null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:56:23 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: ./1vlm-2.2-parrot-hancs/1vlm-2.2-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vlm-2.2-parrot-hancs/1vlm-2.2-parrot-hancs.ins Phases from ./1vlm-2.2-parrot-hancs/1vlm-2.2-parrot-hancs.phi Native data from ./1vlm-2.2-parrot-hancs/1vlm-2.2-parrot-hancs.hkl Listing output to ./1vlm-2.2-parrot-hancs/1vlm-2.2-parrot-hancs.lst Phases output to ./1vlm-2.2-parrot-hancs/1vlm-2.2-parrot-hancs.phs Poly-Ala trace output to ./1vlm-2.2-parrot-hancs/1vlm-2.2-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 22604 Reflections read from file ./1vlm-2.2-parrot-hancs/1vlm-2.2-parrot-hancs.phi 22604 Reflections read from file ./1vlm-2.2-parrot-hancs/1vlm-2.2-parrot-hancs.hkl 22604 Unique data, highest resolution = 2.200 Angstroms Anisotropic scaling: intensities multiplied by -0.000318h^2 -0.000091k^2 +0.000297l^2 +0.000000kl +0.000000hl +0.000000hk 61 Reflections with d > 2.400 and 0 in range 2.400 > d > 2.200 added Density sharpening factor set to 0.45 Fourier grid = 128 x 128 x 61 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|> = 0.712 = 0.300, Contrast = 0.310, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.374, Connect. = 0.698 for dens.mod. cycle 2 = 0.300, Contrast = 0.451, Connect. = 0.723 for dens.mod. cycle 3 = 0.300, Contrast = 0.478, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.496, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.508, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.519, Connect. = 0.748 for dens.mod. cycle 7 = 0.300, Contrast = 0.527, Connect. = 0.751 for dens.mod. cycle 8 = 0.300, Contrast = 0.534, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.539, Connect. = 0.755 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1601 peaks > 0.5 sigma used to seed fragment search Space for about 479 unique residues taking solvent into account 408 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 36.516 2.123 1.059 0.913 1.000 0.643 CA 1.580 B: 27 41.900 2.009 1.037 0.848 0.962 0.692 CB 1.549 15 residues pruned to eliminate duplicates C: 11 16.002 1.953 1.288 0.558 1.000 0.800 CB 1.070 D: 15 29.402 2.083 0.718 0.903 1.000 0.786 CA 1.565 15 residues pruned to eliminate duplicates E: 17 11.196 1.716 0.968 0.392 0.875 0.562 CB 1.062 13 residues pruned to eliminate duplicates F: 15 36.009 2.104 1.003 0.915 1.000 0.571 CA 1.614 15 residues pruned to eliminate duplicates G: 13 12.860 1.874 1.149 0.421 0.917 0.750 CB 1.091 17 residues pruned to eliminate duplicates H: 28 43.231 2.001 0.897 0.843 1.000 0.815 CA 1.632 27 residues pruned to eliminate duplicates I: 10 12.067 1.951 1.093 0.588 1.000 0.778 CB 0.905 10 residues pruned to eliminate duplicates J: 12 26.084 1.822 0.928 0.886 1.000 0.818 CA 1.615 12 residues pruned to eliminate duplicates K: 35 38.861 1.982 0.640 0.826 0.971 0.765 CA 1.594 35 residues pruned to eliminate duplicates L: 27 35.563 1.972 0.747 0.857 0.962 0.692 CA 1.551 28 residues pruned to eliminate duplicates M: 9 10.871 1.835 0.922 0.657 0.750 0.750 CB 1.256 N: 13 12.457 1.813 0.725 0.423 0.833 0.417 CA 1.494 O: 44 22.841 1.870 0.722 0.530 0.907 0.581 CB 1.158 14 residues pruned to eliminate duplicates P: 15 21.476 2.038 0.460 0.864 1.000 0.929 CA 1.415 15 residues pruned to eliminate duplicates Q: 20 23.945 1.892 0.777 0.768 0.895 0.737 CA 1.440 20 residues pruned to eliminate duplicates R: 13 22.466 1.874 1.083 0.797 1.000 0.500 CA 1.281 12 residues pruned to eliminate duplicates S: 35 34.985 1.953 0.581 0.836 0.941 0.824 CA 1.546 28 residues pruned to eliminate duplicates T: 12 17.895 1.904 0.506 0.919 1.000 0.909 CB 1.326 U: 7 6.785 1.753 0.934 0.392 0.667 0.500 N 1.373 V: 35 45.866 1.983 0.885 0.800 1.000 0.706 CB 1.619 35 residues pruned to eliminate duplicates W: 12 17.970 1.986 0.545 0.844 0.909 0.727 CB 1.446 X: 19 9.970 1.827 0.775 0.383 0.778 0.556 CB 1.056 15 residues pruned to eliminate duplicates Y: 11 9.652 1.970 0.550 0.415 0.900 0.600 CB 1.214 Z: 7 6.746 1.767 0.383 0.687 0.833 0.833 CB 1.139 Z: 12 20.021 1.873 1.093 0.874 1.000 0.818 CB 1.121 12 residues pruned to eliminate duplicates Z: 26 13.597 1.797 0.577 0.373 0.880 0.640 CB 1.249 17 residues pruned to eliminate duplicates Z: 14 14.819 1.835 0.471 0.922 1.000 0.846 CB 1.071 14 residues pruned to eliminate duplicates Z: 14 12.326 1.808 0.339 0.862 0.923 0.923 CB 1.124 14 residues pruned to eliminate duplicates Z: 34 38.515 1.996 0.719 0.844 0.970 0.758 CB 1.499 34 residues pruned to eliminate duplicates Z: 9 12.108 1.768 0.862 0.727 0.875 0.625 CB 1.211 Z: 8 5.887 1.825 1.059 0.239 1.000 0.714 CB 0.801 8 residues pruned to eliminate duplicates Z: 7 5.772 1.540 0.409 0.601 0.833 0.500 O 1.184 Z: 13 17.658 1.847 0.719 0.843 0.917 0.583 CB 1.305 13 residues pruned to eliminate duplicates Z: 15 30.621 2.094 0.806 0.871 1.000 0.857 CA 1.579 15 residues pruned to eliminate duplicates Z: 8 3.674 1.616 0.488 0.266 0.714 0.286 CB 1.055 Z: 34 41.483 1.992 0.876 0.847 0.939 0.758 CB 1.527 34 residues pruned to eliminate duplicates Z: 27 18.974 1.829 0.701 0.383 0.962 0.462 CB 1.409 8 residues pruned to eliminate duplicates Z: 25 21.700 1.747 0.686 0.803 0.958 0.750 CB 1.205 12 residues pruned to eliminate duplicates Z: 13 18.147 1.832 0.593 0.843 1.000 0.917 CA 1.336 13 residues pruned to eliminate duplicates Z: 37 33.597 1.867 0.598 0.804 1.000 0.694 CA 1.439 37 residues pruned to eliminate duplicates Z: 48 22.808 1.883 0.577 0.476 0.872 0.511 CB 1.316 48 residues pruned to eliminate duplicates Z: 14 12.425 1.871 1.159 0.490 0.923 0.615 CB 0.934 14 residues pruned to eliminate duplicates Z: 9 12.333 1.753 0.757 0.660 0.875 0.500 CB 1.395 10 residues pruned to eliminate duplicates Z: 16 5.294 1.772 0.258 0.339 0.800 0.333 CB 0.913 16 residues pruned to eliminate duplicates Z: 64 21.405 1.814 0.509 0.437 0.873 0.556 CB 1.204 44 residues pruned to eliminate duplicates Z: 55 37.597 1.955 0.800 0.645 0.907 0.500 CB 1.399 60 residues pruned to eliminate duplicates Z: 6 7.845 1.690 0.328 0.739 1.000 0.600 CB 1.262 Z: 13 13.719 1.791 0.845 0.908 0.917 0.750 CB 0.928 13 residues pruned to eliminate duplicates Z: 42 42.925 1.954 0.824 0.748 0.976 0.610 CB 1.544 41 residues pruned to eliminate duplicates Z: 9 11.303 1.698 0.390 0.807 0.875 0.625 CA 1.482 9 residues pruned to eliminate duplicates Z: 16 18.087 1.807 0.574 0.778 0.933 0.600 CB 1.376 16 residues pruned to eliminate duplicates Z: 10 9.480 1.723 0.442 0.846 0.778 0.667 CB 1.216 10 residues pruned to eliminate duplicates Z: 7 4.642 1.649 0.259 0.720 1.000 0.500 CB 0.748 7 residues pruned to eliminate duplicates Z: 12 11.462 1.898 0.608 0.472 0.818 0.636 CB 1.424 12 residues pruned to eliminate duplicates Z: 11 17.219 1.791 1.162 0.654 1.000 0.800 CB 1.219 11 residues pruned to eliminate duplicates Z: 34 38.412 1.987 0.666 0.846 0.970 0.788 CA 1.548 34 residues pruned to eliminate duplicates Z: 6 5.280 1.735 0.056 0.689 0.800 0.800 C 1.355 Z: 13 14.364 1.828 0.645 0.849 0.833 0.750 CB 1.227 13 residues pruned to eliminate duplicates Z: 14 16.737 1.871 0.808 0.825 0.846 0.538 CB 1.224 14 residues pruned to eliminate duplicates Z: 14 23.701 1.851 0.847 0.796 0.923 0.692 CA 1.608 14 residues pruned to eliminate duplicates Z: 6 5.910 1.644 0.560 0.440 1.000 0.600 N 1.097 Z: 8 9.729 1.695 0.887 0.762 1.000 0.857 CB 0.911 8 residues pruned to eliminate duplicates Z: 11 14.073 1.784 0.558 0.891 0.900 0.900 CA 1.278 11 residues pruned to eliminate duplicates Z: 8 9.031 1.655 0.244 0.727 1.000 0.857 CB 1.352 7 residues pruned to eliminate duplicates Z: 24 15.388 1.864 0.588 0.547 0.913 0.609 CB 1.134 26 residues pruned to eliminate duplicates Z: 6 4.536 1.272 0.224 0.692 1.000 0.800 O 1.093 5 residues pruned to eliminate duplicates Z: 12 32.142 2.043 1.232 0.912 0.909 0.273 CB 1.656 12 residues pruned to eliminate duplicates Z: 8 3.978 1.504 0.096 0.907 1.000 1.000 CB 0.648 Z: 7 5.482 1.632 0.591 0.527 1.000 0.833 CB 0.839 6 residues pruned to eliminate duplicates Z: 18 9.843 1.928 0.330 0.353 0.941 0.588 CB 1.159 18 residues pruned to eliminate duplicates Z: 13 7.109 1.817 0.152 0.435 1.000 0.583 CB 1.049 13 residues pruned to eliminate duplicates Z: 9 2.337 1.419 0.005 0.302 1.000 0.875 CB 0.723 Z: 6 2.496 1.552 0.520 0.547 0.600 0.600 CB 0.753 Z: 13 8.686 1.791 0.155 0.587 0.917 0.833 CA 1.217 13 residues pruned to eliminate duplicates Z: 8 9.186 1.609 0.686 0.891 1.000 1.000 CB 0.920 Z: 7 7.339 1.597 0.429 0.647 1.000 0.667 N 1.144 8 residues pruned to eliminate duplicates Z: 7 3.676 1.499 0.336 0.385 0.833 0.667 C 1.016 Z: 7 8.041 1.847 0.530 0.512 0.833 0.500 CA 1.378 7 residues pruned to eliminate duplicates Z: 6 6.474 1.617 0.209 0.874 1.000 1.000 CB 1.078 Z: 34 33.028 1.943 0.697 0.847 0.909 0.758 CB 1.424 34 residues pruned to eliminate duplicates Z: 10 3.358 1.480 0.639 0.207 0.667 0.333 CB 0.980 7 residues pruned to eliminate duplicates Z: 14 16.592 1.724 0.971 0.762 0.846 0.308 CA 1.269 14 residues pruned to eliminate duplicates Z: 27 39.026 2.018 0.895 0.829 0.962 0.692 CA 1.566 27 residues pruned to eliminate duplicates Z: 16 18.379 1.822 0.682 0.811 0.933 0.667 CB 1.267 16 residues pruned to eliminate duplicates Z: 19 10.213 1.728 0.390 0.381 0.889 0.556 CB 1.280 19 residues pruned to eliminate duplicates Z: 10 6.494 1.830 0.287 0.584 0.778 0.556 CB 1.089 10 residues pruned to eliminate duplicates Z: 15 18.992 1.761 0.830 0.876 1.000 0.786 CB 1.144 15 residues pruned to eliminate duplicates Z: 10 6.947 1.598 0.260 0.467 1.000 0.667 CB 1.188 10 residues pruned to eliminate duplicates Z: 25 13.671 1.644 0.238 0.799 0.917 0.708 CB 1.151 25 residues pruned to eliminate duplicates Z: 8 10.832 1.574 0.782 0.795 1.000 0.571 CA 1.128 8 residues pruned to eliminate duplicates Z: 7 6.943 1.593 0.454 0.658 0.833 0.667 N 1.268 7 residues pruned to eliminate duplicates Z: 6 4.494 1.286 0.388 0.785 1.000 0.600 N 0.876 6 residues pruned to eliminate duplicates Z: 7 2.471 1.572 -0.015 0.593 0.667 0.500 CB 0.894 Z: 14 14.351 1.798 0.242 0.936 1.000 0.923 CA 1.241 14 residues pruned to eliminate duplicates Z: 14 20.855 1.804 0.869 0.868 0.923 0.538 CB 1.358 14 residues pruned to eliminate duplicates Z: 16 10.324 1.811 0.779 0.500 0.733 0.533 CB 1.128 16 residues pruned to eliminate duplicates Z: 6 12.137 1.886 1.164 0.652 1.000 0.800 CB 1.154 Z: 25 12.844 1.723 0.426 0.464 0.875 0.500 CB 1.264 25 residues pruned to eliminate duplicates Z: 12 13.000 1.832 0.258 0.859 0.909 0.727 CB 1.377 12 residues pruned to eliminate duplicates Z: 12 11.659 1.956 0.503 0.417 1.000 0.455 CB 1.305 12 residues pruned to eliminate duplicates Z: 12 14.197 1.713 0.416 0.895 1.000 0.909 CB 1.266 12 residues pruned to eliminate duplicates Z: 10 10.289 1.709 0.472 0.798 0.889 0.778 CB 1.182 Z: 14 11.299 1.816 0.157 0.909 1.000 0.923 CB 1.059 14 residues pruned to eliminate duplicates Z: 23 14.770 1.664 0.793 0.660 0.864 0.591 CB 1.054 23 residues pruned to eliminate duplicates Z: 14 13.639 1.783 0.655 0.853 1.000 0.692 CB 0.947 14 residues pruned to eliminate duplicates Z: 54 26.995 1.884 0.676 0.440 0.943 0.679 CB 1.324 54 residues pruned to eliminate duplicates Z: 14 6.797 1.838 0.321 0.235 0.846 0.462 CB 1.248 14 residues pruned to eliminate duplicates Z: 10 3.675 1.754 0.456 0.355 0.556 0.444 CB 1.010 Z: 7 4.318 1.564 0.150 0.472 1.000 0.667 CB 1.008 Z: 9 10.518 1.668 0.892 0.619 0.875 0.625 CB 1.203 Z: 13 14.967 1.677 0.707 0.821 0.917 0.750 CA 1.247 13 residues pruned to eliminate duplicates Z: 9 8.152 1.525 0.999 0.448 0.875 0.625 CB 1.140 9 residues pruned to eliminate duplicates Z: 70 28.473 1.874 0.616 0.475 0.957 0.507 CB 1.213 68 residues pruned to eliminate duplicates Z: 33 17.411 1.844 0.586 0.492 0.844 0.438 CB 1.257 33 residues pruned to eliminate duplicates Z: 12 12.556 1.730 0.733 0.895 0.818 0.455 CA 1.107 12 residues pruned to eliminate duplicates Z: 11 15.148 1.760 0.871 0.855 0.900 0.500 CA 1.192 11 residues pruned to eliminate duplicates Z: 7 9.114 1.602 0.848 0.890 1.000 1.000 CB 0.904 7 residues pruned to eliminate duplicates Z: 13 16.393 1.814 0.834 0.905 0.917 0.750 CB 1.105 13 residues pruned to eliminate duplicates Z: 7 7.698 1.698 0.129 0.661 1.000 0.667 N 1.412 Z: 9 6.093 1.810 0.711 0.448 0.625 0.500 CB 1.173 9 residues pruned to eliminate duplicates Z: 24 18.053 1.906 0.517 0.601 0.957 0.696 CB 1.236 24 residues pruned to eliminate duplicates Z: 13 13.240 1.708 0.611 0.663 1.000 0.750 CA 1.195 12 residues pruned to eliminate duplicates Z: 11 14.282 1.700 0.728 0.806 1.000 0.800 CB 1.177 10 residues pruned to eliminate duplicates Z: 7 3.790 1.633 1.069 0.673 0.500 0.500 CB 0.781 Z: 27 35.018 1.989 0.678 0.861 0.962 0.885 CA 1.573 27 residues pruned to eliminate duplicates Z: 11 17.050 1.777 0.733 0.896 1.000 0.700 CB 1.255 11 residues pruned to eliminate duplicates 6 1.801 1.319 0.187 0.295 0.800 0.600 N 0.809 ? Z: 11 9.373 1.617 0.454 0.685 0.900 0.800 CA 1.182 11 residues pruned to eliminate duplicates Z: 28 34.909 1.981 0.744 0.841 0.963 0.815 CA 1.505 28 residues pruned to eliminate duplicates Z: 6 6.045 1.396 0.624 0.764 1.000 0.800 CA 0.944 6 residues pruned to eliminate duplicates Z: 7 2.368 1.323 0.405 0.250 0.833 0.333 CA 0.832 Z: 15 24.366 1.869 1.069 0.919 1.000 0.857 CB 1.187 17 residues pruned to eliminate duplicates Z: 7 10.364 1.764 0.467 0.739 1.000 0.667 CA 1.320 6 residues pruned to eliminate duplicates Z: 10 11.603 1.901 0.655 0.635 0.889 0.667 CB 1.218 10 residues pruned to eliminate duplicates Z: 14 13.131 1.811 0.449 0.922 1.000 0.846 CB 0.976 14 residues pruned to eliminate duplicates Z: 6 4.743 1.500 0.484 0.724 0.600 0.400 CB 1.297 5 residues pruned to eliminate duplicates Z: 7 4.138 1.439 0.829 0.568 0.667 0.667 N 0.901 Z: 19 27.987 1.900 0.806 0.881 0.944 0.722 CB 1.474 20 residues pruned to eliminate duplicates Z: 9 12.500 1.916 0.418 0.916 1.000 0.875 CB 1.149 9 residues pruned to eliminate duplicates Z: 13 13.328 1.734 0.823 0.570 1.000 0.667 CB 1.137 13 residues pruned to eliminate duplicates Z: 11 7.311 1.695 0.240 0.503 0.900 0.600 CB 1.218 Z: 6 2.380 1.345 0.541 0.297 0.800 0.800 CB 0.805 Z: 13 23.011 1.879 0.755 0.858 1.000 0.500 CB 1.483 13 residues pruned to eliminate duplicates Z: 13 4.601 1.403 0.510 0.376 0.750 0.417 CB 0.955 6 1.787 1.320 0.248 0.558 0.800 0.600 CB 0.572 ? Z: 10 4.293 1.672 0.404 0.585 0.889 0.667 CB 0.633 4 residues pruned to eliminate duplicates Z: 7 4.454 1.440 0.261 0.627 0.833 0.667 CA 1.066 Z: 10 6.586 1.526 0.564 0.888 1.000 0.889 CB 0.662 6 residues pruned to eliminate duplicates Z: 12 7.955 1.454 0.531 0.809 0.818 0.727 CB 1.006 9 residues pruned to eliminate duplicates Z: 11 8.380 1.460 0.390 0.842 1.000 0.600 CA 0.974 11 residues pruned to eliminate duplicates Z: 11 10.709 1.748 0.651 0.704 0.900 0.500 CB 1.083 10 residues pruned to eliminate duplicates Z: 9 4.054 1.355 0.756 0.691 1.000 0.625 CB 0.506 Z: 10 13.925 1.701 0.661 0.857 1.000 0.667 CB 1.210 9 residues pruned to eliminate duplicates Z: 9 14.231 1.814 0.811 0.651 1.000 0.500 CB 1.331 9 residues pruned to eliminate duplicates Z: 6 3.596 1.584 0.327 0.455 0.800 0.800 N 1.001 Z: 6 3.791 1.747 0.159 0.386 0.800 0.600 CB 1.182 Z: 9 12.726 1.778 0.745 0.857 1.000 0.375 CB 1.069 9 residues pruned to eliminate