null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:32:32 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: ./2gb5-2.3-parrot-hancs/2gb5-2.3-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2gb5-2.3-parrot-hancs/2gb5-2.3-parrot-hancs.ins Phases from ./2gb5-2.3-parrot-hancs/2gb5-2.3-parrot-hancs.phi Native data from ./2gb5-2.3-parrot-hancs/2gb5-2.3-parrot-hancs.hkl Listing output to ./2gb5-2.3-parrot-hancs/2gb5-2.3-parrot-hancs.lst Phases output to ./2gb5-2.3-parrot-hancs/2gb5-2.3-parrot-hancs.phs Poly-Ala trace output to ./2gb5-2.3-parrot-hancs/2gb5-2.3-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 2 Allowed origin shift code: 4 26716 Reflections read from file ./2gb5-2.3-parrot-hancs/2gb5-2.3-parrot-hancs.phi 26716 Reflections read from file ./2gb5-2.3-parrot-hancs/2gb5-2.3-parrot-hancs.hkl 26716 Unique data, highest resolution = 2.300 Angstroms Anisotropic scaling: intensities multiplied by -0.000636h^2 +0.000724k^2 +0.000632l^2 +0.000000kl +0.000000hl +0.000000hk 43 Reflections with d > 2.500 and 0 in range 2.500 > d > 2.300 added Density sharpening factor set to 0.30 Fourier grid = 256 x 256 x 37 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.705 = 0.300, Contrast = 0.406, Connect. = 0.753 for dens.mod. cycle 1 = 0.300, Contrast = 0.443, Connect. = 0.746 for dens.mod. cycle 2 = 0.300, Contrast = 0.532, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.559, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.574, Connect. = 0.779 for dens.mod. cycle 5 = 0.300, Contrast = 0.583, Connect. = 0.782 for dens.mod. cycle 6 = 0.300, Contrast = 0.590, Connect. = 0.785 for dens.mod. cycle 7 = 0.300, Contrast = 0.594, Connect. = 0.786 for dens.mod. cycle 8 = 0.300, Contrast = 0.597, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.789 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1647 peaks > 0.5 sigma used to seed fragment search Space for about 647 unique residues taking solvent into account 506 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 20.584 1.850 0.773 0.857 0.867 0.667 CB 1.378 B: 24 26.167 1.835 1.045 0.830 0.957 0.783 CB 1.143 C: 24 29.776 1.936 0.893 0.855 0.957 0.739 CB 1.308 25 residues pruned to eliminate duplicates D: 22 26.226 1.948 0.916 0.863 0.952 0.857 CB 1.182 E: 23 27.909 1.923 1.101 0.833 0.955 0.636 CB 1.158 22 residues pruned to eliminate duplicates F: 19 16.718 1.967 0.742 0.440 0.778 0.500 CB 1.573 G: 16 22.814 1.814 0.946 0.889 0.933 0.800 CB 1.288 15 residues pruned to eliminate duplicates H: 22 23.007 1.807 0.964 0.864 0.810 0.619 CB 1.281 22 residues pruned to eliminate duplicates I: 13 12.386 1.856 0.656 0.547 0.833 0.500 CB 1.333 J: 12 9.986 1.787 0.789 0.445 0.818 0.545 CB 1.218 K: 21 25.817 1.941 1.046 0.873 0.950 0.850 CB 1.114 21 residues pruned to eliminate duplicates L: 14 25.356 1.940 0.837 0.895 0.923 0.769 CB 1.533 14 residues pruned to eliminate duplicates M: 12 7.758 1.648 0.597 0.456 0.909 0.545 CA 1.023 N: 17 10.740 1.748 0.715 0.402 0.812 0.500 CB 1.222 O: 16 28.101 1.822 0.954 0.916 1.000 0.867 CA 1.439 P: 10 6.536 1.864 0.143 0.413 0.778 0.444 CA 1.439 Q: 25 27.922 1.845 0.946 0.855 0.958 0.583 CB 1.222 25 residues pruned to eliminate duplicates R: 23 26.878 1.802 1.052 0.882 0.909 0.727 CB 1.234 23 residues pruned to eliminate duplicates S: 23 25.883 1.942 0.906 0.803 0.955 0.636 CB 1.199 23 residues pruned to eliminate duplicates T: 18 21.436 1.682 0.797 0.919 1.000 0.941 CA 1.212 18 residues pruned to eliminate duplicates U: 12 9.320 1.940 0.321 0.281 0.818 0.364 O 1.715 11 residues pruned to eliminate duplicates V: 10 7.234 1.678 0.949 0.276 0.778 0.444 CB 1.222 W: 10 9.730 1.920 0.500 0.508 0.778 0.667 CA 1.436 10 residues pruned to eliminate duplicates X: 14 16.249 1.841 0.909 0.510 0.923 0.615 CA 1.376 8 residues pruned to eliminate duplicates Y: 22 27.597 1.923 0.871 0.858 0.952 0.524 CA 1.294 22 residues pruned to eliminate duplicates Z: 8 2.335 1.550 0.224 0.289 0.571 0.286 N 1.032 Z: 16 26.665 1.897 1.135 0.805 0.933 0.667 CB 1.396 17 residues pruned to eliminate duplicates Z: 19 15.472 1.818 1.000 0.427 0.778 0.667 CB 1.391 9 residues pruned to eliminate duplicates Z: 23 23.760 1.913 0.718 0.845 0.909 0.818 CB 1.261 23 residues pruned to eliminate duplicates Z: 16 19.088 1.922 0.985 0.511 0.867 0.667 CB 1.474 16 residues pruned to eliminate duplicates Z: 23 20.787 1.881 0.573 0.816 0.955 0.727 CB 1.192 23 residues pruned to eliminate duplicates Z: 23 31.195 1.940 0.914 0.846 1.000 0.864 CB 1.330 23 residues pruned to eliminate duplicates Z: 20 22.407 1.904 0.965 0.458 0.895 0.684 CA 1.603 20 residues pruned to eliminate duplicates Z: 24 25.376 1.889 0.786 0.820 0.957 0.783 CB 1.242 24 residues pruned to eliminate duplicates Z: 15 25.728 1.862 1.052 0.923 0.929 0.714 CA 1.363 15 residues pruned to eliminate duplicates Z: 22 21.201 1.840 1.084 0.819 0.905 0.619 CB 1.011 22 residues pruned to eliminate duplicates Z: 21 23.206 2.011 0.825 0.542 0.850 0.650 CB 1.596 21 residues pruned to eliminate duplicates Z: 21 19.811 1.863 0.317 0.932 1.000 0.900 CB 1.261 21 residues pruned to eliminate duplicates Z: 9 9.163 1.631 0.718 0.623 0.875 0.625 CB 1.176 8 residues pruned to eliminate duplicates Z: 17 26.919 1.783 0.832 0.946 1.000 0.938 CA 1.424 17 residues pruned to eliminate duplicates Z: 29 22.880 1.830 0.598 0.625 0.929 0.714 CA 1.416 13 residues pruned to eliminate duplicates Z: 24 24.482 1.882 0.476 0.859 1.000 0.870 CB 1.352 24 residues pruned to eliminate duplicates Z: 22 27.627 1.952 0.767 0.865 1.000 0.857 CB 1.280 22 residues pruned to eliminate duplicates Z: 15 27.460 1.846 1.033 0.898 1.000 0.929 CA 1.399 17 residues pruned to eliminate duplicates Z: 29 17.900 1.877 0.669 0.347 0.821 0.393 N 1.553 29 residues pruned to eliminate duplicates Z: 7 10.815 1.785 0.890 0.580 0.833 0.667 CB 1.454 Z: 24 25.004 1.891 0.903 0.802 1.000 0.652 CB 1.113 24 residues pruned to eliminate duplicates Z: 11 11.933 1.559 0.605 0.886 0.900 0.700 CB 1.209 Z: 9 4.622 1.725 0.141 0.477 0.625 0.500 CB 1.359 Z: 13 17.995 1.904 0.373 0.916 1.000 1.000 CA 1.403 15 residues pruned to eliminate duplicates Z: 8 5.867 1.661 0.698 0.308 0.714 0.286 N 1.363 8 residues pruned to eliminate duplicates Z: 15 26.652 1.886 1.053 0.902 0.929 0.714 CB 1.413 15 residues pruned to eliminate duplicates Z: 15 22.595 1.815 0.773 0.897 1.000 0.929 CB 1.343 14 residues pruned to eliminate duplicates Z: 25 15.128 1.802 0.635 0.462 0.833 0.542 CB 1.307 Z: 17 22.258 1.723 0.793 0.907 1.000 0.875 CB 1.281 17 residues pruned to eliminate duplicates Z: 7 5.244 1.767 -0.075 0.559 1.000 0.667 CB 1.238 Z: 15 10.003 1.886 0.404 0.307 0.857 0.429 CB 1.459 Z: 11 8.137 1.802 0.367 0.427 0.900 0.600 CA 1.253 Z: 29 22.383 1.919 0.742 0.405 0.857 0.536 CB 1.631 29 residues pruned to eliminate duplicates Z: 13 11.416 1.460 0.580 0.887 1.000 0.583 CB 1.029 11 residues pruned to eliminate duplicates Z: 20 12.919 1.622 0.758 0.508 0.895 0.526 CB 1.152 Z: 9 5.757 1.639 0.783 0.345 0.750 0.625 CB 1.100 Z: 22 20.433 1.981 0.836 0.439 0.810 0.524 CB 1.614 22 residues pruned to eliminate duplicates Z: 17 14.093 1.755 0.923 0.513 0.875 0.688 CB 1.178 13 residues pruned to eliminate duplicates Z: 8 10.808 1.912 0.612 0.848 0.857 0.571 CB 1.147 8 residues pruned to eliminate duplicates Z: 15 20.431 1.831 0.618 0.881 1.000 0.857 CA 1.334 15 residues pruned to eliminate duplicates Z: 22 26.624 1.910 0.922 0.857 1.000 0.762 CB 1.167 22 residues pruned to eliminate duplicates Z: 24 27.233 1.860 1.045 0.840 0.957 0.826 CB 1.165 24 residues pruned to eliminate duplicates Z: 17 24.476 1.740 0.935 0.924 1.000 0.625 CA 1.276 17 residues pruned to eliminate duplicates Z: 31 17.003 1.695 0.659 0.451 0.900 0.567 CB 1.290 16 residues pruned to eliminate duplicates Z: 16 8.348 1.582 0.667 0.455 0.800 0.467 CB 1.070 Z: 20 14.345 1.879 0.040 0.854 0.947 0.789 CB 1.312 20 residues pruned to eliminate duplicates Z: 19 19.531 1.832 0.991 0.572 0.889 0.500 CB 1.325 18 residues pruned to eliminate duplicates Z: 22 24.947 1.959 0.635 0.857 0.952 0.905 CB 1.316 22 residues pruned to eliminate duplicates Z: 14 21.951 1.931 0.574 0.909 1.000 0.923 CA 1.422 14 residues pruned to eliminate duplicates Z: 6 3.136 1.289 0.560 0.530 0.800 0.400 O 0.847 6 residues pruned to eliminate duplicates Z: 22 18.425 1.844 0.635 0.505 0.905 0.571 CA 1.466 24 residues pruned to eliminate duplicates Z: 8 10.783 1.920 0.595 0.483 1.000 0.714 CA 1.354 Z: 6 6.341 1.761 0.763 0.539 0.800 0.400 CB 1.099 6 residues pruned to eliminate duplicates Z: 17 14.360 1.844 0.631 0.465 0.875 0.625 CB 1.414 Z: 17 20.659 1.743 0.670 0.867 1.000 0.750 CB 1.297 16 residues pruned to eliminate duplicates Z: 17 28.336 1.798 0.917 0.927 1.000 0.625 CB 1.440 17 residues pruned to eliminate duplicates Z: 15 12.533 1.805 0.645 0.533 0.857 0.571 CB 1.275 17 residues pruned to eliminate duplicates Z: 9 13.656 1.754 1.043 0.618 0.875 0.750 CA 1.378 6 residues pruned to eliminate duplicates Z: 19 12.812 1.856 0.730 0.383 0.778 0.500 CB 1.369 17 residues pruned to eliminate duplicates Z: 15 26.596 1.877 1.024 0.915 0.929 0.857 CA 1.423 15 residues pruned to eliminate duplicates Z: 39 31.460 1.913 0.903 0.639 0.895 0.737 CB 1.376 45 residues pruned to eliminate duplicates Z: 6 10.366 1.592 0.842 0.731 1.000 0.400 C 1.284 Z: 13 10.572 1.753 0.672 0.530 0.750 0.500 CB 1.347 14 residues pruned to eliminate duplicates Z: 39 24.343 1.817 0.758 0.547 0.868 0.605 CB 1.359 43 residues pruned to eliminate duplicates Z: 25 29.589 1.799 1.103 0.873 0.917 0.792 CB 1.268 25 residues pruned to eliminate duplicates Z: 29 24.511 1.857 0.709 0.642 0.893 0.714 CA 1.432 29 residues pruned to eliminate duplicates Z: 18 10.807 1.720 0.463 0.398 0.882 0.529 CB 1.314 18 residues pruned to eliminate duplicates Z: 20 19.046 1.736 0.613 0.809 0.947 0.632 CB 1.258 20 residues pruned to eliminate duplicates Z: 20 26.564 1.932 0.935 0.917 0.947 0.895 CB 1.214 21 residues pruned to eliminate duplicates Z: 11 12.284 1.837 0.539 0.598 1.000 0.800 CA 1.251 11 residues pruned to eliminate duplicates Z: 15 17.372 1.883 0.919 0.507 0.929 0.643 CB 1.374 17 residues pruned to eliminate duplicates Z: 12 15.699 1.746 0.774 0.623 1.000 0.636 CB 1.361 8 residues pruned to eliminate duplicates Z: 10 10.791 1.862 0.658 0.546 0.889 0.778 CA 1.253 10 residues pruned to eliminate duplicates Z: 13 10.074 1.792 0.549 0.362 0.833 0.583 O 1.459 7 residues pruned to eliminate duplicates Z: 22 14.953 1.784 0.796 0.434 0.905 0.524 CB 1.205 15 residues pruned to eliminate duplicates Z: 14 19.243 1.861 0.541 0.889 1.000 0.846 CA 1.340 14 residues pruned to eliminate duplicates Z: 23 23.615 1.794 0.879 0.875 0.864 0.773 CB 1.258 23 residues pruned to eliminate duplicates Z: 37 26.852 1.894 0.654 0.614 0.917 0.722 CB 1.400 54 residues pruned to eliminate duplicates Z: 23 24.832 1.831 0.641 0.894 1.000 0.909 CB 1.264 23 residues pruned to eliminate duplicates Z: 6 4.368 1.671 0.095 0.833 1.000 0.800 CB 0.801 6 residues pruned to eliminate duplicates Z: 13 12.532 1.826 0.917 0.494 0.917 0.583 CB 1.134 Z: 25 15.618 1.747 0.879 0.411 0.917 0.542 CB 1.163 20 residues pruned to eliminate duplicates Z: 16 26.617 1.808 0.941 0.863 1.000 0.800 CA 1.437 16 residues pruned to eliminate duplicates Z: 11 4.461 1.742 0.349 0.271 0.700 0.400 CB 1.113 Z: 13 6.464 1.691 0.836 0.238 0.667 0.417 CB 1.222 12 residues pruned to eliminate duplicates Z: 6 5.721 1.649 0.588 0.442 0.800 0.600 CA 1.297 6 residues pruned to eliminate duplicates Z: 28 30.978 1.970 1.085 0.520 0.852 0.667 CB 1.669 29 residues pruned to eliminate duplicates Z: 17 13.326 1.758 1.064 0.467 0.875 0.438 CB 1.086 17 residues pruned to eliminate duplicates Z: 18 6.520 1.720 0.348 0.297 0.765 0.412 CB 1.119 18 residues pruned to eliminate duplicates Z: 12 13.117 1.974 0.601 0.557 0.818 0.545 CB 1.446 12 residues pruned to eliminate duplicates Z: 7 9.012 1.666 0.969 0.494 0.833 0.500 CB 1.354 7 residues pruned to eliminate duplicates Z: 16 13.516 1.858 0.063 0.925 1.000 0.867 CB 1.239 16 residues pruned to eliminate duplicates Z: 10 6.272 1.464 0.455 0.700 0.778 0.556 CA 1.051 Z: 6 5.175 1.681 0.152 0.353 1.000 0.400 CB 1.401 Z: 19 23.056 1.605 0.948 0.891 1.000 0.833 CA 1.249 19 residues pruned to eliminate duplicates Z: 21 20.343 1.975 0.356 0.892 0.950 0.800 CB 1.284 21 residues pruned to eliminate duplicates Z: 17 21.995 1.711 0.708 0.827 1.000 0.562 CB 1.418 17 residues pruned to eliminate duplicates Z: 17 15.471 1.912 0.785 0.385 0.812 0.438 CB 1.576 17 residues pruned to eliminate duplicates Z: 19 19.269 1.965 0.709 0.536 0.833 0.500 CA 1.566 19 residues pruned to eliminate duplicates Z: 6 6.125 1.728 0.184 0.485 1.000 0.600 CB 1.359 Z: 11 13.082 1.565 0.659 0.881 1.000 0.900 CB 1.154 11 residues pruned to eliminate duplicates Z: 30 20.404 1.778 0.591 0.610 0.862 0.724 CA 1.400 30 residues pruned to eliminate duplicates Z: 12 8.801 1.825 0.567 0.404 0.818 0.545 CB 1.254 12 residues pruned to eliminate duplicates Z: 20 13.943 1.854 0.754 0.369 0.789 0.421 CB 1.434 12 residues pruned to eliminate duplicates Z: 6 4.491 1.463 0.728 0.488 0.600 0.400 C 1.340 Z: 6 2.666 1.534 -0.024 0.491 0.800 0.600 CB 1.004 Z: 12 7.161 1.652 0.573 0.424 0.727 0.545 CA 1.237 12 residues pruned to eliminate duplicates Z: 17 11.808 1.796 0.697 0.494 0.812 0.562 CB 1.199 17 residues pruned to eliminate duplicates Z: 8 11.703 1.751 0.684 0.653 1.000 0.857 CA 1.301 Z: 13 15.045 1.867 0.767 0.536 0.917 0.500 CB 1.386 14 residues pruned to eliminate duplicates Z: 6 4.025 1.665 0.357 0.328 0.800 0.200 CB 1.203 Z: 11 12.714 1.643 0.872 0.674 0.800 0.500 CA 1.392 10 residues pruned to eliminate duplicates Z: 16 17.405 1.777 0.564 0.753 0.933 0.733 CA 1.383 16 residues pruned to eliminate duplicates Z: 15 11.049 1.764 0.620 0.404 0.929 0.429 CB 1.231 15 residues pruned to eliminate duplicates Z: 17 18.069 1.739 0.667 0.843 0.875 0.688 CA 1.326 17 residues pruned to eliminate duplicates Z: 8 6.886 1.662 0.386 0.721 0.714 0.571 CA 1.296 8 residues pruned to eliminate duplicates Z: 9 10.227 1.648 0.630 0.860 1.000 0.750 CB 0.990 9 residues pruned to eliminate duplicates Z: 8 5.101 1.650 0.418 0.335 0.857 0.429 N 1.151 Z: 27 27.349 1.901 0.788 0.651 0.923 0.577 CB 1.486 27 residues pruned to eliminate duplicates Z: 18 25.774 1.703 1.024 0.930 1.000 0.882 CA 1.268 17 residues pruned to eliminate duplicates Z: 13 8.376 1.638 0.708 0.473 0.833 0.667 CB 1.066 13 residues pruned to eliminate duplicates Z: 16 18.843 1.798 0.568 0.888 0.933 0.800 CA 1.333 16 residues pruned to eliminate duplicates Z: 15 10.049 1.896 0.499 0.449 0.929 0.357 CB 1.072 15 residues pruned to eliminate duplicates Z: 23 21.098 1.862 0.643 0.879 1.000 0.773 CB 1.065 23 residues pruned to eliminate duplicates Z: 11 4.730 1.343 0.632 0.471 0.900 0.600 CB 0.781 6 residues pruned to eliminate duplicates Z: 17 29.241 1.807 0.937 0.944 1.000 0.812 CB 1.446 16 residues pruned to eliminate duplicates Z: 17 17.626 1.812 0.469 0.771 0.938 0.812 CA 1.390 17 residues pruned to eliminate duplicates Z: 13 7.756 1.573 0.733 0.454 0.750 0.500 N 1.148 13 residues pruned to eliminate duplicates Z: 17 13.126 1.787 1.003 0.508 0.750 0.438 CB 1.213 19 residues pruned to eliminate duplicates Z: 12 9.167 1.661 0.793 0.468 0.818 0.545 CB 1.172 Z: 34 24.376 1.931 0.640 0.602 0.939 0.727 CB 1.294 37 residues pruned to eliminate duplicates Z: 15 20.334 1.831 0.643 0.888 1.000 0.786 CB 1.302 15 residues pruned to eliminate duplicates Z: 22 21.993 1.906 0.622 0.830 0.952 0.810 CB 1.226 22 residues pruned to eliminate duplicates Z: 15 21.760 1.801 0.709 0.882 0.929 0.929 CA 1.473 15 residues pruned to eliminate duplicates Z: 10 7.195 1.762 0.719 0.457 0.667 0.333 CB 1.241 12 residues pruned to eliminate duplicates Z: 17 17.860 1.728 0.407 0.906 1.000 0.875 CB 1.306 17 residues pruned to eliminate duplicates Z: 45 32.783 1.922 0.856 0.576 0.932 0.659 CB 1.383 44 residues pruned to eliminate duplicates Z: 7 4.872 1.436 0.559 0.454 0.833 0.500 CB 1.118 Z: 8 3.638 1.508 0.574 0.209 0.714 0.286 N 1.144 Z: 9 5.644 1.626 1.210 0.860 1.000 0.875 CB 0.408 Z: 6 4.592 1.780 0.546 0.468 0.800 0.600 CB 0.964 6 residues pruned to eliminate duplicates Z: 18 14.763 1.882 0.608 0.431 0.941 0.529 CB 1.351 18 residues pruned to eliminate duplicates Z: 8 2.797 1.481 0.513 0.388 0.571 0.286 CB 0.929 Z: 6 3.992 1.635 -0.134 0.605 1.000 0.800 CB 1.141 6 residues pruned to eliminate duplicates Z: 16 6.210 1.619 0.600 0.317 0.667 0.267 CB 1.137 17 residues pruned to eliminate duplicates Z: 7 7.933 1.709 0.794 0.552 1.000 0.667 CA 1.005 7 residues pruned to eliminate duplicates Z: 8 10.550 1.510 0.971 0.734 0.857 0.857 CA 1.267 8 residues pruned to eliminate duplicates Z: 17 24.665 1.723 0.960 0.909 1.000 0.938 CA 1.296 17 residues pruned to eliminate duplicates Z: 20 21.210 1.891 0.748 0.570 0.947 0.684 CB 1.451 28 residues pruned to eliminate duplicates Z: 13 22.718 1.958 0.819 0.866 1.000 0.750 CB 1.348 13 residues pruned to eliminate duplicates Z: 6 3.560 1.662 0.519 0.324 0.800 0.400 CB 0.957 Z: 12 12.886 1.823 0.850 0.440 0.909 0.364 CB 1.348 12 residues pruned to eliminate duplicates Z: 26 29.666 1.862 0.984 0.819 0.960 0.560 CB 1.268 24 residues pruned to eliminate duplicates Z: 12 7.713 1.806 0.289 0.609 0.727 0.545 CB 1.238 12 residues pruned to eliminate duplicates Z: 11 11.523 1.560 0.449 0.907 1.000 0.700 CA 1.146 11 residues pruned to eliminate duplicates Z: 38 28.261 1.892 0.997 0.475 0.946 0.459 CB 1.333 38 residues pruned to eliminate duplicates 6 1.681 1.686 -0.148 0.280 0.600 0.400 CB 1.118 ? Z: 14 21.040 1.863 0.754 0.916 0.846 0.615 CB 1.490 14 residues pruned to eliminate duplicates Z: 18 17.770 1.787 0.967 0.504 0.882 0.765 CA 1.383 16 residues pruned to eliminate duplicates Z: 6 3.605 1.582 0.514 0.306 0.800 0.400 CB 1.044 5 residues pruned to eliminate duplicates Z: 9 8.556 1.631 0.703 0.805 0.625 0.500 CA 1.334 9 residues pruned to eliminate duplicates Z: 12 7.627 1.546 0.602 0.403 1.000 0.545 CB 1.029 Z: 20 11.325 1.770 0.604 0.362 0.842 0.474 CB 1.261 16 residues pruned to eliminate duplicates Z: 15 11.456 1.721 0.623 0.480 0.857 0.500 CB 1.304 15 residues pruned to eliminate duplicates Z: 16 11.449 1.737 0.686 0.451 0.867 0.533 CB 1.224 16 residues pruned to eliminate duplicates Z: 37 13.844 1.634 0.625 0.423 0.750 0.444 CB 1.255 37 residues pruned to eliminate duplicates Z: 17 12.035 1.877 0.698 0.430 0.875 0.438 CB 1.160 17 residues pruned to eliminate duplicates Z: 12 11.602 1.619 0.626 0.533 1.000 0.545 CB 1.287 12 residues pruned to eliminate duplicates Z: 17 14.060 1.809 0.968 0.511 0.812 0.500 CB 1.202 17 residues pruned to eliminate duplicates Z: 17 28.890 1.780 1.111 0.930 1.000 0.562 CA 1.344 18 residues pruned to eliminate duplicates Z: 17 26.099 1.769 0.957 0.925 1.000 0.750 CA 1.322 17 residues pruned to eliminate duplicates Z: 13 7.748 1.498 0.792 0.463 0.750 0.583 CA 1.154 Z: 6 3.136 1.345 0.436 0.479 0.800 0.400 N 0.928 Z: 14 15.004 1.693 0.804 0.552 1.000 0.538 CB 1.295 11 residues pruned to eliminate duplicates Z: 7 3.761 1.463 0.315 0.490 0.833 0.667 CB 0.967 Z: 6 3.472 1.509 -0.084 0.778 1.000 0.800 C 0.879 Z: 8 10.686 1.757 0.590 0.794 0.857 0.857 CA 1.303 8 residues pruned to eliminate duplicates Z: 8 2.208 1.527 0.218 0.480 0.714 0.429 CA 0.641 8 residues pruned to eliminate duplicates Z: 17 28.222 1.798 0.913 0.950 1.000 0.875 CA 1.415 17 residues pruned to eliminate duplicates Z: 34 28.895 1.875 0.933 0.497 0.970 0.606 CB 1.436 38 residues pruned to eliminate duplicates Z: 11 4.962 1.343 0.574 0.460 0.800 0.400 N 0.966 Z: 12 11.441 1.696 0.757 0.576 0.909 0.273 CB 1.183 8 residues pruned to eliminate duplicates Z: 12 10.121 1.734 0.543 0.490 0.909 0.727 CA 1.268 12 residues pruned to eliminate duplicates Z: 7 5.567 1.573 0.152 0.484 1.000 0.667 N 1.275 Z: 18 6.762 1.653 0.538 0.386 0.824 0.529 CB 0.884 13 residues pruned to eliminate duplicates Z: 10 7.586 1.648 0.646 0.316 0.889 0.444 N 1.285 10 residues pruned to eliminate duplicates Z: 14 11.131 1.828 0.570 0.402 0.923 0.615 CB 1.292 14 residues pruned to eliminate duplicates Z: 6 2.988 1.458 0.450 0.195 1.000 0.600 CA 0.909 Z: 6 2.050 1.597 0.155 0.420 0.800 0.600 CB 0.676 Z: 8 11.167 1.651 0.767 0.813 0.857 0.286 CA 1.286 9 residues pruned to eliminate duplicates Z: 10 4.039 1.468 0.225 0.376 0.778 0.556 CB 1.098 Z: 7 4.562 1.702 -0.107 0.718 1.000 0.667 CB 1.006 7 residues pruned to eliminate duplicates Z: 6 5.189 1.446 0.492 0.450 1.000 0.400 CB 1.133 6 residues pruned to eliminate duplicates Z: 17 8.742 1.656 0.669 0.415 0.812 0.500 CB 1.064 15 residues pruned to eliminate duplicates Z: 9 10.698 1.668 0.793 0.697 0.875 0.875 CA 1.207 8 residues pruned to eliminate duplicates Z: 13 9.302 1.720 0.674 0.439 0.833 0.417 CB 1.192 13 residues pruned to eliminate duplicates Z: 12 7.083 1.656 0.220 0.459 0.909 0.364 CB 1.212 6 residues pruned to eliminate duplicates Z: 37 22.723 1.838 0.534 0.701 0.889 0.694 CB 1.258 37 residues pruned to eliminate duplicates Z: 17 12.451 1.847 0.504 0.464 0.875 0.625 CB 1.329 17 residues pruned to eliminate duplicates Z: 11 7.749 1.575 0.694 0.537 0.900 0.700 CB 0.983 Z: 13 8.936 1.684 0.622 0.479 0.833 0.333 CB 1.158 Z: 17 28.841 1.837 1.107 0.869 1.000 0.562 CB 1.361 16 residues pruned to eliminate duplicates Z: 34 23.071 1.812 0.823 0.653 0.939 0.576 CB 1.123 34 residues pruned to eliminate duplicates Z: 14 8.556 1.748 0.546 0.505 0.769 0.385 CB 1.136 11 residues pruned to eliminate duplicates Z: 9 8.726 1.716 1.445 0.322 0.750 0.375 CB 1.192 Z: 8 6.034 1.472 0.640 0.406 1.000 0.429 CA 1.042 7 residues pruned to eliminate duplicates Z: 38 30.248 1.839 0.758 0.629 0.973 0.757 CB 1.400 43 residues pruned to eliminate duplicates Z: 27 27.913 1.787 0.924 0.879 0.962 0.846 CB 1.200 26 residues pruned to eliminate duplicates Z: 17 18.417 1.765 1.009 0.570 0.875 0.562 CB 1.387 16 residues pruned to eliminate duplicates