pruned to eliminate duplicates Z: 48 40.209 2.193 0.749 0.516 0.957 0.681 CA 1.571 48 residues pruned to eliminate duplicates Z: 24 32.341 2.125 0.744 0.640 0.957 0.739 CA 1.669 24 residues pruned to eliminate duplicates Z: 38 42.125 2.201 0.921 0.554 0.919 0.622 CA 1.691 38 residues pruned to eliminate duplicates Z: 37 38.044 2.157 0.783 0.555 0.944 0.667 CB 1.654 37 residues pruned to eliminate duplicates Z: 37 39.740 2.220 0.882 0.577 0.889 0.583 CA 1.656 37 residues pruned to eliminate duplicates Z: 74 50.364 2.075 0.736 0.636 0.973 0.767 CB 1.481 74 residues pruned to eliminate duplicates Z: 26 31.475 2.045 0.720 0.656 1.000 0.800 CA 1.548 26 residues pruned to eliminate duplicates Z: 60 44.685 2.044 0.678 0.664 0.966 0.712 CA 1.508 60 residues pruned to eliminate duplicates Z: 77 45.805 2.055 0.719 0.569 0.947 0.671 CB 1.469 77 residues pruned to eliminate duplicates Z: 62 45.080 2.065 0.701 0.636 0.951 0.721 CB 1.522 62 residues pruned to eliminate duplicates Z: 63 48.859 2.049 0.760 0.669 0.984 0.758 CB 1.496 63 residues pruned to eliminate duplicates Z: 22 23.154 1.856 0.643 0.881 1.000 0.762 CA 1.199 22 residues pruned to eliminate duplicates Z: 38 31.432 2.045 0.520 0.718 0.946 0.811 CA 1.443 38 residues pruned to eliminate duplicates Z: 35 30.173 2.074 0.567 0.710 0.941 0.676 CA 1.398 35 residues pruned to eliminate duplicates Z: 39 32.098 2.014 0.592 0.687 0.974 0.632 CA 1.405 39 residues pruned to eliminate duplicates Z: 36 35.709 2.086 0.681 0.729 0.971 0.743 CB 1.442 36 residues pruned to eliminate duplicates Z: 37 33.819 2.085 0.575 0.700 1.000 0.722 CB 1.430 37 residues pruned to eliminate duplicates Z: 37 34.372 2.084 0.656 0.709 0.944 0.722 CA 1.454 37 residues pruned to eliminate duplicates Z: 37 33.495 2.088 0.569 0.724 0.944 0.694 CB 1.474 37 residues pruned to eliminate duplicates Z: 38 34.323 2.032 0.582 0.704 1.000 0.703 CA 1.457 38 residues pruned to eliminate duplicates Z: 19 23.085 2.031 0.531 0.909 1.000 0.833 CA 1.242 19 residues pruned to eliminate duplicates Z: 37 36.313 2.080 0.833 0.715 0.917 0.722 CB 1.424 37 residues pruned to eliminate duplicates Z: 38 36.126 2.042 0.711 0.711 0.973 0.541 CB 1.444 37 residues pruned to eliminate duplicates Z: 19 27.547 1.985 0.870 0.916 1.000 0.889 CA 1.235 19 residues pruned to eliminate duplicates Z: 37 36.868 2.074 0.721 0.722 0.972 0.722 CB 1.449 38 residues pruned to eliminate duplicates Z: 18 27.943 2.057 0.743 0.931 1.000 0.706 CA 1.321 18 residues pruned to eliminate duplicates Z: 37 34.960 2.059 0.710 0.739 0.972 0.806 CB 1.374 37 residues pruned to eliminate duplicates Z: 37 38.464 2.084 0.821 0.712 0.972 0.667 CB 1.434 37 residues pruned to eliminate duplicates Z: 37 37.741 2.037 0.876 0.702 0.972 0.583 CB 1.409 37 residues pruned to eliminate duplicates Z: 38 38.247 2.052 0.879 0.685 0.946 0.649 CB 1.454 38 residues pruned to eliminate duplicates Z: 38 36.470 2.039 0.822 0.711 0.946 0.676 CB 1.409 38 residues pruned to eliminate duplicates Z: 37 39.378 2.093 0.806 0.707 1.000 0.806 CB 1.439 37 residues pruned to eliminate duplicates Z: 7 14.239 2.034 0.728 0.710 1.000 0.833 CA 1.367 7 residues pruned to eliminate duplicates Z: 35 38.969 2.093 0.879 0.721 1.000 0.588 CB 1.392 35 residues pruned to eliminate duplicates Z: 35 37.298 2.088 0.816 0.718 1.000 0.647 CB 1.386 35 residues pruned to eliminate duplicates Z: 35 38.814 2.092 0.829 0.753 1.000 0.647 CB 1.389 35 residues pruned to eliminate duplicates Z: 37 37.686 2.075 0.701 0.736 1.000 0.694 CB 1.440 37 residues pruned to eliminate duplicates Z: 32 32.580 2.062 0.686 0.722 0.968 0.774 CA 1.423 32 residues pruned to eliminate duplicates Z: 32 34.917 2.075 0.740 0.705 0.968 0.677 CA 1.489 32 residues pruned to eliminate duplicates Z: 33 35.291 2.053 0.843 0.674 0.969 0.562 CA 1.450 33 residues pruned to eliminate duplicates Z: 21 20.889 2.066 0.516 0.522 1.000 0.600 CB 1.459 21 residues pruned to eliminate duplicates Z: 38 33.692 2.037 0.664 0.719 0.973 0.703 CB 1.378 38 residues pruned to eliminate duplicates Z: 10 13.438 2.006 0.628 0.491 1.000 0.667 CB 1.384 10 residues pruned to eliminate duplicates 297 residues left after pruning, divided into chains as follows: A: 150 B: 147 CC for partial structure against native data = 50.23 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.511, Connect. = 0.711 for dens.mod. cycle 1 = 0.300, Contrast = 0.592, Connect. = 0.744 for dens.mod. cycle 2 = 0.300, Contrast = 0.703, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.715, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.727, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.730, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.735, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.737, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.739, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.739, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1815 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 417 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 40.608 2.504 0.925 0.912 1.000 0.600 CB 1.886 B: 18 45.967 2.426 0.937 0.942 1.000 0.765 CB 1.646 C: 11 26.650 2.307 0.975 0.900 0.900 0.700 CA 1.467 D: 11 36.721 2.359 1.430 0.903 0.900 0.700 CA 1.604 11 residues pruned to eliminate duplicates E: 12 32.567 2.381 1.014 0.875 0.909 0.545 CA 1.638 11 residues pruned to eliminate duplicates F: 12 34.467 2.399 0.926 0.888 1.000 0.818 CA 1.620 12 residues pruned to eliminate duplicates G: 18 36.850 2.385 0.608 0.946 1.000 0.941 CA 1.611 18 residues pruned to eliminate duplicates H: 19 35.187 2.293 0.704 0.919 1.000 0.667 CB 1.496 19 residues pruned to eliminate duplicates I: 11 26.815 2.315 0.640 0.901 1.000 0.900 CA 1.594 11 residues pruned to eliminate duplicates J: 43 39.351 2.279 0.721 0.492 0.929 0.619 CB 1.681 12 residues pruned to eliminate duplicates K: 78 51.461 2.208 0.773 0.511 0.935 0.610 CB 1.586 44 residues pruned to eliminate duplicates L: 20 36.210 2.235 0.843 0.907 1.000 0.842 CA 1.433 M: 19 49.075 2.324 1.304 0.898 1.000 0.722 CA 1.546 20 residues pruned to eliminate duplicates N: 20 36.474 2.243 0.866 0.925 0.947 0.684 CB 1.480 20 residues pruned to eliminate duplicates O: 12 27.848 2.358 0.723 0.906 1.000 0.545 CB 1.469 P: 20 39.564 2.223 1.245 0.950 0.947 0.842 CA 1.324 20 residues pruned to eliminate duplicates Q: 12 30.228 2.388 0.668 0.911 1.000 0.545 CA 1.621 12 residues pruned to eliminate duplicates R: 37 36.265 2.187 0.674 0.531 0.944 0.694 CA 1.695 S: 11 36.875 2.370 1.283 0.906 0.900 0.800 CA 1.703 11 residues pruned to eliminate duplicates T: 29 32.916 2.258 0.838 0.562 0.893 0.464 CB 1.580 12 residues pruned to eliminate duplicates U: 12 27.872 2.308 0.556 0.911 1.000 0.636 CB 1.658 12 residues pruned to eliminate duplicates V: 19 38.360 2.373 0.632 0.946 1.000 0.889 CB 1.614 19 residues pruned to eliminate duplicates W: 19 35.694 2.282 0.862 0.901 0.944 0.889 CA 1.497 19 residues pruned to eliminate duplicates X: 19 42.988 2.277 1.034 0.945 1.000 0.611 CB 1.514 19 residues pruned to eliminate duplicates Y: 11 39.580 2.386 1.406 0.908 0.900 0.700 CA 1.720 11 residues pruned to eliminate duplicates Z: 19 28.348 1.970 0.875 0.918 1.000 0.833 CA 1.276 Z: 12 22.196 2.178 0.893 0.835 0.909 0.818 CA 1.337 12 residues pruned to eliminate duplicates Z: 46 41.377 2.202 0.743 0.524 0.933 0.711 CA 1.681 37 residues pruned to eliminate duplicates Z: 12 24.395 2.338 0.567 0.899 1.000 0.818 CA 1.435 12 residues pruned to eliminate duplicates Z: 11 35.081 2.448 0.909 0.923 1.000 0.700 CB 1.669 11 residues pruned to eliminate duplicates Z: 54 38.382 2.117 0.794 0.471 0.925 0.547 CB 1.547 54 residues pruned to eliminate duplicates Z: 19 12.889 2.021 0.719 0.376 0.722 0.444 CA 1.382 19 residues pruned to eliminate duplicates Z: 10 29.704 2.381 1.022 0.859 0.889 0.778 CA 1.702 10 residues pruned to eliminate duplicates Z: 13 28.353 2.259 0.805 0.894 1.000 0.667 CB 1.440 13 residues pruned to eliminate duplicates Z: 20 27.423 1.938 0.711 0.912 1.000 0.684 CB 1.343 Z: 19 46.607 2.299 1.280 0.877 0.944 0.500 CB 1.612 19 residues pruned to eliminate duplicates Z: 114 58.198 2.158 0.657 0.559 0.929 0.646 CB 1.556 97 residues pruned to eliminate duplicates Z: 107 62.089 2.242 0.780 0.574 0.896 0.557 CB 1.571 94 residues pruned to eliminate duplicates Z: 14 20.173 1.883 0.526 0.877 1.000 0.846 CA 1.414 14 residues pruned to eliminate duplicates Z: 12 31.098 2.384 0.956 0.878 0.909 0.636 CA 1.605 12 residues pruned to eliminate duplicates Z: 24 34.201 2.119 0.749 0.693 1.000 0.783 CB 1.613 24 residues pruned to eliminate duplicates Z: 75 64.071 2.297 0.916 0.614 0.946 0.662 CB 1.605 71 residues pruned to eliminate duplicates Z: 19 45.952 2.290 1.087 0.926 1.000 0.722 CB 1.589 19 residues pruned to eliminate duplicates Z: 19 41.857 2.255 0.996 0.944 1.000 0.889 CB 1.518 19 residues pruned to eliminate duplicates Z: 22 18.480 2.038 0.962 0.384 0.762 0.524 CA 1.498 22 residues pruned to eliminate duplicates Z: 17 18.167 2.195 0.663 0.390 0.875 0.562 CB 1.597 17 residues pruned to eliminate duplicates Z: 10 29.388 2.500 0.627 0.918 0.889 0.667 CA 1.910 10 residues pruned to eliminate duplicates Z: 12 30.148 2.366 0.746 0.900 1.000 0.727 CA 1.572 12 residues pruned to eliminate duplicates Z: 13 29.246 2.280 0.692 0.884 1.000 0.750 CA 1.581 13 residues pruned to eliminate duplicates Z: 19 51.603 2.312 1.219 0.930 1.000 0.667 CB 1.657 19 residues pruned to eliminate duplicates Z: 11 30.146 2.243 1.052 0.914 1.000 0.600 CA 1.465 11 residues pruned to eliminate duplicates Z: 18 32.884 2.061 0.969 0.928 1.000 0.588 CA 1.376 20 residues pruned to eliminate duplicates Z: 11 32.367 2.176 1.220 0.892 1.000 0.800 CA 1.522 11 residues pruned to eliminate duplicates Z: 20 33.327 2.207 0.904 0.931 0.947 0.579 CA 1.342 20 residues pruned to eliminate duplicates Z: 18 27.952 2.016 0.718 0.951 1.000 0.765 CB 1.350 18 residues pruned to eliminate duplicates Z: 11 30.068 2.195 1.153 0.918 1.000 0.900 CA 1.419 11 residues pruned to eliminate duplicates Z: 21 13.303 1.886 0.557 0.404 0.850 0.500 CA 1.319 21 residues pruned to eliminate duplicates Z: 18 43.168 2.396 1.079 0.943 0.941 0.824 CA 1.548 18 residues pruned to eliminate duplicates Z: 22 32.839 2.133 0.795 0.931 0.952 0.762 CB 1.374 22 residues pruned to eliminate duplicates Z: 13 17.092 1.974 0.331 0.916 0.917 0.583 CA 1.446 13 residues pruned to eliminate duplicates Z: 15 21.453 2.132 0.745 0.441 1.000 0.571 CA 1.638 15 residues pruned to eliminate duplicates Z: 19 46.859 2.302 1.075 0.918 1.000 0.722 CB 1.631 19 residues pruned to eliminate duplicates Z: 39 34.414 2.011 0.593 0.703 1.000 0.737 CB 1.449 38 residues pruned to eliminate duplicates Z: 19 29.798 1.952 0.825 0.928 1.000 0.611 CB 1.380 19 residues pruned to eliminate duplicates Z: 13 18.508 1.984 0.441 0.844 0.917 0.750 CB 1.517 13 residues pruned to eliminate duplicates Z: 97 63.065 2.233 0.887 0.547 0.917 0.635 CB 1.592 97 residues pruned to eliminate duplicates Z: 20 29.486 1.920 0.968 0.919 1.000 0.789 CB 1.262 20 residues pruned to eliminate duplicates Z: 13 11.116 2.076 0.996 0.324 0.667 0.583 CB 1.410 13 residues pruned to eliminate duplicates Z: 18 49.460 2.412 1.232 0.911 0.941 0.412 CA 1.679 18 residues pruned to eliminate duplicates Z: 37 26.324 2.100 0.527 0.482 0.861 0.639 CB 1.618 37 residues pruned to eliminate duplicates Z: 12 33.402 2.353 0.972 0.896 1.000 0.727 CA 1.554 12 residues pruned to eliminate duplicates Z: 19 31.977 2.012 0.960 0.943 0.944 0.722 CB 1.402 19 residues pruned to eliminate duplicates Z: 11 39.027 2.346 1.344 0.912 1.000 0.600 CA 1.589 11 residues pruned to eliminate duplicates Z: 13 16.241 1.978 0.193 0.928 1.000 0.917 CA 1.391 13 residues pruned to eliminate duplicates Z: 73 64.212 2.272 1.023 0.619 0.931 0.542 CB 1.581 73 residues pruned to eliminate duplicates Z: 13 18.235 1.966 0.325 0.867 1.000 0.667 CA 1.479 13 residues pruned to eliminate duplicates Z: 20 41.976 2.247 1.161 0.927 1.000 0.684 CA 1.390 20 residues pruned to eliminate duplicates Z: 26 30.623 2.221 0.926 0.512 0.880 0.600 CA 1.607 26 residues pruned to eliminate duplicates Z: 19 46.399 2.298 1.315 0.910 0.944 0.611 CB 1.544 19 residues pruned to eliminate duplicates Z: 11 26.880 2.030 1.221 0.909 1.000 0.900 CB 1.338 11 residues pruned to eliminate duplicates Z: 13 19.036 2.209 0.390 0.888 0.917 0.833 CA 1.407 13 residues pruned to eliminate duplicates Z: 24 24.599 2.074 0.628 0.516 0.957 0.652 CA 1.564 24 residues pruned to eliminate duplicates Z: 13 30.182 2.160 1.247 0.840 0.917 0.500 CB 1.461 13 residues pruned to eliminate duplicates Z: 13 30.546 2.231 0.912 0.901 1.000 0.583 CB 1.476 13 residues pruned to eliminate duplicates Z: 52 41.223 2.145 0.859 0.507 0.902 0.588 CB 1.594 52 residues pruned to eliminate duplicates Z: 19 40.219 2.238 1.062 0.940 1.000 0.278 CB 1.427 19 residues pruned to eliminate duplicates Z: 33 22.956 2.169 0.717 0.354 0.875 0.562 CB 1.458 33 residues pruned to eliminate duplicates Z: 107 76.157 2.288 0.920 0.601 0.943 0.651 CB 1.621 108 residues pruned to eliminate duplicates Z: 25 31.597 2.123 0.559 0.671 1.000 0.667 CB 1.663 25 residues pruned to eliminate duplicates Z: 25 30.901 1.996 0.866 0.641 1.000 0.708 CA 1.484 25 residues pruned to eliminate duplicates Z: 60 39.143 1.955 0.720 0.660 0.966 0.780 CB 1.353 60 residues pruned to eliminate duplicates Z: 11 34.732 2.219 1.326 0.911 1.000 0.700 CB 1.508 11 residues pruned to eliminate duplicates Z: 10 36.588 2.268 1.451 0.925 1.000 0.889 CB 1.540 10 residues pruned to eliminate duplicates Z: 39 30.668 2.103 0.628 0.543 0.868 0.605 CA 1.604 39 residues pruned to eliminate duplicates Z: 27 28.424 2.192 0.800 0.561 0.923 0.615 CA 1.442 27 residues pruned to eliminate duplicates Z: 12 23.355 2.072 0.495 0.890 1.000 0.909 CA 1.636 12 residues pruned to eliminate duplicates Z: 9 16.962 2.282 0.824 0.878 0.625 0.250 CA 1.672 9 residues pruned to eliminate duplicates Z: 25 33.710 2.105 0.761 0.703 0.958 0.667 CB 1.610 25 residues pruned to eliminate duplicates Z: 17 30.974 2.045 0.914 0.943 1.000 0.625 CB 1.371 17 residues pruned to eliminate duplicates Z: 19 38.482 2.274 0.960 0.938 0.944 0.389 CB 1.498 19 residues pruned to eliminate duplicates Z: 11 28.247 2.050 1.292 0.903 1.000 0.900 CB 1.355 11 residues pruned to eliminate duplicates Z: 38 30.167 2.031 0.463 0.702 0.973 0.757 CB 1.427 38 residues pruned to eliminate duplicates Z: 40 29.840 1.939 0.475 0.685 1.000 0.795 CB 1.410 40 residues pruned