duplicates Z: 6 12.209 1.837 0.657 0.749 1.000 0.800 CA 1.435 6 residues pruned to eliminate duplicates Z: 7 4.523 1.441 0.488 0.539 1.000 0.667 CA 0.829 Z: 11 14.549 1.719 0.725 0.875 1.000 0.500 CA 1.129 11 residues pruned to eliminate duplicates 8 1.917 1.378 0.441 0.354 0.714 0.571 CB 0.598 ? Z: 9 14.302 1.877 0.249 0.885 1.000 0.625 CA 1.558 9 residues pruned to eliminate duplicates Z: 35 11.785 1.770 0.474 0.400 0.824 0.471 CB 1.045 35 residues pruned to eliminate duplicates Z: 6 3.616 1.263 0.494 0.397 1.000 0.400 CA 0.955 Z: 8 3.354 1.372 0.382 0.485 0.571 0.429 CB 1.188 Z: 22 16.009 1.834 0.630 0.643 0.905 0.571 CB 1.130 22 residues pruned to eliminate duplicates Z: 10 3.446 1.352 0.439 0.244 0.778 0.333 CB 1.020 Z: 8 4.504 1.564 0.327 0.365 0.857 0.571 CB 1.106 6 residues pruned to eliminate duplicates Z: 10 2.342 1.544 0.543 0.345 0.889 0.444 CB 0.436 16 residues pruned to eliminate duplicates Z: 6 3.840 1.446 0.341 0.747 1.000 0.400 CB 0.710 Z: 6 4.525 1.409 0.572 0.674 1.000 0.800 CB 0.778 Z: 8 3.875 1.396 1.160 0.364 0.571 0.429 O 0.984 Z: 13 8.895 1.688 0.705 0.399 0.833 0.583 CB 1.190 11 residues pruned to eliminate duplicates 6 1.989 1.383 0.143 0.423 0.600 0.600 CB 1.016 ? Z: 10 6.973 1.603 0.353 0.465 1.000 0.778 CB 1.110 8 residues pruned to eliminate duplicates Z: 66 25.456 1.837 0.679 0.431 0.892 0.508 CB 1.232 79 residues pruned to eliminate duplicates Z: 8 6.794 1.334 0.890 0.765 1.000 0.714 CA 0.805 8 residues pruned to eliminate duplicates Z: 7 3.421 1.594 0.084 0.334 0.833 0.333 CB 1.163 Z: 63 27.291 1.848 0.615 0.454 0.952 0.532 CB 1.280 63 residues pruned to eliminate duplicates Z: 10 9.574 1.695 0.695 0.628 0.889 0.778 CB 1.107 10 residues pruned to eliminate duplicates Z: 7 4.849 1.587 0.253 0.896 1.000 1.000 CB 0.714 7 residues pruned to eliminate duplicates Z: 16 8.025 1.653 0.691 0.606 0.800 0.533 CB 0.838 13 residues pruned to eliminate duplicates Z: 7 2.852 1.566 0.108 0.393 0.833 0.333 N 0.901 Z: 6 5.039 1.366 0.853 0.812 1.000 1.000 O 0.679 Z: 6 3.478 1.670 0.144 0.447 0.800 0.400 N 1.074 Z: 11 3.817 1.479 0.285 0.329 0.800 0.700 CA 0.957 Z: 6 4.217 1.509 0.317 0.790 1.000 0.600 CB 0.736 6 residues pruned to eliminate duplicates Z: 11 3.827 1.440 0.295 0.225 0.900 0.400 CB 0.995 Z: 9 3.211 1.319 0.592 0.261 0.750 0.375 CB 0.947 Z: 29 15.895 1.737 0.651 0.538 0.821 0.500 CB 1.229 62 residues pruned to eliminate duplicates 6 1.844 1.278 -0.016 0.502 0.800 0.600 CB 0.818 ? Z: 14 8.773 1.737 0.260 0.592 0.846 0.692 CB 1.203 24 residues pruned to eliminate duplicates Z: 20 4.219 1.516 0.583 0.167 0.737 0.263 CB 0.820 14 residues pruned to eliminate duplicates Z: 7 6.819 1.453 0.672 0.540 1.000 0.500 CB 1.102 6 1.593 1.341 0.328 0.294 0.600 0.400 CB 0.839 ? Z: 7 3.517 1.514 -0.063 0.469 1.000 0.833 CB 1.046 7 residues pruned to eliminate duplicates Z: 6 3.235 1.466 0.669 0.788 1.000 0.800 CB 0.459 Z: 7 3.087 1.235 0.595 0.377 0.833 0.333 O 0.876 Z: 10 17.649 1.891 0.844 0.631 1.000 0.778 CA 1.491 11 residues pruned to eliminate duplicates Z: 6 4.452 1.446 0.704 0.464 0.800 0.600 CA 1.048 Z: 26 18.036 1.689 0.713 0.826 0.880 0.680 CB 1.068 26 residues pruned to eliminate duplicates 288 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 24 D: 7 E: 6 F: 9 G: 6 H: 10 I: 12 J: 12 K: 37 L: 10 M: 82 N: 7 O: 11 P: 7 Q: 10 R: 23 CC for partial structure against native data = 35.76 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.438, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.513, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.599, Connect. = 0.754 for dens.mod. cycle 3 = 0.300, Contrast = 0.606, Connect. = 0.755 for dens.mod. cycle 4 = 0.300, Contrast = 0.615, Connect. = 0.758 for dens.mod. cycle 5 = 0.300, Contrast = 0.617, Connect. = 0.760 for dens.mod. cycle 6 = 0.300, Contrast = 0.620, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 0.621, Connect. = 0.763 for dens.mod. cycle 8 = 0.300, Contrast = 0.621, Connect. = 0.764 for dens.mod. cycle 9 = 0.300, Contrast = 0.621, Connect. = 0.765 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1546 peaks > 0.5 sigma used to seed fragment search Space for about 479 unique residues taking solvent into account 378 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 15.941 2.110 1.125 0.535 0.909 0.636 CB 1.139 B: 38 37.743 2.114 0.799 0.686 0.919 0.622 CA 1.497 12 residues pruned to eliminate duplicates C: 17 32.820 2.230 0.846 0.897 1.000 0.812 CA 1.427 19 residues pruned to eliminate duplicates D: 13 21.609 2.244 0.362 0.892 1.000 0.833 CA 1.467 E: 14 10.087 1.932 0.386 0.455 0.846 0.538 CA 1.292 F: 14 14.766 1.965 0.890 0.549 0.923 0.692 CB 1.139 G: 15 23.268 1.975 0.630 0.906 1.000 0.929 CA 1.375 13 residues pruned to eliminate duplicates H: 7 8.139 1.955 -0.025 0.791 1.000 0.833 N 1.351 I: 16 32.143 2.240 0.641 0.848 1.000 0.800 CA 1.674 16 residues pruned to eliminate duplicates J: 36 42.073 2.143 0.786 0.843 0.971 0.743 CA 1.424 37 residues pruned to eliminate duplicates K: 89 33.033 2.033 0.548 0.434 0.886 0.523 CB 1.351 14 residues pruned to eliminate duplicates L: 15 39.484 2.260 1.072 0.939 1.000 0.786 CA 1.566 15 residues pruned to eliminate duplicates M: 12 17.382 2.111 0.207 0.912 1.000 0.818 CA 1.456 12 residues pruned to eliminate duplicates N: 27 30.976 2.244 0.333 0.857 1.000 0.808 CA 1.496 27 residues pruned to eliminate duplicates O: 16 18.764 2.183 0.227 0.923 1.000 1.000 CA 1.272 16 residues pruned to eliminate duplicates P: 14 28.244 2.067 0.879 0.900 1.000 0.615 CB 1.440 15 residues pruned to eliminate duplicates Q: 14 20.556 2.091 0.426 0.912 0.923 0.846 CA 1.468 13 residues pruned to eliminate duplicates R: 28 46.704 2.234 0.908 0.834 1.000 0.704 CA 1.581 28 residues pruned to eliminate duplicates S: 14 20.633 2.064 0.413 0.897 1.000 0.923 CA 1.405 14 residues pruned to eliminate duplicates T: 14 19.969 2.031 0.618 0.914 1.000 0.615 CB 1.192 14 residues pruned to eliminate duplicates U: 75 39.538 2.120 0.556 0.486 0.919 0.581 CB 1.537 89 residues pruned to eliminate duplicates V: 34 38.174 2.145 0.658 0.844 0.970 0.788 CA 1.434 34 residues pruned to eliminate duplicates W: 15 17.744 1.928 0.314 0.895 1.000 0.857 CB 1.342 15 residues pruned to eliminate duplicates X: 36 43.570 2.158 0.759 0.801 1.000 0.686 CA 1.490 36 residues pruned to eliminate duplicates Y: 15 17.034 2.058 1.043 0.465 0.857 0.714 CB 1.309 15 residues pruned to eliminate duplicates Z: 14 23.058 2.065 0.572 0.939 1.000 0.769 CA 1.369 15 residues pruned to eliminate duplicates Z: 15 20.612 2.018 0.496 0.873 0.929 0.714 CA 1.432 14 residues pruned to eliminate duplicates Z: 13 13.269 2.018 0.878 0.431 0.750 0.500 CB 1.447 Z: 14 31.166 2.120 0.935 0.899 1.000 0.846 CA 1.506 14 residues pruned to eliminate duplicates Z: 14 28.948 2.077 0.982 0.883 1.000 0.769 CA 1.410 14 residues pruned to eliminate duplicates Z: 14 26.302 1.967 0.774 0.901 1.000 0.692 CA 1.492 15 residues pruned to eliminate duplicates Z: 8 15.996 2.078 0.721 0.661 1.000 0.714 CB 1.456 8 residues pruned to eliminate duplicates Z: 9 15.289 1.814 0.588 0.830 1.000 1.000 CB 1.411 10 residues pruned to eliminate duplicates Z: 26 20.008 1.822 0.246 0.854 0.960 0.840 CB 1.356 Z: 9 7.888 1.953 0.098 0.651 0.875 0.875 CB 1.292 6 residues pruned to eliminate duplicates Z: 9 13.349 1.806 0.838 0.717 0.875 0.875 N 1.335 9 residues pruned to eliminate duplicates Z: 6 4.460 1.767 -0.148 0.589 1.000 0.600 CB 1.217 Z: 73 38.878 2.083 0.587 0.495 0.917 0.583 CB 1.521 73 residues pruned to eliminate duplicates Z: 48 26.216 2.049 0.500 0.437 0.894 0.574 CA 1.486 45 residues pruned to eliminate duplicates Z: 24 19.592 2.069 0.469 0.546 0.913 0.739 CB 1.408 24 residues pruned to eliminate duplicates Z: 13 22.943 2.066 0.745 0.931 0.917 0.833 CA 1.401 13 residues pruned to eliminate duplicates Z: 12 21.457 1.907 0.720 0.835 1.000 0.636 CA 1.477 12 residues pruned to eliminate duplicates Z: 27 33.984 2.188 0.603 0.842 0.962 0.846 CA 1.472 27 residues pruned to eliminate duplicates Z: 29 36.875 2.141 0.639 0.806 0.964 0.714 CA 1.577 29 residues pruned to eliminate duplicates Z: 35 35.515 2.115 0.573 0.833 0.971 0.765 CA 1.415 35 residues pruned to eliminate duplicates Z: 14 20.198 2.036 0.460 0.837 1.000 0.846 CA 1.410 14 residues pruned to eliminate duplicates Z: 11 9.838 1.492 0.760 0.750 0.900 0.500 CB 1.053 11 residues pruned to eliminate duplicates Z: 12 13.898 2.012 1.226 0.479 0.909 0.636 CB 1.051 12 residues pruned to eliminate duplicates Z: 16 44.660 2.282 1.298 0.831 1.000 0.267 CA 1.652 16 residues pruned to eliminate duplicates Z: 7 13.999 2.110 0.983 0.708 0.833 0.667 CA 1.357 7 residues pruned to eliminate duplicates Z: 13 31.790 2.173 1.133 0.869 0.917 0.667 CA 1.577 13 residues pruned to eliminate duplicates Z: 15 17.305 1.962 0.487 0.892 1.000 0.643 CB 1.139 15 residues pruned to eliminate duplicates Z: 8 13.364 1.880 0.762 0.585 1.000 0.857 CB 1.405 Z: 93 39.461 2.026 0.560 0.499 0.924 0.609 CB 1.410 90 residues pruned to eliminate duplicates Z: 6 4.975 1.684 0.324 0.488 0.800 0.800 N 1.263 Z: 12 19.874 1.910 0.743 0.879 1.000 0.727 CA 1.305 12 residues pruned to eliminate duplicates Z: 8 17.675 2.112 0.982 0.665 0.857 0.714 CB 1.599 8 residues pruned to eliminate duplicates Z: 40 45.510 2.143 0.801 0.767 0.974 0.667 CA 1.530 37 residues pruned to eliminate duplicates Z: 15 19.168 2.025 0.319 0.906 1.000 0.929 CA 1.365 15 residues pruned to eliminate duplicates Z: 16 20.209 1.897 0.912 0.831 0.933 0.467 CB 1.158 16 residues pruned to eliminate duplicates Z: 11 5.712 1.660 0.392 0.290 0.900 0.400 CB 1.101 11 residues pruned to eliminate duplicates Z: 12 9.243 1.940 0.132 0.481 0.909 0.545 CB 1.422 Z: 13 34.475 2.124 1.093 0.920 1.000 0.667 CA 1.577 13 residues pruned to eliminate duplicates Z: 13 18.611 2.064 0.357 0.906 1.000 0.833 CB 1.364 13 residues pruned to eliminate duplicates Z: 17 7.935 1.654 0.244 0.465 0.875 0.438 CA 1.141 6 residues pruned to eliminate duplicates Z: 8 7.083 1.797 0.028 0.507 1.000 0.571 C 1.440 Z: 13 19.043 2.027 0.411 0.886 1.000 0.750 CB 1.387 13 residues pruned to eliminate duplicates Z: 10 7.954 1.811 0.188 0.485 0.889 0.556 CA 1.407 10 residues pruned to eliminate duplicates Z: 9 10.266 1.689 0.648 0.777 0.875 0.875 CB 1.166 Z: 12 4.892 1.691 0.339 0.362 0.636 0.455 N 1.187 Z: 15 20.389 1.977 0.472 0.876 1.000 0.714 CA 1.362 15 residues pruned to eliminate duplicates Z: 61 41.312 2.115 0.659 0.540 0.967 0.517 CB 1.512 61 residues pruned to eliminate duplicates Z: 13 21.146 2.125 0.358 0.936 1.000 0.667 CB 1.473 13 residues pruned to eliminate duplicates Z: 94 50.625 2.077 0.672 0.589 0.903 0.624 CB 1.536 123 residues pruned to eliminate duplicates Z: 7 8.168 1.815 0.167 0.641 1.000 0.667 CB 1.379 6 residues pruned to eliminate duplicates Z: 14 19.546 2.020 0.643 0.920 0.923 0.615 CB 1.246 14 residues pruned to eliminate duplicates Z: 12 18.219 1.939 0.564 0.885 1.000 0.818 CA 1.308 Z: 13 13.486 1.943 0.155 0.880 0.917 0.917 CB 1.371 13 residues pruned to eliminate duplicates Z: 9 8.076 1.548 0.145 0.887 1.000 0.750 CB 1.161 9 residues pruned to eliminate duplicates Z: 14 28.300 2.109 0.799 0.872 1.000 0.769 CA 1.507 14 residues pruned to eliminate duplicates Z: 20 22.888 2.089 0.402 0.840 0.947 0.684 CA 1.412 20 residues pruned to eliminate duplicates Z: 14 19.392 2.052 0.530 0.847 1.000 1.000 CA 1.272 14 residues pruned to eliminate duplicates Z: 14 23.109 2.054 0.701 0.848 0.923 0.692 CA 1.474 14 residues pruned to eliminate duplicates Z: 6 5.240 1.755 0.722 0.299 1.000 0.600 CB 0.970 5 residues pruned to eliminate duplicates Z: 13 28.653 2.106 1.013 0.895 0.917 0.750 CB 1.526 13 residues pruned to eliminate duplicates Z: 8 3.812 1.950 -0.096 0.323 0.714 0.429 CB 1.390 8 residues pruned to eliminate duplicates Z: 59 28.771 2.049 0.610 0.396 0.897 0.586 CB 1.425 53 residues pruned to eliminate duplicates Z: 13 8.210 1.884 0.343 0.330 0.750 0.500 CA 1.505 13 residues pruned to eliminate duplicates Z: 32 28.226 2.029 0.939 0.573 0.871 0.613 CB 1.379 36 residues pruned to eliminate duplicates Z: 35 40.658 2.206 0.768 0.802 0.912 0.588 CA 1.506 35 residues pruned to eliminate duplicates Z: 9 9.669 1.630 0.917 0.614 0.875 0.625 CB 1.122 Z: 50 31.783 2.070 0.598 0.494 0.939 0.510 CB 1.471 50 residues pruned to eliminate duplicates Z: 7 12.275 1.805 0.505 0.817 1.000 0.833 CB 1.402 Z: 10 9.389 1.998 1.047 0.376 0.889 0.667 CB 0.982 Z: 37 34.816 2.077 0.672 0.822 0.917 0.778 CA 1.380 37 residues pruned to eliminate duplicates Z: 81 41.825 2.100 0.605 0.502 0.925 0.588 CB 1.497 81 residues pruned to eliminate duplicates Z: 10 5.016 1.738 0.815 0.298 0.778 0.444 CB 0.854 10 residues pruned to eliminate duplicates Z: 10 4.754 1.550 0.415 0.491 0.778 0.667 CB 0.937 Z: 19 15.798 1.817 0.974 0.398 0.833 0.611 CB 1.387 15 residues pruned to eliminate duplicates Z: 11 9.203 1.752 0.591 0.599 0.900 0.600 CB 1.056 Z: 9 14.845 1.870 0.696 0.754 1.000 0.500 CB 1.319 Z: 9 7.139 1.860 0.350 0.623 0.750 0.500 CB 1.193 Z: 26 20.642 1.805 0.457 0.808 0.920 0.720 CB 1.304 26 residues pruned to eliminate duplicates Z: 19 18.730 1.911 0.811 0.540 0.889 0.611 CB 1.380 12 residues pruned to eliminate duplicates Z: 15 6.904 1.705 0.342 0.264 0.786 0.214 N 1.344 Z: 71 32.095 2.062 0.414 0.468 0.914 0.629 CB 1.487 71 residues pruned to eliminate duplicates Z: 11 24.134 1.955 0.912 0.861 1.000 0.600 CA 1.500 15 residues pruned to eliminate duplicates Z: 12 13.328 1.986 0.993 0.519 0.727 0.727 CB 1.369 12 residues pruned to eliminate duplicates Z: 14 5.166 1.592 0.401 0.390 0.846 0.385 CB 0.853 10 residues pruned to eliminate duplicates Z: 9 18.382 1.954 1.009 0.713 0.875 0.625 CB 1.560 9 residues pruned to eliminate duplicates Z: 11 9.246 1.614 0.357 0.804 0.900 0.700 CB 1.138 Z: 8 5.008 1.579 0.368 0.558 0.714 0.714 CA 1.159 Z: 17 8.110 1.844 0.455 0.327 0.812 0.500 CB 1.125 25 residues pruned to eliminate duplicates Z: 15 21.575 1.984 0.522 0.889 1.000 0.786 CB 1.374 15 residues pruned to eliminate duplicates Z: 12 18.749 1.963 0.583 0.900 1.000 0.727 CA 1.300 12 residues pruned to eliminate duplicates Z: 9 6.515 1.746 0.680 0.533 0.875 0.625 CB 0.868 9 residues pruned to eliminate duplicates Z: 35 34.370 2.145 0.583 0.809 0.912 0.765 CA 1.455 35 residues pruned to eliminate duplicates Z: 14 22.581 2.056 0.841 0.890 0.923 0.692 CB 1.290 14 residues pruned to eliminate duplicates Z: 9 8.688 1.962 0.378 0.588 0.875 0.750 CB 1.194 Z: 25 22.363 1.883 0.459 0.855 0.958 0.792 CB 1.280 26 residues pruned to eliminate duplicates Z: 25 18.207 1.789 0.390 0.794 0.958 0.667 CB 1.206 25 residues pruned to eliminate duplicates Z: 13 12.613 1.992 0.532 0.826 0.750 0.333 CB 1.200 13 residues pruned to eliminate duplicates Z: 70 26.667 1.992 0.554 0.383 0.870 0.594 CB 1.351 80 residues pruned to eliminate duplicates Z: 9 7.882 1.873 0.445 0.456 0.750 0.500 CA 1.436 Z: 6 6.063 1.671 0.461 0.803 0.800 0.600 N 1.065 Z: 6 3.977 1.694 0.119 0.507 0.800 0.600 N 1.164 6 residues pruned to eliminate duplicates Z: 14 33.661 2.096 1.140 0.921 1.000 0.538 CA 1.465 14 residues pruned to eliminate duplicates Z: 30 27.766 2.029 0.609 0.709 0.862 0.586 CB 1.515 30 residues pruned to eliminate duplicates Z: 9 7.629 1.438 0.329 0.759 1.000 0.625 CA 1.121 9 residues pruned to eliminate duplicates Z: 8 