Z: 16 11.454 1.826 0.678 0.399 0.933 0.533 CB 1.150 16 residues pruned to eliminate duplicates 6 0.437 1.555 0.866 0.444 0.600 0.600 CB 0.119 ? Z: 21 22.907 1.897 0.822 0.582 0.900 0.750 CA 1.522 21 residues pruned to eliminate duplicates Z: 10 6.463 1.652 0.221 0.557 0.889 0.444 CB 1.138 8 residues pruned to eliminate duplicates Z: 9 3.134 1.550 0.488 0.339 0.750 0.375 CB 0.764 Z: 18 12.513 1.775 0.544 0.541 0.824 0.706 CB 1.292 18 residues pruned to eliminate duplicates Z: 6 5.639 1.672 -0.006 0.655 1.000 0.800 CB 1.313 6 residues pruned to eliminate duplicates Z: 31 16.757 1.763 0.804 0.520 0.767 0.567 CB 1.230 31 residues pruned to eliminate duplicates Z: 6 2.405 1.295 0.656 0.388 0.800 0.400 CB 0.706 Z: 12 11.238 1.700 0.813 0.505 0.909 0.727 CB 1.203 12 residues pruned to eliminate duplicates Z: 12 13.577 1.729 0.959 0.526 0.909 0.727 CA 1.296 12 residues pruned to eliminate duplicates Z: 13 18.583 1.912 0.772 0.762 1.000 0.833 CA 1.254 13 residues pruned to eliminate duplicates Z: 19 14.776 1.739 0.955 0.496 0.778 0.556 CB 1.323 19 residues pruned to eliminate duplicates Z: 7 3.876 1.474 0.610 0.542 0.667 0.667 CB 0.960 7 residues pruned to eliminate duplicates Z: 11 8.576 1.880 0.461 0.486 0.800 0.600 CB 1.251 11 residues pruned to eliminate duplicates Z: 13 16.742 1.837 0.944 0.600 0.917 0.583 CB 1.342 13 residues pruned to eliminate duplicates Z: 24 13.943 1.818 0.660 0.415 0.870 0.435 CB 1.211 28 residues pruned to eliminate duplicates Z: 35 25.120 1.797 0.843 0.609 0.882 0.588 CB 1.329 35 residues pruned to eliminate duplicates Z: 13 4.957 1.654 0.520 0.281 0.833 0.583 CB 0.875 13 residues pruned to eliminate duplicates Z: 9 4.913 1.429 0.569 0.398 0.750 0.375 CB 1.150 9 residues pruned to eliminate duplicates Z: 12 8.796 1.592 0.501 0.594 0.818 0.727 CB 1.241 12 residues pruned to eliminate duplicates Z: 17 14.920 1.746 0.650 0.540 0.938 0.625 CB 1.329 17 residues pruned to eliminate duplicates Z: 10 2.371 1.279 0.576 0.156 0.667 0.222 N 0.896 6 1.436 1.271 0.404 0.312 0.800 0.400 CB 0.554 ? Z: 9 9.482 1.647 0.616 0.669 0.875 0.375 CA 1.232 9 residues pruned to eliminate duplicates Z: 33 26.035 1.863 0.956 0.488 0.938 0.594 CB 1.364 33 residues pruned to eliminate duplicates Z: 6 3.934 1.530 0.265 0.430 0.800 0.400 CB 1.223 Z: 13 12.975 1.850 0.748 0.558 0.833 0.750 CB 1.314 13 residues pruned to eliminate duplicates Z: 16 14.006 1.899 0.851 0.476 0.867 0.533 CB 1.216 16 residues pruned to eliminate duplicates Z: 42 21.094 1.864 0.597 0.604 0.829 0.610 CB 1.210 36 residues pruned to eliminate duplicates Z: 16 20.283 1.862 1.092 0.534 0.867 0.733 CA 1.501 16 residues pruned to eliminate duplicates Z: 9 6.037 1.509 0.735 0.790 0.625 0.500 CB 1.011 9 residues pruned to eliminate duplicates Z: 10 14.279 1.641 0.631 0.916 1.000 1.000 CA 1.256 12 residues pruned to eliminate duplicates Z: 13 23.743 1.821 0.961 0.894 1.000 0.833 CA 1.377 13 residues pruned to eliminate duplicates Z: 25 19.470 1.828 0.481 0.649 0.917 0.792 CA 1.394 25 residues pruned to eliminate duplicates Z: 14 7.309 1.331 0.278 0.501 1.000 0.615 O 1.191 14 residues pruned to eliminate duplicates Z: 14 4.786 1.396 0.586 0.421 0.692 0.538 CB 0.940 13 residues pruned to eliminate duplicates Z: 6 3.956 1.766 0.536 0.198 0.800 0.200 N 1.168 Z: 15 14.340 1.793 0.754 0.580 0.929 0.643 CB 1.215 15 residues pruned to eliminate duplicates Z: 6 4.816 1.468 0.672 0.484 1.000 1.000 CB 0.892 Z: 7 11.826 1.771 0.892 0.708 1.000 0.833 CA 1.193 7 residues pruned to eliminate duplicates Z: 14 13.660 1.760 0.821 0.461 0.923 0.615 N 1.334 14 residues pruned to eliminate duplicates Z: 13 9.674 1.849 0.594 0.496 0.833 0.750 CB 1.141 13 residues pruned to eliminate duplicates Z: 25 14.638 1.730 1.041 0.431 0.833 0.417 CB 1.091 26 residues pruned to eliminate duplicates Z: 8 2.125 1.308 0.149 0.254 0.857 0.429 N 0.827 Z: 13 11.284 1.748 0.505 0.498 0.917 0.583 CA 1.353 13 residues pruned to eliminate duplicates Z: 29 15.749 1.726 0.739 0.383 0.929 0.393 CB 1.209 29 residues pruned to eliminate duplicates Z: 40 27.793 1.846 0.772 0.656 0.872 0.641 CB 1.351 40 residues pruned to eliminate duplicates Z: 20 22.978 1.853 0.966 0.809 0.947 0.842 CB 1.167 20 residues pruned to eliminate duplicates 6 1.022 1.463 0.206 0.459 0.800 0.600 CB 0.338 ? Z: 6 6.493 1.360 0.650 0.769 1.000 0.600 O 1.020 6 residues pruned to eliminate duplicates Z: 8 2.843 1.323 0.409 0.315 0.857 0.571 CB 0.825 Z: 6 2.450 1.464 0.470 0.296 0.800 0.600 CB 0.800 7 1.584 1.496 0.365 0.083 0.667 0.167 CB 0.814 ? Z: 9 4.566 1.643 -0.011 0.435 0.875 0.500 CB 1.214 9 residues pruned to eliminate duplicates Z: 8 7.646 1.585 0.619 0.803 0.714 0.714 CA 1.210 8 residues pruned to eliminate duplicates Z: 20 11.154 1.636 0.440 0.369 0.947 0.474 N 1.319 15 residues pruned to eliminate duplicates Z: 10 12.748 1.852 0.715 0.646 0.889 0.778 CB 1.313 10 residues pruned to eliminate duplicates Z: 12 6.637 1.607 0.220 0.526 0.818 0.727 CB 1.216 12 residues pruned to eliminate duplicates Z: 40 23.030 1.775 0.687 0.575 0.897 0.692 CB 1.277 40 residues pruned to eliminate duplicates Z: 10 5.510 1.546 0.327 0.483 0.778 0.556 CB 1.171 10 residues pruned to eliminate duplicates Z: 15 7.078 1.564 0.511 0.339 0.929 0.500 CB 1.027 12 residues pruned to eliminate duplicates Z: 33 21.486 1.837 0.575 0.573 0.906 0.719 CB 1.350 33 residues pruned to eliminate duplicates Z: 8 4.661 1.369 0.880 0.413 0.857 0.429 N 0.875 8 residues pruned to eliminate duplicates Z: 9 3.431 1.392 0.472 0.290 0.750 0.375 N 1.000 9 residues pruned to eliminate duplicates 7 1.860 1.484 0.049 0.393 0.500 0.333 N 1.093 ? Z: 15 4.841 1.528 0.627 0.361 0.714 0.429 CB 0.846 Z: 6 2.227 1.246 0.161 0.443 0.800 0.400 N 0.913 Z: 15 7.040 1.489 0.566 0.428 0.857 0.571 CB 1.014 15 residues pruned to eliminate duplicates Z: 25 21.983 1.795 0.680 0.812 0.917 0.792 CB 1.237 25 residues pruned to eliminate duplicates Z: 9 4.659 1.514 0.222 0.445 0.875 0.625 CB 1.076 Z: 20 7.292 1.676 0.639 0.366 0.789 0.474 CB 0.891 18 residues pruned to eliminate duplicates Z: 16 24.708 1.747 1.098 0.816 0.933 0.667 CA 1.417 16 residues pruned to eliminate duplicates Z: 20 13.091 1.768 0.889 0.396 0.737 0.316 CA 1.362 20 residues pruned to eliminate duplicates Z: 7 3.633 1.515 0.254 0.584 0.833 0.667 N 0.864 Z: 9 3.713 1.572 0.509 0.416 0.875 0.750 CB 0.690 8 residues pruned to eliminate duplicates Z: 9 2.925 1.506 0.500 0.321 0.750 0.250 CB 0.744 9 residues pruned to eliminate duplicates Z: 6 2.869 1.488 0.634 0.392 0.800 0.400 CB 0.739 6 residues pruned to eliminate duplicates Z: 38 25.467 1.881 0.740 0.581 0.865 0.595 CB 1.369 38 residues pruned to eliminate duplicates 416 residues left after pruning, divided into chains as follows: A: 13 B: 8 C: 13 D: 14 E: 44 F: 28 G: 29 H: 42 I: 11 J: 45 K: 15 L: 15 M: 13 N: 19 O: 18 P: 19 Q: 70 CC for partial structure against native data = 38.10 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.437, Connect. = 0.745 for dens.mod. cycle 1 = 0.300, Contrast = 0.509, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.600, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.611, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.622, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.626, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.630, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.634, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1787 peaks > 0.5 sigma used to seed fragment search Space for about 647 unique residues taking solvent into account 503 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 29.978 1.927 0.953 0.867 0.957 0.739 CB 1.270 B: 20 28.746 2.012 0.849 0.911 1.000 0.789 CB 1.256 20 residues pruned to eliminate duplicates C: 14 29.583 1.994 1.165 0.874 1.000 0.846 CB 1.384 D: 21 26.950 1.975 1.046 0.836 0.900 0.750 CB 1.241 21 residues pruned to eliminate duplicates E: 23 26.843 1.996 0.880 0.863 0.909 0.773 CB 1.231 F: 25 25.318 1.888 0.879 0.817 0.917 0.708 CB 1.207 23 residues pruned to eliminate duplicates G: 22 24.138 1.962 0.786 0.839 0.952 0.762 CB 1.179 22 residues pruned to eliminate duplicates H: 24 23.302 1.900 0.937 0.856 0.913 0.652 CB 1.066 24 residues pruned to eliminate duplicates I: 21 26.450 2.037 0.881 0.827 0.900 0.750 CB 1.293 21 residues pruned to eliminate duplicates J: 21 29.426 2.036 0.963 0.926 0.950 0.650 CB 1.216 23 residues pruned to eliminate duplicates K: 17 23.173 1.802 0.869 0.889 0.938 0.875 CA 1.321 17 residues pruned to eliminate duplicates L: 22 13.025 1.871 0.583 0.356 0.857 0.524 CB 1.307 M: 12 14.550 1.939 0.619 0.484 0.909 0.818 CA 1.561 N: 19 15.883 1.966 0.585 0.452 0.778 0.500 CA 1.623 O: 29 20.639 1.962 0.712 0.409 0.821 0.536 CB 1.555 19 residues pruned to eliminate duplicates P: 23 24.717 1.973 0.678 0.849 0.955 0.682 CB 1.236 23 residues pruned to eliminate duplicates Q: 14 24.413 2.007 0.996 0.832 0.923 0.769 CB 1.374 14 residues pruned to eliminate duplicates R: 14 23.484 2.027 0.770 0.868 0.923 0.846 CB 1.438 14 residues pruned to eliminate duplicates S: 21 28.137 1.955 1.019 0.841 0.900 0.700 CB 1.321 21 residues pruned to eliminate duplicates T: 18 27.704 1.865 0.695 0.940 1.000 0.882 CA 1.475 U: 17 19.062 2.016 0.584 0.548 0.875 0.500 CB 1.627 17 residues pruned to eliminate duplicates V: 16 20.008 1.859 0.683 0.836 0.933 0.733 CB 1.324 W: 16 16.898 2.028 0.337 0.591 0.933 0.600 CA 1.580 X: 7 4.110 1.539 0.438 0.322 0.833 0.500 CB 1.106 Y: 32 23.165 1.957 0.803 0.434 0.871 0.452 CB 1.449 29 residues pruned to eliminate duplicates Z: 19 23.684 1.782 0.722 0.921 0.944 0.889 CA 1.356 18 residues pruned to eliminate duplicates Z: 28 24.003 1.946 0.700 0.508 0.963 0.593 CB 1.439 28 residues pruned to eliminate duplicates Z: 19 25.183 1.774 0.793 0.867 0.944 0.722 CA 1.445 19 residues pruned to eliminate duplicates Z: 16 14.459 1.920 0.616 0.440 0.933 0.533 CB 1.372 16 residues pruned to eliminate duplicates Z: 23 25.027 1.998 0.613 0.834 1.000 0.818 CB 1.242 23 residues pruned to eliminate duplicates Z: 21 28.962 2.000 0.951 0.926 0.950 0.600 CB 1.225 21 residues pruned to eliminate duplicates Z: 22 24.579 1.954 0.883 0.841 0.905 0.667 CB 1.201 22 residues pruned to eliminate duplicates Z: 23 21.054 1.858 0.565 0.888 0.864 0.727 CB 1.288 23 residues pruned to eliminate duplicates Z: 16 26.418 1.950 1.071 0.822 0.933 0.733 CA 1.369 16 residues pruned to eliminate duplicates Z: 19 9.785 1.754 0.410 0.356 0.833 0.611 CB 1.307 19 residues pruned to eliminate duplicates Z: 12 10.424 1.630 0.528 0.609 1.000 0.909 CB 1.138 Z: 19 18.962 1.997 0.576 0.465 0.889 0.444 CB 1.656 19 residues pruned to eliminate duplicates Z: 15 24.014 1.975 0.773 0.912 1.000 0.929 CA 1.298 15 residues pruned to eliminate duplicates Z: 44 23.797 1.960 0.583 0.522 0.814 0.744 CB 1.405 36 residues pruned to eliminate duplicates Z: 19 19.433 1.784 0.873 0.510 0.944 0.722 CB 1.437 Z: 14 11.644 1.841 0.493 0.495 0.923 0.462 CA 1.278 Z: 13 15.582 1.864 0.412 0.895 1.000 0.917 CB 1.225 13 residues pruned to eliminate duplicates Z: 26 20.856 1.911 0.626 0.660 0.880 0.720 CA 1.315 16 residues pruned to eliminate duplicates Z: 34 26.932 1.978 0.763 0.478 0.939 0.576 CB 1.464 16 residues pruned to eliminate duplicates Z: 14 27.049 1.996 1.085 0.917 1.000 0.923 CA 1.272 14 residues pruned to eliminate duplicates Z: 44 25.266 1.938 0.544 0.543 0.884 0.674 CB 1.397 43 residues pruned to eliminate duplicates Z: 19 29.919 1.833 0.789 0.925 1.000 0.889 CA 1.509 19 residues pruned to eliminate duplicates Z: 17 21.963 2.052 0.689 0.617 0.875 0.750 CB 1.622 17 residues pruned to eliminate duplicates Z: 13 28.681 1.987 0.905 0.913 1.000 0.917 CB 1.549 15 residues pruned to eliminate duplicates Z: 22 23.793 1.939 0.508 0.929 0.952 0.857 CB 1.306 22 residues pruned to eliminate duplicates Z: 6 3.020 1.777 0.270 0.285 0.600 0.400 N 1.271 Z: 15 21.460 2.031 0.659 0.600 1.000 0.786 CA 1.547 15 residues pruned to eliminate duplicates Z: 18 14.612 1.962 0.704 0.446 0.824 0.647 CB 1.361 18 residues pruned to eliminate duplicates Z: 15 9.788 1.825 0.676 0.314 0.786 0.429 CB 1.338 Z: 25 25.674 1.889 0.724 0.851 0.917 0.792 CB 1.299 22 residues pruned to eliminate duplicates Z: 11 13.804 1.685 0.575 0.894 1.000 0.900 CB 1.181 Z: 28 19.115 2.026 0.503 0.538 0.852 0.593 CB 1.367 28 residues pruned to eliminate duplicates Z: 14 23.160 1.964 0.694 0.898 1.000 0.923 CA 1.381 14 residues pruned to eliminate duplicates Z: 12 12.197 1.619 0.425 0.883 1.000 0.909 CB 1.152 11 residues pruned to eliminate duplicates Z: 18 29.705 1.882 0.794 0.897 1.000 0.647 CB 1.528 18 residues pruned to eliminate duplicates Z: 29 24.672 1.977 0.608 0.502 0.964 0.536 CB 1.519 32 residues pruned to eliminate duplicates Z: 18 17.623 2.017 0.499 0.494 0.941 0.529 CA 1.511 18 residues pruned to eliminate duplicates Z: 9 5.866 1.576 0.589 0.695 0.625 0.375 CA 1.109 Z: 7 4.866 1.673 0.121 0.694 0.667 0.667 CB 1.330 7 residues pruned to eliminate duplicates Z: 36 28.853 1.916 0.729 0.689 0.943 0.629 CB 1.313 36 residues pruned to eliminate duplicates Z: 19 31.448 1.843 0.891 0.938 1.000 0.889 CA 1.479 19 residues pruned to eliminate duplicates Z: 30 23.582 1.986 0.664 0.480 0.897 0.517 CB 1.507 30 residues pruned to eliminate duplicates Z: 19 28.701 1.795 0.945 0.912 0.944 0.556 CB 1.453 20 residues pruned to eliminate duplicates Z: 7 3.509 1.429 0.353 0.369 0.833 0.500 CB 1.023 Z: 14 25.899 1.975 0.808 0.827 0.923 0.846 CA 1.643 14 residues pruned to eliminate duplicates Z: 16 9.189 1.736 0.748 0.416 0.733 0.600 CB 1.164 Z: 15 9.994 1.746 0.325 0.464 0.929 0.429 CB 1.291 Z: 21 23.233 2.021 0.408 0.892 0.950 0.950 CB 1.381 21 residues pruned to eliminate duplicates Z: 18 25.312 1.877 0.648 0.883 0.941 0.412 CA 1.525 18 residues pruned to eliminate duplicates Z: 30 15.598 1.905 0.605 0.360 0.793 0.483 CB 1.389 24 residues pruned to eliminate duplicates Z: 28 28.276 2.020 0.786 0.611 0.889 0.667 CB 1.526 33 residues pruned to eliminate duplicates Z: 9 7.043 1.736 0.752 0.391 0.875 0.375 N 1.051 6 residues pruned to eliminate duplicates Z: 37 33.584 2.003 0.779 0.631 0.917 0.694 CB 1.515 45 residues pruned to eliminate duplicates Z: 43 28.656 1.948 0.700 0.594 0.929 0.667 CB 1.314 43 residues pruned to eliminate duplicates Z: 6 4.213 1.344 0.291 0.744 0.800 0.600 CB 1.092 Z: 23 20.904 1.941 0.418 0.877 0.955 0.773 CB 1.232 23 residues pruned to eliminate duplicates Z: 6 3.166 1.619 0.563 0.429 0.600 0.600 CB 1.003 Z: 23 23.050 1.943 0.452 0.870 1.000 0.864 CB 1.271 23 residues pruned to eliminate duplicates Z: 30 27.053 1.956 0.733 0.665 0.931 0.690 CB 1.366 30 residues pruned to eliminate duplicates Z: 29 19.302 1.950 0.622 0.434 0.893 0.536 CB 1.382 29 residues pruned to eliminate duplicates Z: 16 24.804 1.890 0.984 0.866 0.933 0.733 CB 1.340 16 residues pruned to eliminate duplicates Z: 13 12.703 1.536 0.748 0.874 0.917 0.750 CB 1.084 12 residues pruned to eliminate duplicates Z: 20 15.911 1.883 0.656 0.479 0.842 0.632 CB 1.420 18 residues pruned to eliminate duplicates Z: 25 20.525 1.797 0.807 0.518 0.958 0.583 CB 1.323 19 residues pruned to eliminate duplicates Z: 21 28.021 1.997 0.716 0.902 0.950 0.850 CB 1.373 21 residues pruned to eliminate duplicates Z: 14 21.749 1.937 0.679 0.869 1.000 0.846 CA 1.354 14 residues pruned to eliminate duplicates Z: 19 24.325 1.751 0.750 0.917 1.000 0.778 CA 1.321 19 residues pruned to eliminate duplicates Z: 34 25.278 1.958 0.649 0.499 0.939 0.606 CB 1.452 36 residues pruned to eliminate duplicates Z: 15 21.156 1.864 0.554 0.832 1.000 0.714 CB 1.466 15 residues pruned to eliminate duplicates Z: 9 6.250 1.711 0.509 0.465 0.750 0.500 CA 1.184 Z: 19 15.069 1.774 0.586 0.550 0.833 0.444 CA 1.444 19 residues pruned to eliminate duplicates Z: 27 24.068 1.927 0.815 0.654 0.885 0.692 CB 1.322 25 residues pruned to eliminate duplicates Z: 20 14.043 1.819 0.614 0.403 0.895 0.632 CA 1.358 20 residues pruned to eliminate duplicates Z: 14 20.928 1.928 0.590 0.884 1.000 0.769 CA 1.368 14 residues pruned to eliminate duplicates Z: 14 20.790 1.966 0.531 0.901 1.000 1.000 CA 1.368 16 residues pruned to eliminate duplicates Z: 17 20.785 1.891 0.786 0.545 0.938 0.875 CB 1.571 17 residues pruned to eliminate duplicates Z: 25 27.878 1.978 0.804 0.694 0.917 0.792 CA 1.456 25 residues pruned to eliminate duplicates Z: 16 17.313 1.819 0.410 0.866 1.000 0.867 CA 1.275 14 residues pruned to eliminate duplicates Z: 8 8.984 1.675 0.798 0.544 0.857 0.714 CB 1.260 Z: 19 31.790 1.866 0.856 0.941 1.000 0.778 CA 1.501 19 residues pruned to eliminate duplicates Z: 6 2.467 1.531 0.157 0.564 1.000 0.400 N 0.585 Z: 6 4.370 1.633 0.030 0.497 0.800 0.400 N 1.457 Z: 8 9.253 1.637 0.362 0.779 1.000 0.571 CB 1.226 8 residues pruned to eliminate duplicates Z: 6 4.474 1.494 0.878 0.476 0.800 0.400 N 0.914 6 residues pruned to eliminate duplicates Z: 23 22.826 1.957 0.405 0.849 1.000 0.864 CB 1.312 23 residues pruned to eliminate duplicates Z: 10 18.654 2.044 0.590 0.663 1.000 0.889 CA 1.645 12 residues pruned to eliminate duplicates Z: 6 7.094 1.905 0.694 0.270 0.800 0.800 CB 1.597 6 residues pruned to eliminate duplicates Z: 21 26.234 1.713 0.785 0.901 1.000 0.600 CA 1.369 21 residues pruned to eliminate duplicates Z: 7 11.337 1.814 0.659 0.641 1.000 0.667 CB 1.347 Z: 21 19.586 1.944 0.134 0.916 1.000 0.950 CB 1.402 21 residues pruned to eliminate duplicates Z: 12 14.922 1.847 0.730 0.467 1.000 0.727 CB 1.456 12 residues pruned to eliminate duplicates Z: 15 9.587 1.723 0.560 0.406 0.857 0.571 N 1.228 Z: 15 21.439 1.908 0.918 0.779 0.857 0.714 CB 1.428 15 residues pruned to eliminate duplicates Z: 15 18.031 1.956 0.940 0.524 0.857 0.643 N 1.447 15 residues pruned to eliminate duplicates Z: 14 12.292 1.962 0.576 0.409 0.923 0.615 CB 1.313 16 residues pruned to eliminate duplicates Z: 17 7.681 1.821 0.613 0.322 0.812 0.500 CB 0.979 Z: 9 4.552 1.681 0.472 0.435 0.750 0.500 CB 0.928 Z: 7 10.288 1.774 0.535 0.784 1.000 0.833 CA 1.201 Z: 15 15.025 1.861 0.787 0.495 0.929 0.571 CB 1.307 15 residues pruned to eliminate duplicates Z: 11 10.889 1.818 0.583 0.503 0.900 0.600 CB 1.326 11 residues pruned to eliminate duplicates Z: 14 26.318 1.974 0.747 0.926 1.000 0.923 CA 1.484 16 residues pruned to eliminate duplicates Z: 26 17.898 1.766 0.702 0.467 0.920 0.520 CB 1.338 25 residues pruned to eliminate duplicates Z: 17 20.192 1.829 0.759 0.604 0.938 0.500 CA 1.515 17 residues pruned to eliminate duplicates Z: 19 28.028 1.851 0.739 0.933 1.000 0.778 CA 1.432 19 residues pruned to eliminate duplicates Z: 6 4.316 1.404 0.433 0.601 0.800 0.800 CB 1.089 6 residues pruned to eliminate duplicates Z: 20 13.294 1.703 0.619 0.492 0.789 0.421 O 1.413 7 residues pruned to eliminate duplicates Z: 30 31.115 1.998 0.830 0.658 0.966 0.793 CB 1.414 31 residues pruned to eliminate duplicates Z: 10 2.281 1.346 0.710 0.153 0.778 0.222 CB 0.650 Z: 43 26.952 1.954 0.676 0.578 0.833 0.595 CB 1.414 43 residues pruned to eliminate duplicates Z: 10 16.163 1.746 0.703 0.867 1.000 0.889 CB 1.325 10 residues pruned to eliminate duplicates Z: 13 13.033 1.748 0.760 0.417 1.000 0.667 CB 1.334 13 residues pruned to eliminate duplicates Z: 7 10.004 1.693 0.900 0.671 0.833 0.833 N 1.301 7 residues pruned to eliminate duplicates Z: 13 14.017 1.791 0.658 0.492 0.917 0.750 CB 1.499 12 residues pruned to eliminate duplicates Z: 36 17.615 1.752 0.805 0.397 0.886 0.543 CB 1.185 43 residues pruned to eliminate duplicates Z: 15 16.575 1.962 0.776 0.506 0.857 0.571 CA 1.473 15 residues pruned to eliminate duplicates Z: 9 3.855 1.651 0.335 0.350 0.875 0.500 CB 0.832 Z: 7 5.435 1.620 0.616 0.464 0.833 0.333 CB 1.056 7 residues pruned to eliminate duplicates Z: 25 19.883 1.890 0.411 0.806 0.917 0.750 CB 1.271 25 residues pruned to eliminate duplicates Z: 8 2.337 1.498 0.134 0.351 0.571 0.571 CB 1.070 Z: 12 6.669 1.748 0.282 0.292 0.818 0.273 N 1.385 Z: 6 12.390 1.861 0.623 0.712 1.000 0.800 CA 1.515 Z: 19 19.663 1.749 0.768 0.560 0.944 0.722 CB 1.497 20 residues pruned to eliminate duplicates Z: 28 12.602 1.627 0.730 0.282 0.963 0.444 CB 1.144 28 residues pruned to eliminate duplicates Z: 9 11.203 2.007 0.480 0.498 1.000 0.750 CB 1.336 10 residues pruned to eliminate duplicates Z: 28 24.433 1.981 0.726 0.517 0.889 0.630 CB 1.521 28 residues pruned to eliminate duplicates Z: 6 4.658 1.271 1.021 0.494 0.800 0.400 O 1.020 Z: 7 7.109 1.450 0.703 0.778 0.833 0.500 O 1.104 7 residues pruned to eliminate duplicates Z: 24 23.131 1.983 0.723 0.710 0.826 0.783 CB 1.412 24 residues pruned to eliminate duplicates Z: 9 5.234 1.663 0.371 0.451 0.875 0.250 CB 0.975 Z: 7 3.207 1.693 -0.021 0.359 0.833 0.500 CB 1.103 8 residues pruned to eliminate duplicates Z: 14 9.888 1.801 0.407 0.409 0.846 0.769 CB 1.408 16 residues pruned to eliminate duplicates Z: 8 7.122 1.654 0.305 0.532 1.000 1.000 CB 1.209 Z: 10 9.876 1.733 0.780 0.565 0.778 0.667 CB 1.289 7 residues pruned to eliminate duplicates Z: 7 4.559 1.566 0.334 0.632 0.833 0.667 CB 0.944 8 residues pruned to eliminate duplicates Z: 9 6.669 1.894 -0.010 0.925 1.000 1.000 CB 0.882 9 residues pruned to eliminate duplicates Z: 17 16.236 1.779 0.719 0.493 0.938 0.562 CA 1.425 17 residues pruned to eliminate duplicates Z: 7 2.349 1.348 0.426 0.298 0.667 0.500 O 0.938 11 1.776 1.615 0.447 0.241 0.700 0.300 CB 0.464 ? Z: 12 7.219 1.650 0.918 0.435 0.909 0.545 CB 0.809 11 residues pruned to eliminate duplicates Z: 20 24.348 1.912 0.922 0.906 0.895 0.789 CB 1.209 20 residues pruned to eliminate duplicates Z: 8 4.590 1.833 0.140 0.905 1.000 0.571 CB 0.591 8 residues pruned to eliminate duplicates Z: 19 29.193 1.873 0.804 0.879 1.000 0.611 CA 1.476 19 residues pruned to eliminate duplicates Z: 17 20.667 1.993 0.718 0.548 0.875 0.688 CB 1.646 17 residues pruned to eliminate duplicates Z: 6 3.187 1.606 0.565 0.634 1.000 0.600 CB 0.500 Z: 13 15.225 1.763 1.004 0.601 0.833 0.667 CA 1.356 13 residues pruned to eliminate duplicates Z: 6 6.232 1.619 0.394 