to eliminate duplicates Z: 58 36.080 1.969 0.558 0.666 0.965 0.684 CB 1.385 58 residues pruned to eliminate duplicates Z: 7 3.796 1.950 -0.365 0.695 1.000 0.833 CB 1.046 Z: 11 23.326 2.048 1.204 0.860 1.000 0.800 CB 1.202 11 residues pruned to eliminate duplicates Z: 19 31.711 1.987 1.033 0.912 0.944 0.556 CA 1.387 19 residues pruned to eliminate duplicates Z: 20 35.260 2.233 0.949 0.902 1.000 0.737 CA 1.325 20 residues pruned to eliminate duplicates Z: 12 28.814 2.347 0.874 0.891 0.909 0.545 CA 1.562 12 residues pruned to eliminate duplicates Z: 25 28.329 1.943 0.813 0.647 1.000 0.667 CB 1.431 25 residues pruned to eliminate duplicates Z: 8 9.516 1.616 0.790 0.794 0.857 0.429 CA 1.121 Z: 12 18.886 2.028 0.266 0.889 1.000 0.818 CA 1.597 12 residues pruned to eliminate duplicates Z: 12 30.204 2.117 1.453 0.905 1.000 0.727 CA 1.248 12 residues pruned to eliminate duplicates Z: 13 13.742 1.902 0.291 0.890 0.917 0.833 CA 1.268 13 residues pruned to eliminate duplicates Z: 22 25.725 2.065 0.655 0.532 1.000 0.667 CB 1.592 22 residues pruned to eliminate duplicates Z: 108 73.147 2.241 0.870 0.606 0.944 0.682 CB 1.616 108 residues pruned to eliminate duplicates Z: 19 46.895 2.313 1.353 0.917 0.944 0.556 CA 1.518 19 residues pruned to eliminate duplicates Z: 7 9.546 1.696 0.523 0.853 1.000 0.833 CA 1.115 8 residues pruned to eliminate duplicates Z: 36 33.479 2.139 0.595 0.542 0.971 0.771 CB 1.638 36 residues pruned to eliminate duplicates Z: 10 5.852 1.678 0.363 0.702 0.778 0.444 CA 0.912 10 residues pruned to eliminate duplicates Z: 8 10.335 1.613 0.981 0.560 0.857 0.571 CB 1.345 8 residues pruned to eliminate duplicates Z: 18 52.120 2.411 1.162 0.946 1.000 0.471 CB 1.677 18 residues pruned to eliminate duplicates Z: 18 47.326 2.400 1.255 0.943 0.941 0.588 CA 1.562 18 residues pruned to eliminate duplicates Z: 10 35.987 2.273 1.335 0.910 1.000 0.889 CB 1.603 10 residues pruned to eliminate duplicates Z: 57 35.409 2.062 0.814 0.453 0.875 0.625 CB 1.516 57 residues pruned to eliminate duplicates Z: 25 18.249 1.957 0.800 0.535 0.792 0.583 CA 1.291 25 residues pruned to eliminate duplicates Z: 6 8.507 1.883 0.180 0.866 1.000 1.000 CB 1.254 6 residues pruned to eliminate duplicates Z: 11 35.744 2.314 1.362 0.920 1.000 0.700 CA 1.457 11 residues pruned to eliminate duplicates Z: 10 29.847 2.202 1.254 0.911 1.000 0.778 CB 1.421 10 residues pruned to eliminate duplicates Z: 19 53.097 2.298 1.414 0.905 1.000 0.333 CB 1.605 19 residues pruned to eliminate duplicates Z: 16 26.368 2.005 0.768 0.925 1.000 0.733 CB 1.347 16 residues pruned to eliminate duplicates Z: 14 14.520 1.743 0.361 0.861 1.000 0.692 CA 1.248 14 residues pruned to eliminate duplicates Z: 108 72.304 2.243 0.900 0.605 0.916 0.682 CB 1.621 108 residues pruned to eliminate duplicates Z: 9 15.283 1.836 0.961 0.783 0.875 0.875 CB 1.337 Z: 19 26.028 1.987 0.657 0.934 1.000 0.667 CB 1.299 19 residues pruned to eliminate duplicates Z: 11 33.707 2.215 1.300 0.909 1.000 0.800 CA 1.485 11 residues pruned to eliminate duplicates Z: 37 34.725 2.055 0.651 0.707 0.972 0.778 CB 1.453 37 residues pruned to eliminate duplicates Z: 34 34.742 2.075 0.856 0.694 0.939 0.485 CB 1.400 24 residues pruned to eliminate duplicates Z: 26 33.075 2.205 0.682 0.650 0.960 0.720 CA 1.616 26 residues pruned to eliminate duplicates Z: 18 23.087 2.052 0.417 0.911 1.000 0.824 CA 1.365 18 residues pruned to eliminate duplicates Z: 13 13.026 1.810 0.241 0.914 1.000 0.833 CA 1.184 13 residues pruned to eliminate duplicates Z: 12 29.300 1.970 1.411 0.929 1.000 0.818 CA 1.302 12 residues pruned to eliminate duplicates Z: 108 73.597 2.257 0.886 0.603 0.935 0.673 CB 1.622 108 residues pruned to eliminate duplicates Z: 13 16.431 1.866 0.469 0.910 0.917 0.750 CA 1.338 13 residues pruned to eliminate duplicates Z: 38 31.738 1.989 0.708 0.705 0.946 0.703 CB 1.347 38 residues pruned to eliminate duplicates Z: 10 17.438 1.739 0.932 0.699 1.000 0.778 CA 1.443 Z: 11 19.555 2.269 0.697 0.900 0.900 0.500 CA 1.274 11 residues pruned to eliminate duplicates Z: 8 14.135 1.956 0.481 0.806 1.000 1.000 CB 1.412 Z: 58 37.206 2.071 0.580 0.564 0.930 0.632 CA 1.522 58 residues pruned to eliminate duplicates Z: 33 37.373 2.051 0.888 0.730 0.969 0.625 CB 1.432 36 residues pruned to eliminate duplicates Z: 7 7.907 1.707 0.645 0.714 0.833 0.500 CA 1.136 7 residues pruned to eliminate duplicates Z: 19 33.063 2.019 0.866 0.800 1.000 0.611 CB 1.591 19 residues pruned to eliminate duplicates Z: 21 22.166 2.197 0.742 0.419 0.950 0.550 CA 1.483 21 residues pruned to eliminate duplicates Z: 18 27.742 2.023 0.700 0.925 1.000 0.588 CA 1.373 17 residues pruned to eliminate duplicates Z: 137 70.417 2.178 0.711 0.595 0.956 0.691 CB 1.548 137 residues pruned to eliminate duplicates Z: 13 17.985 1.966 0.321 0.911 1.000 0.833 CA 1.416 13 residues pruned to eliminate duplicates Z: 37 33.866 2.059 0.722 0.712 0.944 0.750 CB 1.391 37 residues pruned to eliminate duplicates Z: 11 17.413 2.007 0.295 0.915 1.000 0.900 CB 1.498 11 residues pruned to eliminate duplicates Z: 18 22.950 2.006 0.422 0.930 1.000 0.882 CB 1.365 18 residues pruned to eliminate duplicates Z: 21 17.692 1.831 0.388 0.903 1.000 0.850 CA 1.110 21 residues pruned to eliminate duplicates Z: 19 37.224 2.304 0.776 0.918 0.944 0.667 CB 1.601 19 residues pruned to eliminate duplicates Z: 18 45.869 2.400 0.940 0.926 1.000 0.824 CA 1.676 18 residues pruned to eliminate duplicates Z: 19 24.309 2.234 0.696 0.631 0.833 0.556 CB 1.604 19 residues pruned to eliminate duplicates Z: 11 25.724 2.054 1.054 0.916 1.000 1.000 CA 1.362 11 residues pruned to eliminate duplicates Z: 13 17.890 1.982 0.356 0.852 0.917 0.750 CA 1.551 13 residues pruned to eliminate duplicates Z: 8 5.436 1.484 0.468 0.691 0.857 0.714 CA 0.923 8 residues pruned to eliminate duplicates Z: 56 36.862 1.939 0.652 0.690 0.964 0.764 CB 1.353 56 residues pruned to eliminate duplicates Z: 31 30.086 2.002 0.573 0.764 1.000 0.767 CB 1.380 31 residues pruned to eliminate duplicates Z: 6 4.815 1.579 0.544 0.420 0.800 0.800 CB 1.200 6 residues pruned to eliminate duplicates Z: 6 3.144 1.509 -0.268 0.736 1.000 1.000 CB 1.030 Z: 35 31.944 1.941 0.677 0.716 1.000 0.647 CB 1.384 39 residues pruned to eliminate duplicates Z: 36 26.476 1.855 0.570 0.644 0.943 0.686 CA 1.425 36 residues pruned to eliminate duplicates Z: 66 67.692 2.310 1.016 0.661 0.938 0.723 CB 1.655 66 residues pruned to eliminate duplicates Z: 7 4.459 2.038 0.477 0.267 0.667 0.667 CB 1.182 7 residues pruned to eliminate duplicates Z: 7 10.229 1.718 0.839 0.612 1.000 0.667 CA 1.188 7 residues pruned to eliminate duplicates Z: 15 20.791 2.148 0.908 0.458 0.857 0.571 CA 1.650 15 residues pruned to eliminate duplicates Z: 11 19.544 2.158 0.515 0.916 1.000 1.000 CA 1.335 11 residues pruned to eliminate duplicates Z: 80 49.067 2.158 0.749 0.498 0.937 0.646 CB 1.564 80 residues pruned to eliminate duplicates Z: 38 23.844 1.924 0.477 0.655 0.919 0.703 CB 1.300 38 residues pruned to eliminate duplicates Z: 48 49.482 2.168 1.088 0.684 0.957 0.532 CB 1.406 47 residues pruned to eliminate duplicates Z: 83 63.623 2.195 1.037 0.645 0.890 0.610 CB 1.541 83 residues pruned to eliminate duplicates Z: 51 35.479 2.135 0.760 0.469 0.900 0.580 CA 1.532 51 residues pruned to eliminate duplicates Z: 8 6.207 1.607 0.606 0.544 0.857 0.714 CA 1.016 8 residues pruned to eliminate duplicates Z: 52 51.512 2.208 1.017 0.645 0.941 0.706 CB 1.504 53 residues pruned to eliminate duplicates Z: 7 6.634 1.898 0.184 0.298 1.000 0.500 CA 1.509 7 residues pruned to eliminate duplicates Z: 9 3.223 1.504 0.007 0.530 0.875 0.375 CB 0.835 Z: 8 4.013 1.537 0.224 0.412 0.857 0.429 CB 1.030 Z: 106 68.810 2.232 0.841 0.596 0.943 0.638 CB 1.581 106 residues pruned to eliminate duplicates Z: 14 14.917 1.979 0.666 0.385 0.923 0.538 CA 1.536 14 residues pruned to eliminate duplicates Z: 21 15.252 2.190 0.361 0.338 0.900 0.400 CB 1.516 21 residues pruned to eliminate duplicates Z: 74 57.562 2.254 0.882 0.603 0.904 0.548 CB 1.593 74 residues pruned to eliminate duplicates Z: 38 50.837 2.293 1.029 0.710 0.946 0.676 CB 1.569 38 residues pruned to eliminate duplicates Z: 6 8.847 1.933 -0.133 0.856 1.000 1.000 CB 1.740 7 residues pruned to eliminate duplicates Z: 37 29.307 2.013 0.635 0.652 0.944 0.556 CB 1.364 43 residues pruned to eliminate duplicates Z: 76 60.653 2.245 0.924 0.616 0.933 0.640 CB 1.557 76 residues pruned to eliminate duplicates Z: 37 34.740 2.072 0.755 0.723 0.944 0.639 CB 1.379 33 residues pruned to eliminate duplicates Z: 11 36.511 2.246 1.253 0.905 1.000 0.700 CA 1.623 11 residues pruned to eliminate duplicates Z: 42 38.626 2.207 0.903 0.567 0.927 0.756 CB 1.452 42 residues pruned to eliminate duplicates Z: 11 22.394 2.238 0.726 0.870 0.900 0.800 CB 1.487 11 residues pruned to eliminate duplicates Z: 52 50.259 2.186 1.011 0.641 0.922 0.706 CB 1.522 51 residues pruned to eliminate duplicates Z: 37 30.951 1.969 0.712 0.675 0.972 0.611 CB 1.340 37 residues pruned to eliminate duplicates Z: 20 21.441 1.897 0.594 0.918 0.947 0.789 CA 1.211 20 residues pruned to eliminate duplicates Z: 19 21.914 2.033 0.316 0.923 1.000 0.833 CB 1.357 19 residues pruned to eliminate duplicates Z: 12 19.405 2.058 0.444 0.879 0.909 0.727 CA 1.571 12 residues pruned to eliminate duplicates Z: 18 37.653 2.360 0.947 0.937 0.941 0.824 CB 1.469 18 residues pruned to eliminate duplicates Z: 72 44.864 2.041 0.750 0.593 0.944 0.620 CB 1.446 72 residues pruned to eliminate duplicates Z: 10 8.300 1.897 0.156 0.733 1.000 0.889 CB 1.024 9 residues pruned to eliminate duplicates Z: 7 6.686 1.811 0.633 0.522 0.667 0.667 CB 1.354 7 residues pruned to eliminate duplicates Z: 20 20.220 1.965 0.544 0.924 1.000 1.000 CA 1.073 20 residues pruned to eliminate duplicates Z: 12 24.506 2.222 1.318 0.536 0.909 0.636 CA 1.524 12 residues pruned to eliminate duplicates Z: 8 5.620 1.690 0.612 0.435 0.857 0.857 CB 0.973 Z: 27 40.390 2.278 1.021 0.717 0.923 0.654 CB 1.531 27 residues pruned to eliminate duplicates Z: 18 41.737 2.428 0.959 0.916 0.941 0.706 CA 1.596 18 residues pruned to eliminate duplicates Z: 33 19.876 2.078 0.701 0.325 0.844 0.500 CB 1.428 33 residues pruned to eliminate duplicates Z: 19 42.256 2.291 0.949 0.924 1.000 0.833 CA 1.567 19 residues pruned to eliminate duplicates Z: 9 3.621 1.677 0.276 0.283 0.750 0.250 CB 1.018 9 residues pruned to eliminate duplicates Z: 23 26.034 2.003 0.855 0.630 0.909 0.636 CA 1.453 23 residues pruned to eliminate duplicates Z: 19 25.029 1.976 0.640 0.942 0.944 0.667 CB 1.336 19 residues pruned to eliminate duplicates Z: 53 55.518 2.258 1.007 0.630 0.962 0.712 CB 1.564 52 residues pruned to eliminate duplicates Z: 18 40.542 2.428 0.996 0.944 0.941 0.941 CA 1.493 18 residues pruned to eliminate duplicates Z: 23 20.537 1.970 0.409 0.602 0.909 0.682 CB 1.574 23 residues pruned to eliminate duplicates Z: 7 4.488 1.689 0.190 0.363 1.000 0.833 CB 1.055 7 residues pruned to eliminate duplicates Z: 32 34.053 2.025 0.856 0.724 0.968 0.710 CB 1.374 32 residues pruned to eliminate duplicates Z: 61 39.532 2.081 0.646 0.574 0.933 0.667 CB 1.486 61 residues pruned to eliminate duplicates Z: 20 20.249 1.939 0.438 0.890 1.000 0.789 CA 1.199 20 residues pruned to eliminate duplicates Z: 11 9.634 1.735 0.112 0.924 1.000 0.900 CA 1.109 11 residues pruned to eliminate duplicates Z: 7 4.271 1.765 0.014 0.674 1.000 1.000 CB 0.829 Z: 10 16.373 2.038 0.402 0.898 0.889 0.667 CA 1.537 10 residues pruned to eliminate duplicates Z: 17 31.037 2.078 0.902 0.944 1.000 0.812 CA 1.360 17 residues pruned to eliminate duplicates Z: 31 26.835 2.071 0.434 0.595 0.933 0.700 CB 1.614 37 residues pruned to eliminate duplicates Z: 7 4.506 1.632 -0.025 0.643 1.000 0.833 CB 1.011 7 residues pruned to eliminate duplicates Z: 25 17.767 1.888 0.784 0.394 0.833 0.542 CB 1.445 25 residues pruned to eliminate duplicates Z: 49 39.201 2.129 0.744 0.517 0.958 0.625 CB 1.563 49 residues pruned to eliminate duplicates Z: 18 48.134 2.330 1.177 0.918 1.000 0.588 CB 1.623 18 residues pruned to eliminate duplicates Z: 32 42.582 2.182 0.845 0.686 0.935 0.742 CB 1.713 32 residues pruned to eliminate duplicates Z: 19 16.571 1.956 0.176 0.911 1.000 0.889 CA 1.203 19 residues pruned to eliminate duplicates Z: 18 34.808 2.307 0.892 0.927 0.941 0.765 CA 1.440 18 residues pruned to eliminate duplicates Z: 9 6.008 2.002 0.492 0.380 0.750 0.625 CB 1.077 9 residues pruned to eliminate duplicates Z: 69 44.385 2.168 0.736 0.507 0.853 0.515 CA 1.664 69 residues pruned to eliminate duplicates Z: 20 17.853 1.945 0.196 0.916 1.000 0.947 CA 1.243 20 residues pruned to eliminate duplicates 6 1.094 1.112 0.646 0.298 0.800 0.400 CB 0.419 ? Z: 27 33.153 2.290 0.703 0.545 0.923 0.538 CB 1.727 27 residues pruned to eliminate duplicates Z: 23 29.777 1.966 0.905 0.822 1.000 0.727 CA 1.282 23 residues pruned to eliminate duplicates Z: 12 9.758 1.773 0.256 0.813 0.818 0.727 CA 1.229 12 residues pruned to eliminate duplicates Z: 18 34.993 2.053 1.073 0.939 1.000 0.235 CA 1.386 18 residues pruned to eliminate duplicates Z: 25 23.645 1.917 0.677 0.650 0.958 0.667 CB 1.362 25 residues pruned to eliminate duplicates Z: 38 31.538 2.005 0.468 0.708 1.000 0.703 CB 1.458 35 residues pruned to eliminate duplicates Z: 18 15.629 1.953 0.199 0.907 0.941 0.941 CA 1.223 18 residues pruned to eliminate duplicates Z: 15 11.941 1.624 0.804 0.630 0.786 0.643 CB 1.227 13 residues pruned to eliminate duplicates Z: 72 40.558 2.108 0.677 0.504 0.901 0.535 CB 1.504 72 residues pruned to eliminate duplicates Z: 11 11.033 1.933 0.019 0.907 0.900 0.900 CB 1.398 11 residues pruned to eliminate duplicates Z: 6 2.968 1.380 0.432 0.488 0.800 0.600 O 0.849 Z: 21 20.373 1.886 0.369 0.893 1.000 0.750 CA 1.268 21 residues pruned to eliminate duplicates Z: 7 6.604 1.897 0.173 0.693 0.833 0.833 CB 1.219 Z: 109 71.539 2.251 0.839 0.602 0.917 0.648 CB 1.647 109 residues pruned to eliminate duplicates Z: 13 4.303 1.673 0.467 0.172 0.667 0.250 CB 1.129 Z: 15 23.859 2.073 1.135 0.535 0.929 0.714 CB 1.499 15 residues pruned to eliminate duplicates Z: 61 49.552 2.261 0.773 0.563 0.950 0.600 CB 1.580 61 residues pruned to eliminate duplicates Z: 13 4.402 1.723 0.378 0.279 0.583 0.417 CB 1.177 13 residues pruned to eliminate duplicates Z: 53 43.566 2.229 0.707 0.623 0.904 0.635 CB 1.564 53 residues pruned to eliminate duplicates Z: 109 70.684 2.248 0.882 0.612 0.898 0.694 CB 1.611 109 residues pruned to eliminate duplicates Z: 19 22.890 1.965 0.498 0.925 1.000 0.944 CA 1.286 