4.994 1.302 0.330 0.725 0.857 0.571 N 1.037 Z: 16 19.000 1.879 0.496 0.870 1.000 0.733 CB 1.274 16 residues pruned to eliminate duplicates Z: 10 7.983 1.913 0.452 0.476 0.889 0.556 CB 1.104 9 residues pruned to eliminate duplicates Z: 25 23.875 1.859 0.610 0.848 0.958 0.625 CB 1.260 25 residues pruned to eliminate duplicates Z: 14 7.083 1.769 0.472 0.418 0.769 0.462 CB 1.068 14 residues pruned to eliminate duplicates Z: 70 36.736 2.100 0.562 0.471 0.899 0.609 CB 1.546 70 residues pruned to eliminate duplicates Z: 9 5.373 1.568 -0.059 0.867 1.000 0.875 CB 0.942 Z: 6 7.306 1.884 0.611 0.467 0.800 0.800 CA 1.392 6 residues pruned to eliminate duplicates Z: 58 40.625 2.108 0.696 0.519 0.982 0.667 CB 1.504 58 residues pruned to eliminate duplicates Z: 6 5.966 1.651 0.293 0.724 0.800 0.800 CB 1.276 6 residues pruned to eliminate duplicates Z: 7 6.367 1.690 0.768 0.620 0.667 0.333 N 1.165 7 residues pruned to eliminate duplicates Z: 14 23.869 2.042 0.543 0.909 1.000 0.846 CB 1.492 14 residues pruned to eliminate duplicates Z: 12 12.385 1.591 0.559 0.867 0.909 0.818 CA 1.212 11 residues pruned to eliminate duplicates 8 1.381 1.527 -0.025 0.480 0.714 0.714 CB 0.501 ? Z: 6 6.840 1.770 0.445 0.796 1.000 0.800 CB 0.922 6 residues pruned to eliminate duplicates Z: 12 12.602 1.715 0.622 0.794 1.000 0.818 CB 1.056 9 residues pruned to eliminate duplicates Z: 6 6.391 1.864 0.188 0.624 0.800 0.400 CB 1.435 6 residues pruned to eliminate duplicates Z: 10 4.828 1.724 0.543 0.248 0.667 0.444 CB 1.213 8 residues pruned to eliminate duplicates Z: 16 12.389 1.906 0.461 0.407 0.867 0.400 CB 1.461 12 residues pruned to eliminate duplicates Z: 8 4.986 1.641 0.249 0.468 0.714 0.571 CB 1.330 Z: 6 5.380 1.544 0.511 0.791 0.800 0.600 CB 0.999 6 residues pruned to eliminate duplicates Z: 12 15.337 1.877 0.645 0.898 0.909 0.909 CA 1.179 12 residues pruned to eliminate duplicates Z: 12 26.145 2.154 0.735 0.890 1.000 0.818 CA 1.517 12 residues pruned to eliminate duplicates Z: 11 5.079 1.734 0.467 0.196 0.700 0.500 CB 1.298 12 residues pruned to eliminate duplicates Z: 8 4.152 1.561 0.075 0.810 1.000 1.000 CB 0.714 8 residues pruned to eliminate duplicates Z: 7 7.976 1.682 0.614 0.791 0.833 0.500 CA 1.115 7 residues pruned to eliminate duplicates Z: 12 14.977 2.079 0.795 0.474 0.909 0.636 CB 1.367 14 residues pruned to eliminate duplicates Z: 6 7.511 1.952 0.020 0.802 1.000 0.800 CA 1.296 6 residues pruned to eliminate duplicates Z: 7 3.344 1.516 -0.320 0.877 1.000 1.000 CB 0.962 7 residues pruned to eliminate duplicates Z: 29 18.718 2.043 0.513 0.428 0.893 0.607 CB 1.382 29 residues pruned to eliminate duplicates Z: 6 7.258 1.626 0.407 0.828 1.000 0.800 CA 1.068 Z: 14 5.697 1.700 0.161 0.411 0.846 0.462 CB 1.038 Z: 6 3.499 1.444 0.128 0.658 1.000 0.800 CB 0.830 Z: 9 5.695 1.625 0.157 0.592 0.875 0.750 CB 1.121 9 residues pruned to eliminate duplicates Z: 39 44.327 2.140 0.840 0.774 0.947 0.711 CA 1.513 39 residues pruned to eliminate duplicates Z: 9 10.092 1.626 0.623 0.830 1.000 0.750 CB 1.017 9 residues pruned to eliminate duplicates Z: 12 6.459 1.709 -0.124 0.472 1.000 0.636 CB 1.338 11 residues pruned to eliminate duplicates Z: 14 11.296 1.950 0.767 0.417 0.846 0.615 CB 1.172 12 residues pruned to eliminate duplicates Z: 12 6.241 1.693 0.586 0.436 0.636 0.364 CB 1.177 12 residues pruned to eliminate duplicates Z: 15 8.093 1.981 0.413 0.227 0.857 0.714 CB 1.240 15 residues pruned to eliminate duplicates Z: 21 29.936 2.054 0.827 0.808 0.950 0.650 CA 1.435 21 residues pruned to eliminate duplicates Z: 7 7.285 1.693 0.569 0.544 0.833 0.667 CA 1.287 7 residues pruned to eliminate duplicates Z: 71 38.446 2.063 0.641 0.502 0.929 0.600 CB 1.459 86 residues pruned to eliminate duplicates Z: 12 12.275 1.604 0.535 0.890 0.909 0.818 CB 1.189 11 residues pruned to eliminate duplicates Z: 80 42.086 2.098 0.602 0.505 0.949 0.633 CB 1.477 96 residues pruned to eliminate duplicates Z: 14 30.775 2.026 1.060 0.910 1.000 0.692 CA 1.450 14 residues pruned to eliminate duplicates Z: 6 3.426 1.639 0.366 0.611 0.800 0.800 CB 0.770 6 residues pruned to eliminate duplicates Z: 12 5.376 1.663 0.642 0.316 0.727 0.545 CB 1.000 12 residues pruned to eliminate duplicates Z: 11 5.919 1.629 0.343 0.908 1.000 1.000 CB 0.608 8 residues pruned to eliminate duplicates Z: 24 17.485 1.838 0.212 0.848 0.957 0.826 CB 1.270 24 residues pruned to eliminate duplicates Z: 8 8.906 1.683 0.521 0.666 0.857 0.857 N 1.315 8 residues pruned to eliminate duplicates Z: 29 16.609 1.968 0.786 0.449 0.821 0.429 CB 1.146 29 residues pruned to eliminate duplicates Z: 8 8.910 1.950 0.862 0.540 0.857 0.571 CB 1.040 8 residues pruned to eliminate duplicates Z: 7 4.115 1.837 -0.216 0.442 0.833 0.833 N 1.487 7 residues pruned to eliminate duplicates Z: 8 7.486 1.593 0.592 0.875 1.000 1.000 CB 0.811 7 residues pruned to eliminate duplicates Z: 6 2.459 1.765 -0.335 0.585 0.800 0.800 CB 1.079 Z: 35 44.640 2.182 0.765 0.805 1.000 0.706 CA 1.524 35 residues pruned to eliminate duplicates Z: 7 4.250 1.385 0.901 0.524 0.833 0.333 CB 0.772 Z: 47 25.740 2.056 0.615 0.495 0.913 0.565 CB 1.258 65 residues pruned to eliminate duplicates Z: 60 29.448 2.045 0.536 0.433 0.881 0.593 CB 1.484 60 residues pruned to eliminate duplicates Z: 12 14.834 1.796 0.780 0.724 0.818 0.636 CB 1.398 Z: 13 16.100 1.802 0.800 0.806 0.917 0.667 CA 1.197 12 residues pruned to eliminate duplicates Z: 25 22.730 1.838 0.678 0.861 0.917 0.667 CB 1.206 25 residues pruned to eliminate duplicates Z: 8 2.837 1.519 0.077 0.209 1.000 0.571 CB 0.924 Z: 6 3.688 1.369 0.886 0.708 1.000 0.800 CB 0.529 Z: 40 14.688 1.924 0.395 0.397 0.821 0.564 CB 1.191 59 residues pruned to eliminate duplicates Z: 39 42.653 2.133 0.778 0.771 0.947 0.658 CA 1.515 39 residues pruned to eliminate duplicates Z: 9 6.482 1.713 0.357 0.546 1.000 0.625 CB 0.942 9 residues pruned to eliminate duplicates Z: 16 21.353 1.910 0.640 0.899 0.933 0.533 CB 1.347 16 residues pruned to eliminate duplicates Z: 7 5.210 1.336 0.914 0.781 0.833 0.833 CA 0.779 Z: 12 11.259 1.723 0.343 0.768 1.000 0.636 CB 1.157 12 residues pruned to eliminate duplicates Z: 6 5.458 1.516 0.176 0.752 1.000 0.400 CB 1.093 6 residues pruned to eliminate duplicates Z: 11 14.758 2.007 0.332 0.903 1.000 0.800 CB 1.244 11 residues pruned to eliminate duplicates Z: 7 4.882 1.609 0.400 0.466 0.833 0.500 CB 1.099 5 residues pruned to eliminate duplicates Z: 16 12.885 1.938 0.600 0.465 0.933 0.600 CB 1.191 Z: 35 34.243 2.079 0.664 0.693 0.912 0.647 CB 1.560 35 residues pruned to eliminate duplicates Z: 8 3.474 1.515 0.240 0.356 0.857 0.571 CB 0.953 Z: 11 11.426 1.593 0.428 0.893 1.000 0.800 CB 1.141 11 residues pruned to eliminate duplicates Z: 9 4.304 1.563 0.077 0.413 0.750 0.500 CB 1.320 9 residues pruned to eliminate duplicates Z: 36 23.818 1.985 0.603 0.545 0.857 0.514 CB 1.412 36 residues pruned to eliminate duplicates Z: 29 25.229 2.052 0.860 0.527 0.893 0.607 CB 1.362 28 residues pruned to eliminate duplicates Z: 35 45.939 2.222 0.754 0.832 1.000 0.824 CA 1.517 35 residues pruned to eliminate duplicates Z: 48 36.573 2.122 0.703 0.581 0.894 0.574 CB 1.528 48 residues pruned to eliminate duplicates Z: 11 9.566 1.678 0.696 0.779 0.900 0.700 CB 0.923 11 residues pruned to eliminate duplicates Z: 43 31.495 2.057 0.637 0.532 0.929 0.548 CA 1.506 43 residues pruned to eliminate duplicates Z: 7 5.721 1.668 0.123 0.882 0.833 0.833 CA 1.083 7 residues pruned to eliminate duplicates Z: 6 6.802 1.838 0.605 0.762 1.000 0.800 CB 0.817 Z: 7 5.375 1.565 0.739 0.568 1.000 0.833 CA 0.755 8 residues pruned to eliminate duplicates Z: 10 28.837 2.267 1.041 0.851 1.000 0.556 CA 1.538 10 residues pruned to eliminate duplicates Z: 8 3.870 1.275 0.590 0.623 0.857 0.857 CB 0.750 8 residues pruned to eliminate duplicates Z: 8 4.594 1.418 0.276 0.661 0.714 0.571 C 1.156 Z: 21 15.658 1.782 0.667 0.723 0.800 0.500 CB 1.205 21 residues pruned to eliminate duplicates 7 1.321 1.512 0.038 0.267 0.833 0.667 CB 0.538 ? 6 1.523 1.352 0.000 0.479 0.800 0.800 CA 0.644 ? Z: 7 2.743 1.280 0.130 0.392 0.833 0.667 CA 1.042 7 residues pruned to eliminate duplicates Z: 21 10.484 1.805 0.889 0.288 0.750 0.450 CB 1.163 21 residues pruned to eliminate duplicates Z: 10 9.160 1.963 0.270 0.532 0.889 0.889 CA 1.334 10 residues pruned to eliminate duplicates Z: 6 5.904 1.530 0.613 0.837 1.000 0.800 CA 0.800 8 residues pruned to eliminate duplicates Z: 6 2.224 1.299 0.705 0.295 0.800 0.400 CB 0.706 Z: 11 7.726 1.550 0.607 0.873 0.700 0.200 CB 1.020 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 17.945 2.116 0.716 0.557 1.000 0.700 CB 1.478 11 residues pruned to eliminate duplicates Z: 39 36.663 2.069 0.819 0.657 0.868 0.553 CA 1.572 39 residues pruned to eliminate duplicates Z: 12 18.967 2.078 1.197 0.520 0.909 0.818 CB 1.350 12 residues pruned to eliminate duplicates Z: 14 15.736 2.008 1.174 0.459 0.923 0.692 CB 1.129 14 residues pruned to eliminate duplicates Z: 12 15.105 2.025 0.796 0.466 0.909 0.818 CA 1.425 12 residues pruned to eliminate duplicates Z: 13 18.770 2.010 0.642 0.652 0.917 0.667 CB 1.555 12 residues pruned to eliminate duplicates Z: 6 6.006 1.531 0.695 0.486 1.000 0.600 CB 1.050 6 residues pruned to eliminate duplicates Z: 9 9.086 1.701 0.513 0.545 0.875 0.500 N 1.366 8 residues pruned to eliminate duplicates Z: 24 19.901 1.891 0.252 0.813 1.000 0.739 CB 1.335 24 residues pruned to eliminate duplicates Z: 22 15.936 1.787 0.303 0.744 0.905 0.714 CB 1.326 22 residues pruned to eliminate duplicates Z: 8 5.461 1.574 0.069 0.689 0.857 0.714 N 1.204 8 residues pruned to eliminate duplicates Z: 8 6.341 1.616 0.347 0.697 0.714 0.714 CA 1.288 8 residues pruned to eliminate duplicates Z: 22 21.963 1.907 0.470 0.796 0.952 0.762 CB 1.385 22 residues pruned to eliminate duplicates Z: 27 21.997 1.801 0.403 0.759 1.000 0.654 CB 1.356 26 residues pruned to eliminate duplicates Z: 24 19.422 1.785 0.254 0.857 1.000 0.739 CB 1.333 25 residues pruned to eliminate duplicates Z: 22 16.755 1.858 0.132 0.863 0.952 0.857 CB 1.340 22 residues pruned to eliminate duplicates Z: 20 15.716 1.849 0.443 0.710 0.842 0.526 CB 1.327 20 residues pruned to eliminate duplicates Z: 24 17.192 1.858 0.276 0.786 0.913 0.826 CB 1.287 24 residues pruned to eliminate duplicates Z: 22 19.709 1.894 0.319 0.819 0.952 0.857 CB 1.371 22 residues pruned to eliminate duplicates Z: 27 21.157 1.833 0.416 0.777 0.962 0.692 CB 1.302 27 residues pruned to eliminate duplicates Z: 23 15.666 1.844 0.255 0.846 0.909 0.773 CB 1.179 23 residues pruned to eliminate duplicates Z: 27 18.881 1.801 0.399 0.753 0.962 0.500 CB 1.220 26 residues pruned to eliminate duplicates Z: 15 22.618 2.056 0.638 0.873 1.000 0.643 CB 1.307 15 residues pruned to eliminate duplicates Z: 17 18.651 1.859 0.686 0.715 0.938 0.812 CB 1.306 17 residues pruned to eliminate duplicates Z: 29 20.123 1.768 0.424 0.720 0.964 0.679 CB 1.284 29 residues pruned to eliminate duplicates Z: 27 20.520 1.808 0.421 0.794 1.000 0.731 CB 1.211 27 residues pruned to eliminate duplicates Z: 26 21.970 1.843 0.502 0.761 0.960 0.640 CB 1.312 26 residues pruned to eliminate duplicates Z: 22 16.579 1.757 0.607 0.619 0.905 0.476 CB 1.266 22 residues pruned to eliminate duplicates Z: 25 22.632 1.881 0.547 0.818 0.917 0.708 CB 1.315 25 residues pruned to eliminate duplicates Z: 22 17.191 1.869 0.734 0.729 0.810 0.619 CB 1.163 22 residues pruned to eliminate duplicates Z: 7 13.287 1.869 0.651 0.775 1.000 0.667 CB 1.379 7 residues pruned to eliminate duplicates Z: 8 7.718 1.723 0.585 0.757 0.857 0.571 CB 0.991 8 residues pruned to eliminate duplicates Z: 15 5.717 1.596 0.314 0.288 0.786 0.429 CB 1.177 15 residues pruned to eliminate duplicates Z: 17 5.831 1.534 0.281 0.313 0.812 0.375 CB 1.122 17 residues pruned to eliminate duplicates Z: 12 8.208 1.668 0.398 0.424 0.909 0.455 CB 1.264 9 residues pruned to eliminate duplicates Z: 9 5.661 1.417 0.614 0.488 0.875 0.750 CA 1.012 7 residues pruned to eliminate duplicates Z: 6 2.948 1.547 0.505 0.149 1.000 0.200 CA 0.872 6 residues pruned to eliminate duplicates Z: 6 5.123 1.569 0.273 0.714 1.000 0.600 CA 0.945 6 residues pruned to eliminate duplicates Z: 7 4.774 1.596 0.172 0.663 0.833 0.500 CA 1.074 7 residues pruned to eliminate duplicates Z: 7 2.009 1.443 -0.134 0.542 1.000 0.833 CB 0.630 7 residues pruned to eliminate duplicates Z: 7 2.114 1.426 0.077 0.570 1.000 0.833 CB 0.525 7 residues pruned to eliminate duplicates Z: 10 6.188 1.663 0.196 0.836 1.000 0.667 CB 0.776 11 residues pruned to eliminate duplicates Z: 8 6.294 1.671 0.341 0.790 1.000 0.714 CB 0.823 8 residues pruned to eliminate duplicates Z: 11 5.404 1.479 0.599 0.665 0.900 0.800 CB 0.689 11 residues pruned to eliminate duplicates Z: 7 3.423 1.331 0.587 0.718 0.833 0.833 CB 0.652 4 residues pruned to eliminate duplicates Z: 13 9.849 1.525 0.496 0.830 0.833 0.583 CB 1.124 13 residues pruned to eliminate duplicates Z: 11 11.030 1.651 0.661 0.802 0.800 0.500 CB 1.222 11 residues pruned to eliminate duplicates Z: 11 8.787 1.574 0.496 0.721 0.900 0.600 CB 1.073 11 residues pruned to eliminate duplicates Z: 10 9.643 1.555 0.398 0.734 1.000 0.444 CB 1.198 10 residues pruned to eliminate duplicates Z: 11 8.726 1.606 0.408 0.841 0.900 0.500 CB 1.011 12 residues pruned to eliminate duplicates Z: 10 12.770 1.684 0.614 0.802 0.889 0.556 CB 1.353 10 residues pruned to eliminate duplicates Z: 11 10.833 1.642 0.451 0.839 0.900 0.700 CB 1.193 11 residues pruned to eliminate duplicates Z: 13 12.315 1.632 0.502 0.779 0.917 0.667 CB 1.238 11 residues pruned to eliminate duplicates Z: 11 13.698 1.582 0.721 0.881 1.000 0.800 CB 1.153 12 residues pruned to eliminate duplicates Z: 10 10.380 1.622 0.643 0.825 0.778 0.333 CB 1.260 10 residues pruned to eliminate duplicates Z: 11 6.066 1.633 0.197 0.525 0.800 0.400 N 1.197 11 residues pruned to eliminate duplicates Z: 25 10.610 1.608 0.564 0.539 0.833 0.583 CB 0.995 21 residues pruned to eliminate duplicates Z: 13 14.695 1.726 0.703 0.784 1.000 0.833 CB 1.124 13 residues pruned to eliminate duplicates Z: 24 13.332 1.612 0.651 0.561 0.957 0.522 CB 1.029 25 residues pruned to eliminate duplicates Z: 14 13.700 1.609 0.828 0.732 1.000 0.769 CB 1.049 13 residues pruned to eliminate duplicates Z: 11 12.000 1.712 0.646 0.789 1.000 0.600 CB 1.044 11 residues pruned to eliminate duplicates Z: 16 8.872 1.588 0.448 0.605 0.933 0.533 CB 0.966 16 residues pruned to eliminate duplicates Z: 13 9.041 1.518 0.475 0.556 1.000 0.750 CB 1.104 10 residues pruned to eliminate duplicates Z: 12 14.961 1.801 0.500 0.706 1.000 0.727 CB 1.385 12 residues pruned to eliminate duplicates Z: 12 6.603 1.648 0.846 0.583 0.818 0.273 CB 0.738 12 residues pruned to eliminate duplicates Z: 26 15.007 1.871 0.731 0.423 0.840 0.480 CB 1.195 26 residues pruned to eliminate duplicates Z: 52 42.792 2.099 0.680 0.670 0.941 0.627 CB 1.543 52 residues pruned to eliminate duplicates Z: 77 49.608 2.083 0.697 0.633 0.934 0.566 CA 1.521 77 residues pruned to eliminate duplicates Z: 80 48.942 2.115 0.671 0.632 0.924 0.646 CA 1.490 86 residues pruned to eliminate duplicates Z: 59 37.735 2.048 0.641 0.632 0.897 0.621 CB 1.452 59 residues pruned to eliminate duplicates Z: 39 41.226 2.164 0.704 0.777 0.974 0.763 CA 1.459 39 residues pruned to eliminate duplicates Z: 38 41.516 2.172 