0.673 1.000 0.600 CB 1.053 Z: 45 22.183 1.930 0.684 0.459 0.841 0.591 CB 1.275 45 residues pruned to eliminate duplicates Z: 17 19.649 1.976 0.707 0.536 0.938 0.625 CB 1.500 17 residues pruned to eliminate duplicates Z: 16 20.791 1.810 0.485 0.817 1.000 0.867 CA 1.517 16 residues pruned to eliminate duplicates Z: 13 9.432 1.841 0.366 0.425 0.833 0.667 CB 1.404 14 residues pruned to eliminate duplicates Z: 14 10.413 1.717 0.529 0.545 0.846 0.692 CA 1.245 14 residues pruned to eliminate duplicates Z: 8 3.477 1.612 0.290 0.394 0.714 0.571 CB 0.989 Z: 16 9.553 1.754 0.343 0.402 0.867 0.267 CB 1.340 17 residues pruned to eliminate duplicates Z: 23 19.735 1.830 0.723 0.550 0.955 0.727 CB 1.332 24 residues pruned to eliminate duplicates Z: 24 17.910 1.777 0.687 0.496 0.957 0.609 CB 1.307 29 residues pruned to eliminate duplicates Z: 34 29.021 1.907 0.823 0.559 0.909 0.576 CB 1.510 34 residues pruned to eliminate duplicates Z: 16 22.657 1.857 0.650 0.870 1.000 0.867 CB 1.394 15 residues pruned to eliminate duplicates Z: 23 26.583 1.964 0.757 0.819 0.955 0.773 CB 1.304 23 residues pruned to eliminate duplicates Z: 9 10.390 1.797 0.575 0.578 1.000 0.750 N 1.204 9 residues pruned to eliminate duplicates Z: 33 25.137 1.903 0.771 0.577 0.875 0.594 CB 1.399 33 residues pruned to eliminate duplicates Z: 11 5.347 1.660 0.317 0.421 0.700 0.600 CB 1.200 Z: 45 29.510 1.995 0.649 0.560 0.909 0.659 CB 1.403 45 residues pruned to eliminate duplicates Z: 6 9.124 1.758 0.546 0.834 1.000 0.800 CB 1.125 4 residues pruned to eliminate duplicates Z: 13 9.091 1.781 0.512 0.491 0.833 0.500 CB 1.180 6 residues pruned to eliminate duplicates Z: 6 2.601 1.650 -0.056 0.337 0.800 0.400 CB 1.115 Z: 6 3.744 1.457 0.540 0.415 0.800 0.400 CB 1.020 Z: 12 5.670 1.708 0.494 0.385 0.727 0.455 CB 1.042 Z: 6 4.502 1.714 0.011 0.611 1.000 0.600 CB 1.046 7 residues pruned to eliminate duplicates Z: 13 11.141 1.781 0.494 0.565 0.833 0.667 CB 1.361 13 residues pruned to eliminate duplicates Z: 7 8.576 1.551 0.864 0.670 0.833 0.833 CA 1.242 Z: 12 7.451 1.649 0.339 0.456 0.818 0.455 CB 1.301 12 residues pruned to eliminate duplicates Z: 36 21.443 1.905 0.619 0.478 0.857 0.514 CB 1.402 48 residues pruned to eliminate duplicates Z: 16 23.066 2.050 0.706 0.586 1.000 0.733 CB 1.567 18 residues pruned to eliminate duplicates Z: 21 10.521 1.837 0.438 0.330 0.800 0.500 CB 1.342 22 residues pruned to eliminate duplicates Z: 14 22.879 1.971 0.698 0.882 1.000 0.769 CA 1.372 14 residues pruned to eliminate duplicates Z: 7 3.050 1.759 0.291 0.500 0.833 0.500 CB 0.658 Z: 23 7.255 1.593 0.275 0.370 0.955 0.682 CB 0.917 15 residues pruned to eliminate duplicates Z: 47 33.002 1.965 0.803 0.569 0.891 0.565 CB 1.442 41 residues pruned to eliminate duplicates Z: 22 13.393 1.785 0.674 0.541 0.762 0.571 CA 1.233 22 residues pruned to eliminate duplicates Z: 15 16.869 1.794 0.730 0.892 1.000 0.714 CB 1.044 15 residues pruned to eliminate duplicates Z: 6 4.346 1.613 0.216 0.671 0.800 0.600 N 1.058 Z: 8 5.622 1.678 0.708 0.319 0.714 0.429 CB 1.268 Z: 15 8.928 1.782 0.630 0.354 0.857 0.500 CB 1.123 21 residues pruned to eliminate duplicates Z: 6 4.456 1.534 0.302 0.826 1.000 0.800 CB 0.753 Z: 25 21.311 1.857 0.835 0.765 0.875 0.708 CB 1.153 25 residues pruned to eliminate duplicates Z: 13 7.377 1.575 0.248 0.436 0.917 0.500 CB 1.263 6 residues pruned to eliminate duplicates Z: 29 22.197 1.991 0.725 0.435 0.857 0.607 CB 1.525 29 residues pruned to eliminate duplicates Z: 15 23.445 1.947 1.015 0.814 0.929 0.857 CA 1.309 15 residues pruned to eliminate duplicates Z: 30 22.246 1.950 0.533 0.533 0.862 0.690 CB 1.553 30 residues pruned to eliminate duplicates Z: 8 8.973 1.841 0.842 0.536 0.857 0.429 CB 1.126 8 residues pruned to eliminate duplicates Z: 9 5.849 1.685 0.522 0.288 0.875 0.375 CA 1.169 7 residues pruned to eliminate duplicates Z: 8 2.934 1.608 0.046 0.472 0.857 0.714 CB 0.791 Z: 16 10.418 1.658 0.264 0.472 0.933 0.400 CB 1.416 16 residues pruned to eliminate duplicates Z: 8 17.079 1.783 1.156 0.729 1.000 0.857 CB 1.366 9 residues pruned to eliminate duplicates Z: 6 2.450 1.308 0.041 0.391 0.800 0.400 CB 1.129 Z: 7 3.938 1.548 0.615 0.264 0.833 0.333 CB 1.011 6 residues pruned to eliminate duplicates Z: 6 6.759 1.730 0.824 0.487 0.800 0.600 CB 1.214 6 1.725 1.557 0.364 0.796 1.000 0.800 CB 0.280 ? Z: 12 12.352 1.624 0.610 0.868 0.909 0.727 CB 1.145 12 residues pruned to eliminate duplicates Z: 25 15.714 1.737 0.521 0.488 0.917 0.583 CB 1.341 25 residues pruned to eliminate duplicates Z: 7 2.794 1.709 0.258 0.720 0.667 0.500 CB 0.653 Z: 16 14.343 1.888 0.621 0.405 0.933 0.467 CB 1.432 14 residues pruned to eliminate duplicates Z: 10 4.470 1.540 0.429 0.403 0.667 0.222 CB 1.125 Z: 30 15.028 1.766 0.446 0.585 0.897 0.586 CB 1.123 30 residues pruned to eliminate duplicates Z: 16 7.393 1.736 0.274 0.341 0.800 0.400 CB 1.282 16 residues pruned to eliminate duplicates Z: 22 12.612 1.688 0.642 0.357 0.857 0.524 CB 1.352 22 residues pruned to eliminate duplicates Z: 11 6.922 1.802 0.181 0.479 0.800 0.700 CB 1.314 11 residues pruned to eliminate duplicates Z: 8 4.775 1.653 0.919 0.306 0.571 0.286 CB 1.235 8 residues pruned to eliminate duplicates Z: 26 26.514 1.869 0.570 0.862 0.960 0.840 CB 1.381 26 residues pruned to eliminate duplicates Z: 9 6.504 1.634 0.687 0.424 0.875 0.500 CB 1.032 Z: 19 12.597 1.786 0.651 0.402 0.944 0.389 CA 1.182 17 residues pruned to eliminate duplicates Z: 10 6.199 1.387 0.620 0.456 0.889 0.556 CA 1.081 10 residues pruned to eliminate duplicates Z: 8 2.893 1.545 0.056 0.358 0.857 0.571 CB 0.911 6 residues pruned to eliminate duplicates Z: 6 7.357 1.738 0.722 0.551 1.000 0.600 CB 1.046 6 1.439 1.454 0.243 0.295 0.600 0.400 N 0.747 ? Z: 30 7.783 1.624 0.458 0.273 0.793 0.483 CB 0.996 23 residues pruned to eliminate duplicates Z: 30 13.812 1.808 0.331 0.538 0.862 0.517 CB 1.192 51 residues pruned to eliminate duplicates Z: 6 4.307 1.714 -0.051 0.565 1.000 0.400 CB 1.113 6 residues pruned to eliminate duplicates Z: 18 20.440 1.836 0.801 0.580 0.941 0.529 CB 1.475 19 residues pruned to eliminate duplicates Z: 35 28.281 1.944 0.576 0.730 0.941 0.647 CB 1.367 33 residues pruned to eliminate duplicates Z: 16 23.163 1.820 1.064 0.833 0.933 0.733 CA 1.280 16 residues pruned to eliminate duplicates Z: 11 5.175 1.671 0.212 0.602 0.800 0.500 CB 0.917 11 residues pruned to eliminate duplicates Z: 8 5.311 1.632 -0.023 0.747 0.857 0.714 CB 1.177 8 residues pruned to eliminate duplicates Z: 10 9.937 1.588 0.822 0.566 0.889 0.778 N 1.208 10 residues pruned to eliminate duplicates Z: 10 8.787 1.838 0.278 0.573 0.889 0.444 CB 1.307 11 residues pruned to eliminate duplicates Z: 23 27.847 1.974 0.632 0.887 1.000 0.864 CB 1.329 23 residues pruned to eliminate duplicates Z: 15 9.916 1.804 0.614 0.466 0.786 0.500 CB 1.199 15 residues pruned to eliminate duplicates Z: 21 24.535 1.964 0.668 0.915 1.000 0.900 CB 1.183 21 residues pruned to eliminate duplicates Z: 6 3.601 1.544 0.226 0.545 0.800 0.600 C 1.018 13 residues pruned to eliminate duplicates Z: 35 20.334 1.881 0.566 0.468 0.882 0.529 CB 1.386 35 residues pruned to eliminate duplicates Z: 15 11.416 1.830 0.705 0.368 0.786 0.571 CA 1.434 15 residues pruned to eliminate duplicates Z: 6 2.270 1.496 0.226 0.282 0.800 0.600 CB 0.886 Z: 7 3.587 1.613 0.447 0.464 0.500 0.500 CA 1.302 7 residues pruned to eliminate duplicates Z: 11 4.687 1.555 0.658 0.300 0.900 0.500 CB 0.799 Z: 21 10.264 1.802 0.493 0.238 0.850 0.400 CB 1.360 21 residues pruned to eliminate duplicates Z: 6 6.849 1.443 0.583 0.841 1.000 0.800 CB 0.999 6 residues pruned to eliminate duplicates Z: 7 6.104 1.681 0.363 0.707 1.000 0.333 CB 0.901 7 residues pruned to eliminate duplicates Z: 24 8.769 1.722 0.518 0.250 0.696 0.522 CB 1.340 24 residues pruned to eliminate duplicates Z: 17 10.876 1.816 0.457 0.463 0.938 0.562 CA 1.138 17 residues pruned to eliminate duplicates Z: 35 23.181 1.836 0.771 0.582 0.853 0.676 CB 1.326 43 residues pruned to eliminate duplicates Z: 9 4.867 1.733 0.255 0.288 0.750 0.250 CB 1.338 9 residues pruned to eliminate duplicates Z: 9 12.807 1.748 1.142 0.559 1.000 0.750 CB 1.142 11 residues pruned to eliminate duplicates Z: 7 6.511 1.804 0.275 0.471 0.833 0.500 CB 1.429 Z: 14 5.153 1.455 0.509 0.232 0.769 0.308 N 1.156 14 residues pruned to eliminate duplicates Z: 8 9.620 1.675 0.811 0.563 0.857 0.857 CB 1.315 8 residues pruned to eliminate duplicates Z: 13 29.408 2.048 1.016 0.919 1.000 0.750 CA 1.449 13 residues pruned to eliminate duplicates Z: 18 7.988 1.677 0.409 0.350 0.824 0.412 CB 1.171 24 residues pruned to eliminate duplicates Z: 10 5.141 1.510 0.425 0.296 0.778 0.556 N 1.286 Z: 6 3.271 1.515 0.438 0.278 0.800 0.400 CB 1.079 Z: 46 26.019 1.925 0.616 0.527 0.911 0.644 CB 1.333 46 residues pruned to eliminate duplicates Z: 11 10.582 1.646 0.637 0.710 0.900 0.700 CA 1.141 11 residues pruned to eliminate duplicates 7 1.629 1.353 0.345 0.243 0.833 0.333 CB 0.590 ? Z: 7 8.817 1.591 0.745 0.782 0.833 0.500 CA 1.213 7 residues pruned to eliminate duplicates Z: 22 23.404 1.934 0.448 0.870 0.952 0.905 CB 1.398 22 residues pruned to eliminate duplicates Z: 33 29.715 1.960 0.918 0.608 0.906 0.625 CB 1.392 35 residues pruned to eliminate duplicates Z: 17 8.788 1.699 0.477 0.511 0.875 0.625 CB 0.990 17 residues pruned to eliminate duplicates Z: 6 3.614 1.524 0.399 0.586 0.800 0.400 CB 0.872 Z: 9 4.264 1.537 0.822 0.304 0.750 0.500 CB 0.893 9 residues pruned to eliminate duplicates Z: 7 2.349 1.476 0.161 0.248 0.667 0.500 CA 1.121 Z: 10 4.689 1.648 0.407 0.382 0.889 0.556 CB 0.860 10 residues pruned to eliminate duplicates Z: 14 4.050 1.558 0.460 0.320 0.692 0.615 CB 0.870 6 residues pruned to eliminate duplicates Z: 6 3.075 1.490 0.762 0.223 0.800 0.600 N 0.906 Z: 9 2.212 1.577 0.628 0.303 0.625 0.500 CB 0.607 Z: 9 2.186 1.365 0.170 0.244 0.625 0.250 CB 1.041 Z: 18 10.535 1.813 0.727 0.423 0.824 0.471 CB 1.074 28 residues pruned to eliminate duplicates Z: 11 3.360 1.525 0.395 0.149 0.700 0.400 CB 1.100 7 residues pruned to eliminate duplicates Z: 17 22.299 1.829 0.647 0.875 0.938 0.688 CB 1.435 17 residues pruned to eliminate duplicates Z: 12 4.011 1.421 0.147 0.439 0.818 0.455 CB 0.966 10 residues pruned to eliminate duplicates Z: 7 2.233 1.660 0.531 0.311 0.333 0.333 O 1.327 7 residues pruned to eliminate duplicates Z: 19 14.712 1.734 0.722 0.467 0.889 0.611 CB 1.351 19 residues pruned to eliminate duplicates Z: 6 4.878 1.510 0.748 0.466 0.800 0.400 CB 1.070 Z: 23 9.370 1.704 0.609 0.391 0.773 0.545 CB 1.058 24 residues pruned to eliminate duplicates Z: 8 5.199 1.698 0.392 0.380 0.857 0.429 CB 1.102 8 residues pruned to eliminate duplicates Z: 11 5.766 1.678 0.320 0.515 0.800 0.500 CB 1.014 11 residues pruned to eliminate duplicates Z: 9 5.143 1.694 0.843 0.400 0.500 0.250 CB 1.294 Z: 10 2.732 1.520 0.433 0.267 0.556 0.444 N 0.981 9 residues pruned to eliminate duplicates Z: 8 8.474 1.657 0.785 0.796 0.714 0.429 CB 1.169 10 residues pruned to eliminate duplicates Z: 18 11.761 1.683 0.417 0.556 0.941 0.353 CB 1.203 18 residues pruned to eliminate duplicates Z: 6 3.007 1.496 0.212 0.503 1.000 0.800 CB 0.739 Z: 6 4.489 1.790 0.885 0.791 1.000 0.800 CB 0.461 Z: 19 13.850 1.915 0.510 0.484 0.833 0.611 CB 1.377 19 residues pruned to eliminate duplicates Z: 6 2.271 1.612 0.664 0.258 0.400 0.400 CA 1.248 Using tripeptides from previous cycle as seeds Z: 18 11.327 1.911 0.669 0.373 0.824 0.471 CB 1.198 18 residues pruned to eliminate duplicates Z: 16 11.647 1.868 0.799 0.419 0.867 0.400 CB 1.124 16 residues pruned to eliminate duplicates Z: 13 13.608 2.037 0.641 0.395 1.000 0.500 CB 1.312 13 residues pruned to eliminate duplicates Z: 51 33.229 1.958 0.737 0.622 0.960 0.620 CB 1.282 55 residues pruned to eliminate duplicates Z: 6 4.117 1.442 0.649 0.570 0.800 0.200 CA 0.905 6 residues pruned to eliminate duplicates Z: 47 30.179 1.949 0.833 0.605 0.935 0.609 CB 1.206 47 residues pruned to eliminate duplicates Z: 15 10.457 1.914 0.844 0.392 0.786 0.500 CB 1.130 15 residues pruned to eliminate duplicates Z: 15 8.965 1.998 0.423 0.334 0.857 0.357 CB 1.178 15 residues pruned to eliminate duplicates Z: 14 10.471 1.911 0.497 0.409 0.846 0.615 CB 1.320 14 residues pruned to eliminate duplicates Z: 10 8.656 1.743 0.496 0.456 1.000 0.667 CB 1.158 10 residues pruned to eliminate duplicates Z: 9 6.381 1.776 0.482 0.351 1.000 0.500 CB 1.007 9 residues pruned to eliminate duplicates Z: 9 9.318 1.730 0.556 0.622 1.000 0.750 CB 1.091 9 residues pruned to eliminate duplicates Z: 10 11.237 1.652 0.820 0.665 1.000 0.444 CB 1.069 10 residues pruned to eliminate duplicates Z: 9 11.072 1.766 0.938 0.534 0.875 0.750 CB 1.264 9 residues pruned to eliminate duplicates Z: 9 14.711 1.795 0.915 0.658 1.000 0.750 CA 1.308 9 residues pruned to eliminate duplicates Z: 17 10.449 1.731 0.615 0.368 0.812 0.438 CB 1.325 17 residues pruned to eliminate duplicates Z: 15 10.833 1.781 0.684 0.380 0.786 0.643 CB 1.396 15 residues pruned to eliminate duplicates Z: 15 7.830 1.802 0.552 0.296 0.643 0.500 CB 1.462 15 residues pruned to eliminate duplicates Z: 17 8.141 1.770 0.686 0.270 0.625 0.375 CB 1.416 17 residues pruned to eliminate duplicates Z: 15 10.939 1.823 0.613 0.312 0.929 0.429 CB 1.319 13 residues pruned to eliminate duplicates Z: 6 8.564 1.770 0.591 0.379 1.000 0.400 N 1.548 6 residues pruned to eliminate duplicates Z: 18 8.959 1.706 0.523 0.253 0.882 0.412 CB 1.259 17 residues pruned to eliminate duplicates Z: 6 3.804 1.480 0.513 0.264 0.800 0.200 C 1.243 6 residues pruned to eliminate duplicates Z: 15 8.133 1.799 0.288 0.482 0.714 0.286 CB 1.338 13 residues pruned to eliminate duplicates Z: 6 5.438 1.672 0.610 0.410 0.800 0.600 CB 1.241 6 residues pruned to eliminate duplicates Z: 17 9.828 1.789 0.372 0.400 0.812 0.250 CB 1.370 17 residues pruned to eliminate duplicates Z: 20 11.479 1.802 0.577 0.379 0.789 0.474 CB 1.335 35 residues pruned to eliminate duplicates Z: 7 5.770 1.452 0.662 0.562 0.833 0.667 N 1.102 Z: 6 4.229 1.716 0.744 0.387 0.800 0.800 CA 0.890 6 residues pruned to eliminate duplicates Z: 13 13.500 1.959 0.580 0.443 0.917 0.750 CB 1.457 13 residues pruned to eliminate duplicates Z: 16 13.662 1.879 0.651 0.375 0.933 0.733 CB 1.393 16 residues pruned to eliminate duplicates Z: 21 12.587 1.743 0.655 0.357 0.900 0.700 CB 1.264 21 residues pruned to eliminate duplicates Z: 45 23.543 1.931 0.493 0.549 0.886 0.614 CB 1.324 45 residues pruned to eliminate duplicates Z: 18 15.113 1.840 0.733 0.401 0.941 0.588 CB 1.356 19 residues pruned to eliminate duplicates Z: 6 3.968 1.523 0.683 0.280 0.800 0.400 CA 1.109 6 residues pruned to eliminate duplicates Z: 12 15.689 1.926 0.609 0.479 1.000 0.727 CB 1.558 12 residues pruned to eliminate duplicates Z: 20 12.034 1.810 0.635 0.374 0.842 0.684 CB 1.267 26 residues pruned to eliminate duplicates Z: 19 12.245 1.872 0.498 0.374 0.889 0.667 CB 1.324 19 residues pruned to eliminate duplicates Z: 45 24.487 1.959 0.495 0.572 0.909 0.636 CB 1.293 45 residues pruned to eliminate duplicates Z: 15 13.262 1.925 0.643 0.395 0.857 0.643 CB 1.461 15 residues pruned to eliminate duplicates Z: 27 13.013 1.779 0.577 0.371 0.885 0.577 CB 1.181 27 residues pruned to eliminate duplicates Z: 35 20.450 1.954 0.480 0.591 0.912 0.706 CB 1.219 35 residues pruned to eliminate duplicates Z: 19 8.306 1.694 0.414 0.344 0.833 0.333 CB 1.162 19 residues pruned to eliminate duplicates Z: 15 7.700 1.741 0.403 0.475 0.786 0.429 CB 1.100 15 residues pruned to eliminate duplicates Z: 31 24.723 2.007 0.511 0.679 0.933 0.633 CB 1.352 31 residues pruned to eliminate duplicates Z: 31 23.097 1.975 0.494 0.674 0.933 0.667 CB 1.303 31 residues pruned to eliminate duplicates Z: 14 7.790 1.707 0.510 0.455 0.846 0.385 CB 1.037 14 residues pruned to eliminate duplicates Z: 25 15.277 1.915 0.538 0.535 0.833 0.500 CB 1.228 25 residues pruned to eliminate duplicates Z: 32 14.512 1.840 0.570 0.439 0.806 0.452 CB 1.191 32 residues pruned to eliminate duplicates Z: 32 21.861 2.010 0.459 0.632 0.903 0.742 CB 1.309 32 residues pruned to eliminate duplicates Z: 27 11.537 1.672 0.818 0.451 0.846 0.423 CB 0.925 27 residues pruned to eliminate duplicates Z: 22 17.207 2.020 0.393 0.729 0.857 0.762 CB 1.266 22 residues pruned to eliminate duplicates Z: 23 10.401 1.802 0.392 0.517 0.955 0.500 CB 0.911 23 residues pruned to eliminate duplicates Z: 21 23.768 2.084 0.658 0.784 0.950 0.800 CB 1.261 21 residues pruned to eliminate duplicates Z: 30 18.559 1.951 0.475 0.630 0.862 0.621 CB 1.230 30 residues pruned to eliminate duplicates Z: 25 23.893 2.031 0.576 0.747 0.958 0.833 CB 1.275 25 residues pruned to eliminate duplicates Z: 21 19.560 2.083 0.532 0.754 0.900 0.800 CB 1.214 21 residues pruned to eliminate duplicates Z: 20 25.061 2.132 0.445 0.821 1.000 0.895 CB 1.413 20 residues pruned to eliminate duplicates Z: 15 18.943 2.123 0.472 0.743 0.929 0.857 CB 1.403 15 residues pruned to eliminate duplicates Z: 56 35.396 1.996 0.687 0.574 0.945 0.673 CB 1.396 81 residues pruned to eliminate duplicates Z: 27 27.463 1.900 0.819 0.868 0.885 0.577 CB 1.287 27 residues pruned to eliminate duplicates Z: 21 23.183 2.091 0.803 0.780 0.900 0.800 CB 1.194 21 residues pruned to eliminate duplicates Z: 31 19.448 1.908 0.802 0.569 0.833 0.600 CB 1.159 31 residues pruned to eliminate duplicates Z: 25 19.976 2.005 0.791 0.646 0.833 0.708 CB 1.189 25 residues pruned to eliminate duplicates Z: 21 26.918 2.104 0.939 0.777 0.950 0.800 CB 1.217 21 residues pruned to eliminate duplicates Z: 21 25.139 2.103 0.879 0.773 0.900 0.800 CB 1.241 21 residues pruned to eliminate duplicates Z: 21 22.330 2.093 0.801 0.767 0.900 0.600 CB 1.162 21 residues pruned to eliminate duplicates Z: 34 22.072 1.978 0.683 0.644 0.848 0.606 CB 1.190 34 residues pruned to eliminate duplicates Z: 20 29.885 2.138 0.874 0.868 0.947 0.789 CB 1.320 20 residues pruned to eliminate duplicates Z: 30 19.200 1.790 0.663 0.540 0.931 0.586 CB 1.236 30 residues pruned to eliminate duplicates Z: 22 21.372 1.821 0.860 0.550 0.952 0.667 CB 1.377 22 residues pruned to eliminate duplicates Z: 19 21.137 1.743 0.869 0.579 0.944 0.667 CB 1.502 18 residues pruned to eliminate duplicates Z: 6 5.606 1.663 1.126 0.379 1.000 0.600 CA 0.807 Z: 6 5.060 1.621 0.946 0.352 1.000 1.000 CA 0.841 7 residues pruned to eliminate duplicates Z: 6 3.004 1.606 0.974 0.281 0.600 0.400 CA 0.905 Z: 8 2.553 1.447 0.641 0.135 0.714 0.571 CB 0.895 8 residues pruned to eliminate duplicates Z: 30 14.201 1.726 0.839 0.387 0.828 0.517 CB 1.132 30 residues pruned to eliminate duplicates Z: 18 21.933 1.770 0.907 0.588 1.000 0.824 CA 1.448 18 residues pruned to eliminate duplicates Z: 33 15.935 1.761 0.625 0.462 0.875 0.562 CB 1.169 33 residues pruned to eliminate duplicates Z: 23 18.148 1.752 0.766 0.452 0.909 0.636 CB 1.446 23 residues pruned to eliminate duplicates Z: 20 15.482 1.718 0.620 0.482 0.947 0.632 CB 1.372 20 residues pruned to eliminate duplicates Z: 31 17.376 1.808 0.633 0.463 0.900 0.533 CB 1.240 37 residues pruned to eliminate duplicates Z: 6 3.981 1.477 0.606 0.403 0.800 0.200 N 1.038 Z: 6 9.245 1.783 0.846 0.478 1.000 0.600 CB 1.284 Z: 6 2.702 1.769 0.491 0.182 0.600 0.400 CA 1.119 Z: 6 6.373 1.583 0.666 0.405 1.000 0.600 N 1.194 5 residues pruned to eliminate duplicates Z: 6 5.942 1.703 0.859 0.475 0.800 0.800 CA 1.076 5 residues pruned to eliminate duplicates Z: 6 2.999 1.224 1.235 0.193 0.800 0.200 O 0.884 Z: 6 5.516 1.588 0.698 0.413 1.000 0.400 CA 1.002 Z: 6 6.833 1.791 0.651 0.356 1.000 0.400 CA 1.207 Z: 8 5.513 1.653 0.256 0.468 0.857 0.429 CB 1.209 Z: 8 4.901 1.401 0.662 0.326 1.000 0.571 N 0.963 8 residues pruned to eliminate duplicates Z: 18 18.524 1.899 0.833 0.505 0.882 0.588 N 1.455 16 residues pruned to eliminate duplicates Z: 6 7.498 1.633 0.672 0.396 1.000 0.800 CA 1.371 6 residues pruned to eliminate duplicates Z: 9 8.771 1.717 0.540 0.642 0.875 0.750 CB 1.174 8 residues pruned to eliminate duplicates Z: 9 12.035 1.773 0.658 0.712 0.875 0.625 CA 1.365 10 residues pruned to eliminate duplicates Z: 7 7.000 1.700 0.745 0.776 0.667 0.500 CA 1.133 7 residues pruned to eliminate duplicates Z: 38 17.795 1.903 0.466 0.516 0.784 0.459 CB 1.317 38 residues pruned to eliminate duplicates Z: 34 27.149 1.953 0.582 0.722 0.909 0.697 CB 1.376 34 residues pruned to eliminate duplicates Z: 36 24.667 1.938 0.432 0.666 0.943 0.571 CB 1.366 36 residues pruned to eliminate duplicates Z: 23 15.429 1.856 0.705 0.531 0.773 0.591 CB 1.305 23 residues pruned to eliminate duplicates Z: 28 21.733 1.979 0.417 0.745 0.852 0.778 CB 1.407 28 residues pruned to eliminate duplicates Z: 28 23.310 1.958 0.427 0.745 0.926 0.704 CB 1.392 28 residues pruned to eliminate duplicates Z: 45 31.349 1.952 0.629 0.645 0.955 0.591 CB 1.359 45 residues pruned to eliminate duplicates Z: 33 21.280 1.952 0.498 0.649 0.844 0.594 CB 1.327 33 residues pruned to eliminate duplicates Z: 33 23.819 1.938 0.461 0.720 0.906 0.688 CB 1.346 33 residues pruned to eliminate duplicates Z: 37 22.173 1.974 0.366 0.653 0.889 0.583 CB 1.338 37 residues pruned to eliminate duplicates Z: 30 22.672 2.002 0.503 0.684 0.897 0.690 CB 1.319 30 residues pruned to eliminate duplicates Z: 33 25.899 1.946 0.415 0.734 0.969 0.625 CB 1.390 33 residues pruned to eliminate duplicates Z: 34 23.543 1.963 0.365 0.716 0.939 0.636 CB 1.339 34 residues pruned to eliminate duplicates Z: 40 23.052 1.944 0.423 0.632 0.897 0.641 CB 1.314 40 residues pruned to eliminate duplicates Z: 33 24.530 1.981 0.556 0.649 0.875 0.625 CB 1.399 33 residues pruned to eliminate duplicates Z: 28 21.064 1.873 0.503 0.746 0.926 0.667 CB 1.248 28 residues pruned to eliminate duplicates Z: 48 25.846 1.938 0.537 0.576 0.936 0.553 CB 1.256 48 residues pruned to eliminate duplicates Z: 40 26.569 1.942 0.591 0.641 0.897 0.744 CB 1.345 38 residues pruned to eliminate duplicates Z: 22 21.657 1.951 0.407 0.874 0.952 0.905 CB 1.316 22 residues pruned to eliminate