19 residues pruned to eliminate duplicates Z: 20 22.928 1.949 0.684 0.902 0.947 0.789 CA 1.206 20 residues pruned to eliminate duplicates Z: 51 53.666 2.268 0.943 0.643 0.960 0.680 CB 1.569 51 residues pruned to eliminate duplicates Z: 52 54.478 2.227 1.064 0.651 0.961 0.725 CB 1.500 52 residues pruned to eliminate duplicates Z: 41 29.341 2.191 0.815 0.389 0.850 0.525 CB 1.543 54 residues pruned to eliminate duplicates Z: 16 21.521 1.830 0.680 0.901 1.000 0.400 CB 1.290 16 residues pruned to eliminate duplicates Z: 8 4.239 1.712 -0.217 0.627 0.857 0.714 CB 1.239 8 residues pruned to eliminate duplicates Z: 38 28.545 2.007 0.486 0.664 0.973 0.784 CB 1.390 38 residues pruned to eliminate duplicates Z: 7 5.881 1.636 0.725 0.434 0.667 0.667 CA 1.367 7 residues pruned to eliminate duplicates Z: 23 18.150 1.948 0.335 0.608 0.909 0.727 CA 1.477 23 residues pruned to eliminate duplicates Z: 6 3.903 1.881 -0.122 0.597 1.000 0.600 CB 0.963 Z: 110 75.657 2.240 0.974 0.604 0.945 0.716 CB 1.570 110 residues pruned to eliminate duplicates Z: 20 26.750 2.156 0.986 0.593 0.895 0.737 CB 1.466 21 residues pruned to eliminate duplicates Z: 9 13.296 1.711 0.762 0.742 1.000 0.875 CB 1.256 9 residues pruned to eliminate duplicates Z: 20 18.693 1.872 0.328 0.932 1.000 0.789 CA 1.205 20 residues pruned to eliminate duplicates Z: 21 26.785 1.917 0.784 0.702 1.000 0.700 CA 1.457 21 residues pruned to eliminate duplicates Z: 6 5.238 1.792 0.533 0.667 0.800 0.400 CB 0.913 6 residues pruned to eliminate duplicates Z: 20 26.397 2.077 1.054 0.629 0.895 0.526 CB 1.405 20 residues pruned to eliminate duplicates Z: 16 20.993 2.046 0.818 0.474 0.933 0.600 CB 1.603 16 residues pruned to eliminate duplicates Z: 6 4.840 1.782 0.079 0.676 1.000 0.600 CB 0.958 5 residues pruned to eliminate duplicates Z: 77 54.517 2.226 0.783 0.532 0.934 0.632 CB 1.635 77 residues pruned to eliminate duplicates Z: 19 32.835 2.306 0.791 0.893 0.944 0.889 CA 1.425 19 residues pruned to eliminate duplicates Z: 19 21.064 2.024 0.588 0.891 0.944 0.889 CA 1.176 19 residues pruned to eliminate duplicates Z: 95 55.292 2.072 0.762 0.584 0.936 0.660 CA 1.539 179 residues pruned to eliminate duplicates Z: 10 19.672 2.102 0.723 0.834 1.000 0.778 CB 1.357 10 residues pruned to eliminate duplicates Z: 109 79.078 2.266 0.917 0.629 0.935 0.694 CA 1.659 109 residues pruned to eliminate duplicates Z: 19 19.758 1.989 0.511 0.896 0.944 0.833 CA 1.175 19 residues pruned to eliminate duplicates Z: 46 45.292 2.197 1.032 0.648 0.889 0.511 CB 1.482 Z: 38 24.823 1.928 0.493 0.620 0.973 0.703 CB 1.301 38 residues pruned to eliminate duplicates Z: 20 40.850 2.267 0.991 0.880 0.947 0.684 CB 1.588 31 residues pruned to eliminate duplicates Z: 52 39.900 2.247 0.633 0.465 0.961 0.627 CB 1.642 52 residues pruned to eliminate duplicates Z: 16 24.411 2.108 1.400 0.519 0.867 0.667 CB 1.411 16 residues pruned to eliminate duplicates Z: 10 23.667 2.148 1.197 0.867 0.889 0.778 CB 1.376 10 residues pruned to eliminate duplicates Z: 12 20.812 1.999 0.454 0.840 1.000 0.727 CA 1.611 Z: 63 45.483 2.178 0.649 0.561 0.919 0.629 CA 1.649 63 residues pruned to eliminate duplicates Z: 14 7.372 1.621 0.270 0.449 0.846 0.615 CB 1.237 8 residues pruned to eliminate duplicates Z: 13 19.252 1.804 0.606 0.887 1.000 0.833 CA 1.383 13 residues pruned to eliminate duplicates Z: 33 26.275 2.156 0.722 0.453 0.906 0.469 CB 1.448 33 residues pruned to eliminate duplicates Z: 19 21.138 1.998 0.272 0.935 1.000 1.000 CB 1.366 19 residues pruned to eliminate duplicates Z: 65 55.103 2.255 0.805 0.564 0.938 0.625 CA 1.697 65 residues pruned to eliminate duplicates Z: 17 40.042 2.249 1.179 0.903 1.000 0.500 CA 1.457 17 residues pruned to eliminate duplicates Z: 63 50.871 2.236 0.907 0.578 0.903 0.645 CB 1.556 35 residues pruned to eliminate duplicates Z: 28 26.196 1.933 0.733 0.708 0.926 0.741 CA 1.345 27 residues pruned to eliminate duplicates Z: 18 23.135 2.083 0.848 0.537 1.000 0.765 CA 1.405 18 residues pruned to eliminate duplicates Z: 57 40.083 2.069 0.797 0.518 0.929 0.643 CB 1.524 120 residues pruned to eliminate duplicates Z: 17 26.221 1.998 0.740 0.914 1.000 0.688 CB 1.334 17 residues pruned to eliminate duplicates Z: 7 3.100 1.544 0.391 0.222 0.833 0.333 CB 0.979 Z: 11 10.106 1.819 0.104 0.892 1.000 1.000 CB 1.143 11 residues pruned to eliminate duplicates Z: 8 8.537 1.698 0.816 0.625 0.857 0.714 N 1.085 14 residues pruned to eliminate duplicates Z: 10 5.184 1.586 -0.010 0.402 1.000 0.667 N 1.220 Z: 34 31.855 1.998 0.665 0.727 1.000 0.727 CA 1.358 33 residues pruned to eliminate duplicates Z: 83 64.029 2.211 0.964 0.577 0.963 0.537 CB 1.569 83 residues pruned to eliminate duplicates Z: 6 3.272 1.519 1.044 0.267 0.600 0.400 CB 1.024 Z: 21 20.115 1.982 0.520 0.519 0.950 0.400 CB 1.542 21 residues pruned to eliminate duplicates Z: 70 37.800 2.059 0.684 0.448 0.913 0.551 CB 1.517 79 residues pruned to eliminate duplicates Z: 6 3.199 1.254 0.295 0.850 1.000 0.800 CA 0.652 Z: 7 3.080 1.635 0.368 0.139 0.667 0.500 O 1.320 Z: 10 3.679 1.543 0.336 0.336 0.778 0.556 CB 0.916 Z: 11 29.974 2.420 0.623 0.908 1.000 0.800 CA 1.713 Z: 11 6.658 1.621 0.487 0.383 0.800 0.800 CB 1.236 11 residues pruned to eliminate duplicates Z: 36 37.117 2.135 0.933 0.576 0.914 0.714 CA 1.544 36 residues pruned to eliminate duplicates Z: 19 36.847 2.236 0.780 0.887 1.000 0.889 CA 1.573 Z: 107 72.748 2.227 0.902 0.585 0.934 0.594 CB 1.646 107 residues pruned to eliminate duplicates 7 0.904 1.338 0.128 0.154 0.667 0.500 N 0.561 ? Using tripeptides from previous cycle as seeds Z: 74 61.932 2.318 0.811 0.627 0.959 0.603 CB 1.598 30 residues pruned to eliminate duplicates Z: 12 28.397 2.214 1.311 0.754 0.909 0.909 CA 1.468 12 residues pruned to eliminate duplicates Z: 110 75.692 2.261 0.862 0.606 0.954 0.697 CB 1.631 110 residues pruned to eliminate duplicates Z: 58 60.048 2.206 0.920 0.772 0.912 0.719 CB 1.619 58 residues pruned to eliminate duplicates Z: 12 26.520 2.188 1.169 0.853 0.909 0.727 CA 1.370 12 residues pruned to eliminate duplicates Z: 111 74.099 2.245 0.870 0.593 0.973 0.682 CB 1.582 111 residues pruned to eliminate duplicates Z: 14 35.346 2.195 1.355 0.775 1.000 0.846 CB 1.488 14 residues pruned to eliminate duplicates Z: 64 62.718 2.316 0.930 0.654 0.921 0.587 CB 1.665 64 residues pruned to eliminate duplicates Z: 109 71.391 2.252 0.809 0.604 0.935 0.630 CB 1.633 109 residues pruned to eliminate duplicates Z: 35 53.955 2.269 1.036 0.785 1.000 0.735 CB 1.558 35 residues pruned to eliminate duplicates Z: 11 33.972 2.365 1.420 0.824 0.900 0.800 CB 1.575 11 residues pruned to eliminate duplicates Z: 91 65.634 2.308 0.881 0.563 0.911 0.633 CB 1.646 91 residues pruned to eliminate duplicates Z: 35 55.990 2.294 1.155 0.777 0.971 0.765 CB 1.567 35 residues pruned to eliminate duplicates Z: 20 33.779 2.328 0.540 0.839 1.000 0.895 CA 1.614 20 residues pruned to eliminate duplicates Z: 110 71.922 2.255 0.791 0.598 0.945 0.624 CB 1.644 110 residues pruned to eliminate duplicates Z: 110 70.428 2.252 0.844 0.596 0.917 0.661 CB 1.616 110 residues pruned to eliminate duplicates Z: 99 64.912 2.249 0.834 0.580 0.939 0.714 CB 1.569 99 residues pruned to eliminate duplicates Z: 91 67.962 2.326 0.895 0.578 0.922 0.633 CB 1.635 91 residues pruned to eliminate duplicates Z: 35 52.661 2.293 1.107 0.781 0.941 0.824 CB 1.550 35 residues pruned to eliminate duplicates Z: 20 41.769 2.267 1.064 0.932 0.947 0.737 CB 1.510 20 residues pruned to eliminate duplicates Z: 35 53.943 2.301 1.130 0.782 0.941 0.706 CB 1.564 35 residues pruned to eliminate duplicates Z: 75 63.198 2.301 0.874 0.627 0.932 0.730 CB 1.621 74 residues pruned to eliminate duplicates Z: 18 48.228 2.437 0.962 0.949 1.000 0.647 CB 1.689 18 residues pruned to eliminate duplicates Z: 34 55.840 2.307 1.139 0.802 0.970 0.697 CB 1.560 34 residues pruned to eliminate duplicates Z: 107 80.513 2.301 0.959 0.613 0.953 0.689 CB 1.636 107 residues pruned to eliminate duplicates Z: 66 63.924 2.321 0.888 0.661 0.938 0.523 CB 1.662 66 residues pruned to eliminate duplicates Z: 110 75.130 2.253 0.905 0.606 0.945 0.706 CB 1.604 110 residues pruned to eliminate duplicates Z: 36 52.784 2.249 1.168 0.746 0.943 0.714 CB 1.558 36 residues pruned to eliminate duplicates Z: 88 67.423 2.294 0.936 0.594 0.931 0.632 CB 1.598 88 residues pruned to eliminate duplicates Z: 148 75.766 2.191 0.751 0.613 0.932 0.667 CB 1.570 148 residues pruned to eliminate duplicates Z: 110 75.946 2.265 0.959 0.600 0.927 0.688 CB 1.608 110 residues pruned to eliminate duplicates Z: 92 66.766 2.285 0.934 0.576 0.912 0.648 CB 1.614 92 residues pruned to eliminate duplicates Z: 76 64.017 2.285 0.879 0.601 0.960 0.507 CB 1.628 75 residues pruned to eliminate duplicates Z: 6 5.369 1.626 0.296 0.488 1.000 0.600 CA 1.153 6 residues pruned to eliminate duplicates Z: 19 19.547 2.072 0.795 0.403 0.944 0.556 CB 1.452 19 residues pruned to eliminate duplicates Z: 110 69.845 2.229 0.810 0.600 0.945 0.615 CB 1.596 110 residues pruned to eliminate duplicates Z: 144 76.283 2.215 0.819 0.592 0.930 0.636 CB 1.560 144 residues pruned to eliminate duplicates Z: 76 56.267 2.230 0.877 0.532 0.920 0.600 CB 1.635 76 residues pruned to eliminate duplicates Z: 76 52.454 2.221 0.806 0.531 0.893 0.573 CB 1.640 76 residues pruned to eliminate duplicates Z: 56 48.172 2.302 0.811 0.487 0.945 0.636 CB 1.670 56 residues pruned to eliminate duplicates Z: 72 52.329 2.231 0.802 0.539 0.901 0.592 CB 1.650 72 residues pruned to eliminate duplicates Z: 110 70.814 2.244 0.885 0.597 0.917 0.615 CB 1.593 110 residues pruned to eliminate duplicates Z: 134 68.285 2.185 0.730 0.574 0.962 0.617 CB 1.515 134 residues pruned to eliminate duplicates Z: 43 40.217 2.276 0.848 0.558 0.905 0.476 CB 1.542 43 residues pruned to eliminate duplicates Z: 110 71.776 2.256 0.901 0.584 0.917 0.596 CB 1.611 110 residues pruned to eliminate duplicates Z: 117 62.640 2.135 0.671 0.574 0.957 0.664 CB 1.587 117 residues pruned to eliminate duplicates Z: 57 40.662 2.260 0.700 0.471 0.893 0.625 CB 1.631 57 residues pruned to eliminate duplicates Z: 80 55.735 2.308 0.831 0.515 0.911 0.570 CB 1.605 80 residues pruned to eliminate duplicates Z: 110 74.205 2.250 0.913 0.605 0.945 0.624 CB 1.582 110 residues pruned to eliminate duplicates Z: 87 70.509 2.294 0.996 0.587 0.930 0.581 CB 1.643 87 residues pruned to eliminate duplicates Z: 66 59.669 2.290 0.885 0.635 0.923 0.677 CB 1.637 66 residues pruned to eliminate duplicates Z: 110 74.289 2.250 0.914 0.597 0.945 0.661 CB 1.595 110 residues pruned to eliminate duplicates Z: 87 61.029 2.327 0.827 0.575 0.895 0.616 CB 1.608 87 residues pruned to eliminate duplicates Z: 98 65.332 2.247 0.868 0.577 0.928 0.588 CB 1.581 98 residues pruned to eliminate duplicates Z: 66 63.355 2.272 0.931 0.655 0.938 0.662 CB 1.653 66 residues pruned to eliminate duplicates Z: 36 26.513 2.147 0.612 0.472 0.886 0.571 CB 1.504 37 residues pruned to eliminate duplicates Z: 12 35.981 2.393 0.880 0.873 1.000 0.364 CA 1.756 12 residues pruned to eliminate duplicates Z: 88 67.089 2.309 0.890 0.578 0.931 0.586 CB 1.641 88 residues pruned to eliminate duplicates Z: 27 30.992 2.275 0.796 0.500 0.923 0.577 CB 1.611 27 residues pruned to eliminate duplicates Z: 75 53.160 2.245 0.771 0.520 0.919 0.595 CA 1.658 75 residues pruned to eliminate duplicates Z: 87 45.119 2.113 0.712 0.495 0.895 0.698 CB 1.509 87 residues pruned to eliminate duplicates Z: 108 65.859 2.246 0.840 0.570 0.907 0.579 CB 1.589 108 residues pruned to eliminate duplicates Z: 27 31.295 2.268 0.574 0.563 0.962 0.577 CA 1.682 27 residues pruned to eliminate duplicates Z: 76 47.201 2.221 0.727 0.507 0.867 0.680 CA 1.628 76 residues pruned to eliminate duplicates Z: 29 25.777 2.255 0.617 0.482 0.893 0.464 CB 1.523 29 residues pruned to eliminate duplicates Z: 42 30.950 2.203 0.624 0.468 0.902 0.585 CB 1.547 42 residues pruned to eliminate duplicates Z: 77 52.908 2.216 0.771 0.531 0.934 0.697 CB 1.606 77 residues pruned to eliminate duplicates Z: 109 70.505 2.253 0.835 0.602 0.935 0.620 CB 1.593 109 residues pruned to eliminate duplicates Z: 27 22.738 2.208 0.714 0.501 0.808 0.577 CB 1.456 27 residues pruned to eliminate duplicates Z: 46 42.275 2.222 0.773 0.553 0.956 0.622 CB 1.590 46 residues pruned to eliminate duplicates Z: 148 77.439 2.193 0.805 0.602 0.932 0.687 CB 1.571 148 residues pruned to eliminate duplicates Z: 83 47.323 2.036 0.648 0.597 0.963 0.659 CB 1.474 83 residues pruned to eliminate duplicates Z: 110 74.313 2.254 0.914 0.601 0.945 0.670 CB 1.585 110 residues pruned to eliminate duplicates Z: 145 74.738 2.178 0.823 0.593 0.931 0.611 CB 1.543 145 residues pruned to eliminate duplicates Z: 51 39.094 2.173 0.726 0.511 0.920 0.580 CB 1.586 51 residues pruned to eliminate duplicates Z: 108 69.494 2.265 0.834 0.560 0.935 0.551 CB 1.632 108 residues pruned to eliminate duplicates Z: 58 45.674 2.259 0.828 0.464 0.947 0.596 CB 1.604 58 residues pruned to eliminate duplicates Z: 111 69.187 2.224 0.882 0.566 0.936 0.609 CB 1.578 111 residues pruned to eliminate duplicates Z: 50 39.451 2.095 0.818 0.509 0.939 0.592 CB 1.563 50 residues pruned to eliminate duplicates Z: 27 24.594 2.174 0.829 0.392 0.885 0.577 CB 1.538 27 residues pruned to eliminate duplicates Z: 80 57.234 2.180 0.875 0.535 0.937 0.684 CB 1.625 80 residues pruned to eliminate duplicates Z: 53 38.194 2.143 0.814 0.482 0.885 0.577 CB 1.568 53 residues pruned to eliminate duplicates Z: 108 73.424 2.280 0.867 0.595 0.925 0.673 CB 1.646 108 residues pruned to eliminate duplicates Z: 62 38.963 2.061 0.713 0.578 0.918 0.623 CB 1.428 62 residues pruned to eliminate duplicates Z: 77 51.035 2.198 0.798 0.503 0.908 0.553 CB 1.628 77 residues pruned to eliminate duplicates Z: 109 68.538 2.233 0.863 0.593 0.935 0.565 CB 1.551 109 residues pruned to eliminate duplicates Z: 109 75.901 2.263 0.894 0.610 0.954 0.648 CB 1.610 109 residues pruned to eliminate duplicates Z: 110 69.535 2.228 0.865 0.594 0.936 0.642 CB 1.566 110 residues pruned to eliminate duplicates Z: 25 27.695 1.984 0.810 0.619 0.958 0.583 CB 1.468 25 residues pruned to eliminate duplicates Z: 25 34.314 2.074 0.903 0.660 1.000 0.750 CA 1.531 25 residues pruned to eliminate duplicates Z: 109 63.353 2.198 0.845 0.554 0.898 0.583 CB 1.589 109 residues pruned to eliminate duplicates Z: 53 36.890 2.083 0.714 0.491 0.942 0.577 CB 1.535 53 residues pruned to eliminate duplicates Z: 106 68.941 2.239 0.947 0.540 0.943 0.619 CB 1.573 106 residues pruned to eliminate duplicates Z: 