0.721 0.796 0.946 0.730 CA 1.490 38 residues pruned to eliminate duplicates Z: 41 45.265 2.143 0.791 0.768 0.950 0.725 CA 1.549 41 residues pruned to eliminate duplicates Z: 81 52.962 2.112 0.661 0.661 0.925 0.625 CA 1.572 81 residues pruned to eliminate duplicates Z: 39 43.495 2.160 0.683 0.813 0.974 0.658 CA 1.518 39 residues pruned to eliminate duplicates Z: 39 40.769 2.188 0.654 0.777 0.947 0.711 CA 1.511 39 residues pruned to eliminate duplicates Z: 49 37.532 2.034 0.693 0.685 0.917 0.729 CA 1.449 49 residues pruned to eliminate duplicates Z: 39 40.821 2.164 0.782 0.763 0.895 0.658 CA 1.520 39 residues pruned to eliminate duplicates Z: 39 42.185 2.166 0.794 0.768 0.921 0.684 CA 1.508 39 residues pruned to eliminate duplicates Z: 38 38.909 2.188 0.666 0.775 0.919 0.703 CA 1.498 38 residues pruned to eliminate duplicates Z: 37 45.217 2.229 0.713 0.820 1.000 0.806 CA 1.495 37 residues pruned to eliminate duplicates Z: 78 49.060 2.117 0.617 0.649 0.909 0.649 CA 1.564 78 residues pruned to eliminate duplicates Z: 38 43.263 2.175 0.721 0.798 0.946 0.730 CA 1.547 38 residues pruned to eliminate duplicates Z: 78 52.697 2.124 0.719 0.635 0.922 0.623 CB 1.572 78 residues pruned to eliminate duplicates Z: 41 39.757 2.087 0.710 0.744 0.950 0.575 CA 1.490 41 residues pruned to eliminate duplicates Z: 39 41.831 2.170 0.677 0.783 0.947 0.711 CA 1.534 39 residues pruned to eliminate duplicates Z: 81 50.263 2.131 0.614 0.641 0.913 0.675 CB 1.569 81 residues pruned to eliminate duplicates Z: 41 42.043 2.103 0.754 0.736 0.950 0.750 CA 1.535 41 residues pruned to eliminate duplicates Z: 38 45.367 2.180 0.795 0.798 0.946 0.730 CA 1.553 38 residues pruned to eliminate duplicates Z: 39 39.905 2.154 0.723 0.761 0.947 0.684 CA 1.460 39 residues pruned to eliminate duplicates Z: 80 54.097 2.128 0.768 0.635 0.911 0.608 CA 1.564 80 residues pruned to eliminate duplicates Z: 39 41.913 2.173 0.774 0.771 0.895 0.737 CA 1.551 39 residues pruned to eliminate duplicates Z: 41 43.445 2.123 0.801 0.742 0.925 0.675 CA 1.564 41 residues pruned to eliminate duplicates Z: 39 48.100 2.145 0.918 0.775 0.921 0.579 CA 1.615 39 residues pruned to eliminate duplicates Z: 40 39.770 2.113 0.748 0.772 0.949 0.615 CA 1.428 40 residues pruned to eliminate duplicates Z: 64 39.826 2.068 0.728 0.601 0.889 0.540 CB 1.435 64 residues pruned to eliminate duplicates Z: 38 49.264 2.212 0.899 0.787 0.973 0.568 CA 1.539 38 residues pruned to eliminate duplicates Z: 69 50.990 2.112 0.779 0.674 0.941 0.618 CA 1.491 69 residues pruned to eliminate duplicates Z: 41 43.426 2.135 0.865 0.728 0.925 0.525 CA 1.518 41 residues pruned to eliminate duplicates Z: 68 51.721 2.127 0.756 0.676 0.910 0.552 CA 1.580 56 residues pruned to eliminate duplicates Z: 7 6.505 1.628 0.595 0.707 0.833 0.500 N 1.017 Z: 7 12.407 2.225 0.551 0.605 0.833 0.500 CA 1.594 7 residues pruned to eliminate duplicates Z: 6 16.814 2.262 0.755 0.713 1.000 0.600 CA 1.561 6 residues pruned to eliminate duplicates Z: 7 19.591 2.205 1.000 0.692 1.000 0.333 CA 1.522 7 residues pruned to eliminate duplicates Z: 8 16.354 2.022 0.915 0.698 1.000 0.429 CA 1.333 8 residues pruned to eliminate duplicates Z: 90 42.504 2.094 0.624 0.492 0.921 0.584 CB 1.449 97 residues pruned to eliminate duplicates Z: 77 29.987 2.042 0.438 0.396 0.908 0.553 CB 1.440 77 residues pruned to eliminate duplicates Z: 80 39.303 2.099 0.541 0.464 0.924 0.582 CB 1.534 80 residues pruned to eliminate duplicates Z: 87 40.262 2.114 0.540 0.479 0.919 0.616 CB 1.482 87 residues pruned to eliminate duplicates Z: 84 41.721 2.120 0.583 0.498 0.916 0.602 CB 1.494 84 residues pruned to eliminate duplicates Z: 74 38.656 2.126 0.499 0.484 0.945 0.630 CA 1.526 74 residues pruned to eliminate duplicates Z: 81 36.479 2.090 0.450 0.479 0.925 0.663 CB 1.486 81 residues pruned to eliminate duplicates Z: 84 40.858 2.094 0.538 0.484 0.940 0.614 CB 1.506 84 residues pruned to eliminate duplicates Z: 28 23.254 2.073 0.682 0.473 0.889 0.481 CB 1.484 13 residues pruned to eliminate duplicates Z: 14 21.835 1.945 0.656 0.765 1.000 0.846 CB 1.487 14 residues pruned to eliminate duplicates Z: 32 21.227 2.060 0.539 0.466 0.903 0.516 CB 1.378 28 residues pruned to eliminate duplicates Z: 12 22.886 1.952 0.811 0.913 1.000 0.727 CA 1.381 12 residues pruned to eliminate duplicates Z: 64 38.126 2.113 0.548 0.499 0.937 0.603 CB 1.570 64 residues pruned to eliminate duplicates Z: 72 34.684 2.108 0.432 0.453 0.930 0.493 CB 1.539 72 residues pruned to eliminate duplicates Z: 87 40.714 2.113 0.564 0.483 0.930 0.535 CB 1.453 87 residues pruned to eliminate duplicates Z: 44 22.127 2.049 0.519 0.412 0.860 0.512 CB 1.382 40 residues pruned to eliminate duplicates Z: 13 17.108 1.782 0.722 0.817 0.917 0.167 CA 1.333 13 residues pruned to eliminate duplicates Z: 30 18.964 2.003 0.685 0.426 0.828 0.483 CB 1.361 30 residues pruned to eliminate duplicates Z: 76 35.151 2.067 0.477 0.473 0.933 0.480 CB 1.465 76 residues pruned to eliminate duplicates Z: 56 25.415 2.049 0.496 0.334 0.891 0.491 CB 1.505 56 residues pruned to eliminate duplicates Z: 61 36.363 2.079 0.566 0.521 0.917 0.450 CB 1.541 61 residues pruned to eliminate duplicates Z: 86 36.178 2.084 0.534 0.468 0.871 0.506 CB 1.457 86 residues pruned to eliminate duplicates Z: 89 43.475 2.075 0.573 0.532 0.920 0.591 CB 1.494 120 residues pruned to eliminate duplicates Z: 6 7.832 1.805 0.837 0.473 0.800 0.600 CA 1.357 Z: 73 43.038 2.111 0.640 0.530 0.972 0.583 CB 1.463 79 residues pruned to eliminate duplicates Z: 65 41.542 2.125 0.596 0.538 0.969 0.578 CB 1.522 65 residues pruned to eliminate duplicates Z: 56 38.655 2.133 0.600 0.511 0.964 0.582 CB 1.568 56 residues pruned to eliminate duplicates Z: 81 39.879 2.094 0.608 0.493 0.913 0.588 CB 1.461 81 residues pruned to eliminate duplicates Z: 76 41.058 2.096 0.631 0.480 0.933 0.547 CB 1.517 76 residues pruned to eliminate duplicates Z: 57 36.989 2.115 0.640 0.520 0.946 0.607 CB 1.477 57 residues pruned to eliminate duplicates Z: 62 33.437 2.093 0.589 0.463 0.902 0.525 CB 1.483 62 residues pruned to eliminate duplicates Z: 72 37.470 2.093 0.536 0.476 0.944 0.648 CB 1.501 72 residues pruned to eliminate duplicates Z: 86 33.276 2.052 0.525 0.421 0.882 0.576 CB 1.419 86 residues pruned to eliminate duplicates Z: 71 38.228 2.082 0.552 0.493 0.929 0.571 CB 1.534 71 residues pruned to eliminate duplicates Z: 77 43.782 2.091 0.662 0.524 0.947 0.618 CB 1.489 77 residues pruned to eliminate duplicates Z: 46 32.115 2.135 0.528 0.517 0.911 0.644 CA 1.583 46 residues pruned to eliminate duplicates Z: 74 41.804 2.094 0.678 0.510 0.932 0.575 CB 1.481 74 residues pruned to eliminate duplicates Z: 83 37.720 2.066 0.631 0.482 0.878 0.537 CB 1.434 83 residues pruned to eliminate duplicates Z: 85 40.918 2.086 0.693 0.498 0.905 0.464 CB 1.399 85 residues pruned to eliminate duplicates Z: 70 39.840 2.105 0.613 0.517 0.899 0.594 CB 1.545 70 residues pruned to eliminate duplicates Z: 50 34.294 2.049 0.664 0.555 0.939 0.653 CB 1.451 50 residues pruned to eliminate duplicates Z: 41 27.206 2.079 0.639 0.479 0.925 0.600 CB 1.394 41 residues pruned to eliminate duplicates Z: 41 34.224 2.127 0.608 0.588 0.950 0.650 CA 1.531 41 residues pruned to eliminate duplicates Z: 81 42.190 2.095 0.676 0.502 0.913 0.562 CB 1.470 81 residues pruned to eliminate duplicates Z: 27 29.124 2.184 0.678 0.639 0.923 0.654 CA 1.482 27 residues pruned to eliminate duplicates Z: 89 40.112 2.011 0.694 0.476 0.909 0.580 CB 1.414 89 residues pruned to eliminate duplicates Z: 47 33.196 2.040 0.691 0.503 0.913 0.609 CA 1.550 47 residues pruned to eliminate duplicates Z: 49 34.280 2.116 0.588 0.483 0.979 0.625 CA 1.529 49 residues pruned to eliminate duplicates Z: 37 26.897 2.083 0.667 0.510 0.889 0.500 CA 1.438 37 residues pruned to eliminate duplicates Z: 84 45.060 2.119 0.694 0.516 0.940 0.614 CB 1.442 84 residues pruned to eliminate duplicates Z: 81 39.270 2.080 0.588 0.489 0.938 0.488 CB 1.434 81 residues pruned to eliminate duplicates Z: 85 35.628 2.072 0.534 0.454 0.917 0.619 CB 1.399 85 residues pruned to eliminate duplicates Z: 80 40.773 2.088 0.680 0.468 0.937 0.570 CB 1.442 80 residues pruned to eliminate duplicates Z: 52 32.809 2.017 0.698 0.522 0.902 0.647 CB 1.456 52 residues pruned to eliminate duplicates Z: 27 30.943 2.207 0.560 0.640 1.000 0.654 CA 1.546 27 residues pruned to eliminate duplicates Z: 74 44.108 2.092 0.760 0.536 0.904 0.616 CB 1.497 74 residues pruned to eliminate duplicates Z: 84 41.024 2.095 0.567 0.494 0.952 0.651 CB 1.451 84 residues pruned to eliminate duplicates Z: 74 36.790 2.093 0.623 0.481 0.877 0.521 CB 1.474 74 residues pruned to eliminate duplicates Z: 80 42.219 2.101 0.646 0.495 0.949 0.557 CB 1.454 80 residues pruned to eliminate duplicates Z: 30 26.039 2.062 0.683 0.518 0.931 0.483 CB 1.470 30 residues pruned to eliminate duplicates Z: 81 34.412 2.074 0.486 0.458 0.887 0.575 CB 1.468 81 residues pruned to eliminate duplicates Z: 50 35.590 2.072 0.712 0.513 0.939 0.633 CA 1.507 50 residues pruned to eliminate duplicates Z: 85 40.617 2.065 0.695 0.468 0.893 0.583 CB 1.464 85 residues pruned to eliminate duplicates Z: 79 43.332 2.116 0.696 0.499 0.923 0.577 CB 1.483 79 residues pruned to eliminate duplicates Z: 39 33.504 2.151 0.698 0.536 0.921 0.605 CA 1.560 39 residues pruned to eliminate duplicates Z: 47 36.620 2.148 0.713 0.473 0.957 0.674 CB 1.577 47 residues pruned to eliminate duplicates Z: 37 39.283 2.131 0.831 0.603 0.972 0.639 CB 1.564 37 residues pruned to eliminate duplicates Z: 41 36.445 2.098 0.821 0.549 0.950 0.625 CA 1.514 41 residues pruned to eliminate duplicates Z: 76 42.193 2.095 0.603 0.516 0.973 0.627 CB 1.467 76 residues pruned to eliminate duplicates Z: 68 36.097 2.046 0.558 0.473 0.970 0.612 CB 1.466 68 residues pruned to eliminate duplicates Z: 73 39.420 2.081 0.691 0.507 0.903 0.528 CB 1.453 73 residues pruned to eliminate duplicates Z: 85 40.118 2.079 0.689 0.470 0.893 0.524 CB 1.439 85 residues pruned to eliminate duplicates Z: 79 43.337 2.085 0.694 0.474 0.962 0.628 CB 1.484 101 residues pruned to eliminate duplicates Z: 6 3.452 1.192 0.801 0.472 1.000 0.400 CB 0.740 8 residues pruned to eliminate duplicates Z: 6 4.898 1.716 0.238 0.737 0.800 0.400 N 1.041 Z: 10 8.269 1.660 0.597 0.649 0.778 0.222 CB 1.164 5 residues pruned to eliminate duplicates Z: 11 6.522 1.644 0.458 0.672 0.800 0.500 CB 0.918 11 residues pruned to eliminate duplicates Z: 48 35.203 2.059 0.644 0.553 0.957 0.617 CB 1.505 48 residues pruned to eliminate duplicates Z: 7 4.456 1.448 0.262 0.696 0.833 0.500 CB 0.999 5 residues pruned to eliminate duplicates Z: 9 7.643 1.509 0.443 0.879 1.000 0.875 CB 0.900 8 residues pruned to eliminate duplicates Z: 10 6.779 1.578 0.453 0.833 0.889 0.778 CB 0.832 10 residues pruned to eliminate duplicates Z: 6 4.938 1.600 0.409 0.460 0.800 0.600 CA 1.276 Z: 6 4.850 1.470 0.723 0.441 1.000 0.800 CB 0.910 Z: 6 3.100 1.325 0.509 0.460 0.800 0.600 CA 0.903 5 residues pruned to eliminate duplicates Z: 16 16.301 1.950 0.462 0.713 0.933 0.600 CB 1.304 23 residues pruned to eliminate duplicates Z: 25 25.385 2.141 0.709 0.542 0.875 0.542 CB 1.553 25 residues pruned to eliminate duplicates Z: 26 25.075 2.095 0.829 0.510 0.920 0.720 CB 1.407 26 residues pruned to eliminate duplicates Z: 29 26.108 2.065 0.686 0.542 0.929 0.607 CB 1.465 29 residues pruned to eliminate duplicates Z: 27 25.330 2.097 0.733 0.492 0.923 0.692 CB 1.493 27 residues pruned to eliminate duplicates Z: 22 29.650 2.176 0.894 0.633 0.905 0.667 CB 1.531 22 residues pruned to eliminate duplicates Z: 26 24.162 2.095 0.878 0.521 0.880 0.560 CB 1.367 26 residues pruned to eliminate duplicates Z: 24 31.235 2.182 0.913 0.558 0.957 0.652 CB 1.542 24 residues pruned to eliminate duplicates Z: 25 27.823 2.116 0.865 0.578 0.958 0.542 CB 1.393 25 residues pruned to eliminate duplicates Z: 27 27.395 2.111 0.876 0.551 0.923 0.615 CB 1.398 27 residues pruned to eliminate duplicates Z: 27 24.555 2.064 0.894 0.498 0.885 0.500 CB 1.395 27 residues pruned to eliminate duplicates Z: 30 24.020 2.048 0.852 0.490 0.862 0.483 CB 1.379 30 residues pruned to eliminate duplicates Z: 25 23.970 2.136 0.717 0.532 0.917 0.625 CB 1.410 25 residues pruned to eliminate duplicates Z: 25 23.845 2.086 0.888 0.498 0.917 0.500 CB 1.351 25 residues pruned to eliminate duplicates Z: 25 23.975 2.143 0.883 0.506 0.833 0.667 CB 1.446 25 residues pruned to eliminate duplicates Z: 24 29.731 2.144 0.953 0.590 0.913 0.565 CB 1.487 24 residues pruned to eliminate duplicates Z: 26 27.613 2.079 0.857 0.523 0.960 0.480 CB 1.457 26 residues pruned to eliminate duplicates Z: 26 27.345 2.125 0.842 0.487 0.920 0.480 CB 1.538 26 residues pruned to eliminate duplicates Z: 27 27.596 2.091 1.006 0.513 0.885 0.538 CB 1.439 27 residues pruned to eliminate duplicates 284 residues left after pruning, divided into chains as follows: A: 7 B: 15 C: 9 D: 6 E: 26 F: 10 G: 14 H: 13 I: 26 J: 45 K: 50 L: 52 M: 11 CC for partial structure against native data = 35.18 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.446, Connect. = 0.702 for dens.mod. cycle 1 = 0.300, Contrast = 0.517, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.603, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.611, Connect. = 0.756 for dens.mod. cycle 4 = 0.300, Contrast = 0.620, Connect. = 0.758 for dens.mod. cycle 5 = 0.300, Contrast = 0.624, Connect. = 0.760 for dens.mod. cycle 6 = 0.300, Contrast = 0.628, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 0.630, Connect. = 0.764 for dens.mod. cycle 8 = 0.300, Contrast = 0.631, Connect. = 0.765 for dens.mod. cycle 9 = 0.300, Contrast = 0.632, Connect. = 0.765 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1580 peaks > 0.5 sigma used to seed fragment search Space for about 479 unique residues taking solvent into account 361 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 31.558 2.246 0.988 0.850 0.938 0.812 CA 1.396 B: 10 19.001 1.974 1.053 0.599 1.000 0.778 CB 1.423 C: 13 18.403 2.061 0.335 0.919 1.000 1.000 CA 1.361 D: 21 22.765 1.987 0.587 0.784 0.900 0.800 CA 1.398 E: 17 26.131 2.183 0.536 0.863 1.000 0.875 CA 1.429 16 residues pruned to eliminate duplicates F: 15 23.492 2.000 0.667 0.899 1.000 0.857 CA 1.346 G: 35 33.323 2.165 0.454 0.810 0.912 0.765 CA 1.520 37 residues pruned to eliminate duplicates H: 11 17.373 1.981 1.047 0.561 1.000 0.800 CB 1.277 9 residues pruned to eliminate duplicates I: 22 23.142 1.914 0.691 0.771 1.000 0.714 CA 1.227 22 residues pruned to eliminate duplicates J: 41 17.989 2.002 0.467 0.395 0.850 0.650 CB 1.274 K: 17 31.153 2.190 0.694 0.884 1.000 0.812 CA 1.517 17 residues pruned to eliminate duplicates L: 37 46.038 2.117 0.903 0.781 0.972 0.639 CB 1.529 37 residues pruned to eliminate duplicates M: 37 25.935 1.984 0.490 0.565 0.944 0.694 CA 1.454 15 residues pruned to eliminate duplicates N: 17 30.193 2.171 0.833 0.845 0.938 0.625 CA 1.504 17 residues pruned to eliminate duplicates O: 18 9.604 1.916 0.338 0.286 0.882 0.412 CB 1.309 P: 16 31.861 2.287 0.629 0.835 1.000 0.733 CA 1.655 16 residues pruned to eliminate duplicates Q: 17 35.351 2.181 1.154 0.806 0.938 0.562 CA 1.536 17 residues pruned to eliminate duplicates R: 14 15.030 1.972 0.111 0.925 1.000 0.923 CB 1.335 14 residues pruned to eliminate duplicates