duplicates Z: 47 27.917 1.932 0.638 0.614 0.913 0.565 CB 1.279 47 residues pruned to eliminate duplicates Z: 49 30.267 1.898 0.678 0.634 0.917 0.583 CB 1.320 49 residues pruned to eliminate duplicates Z: 69 35.091 1.952 0.712 0.585 0.868 0.574 CB 1.352 72 residues pruned to eliminate duplicates Z: 23 27.663 1.976 0.737 0.879 0.955 0.864 CB 1.305 23 residues pruned to eliminate duplicates Z: 45 22.133 1.863 0.554 0.577 0.864 0.591 CB 1.239 45 residues pruned to eliminate duplicates Z: 33 28.801 1.982 0.538 0.769 0.969 0.719 CB 1.359 33 residues pruned to eliminate duplicates Z: 31 21.377 1.856 0.585 0.688 0.867 0.600 CB 1.289 31 residues pruned to eliminate duplicates Z: 28 26.026 1.970 0.601 0.754 0.926 0.741 CB 1.368 28 residues pruned to eliminate duplicates Z: 75 33.961 1.890 0.657 0.543 0.905 0.635 CB 1.335 75 residues pruned to eliminate duplicates Z: 37 24.679 1.926 0.635 0.632 0.861 0.611 CB 1.340 37 residues pruned to eliminate duplicates Z: 34 26.384 1.954 0.668 0.663 0.909 0.606 CB 1.333 34 residues pruned to eliminate duplicates Z: 33 27.640 1.960 0.713 0.681 0.938 0.688 CB 1.315 33 residues pruned to eliminate duplicates Z: 40 26.094 1.936 0.645 0.634 0.872 0.538 CB 1.326 40 residues pruned to eliminate duplicates Z: 38 31.264 1.965 0.832 0.655 0.919 0.541 CB 1.346 38 residues pruned to eliminate duplicates Z: 37 34.617 1.984 0.819 0.663 0.944 0.611 CB 1.455 37 residues pruned to eliminate duplicates Z: 10 14.108 1.719 0.627 0.792 0.889 0.778 CA 1.464 11 residues pruned to eliminate duplicates Z: 11 13.424 1.692 0.491 0.895 1.000 1.000 CA 1.206 11 residues pruned to eliminate duplicates Z: 12 15.519 1.629 0.801 0.861 1.000 0.818 CB 1.172 11 residues pruned to eliminate duplicates Z: 12 13.829 1.640 0.507 0.882 1.000 0.727 CB 1.221 12 residues pruned to eliminate duplicates Z: 11 13.778 1.695 0.609 0.790 0.900 0.700 CB 1.376 11 residues pruned to eliminate duplicates Z: 12 12.536 1.659 0.511 0.741 0.909 0.818 CB 1.337 12 residues pruned to eliminate duplicates Z: 11 12.495 1.659 0.481 0.799 0.900 0.600 CB 1.376 11 residues pruned to eliminate duplicates Z: 10 13.725 1.717 0.698 0.789 0.889 0.778 CB 1.370 10 residues pruned to eliminate duplicates Z: 11 13.099 1.673 0.581 0.825 0.900 0.800 CB 1.314 11 residues pruned to eliminate duplicates Z: 32 26.856 1.937 0.658 0.643 0.935 0.613 CB 1.405 32 residues pruned to eliminate duplicates Z: 31 25.041 1.955 0.660 0.633 0.933 0.667 CB 1.332 31 residues pruned to eliminate duplicates Z: 18 15.087 1.789 0.738 0.509 0.941 0.647 CA 1.239 18 residues pruned to eliminate duplicates Z: 31 29.057 1.958 0.769 0.694 0.900 0.700 CB 1.425 31 residues pruned to eliminate duplicates Z: 45 24.677 1.964 0.665 0.496 0.841 0.659 CB 1.358 45 residues pruned to eliminate duplicates Z: 30 27.084 1.896 0.826 0.681 0.897 0.621 CB 1.372 29 residues pruned to eliminate duplicates 6 1.878 1.222 0.863 0.126 0.800 0.400 CA 0.737 ? Z: 6 3.344 1.759 -0.175 0.379 1.000 0.200 CA 1.172 6 residues pruned to eliminate duplicates Z: 45 26.972 1.924 0.700 0.511 0.909 0.545 CB 1.353 45 residues pruned to eliminate duplicates Z: 30 27.573 2.000 0.816 0.649 0.862 0.586 CB 1.424 30 residues pruned to eliminate duplicates Z: 46 28.012 1.927 0.595 0.570 0.867 0.511 CB 1.465 46 residues pruned to eliminate duplicates Z: 31 27.916 1.953 0.768 0.636 0.933 0.767 CA 1.391 31 residues pruned to eliminate duplicates Z: 30 28.152 2.000 0.686 0.650 0.931 0.690 CB 1.448 30 residues pruned to eliminate duplicates Z: 45 31.169 2.000 0.722 0.527 0.932 0.591 CB 1.426 45 residues pruned to eliminate duplicates Z: 18 27.152 1.984 1.082 0.677 0.941 0.706 CB 1.439 18 residues pruned to eliminate duplicates Z: 40 24.463 1.968 0.774 0.470 0.846 0.538 CB 1.367 40 residues pruned to eliminate duplicates Z: 30 28.849 1.973 0.906 0.661 0.897 0.690 CB 1.368 30 residues pruned to eliminate duplicates Z: 46 30.030 1.965 0.732 0.543 0.956 0.622 CB 1.319 47 residues pruned to eliminate duplicates Z: 16 22.436 1.884 0.881 0.797 0.933 0.800 CA 1.350 16 residues pruned to eliminate duplicates Z: 30 29.064 1.959 0.805 0.650 0.931 0.724 CB 1.425 30 residues pruned to eliminate duplicates Z: 31 24.386 1.909 0.836 0.595 0.900 0.700 CB 1.289 31 residues pruned to eliminate duplicates Z: 33 28.870 1.974 0.731 0.654 0.906 0.688 CB 1.429 33 residues pruned to eliminate duplicates Z: 15 24.817 1.947 1.050 0.866 1.000 0.714 CA 1.216 15 residues pruned to eliminate duplicates Z: 34 26.842 2.029 0.787 0.523 0.879 0.606 CB 1.433 34 residues pruned to eliminate duplicates Z: 33 29.498 2.028 0.763 0.533 0.938 0.625 CB 1.505 33 residues pruned to eliminate duplicates Z: 32 29.308 2.050 0.769 0.570 0.871 0.710 CB 1.558 32 residues pruned to eliminate duplicates Z: 44 30.360 2.005 0.748 0.555 0.884 0.605 CB 1.416 44 residues pruned to eliminate duplicates Z: 44 31.396 1.987 0.666 0.576 0.930 0.651 CB 1.445 44 residues pruned to eliminate duplicates Z: 33 26.785 1.998 0.732 0.568 0.906 0.656 CB 1.414 33 residues pruned to eliminate duplicates Z: 12 11.378 1.919 0.601 0.371 0.909 0.545 CB 1.410 12 residues pruned to eliminate duplicates Z: 59 35.486 1.982 0.691 0.562 0.897 0.603 CB 1.460 83 residues pruned to eliminate duplicates Z: 44 33.394 2.011 0.680 0.558 0.953 0.628 CB 1.494 44 residues pruned to eliminate duplicates Z: 45 31.293 2.004 0.672 0.551 0.932 0.523 CB 1.438 45 residues pruned to eliminate duplicates Z: 37 28.633 2.013 0.736 0.563 0.917 0.583 CB 1.402 37 residues pruned to eliminate duplicates Z: 14 9.020 1.843 0.849 0.346 0.769 0.462 CB 1.128 14 residues pruned to eliminate duplicates Z: 33 32.991 2.042 0.792 0.592 0.938 0.656 CB 1.558 33 residues pruned to eliminate duplicates Z: 47 31.656 1.980 0.727 0.550 0.913 0.609 CB 1.424 47 residues pruned to eliminate duplicates Z: 23 15.306 1.989 0.488 0.429 0.818 0.455 CB 1.451 23 residues pruned to eliminate duplicates Z: 21 14.345 1.886 0.440 0.383 0.900 0.400 CB 1.487 21 residues pruned to eliminate duplicates Z: 45 32.912 1.946 0.807 0.591 0.932 0.500 CB 1.387 45 residues pruned to eliminate duplicates Z: 16 12.205 1.839 0.742 0.383 0.867 0.467 CB 1.286 16 residues pruned to eliminate duplicates Z: 35 26.898 1.979 0.732 0.523 0.912 0.588 CB 1.443 35 residues pruned to eliminate duplicates Z: 8 5.544 1.752 0.602 0.409 0.714 0.286 CB 1.150 7 1.881 1.444 0.381 0.461 0.667 0.333 N 0.602 ? Z: 7 3.813 1.383 0.406 0.294 0.833 0.333 O 1.210 7 residues pruned to eliminate duplicates Z: 13 12.329 1.885 0.452 0.533 1.000 0.500 CA 1.259 13 residues pruned to eliminate duplicates Z: 14 12.824 1.797 0.542 0.500 1.000 0.462 CA 1.283 14 residues pruned to eliminate duplicates Z: 12 15.635 1.845 0.686 0.604 1.000 0.727 CA 1.372 11 residues pruned to eliminate duplicates Z: 9 4.439 1.457 0.434 0.508 0.750 0.625 CB 0.994 9 residues pruned to eliminate duplicates Z: 12 12.261 1.913 0.599 0.553 0.909 0.727 CA 1.263 12 residues pruned to eliminate duplicates Z: 12 5.753 1.719 0.561 0.249 0.909 0.364 CB 0.949 12 residues pruned to eliminate duplicates Z: 30 18.658 1.872 0.597 0.413 0.828 0.483 CB 1.534 55 residues pruned to eliminate duplicates Z: 15 11.599 1.763 0.551 0.453 0.929 0.571 CB 1.281 Z: 18 7.384 1.649 0.614 0.367 0.706 0.412 CB 1.099 18 residues pruned to eliminate duplicates Z: 16 6.998 1.651 0.071 0.482 1.000 0.333 CB 1.041 14 residues pruned to eliminate duplicates Z: 6 2.945 1.615 0.344 0.371 1.000 0.400 CB 0.697 Z: 7 4.726 1.542 0.421 0.615 0.833 0.500 CB 0.947 6 1.686 1.580 0.717 0.413 0.800 0.600 CB 0.381 ? Z: 6 3.442 1.510 0.645 0.345 1.000 0.200 CB 0.733 6 residues pruned to eliminate duplicates Z: 17 9.501 1.744 0.574 0.385 0.875 0.438 CB 1.118 17 residues pruned to eliminate duplicates Z: 20 8.569 1.769 0.832 0.367 0.842 0.474 CB 0.831 20 residues pruned to eliminate duplicates Z: 14 8.054 1.802 0.503 0.407 0.846 0.462 CB 1.075 14 residues pruned to eliminate duplicates Z: 18 6.741 1.784 0.690 0.344 0.824 0.588 CB 0.781 18 residues pruned to eliminate duplicates Z: 19 8.190 1.722 0.765 0.347 0.833 0.500 CB 0.900 19 residues pruned to eliminate duplicates Z: 18 7.124 1.726 0.582 0.327 0.824 0.471 CB 0.929 18 residues pruned to eliminate duplicates Z: 15 7.690 1.818 0.585 0.364 0.857 0.500 CB 0.963 15 residues pruned to eliminate duplicates Z: 18 7.627 1.805 0.694 0.337 0.824 0.294 CB 0.877 18 residues pruned to eliminate duplicates Z: 19 8.626 1.800 0.644 0.317 0.833 0.444 CB 1.008 19 residues pruned to eliminate duplicates Z: 19 8.865 1.810 0.627 0.330 0.833 0.444 CB 1.026 19 residues pruned to eliminate duplicates Z: 9 6.633 1.681 0.575 0.451 1.000 0.750 CB 0.931 9 residues pruned to eliminate duplicates Z: 23 9.015 1.614 0.604 0.291 0.909 0.409 CB 1.032 23 residues pruned to eliminate duplicates Z: 12 9.319 1.833 0.844 0.388 0.909 0.727 CB 1.030 12 residues pruned to eliminate duplicates Z: 24 7.144 1.644 0.560 0.262 0.783 0.391 CB 0.974 15 residues pruned to eliminate duplicates Z: 18 32.912 1.874 0.900 0.929 1.000 0.824 CA 1.569 18 residues pruned to eliminate duplicates Z: 20 27.361 1.780 0.892 0.896 0.947 0.684 CA 1.410 20 residues pruned to eliminate duplicates Z: 19 27.214 1.911 0.852 0.775 0.944 0.667 CB 1.505 19 residues pruned to eliminate duplicates Z: 20 24.432 1.881 0.779 0.774 0.895 0.526 N 1.470 20 residues pruned to eliminate duplicates Z: 20 25.036 1.861 0.856 0.748 0.895 0.526 N 1.489 20 residues pruned to eliminate duplicates Z: 19 28.081 1.898 0.831 0.797 0.944 0.611 CA 1.554 19 residues pruned to eliminate duplicates Z: 19 29.047 1.915 0.950 0.788 0.944 0.667 CB 1.507 19 residues pruned to eliminate duplicates Z: 17 30.828 1.925 0.888 0.933 1.000 0.562 CA 1.480 17 residues pruned to eliminate duplicates Z: 19 27.936 1.903 0.818 0.844 0.944 0.611 CB 1.500 19 residues pruned to eliminate duplicates Z: 23 21.866 1.826 0.657 0.679 0.909 0.591 CB 1.437 23 residues pruned to eliminate duplicates Z: 19 28.377 1.873 0.771 0.832 1.000 0.556 N 1.513 19 residues pruned to eliminate duplicates Z: 20 24.392 1.845 0.740 0.776 0.895 0.368 CA 1.527 20 residues pruned to eliminate duplicates Z: 19 25.755 1.901 0.956 0.767 0.944 0.389 CB 1.365 19 residues pruned to eliminate duplicates Z: 20 24.683 1.896 0.864 0.745 0.895 0.737 CB 1.438 20 residues pruned to eliminate duplicates Z: 19 26.987 1.913 0.769 0.769 0.944 0.389 CA 1.568 19 residues pruned to eliminate duplicates Z: 20 23.248 1.846 0.820 0.781 0.895 0.421 N 1.385 20 residues pruned to eliminate duplicates Z: 8 2.034 1.363 0.755 0.197 0.714 0.286 CB 0.646 Z: 6 2.676 1.457 0.942 0.476 0.600 0.000 N 0.722 6 residues pruned to eliminate duplicates Z: 17 8.030 1.740 0.519 0.459 0.812 0.500 CB 0.975 25 residues pruned to eliminate duplicates Z: 15 14.271 1.816 0.798 0.590 1.000 0.571 CB 1.071 13 residues pruned to eliminate duplicates Z: 6 2.028 1.284 0.616 0.348 0.800 0.200 N 0.644 8 1.563 1.037 0.496 0.583 1.000 0.714 CB 0.352 ? 6 1.619 1.338 0.520 0.415 0.800 0.000 CB 0.486 ? Z: 9 2.276 1.462 0.335 0.452 0.875 0.375 CB 0.495 9 residues pruned to eliminate duplicates Z: 17 15.672 1.922 0.635 0.462 0.938 0.562 CB 1.382 17 residues pruned to eliminate duplicates Z: 32 25.565 1.964 0.739 0.499 0.935 0.548 CB 1.438 32 residues pruned to eliminate duplicates Z: 33 24.695 1.964 0.702 0.479 0.906 0.562 CB 1.472 33 residues pruned to eliminate duplicates Z: 33 29.046 1.955 0.802 0.509 0.969 0.531 CB 1.492 33 residues pruned to eliminate duplicates Z: 14 13.104 1.921 0.669 0.490 0.923 0.615 CB 1.240 14 residues pruned to eliminate duplicates Z: 23 15.959 1.799 0.870 0.378 0.864 0.500 CB 1.335 23 residues pruned to eliminate duplicates Z: 35 24.118 1.951 0.619 0.453 0.971 0.706 CB 1.415 35 residues pruned to eliminate duplicates Z: 32 25.368 1.939 0.732 0.477 0.968 0.516 CB 1.434 32 residues pruned to eliminate duplicates Z: 15 14.019 1.911 0.719 0.497 0.929 0.571 CB 1.233 15 residues pruned to eliminate duplicates Z: 34 25.762 1.914 0.704 0.473 1.000 0.545 CB 1.413 34 residues pruned to eliminate duplicates Z: 15 13.314 1.868 0.863 0.440 0.857 0.643 CB 1.268 15 residues pruned to eliminate duplicates Z: 14 15.184 1.865 0.825 0.469 1.000 0.538 CB 1.277 14 residues pruned to eliminate duplicates Z: 36 29.100 1.940 0.835 0.481 0.943 0.571 CB 1.494 36 residues pruned to eliminate duplicates Z: 34 26.141 1.923 0.709 0.497 0.939 0.545 CA 1.478 34 residues pruned to eliminate duplicates Z: 34 27.269 1.981 0.734 0.477 0.970 0.606 CB 1.458 34 residues pruned to eliminate duplicates Z: 34 27.473 1.976 0.748 0.473 0.939 0.576 CB 1.515 34 residues pruned to eliminate duplicates Z: 31 26.360 1.955 0.753 0.490 0.933 0.633 CB 1.519 31 residues pruned to eliminate duplicates Z: 24 18.763 1.858 0.653 0.453 0.957 0.478 CB 1.397 24 residues pruned to eliminate duplicates Z: 15 20.197 2.082 0.583 0.567 1.000 0.643 CB 1.535 15 residues pruned to eliminate duplicates Z: 31 27.877 1.993 0.691 0.518 1.000 0.567 CB 1.483 31 residues pruned to eliminate duplicates Z: 19 18.642 1.957 0.643 0.481 0.944 0.556 CA 1.474 19 residues pruned to eliminate duplicates Z: 17 20.083 2.020 0.563 0.530 1.000 0.625 CB 1.544 17 residues pruned to eliminate duplicates Z: 15 18.202 2.080 0.592 0.530 0.929 0.643 CB 1.535 15 residues pruned to eliminate duplicates Z: 18 18.089 1.906 0.685 0.602 0.882 0.588 CB 1.404 18 residues pruned to eliminate duplicates Z: 18 14.815 1.924 0.550 0.539 0.882 0.588 CB 1.314 18 residues pruned to eliminate duplicates Z: 17 19.700 2.020 0.669 0.461 0.938 0.500 CA 1.622 17 residues pruned to eliminate duplicates Z: 16 17.108 2.017 0.613 0.520 0.933 0.600 CA 1.426 16 residues pruned to eliminate duplicates Z: 16 22.279 2.052 0.672 0.573 1.000 0.733 CB 1.562 16 residues pruned to eliminate duplicates Z: 17 17.531 1.991 0.681 0.497 0.938 0.375 CB 1.400 17 residues pruned to eliminate duplicates Z: 32 26.942 1.947 0.792 0.497 0.968 0.645 CB 1.437 32 residues pruned to eliminate duplicates Z: 18 16.027 1.969 0.630 0.456 0.882 0.647 CB 1.435 18 residues pruned to eliminate duplicates Z: 17 16.708 1.982 0.619 0.521 0.938 0.562 CB 1.360 17 residues pruned to eliminate duplicates Z: 30 21.096 1.897 0.490 0.644 0.897 0.828 CA 1.351 30 residues pruned to eliminate duplicates Z: 26 27.348 1.974 0.759 0.686 0.920 0.800 CA 1.443 26 residues pruned to eliminate duplicates Z: 27 25.798 1.934 0.717 0.659 1.000 0.808 CB 1.314 27 residues pruned to eliminate duplicates Z: 15 6.823 1.793 0.479 0.305 0.786 0.571 CB 1.088 15 residues pruned to eliminate duplicates Z: 25 19.367 1.972 0.510 0.586 0.875 0.708 CA 1.397 25 residues pruned to eliminate duplicates Z: 11 13.457 1.855 0.560 0.618 1.000 0.800 CA 1.316 10 residues pruned to eliminate duplicates Z: 6 2.822 1.648 0.597 0.242 0.800 0.200 CA 0.808 6 residues pruned to eliminate duplicates Z: 62 34.629 1.918 0.801 0.543 0.902 0.721 CB 1.365 62 residues pruned to eliminate duplicates Z: 17 22.184 1.863 0.780 0.773 1.000 0.938 CA 1.315 17 residues pruned to eliminate duplicates Z: 26 24.605 1.992 0.756 0.659 0.880 0.760 CA 1.380 26 residues pruned to eliminate duplicates Z: 45 28.104 1.956 0.667 0.550 0.864 0.705 CB 1.433 45 residues pruned to eliminate duplicates Z: 26 25.566 1.991 0.786 0.644 0.880 0.720 CA 1.428 26 residues pruned to eliminate duplicates Z: 42 28.341 1.962 0.775 0.568 0.854 0.659 CB 1.394 42 residues pruned to eliminate duplicates Z: 19 24.426 1.961 0.940 0.673 0.944 0.778 CB 1.366 19 residues pruned to eliminate duplicates Z: 24 27.720 1.994 0.835 0.687 0.913 0.783 CB 1.458 24 residues pruned to eliminate duplicates Z: 26 28.294 1.991 0.778 0.656 0.960 0.760 CA 1.441 26 residues pruned to eliminate duplicates Z: 48 31.333 1.936 0.751 0.568 0.915 0.723 CB 1.379 48 residues pruned to eliminate duplicates Z: 47 34.062 1.955 0.864 0.558 0.957 0.783 CB 1.362 47 residues pruned to eliminate duplicates Z: 27 26.536 1.994 0.811 0.659 0.885 0.692 CA 1.406 27 residues pruned to eliminate duplicates Z: 28 29.958 1.961 0.777 0.686 1.000 0.741 CA 1.394 28 residues pruned to eliminate duplicates Z: 26 26.568 1.979 0.798 0.675 0.920 0.760 CB 1.381 26 residues pruned to eliminate duplicates Z: 36 26.545 1.911 0.709 0.579 0.914 0.686 CB 1.393 36 residues pruned to eliminate duplicates Z: 54 31.588 1.938 0.720 0.548 0.925 0.623 CB 1.343 62 residues pruned to eliminate duplicates Z: 18 19.690 1.882 0.868 0.731 0.941 0.882 CA 1.172 18 residues pruned to eliminate duplicates Z: 42 24.087 1.848 0.797 0.498 0.878 0.756 CB 1.293 79 residues pruned to eliminate duplicates Z: 37 22.637 1.898 0.675 0.541 0.917 0.667 CB 1.244 37 residues pruned to eliminate duplicates Z: 36 26.498 1.917 0.620 0.584 0.971 0.629 CA 1.370 36 residues pruned to eliminate duplicates Z: 53 32.604 1.944 0.656 0.531 0.962 0.712 CA 1.416 53 residues pruned to eliminate duplicates Z: 36 24.732 1.886 0.675 0.499 0.943 0.714 CA 1.405 36 residues pruned to eliminate duplicates Z: 49 29.652 1.949 0.716 0.515 0.896 0.729 CB 1.408 49 residues pruned to eliminate duplicates Z: 37 28.856 1.887 0.918 0.631 0.889 0.722 CB 1.321 37 residues pruned to eliminate duplicates Z: 13 10.896 1.674 0.500 0.539 0.917 0.750 N 1.314 13 residues pruned to eliminate duplicates Z: 40 25.064 1.832 0.781 0.594 0.872 0.718 CA 1.290 40 residues pruned to eliminate duplicates 335 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 13 E: 11 F: 13 G: 12 H: 14 I: 6 J: 39 K: 18 L: 16 M: 174 CC for partial structure against native data = 30.23 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.467, Connect. = 0.738 for dens.mod. cycle 1 = 0.300, Contrast = 0.545, Connect. = 0.762 for dens.mod. cycle 2 = 0.300, Contrast = 0.622, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.630, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.636, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.638, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.640, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.640, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.640, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.640, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1843 peaks > 0.5 sigma used to seed fragment search Space for about 647 unique residues taking solvent into account 498 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 22.964 2.119 0.606 0.509 0.895 0.632 CA 1.715 B: 21 20.749 2.048 0.609 0.452 0.850 0.550 CB 1.740 21 residues pruned to eliminate duplicates C: 17 19.371 2.125 0.475 0.524 0.875 0.625 CB 1.724 17 residues pruned to eliminate duplicates D: 17 11.124 2.069 0.377 0.380 0.750 0.562 CA 1.479 17 residues pruned to eliminate duplicates E: 16 12.653 1.822 0.656 0.405 0.867 0.533 CB 1.380 F: 15 25.903 2.010 0.940 0.768 0.929 0.714 CB 1.508 G: 18 20.926 1.890 0.517 0.879 0.941 0.824 CA 1.364 H: 6 8.986 2.010 0.433 0.705 0.800 0.600 CB 1.447 I: 13 13.793 1.952 0.498 0.458 0.917 0.417 CB 1.551 13 residues pruned to eliminate duplicates J: 27 26.038 2.033 0.581 0.579 0.923 0.654 CB 1.595 20 residues pruned to eliminate duplicates K: 23 27.760 2.004 0.749 0.874 0.955 0.727 CB 1.287 L: 29 24.280 2.031 0.629 0.486 0.857 0.679 CA 1.642 29 residues pruned to eliminate duplicates M: 15 29.248 1.956 1.058 0.756 1.000 0.643 CB 1.546 15 residues pruned to eliminate duplicates N: 13 12.802 1.797 0.563 0.495 0.917 0.667 N 1.443 O: 10 10.505 1.724 0.207 0.824 1.000 0.778 CB 1.272 11 residues pruned to eliminate duplicates P: 27 33.999 2.078 0.740 0.624 0.962 0.654 CA 1.706 27 residues pruned to eliminate duplicates Q: 23 26.995 1.974 0.912 0.792 0.909 0.818 CB 1.299 23 residues pruned to eliminate duplicates R: 15 20.956 1.940 0.601 0.845 0.929 0.857 CB 1.443 15 residues pruned to eliminate duplicates S: 21 31.999 2.033 0.860 0.862 1.000 0.750 CB 1.389 21 residues pruned to eliminate duplicates T: 17 20.663 2.123 0.728 0.520 0.750 0.625 CA 1.841 17 residues pruned to eliminate duplicates U: 20 29.580 2.063 0.818 0.882 0.947 0.737 CB 1.381 20 residues pruned to eliminate duplicates V: 20 28.711 2.057 0.780 0.902 0.947 0.947 CB 1.355 20 residues pruned to eliminate duplicates W: 12 4.522 1.678 0.237 0.266 0.909 0.455 CB 0.942 2 residues pruned to eliminate duplicates X: 28 22.613 2.022 0.376 0.556 0.926 0.630 CB 1.601 28 residues pruned to eliminate duplicates Y: 20 16.907 2.008 0.654 0.435 0.737 0.526 CB 1.695 20 residues pruned to eliminate duplicates Z: 22 23.888 1.774 0.765 0.947 0.952 0.857 CB 1.207 15 residues pruned to eliminate duplicates Z: 23 27.412 1.945 1.031 0.812 0.909 0.773 CB 1.240 23 residues pruned to eliminate duplicates Z: 16 18.596 1.896 0.658 0.563 0.933 0.533 CA 1.539 15 residues pruned to eliminate duplicates Z: 20 28.887 2.063 0.969 0.896 0.947 0.737 CB 1.233 21 residues pruned to eliminate duplicates Z: 15 21.480 1.929 0.531 0.887 1.000 0.929 CA 1.402 Z: 8 2.738 1.760 0.708 0.455 0.857 0.429 CB 0.420 Z: 7 9.231 1.668 0.633 0.765 0.833 0.667 CB 1.313 Z: 13 14.198 1.931 0.495 0.468 0.917 0.583 N 1.601 13 residues pruned to eliminate duplicates Z: 18 26.362 1.936 0.739 0.890 0.882 0.765 CA 1.549 17 residues pruned to eliminate duplicates Z: 18 23.340 2.108 0.600 0.588 0.941 0.647 CA 1.640 18 residues pruned to eliminate duplicates Z: 15 17.488 1.905 0.514 0.878 1.000 0.929 CA 1.176 15 residues pruned to eliminate duplicates Z: 19 29.641 1.895 0.906 0.871 1.000 0.500 CB 1.412 18 residues pruned to eliminate duplicates Z: 20 24.333 1.786 0.719 0.890 0.947 0.842 CA 1.381 20 residues pruned to eliminate duplicates Z: 18 19.409 1.775 0.671 0.576 1.000 0.706 CA 1.475 Z: 28 28.481 2.061 0.724 0.586 0.852 0.667 CB 1.668 28 residues pruned to eliminate duplicates Z: 20 33.765 1.942 1.141 0.940 1.000 0.895 CB 1.294 20 residues pruned to eliminate duplicates Z: 6 2.581 1.608 0.539 0.299 0.600 0.600 CB 0.973 Z: 13 12.388 1.866 0.558 0.464 0.833 0.583 CB 1.531 13 residues pruned to eliminate duplicates Z: 8 7.325 1.986 0.145 0.520 1.000 0.857 CB 1.194 Z: 16 16.199 1.932 0.495 0.549 0.933 0.667 CB 1.478 Z: 20 17.420 1.768 0.830 0.459 