148 78.533 2.190 0.793 0.620 0.946 0.687 CB 1.557 148 residues pruned to eliminate duplicates Z: 144 75.157 2.181 0.827 0.590 0.937 0.650 CB 1.544 144 residues pruned to eliminate duplicates Z: 48 40.196 2.147 0.809 0.527 0.957 0.681 CB 1.535 48 residues pruned to eliminate duplicates Z: 76 51.429 2.213 0.763 0.492 0.947 0.640 CB 1.620 76 residues pruned to eliminate duplicates Z: 50 41.052 2.153 0.869 0.520 0.939 0.653 CB 1.522 50 residues pruned to eliminate duplicates Z: 48 42.199 2.157 0.949 0.533 0.936 0.596 CB 1.513 48 residues pruned to eliminate duplicates Z: 25 27.782 2.003 0.772 0.596 0.958 0.542 CB 1.521 25 residues pruned to eliminate duplicates Z: 110 75.441 2.242 0.941 0.599 0.945 0.651 CB 1.600 110 residues pruned to eliminate duplicates Z: 25 31.219 2.012 0.885 0.631 1.000 0.750 CB 1.486 25 residues pruned to eliminate duplicates Z: 25 31.098 1.990 0.920 0.640 1.000 0.625 CB 1.458 25 residues pruned to eliminate duplicates Z: 26 30.524 2.050 0.924 0.585 0.960 0.560 CA 1.486 26 residues pruned to eliminate duplicates Z: 109 77.107 2.261 0.986 0.601 0.944 0.667 CB 1.589 109 residues pruned to eliminate duplicates Z: 26 34.487 2.000 1.027 0.651 1.000 0.840 CB 1.478 26 residues pruned to eliminate duplicates Z: 51 40.688 2.152 0.736 0.524 0.940 0.540 CB 1.600 51 residues pruned to eliminate duplicates Z: 113 53.925 2.105 0.715 0.507 0.920 0.643 CB 1.524 113 residues pruned to eliminate duplicates Z: 77 49.425 2.062 0.712 0.626 0.947 0.697 CB 1.506 77 residues pruned to eliminate duplicates Z: 39 31.300 2.015 0.478 0.687 0.974 0.684 CB 1.475 39 residues pruned to eliminate duplicates Z: 40 26.653 1.976 0.410 0.676 0.923 0.718 CB 1.412 40 residues pruned to eliminate duplicates Z: 114 61.083 2.149 0.720 0.579 0.929 0.664 CB 1.550 114 residues pruned to eliminate duplicates Z: 34 27.369 1.999 0.448 0.716 0.970 0.606 CB 1.396 34 residues pruned to eliminate duplicates Z: 41 25.332 1.931 0.384 0.646 0.950 0.625 CB 1.377 41 residues pruned to eliminate duplicates Z: 40 28.935 1.970 0.478 0.664 0.949 0.692 CB 1.441 40 residues pruned to eliminate duplicates Z: 59 42.794 1.995 0.652 0.681 0.983 0.759 CB 1.469 59 residues pruned to eliminate duplicates Z: 75 47.815 2.042 0.718 0.621 0.932 0.568 CB 1.516 75 residues pruned to eliminate duplicates Z: 38 35.860 2.043 0.631 0.682 1.000 0.757 CB 1.497 38 residues pruned to eliminate duplicates Z: 19 25.790 2.011 0.701 0.917 0.944 0.778 CA 1.328 19 residues pruned to eliminate duplicates Z: 39 32.265 1.999 0.592 0.677 0.974 0.579 CB 1.436 39 residues pruned to eliminate duplicates Z: 67 43.696 2.018 0.721 0.640 0.924 0.712 CB 1.469 67 residues pruned to eliminate duplicates Z: 39 32.753 2.026 0.531 0.664 1.000 0.658 CB 1.471 39 residues pruned to eliminate duplicates Z: 39 30.682 1.989 0.596 0.662 0.947 0.737 CB 1.423 39 residues pruned to eliminate duplicates Z: 39 35.988 2.016 0.629 0.709 1.000 0.579 CB 1.471 38 residues pruned to eliminate duplicates Z: 19 28.458 2.057 0.667 0.937 1.000 0.889 CB 1.361 19 residues pruned to eliminate duplicates Z: 35 26.567 1.978 0.549 0.688 0.941 0.618 CB 1.330 35 residues pruned to eliminate duplicates Z: 40 31.878 1.967 0.639 0.661 0.949 0.667 CB 1.438 40 residues pruned to eliminate duplicates Z: 148 78.049 2.178 0.827 0.621 0.939 0.680 CB 1.537 148 residues pruned to eliminate duplicates Z: 69 42.466 1.987 0.677 0.635 0.926 0.647 CB 1.470 69 residues pruned to eliminate duplicates Z: 38 34.008 2.037 0.516 0.739 1.000 0.703 CB 1.461 38 residues pruned to eliminate duplicates Z: 36 36.171 2.097 0.662 0.726 0.971 0.714 CB 1.474 36 residues pruned to eliminate duplicates Z: 38 34.178 2.040 0.565 0.709 1.000 0.703 CB 1.456 38 residues pruned to eliminate duplicates Z: 37 34.440 2.049 0.596 0.718 1.000 0.667 CB 1.441 37 residues pruned to eliminate duplicates Z: 58 35.322 1.930 0.616 0.627 0.947 0.737 CB 1.404 58 residues pruned to eliminate duplicates Z: 63 43.538 2.011 0.683 0.655 1.000 0.742 CB 1.414 63 residues pruned to eliminate duplicates Z: 40 30.987 1.996 0.523 0.667 0.974 0.692 CB 1.435 40 residues pruned to eliminate duplicates Z: 39 34.467 2.028 0.584 0.687 1.000 0.816 CB 1.467 39 residues pruned to eliminate duplicates Z: 66 43.136 1.979 0.674 0.646 1.000 0.631 CB 1.410 66 residues pruned to eliminate duplicates Z: 21 20.226 2.067 0.507 0.490 0.950 0.650 CB 1.544 21 residues pruned to eliminate duplicates Z: 39 33.114 2.017 0.511 0.704 1.000 0.684 CB 1.464 39 residues pruned to eliminate duplicates Z: 38 31.955 2.041 0.502 0.689 0.973 0.703 CB 1.481 38 residues pruned to eliminate duplicates Z: 21 24.016 2.151 0.557 0.547 0.950 0.750 CB 1.612 21 residues pruned to eliminate duplicates Z: 38 33.651 2.036 0.613 0.692 0.946 0.730 CB 1.495 38 residues pruned to eliminate duplicates Z: 39 33.249 1.997 0.578 0.661 1.000 0.579 CA 1.474 39 residues pruned to eliminate duplicates Z: 149 79.955 2.183 0.840 0.604 0.959 0.649 CB 1.545 149 residues pruned to eliminate duplicates Z: 39 32.564 2.023 0.565 0.678 0.974 0.711 CB 1.454 39 residues pruned to eliminate duplicates Z: 40 31.997 1.972 0.598 0.668 0.974 0.744 CB 1.428 40 residues pruned to eliminate duplicates Z: 42 28.436 1.926 0.550 0.622 0.976 0.683 CB 1.359 42 residues pruned to eliminate duplicates Z: 75 60.447 2.266 0.947 0.616 0.919 0.703 CA 1.553 75 residues pruned to eliminate duplicates Z: 12 28.817 2.056 1.311 0.752 1.000 0.818 CA 1.460 12 residues pruned to eliminate duplicates Z: 88 64.196 2.279 0.894 0.595 0.908 0.690 CA 1.604 88 residues pruned to eliminate duplicates Z: 11 32.739 2.158 1.429 0.926 1.000 0.700 CA 1.385 11 residues pruned to eliminate duplicates Z: 66 64.141 2.315 0.957 0.645 0.938 0.738 CB 1.634 67 residues pruned to eliminate duplicates Z: 11 34.108 2.212 1.360 0.903 1.000 0.800 CA 1.473 11 residues pruned to eliminate duplicates Z: 60 62.467 2.328 0.972 0.673 0.949 0.695 CB 1.592 60 residues pruned to eliminate duplicates Z: 12 25.651 2.099 1.334 0.802 0.909 0.636 CB 1.334 12 residues pruned to eliminate duplicates Z: 35 49.485 2.271 1.105 0.768 0.912 0.647 CA 1.536 35 residues pruned to eliminate duplicates Z: 64 62.231 2.312 1.034 0.664 0.889 0.651 CB 1.612 64 residues pruned to eliminate duplicates Z: 11 25.761 2.252 1.392 0.808 0.900 0.800 CB 1.285 11 residues pruned to eliminate duplicates Z: 108 68.977 2.252 0.825 0.597 0.925 0.664 CA 1.600 108 residues pruned to eliminate duplicates Z: 6 6.870 1.637 0.435 0.390 1.000 0.600 C 1.470 6 residues pruned to eliminate duplicates Z: 110 72.747 2.254 0.865 0.612 0.936 0.679 CB 1.592 110 residues pruned to eliminate duplicates Z: 65 57.350 2.293 0.969 0.640 0.906 0.609 CB 1.537 65 residues pruned to eliminate duplicates Z: 38 47.713 2.221 1.053 0.757 0.919 0.568 CA 1.489 38 residues pruned to eliminate duplicates Z: 109 71.754 2.235 0.883 0.612 0.917 0.611 CB 1.610 109 residues pruned to eliminate duplicates Z: 34 55.744 2.290 1.233 0.799 0.939 0.697 CB 1.555 33 residues pruned to eliminate duplicates Z: 18 40.895 2.428 0.936 0.938 0.941 0.765 CA 1.560 18 residues pruned to eliminate duplicates Z: 54 53.092 2.282 0.950 0.609 0.925 0.528 CB 1.597 54 residues pruned to eliminate duplicates Z: 109 73.694 2.244 0.876 0.591 0.944 0.639 CB 1.634 109 residues pruned to eliminate duplicates Z: 18 56.163 2.453 1.263 0.951 1.000 0.529 CB 1.692 18 residues pruned to eliminate duplicates Z: 108 70.974 2.259 0.908 0.590 0.888 0.636 CA 1.645 108 residues pruned to eliminate duplicates Z: 109 76.796 2.258 0.895 0.623 0.935 0.630 CB 1.645 109 residues pruned to eliminate duplicates Z: 65 60.772 2.262 1.027 0.644 0.938 0.562 CB 1.545 65 residues pruned to eliminate duplicates Z: 19 44.559 2.291 1.265 0.906 0.944 0.556 CA 1.524 19 residues pruned to eliminate duplicates Z: 88 64.569 2.291 0.926 0.577 0.897 0.598 CB 1.625 88 residues pruned to eliminate duplicates Z: 97 70.720 2.276 0.885 0.579 0.917 0.646 CA 1.700 97 residues pruned to eliminate duplicates Z: 98 66.662 2.278 0.831 0.576 0.907 0.577 CB 1.663 98 residues pruned to eliminate duplicates Z: 62 62.053 2.301 1.005 0.668 0.951 0.541 CB 1.550 62 residues pruned to eliminate duplicates Z: 69 60.525 2.226 1.046 0.629 0.941 0.529 CB 1.517 69 residues pruned to eliminate duplicates Z: 109 75.550 2.255 0.890 0.603 0.944 0.565 CB 1.637 109 residues pruned to eliminate duplicates Z: 105 74.050 2.221 0.893 0.613 0.962 0.577 CB 1.614 105 residues pruned to eliminate duplicates Z: 66 55.866 2.242 0.931 0.649 0.938 0.600 CB 1.484 66 residues pruned to eliminate duplicates Z: 75 59.197 2.296 0.880 0.569 0.892 0.568 CB 1.673 75 residues pruned to eliminate duplicates Z: 32 33.457 2.274 0.768 0.519 0.935 0.548 CB 1.567 32 residues pruned to eliminate duplicates Z: 107 74.245 2.289 0.890 0.611 0.915 0.660 CB 1.640 107 residues pruned to eliminate duplicates Z: 88 60.063 2.252 0.880 0.581 0.885 0.621 CB 1.590 88 residues pruned to eliminate duplicates Z: 110 69.907 2.242 0.848 0.573 0.927 0.624 CA 1.626 110 residues pruned to eliminate duplicates Z: 52 50.224 2.244 0.997 0.635 0.922 0.569 CB 1.500 52 residues pruned to eliminate duplicates Z: 75 61.584 2.263 0.921 0.612 0.932 0.649 CB 1.589 75 residues pruned to eliminate duplicates Z: 97 69.569 2.270 0.838 0.594 0.948 0.625 CB 1.641 97 residues pruned to eliminate duplicates Z: 80 57.593 2.280 0.911 0.531 0.899 0.620 CB 1.605 80 residues pruned to eliminate duplicates Z: 67 59.733 2.275 0.993 0.652 0.924 0.652 CB 1.524 67 residues pruned to eliminate duplicates Z: 110 72.376 2.244 0.899 0.604 0.917 0.587 CB 1.606 110 residues pruned to eliminate duplicates Z: 44 38.247 2.181 0.905 0.561 0.930 0.651 CB 1.422 44 residues pruned to eliminate duplicates Z: 109 72.952 2.237 0.863 0.602 0.935 0.620 CB 1.635 109 residues pruned to eliminate duplicates Z: 97 65.406 2.274 0.811 0.586 0.917 0.625 CB 1.627 97 residues pruned to eliminate duplicates Z: 60 38.871 2.210 0.776 0.418 0.864 0.559 CB 1.624 60 residues pruned to eliminate duplicates Z: 76 48.851 2.191 0.763 0.521 0.880 0.640 CB 1.625 76 residues pruned to eliminate duplicates Z: 29 28.126 2.194 0.701 0.491 0.857 0.464 CB 1.676 29 residues pruned to eliminate duplicates Z: 68 49.105 2.220 0.813 0.523 0.910 0.597 CB 1.600 68 residues pruned to eliminate duplicates Z: 76 53.045 2.253 0.725 0.528 0.920 0.587 CB 1.665 76 residues pruned to eliminate duplicates Z: 30 25.779 2.211 0.632 0.485 0.862 0.448 CA 1.562 30 residues pruned to eliminate duplicates Z: 24 20.892 2.157 0.844 0.427 0.783 0.391 CA 1.509 24 residues pruned to eliminate duplicates Z: 65 66.251 2.296 1.072 0.654 0.953 0.531 CB 1.582 65 residues pruned to eliminate duplicates Z: 32 31.731 2.298 0.758 0.509 0.903 0.548 CB 1.547 32 residues pruned to eliminate duplicates Z: 66 49.921 2.228 1.044 0.582 0.846 0.523 CB 1.485 66 residues pruned to eliminate duplicates Z: 63 54.055 2.271 0.876 0.583 0.935 0.548 CB 1.590 63 residues pruned to eliminate duplicates Z: 76 54.632 2.251 0.782 0.531 0.920 0.667 CB 1.658 76 residues pruned to eliminate duplicates Z: 28 24.466 2.152 0.530 0.541 0.889 0.444 CA 1.545 28 residues pruned to eliminate duplicates Z: 52 35.764 2.211 0.637 0.464 0.863 0.627 CA 1.664 64 residues pruned to eliminate duplicates Z: 27 25.970 2.146 0.658 0.552 0.885 0.577 CB 1.538 27 residues pruned to eliminate duplicates Z: 15 13.816 2.045 0.700 0.354 0.857 0.571 CA 1.451 15 residues pruned to eliminate duplicates Z: 27 28.662 2.209 0.763 0.504 0.885 0.538 CA 1.625 27 residues pruned to eliminate duplicates Z: 81 53.363 2.214 0.729 0.530 0.925 0.637 CB 1.636 81 residues pruned to eliminate duplicates Z: 76 52.853 2.249 0.794 0.525 0.907 0.640 CB 1.627 76 residues pruned to eliminate duplicates Z: 108 78.537 2.275 0.929 0.608 0.944 0.626 CB 1.655 108 residues pruned to eliminate duplicates Z: 106 67.930 2.236 0.895 0.573 0.924 0.600 CB 1.579 106 residues pruned to eliminate duplicates Z: 108 76.237 2.278 0.898 0.597 0.944 0.626 CB 1.646 108 residues pruned to eliminate duplicates Z: 47 45.361 2.227 0.779 0.551 0.935 0.717 CA 1.718 47 residues pruned to eliminate duplicates Z: 48 41.264 2.209 0.716 0.527 0.915 0.532 CA 1.690 48 residues pruned to eliminate duplicates Z: 52 40.017 2.202 0.733 0.499 0.902 0.608 CA 1.629 52 residues pruned to eliminate duplicates Z: 40 36.593 2.166 0.666 0.591 0.923 0.564 CA 1.612 40 residues pruned to eliminate duplicates Z: 38 39.422 2.180 0.721 0.587 0.946 0.703 CA 1.680 38 residues pruned to eliminate duplicates Z: 37 39.943 2.218 0.807 0.588 0.889 0.611 CA 1.717 37 residues pruned to eliminate duplicates Z: 18 23.636 2.122 1.002 0.440 0.882 0.588 CB 1.626 18 residues pruned to eliminate duplicates Z: 38 42.332 2.203 0.868 0.574 0.946 0.622 CA 1.664 38 residues pruned to eliminate duplicates Z: 109 74.974 2.240 0.881 0.618 0.944 0.611 CB 1.621 109 residues pruned to eliminate duplicates Z: 38 35.425 2.202 0.654 0.571 0.892 0.703 CA 1.675 38 residues pruned to eliminate duplicates Z: 37 45.931 2.229 0.854 0.618 0.972 0.722 CA 1.703 37 residues pruned to eliminate duplicates Z: 20 15.908 2.027 0.844 0.361 0.737 0.474 CB 1.538 20 residues pruned to eliminate duplicates Z: 38 35.978 2.209 0.682 0.551 0.892 0.622 CA 1.698 38 residues pruned to eliminate duplicates Z: 36 35.553 2.178 0.691 0.593 0.886 0.600 CA 1.685 36 residues pruned to eliminate duplicates Z: 37 40.543 2.222 0.697 0.576 0.972 0.639 CB 1.713 37 residues pruned to eliminate duplicates Z: 39 42.379 2.175 0.907 0.582 0.921 0.605 CA 1.663 39 residues pruned to eliminate duplicates Z: 38 35.031 2.136 0.669 0.556 0.919 0.703 CB 1.665 38 residues pruned to eliminate duplicates Z: 38 40.173 2.167 0.783 0.574 0.946 0.703 CB 1.683 38 residues pruned to eliminate duplicates Z: 37 37.706 2.115 0.848 0.596 0.944 0.694 CA 1.554 37 residues pruned to eliminate duplicates Z: 38 42.169 2.196 0.848 0.579 0.973 0.730 CB 1.628 38 residues pruned to eliminate duplicates Z: 37 43.927 2.219 0.808 0.597 0.972 0.722 CB 1.710 37 residues pruned to eliminate duplicates Z: 25 34.382 2.130 0.645 0.685 1.000 0.667 CB 1.691 25 residues pruned to eliminate duplicates Z: 24 33.971 2.141 0.687 0.708 1.000 0.826 CB 1.624 24 residues pruned to eliminate duplicates Z: 48 35.952 2.138 0.642 0.511 0.915 0.553 CB 1.616 48 residues pruned to eliminate duplicates Z: 39 31.225 2.135 0.640 0.500 0.895 0.526 CB 1.617 39 residues pruned to eliminate duplicates Z: 95 61.707 2.245 0.844 0.562 0.894 0.564 CB 1.620 95 residues pruned to eliminate duplicates Z: 37 39.529 2.213 0.799 0.569 0.917 