S: 27 40.141 2.263 0.651 0.844 1.000 0.808 CA 1.568 27 residues pruned to eliminate duplicates T: 13 22.886 2.200 0.392 0.921 1.000 0.917 CA 1.518 13 residues pruned to eliminate duplicates U: 14 21.021 2.066 0.634 0.829 1.000 0.692 CB 1.300 14 residues pruned to eliminate duplicates V: 17 40.063 2.235 1.153 0.852 1.000 0.750 CA 1.540 17 residues pruned to eliminate duplicates W: 60 34.338 2.074 0.685 0.475 0.915 0.559 CB 1.434 59 residues pruned to eliminate duplicates X: 37 32.550 2.050 0.642 0.803 0.861 0.639 CA 1.436 37 residues pruned to eliminate duplicates Y: 17 40.258 2.214 1.141 0.868 1.000 0.625 CB 1.552 17 residues pruned to eliminate duplicates Z: 7 10.328 2.167 -0.025 0.903 1.000 1.000 CA 1.423 7 residues pruned to eliminate duplicates Z: 10 3.964 1.617 -0.211 0.539 0.778 0.556 CB 1.282 Z: 14 16.269 1.931 0.183 0.924 1.000 0.923 CA 1.387 14 residues pruned to eliminate duplicates Z: 16 7.480 1.909 0.257 0.351 0.867 0.333 CB 1.092 16 residues pruned to eliminate duplicates Z: 11 7.306 1.712 0.215 0.514 1.000 0.700 CA 1.095 10 residues pruned to eliminate duplicates Z: 8 20.118 1.876 1.426 0.844 1.000 0.714 CB 1.243 Z: 6 4.744 1.539 0.417 0.801 1.000 0.600 CB 0.748 Z: 11 20.798 1.906 1.039 0.837 0.900 0.700 CA 1.406 21 residues pruned to eliminate duplicates Z: 17 28.871 2.115 0.725 0.810 1.000 0.438 CA 1.510 17 residues pruned to eliminate duplicates Z: 13 16.022 1.910 0.623 0.884 0.917 0.583 CA 1.176 11 residues pruned to eliminate duplicates Z: 10 8.107 1.728 0.134 0.562 0.889 0.889 C 1.461 Z: 10 19.801 2.068 0.700 0.874 0.889 0.667 CB 1.538 10 residues pruned to eliminate duplicates Z: 13 28.263 2.126 0.911 0.859 1.000 0.667 CB 1.477 13 residues pruned to eliminate duplicates Z: 14 22.289 2.065 0.544 0.922 1.000 0.692 CA 1.364 14 residues pruned to eliminate duplicates Z: 15 28.892 1.918 1.036 0.915 1.000 0.500 CB 1.397 15 residues pruned to eliminate duplicates Z: 15 22.732 1.987 0.610 0.890 1.000 0.714 CA 1.367 15 residues pruned to eliminate duplicates Z: 43 19.629 2.016 0.370 0.356 0.905 0.571 CB 1.415 35 residues pruned to eliminate duplicates Z: 11 14.755 1.912 1.009 0.530 0.900 0.800 CB 1.311 11 residues pruned to eliminate duplicates Z: 16 17.950 1.932 0.467 0.839 0.933 0.600 CB 1.308 Z: 9 4.957 1.699 0.035 0.458 0.750 0.750 N 1.387 Z: 13 11.836 1.750 0.540 0.790 0.917 0.750 CB 1.073 Z: 17 38.842 2.188 1.238 0.859 0.938 0.500 CA 1.556 17 residues pruned to eliminate duplicates Z: 44 39.056 2.156 0.641 0.723 0.930 0.744 CA 1.480 44 residues pruned to eliminate duplicates Z: 16 16.140 1.889 0.163 0.823 1.000 0.733 CB 1.434 16 residues pruned to eliminate duplicates Z: 16 19.009 1.949 0.387 0.834 1.000 0.667 CB 1.360 16 residues pruned to eliminate duplicates Z: 16 21.336 1.955 0.560 0.878 1.000 0.867 CB 1.311 16 residues pruned to eliminate duplicates Z: 13 29.379 2.085 1.079 0.895 1.000 0.833 CB 1.403 13 residues pruned to eliminate duplicates Z: 50 34.232 2.016 0.792 0.522 0.878 0.633 CB 1.509 51 residues pruned to eliminate duplicates Z: 25 18.353 1.881 0.230 0.853 0.958 0.708 CB 1.250 15 residues pruned to eliminate duplicates Z: 13 22.556 2.087 0.860 0.921 0.917 0.917 CB 1.288 13 residues pruned to eliminate duplicates Z: 35 27.774 2.036 0.735 0.545 0.941 0.618 CB 1.370 35 residues pruned to eliminate duplicates Z: 27 11.669 1.835 0.565 0.354 0.846 0.385 CB 1.102 18 residues pruned to eliminate duplicates Z: 22 10.817 1.699 0.610 0.335 0.905 0.476 CA 1.142 20 residues pruned to eliminate duplicates Z: 53 28.110 2.008 0.494 0.520 0.885 0.596 CB 1.441 53 residues pruned to eliminate duplicates Z: 7 8.147 1.782 0.390 0.739 1.000 1.000 CA 1.084 7 residues pruned to eliminate duplicates Z: 11 20.234 2.051 0.547 0.901 1.000 0.900 CB 1.440 11 residues pruned to eliminate duplicates Z: 27 20.780 1.793 0.427 0.844 0.962 0.692 CB 1.232 26 residues pruned to eliminate duplicates Z: 65 31.616 2.030 0.565 0.444 0.922 0.562 CB 1.430 65 residues pruned to eliminate duplicates Z: 17 11.454 1.666 0.424 0.526 0.812 0.562 CA 1.448 17 residues pruned to eliminate duplicates Z: 7 11.322 1.888 0.373 0.815 1.000 0.833 CB 1.356 Z: 23 14.335 2.014 0.373 0.412 0.864 0.545 CB 1.403 35 residues pruned to eliminate duplicates Z: 7 15.500 1.921 0.635 0.881 1.000 0.833 CA 1.459 9 residues pruned to eliminate duplicates Z: 14 15.547 1.743 0.490 0.840 1.000 0.538 CA 1.239 14 residues pruned to eliminate duplicates Z: 11 12.484 1.765 0.416 0.769 1.000 0.800 CB 1.244 11 residues pruned to eliminate duplicates Z: 12 12.666 1.776 0.675 0.736 0.909 0.455 CB 1.143 13 residues pruned to eliminate duplicates Z: 10 9.421 1.721 0.777 0.571 1.000 0.556 CA 0.959 Z: 37 33.120 1.974 0.670 0.795 0.944 0.639 CB 1.369 37 residues pruned to eliminate duplicates Z: 9 7.456 1.622 0.539 0.888 1.000 0.875 CB 0.761 Z: 13 26.635 2.126 0.746 0.905 1.000 0.667 CB 1.474 13 residues pruned to eliminate duplicates Z: 10 6.212 1.722 0.173 0.464 0.889 0.778 CA 1.196 10 residues pruned to eliminate duplicates Z: 10 14.363 1.954 1.025 0.500 1.000 0.667 CB 1.210 10 residues pruned to eliminate duplicates Z: 26 20.356 1.838 0.437 0.825 0.960 0.640 CB 1.212 26 residues pruned to eliminate duplicates Z: 10 8.839 1.664 0.603 0.474 0.889 0.333 CB 1.276 Z: 53 24.473 2.013 0.416 0.429 0.885 0.615 CB 1.449 53 residues pruned to eliminate duplicates Z: 21 22.016 1.902 0.675 0.762 0.900 0.600 CB 1.361 21 residues pruned to eliminate duplicates Z: 16 17.645 1.934 0.241 0.849 1.000 0.800 CB 1.408 16 residues pruned to eliminate duplicates Z: 11 15.611 1.861 0.495 0.855 1.000 0.800 CA 1.309 11 residues pruned to eliminate duplicates Z: 10 7.137 1.871 0.493 0.271 0.778 0.444 CB 1.421 10 residues pruned to eliminate duplicates Z: 7 5.435 1.875 0.396 0.475 0.833 0.667 CB 1.043 7 residues pruned to eliminate duplicates Z: 26 18.607 1.840 0.231 0.847 0.960 0.840 CB 1.270 26 residues pruned to eliminate duplicates Z: 9 8.440 1.612 0.286 0.868 0.875 0.750 CB 1.202 8 residues pruned to eliminate duplicates Z: 20 21.947 1.929 0.651 0.767 0.947 0.737 CA 1.317 20 residues pruned to eliminate duplicates Z: 19 16.217 1.832 0.556 0.744 0.889 0.667 CB 1.213 19 residues pruned to eliminate duplicates Z: 57 22.266 2.008 0.652 0.404 0.821 0.429 CB 1.208 55 residues pruned to eliminate duplicates Z: 12 8.023 1.717 0.658 0.811 0.909 0.818 CB 0.713 12 residues pruned to eliminate duplicates Z: 6 7.296 1.888 -0.065 0.784 1.000 0.800 N 1.440 Z: 15 13.138 1.616 0.521 0.756 0.857 0.714 CA 1.326 Z: 26 16.924 1.739 0.214 0.845 1.000 0.760 CB 1.192 26 residues pruned to eliminate duplicates Z: 14 11.953 1.646 0.527 0.795 1.000 0.692 CB 1.019 13 residues pruned to eliminate duplicates Z: 8 13.927 1.887 0.588 0.763 1.000 0.571 CB 1.390 Z: 11 18.307 2.052 0.458 0.880 1.000 0.700 CA 1.402 11 residues pruned to eliminate duplicates Z: 13 30.088 2.147 0.942 0.936 1.000 0.500 CB 1.450 13 residues pruned to eliminate duplicates Z: 78 52.800 2.167 0.745 0.641 0.909 0.623 CA 1.534 122 residues pruned to eliminate duplicates Z: 44 23.231 1.959 0.685 0.438 0.860 0.535 CB 1.330 39 residues pruned to eliminate duplicates Z: 16 19.538 1.918 0.316 0.854 1.000 0.800 CB 1.476 16 residues pruned to eliminate duplicates Z: 10 6.802 1.626 0.461 0.774 0.889 0.667 CB 0.843 10 residues pruned to eliminate duplicates Z: 6 7.546 1.579 0.425 0.601 1.000 0.800 O 1.363 Z: 11 16.161 2.217 0.672 0.838 0.900 0.900 CA 1.145 11 residues pruned to eliminate duplicates Z: 7 9.039 2.110 -0.041 0.903 1.000 1.000 CA 1.301 7 residues pruned to eliminate duplicates Z: 9 9.563 1.677 0.490 0.663 0.875 0.500 N 1.329 8 residues pruned to eliminate duplicates Z: 10 13.726 1.630 0.713 0.847 1.000 0.556 CA 1.216 10 residues pruned to eliminate duplicates Z: 17 14.291 1.942 -0.011 0.831 1.000 0.812 CB 1.398 17 residues pruned to eliminate duplicates Z: 10 7.723 1.653 0.205 0.875 1.000 0.889 CB 0.940 8 residues pruned to eliminate duplicates Z: 15 18.943 1.983 0.458 0.892 1.000 1.000 CA 1.258 15 residues pruned to eliminate duplicates Z: 65 32.951 2.037 0.577 0.476 0.922 0.547 CB 1.426 65 residues pruned to eliminate duplicates Z: 10 4.988 1.588 0.349 0.455 0.667 0.556 CA 1.218 Z: 10 8.655 1.958 0.336 0.627 0.889 0.667 CB 1.101 10 residues pruned to eliminate duplicates Z: 11 12.113 1.754 0.578 0.791 1.000 0.500 CB 1.071 12 residues pruned to eliminate duplicates Z: 14 24.003 2.074 0.888 0.878 0.923 0.769 CB 1.336 14 residues pruned to eliminate duplicates Z: 10 9.421 1.990 0.255 0.596 0.889 0.667 CB 1.290 10 residues pruned to eliminate duplicates Z: 21 24.629 1.985 0.542 0.786 0.950 0.600 CB 1.472 21 residues pruned to eliminate duplicates Z: 39 43.270 2.164 0.762 0.786 0.947 0.658 CA 1.512 39 residues pruned to eliminate duplicates Z: 14 19.868 2.023 0.580 0.875 1.000 0.769 CB 1.254 14 residues pruned to eliminate duplicates Z: 15 25.074 1.886 1.080 0.928 0.929 0.357 CB 1.288 15 residues pruned to eliminate duplicates Z: 16 22.016 1.909 0.728 0.911 1.000 0.667 CA 1.221 16 residues pruned to eliminate duplicates Z: 6 5.058 1.617 0.116 0.771 0.800 0.600 CB 1.233 6 residues pruned to eliminate duplicates Z: 15 12.747 1.957 -0.003 0.913 1.000 0.857 CB 1.236 15 residues pruned to eliminate duplicates Z: 41 21.661 2.012 0.459 0.444 0.900 0.550 CB 1.374 Z: 7 10.838 1.842 0.429 0.724 1.000 0.333 CB 1.374 8 residues pruned to eliminate duplicates Z: 7 5.803 1.548 0.509 0.607 0.833 0.667 CB 1.099 7 residues pruned to eliminate duplicates Z: 30 19.682 2.024 0.348 0.602 0.931 0.724 CA 1.306 30 residues pruned to eliminate duplicates Z: 21 24.350 1.965 0.562 0.860 0.900 0.750 CB 1.449 21 residues pruned to eliminate duplicates Z: 7 7.919 1.887 0.355 0.672 0.833 0.667 CB 1.294 7 residues pruned to eliminate duplicates Z: 17 16.024 1.925 0.711 0.462 0.875 0.750 CB 1.444 17 residues pruned to eliminate duplicates Z: 20 27.630 2.045 0.762 0.847 0.947 0.789 CB 1.378 20 residues pruned to eliminate duplicates Z: 8 3.970 1.563 1.026 0.313 0.714 0.429 CB 0.816 8 residues pruned to eliminate duplicates Z: 37 39.457 2.107 0.856 0.698 0.944 0.583 CB 1.486 37 residues pruned to eliminate duplicates Z: 9 15.377 1.972 0.896 0.531 1.000 1.000 CA 1.410 9 residues pruned to eliminate duplicates Z: 7 8.968 1.819 0.191 0.789 1.000 0.833 CB 1.310 7 residues pruned to eliminate duplicates Z: 16 6.995 2.085 0.247 0.217 0.733 0.400 CB 1.321 Z: 6 7.934 1.743 0.451 0.856 1.000 0.800 CB 1.034 6 residues pruned to eliminate duplicates Z: 14 22.104 2.023 0.699 0.912 1.000 0.462 CB 1.263 14 residues pruned to eliminate duplicates Z: 14 20.056 2.006 0.482 0.925 1.000 0.846 CA 1.313 14 residues pruned to eliminate duplicates Z: 79 37.642 2.065 0.687 0.484 0.897 0.564 CB 1.386 95 residues pruned to eliminate duplicates Z: 7 4.315 1.481 1.026 0.331 0.667 0.500 N 1.060 Z: 7 6.445 1.593 0.374 0.783 0.833 0.833 N 1.125 7 residues pruned to eliminate duplicates Z: 7 2.491 1.578 -0.070 0.369 0.833 0.667 CB 0.956 Z: 7 3.579 1.740 0.189 0.350 0.833 0.333 CB 0.997 Z: 12 14.507 1.776 0.542 0.843 1.000 0.909 CA 1.190 12 residues pruned to eliminate duplicates Z: 9 12.326 1.864 0.328 0.876 1.000 0.750 CA 1.280 9 residues pruned to eliminate duplicates Z: 7 9.898 1.829 0.273 0.794 1.000 0.500 CB 1.341 7 residues pruned to eliminate duplicates Z: 21 26.950 1.937 0.629 0.853 0.950 0.550 CA 1.486 21 residues pruned to eliminate duplicates Z: 27 15.672 1.736 0.558 0.531 1.000 0.692 CB 1.103 12 residues pruned to eliminate duplicates Z: 9 7.468 1.597 0.149 0.893 1.000 1.000 CA 1.033 9 residues pruned to eliminate duplicates Z: 13 10.705 1.474 0.575 0.820 0.917 0.500 CA 1.100 13 residues pruned to eliminate duplicates Z: 6 3.086 1.673 -0.314 0.453 1.000 0.600 CB 1.262 Z: 6 3.123 1.816 0.748 0.291 0.400 0.400 N 1.391 Z: 22 23.190 1.911 0.622 0.836 0.952 0.667 CB 1.284 22 residues pruned to eliminate duplicates Z: 12 16.064 1.968 0.506 0.873 1.000 0.727 CA 1.189 12 residues pruned to eliminate duplicates Z: 8 3.197 1.517 0.451 0.344 0.714 0.571 CB 0.911 8 residues pruned to eliminate duplicates Z: 7 11.673 1.906 0.261 0.879 1.000 1.000 CB 1.438 7 residues pruned to eliminate duplicates Z: 6 3.076 1.489 0.465 0.529 0.600 0.600 N 1.021 Z: 38 28.980 2.062 0.569 0.540 0.973 0.649 CA 1.455 38 residues pruned to eliminate duplicates Z: 6 9.124 1.702 0.305 0.870 1.000 1.000 CA 1.341 6 residues pruned to eliminate duplicates Z: 27 22.179 1.998 0.611 0.423 0.962 0.538 CA 1.523 68 residues pruned to eliminate duplicates Z: 28 12.399 1.641 0.511 0.471 0.889 0.556 CB 1.115 28 residues pruned to eliminate duplicates Z: 6 5.671 1.688 0.198 0.881 1.000 1.000 CB 0.908 Z: 7 4.951 1.515 0.115 0.624 0.833 0.667 O 1.277 Z: 24 17.051 1.839 0.127 0.870 0.957 0.870 CB 1.309 24 residues pruned to eliminate duplicates Z: 13 27.246 2.058 1.065 0.908 0.917 0.667 CB 1.433 13 residues pruned to eliminate duplicates 6 1.382 1.627 -0.277 0.479 0.800 0.800 CB 0.671 ? Z: 37 38.337 2.102 0.688 0.809 0.944 0.611 CA 1.456 37 residues pruned to eliminate duplicates Z: 12 8.902 1.624 0.411 0.866 1.000 0.818 CB 0.857 6 residues pruned to eliminate duplicates Z: 8 18.680 1.878 1.235 0.799 1.000 0.857 CB 1.295 Z: 9 12.034 1.596 0.664 0.836 1.000 0.625 CA 1.199 9 residues pruned to eliminate duplicates Z: 11 4.336 1.639 0.376 0.244 0.700 0.400 CB 1.168 Z: 35 26.843 2.035 0.463 0.517 1.000 0.559 CA 1.521 35 residues pruned to eliminate duplicates Z: 7 5.682 1.571 0.672 0.721 0.833 0.667 N 0.868 7 residues pruned to eliminate duplicates Z: 9 12.179 1.612 0.861 0.866 0.875 0.875 CB 1.201 9 residues pruned to eliminate duplicates Z: 15 6.984 1.748 0.284 0.298 0.857 0.429 CB 1.216 15 residues pruned to eliminate duplicates Z: 8 12.645 1.859 0.675 0.816 1.000 0.286 CA 1.166 8 residues pruned to eliminate duplicates Z: 23 14.284 2.027 0.402 0.391 0.818 0.409 CB 1.471 23 residues pruned to eliminate duplicates Z: 25 10.450 1.662 0.460 0.459 0.958 0.458 CB 0.957 25 residues pruned to eliminate duplicates Z: 45 30.447 2.046 0.683 0.486 0.932 0.705 CA 1.450 45 residues pruned to eliminate duplicates Z: 6 9.549 1.549 0.854 0.847 1.000 1.000 CB 1.104 6 residues pruned to eliminate duplicates Z: 12 9.573 1.761 0.870 0.359 0.818 0.818 CA 1.247 12 residues pruned to eliminate duplicates Z: 27 28.617 2.126 0.516 0.731 0.923 0.654 CA 1.532 27 residues pruned to eliminate duplicates Z: 11 7.470 1.661 0.311 0.548 0.900 0.800 CA 1.151 10 residues pruned to eliminate duplicates Z: 10 11.906 1.675 0.794 0.819 0.778 0.778 CA 1.288 10 residues pruned to eliminate duplicates Z: 62 31.759 2.009 0.683 0.498 0.885 0.607 CB 1.361 73 residues pruned to eliminate duplicates Z: 10 2.938 1.491 0.202 0.385 0.778 0.444 CB 0.793 Z: 7 5.783 1.732 0.301 0.670 0.833 0.500 CB 1.074 7 residues pruned to eliminate duplicates Z: 14 14.138 1.963 0.169 0.910 1.000 0.846 CB 1.211 14 residues pruned to eliminate duplicates Z: 23 10.974 1.660 0.438 0.421 0.909 0.591 CA 1.171 20 residues pruned to eliminate duplicates Z: 13 15.472 1.855 0.476 0.894 1.000 0.917 CA 1.170 10 1.742 1.305 0.210 0.657 0.667 0.444 CB 0.477 ? Z: 6 5.137 1.726 0.011 0.589 1.000 0.800 CA 1.209 6 residues pruned to eliminate duplicates Z: 66 27.044 1.982 0.439 0.403 0.923 0.585 CA 1.411 66 residues pruned to eliminate duplicates Z: 6 4.646 1.988 0.242 0.369 0.800 0.200 CA 1.211 6 residues pruned to eliminate duplicates Z: 7 3.597 