0.947 0.632 N 1.360 18 residues pruned to eliminate duplicates Z: 16 22.649 1.833 0.659 0.877 1.000 0.867 CA 1.396 15 residues pruned to eliminate duplicates Z: 21 21.657 1.959 0.499 0.841 0.900 0.800 CB 1.367 21 residues pruned to eliminate duplicates Z: 21 25.442 1.812 0.670 0.838 1.000 0.650 CA 1.405 21 residues pruned to eliminate duplicates Z: 9 6.019 1.528 0.455 0.363 0.875 0.375 CB 1.268 Z: 6 7.231 1.792 0.472 0.520 0.800 0.400 CA 1.502 Z: 23 25.353 1.979 0.623 0.854 0.955 0.909 CB 1.303 23 residues pruned to eliminate duplicates Z: 16 26.622 2.215 0.785 0.609 0.867 0.600 CA 1.810 16 residues pruned to eliminate duplicates Z: 18 24.597 2.094 0.573 0.605 0.941 0.706 CB 1.741 17 residues pruned to eliminate duplicates Z: 24 27.744 2.019 0.811 0.709 0.913 0.696 CA 1.433 23 residues pruned to eliminate duplicates Z: 21 24.914 2.019 0.652 0.856 0.950 0.850 CB 1.296 21 residues pruned to eliminate duplicates Z: 10 11.463 1.749 0.732 0.542 1.000 0.778 CB 1.210 Z: 22 20.293 2.020 0.481 0.525 0.857 0.524 CB 1.685 22 residues pruned to eliminate duplicates Z: 14 12.376 1.957 0.207 0.549 0.923 0.692 CA 1.501 15 residues pruned to eliminate duplicates Z: 16 21.511 1.907 0.829 0.889 1.000 0.800 CB 1.146 16 residues pruned to eliminate duplicates Z: 22 28.765 1.961 0.882 0.854 0.952 0.810 CB 1.319 22 residues pruned to eliminate duplicates Z: 14 23.120 1.923 0.865 0.837 0.923 0.615 CB 1.449 14 residues pruned to eliminate duplicates Z: 16 7.164 1.809 0.313 0.488 0.800 0.533 CB 0.985 16 residues pruned to eliminate duplicates Z: 19 28.464 1.915 0.725 0.860 1.000 0.556 CA 1.494 19 residues pruned to eliminate duplicates Z: 14 18.326 1.842 0.841 0.538 1.000 0.692 CB 1.444 Z: 14 11.833 1.999 0.602 0.372 0.923 0.462 CB 1.274 Z: 7 6.827 1.640 0.608 0.584 0.833 0.833 CA 1.169 Z: 11 15.994 1.856 0.771 0.661 0.900 0.800 O 1.474 11 residues pruned to eliminate duplicates Z: 16 28.995 2.217 0.779 0.628 0.933 0.667 CA 1.803 16 residues pruned to eliminate duplicates Z: 6 6.741 1.792 0.697 0.551 0.800 0.800 CB 1.179 Z: 6 5.262 1.746 0.228 0.433 1.000 0.800 CB 1.177 Z: 16 7.421 1.706 0.614 0.518 0.800 0.533 CB 0.855 16 residues pruned to eliminate duplicates Z: 20 28.150 1.839 0.867 0.881 0.947 0.579 CA 1.437 20 residues pruned to eliminate duplicates Z: 10 9.365 1.822 0.360 0.536 0.889 0.667 CB 1.369 Z: 32 24.131 1.954 0.670 0.484 0.968 0.516 CB 1.395 31 residues pruned to eliminate duplicates Z: 18 16.938 1.799 0.586 0.553 0.941 0.706 N 1.452 18 residues pruned to eliminate duplicates Z: 11 10.623 1.725 0.268 0.918 1.000 1.000 CB 1.083 Z: 25 23.503 1.987 0.568 0.670 0.958 0.792 CB 1.373 25 residues pruned to eliminate duplicates Z: 15 16.831 1.637 0.638 0.898 1.000 0.857 CA 1.200 7 residues pruned to eliminate duplicates Z: 20 23.347 1.927 0.581 0.832 1.000 0.789 CB 1.320 20 residues pruned to eliminate duplicates Z: 33 19.500 1.731 0.721 0.513 0.938 0.562 CB 1.219 15 residues pruned to eliminate duplicates Z: 8 4.215 1.644 0.598 0.351 0.857 0.714 CB 0.831 Z: 44 22.879 1.932 0.416 0.530 0.884 0.651 CB 1.402 46 residues pruned to eliminate duplicates Z: 7 4.581 1.572 0.202 0.473 0.833 0.500 N 1.221 Z: 10 3.656 1.704 0.335 0.277 0.667 0.556 CB 1.033 6 residues pruned to eliminate duplicates Z: 20 17.185 1.718 0.721 0.476 0.947 0.737 CA 1.442 20 residues pruned to eliminate duplicates Z: 26 26.397 2.018 0.712 0.620 0.960 0.680 CB 1.421 26 residues pruned to eliminate duplicates Z: 15 13.915 2.006 0.673 0.459 0.857 0.643 CB 1.347 15 residues pruned to eliminate duplicates Z: 19 27.227 1.792 0.884 0.917 1.000 0.500 CA 1.342 19 residues pruned to eliminate duplicates Z: 17 9.441 1.623 0.700 0.422 0.750 0.625 CB 1.238 12 residues pruned to eliminate duplicates Z: 8 6.411 1.847 0.641 0.538 0.714 0.571 CA 1.078 Z: 17 13.284 1.952 0.650 0.467 0.812 0.500 CA 1.313 17 residues pruned to eliminate duplicates Z: 11 11.562 1.695 0.427 0.884 1.000 0.900 CB 1.092 11 residues pruned to eliminate duplicates Z: 17 11.109 1.870 0.634 0.425 0.875 0.250 CB 1.123 16 residues pruned to eliminate duplicates Z: 16 15.061 1.866 0.734 0.529 0.800 0.600 CB 1.460 16 residues pruned to eliminate duplicates Z: 9 14.044 1.853 0.407 0.913 1.000 1.000 CB 1.348 9 residues pruned to eliminate duplicates Z: 6 4.672 1.625 0.526 0.798 0.800 0.800 CB 0.812 Z: 16 15.091 1.843 0.698 0.532 0.867 0.667 N 1.392 16 residues pruned to eliminate duplicates Z: 11 9.164 1.898 0.577 0.536 0.800 0.700 CB 1.168 10 residues pruned to eliminate duplicates Z: 14 14.103 1.860 0.634 0.658 0.846 0.385 CA 1.314 15 residues pruned to eliminate duplicates Z: 14 5.779 1.585 0.378 0.381 0.846 0.462 CB 0.984 Z: 19 15.826 1.753 0.558 0.507 1.000 0.500 N 1.356 19 residues pruned to eliminate duplicates Z: 15 24.342 1.923 0.888 0.847 1.000 0.786 CA 1.330 15 residues pruned to eliminate duplicates Z: 21 17.780 1.867 0.635 0.427 0.950 0.550 CA 1.479 34 residues pruned to eliminate duplicates Z: 14 7.584 1.845 0.361 0.368 0.769 0.692 CB 1.255 13 residues pruned to eliminate duplicates Z: 15 15.384 1.749 0.926 0.524 0.857 0.714 CA 1.390 16 residues pruned to eliminate duplicates Z: 14 19.102 1.890 0.776 0.600 0.923 0.615 N 1.554 14 residues pruned to eliminate duplicates Z: 9 3.435 1.539 0.015 0.443 0.875 0.625 CB 0.942 Z: 10 6.660 1.915 0.352 0.425 0.889 0.444 CB 1.043 10 residues pruned to eliminate duplicates Z: 8 5.519 1.738 0.714 0.476 0.714 0.571 CB 1.005 14 residues pruned to eliminate duplicates Z: 19 28.737 1.922 0.671 0.911 1.000 0.722 CA 1.495 19 residues pruned to eliminate duplicates Z: 12 14.464 1.658 0.551 0.865 1.000 0.909 CB 1.243 11 residues pruned to eliminate duplicates Z: 17 23.745 2.100 0.722 0.569 0.875 0.562 CA 1.756 17 residues pruned to eliminate duplicates Z: 15 17.755 1.592 1.020 0.859 1.000 0.786 CB 1.086 15 residues pruned to eliminate duplicates Z: 14 15.243 1.923 0.478 0.510 0.923 0.538 CB 1.596 14 residues pruned to eliminate duplicates Z: 6 2.532 1.547 0.123 0.330 0.800 0.600 CB 0.981 Z: 8 14.132 1.843 0.778 0.684 1.000 0.714 CA 1.377 10 residues pruned to eliminate duplicates Z: 20 25.826 1.841 0.713 0.917 0.947 0.632 CB 1.400 20 residues pruned to eliminate duplicates Z: 10 17.441 1.986 0.612 0.603 1.000 0.778 CB 1.647 11 residues pruned to eliminate duplicates Z: 7 11.101 1.882 0.667 0.738 1.000 0.833 CA 1.166 7 residues pruned to eliminate duplicates Z: 7 7.135 1.576 0.383 0.647 1.000 0.667 CA 1.165 Z: 21 24.241 2.020 0.574 0.832 0.900 0.750 CB 1.421 21 residues pruned to eliminate duplicates Z: 16 13.062 1.952 0.419 0.514 0.933 0.667 CB 1.286 16 residues pruned to eliminate duplicates Z: 10 3.775 1.479 0.445 0.233 0.778 0.444 CB 1.034 Z: 32 20.520 1.978 0.600 0.468 0.839 0.484 CA 1.433 40 residues pruned to eliminate duplicates Z: 14 9.975 1.750 0.626 0.434 0.846 0.385 CB 1.230 11 residues pruned to eliminate duplicates Z: 16 14.254 1.820 0.495 0.576 0.933 0.667 CB 1.347 16 residues pruned to eliminate duplicates Z: 12 4.542 1.633 0.418 0.356 0.727 0.455 CB 0.950 Z: 15 8.629 1.575 0.719 0.430 0.786 0.357 CA 1.165 15 residues pruned to eliminate duplicates Z: 15 14.297 1.637 0.524 0.803 0.929 0.643 CA 1.266 15 residues pruned to eliminate duplicates Z: 6 5.788 1.700 0.121 0.617 1.000 0.800 CB 1.216 6 residues pruned to eliminate duplicates Z: 26 13.036 1.846 0.461 0.398 0.760 0.520 CA 1.417 26 residues pruned to eliminate duplicates Z: 18 29.613 1.883 0.876 0.924 1.000 0.706 CA 1.427 18 residues pruned to eliminate duplicates Z: 13 2.796 1.350 0.371 0.369 0.667 0.583 CB 0.753 Z: 19 27.198 1.825 0.921 0.916 0.889 0.667 N 1.454 19 residues pruned to eliminate duplicates Z: 10 9.851 1.731 0.418 0.808 0.889 0.667 CB 1.151 10 residues pruned to eliminate duplicates Z: 14 7.818 1.585 0.380 0.441 0.846 0.385 N 1.246 14 residues pruned to eliminate duplicates Z: 19 18.750 1.782 0.704 0.589 0.944 0.556 N 1.414 19 residues pruned to eliminate duplicates Z: 16 21.328 1.844 0.748 0.830 1.000 0.800 CA 1.285 16 residues pruned to eliminate duplicates Z: 14 17.419 1.871 0.860 0.816 0.846 0.538 CB 1.247 14 residues pruned to eliminate duplicates Z: 7 6.373 1.556 0.668 0.392 0.833 0.500 N 1.348 7 residues pruned to eliminate duplicates Z: 14 5.922 1.751 0.395 0.269 0.769 0.231 CB 1.137 Z: 31 16.768 1.905 0.709 0.456 0.767 0.567 CB 1.282 35 residues pruned to eliminate duplicates Z: 9 7.240 1.705 0.841 0.441 0.875 0.375 CB 0.991 Z: 24 21.853 1.937 0.348 0.854 0.957 0.870 CB 1.347 24 residues pruned to eliminate duplicates Z: 19 16.657 1.745 0.792 0.441 0.944 0.722 CB 1.412 19 residues pruned to eliminate duplicates Z: 13 14.488 1.809 0.688 0.523 0.917 0.500 CB 1.460 Z: 9 4.402 1.723 0.150 0.679 0.750 0.750 CB 0.888 Z: 8 8.415 1.543 0.813 0.865 0.857 0.429 CB 0.972 Z: 31 14.344 1.641 0.546 0.442 0.867 0.467 CB 1.265 25 residues pruned to eliminate duplicates Z: 12 14.391 1.721 0.464 0.892 1.000 0.909 CB 1.237 12 residues pruned to eliminate duplicates Z: 17 13.400 1.744 0.621 0.487 0.875 0.750 CB 1.371 17 residues pruned to eliminate duplicates Z: 20 11.560 1.830 0.392 0.466 0.895 0.474 CB 1.204 33 residues pruned to eliminate duplicates Z: 8 2.896 1.483 0.313 0.213 0.714 0.429 CA 1.103 Z: 19 8.120 1.643 0.462 0.416 0.722 0.444 N 1.205 19 residues pruned to eliminate duplicates Z: 15 20.743 1.946 0.733 0.739 0.929 0.571 CB 1.429 15 residues pruned to eliminate duplicates Z: 12 8.243 1.774 0.602 0.443 0.818 0.545 CB 1.133 12 residues pruned to eliminate duplicates Z: 14 15.859 1.657 0.644 0.844 1.000 0.846 CB 1.201 14 residues pruned to eliminate duplicates Z: 7 2.766 1.570 0.116 0.483 0.667 0.333 CB 0.983 5 residues pruned to eliminate duplicates Z: 30 22.991 1.986 0.524 0.521 0.862 0.586 N 1.602 28 residues pruned to eliminate duplicates Z: 14 7.178 1.777 0.138 0.396 0.846 0.462 CB 1.298 6 residues pruned to eliminate duplicates Z: 9 5.812 1.449 0.791 0.445 1.000 0.750 N 0.838 8 1.552 1.318 0.606 0.203 0.571 0.571 CB 0.690 ? Z: 7 4.524 1.377 0.295 0.528 1.000 0.500 N 1.008 Z: 6 4.199 1.742 -0.116 0.685 1.000 0.800 CB 1.029 Z: 12 3.075 1.638 -0.034 0.407 0.909 0.545 CB 0.711 Z: 21 26.533 2.036 0.700 0.832 0.950 0.800 CB 1.355 21 residues pruned to eliminate duplicates Z: 13 16.766 1.698 0.871 0.893 1.000 0.833 CB 1.094 13 residues pruned to eliminate duplicates Z: 7 4.822 1.709 0.213 0.299 0.833 0.500 CB 1.425 7 residues pruned to eliminate duplicates Z: 13 14.447 1.605 0.561 0.891 1.000 0.833 CB 1.196 13 residues pruned to eliminate duplicates Z: 7 3.106 1.973 -0.221 0.296 0.667 0.500 CB 1.555 7 residues pruned to eliminate duplicates Z: 15 6.565 1.721 0.541 0.462 0.714 0.429 CB 0.963 15 residues pruned to eliminate duplicates Z: 12 6.156 1.600 0.905 0.388 0.727 0.364 CB 0.943 11 residues pruned to eliminate duplicates Z: 10 3.625 1.668 0.115 0.308 0.667 0.556 CB 1.207 10 residues pruned to eliminate duplicates Z: 11 10.798 1.671 0.769 0.877 0.800 0.700 CB 1.048 11 residues pruned to eliminate duplicates Z: 6 2.414 1.198 0.468 0.517 1.000 0.200 CB 0.603 Z: 14 16.356 1.700 0.816 0.858 0.923 0.692 CB 1.173 14 residues pruned to eliminate duplicates Z: 38 25.715 1.952 0.807 0.624 0.919 0.541 CB 1.160 35 residues pruned to eliminate duplicates Z: 18 13.304 1.783 0.668 0.582 0.765 0.647 CB 1.311 18 residues pruned to eliminate duplicates Z: 17 18.897 2.015 0.633 0.508 0.938 0.500 CB 1.519 17 residues pruned to eliminate duplicates Z: 10 2.967 1.562 0.246 0.264 0.556 0.222 N 1.198 Z: 7 3.920 1.448 0.758 0.450 0.667 0.500 CB 0.994 Z: 8 2.992 1.553 0.242 0.220 0.857 0.571 CB 0.950 8 residues pruned to eliminate duplicates Z: 16 7.595 1.695 0.234 0.403 0.867 0.533 CB 1.197 16 residues pruned to eliminate duplicates Z: 6 3.062 1.328 0.618 0.610 0.600 0.400 N 0.957 6 residues pruned to eliminate duplicates Z: 7 4.933 1.695 0.241 0.358 0.833 0.833 CB 1.340 7 residues pruned to eliminate duplicates Z: 14 13.372 1.738 0.734 0.533 0.846 0.462 N 1.407 8 residues pruned to eliminate duplicates Z: 30 25.128 1.982 0.834 0.565 0.897 0.552 CB 1.344 30 residues pruned to eliminate duplicates Z: 18 18.034 1.913 0.617 0.610 1.000 0.588 CB 1.274 18 residues pruned to eliminate duplicates Z: 7 2.207 1.589 0.063 0.652 0.833 0.500 CB 0.555 4 residues pruned to eliminate duplicates Z: 15 16.324 1.617 0.693 0.803 1.000 0.786 CB 1.223 15 residues pruned to eliminate duplicates 6 1.892 1.359 0.100 0.316 0.800 0.800 N 0.867 ? Z: 10 10.556 1.700 0.775 0.460 0.889 0.444 CB 1.366 9 residues pruned to eliminate duplicates Z: 12 13.413 1.794 0.734 0.543 0.909 0.636 CB 1.371 12 residues pruned to eliminate duplicates Z: 6 3.892 1.332 0.340 0.559 1.000 0.600 CB 0.921 Z: 17 5.352 1.456 0.432 0.322 0.812 0.500 CB 0.961 32 residues pruned to eliminate duplicates Z: 11 17.082 1.784 0.749 0.872 1.000 0.800 CB 1.261 12 residues pruned to eliminate duplicates Z: 13 6.464 1.686 0.426 0.466 0.833 0.417 CB 0.964 13 residues pruned to eliminate duplicates Z: 26 18.853 2.022 0.375 0.699 0.920 0.800 CB 1.229 26 residues pruned to eliminate duplicates Z: 6 5.259 1.654 0.423 0.556 0.800 0.200 N 1.182 Z: 9 4.429 1.619 0.267 0.574 0.875 0.250 CB 0.812 9 residues pruned to eliminate duplicates 6 1.852 1.558 0.130 0.294 0.600 0.600 CB 0.988 ? Z: 16 10.715 1.878 0.247 0.464 0.867 0.467 CB 1.415 16 residues pruned to eliminate duplicates Z: 31 16.572 1.884 0.483 0.456 0.833 0.567 CA 1.360 31 residues pruned to eliminate duplicates 7 1.904 1.166 0.794 0.428 0.667 0.500 CB 0.600 ? Z: 9 10.110 1.845 0.329 0.648 1.000 0.750 CB 1.270 9 residues pruned to eliminate duplicates Z: 14 24.821 1.978 0.986 0.874 0.923 0.692 CB 1.382 14 residues pruned to eliminate duplicates Z: 6 5.605 1.248 0.448 0.800 1.000 0.600 CB 1.067 Z: 13 12.096 1.728 0.381 0.825 0.917 0.917 CA 1.205 13 residues pruned to eliminate duplicates Z: 6 6.930 1.648 0.635 0.531 1.000 0.400 CB 1.116 6 residues pruned to eliminate duplicates Z: 14 17.493 2.051 0.704 0.439 0.923 0.462 CB 1.603 14 residues pruned to eliminate duplicates Z: 10 13.097 1.991 0.720 0.649 0.889 0.556 CB 1.249 10 residues pruned to eliminate duplicates Z: 6 3.387 1.656 -0.101 0.473 0.800 0.600 CB 1.307 Z: 7 3.642 1.439 0.044 0.497 0.833 0.333 C 1.192 Z: 21 9.276 1.671 0.343 0.470 0.800 0.600 CB 1.192 21 residues pruned to eliminate duplicates Z: 13 5.465 1.638 0.240 0.339 0.833 0.417 CB 1.111 13 residues pruned to eliminate duplicates Z: 9 5.372 1.531 0.122 0.544 0.875 0.500 CB 1.211 16 residues pruned to eliminate duplicates Z: 7 5.659 1.554 0.305 0.673 0.833 0.500 CB 1.166 Z: 12 2.975 1.394 0.172 0.215 1.000 0.273 CB 0.768 Z: 13 12.909 1.604 0.635 0.894 1.000 0.667 CB 1.019 13 residues pruned to eliminate duplicates Z: 15 6.346 1.726 0.436 0.345 0.643 0.357 CB 1.259 12 residues pruned to eliminate duplicates Z: 19 26.031 2.034 0.786 0.602 0.944 0.722 CA 1.623 19 residues pruned to eliminate duplicates Z: 9 6.658 1.614 0.341 0.639 0.875 0.500 CA 1.092 7 residues pruned to eliminate duplicates Z: 6 3.416 1.421 0.497 0.408 0.800 0.800 N 0.988 6 1.920 1.402 0.587 0.418 0.800 0.600 CB 0.525 ? Z: 18 20.904 1.834 0.616 0.634 1.000 0.588 CB 1.509 20 residues pruned to eliminate duplicates Z: 6 2.542 1.726 -0.170 0.398 0.800 0.400 CB 1.105 Z: 6 3.898 1.542 0.132 0.506 0.800 0.800 CA 1.241 Z: 7 5.289 1.450 0.980 0.591 0.833 0.667 CA 0.827 Z: 9 3.748 1.552 0.131 0.571 0.875 0.625 CB 0.805 Z: 6 3.772 1.684 0.081 0.477 0.800 0.600 CB 1.186 Z: 9 4.612 1.481 0.254 0.567 0.750 0.375 CB 1.097 Z: 6 3.600 1.494 0.229 0.335 0.800 0.600 CA 1.312 Z: 8 3.365 1.666 0.089 0.493 0.714 0.429 CB 0.988 Z: 22 19.713 1.821 0.370 0.864 1.000 0.857 CB 1.264 22 residues pruned to eliminate duplicates Z: 6 6.181 1.620 0.257 0.604 1.000 1.000 N 1.229 Z: 8 3.295 1.576 0.495 0.318 0.714 0.429 CB 0.905 8 residues pruned to eliminate duplicates 6 1.346 1.187 0.198 0.293 0.600 0.200 O 0.890 ? Z: 12 7.635 1.504 0.665 0.481 0.818 0.545 N 1.146 12 residues pruned to eliminate duplicates Z: 12 13.466 1.703 0.485 0.879 1.000 0.818 CB 1.164 12 residues pruned to eliminate duplicates Z: 11 6.368 1.632 0.119 0.594 0.900 0.600 CB 1.120 Z: 14 13.228 1.824 0.485 0.594 0.923 0.538 CA 1.342 16 residues pruned to eliminate duplicates 8 1.897 1.371 0.389 0.199 0.714 0.143 CB 0.754 ? Z: 38 22.266 1.930 0.504 0.565 0.865 0.649 CB 1.370 38 residues pruned to eliminate duplicates Z: 13 11.736 1.591 0.706 0.856 0.917 0.583 CB 1.004 13 residues pruned to eliminate duplicates Z: 7 3.049 1.430 0.339 0.527 0.833 0.667 CB 0.759 Z: 7 7.700 1.557 0.714 0.649 0.833 0.667 CA 1.230 Z: 16 13.534 1.553 0.572 0.828 1.000 0.733 CA 1.077 16 residues pruned to eliminate duplicates Z: 22 16.863 1.797 0.263 0.857 0.952 0.810 CB 1.255 22 residues pruned to eliminate duplicates Z: 10 2.788 1.461 0.409 0.248 0.778 0.444 N 0.775 Z: 6 2.641 1.419 0.266 0.486 0.600 0.400 O 1.112 Z: 6 3.046 1.314 0.361 0.659 0.600 0.600 N 1.096 Z: 11 6.901 1.448 0.764 0.357 0.900 0.700 CA 1.108 11 residues pruned to eliminate duplicates Z: 7 4.745 1.694 0.131 0.410 0.833 0.333 CB 1.333 Z: 6 5.477 1.627 0.534 0.422 0.800 0.400 N 1.330 18 residues pruned to eliminate duplicates Z: 18 22.336 2.026 0.808 0.618 0.824 0.765 CA 1.606 18 residues pruned to eliminate duplicates Z: 11 5.980 1.462 0.472 0.293 0.900 0.300 CA 1.230 11 residues pruned to eliminate duplicates Z: 8 2.321 1.224 0.519 0.229 0.714 0.286 CB 0.906 10 1.932 1.107 0.277 0.289 0.778 0.444 CB 0.743 ? Z: 7 3.063 1.534 0.987 0.250 0.500 0.500 CB 1.095 Z: 28 13.681 1.717 0.667 0.367 0.852 0.481 CB 1.245 28 residues pruned to eliminate duplicates Z: 25 23.264 1.831 0.796 0.698 0.875 0.583 CB 1.377 25 residues pruned to eliminate duplicates Z: 7 3.600 1.528 0.673 0.385 0.667 0.333 CB 0.974 Z: 8 3.906 1.573 -0.013 0.386 1.000 0.286 CB 1.073 Z: 6 2.337 1.395 0.614 0.309 0.800 0.600 CB 0.718 Z: 10 11.198 1.814 1.185 0.345 0.778 0.444 N 1.432 16 residues pruned to eliminate duplicates Z: 6 5.914 1.448 0.334 0.854 1.000 0.800 CA 1.012 12 residues pruned to eliminate duplicates Z: 6 2.651 1.386 0.272 0.498 0.800 0.600 CB 0.842 Z: 10 5.825 1.525 0.621 0.361 0.889 0.222 CB 1.027 10 residues pruned to eliminate duplicates Z: 7 2.600 1.500 0.847 0.338 0.500 0.333 CB 0.914 Z: 8 2.920 1.553 0.209 0.318 0.714 0.429 CB 1.006 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.060 1.352 1.355 0.417 0.800 0.600 N 0.586 6 residues pruned to eliminate duplicates Z: 8 14.824 1.800 0.813 0.733 1.000 0.714 CA 1.393 8 residues pruned to eliminate duplicates Z: 6 4.544 1.403 0.320 0.711 1.000 0.600 CB 0.906 Z: 9 5.322 1.392 0.804 0.364 0.875 0.500 CA 0.991 9 residues pruned to eliminate duplicates Z: 12 8.599 1.937 0.257 0.387 0.818 0.545 CB 1.468 12 residues pruned to eliminate duplicates Z: 12 12.580 1.993 0.487 0.444 0.909 0.636 CB 1.491 12 residues pruned to eliminate duplicates Z: 15 9.282 1.901 0.689 0.275 0.714 0.500 CB 1.395 13 residues pruned to eliminate duplicates Z: 7 3.017 1.358 0.248 0.471 0.833 0.667 CB 0.898 7 residues pruned to eliminate duplicates Z: 13 9.616 1.921 0.456 0.365 0.750 0.500 CB 1.531 13 residues pruned to eliminate duplicates Z: 17 7.945 1.713 0.627 0.291 0.750 0.500 CB 1.201 17 residues pruned to eliminate duplicates Z: 15 5.209 1.636 0.397 0.142 0.714 0.214 N 1.330 13 residues pruned to eliminate duplicates Z: 6 3.744 1.719 0.260 0.426 0.800 0.600 CA 1.044 6 residues pruned to eliminate duplicates Z: 16 16.596 1.882 0.686 0.547 0.867 0.600 CA 1.488 16 residues pruned to eliminate duplicates Z: 29 25.499 2.046 0.615 0.542 0.857 0.643 CB 1.632 29 residues pruned to eliminate duplicates Z: 20 16.345 1.872 0.609 0.475 0.895 0.684 CB 1.427 20 residues pruned to eliminate duplicates Z: 15 12.096 1.857 0.618 0.360 0.857 0.429 CB 1.460 15 residues pruned to eliminate duplicates Z: 17 17.443 1.855 0.715 0.502 0.938 0.688 CA 1.459 17 residues pruned to eliminate duplicates Z: 12 12.099 1.694 0.239 0.896 1.000 0.727 CB 1.245 12 residues pruned to eliminate duplicates Z: 9 11.257 1.750 0.336 0.846 1.000 0.750 CA 1.264 9 residues pruned to eliminate duplicates Z: 11 11.246 1.753 0.258 0.817 0.900 0.800 CA 1.361 11 residues pruned to eliminate duplicates Z: 11 12.376 1.746 0.315 0.913 1.000 0.900 CB 1.206 11 residues pruned to eliminate duplicates Z: 10 11.239 1.885 0.264 0.790 0.889 0.778 CB 1.372 10 residues pruned to eliminate duplicates Z: 11 15.649 1.856 0.291 0.891 1.000 0.800 CB 1.484 11 residues pruned to eliminate duplicates Z: 11 13.309 1.769 0.493 0.849 0.900 0.700 CB 1.313 11 residues pruned to eliminate duplicates Z: 10 12.927 1.864 0.544 0.805 0.889 0.778 CB 1.291 10 residues pruned to eliminate duplicates Z: 10 15.596 1.874 0.738 0.815 0.889 0.778 CB 1.365 10 residues pruned to eliminate duplicates Z: 8 8.010 1.777 0.485 0.514 0.857 0.571 CB 1.320 8 residues pruned to eliminate duplicates Z: 8 8.488 1.679 0.983 0.474 0.714 0.571 CB 1.385 8 residues pruned to eliminate duplicates Z: 23 14.261 1.810 0.479 0.485 0.955 0.455 CB 1.208 34 residues pruned to eliminate duplicates Z: 22 17.847 1.920 0.585 0.563 0.905 0.571 CB 1.331 22 residues pruned to eliminate duplicates Z: 22 17.088 1.928 0.586 0.496 0.952 0.476 CB 1.286 22 residues pruned to eliminate duplicates Z: 23 17.709 1.805 0.612 0.489 0.955 0.409 CB 1.375 23 residues pruned to eliminate duplicates Z: 16 11.362 1.828 0.635 0.474 0.867 0.600 CB 1.162 16 residues pruned to eliminate duplicates Z: 13 9.480 1.809 0.421 0.467 0.833 0.583 CB 1.321 10 residues pruned to eliminate duplicates Z: 6 5.544 1.533 1.171 0.364 0.800 0.400 N 1.078 6 residues pruned to eliminate duplicates Z: 13 11.945 1.815 0.607 0.528 0.917 0.500 N 1.254 14 residues pruned to eliminate duplicates Z: 6 2.722 1.400 0.161 0.362 1.000 0.200 CB 0.869 Z: 6 4.221 1.513 0.153 0.432 1.000 0.200 CB 1.160 7 residues pruned to eliminate duplicates Z: 6 2.865 1.552 0.047 0.517 0.800 0.400 CB 0.969 Z: 6 3.737 1.526 0.482 0.424 0.800 0.200 CB 1.000 6 residues pruned to eliminate duplicates Z: 23 15.791 1.721 0.494 0.517 0.909 0.636 CB 1.416 23 residues pruned to eliminate duplicates Z: 18 19.465 1.829 0.680 0.571 