0.611 CA 1.688 37 residues pruned to eliminate duplicates Z: 39 35.279 2.096 0.771 0.553 0.895 0.711 CB 1.636 39 residues pruned to eliminate duplicates Z: 37 39.173 2.176 0.768 0.555 0.944 0.639 CA 1.704 37 residues pruned to eliminate duplicates Z: 40 35.231 2.114 0.811 0.531 0.897 0.615 CB 1.592 40 residues pruned to eliminate duplicates Z: 35 34.802 2.110 0.709 0.562 1.000 0.647 CB 1.558 35 residues pruned to eliminate duplicates Z: 35 41.885 2.167 0.966 0.600 0.941 0.676 CB 1.629 35 residues pruned to eliminate duplicates Z: 40 39.363 2.073 0.928 0.574 0.923 0.564 CB 1.591 40 residues pruned to eliminate duplicates Z: 24 34.086 2.131 0.748 0.662 1.000 0.783 CB 1.643 24 residues pruned to eliminate duplicates Z: 35 44.121 2.208 1.002 0.610 0.912 0.618 CB 1.691 35 residues pruned to eliminate duplicates Z: 26 29.472 2.062 0.637 0.642 1.000 0.600 CB 1.530 26 residues pruned to eliminate duplicates Z: 98 68.084 2.259 0.922 0.571 0.938 0.598 CB 1.585 98 residues pruned to eliminate duplicates Z: 67 42.683 2.040 0.592 0.650 0.970 0.712 CB 1.450 111 residues pruned to eliminate duplicates Z: 38 33.396 2.041 0.607 0.683 1.000 0.676 CA 1.414 Z: 19 15.887 1.909 0.237 0.831 1.000 0.944 CA 1.191 19 residues pruned to eliminate duplicates Z: 38 32.301 2.036 0.590 0.702 0.973 0.730 CA 1.402 38 residues pruned to eliminate duplicates Z: 19 18.296 1.905 0.431 0.897 1.000 0.944 CA 1.133 19 residues pruned to eliminate duplicates Z: 63 44.445 2.055 0.621 0.677 0.952 0.742 CB 1.514 101 residues pruned to eliminate duplicates Z: 76 45.181 2.072 0.642 0.610 0.907 0.693 CB 1.523 76 residues pruned to eliminate duplicates Z: 37 29.690 2.097 0.480 0.699 0.917 0.722 CA 1.450 Z: 16 20.034 2.095 0.345 0.917 1.000 1.000 CA 1.296 16 residues pruned to eliminate duplicates Z: 36 25.259 1.997 0.540 0.675 0.914 0.686 CA 1.292 36 residues pruned to eliminate duplicates Z: 18 19.363 2.071 0.254 0.925 1.000 0.882 CA 1.268 18 residues pruned to eliminate duplicates Z: 37 35.416 2.053 0.679 0.711 1.000 0.750 CB 1.413 37 residues pruned to eliminate duplicates Z: 18 25.629 2.087 0.688 0.924 0.941 0.824 CA 1.316 21 residues pruned to eliminate duplicates Z: 19 28.551 2.071 0.823 0.915 1.000 0.722 CA 1.260 18 residues pruned to eliminate duplicates Z: 19 25.897 2.047 0.774 0.931 1.000 0.944 CA 1.174 19 residues pruned to eliminate duplicates Z: 19 27.554 1.980 0.819 0.911 1.000 0.778 CA 1.278 20 residues pruned to eliminate duplicates Z: 19 29.043 2.049 0.764 0.930 1.000 0.667 CA 1.325 19 residues pruned to eliminate duplicates Z: 25 29.148 2.036 0.812 0.769 0.917 0.750 CA 1.387 24 residues pruned to eliminate duplicates Z: 18 32.569 2.108 0.919 0.920 1.000 0.588 CA 1.375 18 residues pruned to eliminate duplicates Z: 77 50.465 2.096 0.812 0.623 0.895 0.553 CB 1.516 112 residues pruned to eliminate duplicates Z: 40 31.752 2.015 0.715 0.659 0.897 0.590 CB 1.414 Z: 23 34.752 2.081 0.900 0.822 0.955 0.636 CA 1.485 28 residues pruned to eliminate duplicates Z: 6 17.020 2.232 0.804 0.619 1.000 0.800 CB 1.689 6 residues pruned to eliminate duplicates Z: 19 20.801 2.110 0.632 0.524 1.000 0.556 CB 1.389 19 residues pruned to eliminate duplicates Z: 7 13.147 1.866 0.802 0.652 1.000 0.500 CA 1.385 7 residues pruned to eliminate duplicates Z: 33 33.703 2.043 0.826 0.713 0.969 0.562 CA 1.359 31 residues pruned to eliminate duplicates Z: 8 9.622 1.958 0.758 0.510 1.000 0.429 CA 1.047 8 residues pruned to eliminate duplicates Z: 37 39.095 2.083 0.821 0.715 1.000 0.639 CB 1.414 37 residues pruned to eliminate duplicates Z: 6 3.988 1.464 0.760 0.396 0.800 0.000 CA 0.965 6 residues pruned to eliminate duplicates Z: 36 34.372 2.064 0.694 0.713 1.000 0.629 CB 1.369 36 residues pruned to eliminate duplicates Z: 37 34.758 2.089 0.691 0.682 0.944 0.694 CB 1.469 37 residues pruned to eliminate duplicates Z: 6 3.824 1.543 0.953 0.355 0.800 0.600 CA 0.830 6 residues pruned to eliminate duplicates Z: 21 20.893 2.078 0.643 0.529 0.900 0.750 CB 1.478 21 residues pruned to eliminate duplicates Z: 8 10.337 1.986 0.368 0.574 1.000 0.571 CB 1.340 8 residues pruned to eliminate duplicates Z: 79 48.685 2.084 0.751 0.600 0.910 0.590 CB 1.508 116 residues pruned to eliminate duplicates 249 residues left after pruning, divided into chains as follows: A: 4 B: 74 C: 171 CC for partial structure against native data = 44.57 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.528, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.611, Connect. = 0.734 for dens.mod. cycle 2 = 0.300, Contrast = 0.719, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.729, Connect. = 0.766 for dens.mod. cycle 4 = 0.300, Contrast = 0.738, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.740, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.743, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.744, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.744, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.744, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1838 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 412 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 28.924 2.414 0.701 0.910 0.909 0.727 CB 1.657 B: 12 34.419 2.396 0.855 0.910 1.000 0.727 CB 1.655 12 residues pruned to eliminate duplicates C: 13 32.096 2.295 0.789 0.879 1.000 0.667 CB 1.636 12 residues pruned to eliminate duplicates D: 11 37.400 2.539 0.725 0.909 1.000 0.800 CB 1.917 11 residues pruned to eliminate duplicates E: 10 34.424 2.395 1.019 0.905 1.000 0.889 CA 1.689 F: 19 45.395 2.338 0.878 0.898 1.000 0.722 CA 1.744 G: 19 33.944 2.403 0.578 0.931 0.889 0.889 CA 1.659 19 residues pruned to eliminate duplicates H: 10 24.292 2.322 0.899 0.872 0.889 0.889 CA 1.505 10 residues pruned to eliminate duplicates I: 20 35.293 2.306 0.711 0.889 1.000 0.789 CA 1.478 J: 12 31.906 2.400 0.751 0.901 1.000 0.455 CB 1.634 12 residues pruned to eliminate duplicates K: 19 35.918 2.392 0.519 0.930 1.000 0.722 CB 1.630 18 residues pruned to eliminate duplicates L: 81 51.201 2.216 0.705 0.565 0.938 0.525 CB 1.518 43 residues pruned to eliminate duplicates M: 38 25.347 2.100 0.599 0.489 0.865 0.622 CA 1.450 N: 8 28.982 2.555 0.609 0.919 1.000 0.714 CA 1.878 8 residues pruned to eliminate duplicates O: 25 30.279 2.057 0.668 0.685 1.000 0.792 CB 1.520 24 residues pruned to eliminate duplicates P: 18 53.658 2.459 1.093 0.948 1.000 0.882 CB 1.746 18 residues pruned to eliminate duplicates Q: 19 48.105 2.392 1.040 0.939 1.000 0.667 CB 1.614 19 residues pruned to eliminate duplicates R: 20 37.528 2.228 0.972 0.922 0.947 0.632 CB 1.454 20 residues pruned to eliminate duplicates S: 19 48.527 2.331 1.323 0.924 0.944 0.667 CA 1.571 21 residues pruned to eliminate duplicates T: 21 39.108 2.221 0.944 0.865 0.950 0.700 CB 1.562 21 residues pruned to eliminate duplicates U: 20 45.555 2.330 0.954 0.894 1.000 0.789 CA 1.646 20 residues pruned to eliminate duplicates V: 97 67.136 2.269 0.862 0.570 0.938 0.635 CB 1.616 72 residues pruned to eliminate duplicates W: 12 22.734 2.171 0.894 0.833 0.818 0.818 CA 1.529 12 residues pruned to eliminate duplicates X: 18 49.003 2.441 1.019 0.944 1.000 0.647 CB 1.670 18 residues pruned to eliminate duplicates Y: 11 30.636 2.474 0.840 0.879 0.900 0.600 CB 1.715 Z: 18 49.321 2.467 1.114 0.939 0.941 0.647 CB 1.694 18 residues pruned to eliminate duplicates Z: 20 39.998 2.293 1.064 0.895 0.947 0.737 CA 1.466 20 residues pruned to eliminate duplicates Z: 19 50.663 2.367 1.199 0.902 1.000 0.556 CA 1.637 19 residues pruned to eliminate duplicates Z: 12 22.777 2.416 0.387 0.894 0.909 0.818 CA 1.616 12 residues pruned to eliminate duplicates Z: 24 28.984 2.066 0.643 0.667 1.000 0.652 CA 1.526 24 residues pruned to eliminate duplicates Z: 12 24.814 2.148 1.178 0.833 0.818 0.818 CB 1.466 12 residues pruned to eliminate duplicates Z: 11 32.516 2.499 0.782 0.894 0.900 0.800 CB 1.841 11 residues pruned to eliminate duplicates Z: 37 36.781 2.163 0.755 0.568 0.917 0.667 CA 1.649 38 residues pruned to eliminate duplicates Z: 35 26.012 2.134 0.480 0.437 1.000 0.647 CB 1.508 35 residues pruned to eliminate duplicates Z: 11 31.402 2.521 0.626 0.912 1.000 0.900 CA 1.715 11 residues pruned to eliminate duplicates Z: 108 77.038 2.275 0.886 0.610 0.944 0.645 CB 1.656 67 residues pruned to eliminate duplicates Z: 19 45.710 2.271 1.067 0.891 1.000 0.611 CB 1.650 19 residues pruned to eliminate duplicates Z: 12 24.691 2.052 1.077 0.822 0.909 0.818 CA 1.453 12 residues pruned to eliminate duplicates Z: 34 42.482 2.169 0.869 0.654 0.939 0.667 CA 1.683 34 residues pruned to eliminate duplicates Z: 20 38.817 2.277 1.015 0.915 0.947 0.474 CB 1.448 20 residues pruned to eliminate duplicates Z: 76 58.489 2.239 0.804 0.552 0.960 0.653 CB 1.656 75 residues pruned to eliminate duplicates Z: 19 49.346 2.388 1.040 0.948 1.000 0.722 CB 1.648 19 residues pruned to eliminate duplicates Z: 35 26.235 1.963 0.512 0.572 0.941 0.735 CA 1.503 35 residues pruned to eliminate duplicates Z: 18 43.373 2.457 1.037 0.932 0.941 0.706 CA 1.559 18 residues pruned to eliminate duplicates Z: 19 48.616 2.311 1.245 0.921 1.000 0.611 CA 1.554 19 residues pruned to eliminate duplicates Z: 49 37.465 2.125 0.784 0.487 0.938 0.562 CB 1.541 49 residues pruned to eliminate duplicates Z: 19 31.108 2.019 0.871 0.930 1.000 0.611 CB 1.357 Z: 20 43.722 2.278 1.109 0.921 1.000 0.579 CB 1.469 20 residues pruned to eliminate duplicates Z: 12 17.021 1.901 0.497 0.830 1.000 0.727 CB 1.356 12 residues pruned to eliminate duplicates Z: 20 44.278 2.267 1.155 0.943 0.947 0.474 CB 1.521 20 residues pruned to eliminate duplicates Z: 105 68.153 2.225 0.841 0.584 0.942 0.606 CB 1.597 105 residues pruned to eliminate duplicates Z: 11 27.603 2.190 0.951 0.898 1.000 1.000 CA 1.461 11 residues pruned to eliminate duplicates Z: 30 20.185 2.196 0.687 0.330 0.828 0.552 CB 1.472 30 residues pruned to eliminate duplicates Z: 20 35.404 2.299 0.963 0.886 0.947 0.789 CA 1.370 20 residues pruned to eliminate duplicates Z: 19 43.362 2.327 1.312 0.888 0.833 0.389 CA 1.642 19 residues pruned to eliminate duplicates Z: 18 39.670 2.432 0.886 0.932 0.941 0.824 CA 1.556 18 residues pruned to eliminate duplicates Z: 24 25.606 2.044 0.694 0.625 0.913 0.609 CB 1.501 24 residues pruned to eliminate duplicates Z: 13 24.037 2.330 0.972 0.828 0.833 0.750 CA 1.364 13 residues pruned to eliminate duplicates Z: 109 67.214 2.197 0.855 0.568 0.935 0.648 CB 1.590 109 residues pruned to eliminate duplicates Z: 37 26.468 2.114 0.635 0.448 0.944 0.528 CB 1.424 37 residues pruned to eliminate duplicates Z: 38 28.747 2.016 0.422 0.672 0.973 0.676 CB 1.446 20 residues pruned to eliminate duplicates Z: 12 29.632 2.111 1.276 0.905 0.909 0.818 CB 1.456 12 residues pruned to eliminate duplicates Z: 12 18.420 1.892 0.498 0.928 1.000 0.909 CA 1.372 12 residues pruned to eliminate duplicates Z: 12 24.318 2.161 1.209 0.891 0.909 0.545 CA 1.215 12 residues pruned to eliminate duplicates Z: 37 31.705 2.031 0.601 0.682 0.972 0.611 CB 1.414 38 residues pruned to eliminate duplicates Z: 10 24.645 2.142 1.319 0.900 0.889 0.667 CB 1.329 10 residues pruned to eliminate duplicates Z: 11 21.525 1.956 0.558 0.880 1.000 0.800 CA 1.619 11 residues pruned to eliminate duplicates Z: 36 35.700 2.116 0.891 0.570 0.914 0.600 CA 1.542 36 residues pruned to eliminate duplicates Z: 43 38.213 2.118 0.952 0.507 0.905 0.524 CA 1.565 43 residues pruned to eliminate duplicates Z: 11 22.943 2.442 0.380 0.869 0.900 0.800 CB 1.748 11 residues pruned to eliminate duplicates Z: 10 30.056 2.216 1.266 0.919 1.000 0.556 CB 1.406 10 residues pruned to eliminate duplicates Z: 26 25.118 2.175 0.598 0.524 0.880 0.440 CA 1.605 26 residues pruned to eliminate duplicates Z: 19 39.895 2.338 1.010 0.928 1.000 0.722 CA 1.401 19 residues pruned to eliminate duplicates Z: 10 31.720 2.290 1.252 0.922 1.000 0.889 CB 1.442 10 residues pruned to eliminate duplicates Z: 23 26.505 2.124 0.592 0.595 1.000 0.591 CA 1.526 23 residues pruned to eliminate duplicates Z: 18 53.737 2.434 1.219 0.943 1.000 0.588 CB 1.672 18 residues pruned to eliminate duplicates Z: 29 22.647 2.160 0.770 0.360 0.857 0.464 CA 1.518 29 residues pruned to eliminate duplicates Z: 39 27.657 1.968 0.479 0.655 0.974 0.763 CB 1.371 39 residues pruned to eliminate duplicates Z: 28 21.424 2.172 0.593 0.464 0.926 0.667 CB 1.335 28 residues pruned to eliminate duplicates Z: 10 34.994 2.514 1.143 0.901 0.889 0.667 CA 1.739 10 residues pruned to eliminate duplicates Z: 37 28.051 2.013 0.457 0.693 0.944 0.722 CB 1.415 37 residues pruned to eliminate duplicates Z: 38 35.290 2.111 0.651 0.584 0.973 0.622 CA 1.578 38 residues pruned to eliminate duplicates Z: 38 30.466 2.002 0.590 0.641 1.000 0.730 CB 1.380 38 residues pruned to eliminate duplicates Z: 24 32.517 2.057 0.719 0.684 1.000 0.870 CB 1.619 24 residues pruned to eliminate duplicates Z: 14 11.977 1.769 0.204 0.865 1.000 0.769 CA 1.143 14 residues pruned to eliminate duplicates Z: 12 13.889 1.936 0.157 0.898 1.000 0.818 CA 1.338 12 residues pruned to eliminate duplicates Z: 22 27.629 2.261 0.894 0.462 0.857 0.571 CA 1.707 22 residues pruned to eliminate duplicates Z: 39 30.698 1.973 0.619 0.693 0.947 0.711 CB 1.380 39 residues pruned to eliminate duplicates Z: 12 22.592 2.110 1.014 0.818 0.909 0.545 CA 1.338 12 residues pruned to eliminate duplicates Z: 19 26.852 2.022 0.674 0.921 1.000 0.778 CB 1.317 19 residues pruned to eliminate duplicates Z: 7 10.874 1.718 0.740 0.831 1.000 0.667 CA 1.116 7 residues pruned to eliminate duplicates Z: 19 31.541 2.233 0.570 0.932 0.944 0.778 CA 1.569 19 residues pruned to eliminate duplicates Z: 10 29.239 2.250 1.352 0.905 0.889 0.778 CB 1.474 10 residues pruned to eliminate duplicates Z: 107 77.043 2.304 0.930 0.596 0.943 0.660 CB 1.627 105 residues pruned to eliminate duplicates Z: 11 30.150 2.202 1.134 0.877 1.000 0.700 CA 1.474 11 residues pruned to eliminate duplicates Z: 13 16.067 1.878 0.453 0.887 1.000 0.667 CA 1.226 13 residues pruned to eliminate duplicates Z: 83 55.048 2.127 0.941 0.589 0.878 0.598 CA 1.540 83 residues pruned to eliminate duplicates Z: 19 47.801 2.310 1.228 0.909 1.000 0.556 CA 1.553 19 residues pruned to eliminate duplicates Z: 13 16.908 1.816 0.491 0.928 1.000 0.917 CA 1.262 13 residues pruned to eliminate duplicates Z: 11 34.187 2.330 1.232 0.917 1.000 0.700 CA 1.467 11 residues pruned to eliminate duplicates Z: 49 38.726 2.115 0.734 0.515 0.938 0.583 CB 1.601 49 residues pruned to eliminate duplicates Z: 19 47.640 2.293 1.178 0.950 1.000 0.611 