1.668 0.274 0.481 0.833 0.833 CB 0.845 Z: 6 5.356 1.705 -0.004 0.762 0.800 0.400 N 1.397 Z: 18 11.491 1.956 0.432 0.421 0.882 0.412 CB 1.225 Z: 17 20.654 2.077 0.426 0.707 1.000 0.750 CA 1.445 17 residues pruned to eliminate duplicates Z: 11 3.741 1.605 0.634 0.290 0.600 0.400 CB 0.952 8 residues pruned to eliminate duplicates Z: 7 7.715 1.622 0.650 0.688 0.833 0.667 CA 1.189 8 residues pruned to eliminate duplicates Z: 8 2.582 1.424 0.366 0.367 0.714 0.429 CB 0.810 8 residues pruned to eliminate duplicates Z: 16 20.268 1.910 0.785 0.868 0.933 0.600 CB 1.202 16 residues pruned to eliminate duplicates Z: 19 15.960 2.051 0.628 0.324 1.000 0.611 CB 1.367 13 residues pruned to eliminate duplicates Z: 8 5.087 1.555 0.103 0.756 1.000 0.714 CB 0.893 8 residues pruned to eliminate duplicates Z: 6 3.730 1.521 0.144 0.846 0.800 0.600 CB 0.891 6 residues pruned to eliminate duplicates Z: 10 3.996 1.804 0.214 0.221 0.778 0.333 CB 1.084 10 residues pruned to eliminate duplicates Z: 15 17.424 2.095 0.567 0.686 0.857 0.500 CA 1.396 15 residues pruned to eliminate duplicates Z: 25 11.257 1.854 0.489 0.273 0.875 0.583 CB 1.230 25 residues pruned to eliminate duplicates Z: 30 28.100 2.096 0.643 0.674 0.897 0.586 CB 1.439 30 residues pruned to eliminate duplicates Z: 7 3.383 1.523 0.637 0.176 0.833 0.333 N 0.984 Z: 12 11.054 1.793 0.266 0.878 1.000 0.727 CA 1.065 12 residues pruned to eliminate duplicates Z: 7 3.522 1.608 0.125 0.343 0.833 0.500 CB 1.131 Z: 12 3.293 1.366 0.739 0.301 0.727 0.636 CB 0.717 Z: 6 3.577 1.409 0.367 0.782 0.800 0.600 CB 0.810 6 residues pruned to eliminate duplicates Z: 10 4.512 1.624 0.100 0.374 0.889 0.333 CB 1.083 6 residues pruned to eliminate duplicates Z: 26 18.394 1.826 0.375 0.855 0.960 0.720 CB 1.126 26 residues pruned to eliminate duplicates Z: 8 2.755 1.291 0.153 0.338 0.857 0.571 CB 0.975 Z: 11 3.692 1.425 0.486 0.258 0.800 0.400 CB 0.909 Z: 9 4.709 1.696 0.124 0.490 0.875 0.500 CB 1.009 9 residues pruned to eliminate duplicates Z: 59 30.312 2.048 0.581 0.435 0.914 0.534 CB 1.439 96 residues pruned to eliminate duplicates Z: 24 11.018 1.908 0.736 0.224 0.826 0.478 CB 1.159 Z: 9 14.736 1.807 0.556 0.907 1.000 1.000 CB 1.317 9 residues pruned to eliminate duplicates Z: 9 10.107 1.549 0.390 0.779 1.000 0.375 CB 1.298 9 residues pruned to eliminate duplicates Z: 6 2.653 1.188 0.398 0.624 0.800 0.600 N 0.794 Z: 8 3.509 1.455 0.369 0.375 0.714 0.714 CB 1.065 Z: 21 25.302 2.025 0.669 0.809 0.900 0.850 CA 1.421 21 residues pruned to eliminate duplicates 7 1.890 1.196 1.021 0.725 1.000 0.667 CA 0.261 ? Z: 6 7.206 1.233 1.214 0.741 1.000 0.800 CB 0.951 Z: 65 36.490 2.055 0.667 0.490 0.922 0.562 CB 1.459 65 residues pruned to eliminate duplicates Z: 39 28.742 1.995 0.604 0.594 0.947 0.632 CA 1.406 39 residues pruned to eliminate duplicates Z: 6 4.688 1.699 -0.094 0.707 0.800 0.800 C 1.412 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 6.245 1.499 0.577 0.486 0.889 0.333 N 1.005 Z: 6 6.324 1.819 0.867 0.675 0.600 0.400 CA 1.181 6 residues pruned to eliminate duplicates Z: 16 8.552 1.650 0.352 0.379 0.933 0.267 CB 1.206 16 residues pruned to eliminate duplicates Z: 16 9.610 1.714 0.268 0.435 0.933 0.333 CB 1.307 16 residues pruned to eliminate duplicates Z: 13 11.183 1.764 0.382 0.541 1.000 0.667 CA 1.273 13 residues pruned to eliminate duplicates Z: 14 10.393 1.821 0.196 0.565 1.000 0.538 CA 1.243 14 residues pruned to eliminate duplicates Z: 14 6.821 1.679 0.109 0.428 0.923 0.692 CB 1.186 14 residues pruned to eliminate duplicates Z: 10 8.030 1.781 0.141 0.433 1.000 0.667 CA 1.413 10 residues pruned to eliminate duplicates Z: 15 8.980 1.722 0.128 0.494 1.000 0.571 CB 1.242 15 residues pruned to eliminate duplicates Z: 10 6.561 1.731 0.202 0.419 1.000 0.667 CA 1.143 10 residues pruned to eliminate duplicates Z: 7 3.489 1.705 0.450 0.437 0.667 0.333 CB 0.923 7 residues pruned to eliminate duplicates Z: 9 6.934 1.749 0.162 0.547 1.000 0.500 CA 1.152 7 1.865 1.250 0.100 0.460 0.833 0.667 O 0.692 ? Z: 6 4.338 1.760 0.825 0.409 1.000 0.400 CA 0.665 6 residues pruned to eliminate duplicates Z: 8 5.305 1.556 0.378 0.572 0.857 0.571 CA 1.018 8 residues pruned to eliminate duplicates Z: 14 9.961 1.633 0.627 0.487 0.923 0.615 CB 1.141 14 residues pruned to eliminate duplicates Z: 6 8.935 1.773 0.440 0.821 1.000 0.600 CA 1.185 6 residues pruned to eliminate duplicates Z: 6 4.980 1.642 0.392 0.844 1.000 1.000 CA 0.725 6 residues pruned to eliminate duplicates Z: 12 6.625 1.528 0.500 0.460 0.909 0.364 CB 0.999 12 residues pruned to eliminate duplicates Z: 13 6.069 1.578 0.738 0.522 0.750 0.583 CB 0.834 14 residues pruned to eliminate duplicates Z: 10 9.236 1.567 0.277 0.863 1.000 0.667 CB 1.129 9 residues pruned to eliminate duplicates Z: 26 17.611 1.798 0.232 0.804 1.000 0.640 CB 1.220 26 residues pruned to eliminate duplicates Z: 13 9.929 1.534 0.661 0.532 0.917 0.333 CB 1.189 14 residues pruned to eliminate duplicates Z: 10 12.046 1.531 0.547 0.897 1.000 0.667 CB 1.213 9 residues pruned to eliminate duplicates Z: 10 9.737 1.603 0.256 0.853 1.000 0.667 CB 1.191 10 residues pruned to eliminate duplicates Z: 23 19.268 1.852 0.237 0.827 1.000 0.818 CB 1.352 23 residues pruned to eliminate duplicates Z: 23 18.311 1.830 0.289 0.792 0.955 0.773 CB 1.342 23 residues pruned to eliminate duplicates Z: 13 11.631 1.948 0.118 0.719 0.917 0.750 CB 1.379 13 residues pruned to eliminate duplicates Z: 13 10.527 1.907 0.126 0.680 1.000 0.583 CB 1.200 13 residues pruned to eliminate duplicates Z: 22 14.429 1.803 0.232 0.629 0.952 0.476 CB 1.318 22 residues pruned to eliminate duplicates Z: 19 17.254 1.915 0.336 0.740 0.944 0.722 CB 1.357 19 residues pruned to eliminate duplicates Z: 19 13.714 1.853 0.430 0.636 0.889 0.722 CB 1.208 19 residues pruned to eliminate duplicates Z: 19 14.449 1.922 0.223 0.753 0.889 0.778 CB 1.301 19 residues pruned to eliminate duplicates Z: 21 14.807 1.816 0.423 0.713 0.900 0.750 CB 1.174 21 residues pruned to eliminate duplicates Z: 17 19.325 1.901 0.568 0.801 1.000 0.438 CB 1.246 17 residues pruned to eliminate duplicates Z: 17 17.827 1.902 0.590 0.760 0.938 0.625 CB 1.248 17 residues pruned to eliminate duplicates Z: 20 18.268 1.906 0.635 0.755 0.947 0.632 CB 1.131 21 residues pruned to eliminate duplicates Z: 26 22.127 1.813 0.582 0.832 0.960 0.760 CB 1.207 25 residues pruned to eliminate duplicates Z: 16 21.011 1.950 0.867 0.832 0.867 0.600 CB 1.291 16 residues pruned to eliminate duplicates Z: 21 17.994 1.829 0.545 0.720 0.950 0.700 CB 1.228 21 residues pruned to eliminate duplicates Z: 20 16.348 1.894 0.578 0.717 0.895 0.579 CB 1.152 20 residues pruned to eliminate duplicates Z: 27 21.381 1.803 0.546 0.776 0.962 0.731 CB 1.226 27 residues pruned to eliminate duplicates Z: 11 8.489 1.758 0.488 0.487 0.800 0.700 CB 1.300 10 residues pruned to eliminate duplicates Z: 8 12.118 1.760 0.623 0.796 1.000 0.429 CB 1.237 8 residues pruned to eliminate duplicates Z: 7 8.721 1.888 0.321 0.695 0.833 0.667 CB 1.434 7 residues pruned to eliminate duplicates Z: 11 8.452 1.745 0.307 0.423 1.000 0.500 CB 1.270 11 residues pruned to eliminate duplicates Z: 7 11.901 1.852 0.429 0.794 1.000 0.833 CB 1.418 7 residues pruned to eliminate duplicates Z: 9 8.475 1.730 0.369 0.413 1.000 0.625 CB 1.385 9 residues pruned to eliminate duplicates Z: 10 12.566 1.781 0.559 0.509 1.000 0.778 CB 1.496 11 residues pruned to eliminate duplicates Z: 6 7.137 1.831 0.499 0.833 1.000 1.000 CB 0.872 6 residues pruned to eliminate duplicates Z: 9 5.046 1.600 0.323 0.556 1.000 0.875 CB 0.798 8 residues pruned to eliminate duplicates Z: 11 3.943 1.480 0.360 0.536 0.900 0.500 CB 0.665 11 residues pruned to eliminate duplicates Z: 8 3.060 1.470 0.251 0.475 1.000 0.571 CB 0.645 8 residues pruned to eliminate duplicates Z: 12 5.278 1.491 0.370 0.535 0.909 0.545 CB 0.828 12 residues pruned to eliminate duplicates Z: 10 5.768 1.503 0.496 0.649 1.000 0.778 CB 0.744 10 residues pruned to eliminate duplicates Z: 10 4.504 1.509 0.213 0.678 1.000 1.000 CB 0.696 10 residues pruned to eliminate duplicates Z: 8 3.599 1.463 0.421 0.623 1.000 1.000 CB 0.583 6 residues pruned to eliminate duplicates Z: 14 8.517 1.555 0.133 0.755 1.000 0.923 CA 1.068 14 residues pruned to eliminate duplicates Z: 14 13.559 1.710 0.404 0.743 0.923 0.692 CB 1.365 14 residues pruned to eliminate duplicates Z: 17 12.646 1.545 0.533 0.730 0.875 0.625 CB 1.240 17 residues pruned to eliminate duplicates Z: 21 12.107 1.567 0.506 0.614 0.850 0.650 CB 1.212 21 residues pruned to eliminate duplicates Z: 15 17.167 1.668 0.736 0.811 0.929 0.714 CB 1.302 15 residues pruned to eliminate duplicates Z: 11 12.441 1.667 0.682 0.797 0.800 0.600 CB 1.352 11 residues pruned to eliminate duplicates Z: 15 12.394 1.649 0.441 0.720 0.929 0.571 CB 1.230 15 residues pruned to eliminate duplicates Z: 16 11.934 1.577 0.395 0.718 0.933 0.667 CB 1.232 16 residues pruned to eliminate duplicates Z: 18 13.085 1.587 0.647 0.684 0.824 0.706 CB 1.246 18 residues pruned to eliminate duplicates Z: 15 14.719 1.661 0.644 0.752 0.929 0.643 CB 1.240 15 residues pruned to eliminate duplicates Z: 16 14.358 1.569 0.666 0.805 0.933 0.600 CB 1.164 16 residues pruned to eliminate duplicates Z: 25 13.056 1.737 0.400 0.532 0.917 0.542 CB 1.159 25 residues pruned to eliminate duplicates Z: 27 15.956 1.728 0.552 0.591 0.962 0.692 CB 1.113 27 residues pruned to eliminate duplicates Z: 7 3.321 1.534 0.368 0.510 1.000 0.500 CB 0.640 7 residues pruned to eliminate duplicates Z: 21 17.498 1.808 0.760 0.631 0.950 0.550 CB 1.145 21 residues pruned to eliminate duplicates Z: 15 13.637 1.813 0.526 0.669 0.929 0.714 CB 1.214 15 residues pruned to eliminate duplicates Z: 27 16.638 1.736 0.625 0.563 0.962 0.577 CB 1.131 27 residues pruned to eliminate duplicates Z: 28 16.664 1.745 0.566 0.529 0.963 0.556 CB 1.184 29 residues pruned to eliminate duplicates Z: 12 8.871 1.661 0.616 0.787 0.727 0.545 CB 1.065 12 residues pruned to eliminate duplicates Z: 28 12.801 1.703 0.335 0.510 0.926 0.593 CB 1.159 28 residues pruned to eliminate duplicates Z: 28 16.328 1.735 0.556 0.546 0.963 0.704 CB 1.155 26 residues pruned to eliminate duplicates Z: 13 12.394 1.721 0.414 0.775 1.000 0.750 CB 1.153 13 residues pruned to eliminate duplicates Z: 28 14.849 1.716 0.425 0.477 0.963 0.556 CB 1.242 27 residues pruned to eliminate duplicates Z: 14 14.842 1.703 0.636 0.772 1.000 0.692 CA 1.161 14 residues pruned to eliminate duplicates Z: 28 17.133 1.727 0.552 0.539 1.000 0.741 CB 1.184 29 residues pruned to eliminate duplicates Z: 12 16.025 1.761 0.746 0.784 1.000 0.909 CB 1.224 12 residues pruned to eliminate duplicates Z: 29 16.562 1.696 0.589 0.578 1.000 0.821 CB 1.077 29 residues pruned to eliminate duplicates Z: 13 15.155 1.753 0.733 0.764 1.000 0.667 CA 1.140 13 residues pruned to eliminate duplicates Z: 7 4.276 1.489 0.271 0.398 1.000 0.500 CA 1.028 7 residues pruned to eliminate duplicates Z: 18 11.858 1.660 0.396 0.693 0.941 0.706 CB 1.104 18 residues pruned to eliminate duplicates Z: 10 4.211 1.464 0.339 0.229 0.889 0.667 CB 1.106 7 residues pruned to eliminate duplicates Z: 13 11.072 1.821 0.603 0.477 0.917 0.333 CB 1.222 9 residues pruned to eliminate duplicates Z: 7 3.508 2.090 -0.155 0.241 0.833 0.000 CB 1.314 7 residues pruned to eliminate duplicates Z: 34 16.575 2.033 0.391 0.396 0.909 0.606 CB 1.252 25 residues pruned to eliminate duplicates Z: 6 2.675 1.408 0.950 0.290 0.600 0.200 CA 0.920 6 residues pruned to eliminate duplicates Z: 21 6.265 1.968 0.231 0.193 0.700 0.400 CB 1.191 21 residues pruned to eliminate duplicates Z: 83 32.945 2.100 0.414 0.448 0.878 0.598 CB 1.472 83 residues pruned to eliminate duplicates Z: 13 8.218 2.085 0.391 0.285 0.917 0.667 CB 1.137 13 residues pruned to eliminate duplicates Z: 39 21.517 2.080 0.381 0.432 0.947 0.579 CB 1.377 39 residues pruned to eliminate duplicates Z: 15 13.678 1.829 0.427 0.664 1.000 0.571 CA 1.204 15 residues pruned to eliminate duplicates Z: 88 36.865 2.073 0.538 0.472 0.908 0.483 CB 1.405 88 residues pruned to eliminate duplicates Z: 83 35.756 2.097 0.556 0.456 0.890 0.549 CB 1.423 83 residues pruned to eliminate duplicates Z: 86 36.296 2.087 0.517 0.447 0.918 0.588 CB 1.432 86 residues pruned to eliminate duplicates Z: 86 36.284 2.092 0.532 0.448 0.894 0.518 CB 1.449 86 residues pruned to eliminate duplicates Z: 50 27.405 2.054 0.523 0.449 0.898 0.551 CB 1.469 50 residues pruned to eliminate duplicates Z: 77 40.041 2.087 0.638 0.492 0.921 0.618 CB 1.470 77 residues pruned to eliminate duplicates Z: 42 22.579 2.059 0.576 0.420 0.927 0.488 CB 1.274 47 residues pruned to eliminate duplicates Z: 11 25.189 2.083 0.860 0.891 1.000 0.600 CB 1.477 11 residues pruned to eliminate duplicates Z: 86 33.467 2.047 0.486 0.434 0.941 0.518 CB 1.357 86 residues pruned to eliminate duplicates Z: 50 28.997 2.063 0.561 0.453 0.939 0.469 CB 1.438 50 residues pruned to eliminate duplicates Z: 85 35.013 2.085 0.492 0.454 0.917 0.548 CB 1.405 85 residues pruned to eliminate duplicates Z: 34 19.207 2.041 0.604 0.462 0.788 0.394 CB 1.348 34 residues pruned to eliminate duplicates Z: 48 19.821 2.076 0.459 0.356 0.872 0.383 CB 1.278 40 residues pruned to eliminate duplicates Z: 6 5.402 1.716 0.597 0.290 1.000 0.600 CA 1.116 6 residues pruned to eliminate duplicates Z: 50 28.385 2.064 0.562 0.440 0.918 0.510 CB 1.457 50 residues pruned to eliminate duplicates Z: 83 39.505 2.065 0.620 0.481 0.902 0.622 CB 1.473 83 residues pruned to eliminate duplicates Z: 77 35.883 2.076 0.525 0.448 0.947 0.605 CB 1.447 77 residues pruned to eliminate duplicates Z: 42 19.374 2.088 0.518 0.417 0.780 0.439 CB 1.334 42 residues pruned to eliminate duplicates Z: 76 40.330 2.106 0.630 0.512 0.907 0.573 CB 1.478 76 residues pruned to eliminate duplicates Z: 38 26.417 2.015 0.682 0.483 1.000 0.595 CB 1.303 49 residues pruned to eliminate duplicates Z: 8 6.442 1.881 0.619 0.344 0.857 0.286 CA 1.106 8 residues pruned to eliminate duplicates Z: 44 23.132 2.067 0.530 0.415 0.884 0.488 CB 1.380 37 residues pruned to eliminate duplicates Z: 6 3.179 1.443 0.329 0.518 0.800 0.400 CB 0.910 6 residues pruned to eliminate duplicates Z: 46 24.196 2.078 0.457 0.430 0.933 0.489 CB 1.373 44 residues pruned to eliminate duplicates Z: 6 4.295 1.662 0.906 0.246 0.800 0.200 CA 1.016 6 residues pruned to eliminate duplicates Z: 47 20.888 2.028 0.616 0.404 0.870 0.435 CB 1.196 47 residues pruned to eliminate duplicates Z: 29 21.999 2.024 0.570 0.547 0.929 0.643 CA 1.346 29 residues pruned to eliminate duplicates Z: 6 6.139 1.915 0.471 0.602 0.600 0.600 CB 1.474 6 residues pruned to eliminate duplicates Z: 40 42.235 2.159 0.742 0.759 0.949 0.641 CA 1.505 40 residues pruned to eliminate duplicates Z: 7 6.220 1.654 0.534 0.402 0.833 0.667 CA 1.331 6 residues pruned to eliminate duplicates Z: 20 29.311 2.062 0.743 0.821 0.947 0.789 CA 1.495 20 residues pruned to eliminate duplicates Z: 21 30.534 1.994 0.784 0.838 1.000 0.700 CA 1.435 21 residues pruned to eliminate duplicates Z: 42 41.331 2.125 0.753 0.707 0.951 0.707 CA 1.509 42 residues pruned to eliminate duplicates Z: 38 44.523 2.199 0.769 0.777 0.973 0.703 CA 1.514 38 residues pruned to eliminate duplicates Z: 38 45.674 2.232 0.735 0.789 0.973 0.784 CA 1.546 38 residues pruned to eliminate duplicates Z: 42 