0.941 0.647 CA 1.524 18 residues pruned to eliminate duplicates Z: 18 21.272 1.816 0.788 0.559 1.000 0.647 N 1.501 18 residues pruned to eliminate duplicates Z: 6 5.263 1.600 0.781 0.384 1.000 0.800 CA 0.935 6 residues pruned to eliminate duplicates Z: 20 17.197 1.734 0.639 0.556 0.895 0.632 CB 1.469 20 residues pruned to eliminate duplicates Z: 19 20.473 1.792 0.848 0.524 1.000 0.611 CB 1.423 19 residues pruned to eliminate duplicates Z: 7 5.158 1.392 0.849 0.412 1.000 0.500 CA 0.898 7 residues pruned to eliminate duplicates Z: 19 16.976 1.723 0.766 0.493 0.944 0.556 CB 1.402 19 residues pruned to eliminate duplicates Z: 19 19.108 1.769 0.835 0.489 0.944 0.611 N 1.486 19 residues pruned to eliminate duplicates Z: 6 6.838 1.595 0.784 0.428 1.000 0.800 N 1.158 6 residues pruned to eliminate duplicates Z: 19 15.143 1.783 0.755 0.515 0.833 0.556 CA 1.348 19 residues pruned to eliminate duplicates Z: 17 20.866 1.834 0.816 0.553 1.000 0.688 CA 1.487 17 residues pruned to eliminate duplicates Z: 18 20.440 1.846 0.703 0.530 1.000 0.706 N 1.531 18 residues pruned to eliminate duplicates Z: 20 19.192 1.789 0.742 0.473 0.947 0.579 N 1.533 20 residues pruned to eliminate duplicates Z: 7 7.234 1.577 0.292 0.639 1.000 0.333 O 1.273 7 residues pruned to eliminate duplicates Z: 7 7.621 1.586 0.532 0.555 1.000 0.000 O 1.214 7 residues pruned to eliminate duplicates Z: 14 5.501 1.718 0.224 0.250 0.846 0.308 CB 1.143 22 residues pruned to eliminate duplicates Z: 6 7.319 1.754 0.247 0.649 1.000 0.400 CB 1.303 6 residues pruned to eliminate duplicates Z: 19 7.083 1.728 0.764 0.360 0.889 0.611 CB 0.716 28 residues pruned to eliminate duplicates Z: 10 5.740 1.718 0.348 0.496 0.778 0.556 CB 1.067 10 residues pruned to eliminate duplicates Z: 15 9.074 1.881 0.606 0.396 0.929 0.643 CB 0.965 17 residues pruned to eliminate duplicates Z: 6 4.737 1.169 1.319 0.445 1.000 0.600 O 0.827 6 residues pruned to eliminate duplicates Z: 13 7.061 1.884 0.702 0.415 0.833 0.583 CB 0.833 13 residues pruned to eliminate duplicates Z: 15 8.613 1.854 0.579 0.429 0.929 0.643 CB 0.912 15 residues pruned to eliminate duplicates Z: 7 5.138 1.832 0.983 0.450 1.000 0.667 CB 0.608 7 residues pruned to eliminate duplicates Z: 9 4.812 1.620 0.925 0.436 0.875 0.750 CB 0.666 9 residues pruned to eliminate duplicates Z: 9 11.361 1.821 0.838 0.534 1.000 0.625 CB 1.160 9 residues pruned to eliminate duplicates Z: 12 8.057 1.638 0.556 0.478 0.909 0.455 CB 1.072 12 residues pruned to eliminate duplicates Z: 13 6.416 1.703 0.597 0.353 0.917 0.500 CB 0.871 13 residues pruned to eliminate duplicates Z: 13 6.583 1.805 0.651 0.360 0.833 0.583 CB 0.890 13 residues pruned to eliminate duplicates Z: 16 6.238 1.633 0.722 0.281 0.800 0.400 CB 0.917 16 residues pruned to eliminate duplicates Z: 6 2.379 1.353 0.498 0.276 0.600 0.200 O 1.128 Z: 21 19.658 1.736 0.530 0.848 0.900 0.700 CA 1.364 21 residues pruned to eliminate duplicates Z: 20 24.189 1.900 0.748 0.730 0.947 0.737 CA 1.435 20 residues pruned to eliminate duplicates Z: 19 27.010 1.936 0.842 0.771 0.944 0.778 CA 1.488 19 residues pruned to eliminate duplicates Z: 20 25.498 1.860 0.868 0.743 0.947 0.684 CA 1.429 20 residues pruned to eliminate duplicates Z: 19 29.220 1.939 0.913 0.772 0.944 0.778 CA 1.545 19 residues pruned to eliminate duplicates Z: 19 26.687 1.944 0.779 0.775 0.944 0.500 CA 1.510 19 residues pruned to eliminate duplicates Z: 19 28.409 1.946 0.891 0.785 0.944 0.667 CA 1.499 19 residues pruned to eliminate duplicates Z: 19 26.484 1.868 0.782 0.783 1.000 0.611 CA 1.462 19 residues pruned to eliminate duplicates Z: 19 26.435 1.934 0.823 0.797 0.944 0.722 CA 1.443 19 residues pruned to eliminate duplicates Z: 18 32.596 1.971 0.937 0.829 1.000 0.765 N 1.559 19 residues pruned to eliminate duplicates Z: 19 32.045 1.899 0.871 0.900 1.000 0.667 CA 1.518 19 residues pruned to eliminate duplicates Z: 20 27.107 1.782 0.859 0.890 0.947 0.579 CA 1.426 20 residues pruned to eliminate duplicates Z: 15 13.909 1.640 0.793 0.514 0.929 0.500 CA 1.343 15 residues pruned to eliminate duplicates Z: 19 26.910 1.934 0.780 0.773 0.944 0.556 CA 1.532 19 residues pruned to eliminate duplicates Z: 18 28.999 1.944 0.839 0.828 1.000 0.647 CA 1.482 18 residues pruned to eliminate duplicates Z: 19 27.683 1.958 0.780 0.775 0.944 0.611 CA 1.555 19 residues pruned to eliminate duplicates Z: 7 3.236 1.572 0.553 0.390 0.667 0.000 CB 0.912 7 residues pruned to eliminate duplicates Z: 15 9.201 1.698 0.607 0.508 0.857 0.500 CA 1.042 15 residues pruned to eliminate duplicates Z: 15 13.237 1.771 0.693 0.532 1.000 0.429 CA 1.143 15 residues pruned to eliminate duplicates Z: 10 13.409 1.838 0.585 0.699 1.000 0.778 CA 1.280 10 residues pruned to eliminate duplicates Z: 8 6.478 1.790 0.581 0.425 0.714 0.286 CA 1.310 8 residues pruned to eliminate duplicates Z: 19 14.233 1.788 0.581 0.470 0.944 0.556 CA 1.295 39 residues pruned to eliminate duplicates Z: 7 4.477 1.171 1.092 0.421 1.000 0.500 N 0.810 Z: 7 4.753 1.728 0.758 0.399 0.833 0.667 CB 0.852 6 residues pruned to eliminate duplicates Z: 7 6.855 1.635 0.718 0.236 1.000 0.500 CA 1.352 7 residues pruned to eliminate duplicates Z: 26 12.469 1.838 0.341 0.396 0.800 0.360 CB 1.412 26 residues pruned to eliminate duplicates Z: 21 11.596 1.927 0.404 0.385 0.750 0.400 CB 1.443 21 residues pruned to eliminate duplicates Z: 19 11.165 1.823 0.545 0.337 0.833 0.556 CB 1.340 17 residues pruned to eliminate duplicates Z: 6 3.258 1.274 0.893 0.340 1.000 0.200 CB 0.720 6 residues pruned to eliminate duplicates Z: 24 14.108 1.895 0.468 0.415 0.783 0.391 CB 1.477 24 residues pruned to eliminate duplicates Z: 19 11.676 1.885 0.502 0.367 0.778 0.556 CB 1.441 19 residues pruned to eliminate duplicates Z: 22 12.350 1.892 0.461 0.375 0.762 0.429 CB 1.463 22 residues pruned to eliminate duplicates Z: 23 13.235 1.908 0.491 0.352 0.818 0.409 CB 1.423 23 residues pruned to eliminate duplicates Z: 10 6.675 1.679 0.312 0.451 0.889 0.556 CB 1.195 10 residues pruned to eliminate duplicates Z: 12 5.018 1.779 0.403 0.319 0.636 0.182 CB 1.163 12 residues pruned to eliminate duplicates Z: 30 22.627 2.000 0.461 0.662 0.931 0.759 CB 1.329 30 residues pruned to eliminate duplicates Z: 26 11.352 1.776 0.525 0.404 0.840 0.520 CB 1.103 26 residues pruned to eliminate duplicates Z: 20 10.807 1.911 0.180 0.536 0.895 0.684 CB 1.186 20 residues pruned to eliminate duplicates Z: 21 7.542 1.814 0.199 0.468 0.750 0.500 CB 1.068 21 residues pruned to eliminate duplicates Z: 24 14.889 1.949 0.201 0.735 0.870 0.652 CB 1.235 24 residues pruned to eliminate duplicates Z: 28 22.759 2.018 0.406 0.703 0.926 0.630 CB 1.386 28 residues pruned to eliminate duplicates Z: 27 25.084 2.053 0.692 0.667 0.885 0.654 CB 1.372 27 residues pruned to eliminate duplicates Z: 28 25.148 2.045 0.703 0.660 0.889 0.704 CB 1.347 28 residues pruned to eliminate duplicates Z: 21 26.466 2.129 0.720 0.735 0.950 0.850 CB 1.378 21 residues pruned to eliminate duplicates Z: 25 25.117 2.082 0.650 0.713 0.917 0.750 CB 1.341 25 residues pruned to eliminate duplicates Z: 31 23.124 1.999 0.519 0.706 0.900 0.700 CB 1.280 31 residues pruned to eliminate duplicates Z: 28 22.738 2.000 0.660 0.686 0.889 0.741 CB 1.251 28 residues pruned to eliminate duplicates Z: 43 27.720 2.009 0.659 0.521 0.857 0.595 CB 1.467 43 residues pruned to eliminate duplicates Z: 21 29.626 2.144 0.845 0.754 0.950 0.800 CB 1.406 21 residues pruned to eliminate duplicates Z: 35 22.959 1.971 0.541 0.588 0.912 0.647 CB 1.307 35 residues pruned to eliminate duplicates Z: 34 20.304 1.949 0.658 0.533 0.818 0.636 CB 1.294 34 residues pruned to eliminate duplicates Z: 27 20.075 2.027 0.659 0.635 0.923 0.731 CB 1.117 27 residues pruned to eliminate duplicates Z: 21 24.857 2.098 0.847 0.773 0.900 0.750 CB 1.252 21 residues pruned to eliminate duplicates Z: 24 22.079 2.065 0.649 0.710 0.913 0.826 CB 1.224 24 residues pruned to eliminate duplicates Z: 22 25.990 2.107 0.799 0.751 0.952 0.810 CB 1.256 22 residues pruned to eliminate duplicates Z: 21 30.046 2.105 0.883 0.756 1.000 0.800 CB 1.350 21 residues pruned to eliminate duplicates Z: 31 25.305 1.957 0.760 0.678 0.933 0.500 CB 1.220 31 residues pruned to eliminate duplicates Z: 33 20.628 1.974 0.747 0.586 0.844 0.594 CB 1.154 33 residues pruned to eliminate duplicates Z: 32 25.696 2.027 0.828 0.662 0.903 0.516 CB 1.186 32 residues pruned to eliminate duplicates Z: 32 28.182 2.020 0.780 0.660 0.968 0.645 CB 1.254 32 residues pruned to eliminate duplicates Z: 31 23.777 2.033 0.840 0.666 0.867 0.600 CB 1.148 31 residues pruned to eliminate duplicates Z: 12 9.380 1.895 0.591 0.432 0.727 0.455 CB 1.384 12 residues pruned to eliminate duplicates Z: 37 28.825 2.016 0.833 0.619 0.944 0.639 CB 1.230 37 residues pruned to eliminate duplicates Z: 8 3.995 1.909 0.744 0.448 0.571 0.571 CB 0.838 8 residues pruned to eliminate duplicates Z: 6 8.564 2.060 0.764 0.582 0.800 0.600 CB 1.217 6 residues pruned to eliminate duplicates Z: 11 5.756 1.882 0.368 0.485 0.800 0.500 CB 0.897 11 residues pruned to eliminate duplicates Z: 33 25.735 1.981 0.711 0.493 0.969 0.594 CB 1.395 33 residues pruned to eliminate duplicates Z: 31 22.989 1.929 0.677 0.478 0.933 0.600 CB 1.422 31 residues pruned to eliminate duplicates Z: 33 25.313 1.953 0.726 0.522 0.969 0.656 CB 1.341 33 residues pruned to eliminate duplicates Z: 33 24.022 1.958 0.698 0.485 0.938 0.656 CB 1.383 33 residues pruned to eliminate duplicates Z: 16 14.402 1.940 0.746 0.461 0.933 0.533 CB 1.223 16 residues pruned to eliminate duplicates Z: 32 26.986 1.937 0.776 0.498 0.968 0.645 CB 1.459 32 residues pruned to eliminate duplicates Z: 15 11.712 1.959 0.604 0.420 0.929 0.571 CB 1.166 15 residues pruned to eliminate duplicates Z: 16 13.819 1.936 0.705 0.436 0.933 0.533 CB 1.237 16 residues pruned to eliminate duplicates Z: 34 24.600 1.968 0.641 0.495 0.970 0.667 CB 1.374 34 residues pruned to eliminate duplicates Z: 37 19.910 1.820 0.614 0.469 0.889 0.500 CB 1.312 37 residues pruned to eliminate duplicates Z: 36 21.612 1.889 0.634 0.449 0.943 0.543 CB 1.322 36 residues pruned to eliminate duplicates Z: 33 25.348 1.961 0.761 0.480 0.969 0.562 CB 1.367 33 residues pruned to eliminate duplicates Z: 35 24.682 1.946 0.596 0.516 0.971 0.529 CB 1.382 35 residues pruned to eliminate duplicates Z: 34 25.001 1.951 0.693 0.485 0.939 0.545 CB 1.425 34 residues pruned to eliminate duplicates Z: 19 16.993 1.966 0.553 0.568 0.889 0.722 CB 1.381 19 residues pruned to eliminate duplicates Z: 16 18.353 2.021 0.590 0.557 0.933 0.733 CA 1.494 16 residues pruned to eliminate duplicates Z: 16 15.740 2.045 0.614 0.502 0.800 0.533 CA 1.537 16 residues pruned to eliminate duplicates Z: 18 16.906 1.937 0.565 0.522 0.941 0.529 CA 1.407 18 residues pruned to eliminate duplicates Z: 20 14.272 1.885 0.703 0.525 0.789 0.421 CB 1.261 20 residues pruned to eliminate duplicates Z: 16 16.445 2.035 0.539 0.520 0.867 0.533 CA 1.535 16 residues pruned to eliminate duplicates Z: 25 16.890 1.932 0.710 0.416 0.833 0.500 CA 1.367 25 residues pruned to eliminate duplicates Z: 15 15.678 2.039 0.621 0.564 0.857 0.714 CB 1.390 15 residues pruned to eliminate duplicates Z: 34 23.933 1.923 0.648 0.481 0.970 0.636 CB 1.381 34 residues pruned to eliminate duplicates Z: 53 30.481 1.957 0.664 0.542 0.904 0.673 CB 1.378 79 residues pruned to eliminate duplicates Z: 6 4.195 1.489 0.625 0.329 0.800 0.400 N 1.169 6 residues pruned to eliminate duplicates Z: 15 17.279 2.031 0.624 0.541 0.929 0.643 CB 1.449 15 residues pruned to eliminate duplicates Z: 42 30.638 2.009 0.647 0.593 0.927 0.707 CA 1.428 42 residues pruned to eliminate duplicates Z: 25 17.380 2.000 0.600 0.461 0.917 0.708 CA 1.258 25 residues pruned to eliminate duplicates Z: 22 17.678 2.042 0.452 0.561 0.952 0.810 CA 1.287 22 residues pruned to eliminate duplicates Z: 46 27.055 1.953 0.655 0.472 0.933 0.689 CA 1.376 46 residues pruned to eliminate duplicates Z: 28 24.780 2.007 0.602 0.621 0.926 0.704 CA 1.429 28 residues pruned to eliminate duplicates Z: 27 28.012 2.003 0.678 0.633 1.000 0.769 CA 1.443 27 residues pruned to eliminate duplicates Z: 27 22.943 2.005 0.545 0.629 0.923 0.731 CB 1.394 27 residues pruned to eliminate duplicates Z: 32 23.078 1.891 0.709 0.565 0.935 0.677 CB 1.287 32 residues pruned to eliminate duplicates Z: 25 27.373 2.044 0.740 0.675 0.958 0.750 CA 1.395 25 residues pruned to eliminate duplicates Z: 23 28.611 2.055 0.752 0.716 1.000 0.773 CA 1.394 23 residues pruned to eliminate duplicates Z: 26 21.624 2.015 0.408 0.643 0.960 0.720 CA 1.389 26 residues pruned to eliminate duplicates Z: 26 27.003 2.019 0.750 0.621 0.960 0.680 CA 1.420 26 residues pruned to eliminate duplicates Z: 25 26.559 2.037 0.656 0.696 0.917 0.792 CA 1.466 25 residues pruned to eliminate duplicates Z: 27 26.042 1.969 0.741 0.621 0.923 0.769 CB 1.440 27 residues pruned to eliminate duplicates Z: 17 15.400 1.886 0.643 0.536 0.875 0.625 CB 1.370 17 residues pruned to eliminate duplicates Z: 36 29.540 1.986 0.693 0.611 0.971 0.771 CA 1.376 36 residues pruned to eliminate duplicates Z: 37 28.200 1.969 0.784 0.611 0.889 0.750 CB 1.355 37 residues pruned to eliminate duplicates Z: 27 21.446 1.946 0.626 0.593 0.885 0.692 CB 1.375 27 residues pruned to eliminate duplicates Z: 35 25.789 1.973 0.679 0.623 0.882 0.706 CA 1.347 35 residues pruned to eliminate duplicates Z: 26 24.227 1.982 0.617 0.608 0.960 0.720 CA 1.421 26 residues pruned to eliminate duplicates Z: 26 23.818 1.990 0.721 0.618 0.880 0.680 CA 1.415 26 residues pruned to eliminate duplicates Z: 27 27.312 2.017 0.791 0.637 0.962 0.692 CA 1.356 27 residues pruned to eliminate duplicates Z: 24 25.537 2.040 0.629 0.676 0.957 0.696 CA 1.424 24 residues pruned to eliminate duplicates Z: 27 24.267 1.957 0.719 0.599 0.962 0.654 CB 1.339 27 residues pruned to eliminate duplicates Z: 28 20.354 1.892 0.660 0.547 0.889 0.630 CB 1.340 28 residues pruned to eliminate duplicates Z: 29 23.353 1.905 0.685 0.594 0.893 0.607 CB 1.408 29 residues pruned to eliminate duplicates Z: 14 9.168 1.810 0.586 0.350 0.846 0.538 CB 1.231 14 residues pruned to eliminate duplicates Z: 33 21.289 1.935 0.647 0.534 0.844 0.625 CB 1.354 33 residues pruned to eliminate duplicates Z: 35 22.693 1.942 0.702 0.481 0.912 0.647 CA 1.316 35 residues pruned to eliminate duplicates Z: 39 25.690 1.961 0.674 0.540 0.895 0.711 CB 1.364 34 residues pruned to eliminate duplicates Z: 6 5.513 1.401 1.044 0.366 1.000 0.800 CA 0.993 10 residues pruned to eliminate duplicates Z: 6 3.330 1.468 0.649 0.245 1.000 0.600 CB 0.826 Z: 6 2.105 1.600 0.014 0.238 0.800 0.800 CB 0.984 6 residues pruned to eliminate duplicates Z: 9 9.399 1.985 0.393 0.487 0.875 0.625 CB 1.392 9 residues pruned to eliminate duplicates Z: 16 7.016 1.763 0.297 0.293 0.800 0.467 CB 1.248 16 residues pruned to eliminate duplicates Z: 23 11.531 1.895 0.440 0.326 0.727 0.273 CB 1.500 39 residues pruned to eliminate duplicates Z: 14 17.913 1.980 0.644 0.649 0.769 0.615 CB 1.728 14 residues pruned to eliminate duplicates Z: 16 13.256 2.033 0.485 0.529 0.867 0.733 CB 1.272 16 residues pruned to eliminate duplicates Z: 29 18.741 1.826 0.461 0.689 1.000 0.643 CB 1.117 25 residues pruned to eliminate duplicates Z: 16 25.993 1.952 0.891 0.815 0.867 0.600 CB 1.596 16 residues pruned to eliminate duplicates Z: 35 21.219 1.938 0.591 0.543 0.882 0.559 CB 1.283 35 residues pruned to eliminate duplicates Z: 17 22.599 2.080 0.634 0.672 1.000 0.688 CB 1.419 17 residues pruned to eliminate duplicates Z: 17 19.623 2.063 0.835 0.635 0.938 0.750 CB 1.218 17 residues pruned to eliminate duplicates Z: 33 23.648 2.025 0.717 0.523 0.906 0.562 CB 1.296 33 residues pruned to eliminate duplicates Z: 17 22.873 1.948 0.999 0.672 0.875 0.750 CB 1.432 17 residues pruned to eliminate duplicates Z: 18 23.666 2.057 0.925 0.687 1.000 0.765 CB 1.222 18 residues pruned to eliminate duplicates Z: 28 22.478 1.871 0.668 0.726 0.963 0.667 CB 1.174 32 residues pruned to eliminate duplicates Z: 18 20.997 2.042 0.578 0.715 1.000 0.765 CB 1.301 18 residues pruned to eliminate duplicates Z: 30 21.716 1.808 0.700 0.712 1.000 0.759 CB 1.083 30 residues pruned to eliminate duplicates Z: 33 20.026 1.760 0.602 0.692 0.969 0.625 CB 1.087 33 residues pruned to eliminate duplicates Z: 46 24.135 1.853 0.750 0.586 0.911 0.467 CB 1.121 46 residues pruned to eliminate duplicates Z: 16 11.231 1.933 0.626 0.425 0.867 0.333 CB 1.151 14 residues pruned to eliminate duplicates Z: 8 4.109 1.378 0.907 0.459 0.857 0.429 CB 0.719 8 residues pruned to eliminate duplicates Z: 17 8.653 1.889 0.416 0.384 0.812 0.438 CB 1.125 17 residues pruned to eliminate duplicates Z: 13 9.618 1.859 0.544 0.481 0.750 0.583 CB 1.315 13 residues pruned to eliminate duplicates Z: 13 10.337 1.936 0.608 0.422 0.833 0.417 CB 1.248 13 residues pruned to eliminate duplicates Z: 10 7.556 1.868 0.677 0.211 0.778 0.333 CB 1.454 10 residues pruned to eliminate duplicates Z: 45 24.138 1.872 0.673 0.618 0.955 0.591 CB 1.088 45 residues pruned to eliminate duplicates Z: 15 13.873 1.933 0.853 0.444 0.857 0.429 CB 1.279 15 residues pruned to eliminate duplicates Z: 6 5.492 1.614 0.299 0.456 1.000 0.400 O 1.226 6 residues pruned to eliminate duplicates Z: 15 13.842 2.003 0.635 0.427 0.929 0.571 CB 1.313 16 residues pruned to eliminate duplicates Z: 7 7.920 1.713 0.655 0.456 0.833 0.667 O 1.432 Z: 6 2.415 1.739 0.470 0.357 0.800 0.600 CA 0.616 Z: 17 26.447 2.156 0.881 0.599 0.875 0.625 CA 1.696 30 residues pruned to eliminate duplicates Z: 18 22.258 2.092 0.736 0.574 0.882 0.588 CB 1.568 18 residues pruned to eliminate duplicates Z: 24 22.530 2.013 0.596 0.546 0.870 0.478 CB 1.607 24 residues pruned to eliminate duplicates Z: 17 24.378 2.148 0.804 0.534 0.875 0.625 CA 1.738 17 residues pruned to eliminate duplicates Z: 16 32.103 2.223 0.889 0.600 1.000 0.667 CA 1.794 16 residues pruned to eliminate duplicates Z: 17 20.648 2.158 0.712 0.550 0.812 0.625 CA 1.638 17 residues pruned to eliminate duplicates Z: 20 24.874 2.096 0.706 0.588 0.895 0.526 CB 1.640 20 residues pruned to eliminate duplicates Z: 25 21.815 1.923 0.711 0.472 0.875 0.417 CB 1.592 25 residues pruned to eliminate duplicates 344 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 12 D: 8 E: 11 F: 6 G: 17 H: 18 I: 31 J: 43 K: 49 L: 19 M: 117 CC for partial structure against native data = 32.31 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.466, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.536, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.619, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.625, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.633, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.635, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.637, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.637, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.638, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.637, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1899 peaks > 0.5 sigma used to seed fragment search Space for about 647 unique residues taking solvent into account 498 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 27.326 1.994 0.887 0.910 0.947 0.684 CB 1.247 B: 20 29.889 2.028 0.805 0.878 1.000 0.737 CB 1.359 20 residues pruned to eliminate duplicates C: 24 24.932 1.892 0.956 0.813 0.826 0.522 CB 1.296 21 residues pruned to eliminate duplicates D: 21 24.533 1.987 0.759 0.856 0.900 0.750 CB 1.286 21 residues pruned to eliminate duplicates E: 25 22.869 1.922 0.773 0.800 0.917 0.750 CB 1.150 F: 13 13.723 1.925 0.540 0.447 0.917 0.667 CB 1.540 G: 15 21.963 1.901 0.627 0.892 1.000 0.929 CA 1.363 H: 16 21.234 2.025 0.650 0.580 0.867 0.800 CA 1.753 I: 16 18.058 1.855 0.499 0.865 0.933 0.867 CA 1.317 J: 25 28.778 1.905 0.915 0.843 0.875 0.708 CB 1.370 25 residues pruned to eliminate duplicates K: 8 3.028 1.655 0.610 0.364 0.571 0.429 CB 0.870 L: 13 7.720 1.761 0.561 0.412 0.833 0.500 CB 1.066 M: 25 26.856 1.876 0.892 0.817 0.917 0.625 CB 1.279 24 residues pruned to eliminate duplicates N: 21 22.901 1.987 0.724 0.903 0.900 0.700 CB 1.184 21 residues pruned to eliminate duplicates O: 14 8.737 1.745 0.497 0.452 0.692 0.385 CA 1.407 P: 21 20.273 1.932 0.315 0.906 0.900 0.850 CB 1.411 21 residues pruned to eliminate duplicates Q: 16 20.536 1.819 0.605 0.884 1.000 0.867 CA 1.312 15 residues pruned to eliminate duplicates R: 33 20.827 1.902 0.686 0.417 0.844 0.500 CB 1.483 16 residues pruned to eliminate duplicates S: 18 23.200 1.817 0.630 0.922 1.000 0.765 CA 1.336 T: 15 12.863 1.750 0.600 0.392 0.929 0.357 CB 1.483 U: 22 27.671 1.947 0.648 0.912 1.000 0.857 CB 1.333 22 residues pruned to eliminate duplicates V: 8 4.345 1.636 0.767 0.279 0.857 0.571 CB 0.851 W: 22 23.673 1.932 0.735 0.833 0.905 0.667 CB 1.277 22 residues pruned to eliminate duplicates X: 28 21.375 2.016 0.569 0.455 0.815 0.667 N 1.671 28 residues pruned to eliminate duplicates Y: 27 21.974 1.942 0.654 0.617 0.923 0.731 CB 1.301 18 residues pruned to eliminate duplicates Z: 19 28.449 2.028 0.811 0.862 1.000 0.889 CB 1.341 19 residues pruned to eliminate duplicates Z: 17 18.905 1.984 0.567 0.518 1.000 0.625 CA 1.493 Z: 19 23.066 2.034 0.515 0.583 1.000 0.722 CA 1.629 19 residues pruned to eliminate duplicates Z: 6 2.637 1.544 0.850 0.385 0.600 0.600 CB 0.777 Z: 13 13.821 1.660 0.388 0.925 1.000 1.000 CA 1.215 Z: 24 30.302 1.855 1.068 0.890 0.957 0.739 CB 1.239 25 residues pruned to eliminate duplicates Z: 16 15.307 1.816 0.436 0.822 0.933 0.733 CA 1.228 16 residues pruned to eliminate duplicates Z: 18 26.563 1.820 0.911 0.908 1.000 0.824 CA 1.315 18 residues pruned to eliminate duplicates Z: 14 19.082 1.815 0.811 0.541 0.923 0.615 N 1.676 13 residues pruned to eliminate duplicates Z: 16 13.432 1.926 0.497 0.528 0.867 0.600 CB 1.350 16 residues pruned to eliminate duplicates Z: 28 30.771 2.033 0.830 0.530 0.889 0.481 N 1.739 33 residues pruned to eliminate duplicates