CB 1.551 19 residues pruned to eliminate duplicates Z: 18 30.163 1.981 0.835 0.934 1.000 0.588 CA 1.403 18 residues pruned to eliminate duplicates Z: 38 29.961 2.018 0.450 0.686 1.000 0.757 CB 1.420 38 residues pruned to eliminate duplicates Z: 78 46.926 2.172 0.805 0.465 0.896 0.532 CB 1.577 78 residues pruned to eliminate duplicates Z: 12 31.644 2.159 1.358 0.907 0.909 0.909 CA 1.466 12 residues pruned to eliminate duplicates Z: 33 26.510 2.032 0.429 0.725 0.969 0.781 CB 1.360 33 residues pruned to eliminate duplicates Z: 19 29.804 1.975 0.818 0.937 1.000 0.611 CB 1.361 19 residues pruned to eliminate duplicates Z: 18 60.050 2.432 1.467 0.941 1.000 0.529 CB 1.685 18 residues pruned to eliminate duplicates Z: 38 30.185 2.015 0.462 0.705 1.000 0.676 CB 1.398 38 residues pruned to eliminate duplicates Z: 19 50.103 2.328 1.296 0.922 1.000 0.500 CA 1.554 19 residues pruned to eliminate duplicates Z: 14 15.657 1.784 0.510 0.882 1.000 0.846 CA 1.167 14 residues pruned to eliminate duplicates Z: 108 75.731 2.264 0.908 0.598 0.944 0.664 CB 1.635 108 residues pruned to eliminate duplicates Z: 12 26.374 2.352 0.836 0.861 0.909 0.909 CA 1.489 12 residues pruned to eliminate duplicates Z: 11 29.287 2.179 1.100 0.901 1.000 0.700 CB 1.444 11 residues pruned to eliminate duplicates Z: 11 30.576 2.071 1.433 0.915 1.000 0.900 CB 1.356 11 residues pruned to eliminate duplicates Z: 38 31.913 2.016 0.523 0.698 1.000 0.757 CB 1.427 38 residues pruned to eliminate duplicates Z: 80 46.097 2.165 0.768 0.463 0.886 0.532 CB 1.588 80 residues pruned to eliminate duplicates Z: 108 67.467 2.250 0.876 0.563 0.916 0.533 CB 1.588 108 residues pruned to eliminate duplicates Z: 10 25.791 2.269 0.936 0.919 1.000 0.889 CA 1.379 10 residues pruned to eliminate duplicates Z: 23 31.974 2.085 0.731 0.671 1.000 0.727 CB 1.612 23 residues pruned to eliminate duplicates Z: 7 6.194 1.524 0.664 0.865 1.000 0.833 CB 0.731 7 residues pruned to eliminate duplicates Z: 64 60.155 2.271 1.039 0.647 0.937 0.556 CB 1.524 64 residues pruned to eliminate duplicates Z: 18 21.896 1.865 0.769 0.934 0.941 0.588 CA 1.192 Z: 19 56.671 2.357 1.449 0.909 1.000 0.278 CA 1.643 19 residues pruned to eliminate duplicates Z: 18 19.884 1.991 0.341 0.907 1.000 0.706 CA 1.284 18 residues pruned to eliminate duplicates Z: 19 25.310 1.812 0.940 0.915 1.000 0.778 CB 1.199 18 residues pruned to eliminate duplicates Z: 40 30.805 1.961 0.582 0.667 0.949 0.795 CB 1.435 76 residues pruned to eliminate duplicates Z: 108 72.831 2.274 0.885 0.590 0.944 0.636 CB 1.596 108 residues pruned to eliminate duplicates Z: 33 34.626 2.308 0.675 0.529 0.938 0.719 CB 1.642 33 residues pruned to eliminate duplicates Z: 10 32.813 2.289 1.352 0.913 1.000 0.889 CB 1.438 10 residues pruned to eliminate duplicates Z: 46 38.681 2.179 0.652 0.550 0.933 0.578 CA 1.635 46 residues pruned to eliminate duplicates Z: 6 4.586 2.000 -0.341 0.744 1.000 0.800 CB 1.251 Z: 108 72.523 2.265 0.860 0.596 0.935 0.673 CA 1.625 108 residues pruned to eliminate duplicates Z: 19 21.335 1.971 0.587 0.905 0.889 0.500 CB 1.288 Z: 36 42.212 2.206 0.835 0.613 0.971 0.686 CA 1.630 36 residues pruned to eliminate duplicates Z: 11 28.977 2.043 1.372 0.910 1.000 0.800 CB 1.341 11 residues pruned to eliminate duplicates Z: 12 15.678 1.947 0.257 0.930 1.000 0.909 CA 1.351 12 residues pruned to eliminate duplicates Z: 8 4.907 1.621 0.645 0.401 0.857 0.429 CB 0.901 Z: 19 52.140 2.407 1.092 0.959 1.000 0.722 CB 1.672 19 residues pruned to eliminate duplicates Z: 23 33.575 2.138 0.724 0.695 1.000 0.727 CB 1.625 23 residues pruned to eliminate duplicates Z: 19 35.890 2.314 0.890 0.884 0.889 0.833 CA 1.573 19 residues pruned to eliminate duplicates Z: 109 71.633 2.256 0.826 0.602 0.935 0.648 CB 1.624 109 residues pruned to eliminate duplicates Z: 39 36.855 2.097 0.814 0.567 0.947 0.684 CA 1.555 40 residues pruned to eliminate duplicates Z: 11 22.704 1.981 0.641 0.912 1.000 0.800 CA 1.565 12 residues pruned to eliminate duplicates Z: 49 54.517 2.268 1.057 0.666 0.938 0.625 CB 1.542 49 residues pruned to eliminate duplicates Z: 13 19.366 1.831 0.634 0.872 1.000 0.667 CA 1.362 13 residues pruned to eliminate duplicates Z: 7 3.225 1.854 -0.087 0.492 0.833 0.500 CB 0.941 Z: 21 42.304 2.186 0.923 0.938 1.000 0.850 CA 1.566 21 residues pruned to eliminate duplicates Z: 109 76.164 2.265 0.945 0.603 0.954 0.556 CB 1.581 109 residues pruned to eliminate duplicates Z: 67 57.004 2.276 0.928 0.635 0.924 0.712 CB 1.524 67 residues pruned to eliminate duplicates Z: 6 5.686 2.002 0.618 0.480 0.600 0.400 CB 1.335 6 residues pruned to eliminate duplicates Z: 19 45.223 2.324 0.927 0.944 1.000 0.722 CB 1.649 19 residues pruned to eliminate duplicates Z: 6 12.275 1.876 0.723 0.803 1.000 0.800 CA 1.303 Z: 11 17.128 1.960 0.351 0.909 0.900 0.400 CB 1.614 11 residues pruned to eliminate duplicates Z: 11 32.643 2.437 1.000 0.851 0.900 0.600 CA 1.742 11 residues pruned to eliminate duplicates Z: 6 7.741 1.778 0.323 0.837 1.000 0.800 CA 1.101 6 residues pruned to eliminate duplicates Z: 10 30.288 2.276 1.074 0.927 1.000 1.000 CA 1.499 10 residues pruned to eliminate duplicates Z: 14 10.409 2.015 0.454 0.434 0.846 0.462 CA 1.247 14 residues pruned to eliminate duplicates Z: 47 35.422 2.129 0.781 0.535 0.891 0.630 CB 1.492 47 residues pruned to eliminate duplicates Z: 72 59.859 2.177 0.992 0.620 0.930 0.690 CB 1.573 72 residues pruned to eliminate duplicates Z: 18 19.658 1.995 0.556 0.882 0.882 0.765 CA 1.260 18 residues pruned to eliminate duplicates Z: 77 49.284 2.173 0.739 0.507 0.934 0.671 CB 1.591 77 residues pruned to eliminate duplicates Z: 21 25.416 1.999 0.563 0.877 1.000 0.950 CB 1.321 19 residues pruned to eliminate duplicates Z: 11 27.637 2.146 1.036 0.898 1.000 1.000 CA 1.431 11 residues pruned to eliminate duplicates Z: 19 33.901 2.399 0.820 0.917 0.944 0.722 CA 1.368 19 residues pruned to eliminate duplicates Z: 32 28.994 2.273 0.614 0.533 0.903 0.581 CB 1.521 32 residues pruned to eliminate duplicates Z: 108 74.546 2.296 0.885 0.613 0.925 0.617 CB 1.617 109 residues pruned to eliminate duplicates Z: 13 13.762 1.852 0.224 0.896 1.000 0.833 CA 1.256 13 residues pruned to eliminate duplicates Z: 9 18.344 2.083 0.622 0.833 1.000 0.625 CB 1.440 9 residues pruned to eliminate duplicates Z: 35 28.482 1.911 0.869 0.687 0.941 0.559 CB 1.224 25 residues pruned to eliminate duplicates Z: 12 20.060 1.907 0.549 0.917 1.000 0.818 CA 1.445 11 residues pruned to eliminate duplicates Z: 16 15.249 2.048 0.745 0.410 0.867 0.533 CB 1.398 16 residues pruned to eliminate duplicates Z: 108 68.949 2.248 0.783 0.606 0.944 0.701 CA 1.593 108 residues pruned to eliminate duplicates Z: 18 29.207 1.844 1.033 0.949 1.000 0.588 CB 1.304 19 residues pruned to eliminate duplicates Z: 33 30.125 1.974 0.638 0.722 1.000 0.688 CB 1.348 21 residues pruned to eliminate duplicates Z: 19 45.538 2.315 1.195 0.903 0.944 0.556 CB 1.594 19 residues pruned to eliminate duplicates Z: 39 54.198 2.237 1.189 0.766 0.947 0.605 CB 1.498 39 residues pruned to eliminate duplicates Z: 12 22.382 2.086 0.674 0.891 1.000 0.909 CA 1.389 12 residues pruned to eliminate duplicates Z: 8 6.801 1.809 -0.015 0.583 0.857 0.714 C 1.555 7 residues pruned to eliminate duplicates Z: 18 17.353 1.843 0.378 0.925 1.000 0.882 CA 1.163 18 residues pruned to eliminate duplicates Z: 52 49.169 2.235 1.000 0.649 0.882 0.431 CB 1.520 52 residues pruned to eliminate duplicates Z: 57 52.578 2.288 0.850 0.611 0.929 0.714 CA 1.609 57 residues pruned to eliminate duplicates Z: 6 5.217 1.793 0.603 0.677 0.600 0.400 CA 1.150 6 residues pruned to eliminate duplicates Z: 59 44.118 2.173 0.937 0.608 0.845 0.552 CB 1.470 59 residues pruned to eliminate duplicates Z: 12 17.060 1.961 0.290 0.921 1.000 0.909 CA 1.430 12 residues pruned to eliminate duplicates Z: 10 11.002 1.860 0.105 0.921 1.000 0.889 CA 1.256 10 residues pruned to eliminate duplicates Z: 14 12.758 1.893 0.706 0.497 0.846 0.615 CA 1.299 14 residues pruned to eliminate duplicates Z: 28 28.402 2.289 0.626 0.522 0.889 0.519 CB 1.616 28 residues pruned to eliminate duplicates Z: 29 27.571 2.151 0.898 0.405 0.929 0.536 CA 1.518 29 residues pruned to eliminate duplicates Z: 65 59.871 2.312 0.852 0.650 0.953 0.672 CB 1.594 65 residues pruned to eliminate duplicates Z: 7 2.524 1.443 0.354 0.248 0.667 0.333 CB 1.058 Z: 108 73.978 2.237 0.922 0.597 0.963 0.570 CB 1.575 108 residues pruned to eliminate duplicates Z: 7 2.878 1.487 0.461 0.197 0.667 0.333 O 1.164 Z: 109 75.224 2.257 0.890 0.617 0.954 0.685 CB 1.593 109 residues pruned to eliminate duplicates Z: 28 27.358 2.166 0.691 0.496 0.889 0.667 CA 1.623 28 residues pruned to eliminate duplicates Z: 35 25.872 1.896 0.666 0.732 0.971 0.765 CB 1.174 34 residues pruned to eliminate duplicates Z: 9 3.094 1.448 -0.052 0.353 0.750 0.375 CB 1.245 Z: 57 40.449 2.207 0.826 0.464 0.893 0.607 CB 1.559 57 residues pruned to eliminate duplicates Z: 12 21.815 1.896 0.750 0.904 1.000 0.909 CA 1.412 13 residues pruned to eliminate duplicates Z: 33 27.466 1.986 0.530 0.716 0.969 0.812 CB 1.356 32 residues pruned to eliminate duplicates Z: 11 10.373 1.835 0.545 0.602 0.800 0.600 CB 1.312 Z: 7 7.740 1.848 0.058 0.708 1.000 1.000 CB 1.338 Z: 15 10.114 1.643 0.180 0.810 0.929 0.500 CA 1.146 15 residues pruned to eliminate duplicates Z: 10 6.959 1.739 0.310 0.266 0.889 0.444 O 1.495 18 residues pruned to eliminate duplicates Z: 42 35.054 2.186 0.942 0.568 0.854 0.585 CB 1.414 42 residues pruned to eliminate duplicates Z: 18 48.813 2.433 1.223 0.914 1.000 0.471 CA 1.548 18 residues pruned to eliminate duplicates Z: 33 27.547 1.948 0.682 0.731 0.969 0.750 CB 1.246 33 residues pruned to eliminate duplicates Z: 73 51.642 2.214 0.685 0.546 0.931 0.556 CA 1.676 73 residues pruned to eliminate duplicates Z: 19 50.593 2.314 1.410 0.902 0.944 0.500 CA 1.615 19 residues pruned to eliminate duplicates Z: 8 9.525 1.896 0.451 0.705 0.857 0.857 N 1.267 9 residues pruned to eliminate duplicates Z: 17 25.738 1.899 0.942 0.931 1.000 0.500 CB 1.219 17 residues pruned to eliminate duplicates Z: 7 8.594 1.889 0.223 0.647 1.000 0.667 CB 1.323 5 residues pruned to eliminate duplicates Z: 7 5.322 1.790 -0.008 0.716 0.833 0.833 CB 1.208 6 residues pruned to eliminate duplicates Z: 110 71.069 2.227 0.924 0.589 0.927 0.615 CB 1.574 110 residues pruned to eliminate duplicates Z: 7 4.936 1.706 0.100 0.551 0.833 0.667 N 1.225 Z: 22 24.708 1.819 0.871 0.853 0.952 0.762 CB 1.230 22 residues pruned to eliminate duplicates Z: 80 57.436 2.273 0.872 0.551 0.924 0.582 CB 1.563 80 residues pruned to eliminate duplicates Z: 9 5.162 1.624 0.317 0.384 0.875 0.625 CB 1.104 Z: 7 4.412 1.703 -0.018 0.506 0.833 0.833 C 1.285 7 residues pruned to eliminate duplicates Z: 34 28.548 1.946 0.614 0.717 1.000 0.788 CB 1.300 34 residues pruned to eliminate duplicates Z: 12 22.441 1.985 0.945 0.872 1.000 1.000 CA 1.277 12 residues pruned to eliminate duplicates Z: 7 5.430 1.510 0.680 0.689 0.833 0.667 CA 0.882 7 residues pruned to eliminate duplicates Z: 22 14.071 1.790 0.331 0.557 0.905 0.714 CB 1.347 22 residues pruned to eliminate duplicates Z: 18 16.307 1.936 0.678 0.493 0.941 0.706 CB 1.303 19 residues pruned to eliminate duplicates Z: 19 19.755 1.786 0.612 0.902 1.000 0.889 CA 1.154 19 residues pruned to eliminate duplicates Z: 19 35.055 2.303 0.503 0.886 1.000 0.889 CA 1.722 19 residues pruned to eliminate duplicates Z: 19 27.236 1.873 0.938 0.935 0.944 0.444 CB 1.306 19 residues pruned to eliminate duplicates Z: 6 2.860 2.045 0.105 0.442 0.600 0.600 CB 1.002 6 residues pruned to eliminate duplicates Z: 31 41.850 2.166 0.889 0.676 0.967 0.767 CA 1.643 31 residues pruned to eliminate duplicates Z: 35 31.830 2.068 0.831 0.613 0.882 0.706 CA 1.468 35 residues pruned to eliminate duplicates Z: 20 17.646 1.963 0.612 0.575 1.000 0.737 CB 1.191 18 residues pruned to eliminate duplicates Z: 18 17.283 2.000 0.157 0.913 1.000 0.882 CA 1.282 18 residues pruned to eliminate duplicates Z: 19 19.813 1.853 0.654 0.907 1.000 0.833 CA 1.083 19 residues pruned to eliminate duplicates Z: 36 32.157 1.911 0.895 0.734 0.971 0.629 CB 1.253 36 residues pruned to eliminate duplicates Z: 45 36.908 2.100 0.882 0.525 0.955 0.591 CA 1.439 45 residues pruned to eliminate duplicates Z: 108 65.293 2.260 0.788 0.568 0.907 0.645 CB 1.614 108 residues pruned to eliminate duplicates Z: 22 18.649 1.982 0.776 0.553 0.857 0.571 CB 1.280 22 residues pruned to eliminate duplicates Z: 16 15.866 1.920 0.749 0.491 0.933 0.800 CB 1.318 16 residues pruned to eliminate duplicates Z: 19 23.085 1.806 0.847 0.947 1.000 0.556 CA 1.127 19 residues pruned to eliminate duplicates Z: 21 26.351 1.989 0.746 0.786 0.950 0.850 CA 1.389 21 residues pruned to eliminate duplicates Z: 16 13.391 1.829 0.276 0.934 1.000 0.867 CA 1.033 16 residues pruned to eliminate duplicates Z: 26 36.019 2.228 1.018 0.687 0.920 0.720 CB 1.466 26 residues pruned to eliminate duplicates Z: 57 40.696 2.247 0.714 0.448 0.893 0.571 CB 1.668 57 residues pruned to eliminate duplicates Z: 20 12.100 1.979 0.784 0.300 0.737 0.526 CB 1.333 20 residues pruned to eliminate duplicates Z: 11 18.169 1.994 0.411 0.939 1.000 0.800 CA 1.420 11 residues pruned to eliminate duplicates Z: 106 72.066 2.243 0.855 0.596 0.952 0.629 CA 1.619 106 residues pruned to eliminate duplicates Z: 14 18.734 1.947 0.953 0.504 0.923 0.615 CA 1.475 14 residues pruned to eliminate duplicates Z: 108 66.056 2.197 0.861 0.609 0.897 0.579 CB 1.570 108 residues pruned to eliminate duplicates Z: 10 4.742 1.743 0.102 0.466 0.889 0.556 CB 0.959 11 residues pruned to eliminate duplicates Z: 33 38.273 2.243 0.864 0.550 0.938 0.625 CA 1.643 33 residues pruned to eliminate duplicates Z: 6 4.033 1.348 0.563 0.494 0.800 0.600 CA 1.077 6 residues pruned to eliminate duplicates Z: 39 25.019 1.939 0.367 0.660 0.974 0.737 CB 1.356 39 residues pruned to eliminate duplicates Z: 18 17.283 1.835 0.498 0.913 1.000 0.941 CA 1.079 18 residues pruned to eliminate duplicates Z: 15 23.660 2.126 0.990 0.610 0.929 0.214 CB 1.450 15 residues pruned to eliminate duplicates Z: 54 46.101 2.150 1.019 0.629 0.925 0.660 CB 1.398 54 residues pruned to eliminate duplicates Z: 12 11.261 1.756 0.210 0.916 1.000 0.818 CB 1.128 12 residues pruned to eliminate duplicates Z: 9 8.461 1.746 0.048 0.888 1.000 0.875 CA 1.178 9 residues pruned to eliminate duplicates Z: 15 17.075 2.058 0.828 0.472 0.857 0.571 CA 1.456 15 residues pruned to eliminate duplicates Z: 47 36.397 2.110 0.687 0.524 0.913 0.630 CA 1.612 