40.948 2.149 0.653 0.736 0.951 0.732 CA 1.531 42 residues pruned to eliminate duplicates Z: 43 41.340 2.132 0.762 0.678 0.905 0.619 CA 1.594 43 residues pruned to eliminate duplicates Z: 41 39.278 2.168 0.634 0.751 0.950 0.725 CA 1.475 41 residues pruned to eliminate duplicates Z: 38 46.184 2.234 0.763 0.775 0.973 0.730 CA 1.554 38 residues pruned to eliminate duplicates Z: 40 40.862 2.188 0.784 0.719 0.897 0.692 CA 1.533 40 residues pruned to eliminate duplicates Z: 39 40.730 2.186 0.675 0.754 0.947 0.684 CA 1.519 39 residues pruned to eliminate duplicates Z: 38 43.512 2.237 0.676 0.780 0.946 0.784 CA 1.576 38 residues pruned to eliminate duplicates Z: 78 51.346 2.155 0.697 0.643 0.922 0.688 CA 1.519 78 residues pruned to eliminate duplicates Z: 40 43.321 2.155 0.816 0.743 0.949 0.718 CA 1.503 40 residues pruned to eliminate duplicates Z: 40 41.947 2.185 0.846 0.740 0.897 0.692 CA 1.496 40 residues pruned to eliminate duplicates Z: 40 43.803 2.171 0.777 0.747 0.923 0.718 CA 1.579 40 residues pruned to eliminate duplicates Z: 79 51.998 2.148 0.694 0.628 0.923 0.615 CA 1.554 79 residues pruned to eliminate duplicates Z: 44 43.007 2.137 0.746 0.733 0.907 0.605 CA 1.572 44 residues pruned to eliminate duplicates Z: 40 38.541 2.157 0.692 0.763 0.872 0.564 CA 1.536 40 residues pruned to eliminate duplicates Z: 80 47.958 2.125 0.620 0.650 0.899 0.595 CA 1.517 80 residues pruned to eliminate duplicates Z: 49 40.408 2.086 0.725 0.672 0.917 0.542 CA 1.509 49 residues pruned to eliminate duplicates Z: 36 49.371 2.255 0.862 0.800 0.971 0.686 CA 1.574 36 residues pruned to eliminate duplicates Z: 41 39.810 2.152 0.732 0.736 0.900 0.575 CA 1.519 41 residues pruned to eliminate duplicates Z: 78 54.299 2.140 0.741 0.650 0.922 0.610 CA 1.566 78 residues pruned to eliminate duplicates Z: 40 42.574 2.177 0.745 0.746 0.923 0.615 CA 1.559 40 residues pruned to eliminate duplicates Z: 48 38.887 2.078 0.879 0.656 0.894 0.553 CB 1.406 48 residues pruned to eliminate duplicates Z: 40 46.701 2.171 0.853 0.767 0.974 0.667 CA 1.506 40 residues pruned to eliminate duplicates Z: 40 43.511 2.164 0.818 0.762 0.923 0.641 CA 1.521 40 residues pruned to eliminate duplicates Z: 39 46.628 2.191 0.869 0.757 0.921 0.632 CA 1.596 39 residues pruned to eliminate duplicates Z: 74 52.445 2.133 0.719 0.660 0.932 0.575 CA 1.550 74 residues pruned to eliminate duplicates Z: 38 46.890 2.203 0.912 0.776 0.919 0.649 CA 1.561 38 residues pruned to eliminate duplicates Z: 72 43.693 2.101 0.807 0.582 0.831 0.549 CB 1.519 62 residues pruned to eliminate duplicates Z: 43 41.266 2.063 0.836 0.774 0.905 0.762 CA 1.459 43 residues pruned to eliminate duplicates Z: 42 38.909 2.123 0.747 0.717 0.878 0.634 CA 1.534 42 residues pruned to eliminate duplicates Z: 39 48.620 2.177 0.838 0.768 0.974 0.737 CA 1.597 39 residues pruned to eliminate duplicates Z: 81 51.623 2.103 0.784 0.620 0.900 0.562 CB 1.526 81 residues pruned to eliminate duplicates Z: 81 45.628 2.087 0.667 0.621 0.887 0.613 CA 1.474 91 residues pruned to eliminate duplicates Z: 68 46.770 2.109 0.661 0.680 0.940 0.672 CA 1.470 68 residues pruned to eliminate duplicates Z: 95 38.380 2.030 0.606 0.499 0.883 0.500 CB 1.377 95 residues pruned to eliminate duplicates Z: 62 33.312 2.050 0.704 0.486 0.869 0.541 CB 1.425 62 residues pruned to eliminate duplicates Z: 39 28.376 2.102 0.658 0.521 0.895 0.658 CA 1.447 39 residues pruned to eliminate duplicates Z: 40 31.584 2.075 0.651 0.565 0.923 0.615 CB 1.502 40 residues pruned to eliminate duplicates Z: 68 35.487 2.085 0.499 0.507 0.925 0.612 CB 1.489 68 residues pruned to eliminate duplicates Z: 87 38.413 2.041 0.560 0.505 0.930 0.605 CB 1.391 87 residues pruned to eliminate duplicates Z: 72 43.988 2.087 0.586 0.642 0.930 0.676 CA 1.487 72 residues pruned to eliminate duplicates Z: 81 40.447 2.083 0.656 0.491 0.900 0.463 CB 1.469 81 residues pruned to eliminate duplicates Z: 45 30.851 2.031 0.706 0.528 0.932 0.705 CA 1.401 45 residues pruned to eliminate duplicates Z: 48 27.860 1.980 0.626 0.494 0.915 0.638 CB 1.388 48 residues pruned to eliminate duplicates Z: 40 30.613 2.066 0.585 0.571 0.974 0.641 CA 1.435 40 residues pruned to eliminate duplicates Z: 40 29.083 2.009 0.671 0.516 0.949 0.487 CA 1.439 40 residues pruned to eliminate duplicates Z: 33 28.639 2.094 0.657 0.583 0.938 0.688 CA 1.437 33 residues pruned to eliminate duplicates Z: 28 24.431 2.107 0.590 0.569 0.926 0.630 CA 1.418 28 residues pruned to eliminate duplicates Z: 42 29.378 2.074 0.587 0.520 0.902 0.659 CB 1.515 42 residues pruned to eliminate duplicates Z: 42 27.690 2.056 0.641 0.523 0.902 0.585 CA 1.389 42 residues pruned to eliminate duplicates Z: 66 31.951 2.056 0.497 0.457 0.908 0.569 CB 1.482 66 residues pruned to eliminate duplicates Z: 42 33.018 2.084 0.669 0.522 0.976 0.634 CA 1.487 42 residues pruned to eliminate duplicates Z: 29 22.272 2.052 0.501 0.544 1.000 0.571 CA 1.309 29 residues pruned to eliminate duplicates Z: 28 21.920 2.015 0.558 0.549 0.889 0.667 CA 1.441 28 residues pruned to eliminate duplicates Z: 48 30.383 2.054 0.632 0.490 0.915 0.596 CB 1.459 48 residues pruned to eliminate duplicates Z: 60 27.160 2.002 0.611 0.460 0.847 0.576 CB 1.349 60 residues pruned to eliminate duplicates Z: 81 50.612 2.099 0.752 0.606 0.925 0.538 CA 1.504 81 residues pruned to eliminate duplicates Z: 16 16.138 1.978 0.974 0.401 0.867 0.467 CB 1.366 16 residues pruned to eliminate duplicates Z: 78 32.998 2.010 0.531 0.455 0.922 0.571 CB 1.387 78 residues pruned to eliminate duplicates Z: 86 36.270 2.043 0.572 0.456 0.906 0.576 CB 1.415 86 residues pruned to eliminate duplicates Z: 6 4.957 1.534 0.623 0.421 1.000 0.400 CA 0.966 Z: 14 13.670 2.085 0.108 0.704 1.000 0.769 CB 1.364 20 residues pruned to eliminate duplicates Z: 43 29.037 2.035 0.570 0.574 0.929 0.667 CA 1.406 43 residues pruned to eliminate duplicates Z: 48 20.050 1.873 0.544 0.484 0.830 0.532 CB 1.238 56 residues pruned to eliminate duplicates Z: 14 18.083 1.954 0.635 0.888 0.923 0.615 CB 1.225 14 residues pruned to eliminate duplicates Z: 26 21.783 1.955 0.894 0.537 0.880 0.440 CB 1.289 26 residues pruned to eliminate duplicates Z: 24 23.727 1.950 0.965 0.556 0.870 0.435 CB 1.406 24 residues pruned to eliminate duplicates Z: 40 18.119 1.910 0.663 0.403 0.846 0.462 CB 1.196 40 residues pruned to eliminate duplicates Z: 19 25.379 2.030 1.033 0.699 0.889 0.500 CB 1.360 20 residues pruned to eliminate duplicates Z: 15 29.437 1.937 1.226 0.840 1.000 0.500 CA 1.362 15 residues pruned to eliminate duplicates Z: 27 21.542 1.923 0.869 0.525 0.962 0.692 CB 1.193 27 residues pruned to eliminate duplicates Z: 22 25.091 1.988 0.999 0.608 0.905 0.476 CB 1.374 22 residues pruned to eliminate duplicates Z: 43 27.989 1.934 0.861 0.414 0.929 0.429 CB 1.415 43 residues pruned to eliminate duplicates Z: 27 23.779 1.993 0.965 0.569 0.885 0.423 CB 1.259 27 residues pruned to eliminate duplicates Z: 45 26.749 1.962 0.741 0.514 0.909 0.545 CB 1.281 44 residues pruned to eliminate duplicates Z: 6 3.484 1.444 0.331 0.375 1.000 0.400 CB 0.926 6 residues pruned to eliminate duplicates Z: 36 23.715 1.904 0.660 0.532 0.886 0.543 CB 1.388 36 residues pruned to eliminate duplicates Z: 16 8.146 1.736 0.226 0.374 0.867 0.400 N 1.305 16 residues pruned to eliminate duplicates Z: 60 42.174 2.075 0.650 0.603 0.949 0.627 CA 1.533 60 residues pruned to eliminate duplicates Z: 16 9.444 1.930 0.251 0.353 0.933 0.533 CB 1.269 16 residues pruned to eliminate duplicates Z: 10 10.664 2.151 0.333 0.400 0.889 0.667 CA 1.550 10 residues pruned to eliminate duplicates Z: 17 7.198 1.728 -0.010 0.393 0.875 0.562 CB 1.346 27 residues pruned to eliminate duplicates Z: 10 3.595 1.704 0.117 0.200 0.667 0.444 CA 1.348 10 residues pruned to eliminate duplicates Z: 14 8.576 1.881 0.551 0.257 0.769 0.308 CB 1.400 14 residues pruned to eliminate duplicates Z: 46 30.656 2.020 0.692 0.519 0.889 0.489 CB 1.476 46 residues pruned to eliminate duplicates Z: 19 11.059 1.901 0.766 0.509 0.722 0.444 CB 1.066 19 residues pruned to eliminate duplicates Z: 6 2.553 1.593 0.012 0.393 0.800 0.200 CB 0.991 Z: 10 6.734 1.643 0.287 0.762 0.889 0.333 CB 0.946 16 residues pruned to eliminate duplicates Z: 9 6.283 1.701 0.377 0.859 1.000 0.875 CB 0.698 9 residues pruned to eliminate duplicates Z: 10 9.069 1.504 0.660 0.729 0.889 0.444 CB 1.109 10 residues pruned to eliminate duplicates Z: 8 8.553 1.732 0.467 0.857 1.000 0.571 CB 0.937 8 residues pruned to eliminate duplicates Z: 8 6.564 1.753 0.349 0.888 1.000 1.000 CB 0.755 8 residues pruned to eliminate duplicates 299 residues left after pruning, divided into chains as follows: A: 22 B: 27 C: 10 D: 15 E: 15 F: 27 G: 45 H: 50 I: 37 J: 44 K: 7 CC for partial structure against native data = 39.33 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.461, Connect. = 0.709 for dens.mod. cycle 1 = 0.300, Contrast = 0.527, Connect. = 0.734 for dens.mod. cycle 2 = 0.300, Contrast = 0.615, Connect. = 0.758 for dens.mod. cycle 3 = 0.300, Contrast = 0.620, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.628, Connect. = 0.761 for dens.mod. cycle 5 = 0.300, Contrast = 0.631, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.634, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.635, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.636, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.636, Connect. = 0.766 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1599 peaks > 0.5 sigma used to seed fragment search Space for about 479 unique residues taking solvent into account 363 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 24.874 2.054 0.585 0.817 1.000 0.632 CB 1.330 B: 38 38.803 2.073 0.796 0.785 0.919 0.703 CA 1.451 21 residues pruned to eliminate duplicates C: 25 17.982 2.066 0.525 0.397 0.958 0.667 CB 1.355 D: 50 27.648 1.984 0.654 0.421 0.939 0.612 CB 1.392 25 residues pruned to eliminate duplicates E: 11 15.501 2.041 0.815 0.499 1.000 0.800 CB 1.325 F: 37 36.960 2.135 0.571 0.832 0.972 0.806 CA 1.418 38 residues pruned to eliminate duplicates G: 9 10.422 2.041 0.599 0.472 0.875 0.500 CA 1.328 H: 18 23.981 2.143 0.626 0.834 0.941 0.824 CA 1.329 18 residues pruned to eliminate duplicates I: 20 27.497 2.052 0.634 0.840 0.947 0.789 CB 1.482 20 residues pruned to eliminate duplicates J: 14 17.678 2.006 0.443 0.862 0.923 0.769 CA 1.347 K: 12 20.622 2.126 1.074 0.539 1.000 0.636 CB 1.357 L: 18 30.399 2.073 1.078 0.812 0.824 0.471 CA 1.584 17 residues pruned to eliminate duplicates M: 14 24.765 2.019 0.678 0.909 1.000 0.846 CB 1.440 N: 13 10.165 1.914 0.583 0.484 0.833 0.667 CB 1.182 12 residues pruned to eliminate duplicates O: 16 11.971 1.967 0.678 0.348 0.867 0.467 CB 1.275 16 residues pruned to eliminate duplicates P: 17 19.153 1.873 0.616 0.779 0.938 0.750 CA 1.320 14 residues pruned to eliminate duplicates Q: 6 14.534 2.031 0.617 0.720 1.000 0.800 CB 1.622 R: 25 13.066 1.967 0.565 0.358 0.750 0.500 CB 1.345 9 residues pruned to eliminate duplicates S: 13 17.885 1.912 0.833 0.848 0.917 0.750 CA 1.192 13 residues pruned to eliminate duplicates T: 13 24.872 2.206 0.661 0.899 1.000 0.750 CA 1.400 17 residues pruned to eliminate duplicates U: 17 24.592 2.165 0.774 0.766 0.812 0.625 CA 1.557 17 residues pruned to eliminate duplicates V: 14 16.387 1.820 0.855 0.502 0.923 0.538 CA 1.455 14 residues pruned to eliminate duplicates W: 17 44.090 2.242 1.244 0.886 1.000 0.438 CA 1.581 19 residues pruned to eliminate duplicates X: 36 41.529 2.167 0.710 0.836 0.943 0.714 CA 1.504 36 residues pruned to eliminate duplicates Y: 43 18.549 1.964 0.461 0.357 0.810 0.548 CB 1.436 43 residues pruned to eliminate duplicates Z: 11 22.041 2.089 0.652 0.897 1.000 0.900 CB 1.445 11 residues pruned to eliminate duplicates Z: 12 19.360 1.993 0.776 0.803 0.909 0.455 CA 1.393 12 residues pruned to eliminate duplicates Z: 7 3.445 1.410 0.238 0.649 1.000 0.667 N 0.701 Z: 15 21.192 1.945 0.766 0.902 0.929 0.714 CA 1.267 14 residues pruned to eliminate duplicates Z: 79 52.112 2.070 0.705 0.665 0.962 0.705 CA 1.492 100 residues pruned to eliminate duplicates Z: 7 10.024 2.048 0.023 0.866 1.000 1.000 CB 1.430 Z: 14 15.930 2.068 0.300 0.924 1.000 0.923 CA 1.154 14 residues pruned to eliminate duplicates Z: 15 21.421 1.951 0.499 0.838 1.000 0.643 CB 1.463 15 residues pruned to eliminate duplicates Z: 36 33.996 2.144 0.568 0.779 0.914 0.743 CA 1.462 37 residues pruned to eliminate duplicates Z: 12 23.610 2.023 0.706 0.888 1.000 0.727 CA 1.486 12 residues pruned to eliminate duplicates Z: 12 9.621 1.483 0.454 0.754 1.000 0.455 CA 1.072 7 residues pruned to eliminate duplicates Z: 14 19.374 2.047 0.528 0.930 0.923 0.769 CA 1.302 14 residues pruned to eliminate duplicates Z: 18 30.413 2.145 1.109 0.814 0.882 0.588 CA 1.406 18 residues pruned to eliminate duplicates Z: 29 39.300 2.156 0.874 0.809 0.893 0.750 CA 1.573 29 residues pruned to eliminate duplicates Z: 15 20.236 1.985 0.629 0.898 1.000 0.571 CA 1.196 15 residues pruned to eliminate duplicates Z: 14 17.965 2.064 0.427 0.938 1.000 0.923 CA 1.177 14 residues pruned to eliminate duplicates Z: 12 17.366 1.889 0.557 0.919 1.000 0.727 CA 1.254 Z: 12 4.917 1.638 0.230 0.399 0.818 0.636 CB 1.000 Z: 13 14.386 2.135 0.160 0.925 1.000 0.833 CA 1.177 13 residues pruned to eliminate duplicates Z: 12 18.476 2.042 0.456 0.813 1.000 0.909 CA 1.428 12 residues pruned to eliminate duplicates Z: 16 18.714 1.896 0.511 0.900 1.000 0.867 CA 1.205 16 residues pruned to eliminate duplicates Z: 28 24.317 2.045 0.566 0.619 0.889 0.519 CA 1.469 28 residues pruned to eliminate duplicates Z: 12 22.402 2.062 0.692 0.871 1.000 0.909 CA 1.412 12 residues pruned to eliminate duplicates Z: 14 27.617 2.071 0.830 0.907 1.000 0.846 CA 1.436 13 residues pruned to eliminate duplicates Z: 15 17.636 1.902 0.263 0.894 1.000 0.714 CB 1.408 7 residues pruned to eliminate duplicates Z: 11 25.112 1.955 1.034 0.841 1.000 0.600 CA 1.490 11 residues pruned to eliminate duplicates Z: 12 16.650 1.942 0.398 0.874 1.000 0.727 CA 1.346 12 residues pruned to eliminate duplicates Z: 19 28.582 2.057 0.780 0.824 0.944 0.611 CB 1.471 19 residues pruned to eliminate duplicates Z: 25 19.273 1.785 0.492 0.864 0.958 0.625 CB 1.130 15 residues pruned to eliminate duplicates Z: 17 10.333 1.737 0.763 0.360 0.875 0.500 CB 1.121 17 residues pruned to eliminate duplicates Z: 17 31.398 2.190 0.766 0.849 1.000 0.750 CA 1.505 17 residues pruned to eliminate duplicates Z: 10 8.594 1.547 0.397 0.890 1.000 0.778 CB 0.953 10 residues pruned to eliminate duplicates Z: 10 7.694 1.659 0.345 0.493 1.000 0.667 CA 1.158 10 residues pruned to eliminate duplicates Z: 37 38.050 2.090 0.872 0.666 0.917 0.611 CB 1.517 48 residues pruned to eliminate duplicates Z: 13 9.036 1.698 0.634 0.805 0.833 0.583 CB 0.865 Z: 17 6.446 1.539 0.655 0.303 0.688 0.312 CB 1.146 Z: 17 34.829 2.237 0.964 0.852 1.000 0.812 CA 1.466 17 residues pruned to eliminate duplicates Z: 14 20.472 1.976 0.668 0.904 0.923 0.769 CA 1.329 14 residues pruned to eliminate duplicates Z: 12 16.110 1.767 0.795 0.810 0.909 0.727 CB 1.285 13 residues pruned to eliminate duplicates Z: 35 46.782 2.201 0.861 0.821 0.971 0.647 CA 1.527 36 residues pruned to eliminate duplicates Z: 12 18.279 2.063 0.990 0.507 1.000 0.727 CB 1.333 12 residues pruned to eliminate duplicates