Z: 16 8.252 1.819 0.365 0.407 0.933 0.400 CB 1.014 Z: 14 8.379 1.849 0.588 0.446 0.846 0.462 CB 0.989 9 residues pruned to eliminate duplicates Z: 22 19.807 1.738 0.678 0.596 0.905 0.571 CA 1.494 Z: 16 9.939 1.856 0.703 0.302 0.667 0.467 CB 1.519 16 residues pruned to eliminate duplicates Z: 18 22.231 1.782 0.858 0.878 1.000 0.882 CA 1.182 18 residues pruned to eliminate duplicates Z: 23 12.314 1.780 0.742 0.451 0.773 0.455 CB 1.153 21 residues pruned to eliminate duplicates Z: 23 12.151 1.669 0.511 0.345 0.955 0.455 CB 1.272 15 residues pruned to eliminate duplicates Z: 27 25.444 2.026 0.728 0.474 0.885 0.615 CA 1.654 27 residues pruned to eliminate duplicates Z: 27 22.679 1.982 0.565 0.534 0.923 0.692 CB 1.503 27 residues pruned to eliminate duplicates Z: 20 17.292 1.767 0.724 0.473 0.895 0.579 N 1.496 16 residues pruned to eliminate duplicates Z: 21 22.906 1.941 0.554 0.910 0.950 0.800 CB 1.268 21 residues pruned to eliminate duplicates Z: 26 25.254 1.957 0.610 0.644 1.000 0.680 CB 1.402 26 residues pruned to eliminate duplicates Z: 6 2.117 1.437 0.147 0.376 0.600 0.400 C 1.093 Z: 7 3.126 1.532 0.172 0.608 1.000 0.500 CB 0.642 Z: 17 18.122 1.850 0.696 0.531 0.938 0.688 CA 1.493 23 residues pruned to eliminate duplicates Z: 18 16.985 1.936 0.653 0.479 0.824 0.412 CA 1.596 18 residues pruned to eliminate duplicates Z: 12 10.090 1.557 0.874 0.384 0.909 0.545 CA 1.297 Z: 57 32.168 1.976 0.707 0.574 0.929 0.643 CB 1.278 60 residues pruned to eliminate duplicates Z: 11 7.038 1.716 0.095 0.879 1.000 0.700 CB 0.859 11 residues pruned to eliminate duplicates Z: 9 2.253 1.446 -0.098 0.326 0.750 0.625 CB 0.986 Z: 28 23.340 1.990 0.693 0.492 0.852 0.444 CB 1.577 33 residues pruned to eliminate duplicates Z: 16 15.308 1.789 0.621 0.758 0.933 0.600 CB 1.162 16 residues pruned to eliminate duplicates Z: 17 10.535 1.892 0.542 0.351 0.875 0.375 CB 1.213 15 residues pruned to eliminate duplicates Z: 8 11.677 1.816 0.630 0.620 1.000 0.857 CA 1.332 Z: 7 3.391 1.506 0.622 0.392 0.667 0.500 CB 0.953 Z: 30 25.888 1.976 0.767 0.480 0.862 0.621 CA 1.631 30 residues pruned to eliminate duplicates Z: 28 26.150 2.024 0.695 0.507 0.889 0.630 CA 1.640 28 residues pruned to eliminate duplicates Z: 6 5.314 1.579 0.010 0.860 1.000 0.800 N 1.095 Z: 23 26.723 1.831 1.035 0.840 0.909 0.636 CB 1.255 23 residues pruned to eliminate duplicates Z: 37 19.873 1.868 0.580 0.504 0.889 0.500 CB 1.257 16 residues pruned to eliminate duplicates Z: 14 23.963 1.941 0.804 0.885 0.923 0.923 CB 1.485 14 residues pruned to eliminate duplicates Z: 24 25.579 1.928 0.569 0.828 0.957 0.826 CB 1.388 24 residues pruned to eliminate duplicates Z: 43 21.135 1.802 0.606 0.506 0.857 0.595 CB 1.307 42 residues pruned to eliminate duplicates Z: 12 3.721 1.617 0.647 0.318 0.909 0.545 CB 0.566 Z: 6 6.669 1.608 1.041 0.348 0.800 0.400 CB 1.340 Z: 47 29.720 1.908 0.638 0.660 0.935 0.739 CB 1.294 71 residues pruned to eliminate duplicates Z: 15 20.999 1.885 0.634 0.827 0.929 0.643 CB 1.479 15 residues pruned to eliminate duplicates Z: 13 16.748 1.625 0.914 0.826 0.917 0.583 CB 1.280 10 residues pruned to eliminate duplicates Z: 53 22.127 1.954 0.486 0.460 0.827 0.462 CB 1.331 56 residues pruned to eliminate duplicates Z: 16 15.888 1.866 0.578 0.515 1.000 0.600 CA 1.373 15 residues pruned to eliminate duplicates Z: 26 14.754 1.897 0.622 0.438 0.800 0.520 CB 1.277 26 residues pruned to eliminate duplicates Z: 21 13.898 1.845 0.395 0.428 0.900 0.600 CB 1.446 21 residues pruned to eliminate duplicates Z: 14 7.338 1.713 0.548 0.374 0.615 0.385 CB 1.427 6 residues pruned to eliminate duplicates Z: 13 11.859 1.768 0.848 0.403 0.750 0.500 N 1.547 13 residues pruned to eliminate duplicates Z: 7 7.368 1.808 0.443 0.512 0.833 0.667 CB 1.368 7 residues pruned to eliminate duplicates Z: 18 29.718 1.893 0.840 0.897 1.000 0.765 CA 1.480 18 residues pruned to eliminate duplicates Z: 20 26.689 2.034 0.816 0.888 0.947 0.895 CB 1.260 20 residues pruned to eliminate duplicates Z: 11 9.827 1.727 0.384 0.886 1.000 1.000 CB 0.938 11 residues pruned to eliminate duplicates Z: 16 17.290 1.798 0.448 0.823 0.933 0.800 CB 1.390 16 residues pruned to eliminate duplicates Z: 40 18.915 1.849 0.449 0.504 0.846 0.564 CB 1.331 40 residues pruned to eliminate duplicates Z: 7 7.248 1.533 0.293 0.709 1.000 0.500 N 1.235 Z: 11 19.475 2.012 0.618 0.609 1.000 0.700 CB 1.707 11 residues pruned to eliminate duplicates Z: 15 24.435 1.952 0.578 0.868 1.000 0.714 CB 1.549 15 residues pruned to eliminate duplicates Z: 13 24.442 2.056 0.808 0.892 1.000 0.583 CB 1.363 13 residues pruned to eliminate duplicates Z: 22 16.751 1.786 0.452 0.517 0.952 0.524 CA 1.455 23 residues pruned to eliminate duplicates Z: 17 19.789 1.766 0.631 0.868 0.938 0.812 CA 1.339 17 residues pruned to eliminate duplicates Z: 29 22.732 1.955 0.629 0.428 0.893 0.500 CB 1.629 28 residues pruned to eliminate duplicates Z: 12 11.809 1.688 0.633 0.851 0.909 0.818 CB 1.052 12 residues pruned to eliminate duplicates Z: 15 21.047 1.936 0.765 0.866 0.929 0.857 CB 1.297 15 residues pruned to eliminate duplicates Z: 17 14.613 1.957 0.487 0.489 0.875 0.562 CB 1.450 17 residues pruned to eliminate duplicates Z: 36 22.289 1.944 0.800 0.610 0.857 0.600 CB 1.131 36 residues pruned to eliminate duplicates Z: 37 21.551 1.881 0.705 0.407 0.917 0.500 CB 1.348 37 residues pruned to eliminate duplicates Z: 11 5.536 1.499 0.833 0.386 0.900 0.700 CB 0.799 Z: 23 13.588 1.696 0.468 0.465 0.864 0.273 N 1.396 16 residues pruned to eliminate duplicates Z: 15 4.143 1.794 0.485 0.309 0.786 0.429 CB 0.654 7 residues pruned to eliminate duplicates Z: 39 24.989 1.973 0.787 0.623 0.895 0.553 CB 1.144 39 residues pruned to eliminate duplicates Z: 10 13.333 1.857 0.534 0.516 1.000 0.778 O 1.535 12 residues pruned to eliminate duplicates Z: 20 20.941 1.901 0.367 0.909 0.947 0.789 CB 1.385 Z: 17 17.498 1.914 0.657 0.556 0.938 0.688 CA 1.393 17 residues pruned to eliminate duplicates Z: 13 12.296 1.615 0.373 0.893 1.000 0.917 CA 1.150 13 residues pruned to eliminate duplicates Z: 8 4.566 1.691 0.162 0.251 0.857 0.286 N 1.363 8 residues pruned to eliminate duplicates Z: 7 5.873 1.722 0.442 0.375 0.833 0.833 CB 1.324 Z: 6 3.103 1.792 0.023 0.741 1.000 0.800 CB 0.610 Z: 8 6.514 1.761 0.394 0.589 0.857 0.429 CB 1.075 6 residues pruned to eliminate duplicates Z: 24 15.255 1.753 0.606 0.417 0.826 0.652 CA 1.493 23 residues pruned to eliminate duplicates Z: 8 4.425 1.613 0.768 0.296 0.571 0.429 O 1.290 Z: 24 26.802 1.979 0.859 0.684 0.957 0.826 CB 1.341 25 residues pruned to eliminate duplicates Z: 18 32.950 1.848 1.027 0.908 1.000 0.588 CA 1.515 21 residues pruned to eliminate duplicates Z: 6 6.420 1.813 0.818 0.587 1.000 0.800 CB 0.801 Z: 13 13.917 1.631 0.514 0.920 1.000 0.917 CB 1.145 13 residues pruned to eliminate duplicates Z: 16 17.385 2.009 0.470 0.544 1.000 0.467 CA 1.456 16 residues pruned to eliminate duplicates Z: 14 18.481 1.838 0.652 0.833 1.000 0.846 CB 1.267 14 residues pruned to eliminate duplicates Z: 17 11.975 1.837 0.483 0.500 0.875 0.562 CA 1.256 14 residues pruned to eliminate duplicates Z: 19 14.226 1.880 0.635 0.380 0.889 0.611 CA 1.395 19 residues pruned to eliminate duplicates Z: 15 23.207 1.905 0.774 0.887 0.929 0.571 CB 1.426 15 residues pruned to eliminate duplicates Z: 8 3.754 1.638 0.380 0.306 0.857 0.714 CA 0.909 Z: 18 18.630 1.739 0.819 0.834 0.882 0.647 CB 1.214 18 residues pruned to eliminate duplicates Z: 45 20.082 1.824 0.461 0.526 0.864 0.545 CB 1.282 45 residues pruned to eliminate duplicates Z: 6 10.260 1.459 1.183 0.805 1.000 0.600 CA 1.104 Z: 18 23.911 1.833 0.690 0.906 1.000 0.882 CA 1.331 18 residues pruned to eliminate duplicates Z: 11 8.525 1.800 0.277 0.909 0.900 0.900 CB 0.925 10 residues pruned to eliminate duplicates Z: 8 4.461 1.439 0.598 0.333 0.857 0.714 CB 1.028 8 residues pruned to eliminate duplicates Z: 11 8.582 1.800 0.550 0.462 0.700 0.500 CB 1.444 13 residues pruned to eliminate duplicates Z: 9 6.538 1.684 0.305 0.510 0.875 0.500 CA 1.190 9 residues pruned to eliminate duplicates Z: 7 4.160 1.735 0.932 0.676 0.667 0.667 CB 0.646 Z: 7 2.015 1.502 0.158 0.235 0.667 0.500 N 0.965 Z: 8 6.887 1.689 0.365 0.554 1.000 0.571 CB 1.072 Z: 16 11.265 1.768 0.476 0.421 0.800 0.667 CB 1.512 21 residues pruned to eliminate duplicates Z: 17 14.426 1.698 0.566 0.821 0.938 0.688 CB 1.095 17 residues pruned to eliminate duplicates Z: 6 2.785 1.323 0.104 0.596 0.800 0.600 N 0.973 Z: 7 2.458 1.695 0.283 0.291 0.667 0.333 CB 0.875 Z: 9 12.407 1.624 0.634 0.851 1.000 0.375 CA 1.224 9 residues pruned to eliminate duplicates Z: 10 8.569 1.897 0.692 0.454 0.889 0.444 CA 1.050 10 residues pruned to eliminate duplicates Z: 12 3.776 1.533 0.333 0.311 0.818 0.455 CB 0.839 Z: 7 2.430 1.465 0.664 0.245 0.500 0.333 N 1.092 Z: 12 5.415 1.741 -0.151 0.502 0.818 0.545 O 1.347 12 residues pruned to eliminate duplicates Z: 6 13.672 1.983 0.662 0.635 1.000 0.600 CB 1.633 6 residues pruned to eliminate duplicates Z: 24 22.836 1.860 0.571 0.835 0.870 0.783 CB 1.404 22 residues pruned to eliminate duplicates Z: 21 23.125 1.987 0.351 0.914 0.950 0.900 CB 1.434 21 residues pruned to eliminate duplicates Z: 21 17.910 1.892 0.320 0.838 1.000 0.800 CA 1.199 21 residues pruned to eliminate duplicates Z: 15 16.903 1.992 0.739 0.584 0.857 0.429 CA 1.404 16 residues pruned to eliminate duplicates Z: 16 8.525 1.878 0.581 0.372 0.667 0.400 CB 1.275 16 residues pruned to eliminate duplicates Z: 8 7.177 1.678 0.606 0.449 0.857 0.571 CB 1.236 8 residues pruned to eliminate duplicates Z: 29 13.762 1.795 0.432 0.409 0.857 0.536 CB 1.298 29 residues pruned to eliminate duplicates Z: 42 22.818 1.908 0.676 0.593 0.902 0.610 CB 1.129 42 residues pruned to eliminate duplicates Z: 26 24.640 1.832 0.674 0.897 0.880 0.720 CB 1.307 25 residues pruned to eliminate duplicates Z: 12 5.243 1.457 0.307 0.517 0.818 0.545 N 0.998 12 residues pruned to eliminate duplicates Z: 11 8.901 1.475 0.288 0.794 0.900 0.900 N 1.272 11 residues pruned to eliminate duplicates Z: 13 11.106 1.966 0.635 0.410 0.833 0.417 CB 1.315 17 residues pruned to eliminate duplicates Z: 30 16.258 1.845 0.478 0.573 0.862 0.621 CB 1.197 30 residues pruned to eliminate duplicates Z: 16 19.335 1.861 0.684 0.812 0.867 0.533 CB 1.401 16 residues pruned to eliminate duplicates Z: 9 7.233 1.665 0.611 0.554 0.875 0.625 CB 1.034 Z: 14 11.914 1.763 0.661 0.391 0.923 0.462 CB 1.372 14 residues pruned to eliminate duplicates Z: 27 18.321 1.919 0.368 0.459 0.885 0.423 CB 1.613 44 residues pruned to eliminate duplicates Z: 8 5.441 1.678 0.507 0.477 0.857 0.714 N 0.971 Z: 14 18.966 1.920 0.756 0.848 0.846 0.846 CA 1.367 14 residues pruned to eliminate duplicates Z: 17 9.318 1.885 0.374 0.348 0.812 0.625 CB 1.305 17 residues pruned to eliminate duplicates Z: 16 21.351 1.868 0.756 0.650 1.000 0.600 CA 1.462 17 residues pruned to eliminate duplicates Z: 25 25.032 1.838 0.857 0.919 0.833 0.750 CB 1.265 25 residues pruned to eliminate duplicates Z: 6 5.464 1.743 0.363 0.397 0.800 0.600 CB 1.434 6 residues pruned to eliminate duplicates Z: 15 7.189 1.569 0.580 0.416 0.714 0.429 CB 1.184 8 residues pruned to eliminate duplicates Z: 8 3.989 1.382 0.283 0.530 0.714 0.429 N 1.155 Z: 10 9.699 1.584 0.489 0.690 1.000 0.778 CB 1.152 6 -0.704 1.750 0.689 0.881 1.000 1.000 CB-0.077 ? Z: 18 16.547 1.788 0.538 0.542 0.941 0.588 N 1.488 19 residues pruned to eliminate duplicates Z: 15 20.452 1.911 0.494 0.869 1.000 0.929 CA 1.398 15 residues pruned to eliminate duplicates Z: 7 5.188 1.490 0.079 0.818 1.000 0.667 CB 1.000 7 residues pruned to eliminate duplicates Z: 9 2.701 1.547 0.023 0.217 0.625 0.375 CB 1.347 Z: 12 9.540 1.682 0.717 0.563 0.727 0.636 CB 1.289 12 residues pruned to eliminate duplicates Z: 9 7.369 1.405 0.500 0.717 1.000 0.500 CB 1.015 10 residues pruned to eliminate duplicates Z: 19 26.442 1.785 0.947 0.889 1.000 0.667 CA 1.291 19 residues pruned to eliminate duplicates Z: 7 4.884 1.667 0.466 0.260 0.833 0.500 O 1.288 7 residues pruned to eliminate duplicates Z: 19 28.744 1.835 0.878 0.917 1.000 0.722 CA 1.387 19 residues pruned to eliminate duplicates Z: 14 24.131 1.951 0.677 0.886 1.000 0.846 CB 1.475 14 residues pruned to eliminate duplicates Z: 14 2.922 1.544 0.212 0.332 0.615 0.538 CB 0.846 Z: 23 25.186 1.937 0.496 0.847 0.955 0.864 CB 1.441 23 residues pruned to eliminate duplicates Z: 6 9.193 1.921 0.128 0.720 1.000 0.800 N 1.555 6 residues pruned to eliminate duplicates Z: 15 12.110 1.855 0.789 0.545 0.786 0.429 CB 1.188 15 residues pruned to eliminate duplicates Z: 10 5.073 1.217 0.487 0.737 0.889 0.667 CB 0.850 Z: 22 17.941 1.645 0.762 0.803 0.905 0.619 CB 1.146 22 residues pruned to eliminate duplicates Z: 17 11.343 1.845 0.511 0.412 0.875 0.688 CB 1.275 17 residues pruned to eliminate duplicates Z: 38 20.201 1.734 0.508 0.549 0.892 0.622 CB 1.358 53 residues pruned to eliminate duplicates Z: 28 17.225 1.863 0.508 0.632 0.852 0.741 CB 1.223 42 residues pruned to eliminate duplicates Z: 9 6.134 1.130 0.927 0.825 1.000 0.500 O 0.752 6 1.621 1.261 0.136 0.444 0.800 0.200 O 0.670 ? Z: 11 5.447 1.649 0.360 0.394 0.900 0.800 CB 0.954 14 residues pruned to eliminate duplicates Z: 9 5.246 1.734 -0.011 0.623 1.000 0.625 CB 0.963 Z: 36 17.144 1.808 0.591 0.547 0.829 0.543 CB 1.162 36 residues pruned to eliminate duplicates Z: 8 2.366 1.420 0.255 0.249 0.714 0.286 CB 0.938 Z: 6 2.893 1.434 0.388 0.389 0.800 0.800 CB 0.914 Z: 14 18.598 1.921 0.430 0.833 1.000 0.846 CA 1.408 14 residues pruned to eliminate duplicates Z: 6 11.052 1.869 0.866 0.713 1.000 1.000 CB 1.169 8 residues pruned to eliminate duplicates Z: 7 4.175 1.442 0.444 0.502 0.833 0.667 CB 0.980 8 residues pruned to eliminate duplicates Z: 7 4.543 1.727 0.079 0.565 0.833 0.500 CB 1.121 7 residues pruned to eliminate duplicates 6 1.782 1.480 0.188 0.290 0.800 0.600 N 0.717 ? Z: 42 25.592 1.948 0.735 0.641 0.878 0.585 CB 1.180 52 residues pruned to eliminate duplicates 7 1.564 1.550 0.126 0.236 0.500 0.333 CB 0.995 ? Z: 6 5.618 1.904 0.099 0.479 1.000 0.800 CB 1.227 Z: 10 11.368 2.000 0.499 0.586 1.000 0.444 CA 1.164 10 residues pruned to eliminate duplicates Z: 14 13.005 1.584 0.758 0.865 0.923 0.692 CB 1.028 14 residues pruned to eliminate duplicates Z: 6 2.951 1.787 0.568 0.297 0.400 0.400 C 1.477 Z: 22 16.039 1.834 0.475 0.453 0.905 0.667 N 1.501 22 residues pruned to eliminate duplicates Z: 6 5.562 1.598 0.214 0.483 1.000 0.800 CB 1.305 Z: 7 8.771 1.846 0.438 0.716 1.000 0.833 CB 1.110 7 residues pruned to eliminate duplicates Z: 18 22.163 1.905 0.770 0.869 0.941 0.706 CB 1.238 18 residues pruned to eliminate duplicates Z: 12 15.343 1.657 0.620 0.914 1.000 0.818 CB 1.219 12 residues pruned to eliminate duplicates Z: 14 21.214 1.883 0.769 0.898 0.923 0.615 CB 1.368 14 residues pruned to eliminate duplicates Z: 6 4.233 1.403 0.436 0.755 1.000 0.200 CB 0.749 Z: 6 4.890 1.422 0.398 0.544 1.000 0.600 C 1.053 Z: 16 9.365 1.853 0.634 0.563 0.867 0.733 CB 0.867 16 residues pruned to eliminate duplicates Z: 10 4.890 1.780 0.519 0.413 0.556 0.444 CB 1.188 10 residues pruned to eliminate duplicates Z: 41 19.880 1.818 0.629 0.415 0.750 0.500 CA 1.546 48 residues pruned to eliminate duplicates Z: 12 6.642 1.473 0.401 0.366 0.909 0.545 N 1.232 Z: 13 13.394 1.733 0.645 0.579 0.917 0.667 CA 1.372 5 residues pruned to eliminate duplicates Z: 13 7.936 1.597 0.672 0.842 0.833 0.667 CB 0.768 13 residues pruned to eliminate duplicates Z: 8 3.757 1.608 0.230 0.405 0.714 0.429 CB 1.111 Z: 11 6.040 1.776 0.216 0.430 0.700 0.400 CB 1.359 Z: 6 6.177 1.702 0.396 0.597 1.000 0.400 CB 1.060 6 residues pruned to eliminate duplicates Z: 10 2.671 1.476 0.520 0.174 0.667 0.444 CB 0.883 Z: 7 5.135 1.522 0.993 0.719 0.833 0.500 CB 0.681 Z: 7 8.086 1.462 0.803 0.701 1.000 0.667 CB 1.042 7 residues pruned to eliminate duplicates Z: 7 7.580 1.687 0.460 0.544 0.833 0.500 CB 1.444 8 residues pruned to eliminate duplicates Z: 19 17.807 1.752 0.609 0.542 1.000 0.556 N 1.429 Z: 10 10.317 1.877 0.445 0.453 0.889 0.556 N 1.496 10 residues pruned to eliminate duplicates Z: 15 7.015 1.462 0.626 0.432 0.857 0.429 CB 0.987 7 residues pruned to eliminate duplicates Z: 11 4.517 1.689 0.598 0.289 0.600 0.500 CB 1.119 Z: 19 17.670 1.770 0.504 0.568 1.000 0.556 CB 1.464 42 residues pruned to eliminate duplicates Z: 36 23.412 1.958 0.735 0.616 0.914 0.629 CB 1.141 36 residues pruned to eliminate duplicates Z: 8 2.937 1.435 0.623 0.521 0.714 0.571 CB 0.653 Z: 6 3.889 1.581 0.507 0.487 0.800 0.800 CA 0.924 6 residues pruned to eliminate duplicates 10 1.778 1.548 0.237 0.320 0.667 0.556 CB 0.566 ? 6 1.395 1.472 0.673 0.411 0.600 0.600 CB 0.464 ? Z: 19 23.228 1.814 0.718 0.854 0.889 0.722 CA 1.460 19 residues pruned to eliminate duplicates Z: 7 2.049 1.461 0.148 0.366 0.667 0.333 CB 0.864 Z: 10 2.826 1.600 0.271 0.194 0.667 0.222 CB 1.001 10 residues pruned to eliminate duplicates Z: 9 4.941 1.722 0.453 0.274 0.625 0.375 CB 1.443 6 residues pruned to eliminate duplicates Z: 6 5.369 1.785 0.181 0.595 1.000 0.800 CB 1.039 Z: 9 7.098 1.935 0.364 0.576 0.875 0.875 CB 1.010 9 residues pruned to eliminate duplicates Z: 7 4.366 1.677 0.576 0.659 0.667 0.500 CB 0.873 7 residues pruned to eliminate duplicates Z: 6 2.803 1.395 0.370 0.380 0.800 0.600 CB 0.932 Z: 7 5.893 1.548 0.596 0.576 0.833 0.667 CB 1.086 8 1.688 1.601 -0.106 0.324 0.571 0.143 CB 0.946 ? Z: 8 10.488 1.648 0.764 0.580 1.000 0.714 CA 1.262 7 residues pruned to eliminate duplicates Z: 8 2.300 1.447 0.907 0.547 0.857 0.714 CB 0.351 6 1.528 1.669 0.049 0.269 0.600 0.600 CB 0.846 ? Z: 6 8.136 1.731 0.610 0.709 0.800 0.600 C 1.350 Z: 13 9.751 1.734 0.846 0.455 0.833 0.583 CA 1.105 13 residues pruned to eliminate duplicates Z: 6 3.746 1.342 0.312 0.689 1.000 0.800 CA 0.800 Z: 13 12.323 1.630 0.466 0.914 1.000 1.000 CA 1.053 13 residues pruned to eliminate duplicates Z: 9 5.075 1.586 0.340 0.367 0.875 0.625 CB 1.113 9 residues pruned to eliminate duplicates Z: 36 17.184 1.893 0.435 0.360 0.829 0.400 CB 1.500 38 residues pruned to eliminate duplicates Z: 34 16.314 1.768 0.527 0.560 0.788 0.636 CB 1.260 34 residues pruned to eliminate duplicates Z: 8 7.389 1.712 0.158 0.560 1.000 0.857 CB 1.329 16 residues pruned to eliminate duplicates Z: 8 3.844 1.376 0.299 0.596 0.857 0.571 CB 0.865 Z: 6 5.495 1.590 0.465 0.303 1.000 0.400 O 1.314 Z: 6 2.488 1.506 0.268 0.394 0.600 0.400 C 1.086 6 1.724 1.152 0.379 0.299 0.800 0.600 CB 0.759 ? Z: 20 14.636 1.801 0.245 0.772 0.947 0.684 CB 1.242 20 residues pruned to eliminate duplicates Z: 22 18.141 1.848 0.146 0.878 1.000 0.810 CA 1.357 22 residues pruned to eliminate duplicates Z: 6 3.120 1.642 0.134 0.231 0.800 0.400 CB 1.280 5 residues pruned to eliminate duplicates Z: 7 3.600 1.198 0.399 0.602 1.000 0.333 CB 0.795 Z: 6 10.188 1.856 0.314 0.753 1.000 0.800 CA 1.491 6 residues pruned to eliminate duplicates Z: 32 23.367 1.845 0.603 0.679 0.968 0.677 CB 1.243 32 residues pruned to eliminate duplicates Z: 16 9.968 1.905 0.362 0.387 0.800 0.667 CB 1.398 16 residues pruned to eliminate duplicates Z: 17 10.205 1.776 0.568 0.503 0.812 0.438 CB 1.125 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.142 1.540 0.406 0.384 0.667 0.667 CB 1.005 Z: 6 2.675 1.325 0.004 0.459 1.000 0.600 N 0.936 Z: 6 3.418 1.287 0.670 0.497 0.800 0.400 N 0.892 11 residues pruned to eliminate duplicates Z: 6 4.490 1.347 0.946 0.364 0.800 0.400 CA 1.108 Z: 11 15.075 1.707 0.820 0.899 1.000 0.800 CB 1.097 11 residues pruned to eliminate duplicates Z: 12 15.755 1.776 0.615 0.832 1.000 0.727 CB 1.244 20 residues pruned to eliminate duplicates Z: 11 17.636 1.736 0.705 0.910 1.000 0.900 CB 1.336 11 residues pruned to eliminate duplicates Z: 12 11.721 1.686 0.496 0.874 0.909 0.909 CB 1.121 12 residues pruned to eliminate duplicates Z: 12 11.589 1.735 0.336 0.731 1.000 0.818 CB 1.225 12 residues pruned to eliminate duplicates Z: 12 13.999 1.749 0.592 0.728 1.000 0.818 CB 1.234 12 residues pruned to eliminate duplicates Z: 13 14.147 1.738 0.665 0.744 0.917 0.833 CB 1.237 14 residues pruned to eliminate duplicates Z: 14 15.022 1.629 0.709 0.853 0.923 0.846 CB 1.198 13 residues pruned to eliminate duplicates Z: 13 12.849 1.633 0.562 0.890 1.000 0.917 CB 1.046 12 residues pruned to eliminate duplicates Z: 14 13.601 1.589 0.711 0.854 0.923 0.462 CB 1.110 14 residues pruned to eliminate duplicates Z: 8 11.471 1.785 0.945 0.698 1.000 0.714 CA 1.043 8 residues pruned to eliminate duplicates Z: 8 4.521 1.383 1.390 0.402 0.857 0.429 CB 0.669 8 residues pruned to eliminate duplicates Z: 9 11.947 1.758 0.801 0.664 1.000 0.750 CA 1.146 8 residues pruned to eliminate duplicates Z: 6 6.858 1.650 0.813 0.332 1.000 0.400 CA 1.231 9 residues pruned to eliminate duplicates 7 1.219 1.337 0.662 0.279 0.667 0.333 N 0.431 ? Z: 8 3.942 1.381 0.451 0.444 0.857 0.286 N 0.918 8 residues pruned to eliminate duplicates Z: 14 14.313 1.876 0.611 0.464 1.000 0.615 N 1.362 12 residues pruned to eliminate duplicates Z: 6 6.927 1.662 0.864 0.345 1.000 0.800 CA 1.184 6 residues pruned to eliminate duplicates Z: 20 17.308 1.780 0.654 0.484 0.947 0.737 CB 1.448 20 residues pruned to eliminate duplicates Z: 21 18.352 1.744 0.661 0.478 1.000 0.500 N 1.449 20 residues pruned to eliminate duplicates Z: 6 3.905 1.670 0.879 0.320 0.800 0.600 CA 0.848 6 residues pruned to eliminate duplicates Z: 15 18.643 1.886 0.998 0.458 0.857 0.571 N 1.611 16 residues pruned to eliminate duplicates Z: 6 4.679 1.448 0.725 0.385 1.000 0.400 CB 0.947 6 residues pruned to eliminate duplicates Z: 18 23.028 1.848 0.802 0.591 1.000 0.529 CB 1.538 18 residues pruned to eliminate duplicates Z: 8 6.964 1.501 0.476 0.571 1.000 0.857 N 1.108 8 residues pruned to eliminate duplicates Z: 21 11.268 1.627 0.542 0.442 0.900 0.650 N 1.185 21 residues pruned to eliminate duplicates Z: 18 20.152 1.802 0.744 0.522 0.941 0.647 CA 1.618 18 residues pruned to eliminate duplicates Z: 21 20.087 1.783 0.755 0.471 1.000 0.600 N 1.478 21 residues pruned