47 residues pruned to eliminate duplicates Z: 37 29.965 2.019 0.525 0.688 0.972 0.778 CB 1.404 34 residues pruned to eliminate duplicates Z: 10 4.828 1.717 0.038 0.431 0.889 0.556 CB 1.090 10 residues pruned to eliminate duplicates Z: 14 13.340 2.092 0.533 0.295 0.923 0.538 CA 1.573 14 residues pruned to eliminate duplicates Z: 19 13.769 1.740 0.250 0.870 1.000 0.944 CA 1.088 19 residues pruned to eliminate duplicates Z: 10 20.437 1.959 0.827 0.876 1.000 0.889 CA 1.384 10 residues pruned to eliminate duplicates Z: 10 22.992 2.245 0.936 0.885 0.889 0.778 CA 1.432 10 residues pruned to eliminate duplicates Z: 38 38.769 2.104 0.801 0.629 0.946 0.676 CA 1.574 38 residues pruned to eliminate duplicates Z: 7 4.404 1.559 -0.109 0.645 1.000 0.333 CB 1.131 Z: 6 3.079 1.411 0.272 0.800 1.000 0.800 CB 0.590 6 residues pruned to eliminate duplicates Z: 20 19.142 2.239 0.558 0.473 0.895 0.421 CB 1.447 20 residues pruned to eliminate duplicates Z: 14 15.574 2.079 0.638 0.518 0.846 0.692 CB 1.473 14 residues pruned to eliminate duplicates 8 1.575 1.249 0.670 0.191 0.429 0.286 C 0.964 ? Z: 69 51.971 2.246 0.745 0.576 0.897 0.603 CA 1.667 69 residues pruned to eliminate duplicates Z: 12 15.779 1.873 0.593 0.834 0.818 0.636 CB 1.461 12 residues pruned to eliminate duplicates Z: 23 19.406 1.791 0.729 0.828 0.955 0.591 CA 1.054 23 residues pruned to eliminate duplicates Z: 96 64.451 2.280 0.738 0.585 0.926 0.632 CB 1.661 96 residues pruned to eliminate duplicates Z: 32 32.613 2.202 0.934 0.526 0.871 0.677 CB 1.539 32 residues pruned to eliminate duplicates Z: 6 5.736 1.503 0.568 0.532 1.000 0.400 CA 1.055 6 residues pruned to eliminate duplicates Z: 57 53.276 2.246 0.994 0.616 0.929 0.661 CB 1.535 57 residues pruned to eliminate duplicates Z: 6 2.146 1.430 0.076 0.401 0.800 0.600 CB 0.865 6 residues pruned to eliminate duplicates Z: 35 29.619 1.921 0.779 0.704 0.971 0.706 CB 1.272 35 residues pruned to eliminate duplicates Z: 13 24.962 2.100 0.866 0.751 1.000 0.750 CA 1.470 13 residues pruned to eliminate duplicates Z: 13 17.537 1.808 0.513 0.908 1.000 0.333 CA 1.315 13 residues pruned to eliminate duplicates Z: 19 19.898 1.802 0.559 0.910 1.000 0.944 CB 1.185 19 residues pruned to eliminate duplicates Z: 49 44.206 2.180 0.854 0.673 0.917 0.729 CB 1.468 49 residues pruned to eliminate duplicates Z: 19 20.634 2.066 0.667 0.484 1.000 0.667 CB 1.435 19 residues pruned to eliminate duplicates Z: 20 15.348 1.907 0.290 0.866 0.947 0.632 CA 1.105 20 residues pruned to eliminate duplicates Z: 15 12.836 1.880 0.281 0.895 1.000 0.786 CA 1.021 15 residues pruned to eliminate duplicates Z: 21 16.220 2.031 0.549 0.370 0.900 0.700 CB 1.473 21 residues pruned to eliminate duplicates Z: 17 14.089 1.886 0.111 0.937 1.000 1.000 CA 1.170 17 residues pruned to eliminate duplicates Z: 14 5.900 1.878 0.123 0.244 0.923 0.538 CB 1.130 14 residues pruned to eliminate duplicates Z: 29 28.310 1.985 0.717 0.599 0.964 0.750 CA 1.481 29 residues pruned to eliminate duplicates Z: 17 26.605 2.173 1.082 0.687 0.875 0.750 CB 1.416 17 residues pruned to eliminate duplicates Z: 6 2.246 1.067 0.620 0.884 1.000 1.000 CA 0.420 Z: 12 21.179 1.830 0.802 0.836 1.000 0.636 CB 1.449 12 residues pruned to eliminate duplicates Z: 12 16.428 1.913 0.490 0.915 0.909 0.636 CA 1.351 12 residues pruned to eliminate duplicates Z: 34 30.315 1.937 0.899 0.722 0.970 0.606 CB 1.211 34 residues pruned to eliminate duplicates Z: 13 4.232 1.449 0.604 0.323 0.833 0.417 CB 0.767 Z: 50 36.758 2.129 0.671 0.522 0.918 0.653 CA 1.572 50 residues pruned to eliminate duplicates Z: 24 21.210 2.015 0.816 0.444 0.870 0.522 CB 1.473 24 residues pruned to eliminate duplicates Z: 28 30.854 2.234 0.703 0.537 0.926 0.704 CA 1.626 28 residues pruned to eliminate duplicates Z: 13 11.849 1.759 0.771 0.519 0.833 0.417 CA 1.294 12 residues pruned to eliminate duplicates Z: 25 25.102 1.910 0.693 0.684 0.958 0.625 CB 1.396 25 residues pruned to eliminate duplicates Z: 9 16.789 1.744 1.146 0.742 1.000 1.000 CB 1.276 Z: 6 2.899 1.452 0.468 0.242 0.800 0.600 CB 1.024 Z: 13 8.604 1.687 0.389 0.470 0.833 0.583 CB 1.310 11 residues pruned to eliminate duplicates Z: 16 22.145 1.954 0.627 0.932 1.000 0.800 CA 1.255 16 residues pruned to eliminate duplicates Z: 36 49.591 2.190 1.054 0.771 0.971 0.714 CB 1.509 36 residues pruned to eliminate duplicates Z: 10 33.396 2.200 1.454 0.894 1.000 0.778 CA 1.479 10 residues pruned to eliminate duplicates Z: 15 16.359 1.818 0.651 0.810 1.000 0.500 CB 1.112 16 residues pruned to eliminate duplicates 7 1.468 1.114 0.942 0.248 0.667 0.667 CB 0.555 ? Using tripeptides from previous cycle as seeds Z: 8 2.415 1.481 0.053 0.329 0.857 0.429 CB 0.823 8 residues pruned to eliminate duplicates Z: 109 74.245 2.282 0.839 0.619 0.944 0.667 CB 1.611 109 residues pruned to eliminate duplicates Z: 76 60.248 2.326 0.793 0.604 0.947 0.667 CB 1.597 76 residues pruned to eliminate duplicates Z: 33 52.416 2.345 1.062 0.773 0.938 0.781 CA 1.606 33 residues pruned to eliminate duplicates Z: 148 77.378 2.189 0.731 0.614 0.959 0.626 CB 1.576 144 residues pruned to eliminate duplicates Z: 10 39.991 2.430 1.368 0.915 1.000 0.556 CA 1.637 10 residues pruned to eliminate duplicates Z: 73 66.348 2.346 0.922 0.623 0.958 0.653 CB 1.611 74 residues pruned to eliminate duplicates Z: 13 24.904 1.980 1.286 0.832 0.833 0.583 CA 1.430 13 residues pruned to eliminate duplicates Z: 108 72.622 2.273 0.877 0.596 0.907 0.636 CB 1.656 108 residues pruned to eliminate duplicates Z: 85 66.661 2.331 0.816 0.598 0.940 0.619 CB 1.665 85 residues pruned to eliminate duplicates Z: 91 64.888 2.306 0.836 0.552 0.944 0.589 CB 1.626 91 residues pruned to eliminate duplicates Z: 76 58.866 2.310 0.809 0.614 0.933 0.653 CB 1.565 76 residues pruned to eliminate duplicates Z: 110 71.367 2.261 0.840 0.603 0.927 0.679 CB 1.607 110 residues pruned to eliminate duplicates Z: 110 69.453 2.258 0.814 0.603 0.927 0.679 CB 1.588 110 residues pruned to eliminate duplicates Z: 34 52.181 2.343 1.001 0.781 0.939 0.818 CA 1.611 34 residues pruned to eliminate duplicates Z: 85 61.545 2.243 0.863 0.617 0.929 0.631 CB 1.550 85 residues pruned to eliminate duplicates Z: 34 55.638 2.374 1.089 0.781 0.939 0.788 CB 1.624 34 residues pruned to eliminate duplicates Z: 108 77.521 2.289 0.888 0.627 0.944 0.664 CB 1.630 108 residues pruned to eliminate duplicates Z: 107 67.051 2.263 0.820 0.609 0.906 0.642 CB 1.574 107 residues pruned to eliminate duplicates Z: 108 72.550 2.275 0.853 0.581 0.935 0.710 CB 1.647 108 residues pruned to eliminate duplicates Z: 75 61.003 2.317 0.813 0.613 0.946 0.662 CB 1.604 75 residues pruned to eliminate duplicates Z: 75 59.794 2.323 0.797 0.613 0.946 0.689 CB 1.581 75 residues pruned to eliminate duplicates Z: 86 65.491 2.322 0.937 0.589 0.918 0.682 CB 1.580 86 residues pruned to eliminate duplicates Z: 79 56.144 2.280 0.804 0.551 0.923 0.590 CB 1.593 79 residues pruned to eliminate duplicates Z: 143 68.348 2.181 0.705 0.587 0.930 0.556 CB 1.526 143 residues pruned to eliminate duplicates Z: 110 72.513 2.270 0.852 0.604 0.936 0.716 CB 1.598 109 residues pruned to eliminate duplicates Z: 20 49.946 2.267 1.254 0.916 1.000 0.579 CA 1.583 20 residues pruned to eliminate duplicates Z: 35 53.827 2.288 1.195 0.740 0.941 0.529 CB 1.575 35 residues pruned to eliminate duplicates Z: 109 73.123 2.267 0.898 0.583 0.926 0.657 CB 1.631 110 residues pruned to eliminate duplicates Z: 20 44.993 2.275 1.157 0.951 0.947 0.579 CB 1.530 20 residues pruned to eliminate duplicates Z: 65 64.677 2.324 0.895 0.661 0.969 0.625 CB 1.632 65 residues pruned to eliminate duplicates Z: 108 73.044 2.274 0.872 0.596 0.935 0.589 CB 1.620 108 residues pruned to eliminate duplicates Z: 35 55.111 2.337 1.115 0.778 0.941 0.618 CB 1.590 35 residues pruned to eliminate duplicates Z: 96 67.467 2.277 0.815 0.563 0.947 0.642 CB 1.663 96 residues pruned to eliminate duplicates Z: 93 70.437 2.334 0.931 0.561 0.946 0.587 CB 1.624 92 residues pruned to eliminate duplicates Z: 6 6.235 2.013 0.353 0.434 0.800 0.400 CB 1.370 6 residues pruned to eliminate duplicates Z: 75 65.212 2.329 0.908 0.613 0.959 0.649 CB 1.597 75 residues pruned to eliminate duplicates Z: 44 34.023 2.223 0.691 0.459 0.930 0.605 CB 1.547 44 residues pruned to eliminate duplicates Z: 142 76.948 2.206 0.810 0.611 0.943 0.638 CB 1.550 142 residues pruned to eliminate duplicates Z: 76 63.576 2.333 0.890 0.613 0.933 0.667 CB 1.602 76 residues pruned to eliminate duplicates Z: 8 5.480 1.528 0.776 0.363 0.857 0.714 CB 1.032 8 residues pruned to eliminate duplicates Z: 56 40.071 2.269 0.686 0.462 0.891 0.527 CB 1.648 56 residues pruned to eliminate duplicates Z: 76 51.682 2.226 0.787 0.520 0.907 0.587 CB 1.623 76 residues pruned to eliminate duplicates Z: 63 59.459 2.326 0.877 0.659 0.935 0.742 CB 1.595 63 residues pruned to eliminate duplicates Z: 110 66.264 2.245 0.828 0.552 0.936 0.624 CB 1.570 110 residues pruned to eliminate duplicates Z: 97 59.884 2.243 0.728 0.559 0.906 0.646 CA 1.643 97 residues pruned to eliminate duplicates Z: 86 69.176 2.304 0.976 0.584 0.929 0.565 CB 1.636 86 residues pruned to eliminate duplicates Z: 75 50.275 2.259 0.692 0.529 0.905 0.581 CB 1.642 75 residues pruned to eliminate duplicates Z: 107 60.170 2.236 0.732 0.532 0.915 0.528 CB 1.598 107 residues pruned to eliminate duplicates Z: 42 36.271 2.271 0.674 0.508 0.902 0.634 CB 1.639 42 residues pruned to eliminate duplicates Z: 106 60.201 2.187 0.803 0.553 0.914 0.571 CB 1.548 106 residues pruned to eliminate duplicates Z: 31 23.478 2.198 0.665 0.445 0.867 0.433 CB 1.430 31 residues pruned to eliminate duplicates Z: 28 24.930 2.237 0.635 0.485 0.815 0.481 CB 1.634 28 residues pruned to eliminate duplicates Z: 76 53.807 2.199 0.846 0.541 0.907 0.653 CB 1.622 76 residues pruned to eliminate duplicates Z: 44 35.739 2.230 0.639 0.489 0.930 0.558 CB 1.621 44 residues pruned to eliminate duplicates Z: 27 30.026 2.331 0.593 0.491 0.962 0.385 CB 1.665 27 residues pruned to eliminate duplicates Z: 67 59.596 2.286 0.880 0.620 0.955 0.621 CB 1.596 67 residues pruned to eliminate duplicates Z: 58 39.969 2.292 0.655 0.445 0.895 0.614 CB 1.650 58 residues pruned to eliminate duplicates Z: 109 71.880 2.278 0.888 0.594 0.917 0.630 CB 1.603 109 residues pruned to eliminate duplicates Z: 111 71.279 2.250 0.900 0.592 0.927 0.645 CB 1.569 111 residues pruned to eliminate duplicates Z: 44 33.625 2.209 0.747 0.444 0.884 0.558 CB 1.594 44 residues pruned to eliminate duplicates Z: 27 28.883 2.294 0.582 0.506 0.923 0.615 CB 1.680 27 residues pruned to eliminate duplicates Z: 27 27.215 2.293 0.517 0.515 0.885 0.615 CB 1.709 27 residues pruned to eliminate duplicates Z: 59 33.468 2.035 0.694 0.525 0.879 0.569 CA 1.415 59 residues pruned to eliminate duplicates Z: 75 52.732 2.263 0.722 0.541 0.919 0.649 CA 1.645 75 residues pruned to eliminate duplicates Z: 28 21.122 2.129 0.363 0.529 0.889 0.741 CB 1.532 28 residues pruned to eliminate duplicates Z: 45 33.734 2.146 0.655 0.522 0.886 0.614 CB 1.581 45 residues pruned to eliminate duplicates Z: 77 50.731 2.192 0.808 0.534 0.908 0.632 CA 1.564 77 residues pruned to eliminate duplicates Z: 17 18.772 2.244 0.587 0.436 0.875 0.625 CB 1.609 17 residues pruned to eliminate duplicates Z: 36 25.699 2.148 0.653 0.475 0.886 0.429 CB 1.416 36 residues pruned to eliminate duplicates Z: 108 69.914 2.272 0.860 0.594 0.897 0.729 CA 1.629 108 residues pruned to eliminate duplicates Z: 35 51.297 2.310 1.040 0.783 0.941 0.647 CA 1.545 35 residues pruned to eliminate duplicates Z: 74 65.430 2.314 0.913 0.623 0.945 0.712 CA 1.629 74 residues pruned to eliminate duplicates Z: 91 61.421 2.283 0.803 0.553 0.922 0.611 CA 1.619 91 residues pruned to eliminate duplicates Z: 37 45.469 2.250 1.084 0.732 0.917 0.750 CA 1.431 37 residues pruned to eliminate duplicates Z: 109 73.876 2.261 0.868 0.601 0.944 0.676 CA 1.619 109 residues pruned to eliminate duplicates Z: 41 47.312 2.232 0.961 0.667 0.950 0.675 CB 1.541 41 residues pruned to eliminate duplicates Z: 65 62.398 2.326 0.952 0.657 0.922 0.703 CB 1.610 65 residues pruned to eliminate duplicates Z: 104 69.629 2.238 0.820 0.614 0.932 0.631 CB 1.622 104 residues pruned to eliminate duplicates Z: 108 74.032 2.271 0.847 0.619 0.925 0.692 CA 1.648 108 residues pruned to eliminate duplicates Z: 68 61.123 2.319 0.888 0.647 0.925 0.687 CB 1.606 68 residues pruned to eliminate duplicates Z: 109 75.016 2.262 0.861 0.624 0.926 0.676 CB 1.647 109 residues pruned to eliminate duplicates Z: 75 68.309 2.302 0.959 0.636 0.959 0.703 CB 1.615 75 residues pruned to eliminate duplicates Z: 15 21.408 2.051 1.126 0.714 0.857 0.571 CB 1.262 15 residues pruned to eliminate duplicates Z: 67 60.935 2.298 0.925 0.643 0.939 0.652 CB 1.578 67 residues pruned to eliminate duplicates Z: 22 32.529 2.240 0.778 0.769 1.000 0.762 CA 1.405 22 residues pruned to eliminate duplicates Z: 108 72.923 2.272 0.809 0.606 0.944 0.673 CA 1.643 108 residues pruned to eliminate duplicates Z: 19 35.549 2.308 0.735 0.885 1.000 0.778 CA 1.510 19 residues pruned to eliminate duplicates Z: 109 75.119 2.262 0.869 0.612 0.944 0.648 CB 1.628 109 residues pruned to eliminate duplicates Z: 110 66.768 2.207 0.842 0.600 0.908 0.569 CB 1.575 110 residues pruned to eliminate duplicates Z: 108 78.835 2.280 0.898 0.620 0.953 0.673 CB 1.649 108 residues pruned to eliminate duplicates Z: 81 59.744 2.239 0.884 0.594 0.913 0.588 CB 1.586 81 residues pruned to eliminate duplicates Z: 19 46.540 2.372 1.113 0.912 1.000 0.889 CA 1.550 19 residues pruned to eliminate duplicates Z: 36 49.711 2.246 1.171 0.749 0.943 0.600 CA 1.464 36 residues pruned to eliminate duplicates Z: 108 71.443 2.266 0.820 0.616 0.916 0.636 CB 1.638 108 residues pruned to eliminate duplicates Z: 108 77.331 2.277 0.909 0.623 0.935 0.682 CB 1.639 108 residues pruned to eliminate duplicates Z: 38 53.305 2.313 1.186 0.733 0.892 0.649 CB 1.577 38 residues pruned to eliminate duplicates Z: 75 62.954 2.297 0.854 0.624 0.946 0.703 CB 1.615 75 residues pruned to eliminate duplicates Z: 53 56.917 2.320 0.913 0.617 0.981 0.596 CB 1.623 53 residues pruned to eliminate duplicates Z: 72 55.538 2.278 0.867 0.575 0.887 0.648 CB 1.624 72 residues pruned to eliminate duplicates Z: 108 78.961 2.274 0.924 0.622 0.944 0.523 CA 1.647 108 residues pruned to eliminate duplicates Z: 19 50.685 2.413 1.301 0.948 1.000 0.611 CA 1.485 19 residues pruned to eliminate duplicates Z: 62 66.142 2.320 1.088 0.687 0.934 0.557 CB 1.576 62 residues pruned to