to eliminate duplicates Z: 19 28.844 1.931 0.906 0.821 0.944 0.722 CA 1.480 19 residues pruned to eliminate duplicates Z: 19 24.395 1.932 0.718 0.782 0.944 0.833 CA 1.431 19 residues pruned to eliminate duplicates Z: 16 8.924 1.759 0.548 0.425 0.733 0.400 N 1.247 16 residues pruned to eliminate duplicates Z: 19 29.125 1.954 0.902 0.788 0.944 0.722 CB 1.518 19 residues pruned to eliminate duplicates Z: 21 23.388 1.829 0.837 0.704 0.950 0.550 CA 1.361 21 residues pruned to eliminate duplicates Z: 19 28.455 1.923 0.998 0.768 0.944 0.500 CA 1.458 19 residues pruned to eliminate duplicates Z: 20 26.983 1.890 0.926 0.731 0.947 0.789 CA 1.459 20 residues pruned to eliminate duplicates Z: 19 28.877 1.922 0.996 0.784 0.944 0.667 CA 1.463 19 residues pruned to eliminate duplicates Z: 15 15.520 1.825 1.061 0.535 0.929 0.571 CB 1.147 15 residues pruned to eliminate duplicates Z: 12 18.141 1.874 1.029 0.652 0.818 0.545 N 1.525 12 residues pruned to eliminate duplicates Z: 16 13.290 1.811 0.865 0.495 0.867 0.467 CB 1.179 16 residues pruned to eliminate duplicates Z: 17 18.820 1.888 0.833 0.514 0.875 0.500 N 1.532 17 residues pruned to eliminate duplicates Z: 17 15.681 1.868 0.878 0.495 0.750 0.500 N 1.496 17 residues pruned to eliminate duplicates Z: 19 13.303 1.758 0.631 0.449 0.833 0.444 N 1.382 19 residues pruned to eliminate duplicates Z: 18 14.718 1.797 0.829 0.495 0.882 0.412 N 1.237 18 residues pruned to eliminate duplicates Z: 17 18.708 1.890 0.790 0.522 0.875 0.438 N 1.545 17 residues pruned to eliminate duplicates Z: 23 22.568 1.974 0.660 0.664 0.955 0.773 CB 1.322 23 residues pruned to eliminate duplicates Z: 18 22.855 1.805 0.844 0.733 1.000 0.588 CA 1.350 18 residues pruned to eliminate duplicates Z: 32 17.776 1.845 0.525 0.449 0.839 0.516 CB 1.426 32 residues pruned to eliminate duplicates Z: 28 20.904 1.874 0.516 0.629 0.926 0.704 CB 1.355 28 residues pruned to eliminate duplicates Z: 14 18.070 2.011 0.774 0.670 0.846 0.692 CB 1.419 14 residues pruned to eliminate duplicates Z: 35 22.304 1.864 0.677 0.567 0.853 0.618 CB 1.344 35 residues pruned to eliminate duplicates Z: 15 20.628 1.861 0.644 0.919 1.000 0.929 CA 1.270 15 residues pruned to eliminate duplicates Z: 40 22.480 1.889 0.587 0.482 0.872 0.513 CB 1.401 40 residues pruned to eliminate duplicates Z: 27 21.408 1.878 0.660 0.643 0.923 0.769 CB 1.276 27 residues pruned to eliminate duplicates Z: 26 16.779 1.840 0.602 0.539 0.840 0.600 CB 1.304 26 residues pruned to eliminate duplicates Z: 27 20.637 1.867 0.617 0.618 0.885 0.731 CB 1.355 27 residues pruned to eliminate duplicates Z: 28 19.989 1.876 0.669 0.599 0.815 0.630 CB 1.372 28 residues pruned to eliminate duplicates Z: 29 21.002 1.875 0.649 0.574 0.857 0.679 CB 1.395 29 residues pruned to eliminate duplicates Z: 17 23.584 1.986 0.780 0.719 0.875 0.688 CB 1.564 17 residues pruned to eliminate duplicates Z: 43 23.284 1.856 0.631 0.488 0.881 0.571 CB 1.364 42 residues pruned to eliminate duplicates Z: 16 20.561 1.940 0.648 0.780 0.933 0.667 CA 1.390 16 residues pruned to eliminate duplicates Z: 59 30.711 1.861 0.675 0.478 0.897 0.569 CB 1.476 79 residues pruned to eliminate duplicates Z: 6 5.197 1.603 0.552 0.499 0.800 0.600 N 1.169 Z: 6 3.496 1.618 0.266 0.346 1.000 0.200 CA 0.902 6 residues pruned to eliminate duplicates Z: 26 30.162 2.067 0.723 0.569 0.920 0.600 CA 1.722 26 residues pruned to eliminate duplicates Z: 28 24.479 1.996 0.648 0.530 0.852 0.630 CA 1.633 28 residues pruned to eliminate duplicates Z: 27 28.881 2.036 0.748 0.538 0.923 0.615 CA 1.661 27 residues pruned to eliminate duplicates Z: 31 13.711 1.803 0.713 0.304 0.733 0.233 N 1.375 31 residues pruned to eliminate duplicates Z: 27 23.701 1.986 0.569 0.458 0.923 0.538 CA 1.687 27 residues pruned to eliminate duplicates Z: 28 25.051 1.989 0.787 0.490 0.889 0.519 N 1.541 28 residues pruned to eliminate duplicates Z: 14 17.500 1.979 0.768 0.581 0.769 0.538 CA 1.667 14 residues pruned to eliminate duplicates Z: 28 26.355 2.023 0.651 0.548 0.889 0.593 N 1.631 28 residues pruned to eliminate duplicates Z: 28 29.831 2.021 0.715 0.572 0.926 0.667 CB 1.669 28 residues pruned to eliminate duplicates Z: 15 20.488 2.006 0.774 0.510 0.929 0.643 N 1.641 15 residues pruned to eliminate duplicates Z: 28 25.688 2.024 0.667 0.549 0.852 0.704 CA 1.639 28 residues pruned to eliminate duplicates Z: 29 24.900 1.994 0.701 0.457 0.893 0.500 CA 1.625 29 residues pruned to eliminate duplicates Z: 28 27.011 2.036 0.597 0.560 0.889 0.667 CB 1.697 28 residues pruned to eliminate duplicates Z: 27 22.143 1.968 0.682 0.497 0.769 0.692 CA 1.711 27 residues pruned to eliminate duplicates Z: 29 25.320 2.006 0.693 0.437 0.893 0.571 CA 1.684 29 residues pruned to eliminate duplicates Z: 32 21.648 1.940 0.814 0.400 0.806 0.484 CB 1.523 32 residues pruned to eliminate duplicates Z: 36 25.921 1.942 0.632 0.490 0.857 0.657 CB 1.629 35 residues pruned to eliminate duplicates Z: 6 4.257 1.634 0.532 0.418 0.800 0.600 CA 1.035 6 residues pruned to eliminate duplicates Z: 13 9.954 1.816 0.468 0.428 0.750 0.667 CA 1.547 11 residues pruned to eliminate duplicates 6 1.289 1.557 0.072 0.207 0.400 0.400 CB 1.221 ? Z: 6 2.431 1.298 0.726 0.386 0.600 0.400 CA 0.913 Z: 7 8.828 1.790 0.634 0.729 0.833 0.667 CB 1.203 7 residues pruned to eliminate duplicates Z: 7 6.271 1.628 0.514 0.666 0.833 0.833 CB 1.068 7 residues pruned to eliminate duplicates Z: 6 8.798 1.812 0.658 0.842 0.800 0.600 CB 1.220 6 residues pruned to eliminate duplicates Z: 7 11.181 1.763 0.833 0.827 1.000 0.500 CB 1.064 7 residues pruned to eliminate duplicates Z: 7 7.298 1.562 0.654 0.854 0.833 0.667 CB 1.022 7 residues pruned to eliminate duplicates Z: 6 5.003 1.641 0.676 0.540 0.800 0.200 CB 0.977 6 residues pruned to eliminate duplicates Z: 29 22.227 1.986 0.393 0.741 0.964 0.750 CB 1.268 29 residues pruned to eliminate duplicates Z: 29 21.162 1.968 0.291 0.725 1.000 0.714 CB 1.285 29 residues pruned to eliminate duplicates Z: 29 17.857 1.939 0.347 0.702 0.857 0.607 CB 1.254 29 residues pruned to eliminate duplicates Z: 28 23.104 1.951 0.383 0.704 1.000 0.630 CB 1.368 28 residues pruned to eliminate duplicates Z: 16 6.983 1.629 0.529 0.642 0.600 0.400 CB 1.056 16 residues pruned to eliminate duplicates Z: 29 25.821 1.960 0.665 0.731 1.000 0.643 CB 1.215 29 residues pruned to eliminate duplicates Z: 26 23.105 1.977 0.380 0.744 0.960 0.800 CB 1.418 26 residues pruned to eliminate duplicates Z: 30 21.588 1.939 0.511 0.689 0.897 0.724 CB 1.283 30 residues pruned to eliminate duplicates Z: 30 23.685 1.923 0.479 0.701 1.000 0.655 CB 1.287 30 residues pruned to eliminate duplicates Z: 49 29.147 1.928 0.625 0.600 0.979 0.500 CB 1.247 48 residues pruned to eliminate duplicates Z: 24 23.880 1.930 0.567 0.866 0.913 0.826 CB 1.320 24 residues pruned to eliminate duplicates Z: 30 22.587 1.952 0.584 0.744 0.931 0.690 CB 1.171 30 residues pruned to eliminate duplicates Z: 30 27.538 1.908 0.655 0.769 0.966 0.586 CB 1.322 30 residues pruned to eliminate duplicates Z: 27 26.750 1.781 0.786 0.885 0.923 0.769 CB 1.290 27 residues pruned to eliminate duplicates Z: 29 24.665 1.961 0.712 0.726 0.964 0.679 CB 1.174 29 residues pruned to eliminate duplicates Z: 48 26.268 1.928 0.574 0.622 0.915 0.574 CB 1.230 48 residues pruned to eliminate duplicates Z: 38 26.359 1.911 0.763 0.680 0.892 0.622 CB 1.222 38 residues pruned to eliminate duplicates Z: 29 26.697 1.955 0.940 0.718 0.893 0.643 CB 1.224 29 residues pruned to eliminate duplicates Z: 29 25.708 1.982 0.778 0.709 1.000 0.679 CB 1.140 29 residues pruned to eliminate duplicates Z: 34 27.879 1.938 0.827 0.716 0.970 0.515 CB 1.162 34 residues pruned to eliminate duplicates Z: 36 26.211 1.940 0.700 0.674 0.914 0.629 CB 1.251 37 residues pruned to eliminate duplicates Z: 24 26.631 1.944 0.779 0.811 0.913 0.652 CB 1.342 24 residues pruned to eliminate duplicates Z: 31 24.293 1.915 0.736 0.688 0.967 0.667 CB 1.161 31 residues pruned to eliminate duplicates Z: 45 26.795 1.910 0.586 0.656 0.909 0.750 CB 1.268 45 residues pruned to eliminate duplicates Z: 30 26.843 1.944 0.874 0.704 0.931 0.586 CB 1.220 30 residues pruned to eliminate duplicates Z: 40 24.882 1.874 0.751 0.655 0.872 0.641 CB 1.206 40 residues pruned to eliminate duplicates Z: 24 11.194 1.687 0.743 0.303 0.826 0.348 CB 1.196 18 residues pruned to eliminate duplicates Z: 8 5.361 1.481 0.995 0.431 0.714 0.571 CB 1.031 8 residues pruned to eliminate duplicates Z: 14 12.391 1.975 0.551 0.406 0.923 0.462 CA 1.341 14 residues pruned to eliminate duplicates Z: 24 8.809 1.829 0.482 0.268 0.783 0.348 CB 1.128 24 residues pruned to eliminate duplicates Z: 15 14.058 2.004 0.515 0.439 0.929 0.500 CB 1.420 15 residues pruned to eliminate duplicates Z: 43 24.537 1.905 0.773 0.405 0.857 0.476 CA 1.445 86 residues pruned to eliminate duplicates Z: 6 6.318 2.037 0.465 0.460 1.000 0.600 CA 0.986 6 residues pruned to eliminate duplicates Z: 17 10.982 1.948 0.702 0.365 0.750 0.312 CB 1.276 17 residues pruned to eliminate duplicates Z: 16 12.499 1.981 0.596 0.376 0.867 0.467 CB 1.344 16 residues pruned to eliminate duplicates Z: 17 12.174 1.928 0.557 0.346 0.938 0.500 CB 1.278 17 residues pruned to eliminate duplicates Z: 16 12.297 1.944 0.715 0.385 0.933 0.533 CB 1.153 16 residues pruned to eliminate duplicates Z: 16 12.269 1.838 0.760 0.451 0.867 0.400 CB 1.188 16 residues pruned to eliminate duplicates Z: 15 16.385 1.990 0.874 0.432 0.929 0.500 CB 1.357 15 residues pruned to eliminate duplicates Z: 11 9.995 2.018 0.673 0.323 0.900 0.400 CB 1.264 11 residues pruned to eliminate duplicates Z: 8 6.976 1.785 0.312 0.547 1.000 0.857 CB 1.075 9 residues pruned to eliminate duplicates Z: 8 6.557 1.442 0.524 0.536 1.000 0.429 CB 1.088 7 residues pruned to eliminate duplicates Z: 7 4.476 1.631 0.363 0.467 1.000 0.333 CB 0.850 8 residues pruned to eliminate duplicates Z: 14 8.295 1.519 0.409 0.636 1.000 0.769 CB 0.946 14 residues pruned to eliminate duplicates Z: 15 3.980 1.799 0.537 0.303 0.786 0.500 CB 0.610 15 residues pruned to eliminate duplicates Z: 34 15.878 1.836 0.697 0.391 0.818 0.576 CB 1.217 34 residues pruned to eliminate duplicates Z: 7 4.509 1.558 0.672 0.397 0.833 0.500 CB 0.945 7 residues pruned to eliminate duplicates Z: 18 5.625 1.786 0.531 0.332 0.824 0.588 CB 0.729 18 residues pruned to eliminate duplicates Z: 11 4.325 1.660 0.439 0.367 0.900 0.600 CB 0.734 20 residues pruned to eliminate duplicates Z: 6 5.662 1.532 1.078 0.403 0.800 0.600 CA 1.101 6 residues pruned to eliminate duplicates Z: 9 4.136 1.744 0.509 0.433 0.750 0.750 CB 0.794 9 residues pruned to eliminate duplicates Z: 12 6.131 1.700 0.690 0.359 0.909 0.636 CB 0.824 12 residues pruned to eliminate duplicates 6 1.704 1.243 0.497 0.318 0.600 0.400 C 0.834 ? Z: 6 5.054 1.615 0.570 0.395 1.000 0.800 CA 0.996 6 residues pruned to eliminate duplicates Z: 14 16.854 1.993 0.642 0.431 0.923 0.692 CB 1.662 14 residues pruned to eliminate duplicates Z: 14 15.989 1.932 0.758 0.455 0.846 0.615 CB 1.614 14 residues pruned to eliminate duplicates Z: 26 10.916 1.894 0.436 0.384 0.680 0.440 CB 1.336 26 residues pruned to eliminate duplicates Z: 13 14.841 1.981 0.620 0.484 0.833 0.750 CB 1.628 13 residues pruned to eliminate duplicates Z: 16 13.705 1.933 0.615 0.369 0.867 0.667 CB 1.505 16 residues pruned to eliminate duplicates Z: 13 15.168 1.993 0.616 0.438 0.917 0.750 CB 1.582 13 residues pruned to eliminate duplicates Z: 15 10.865 1.951 0.546 0.359 0.786 0.643 CB 1.425 15 residues pruned to eliminate duplicates Z: 27 13.578 1.914 0.525 0.380 0.769 0.423 CB 1.348 27 residues pruned to eliminate duplicates Z: 13 15.037 1.989 0.513 0.499 0.917 0.667 CB 1.576 13 residues pruned to eliminate duplicates Z: 22 13.537 1.920 0.495 0.415 0.810 0.524 CB 1.389 22 residues pruned to eliminate duplicates Z: 23 15.266 1.934 0.569 0.419 0.818 0.545 CB 1.426 23 residues pruned to eliminate duplicates Z: 12 3.893 1.837 0.136 0.330 0.636 0.364 CB 1.065 12 residues pruned to eliminate duplicates Z: 24 13.424 1.919 0.447 0.399 0.826 0.478 CB 1.357 24 residues pruned to eliminate duplicates Z: 20 6.789 1.744 0.617 0.389 0.579 0.421 CB 1.073 20 residues pruned to eliminate duplicates Z: 9 7.712 1.859 0.363 0.495 0.750 0.375 CB 1.443 9 residues pruned to eliminate duplicates Z: 31 16.821 1.934 0.422 0.432 0.900 0.533 CB 1.332 37 residues pruned to eliminate duplicates Z: 8 6.684 1.904 0.363 0.359 0.714 0.286 O 1.585 8 residues pruned to eliminate duplicates Z: 19 11.287 1.815 0.487 0.447 0.778 0.389 CB 1.339 19 residues pruned to eliminate duplicates Z: 9 8.686 1.815 0.537 0.544 0.750 0.375 CB 1.406 9 residues pruned to eliminate duplicates Z: 18 10.385 1.798 0.493 0.442 0.765 0.471 CB 1.302 18 residues pruned to eliminate duplicates Z: 22 9.571 1.753 0.414 0.448 0.762 0.333 CB 1.167 22 residues pruned to eliminate duplicates Z: 29 19.244 1.994 0.556 0.615 0.893 0.679 CB 1.177 29 residues pruned to eliminate duplicates Z: 21 17.431 2.019 0.479 0.637 0.900 0.750 CB 1.276 21 residues pruned to eliminate duplicates Z: 32 25.098 2.036 0.717 0.676 0.903 0.645 CB 1.215 32 residues pruned to eliminate duplicates Z: 33 23.059 1.993 0.734 0.625 0.938 0.750 CB 1.118 33 residues pruned to eliminate duplicates Z: 33 24.451 1.980 0.642 0.679 0.938 0.688 CB 1.203 33 residues pruned to eliminate duplicates Z: 33 25.169 2.037 0.699 0.641 0.906 0.656 CB 1.244 33 residues pruned to eliminate duplicates Z: 24 24.718 2.059 0.874 0.704 0.957 0.652 CB 1.160 24 residues pruned to eliminate duplicates Z: 23 24.675 2.083 0.834 0.733 0.955 0.682 CB 1.170 23 residues pruned to eliminate duplicates Z: 26 23.309 2.042 0.792 0.680 0.960 0.560 CB 1.125 26 residues pruned to eliminate duplicates Z: 17 25.572 2.127 0.914 0.704 1.000 0.750 CB 1.304 17 residues pruned to eliminate duplicates Z: 28 19.363 1.971 0.791 0.640 0.889 0.704 CB 1.042 28 residues pruned to eliminate duplicates Z: 23 23.924 2.077 0.878 0.715 0.909 0.773 CB 1.184 23 residues pruned to eliminate duplicates Z: 37 21.392 1.922 0.691 0.581 0.889 0.611 CB 1.141 37 residues pruned to eliminate duplicates Z: 25 23.088 2.057 0.853 0.692 0.917 0.583 CB 1.132 25 residues pruned to eliminate duplicates Z: 24 22.169 2.056 0.765 0.579 0.957 0.478 CB 1.234 24 residues pruned to eliminate duplicates Z: 33 23.147 2.017 0.760 0.650 0.875 0.562 CB 1.146 33 residues pruned to eliminate duplicates Z: 32 25.296 2.020 0.863 0.636 0.903 0.613 CB 1.176 32 residues pruned to eliminate duplicates Z: 33 25.330 2.000 0.789 0.617 0.938 0.594 CB 1.195 33 residues pruned to eliminate duplicates Z: 24 23.703 2.047 0.901 0.741 0.957 0.609 CB 1.070 24 residues pruned to eliminate duplicates Z: 25 24.907 2.047 0.971 0.690 0.917 0.583 CB 1.156 25 residues pruned to eliminate duplicates Z: 33 25.785 2.011 0.861 0.622 0.906 0.656 CB 1.198 33 residues pruned to eliminate duplicates Z: 33 23.131 2.016 0.749 0.622 0.906 0.438 CB 1.141 33 residues pruned to eliminate duplicates Z: 26 18.810 2.010 0.664 0.584 0.800 0.400 CB 1.297 26 residues pruned to eliminate duplicates Z: 11 7.892 1.885 0.514 0.420 0.700 0.400 CB 1.357 11 residues pruned to eliminate duplicates Z: 9 8.071 1.954 0.384 0.528 0.875 0.375 CB 1.173 9 residues pruned to eliminate duplicates Z: 10 7.126 1.958 0.319 0.453 0.778 0.444 CB 1.241 10 residues pruned to eliminate duplicates Z: 31 23.091 2.031 0.779 0.689 0.867 0.633 CB 1.132 31 residues pruned to eliminate duplicates Z: 59 28.457 1.944 0.714 0.522 0.897 0.500 CB 1.223 59 residues pruned to eliminate duplicates Z: 31 24.148 1.960 0.719 0.482 0.967 0.433 CB 1.379 31 residues pruned to eliminate duplicates Z: 16 12.066 1.888 0.639 0.439 0.867 0.333 CB 1.237 16 residues pruned to eliminate duplicates Z: 32 21.464 1.938 0.496 0.521 0.968 0.484 CB 1.345 32 residues pruned to eliminate duplicates Z: 34 19.976 1.925 0.555 0.463 0.909 0.455 CB 1.327 34 residues pruned to eliminate duplicates Z: 55 31.284 2.002 0.656 0.574 0.944 0.519 CB 1.266 55 residues pruned to eliminate duplicates Z: 56 30.743 1.995 0.654 0.581 0.909 0.600 CB 1.278 56 residues pruned to eliminate duplicates Z: 55 28.642 1.958 0.752 0.591 0.870 0.574 CB 1.196 55 residues pruned to eliminate duplicates Z: 53 28.519 1.935 0.770 0.505 0.942 0.538 CB 1.219 53 residues pruned to eliminate duplicates Z: 24 20.712 1.956 0.589 0.451 1.000 0.522 CB 1.462 24 residues pruned to eliminate duplicates Z: 33 22.492 1.963 0.585 0.490 0.938 0.531 CB 1.378 33 residues pruned to eliminate duplicates Z: 35 21.953 1.910 0.595 0.457 0.941 0.412 CB 1.372 35 residues pruned to eliminate duplicates Z: 60 30.810 1.983 0.668 0.561 0.932 0.542 CB 1.225 60 residues pruned to eliminate duplicates Z: 15 15.760 2.023 0.427 0.557 0.929 0.714 CA 1.487 15 residues pruned to eliminate duplicates Z: 14 15.295 2.055 0.442 0.637 0.923 0.615 CA 1.364 14 residues pruned to eliminate duplicates Z: 18 14.813 1.867 0.466 0.460 0.941 0.647 CA 1.453 18 residues pruned to eliminate duplicates Z: 16 18.001 2.049 0.623 0.520 0.933 0.667 CA 1.468 16 residues pruned to eliminate duplicates Z: 14 20.233 2.073 0.794 0.606 1.000 0.692 CA 1.364 14 residues pruned to eliminate duplicates Z: 15 17.677 1.995 0.613 0.560 0.929 0.500 CB 1.492 15 residues pruned to eliminate duplicates Z: 15 17.533 2.049 0.662 0.542 0.929 0.429 CA 1.422 15 residues pruned to eliminate duplicates Z: 16 17.277 2.035 0.618 0.492 0.933 0.533 CA 1.464 16 residues pruned to eliminate duplicates Z: 21 12.907 1.851 0.675 0.377 0.850 0.450 CA 1.248 21 residues pruned to eliminate duplicates Z: 20 17.188 1.874 0.623 0.497 1.000 0.474 CA 1.300 20 residues pruned to eliminate duplicates Z: 15 17.379 2.042 0.598 0.556 0.929 0.643 CA 1.451 15 residues pruned to eliminate duplicates Z: 15 18.205 2.027 0.681 0.540 0.929 0.643 CA 1.479 15 residues pruned to eliminate duplicates Z: 15 17.891 2.015 0.626 0.552 0.929 0.500 CB 1.494 15 residues pruned to eliminate duplicates Z: 20 15.238 1.889 0.661 0.450 0.895 0.632 CA 1.311 20 residues pruned to eliminate duplicates Z: 17 15.575 1.921 0.611 0.607 0.875 0.500 CA 1.299 17 residues pruned to eliminate duplicates Z: 42 27.985 1.949 0.696 0.557 0.878 0.683 CB 1.425 40 residues pruned to eliminate duplicates Z: 10 9.133 1.430 0.858 0.566 1.000 0.778 N 1.075 10 residues pruned to eliminate duplicates Z: 27 25.934 1.977 0.669 0.629 0.962 0.692 CB 1.420 25 residues pruned to eliminate duplicates Z: 10 4.767 1.568 0.353 0.225 0.889 0.333 CA 1.162 10 residues pruned to eliminate duplicates Z: 29 23.493 1.938 0.688 0.583 0.857 0.643 CB 1.462 29 residues pruned to eliminate duplicates Z: 29 23.435 1.910 0.565 0.593 0.929 0.714 CA 1.460 29 residues pruned to eliminate duplicates Z: 73 38.184 2.018 0.683 0.583 0.917 0.625 CB 1.335 75 residues pruned to eliminate duplicates Z: 14 17.257 1.930 0.347 0.846 1.000 0.769 CB 1.368 14 residues pruned to eliminate duplicates Z: 26 22.422 1.938 0.584 0.602 0.920 0.640 CA 1.441 26 residues pruned to eliminate duplicates Z: 26 18.913 1.913 0.531 0.587 0.920 0.600 CB 1.292 26 residues pruned to eliminate duplicates Z: 24 24.920 2.009 0.627 0.684 1.000 0.783 CB 1.343 24 residues pruned to eliminate duplicates Z: 25 21.943 1.948 0.569 0.646 0.958 0.792 CB 1.335 25 residues pruned to eliminate duplicates Z: 27 25.453 1.988 0.640 0.589 0.962 0.769 CA 1.463 27 residues pruned to eliminate duplicates Z: 26 23.403 1.949 0.703 0.576 0.960 0.640 CA 1.365 26 residues pruned to eliminate duplicates Z: 27 23.236 1.982 0.526 0.585 0.962 0.731 CA 1.444 27 residues pruned to eliminate duplicates Z: 27 23.251 1.981 0.511 0.623 0.962 0.731 CA 1.410 25 residues pruned to eliminate duplicates Z: 17 15.851 1.757 0.483 0.853 0.938 0.875 CA 1.199 19 residues pruned to eliminate duplicates Z: 17 22.982 1.865 0.782 0.838 0.938 0.812 CB 1.378 15 residues pruned to eliminate duplicates Z: 15 18.679 1.916 0.575 0.790 0.929 0.714 CB 1.381 15 residues pruned to eliminate duplicates Z: 37 20.548 1.893 0.609 0.486 0.944 0.611 CB 1.207 27 residues pruned to eliminate duplicates Z: 17 24.851 1.903 1.039 0.722 1.000 0.812 CB 1.311 17 residues pruned to eliminate duplicates Z: 32 25.546 1.910 0.858 0.542 0.935 0.677 CA 1.326 34 residues pruned to eliminate duplicates Z: 6 4.802 1.430 0.846 0.612 1.000 1.000 CB 0.731 4 residues pruned to eliminate duplicates 293 residues left after pruning, divided into chains as follows: A: 18 B: 10 C: 14 D: 9 E: 6 F: 88 G: 10 H: 18 I: 114 J: 6 CC for partial structure against native data = 27.62 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.479, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.557, Connect. = 0.758 for dens.mod. cycle 2 = 0.300, Contrast = 0.632, Connect. = 0.781 for dens.mod. cycle 3 = 0.300, Contrast = 0.635, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.640, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.641, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.643, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.643, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.643, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.643, Connect. = 0.792 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.07 - 3.99 - 3.48 - 3.15 - 2.92 - 2.75 - 2.61 - 2.49 - 2.39 - 2.30 0.634 0.719 0.720 0.701 0.659 0.664 0.643 0.606 0.546 0.538 0.741 0.849 0.863 0.852 0.821 0.824 0.807 0.757 0.680 0.658 N 2688 2682 2681 2731 2684 2603 2676 2802 2761 2408 Estimated mean FOM = 0.644 Pseudo-free CC = 66.28 % Best trace (cycle 1 with CC 38.10%) was saved as ./2gb5-2.3-parrot-hancs/2gb5-2.3-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.9 - Setup, data input and phasing 4.5 - FFTs and peak-searches 21.0 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 569.7 - Tripeptide search 4466.4 - Chain tracing 0.0 - NCS analysis 17.0 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:57:37 Total time: 5080.01 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 85.09 Used memory is bytes: 17950184