eliminate duplicates Z: 20 52.237 2.422 1.442 0.845 0.947 0.684 CA 1.590 20 residues pruned to eliminate duplicates Z: 66 58.874 2.274 0.937 0.642 0.938 0.646 CB 1.547 66 residues pruned to eliminate duplicates Z: 75 63.435 2.305 0.886 0.615 0.946 0.608 CB 1.608 75 residues pruned to eliminate duplicates Z: 108 76.806 2.263 0.902 0.612 0.953 0.607 CB 1.627 108 residues pruned to eliminate duplicates Z: 7 5.109 1.820 0.266 0.416 0.833 0.500 CB 1.186 7 residues pruned to eliminate duplicates Z: 56 52.075 2.296 0.912 0.586 0.909 0.382 CB 1.620 56 residues pruned to eliminate duplicates Z: 35 32.475 2.276 0.753 0.508 0.882 0.559 CB 1.569 35 residues pruned to eliminate duplicates Z: 109 76.580 2.265 0.911 0.616 0.926 0.657 CB 1.647 109 residues pruned to eliminate duplicates Z: 75 52.621 2.241 0.708 0.538 0.946 0.716 CA 1.628 75 residues pruned to eliminate duplicates Z: 108 77.460 2.280 0.888 0.616 0.935 0.598 CB 1.668 108 residues pruned to eliminate duplicates Z: 68 61.048 2.309 0.927 0.643 0.940 0.627 CB 1.560 68 residues pruned to eliminate duplicates Z: 53 52.808 2.248 1.006 0.659 0.923 0.692 CB 1.518 53 residues pruned to eliminate duplicates Z: 58 37.799 2.203 0.725 0.461 0.842 0.561 CA 1.629 58 residues pruned to eliminate duplicates Z: 109 75.401 2.255 0.910 0.597 0.944 0.528 CB 1.627 109 residues pruned to eliminate duplicates Z: 67 61.885 2.307 0.981 0.644 0.924 0.576 CB 1.576 67 residues pruned to eliminate duplicates Z: 73 66.278 2.325 0.937 0.628 0.931 0.681 CB 1.653 74 residues pruned to eliminate duplicates Z: 6 4.445 1.662 0.562 0.314 0.800 0.800 CA 1.175 6 residues pruned to eliminate duplicates Z: 73 51.074 2.241 0.651 0.544 0.931 0.542 CA 1.676 73 residues pruned to eliminate duplicates Z: 65 64.447 2.304 0.997 0.657 0.953 0.656 CB 1.587 65 residues pruned to eliminate duplicates Z: 66 60.407 2.288 1.038 0.639 0.938 0.677 CB 1.503 66 residues pruned to eliminate duplicates Z: 29 24.100 2.171 0.624 0.486 0.857 0.571 CA 1.528 29 residues pruned to eliminate duplicates Z: 109 76.018 2.262 0.895 0.606 0.935 0.630 CA 1.650 109 residues pruned to eliminate duplicates Z: 25 22.303 2.096 0.647 0.453 0.875 0.458 CB 1.582 25 residues pruned to eliminate duplicates Z: 29 24.096 2.167 0.550 0.495 0.857 0.607 CA 1.589 29 residues pruned to eliminate duplicates Z: 107 76.866 2.285 0.898 0.596 0.953 0.623 CB 1.649 107 residues pruned to eliminate duplicates Z: 87 67.022 2.305 0.908 0.575 0.930 0.616 CA 1.643 87 residues pruned to eliminate duplicates Z: 56 58.533 2.360 0.961 0.612 0.927 0.564 CB 1.654 56 residues pruned to eliminate duplicates Z: 74 54.552 2.259 0.775 0.536 0.918 0.616 CB 1.674 74 residues pruned to eliminate duplicates Z: 108 75.555 2.272 0.866 0.599 0.963 0.654 CA 1.628 108 residues pruned to eliminate duplicates Z: 54 45.517 2.257 0.845 0.467 0.925 0.604 CB 1.680 54 residues pruned to eliminate duplicates Z: 108 75.001 2.276 0.875 0.613 0.935 0.682 CA 1.634 108 residues pruned to eliminate duplicates Z: 49 40.980 2.168 0.726 0.542 0.938 0.688 CA 1.619 49 residues pruned to eliminate duplicates Z: 73 45.410 2.202 0.770 0.495 0.875 0.583 CB 1.576 73 residues pruned to eliminate duplicates Z: 107 72.411 2.256 0.864 0.595 0.925 0.604 CA 1.652 107 residues pruned to eliminate duplicates Z: 108 77.847 2.267 0.892 0.619 0.953 0.598 CB 1.644 108 residues pruned to eliminate duplicates Z: 92 66.513 2.282 0.929 0.570 0.934 0.527 CB 1.585 92 residues pruned to eliminate duplicates Z: 95 64.291 2.269 0.793 0.570 0.926 0.638 CA 1.645 95 residues pruned to eliminate duplicates Z: 47 41.203 2.188 0.695 0.512 0.978 0.696 CA 1.654 47 residues pruned to eliminate duplicates Z: 46 43.101 2.205 0.822 0.548 0.911 0.644 CA 1.674 46 residues pruned to eliminate duplicates Z: 47 36.475 2.180 0.621 0.531 0.891 0.543 CA 1.655 47 residues pruned to eliminate duplicates Z: 73 53.191 2.232 0.716 0.537 0.931 0.583 CA 1.695 73 residues pruned to eliminate duplicates Z: 109 76.468 2.254 0.921 0.607 0.944 0.593 CB 1.625 109 residues pruned to eliminate duplicates Z: 47 37.286 2.150 0.652 0.530 0.935 0.500 CA 1.607 47 residues pruned to eliminate duplicates Z: 84 64.576 2.191 0.976 0.619 0.928 0.542 CB 1.577 84 residues pruned to eliminate duplicates Z: 83 64.803 2.185 0.920 0.636 0.951 0.671 CB 1.579 83 residues pruned to eliminate duplicates Z: 34 39.987 2.181 0.854 0.644 0.939 0.576 CA 1.602 34 residues pruned to eliminate duplicates Z: 38 35.023 2.129 0.734 0.582 0.919 0.676 CA 1.568 38 residues pruned to eliminate duplicates Z: 40 38.822 2.125 0.749 0.584 0.949 0.615 CB 1.627 40 residues pruned to eliminate duplicates Z: 17 19.177 2.145 0.863 0.433 0.875 0.562 CA 1.470 17 residues pruned to eliminate duplicates Z: 39 36.786 2.120 0.775 0.576 0.921 0.711 CA 1.600 39 residues pruned to eliminate duplicates Z: 38 33.757 2.150 0.686 0.555 0.892 0.595 CB 1.627 38 residues pruned to eliminate duplicates Z: 35 39.544 2.152 0.808 0.627 0.912 0.735 CA 1.697 35 residues pruned to eliminate duplicates Z: 38 37.749 2.141 0.817 0.583 0.919 0.703 CB 1.603 38 residues pruned to eliminate duplicates Z: 37 37.421 2.174 0.724 0.561 0.944 0.611 CA 1.661 37 residues pruned to eliminate duplicates Z: 28 28.511 2.036 0.651 0.596 0.963 0.704 CA 1.546 28 residues pruned to eliminate duplicates Z: 47 38.596 2.140 0.769 0.516 0.913 0.609 CA 1.621 47 residues pruned to eliminate duplicates Z: 37 41.115 2.175 0.845 0.606 0.944 0.639 CA 1.634 37 residues pruned to eliminate duplicates Z: 25 31.590 2.047 0.690 0.673 1.000 0.708 CB 1.589 25 residues pruned to eliminate duplicates Z: 37 39.482 2.180 0.798 0.581 0.944 0.667 CA 1.645 37 residues pruned to eliminate duplicates Z: 48 42.867 2.170 0.779 0.544 0.957 0.723 CA 1.620 48 residues pruned to eliminate duplicates Z: 38 36.724 2.148 0.712 0.588 0.946 0.676 CA 1.595 38 residues pruned to eliminate duplicates Z: 108 75.626 2.263 0.965 0.617 0.916 0.607 CB 1.607 108 residues pruned to eliminate duplicates Z: 27 28.629 2.182 0.905 0.443 0.846 0.615 CA 1.692 27 residues pruned to eliminate duplicates Z: 23 36.119 2.297 1.006 0.535 0.955 0.591 CB 1.692 23 residues pruned to eliminate duplicates Z: 48 37.541 2.072 0.773 0.584 0.915 0.745 CA 1.503 48 residues pruned to eliminate duplicates Z: 33 34.174 2.166 0.839 0.634 0.875 0.688 CA 1.529 33 residues pruned to eliminate duplicates Z: 41 24.194 1.948 0.520 0.525 0.900 0.525 CA 1.401 41 residues pruned to eliminate duplicates Z: 76 51.748 2.216 0.749 0.537 0.933 0.627 CB 1.594 76 residues pruned to eliminate duplicates Z: 45 43.441 2.235 0.847 0.570 0.932 0.636 CB 1.591 45 residues pruned to eliminate duplicates Z: 55 43.589 2.281 0.746 0.448 0.944 0.667 CA 1.664 55 residues pruned to eliminate duplicates Z: 19 16.688 2.117 0.787 0.400 0.833 0.333 CA 1.387 19 residues pruned to eliminate duplicates Z: 47 38.085 2.182 0.803 0.515 0.891 0.565 CB 1.577 47 residues pruned to eliminate duplicates Z: 55 36.596 2.047 0.717 0.530 0.944 0.611 CB 1.457 55 residues pruned to eliminate duplicates Z: 78 53.487 2.222 0.729 0.515 0.948 0.610 CB 1.649 78 residues pruned to eliminate duplicates Z: 15 7.771 1.801 0.873 0.173 0.714 0.357 CA 1.281 15 residues pruned to eliminate duplicates Z: 36 35.408 2.138 0.948 0.557 0.857 0.600 CA 1.587 36 residues pruned to eliminate duplicates Z: 47 42.279 2.184 0.783 0.537 0.978 0.587 CA 1.577 47 residues pruned to eliminate duplicates Z: 23 31.455 2.115 0.772 0.715 0.955 0.636 CA 1.544 23 residues pruned to eliminate duplicates Z: 26 29.116 2.008 0.737 0.614 1.000 0.520 CA 1.499 26 residues pruned to eliminate duplicates Z: 25 25.531 2.010 0.771 0.612 0.958 0.583 CA 1.373 25 residues pruned to eliminate duplicates Z: 78 48.543 2.027 0.711 0.604 0.974 0.662 CA 1.482 78 residues pruned to eliminate duplicates Z: 87 46.244 2.094 0.608 0.577 0.930 0.628 CB 1.479 87 residues pruned to eliminate duplicates Z: 106 69.145 2.233 0.938 0.581 0.924 0.629 CB 1.561 106 residues pruned to eliminate duplicates Z: 49 36.479 2.124 0.787 0.509 0.896 0.562 CB 1.535 49 residues pruned to eliminate duplicates Z: 49 39.625 2.110 0.807 0.512 0.958 0.625 CA 1.547 49 residues pruned to eliminate duplicates Z: 24 26.255 2.066 0.636 0.634 0.957 0.609 CA 1.494 24 residues pruned to eliminate duplicates Z: 24 29.125 2.102 0.700 0.664 0.957 0.652 CA 1.526 24 residues pruned to eliminate duplicates Z: 24 26.578 2.050 0.664 0.637 0.957 0.696 CB 1.493 24 residues pruned to eliminate duplicates Z: 122 74.215 2.220 0.855 0.622 0.934 0.669 CB 1.563 122 residues pruned to eliminate duplicates Z: 11 13.774 1.926 0.317 0.914 0.900 0.800 CA 1.350 11 residues pruned to eliminate duplicates Z: 36 24.618 1.946 0.590 0.575 0.914 0.657 CB 1.368 36 residues pruned to eliminate duplicates Z: 23 34.447 2.091 0.854 0.733 1.000 0.727 CB 1.536 23 residues pruned to eliminate duplicates Z: 38 33.843 2.106 0.758 0.531 0.946 0.514 CA 1.541 38 residues pruned to eliminate duplicates Z: 24 27.366 2.042 0.865 0.645 0.913 0.652 CA 1.433 24 residues pruned to eliminate duplicates Z: 23 35.766 2.102 0.956 0.722 1.000 0.727 CA 1.518 23 residues pruned to eliminate duplicates Z: 52 41.431 2.165 0.914 0.499 0.882 0.529 CB 1.589 52 residues pruned to eliminate duplicates Z: 21 23.613 1.880 0.896 0.706 0.900 0.750 CA 1.365 21 residues pruned to eliminate duplicates Z: 74 48.962 2.042 0.747 0.626 0.973 0.671 CA 1.466 74 residues pruned to eliminate duplicates Z: 13 9.843 1.777 0.264 0.810 1.000 0.667 CB 0.966 13 residues pruned to eliminate duplicates Z: 38 28.899 2.022 0.390 0.694 0.973 0.784 CB 1.455 38 residues pruned to eliminate duplicates Z: 11 9.390 1.856 -0.028 0.919 1.000 1.000 CB 1.160 11 residues pruned to eliminate duplicates Z: 10 9.665 1.755 0.153 0.813 1.000 0.889 CA 1.212 10 residues pruned to eliminate duplicates Z: 38 31.021 2.032 0.509 0.690 0.973 0.784 CB 1.436 38 residues pruned to eliminate duplicates Z: 33 21.157 1.978 0.354 0.586 0.844 0.531 CB 1.525 33 residues pruned to eliminate duplicates Z: 37 29.935 2.040 0.462 0.705 0.944 0.667 CB 1.471 37 residues pruned to eliminate duplicates Z: 38 29.909 2.016 0.495 0.678 1.000 0.649 CB 1.385 38 residues pruned to eliminate duplicates Z: 38 32.821 2.022 0.524 0.704 1.000 0.703 CB 1.455 38 residues pruned to eliminate duplicates Z: 19 23.305 2.026 0.461 0.916 1.000 0.833 CA 1.311 19 residues pruned to eliminate duplicates Z: 38 32.414 2.019 0.596 0.689 0.973 0.595 CB 1.429 38 residues pruned to eliminate duplicates Z: 37 32.201 2.048 0.592 0.703 0.944 0.694 CB 1.449 37 residues pruned to eliminate duplicates Z: 22 21.103 1.810 0.621 0.877 0.952 0.762 CA 1.197 22 residues pruned to eliminate duplicates Z: 32 30.946 2.062 0.596 0.739 0.968 0.710 CB 1.408 32 residues pruned to eliminate duplicates Z: 38 31.982 2.034 0.579 0.689 0.946 0.730 CB 1.455 38 residues pruned to eliminate duplicates Z: 18 28.538 2.012 0.805 0.936 1.000 0.647 CB 1.327 18 residues pruned to eliminate duplicates Z: 36 33.483 2.074 0.637 0.723 0.943 0.514 CB 1.446 36 residues pruned to eliminate duplicates Z: 39 33.035 1.971 0.669 0.688 1.000 0.658 CB 1.371 39 residues pruned to eliminate duplicates Z: 38 30.933 2.014 0.489 0.686 1.000 0.595 CB 1.430 38 residues pruned to eliminate duplicates Z: 36 31.008 2.091 0.490 0.726 0.914 0.743 CB 1.501 36 residues pruned to eliminate duplicates Z: 38 29.944 2.001 0.535 0.689 0.946 0.730 CB 1.425 38 residues pruned to eliminate duplicates Z: 37 29.676 2.026 0.469 0.690 0.972 0.694 CB 1.436 37 residues pruned to eliminate duplicates Z: 37 34.282 2.055 0.605 0.719 0.972 0.667 CB 1.463 37 residues pruned to eliminate duplicates Z: 37 31.466 2.052 0.521 0.694 0.972 0.611 CB 1.447 37 residues pruned to eliminate duplicates Z: 38 30.159 1.998 0.519 0.693 0.973 0.676 CA 1.407 38 residues pruned to eliminate duplicates Z: 39 27.736 1.959 0.510 0.647 0.974 0.737 CB 1.363 39 residues pruned to eliminate duplicates Z: 36 30.353 2.075 0.502 0.707 0.943 0.771 CB 1.447 36 residues pruned to eliminate duplicates Z: 36 29.302 2.078 0.442 0.704 0.943 0.629 CB 1.456 36 residues pruned to eliminate duplicates Z: 37 31.897 2.054 0.470 0.702 1.000 0.778 CB 1.465 37 residues pruned to eliminate duplicates Z: 38 30.126 2.023 0.429 0.697 1.000 0.649 CA 1.431 38 residues pruned to eliminate duplicates Z: 38 29.960 2.019 0.510 0.700 0.946 0.811 CB 1.424 38 residues pruned to eliminate duplicates Z: 37 32.258 2.061 0.482 0.697 1.000 0.833 CA 1.470 38 residues pruned to eliminate duplicates Z: 6 3.519 1.576 0.782 0.334 0.600 0.400 CA 1.119 6 residues pruned to eliminate duplicates Z: 37 31.058 2.040 0.468 0.705 1.000 0.611 CB 1.435 37 residues pruned to eliminate duplicates Z: 39 31.038 1.969 0.616 0.668 0.974 0.684 CB 1.391 39 residues pruned to eliminate duplicates Z: 36 32.495 2.079 0.462 0.724 1.000 0.771 CB 1.476 36 residues pruned to eliminate duplicates Z: 37 31.378 2.046 0.536 0.683 0.972 0.722 CB 1.447 37 residues pruned to eliminate duplicates 289 residues left after pruning, divided into chains as follows: A: 36 B: 106 C: 147 CC for partial structure against native data = 50.12 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.518, Connect. = 0.708 for dens.mod. cycle 1 = 0.300, Contrast = 0.599, Connect. = 0.743 for dens.mod. cycle 2 = 0.300, Contrast = 0.710, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.722, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.733, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.737, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.741, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.742, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.744, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.743, Connect. = 0.774 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.40 - 3.47 - 3.02 - 2.74 - 2.54 - 2.39 - 2.26 - 2.16 - 2.08 - 2.01 0.773 0.782 0.723 0.742 0.768 0.735 0.723 0.729 0.683 0.667 0.918 0.902 0.873 0.879 0.914 0.873 0.867 0.880 0.844 0.837 N 2774 2775 2772 2737 2774 2732 2946 2793 2630 2667 Estimated mean FOM = 0.733 Pseudo-free CC = 75.76 % Best trace (cycle 2 with CC 50.23%) was saved as ./2glz-2.0-parrot-hancs/2glz-2.0-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 2.8 - FFTs and peak-searches 9.8 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 699.6 - Tripeptide search 9415.8 - Chain tracing 0.0 - NCS analysis 13.3 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 19:05:30 Total time: 10142.04 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 169.8 Used memory is bytes: 10205304