Z: 18 9.282 1.820 0.437 0.318 0.882 0.412 CB 1.192 18 residues pruned to eliminate duplicates Z: 8 11.053 1.750 0.558 0.759 1.000 0.429 CB 1.217 Z: 13 16.326 1.845 0.685 0.761 0.917 0.500 CB 1.311 12 residues pruned to eliminate duplicates Z: 37 42.711 2.146 0.694 0.823 1.000 0.750 CA 1.480 36 residues pruned to eliminate duplicates Z: 7 11.766 1.848 0.272 0.876 1.000 1.000 CB 1.485 7 residues pruned to eliminate duplicates Z: 29 23.967 2.071 0.454 0.585 0.964 0.643 CA 1.438 29 residues pruned to eliminate duplicates Z: 14 13.773 1.970 0.264 0.928 1.000 0.923 CA 1.074 14 residues pruned to eliminate duplicates Z: 21 25.406 1.972 0.643 0.842 0.950 0.800 CB 1.375 21 residues pruned to eliminate duplicates Z: 10 6.234 1.685 0.205 0.507 0.778 0.556 CB 1.306 10 residues pruned to eliminate duplicates Z: 8 5.511 1.962 0.398 0.179 0.857 0.429 CB 1.304 Z: 9 15.146 1.735 0.711 0.901 1.000 0.750 CA 1.287 9 residues pruned to eliminate duplicates Z: 14 12.800 1.928 0.660 0.417 0.846 0.462 CB 1.429 14 residues pruned to eliminate duplicates Z: 20 11.517 1.878 0.417 0.375 0.895 0.474 CB 1.268 Z: 16 22.679 1.893 0.715 0.890 1.000 0.733 CA 1.298 16 residues pruned to eliminate duplicates Z: 27 17.938 1.735 0.393 0.859 0.962 0.808 CB 1.113 27 residues pruned to eliminate duplicates Z: 13 33.330 2.174 1.130 0.898 1.000 0.750 CB 1.486 15 residues pruned to eliminate duplicates Z: 12 21.162 2.023 0.781 0.886 1.000 0.909 CA 1.278 13 residues pruned to eliminate duplicates Z: 10 11.429 1.508 0.582 0.853 1.000 0.778 CB 1.180 8 residues pruned to eliminate duplicates Z: 7 10.836 1.842 0.605 0.787 1.000 0.667 CB 1.162 7 residues pruned to eliminate duplicates Z: 12 21.271 1.998 0.705 0.886 1.000 0.909 CA 1.358 12 residues pruned to eliminate duplicates Z: 12 7.700 1.683 0.890 0.493 0.636 0.455 CB 1.155 11 residues pruned to eliminate duplicates Z: 10 22.735 2.157 1.031 0.658 1.000 0.889 CB 1.493 Z: 14 10.150 1.906 0.569 0.358 0.846 0.538 CB 1.297 15 residues pruned to eliminate duplicates Z: 15 15.808 1.963 0.344 0.854 0.929 0.571 CA 1.274 15 residues pruned to eliminate duplicates Z: 12 18.004 1.884 0.766 0.821 1.000 0.818 CA 1.235 12 residues pruned to eliminate duplicates Z: 20 10.082 1.827 0.421 0.430 0.737 0.579 CB 1.300 40 residues pruned to eliminate duplicates Z: 6 4.462 1.514 0.420 0.538 1.000 0.800 CB 0.894 Z: 27 19.767 1.954 0.650 0.568 0.885 0.692 CB 1.272 22 residues pruned to eliminate duplicates Z: 33 20.301 2.072 0.621 0.488 0.844 0.531 CB 1.282 11 residues pruned to eliminate duplicates Z: 9 16.650 1.665 0.923 0.920 1.000 0.875 CA 1.295 Z: 26 17.601 1.779 0.340 0.846 0.960 0.800 CB 1.142 26 residues pruned to eliminate duplicates Z: 6 4.662 1.879 -0.263 0.661 1.000 0.800 CB 1.297 Z: 7 6.977 1.690 0.312 0.723 1.000 0.833 N 1.050 7 residues pruned to eliminate duplicates Z: 16 19.327 1.904 0.410 0.904 1.000 0.933 CB 1.325 15 residues pruned to eliminate duplicates Z: 26 11.081 1.800 0.230 0.380 0.920 0.480 CB 1.237 27 residues pruned to eliminate duplicates Z: 10 12.157 1.595 0.696 0.910 0.889 0.889 CB 1.195 10 residues pruned to eliminate duplicates Z: 16 34.210 2.312 0.699 0.920 1.000 0.800 CA 1.583 16 residues pruned to eliminate duplicates Z: 38 45.458 2.210 0.785 0.776 0.973 0.676 CA 1.526 38 residues pruned to eliminate duplicates Z: 11 10.516 2.035 0.371 0.548 0.900 0.400 CB 1.264 11 residues pruned to eliminate duplicates Z: 7 12.569 1.719 0.781 0.879 1.000 0.667 CB 1.215 7 residues pruned to eliminate duplicates Z: 6 6.256 1.693 0.515 0.848 1.000 1.000 CB 0.809 Z: 7 10.982 1.662 0.501 0.821 1.000 0.833 CB 1.361 7 residues pruned to eliminate duplicates Z: 10 13.893 1.620 0.768 0.917 0.889 0.667 CA 1.283 10 residues pruned to eliminate duplicates Z: 14 12.377 1.838 0.755 0.453 0.923 0.538 CB 1.210 12 residues pruned to eliminate duplicates Z: 8 5.500 1.524 0.808 0.570 0.714 0.571 CB 0.987 Z: 10 9.575 1.490 0.612 0.760 1.000 0.778 CB 1.054 10 residues pruned to eliminate duplicates Z: 38 45.716 2.198 0.745 0.791 0.973 0.757 CA 1.561 38 residues pruned to eliminate duplicates Z: 13 12.394 1.852 0.163 0.920 0.917 0.917 CA 1.276 13 residues pruned to eliminate duplicates Z: 13 20.742 2.099 0.557 0.922 1.000 1.000 CA 1.288 13 residues pruned to eliminate duplicates Z: 13 16.325 1.932 0.760 0.841 0.833 0.583 CA 1.240 13 residues pruned to eliminate duplicates Z: 8 5.583 1.766 0.396 0.484 0.714 0.714 CB 1.218 Z: 12 14.413 2.051 1.074 0.486 0.818 0.818 CB 1.266 12 residues pruned to eliminate duplicates Z: 16 15.317 1.853 0.258 0.826 0.933 0.733 CB 1.371 16 residues pruned to eliminate duplicates Z: 15 20.326 1.942 0.744 0.902 0.857 0.500 CA 1.334 15 residues pruned to eliminate duplicates Z: 14 12.544 1.945 0.105 0.927 1.000 0.923 CA 1.134 14 residues pruned to eliminate duplicates Z: 17 9.322 1.877 0.458 0.353 0.812 0.312 CB 1.229 17 residues pruned to eliminate duplicates Z: 29 16.664 1.883 0.531 0.502 0.857 0.607 CB 1.272 25 residues pruned to eliminate duplicates Z: 7 8.585 1.807 0.253 0.714 0.833 0.667 CA 1.529 7 residues pruned to eliminate duplicates Z: 15 22.362 2.134 0.646 0.839 1.000 0.714 CA 1.270 15 residues pruned to eliminate duplicates Z: 14 26.588 2.126 0.732 0.861 0.923 0.615 CA 1.594 14 residues pruned to eliminate duplicates Z: 42 29.569 2.044 0.623 0.529 0.951 0.512 CB 1.422 54 residues pruned to eliminate duplicates Z: 11 11.640 1.615 0.410 0.877 1.000 0.800 CA 1.174 11 residues pruned to eliminate duplicates Z: 6 2.928 1.254 1.166 0.295 0.800 0.600 N 0.757 Z: 20 12.727 1.735 0.432 0.442 0.947 0.526 CA 1.316 11 residues pruned to eliminate duplicates Z: 15 15.769 1.660 0.544 0.792 0.929 0.714 N 1.371 9 residues pruned to eliminate duplicates Z: 24 9.060 1.825 0.446 0.311 0.826 0.391 CB 1.069 24 residues pruned to eliminate duplicates Z: 13 29.421 2.073 0.930 0.884 1.000 0.500 CA 1.534 13 residues pruned to eliminate duplicates Z: 9 8.955 1.546 0.582 0.702 0.875 0.750 CB 1.231 9 residues pruned to eliminate duplicates Z: 11 9.847 1.747 0.493 0.748 0.800 0.600 CA 1.196 11 residues pruned to eliminate duplicates Z: 16 16.540 1.858 0.716 0.861 0.800 0.600 CA 1.230 16 residues pruned to eliminate duplicates Z: 12 19.131 2.021 0.560 0.889 1.000 0.909 CA 1.317 12 residues pruned to eliminate duplicates Z: 37 34.876 2.062 0.685 0.774 0.917 0.694 CA 1.433 37 residues pruned to eliminate duplicates Z: 8 7.829 1.639 0.492 0.810 1.000 0.571 CB 0.924 8 residues pruned to eliminate duplicates Z: 39 23.738 2.018 0.530 0.517 0.895 0.632 CB 1.370 39 residues pruned to eliminate duplicates Z: 29 23.084 2.038 0.642 0.552 0.893 0.357 CA 1.388 29 residues pruned to eliminate duplicates Z: 11 13.636 1.757 0.804 0.851 1.000 0.800 CB 1.007 11 residues pruned to eliminate duplicates Z: 21 31.577 2.088 0.686 0.803 1.000 0.700 CA 1.539 22 residues pruned to eliminate duplicates Z: 16 35.205 2.313 0.818 0.891 1.000 0.667 CA 1.555 16 residues pruned to eliminate duplicates Z: 28 27.467 2.121 0.459 0.839 0.963 0.778 CA 1.325 28 residues pruned to eliminate duplicates Z: 6 6.122 1.265 0.806 0.854 1.000 0.800 O 0.885 5 residues pruned to eliminate duplicates Z: 15 23.889 1.880 1.023 0.835 0.929 0.714 CB 1.354 15 residues pruned to eliminate duplicates Z: 10 6.182 1.476 0.460 0.821 0.889 0.667 CB 0.815 10 residues pruned to eliminate duplicates Z: 13 29.794 2.097 0.837 0.923 1.000 0.750 CA 1.569 13 residues pruned to eliminate duplicates Z: 12 9.822 1.945 0.477 0.323 0.909 0.545 CA 1.379 12 residues pruned to eliminate duplicates Z: 10 12.502 1.824 0.562 0.807 0.889 0.778 CB 1.259 10 residues pruned to eliminate duplicates Z: 11 13.704 1.708 0.509 0.829 1.000 0.700 CB 1.265 11 residues pruned to eliminate duplicates Z: 37 33.106 2.084 0.718 0.759 0.861 0.639 CA 1.421 37 residues pruned to eliminate duplicates Z: 13 23.476 2.150 0.720 0.935 1.000 0.833 CA 1.277 13 residues pruned to eliminate duplicates Z: 6 6.184 1.898 0.115 0.737 1.000 0.800 CA 1.056 6 residues pruned to eliminate duplicates Z: 15 12.826 2.001 0.707 0.402 0.857 0.643 CB 1.298 13 residues pruned to eliminate duplicates Z: 14 14.420 1.918 0.376 0.897 1.000 0.846 CA 1.085 14 residues pruned to eliminate duplicates Z: 6 5.128 1.602 0.297 0.865 1.000 0.800 CB 0.808 Z: 10 8.157 1.546 0.372 0.862 1.000 0.778 CA 0.941 10 residues pruned to eliminate duplicates Z: 7 4.990 1.612 0.276 0.680 0.833 0.667 CB 1.007 7 residues pruned to eliminate duplicates Z: 12 3.602 1.538 0.000 0.378 0.727 0.455 CB 1.106 11 residues pruned to eliminate duplicates Z: 19 8.442 1.759 0.356 0.458 0.889 0.556 CB 0.980 19 residues pruned to eliminate duplicates Z: 28 33.265 2.105 0.670 0.816 1.000 0.778 CA 1.383 28 residues pruned to eliminate duplicates Z: 10 8.800 1.551 0.260 0.883 1.000 0.889 CB 1.085 10 residues pruned to eliminate duplicates Z: 6 5.629 1.888 0.457 0.686 0.600 0.400 N 1.286 6 residues pruned to eliminate duplicates Z: 82 36.185 2.044 0.546 0.455 0.938 0.605 CB 1.419 137 residues pruned to eliminate duplicates Z: 6 3.190 1.454 0.512 0.524 0.800 0.600 CB 0.792 Z: 6 7.944 1.766 0.321 0.548 1.000 0.800 O 1.454 Z: 38 39.879 2.140 0.726 0.769 0.946 0.622 CA 1.479 38 residues pruned to eliminate duplicates Z: 17 14.807 1.844 0.629 0.425 0.938 0.688 CA 1.421 17 residues pruned to eliminate duplicates Z: 8 6.668 2.012 0.189 0.512 1.000 0.857 CB 1.041 Z: 10 16.094 1.892 0.745 0.896 0.778 0.444 CB 1.496 10 residues pruned to eliminate duplicates Z: 7 18.421 1.876 1.051 0.789 1.000 0.667 CA 1.517 Z: 7 5.705 1.530 0.383 0.468 1.000 0.333 CA 1.137 Z: 9 4.758 1.486 0.365 0.439 0.875 0.375 CB 1.008 Z: 11 4.956 1.351 0.619 0.504 0.800 0.700 CA 0.892 Z: 22 22.163 1.906 0.772 0.668 0.905 0.619 CB 1.356 24 residues pruned to eliminate duplicates Z: 9 7.216 1.489 0.477 0.772 1.000 0.750 CB 0.912 9 residues pruned to eliminate duplicates Z: 10 17.085 1.995 0.594 0.830 1.000 0.667 CB 1.347 10 residues pruned to eliminate duplicates Z: 9 10.310 1.588 0.663 0.860 1.000 0.875 CB 1.015 9 residues pruned to eliminate duplicates Z: 6 5.933 1.567 0.923 0.585 0.800 0.600 CB 1.014 Z: 41 30.555 2.024 0.668 0.530 0.950 0.625 CA 1.463 41 residues pruned to eliminate duplicates Z: 6 7.451 1.390 0.715 0.705 1.000 0.600 N 1.161 Z: 26 9.741 1.596 0.501 0.282 0.880 0.480 CB 1.182 26 residues pruned to eliminate duplicates Z: 11 6.727 1.571 0.611 0.409 0.800 0.500 CB 1.155 5 residues pruned to eliminate duplicates Z: 9 9.722 1.586 0.711 0.893 1.000 0.875 CB 0.909 6 residues pruned to eliminate duplicates Z: 15 13.446 1.911 0.074 0.880 1.000 1.000 CB 1.268 15 residues pruned to eliminate duplicates 6 1.019 1.309 0.466 0.425 1.000 0.600 CB 0.257 ? Z: 7 2.385 1.505 0.758 0.344 0.833 0.500 CB 0.523 Z: 34 23.803 1.996 0.860 0.488 0.848 0.545 CB 1.332 11 residues pruned to eliminate duplicates Z: 28 33.322 2.110 0.650 0.727 0.963 0.593 CA 1.559 28 residues pruned to eliminate duplicates Z: 42 17.254 1.951 0.403 0.385 0.878 0.634 CB 1.267 42 residues pruned to eliminate duplicates Z: 18 11.716 1.910 0.516 0.439 0.824 0.529 CA 1.270 18 residues pruned to eliminate duplicates Z: 6 4.911 1.837 -0.005 0.690 0.800 0.800 C 1.262 Z: 8 5.733 1.435 1.069 0.750 0.857 0.714 CB 0.681 6 residues pruned to eliminate duplicates Z: 26 19.000 1.765 0.538 0.831 0.880 0.640 CB 1.195 26 residues pruned to eliminate duplicates Z: 22 13.432 1.704 0.504 0.440 0.905 0.524 CA 1.344 21 residues pruned to eliminate duplicates Z: 8 7.831 1.550 0.456 0.711 0.857 0.714 CA 1.264 9 residues pruned to eliminate duplicates Z: 22 13.302 1.721 0.555 0.435 0.905 0.619 CB 1.283 22 residues pruned to eliminate duplicates Z: 44 26.045 1.976 0.606 0.513 0.907 0.488 CB 1.362 44 residues pruned to eliminate duplicates Z: 6 2.520 1.630 -0.219 0.473 0.800 0.600 CB 1.138 Z: 32 29.690 2.095 0.604 0.726 0.903 0.677 CA 1.434 32 residues pruned to eliminate duplicates Z: 24 14.474 1.843 0.524 0.580 0.826 0.652 CB 1.204 24 residues pruned to eliminate duplicates Z: 19 8.565 1.591 0.400 0.448 0.944 0.611 CB 1.012 19 residues pruned to eliminate duplicates Z: 11 12.938 2.077 0.282 0.710 1.000 0.900 CA 1.270 11 residues pruned to eliminate duplicates Z: 18 8.931 1.770 0.434 0.404 0.941 0.647 CB 1.003 28 residues pruned to eliminate duplicates Z: 8 10.477 1.660 0.452 0.903 1.000 1.000 CA 1.171 8 residues pruned to eliminate duplicates Z: 14 17.483 1.996 0.675 0.831 0.923 0.615 CB 1.181 14 residues pruned to eliminate duplicates Z: 27 20.716 1.689 0.704 0.834 0.962 0.577 CB 1.101 27 residues pruned to eliminate duplicates Z: 24 13.429 1.824 0.466 0.492 0.783 0.478 CA 1.349 24 residues pruned to eliminate duplicates Z: 6 6.949 1.400 0.720 0.746 1.000 0.800 N 1.036 Z: 9 10.439 1.751 0.457 0.670 1.000 0.750 CA 1.237 9 residues pruned to eliminate duplicates Z: 36 31.577 2.023 0.687 0.579 0.971 0.714 CA 1.492 36 residues pruned to eliminate duplicates Z: 17 29.264 2.033 0.927 0.774 0.938 0.312 CB 1.563 17 residues pruned to eliminate duplicates Z: 16 17.048 1.880 0.729 0.834 0.933 0.533 CB 1.088 16 residues pruned to eliminate duplicates Z: 8 3.070 1.617 0.646 0.488 0.857 0.571 CB 0.515 Z: 11 11.028 1.848 0.742 0.483 0.900 0.600 CA 1.225 11 residues pruned to eliminate duplicates Z: 8 8.865 1.547 1.329 0.897 1.000 0.714 CB 0.666 8 residues pruned to eliminate duplicates Z: 76 31.321 1.981 0.504 0.449 0.907 0.560 CB 1.411 76 residues pruned to eliminate duplicates Z: 27 9.203 2.014 0.294 0.299 0.731 0.423 CB 1.186 16 residues pruned to eliminate duplicates Z: 38 21.847 1.972 0.538 0.494 0.892 0.595 CA 1.335 38 residues pruned to eliminate duplicates Z: 8 8.921 1.746 1.081 0.451 0.857 0.714 CB 1.139 5 residues pruned to eliminate duplicates Z: 7 3.750 1.427 0.026 0.666 0.833 0.667 CA 1.076 Z: 9 4.119 1.570 0.197 0.506 0.750 0.625 CB 1.027 Z: 10 14.108 1.592 0.895 0.917 1.000 0.667 CA 1.100 10 residues pruned to eliminate duplicates 7 0.889 1.292 0.338 0.365 0.500 0.333 CB 0.486 ? Z: 7 3.558 1.643 0.465 0.380 0.667 0.667 CB 1.029 7 residues pruned to eliminate duplicates Z: 71 33.018 2.042 0.594 0.466 0.900 0.614 CB 1.395 119 residues pruned to eliminate duplicates Z: 31 28.865 2.055 0.821 0.659 0.933 0.700 CA 1.302 31 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.533 1.521 0.772 0.298 1.000 0.600 CA 1.151 6 residues pruned to eliminate duplicates Z: 23 10.901 1.645 0.538 0.422 0.818 0.591 CA 1.218 23 residues pruned to eliminate duplicates Z: 21 13.619 1.739 0.589 0.443 0.950 0.650 CA 1.230 21 residues pruned to eliminate duplicates Z: 22 13.219 1.725 0.556 0.464 0.905 0.667 CB 1.233 22 residues pruned to eliminate duplicates Z: 8 6.829 1.657 0.759 0.462 0.857 0.571 CB 1.074 8 residues pruned to eliminate duplicates Z: 15 9.796 1.728 0.366 0.406 1.000 0.500 CB 1.224 15 residues pruned to eliminate duplicates Z: 20 9.596 1.714 0.436 0.342 0.842 0.474 CA 1.262 20 residues pruned to eliminate duplicates Z: 9 5.321 1.529 0.859 0.296 0.875 0.500 CB 0.951 9 residues pruned to eliminate duplicates Z: 15 10.364 1.700 0.598 0.365 0.929 0.429 CA 1.270 15 residues pruned to eliminate duplicates Z: 7 11.109 1.772 0.920 0.550 1.000 0.667 CA 1.269 7 residues pruned to eliminate duplicates Z: 16 11.835 1.700 0.486 0.471 1.000 0.733 CB 1.246 16 residues pruned to eliminate duplicates Z: 21 11.709 1.712 0.482 0.415 0.950 0.500 CA 1.187 21 residues pruned to eliminate duplicates Z: 14 13.203 1.776 0.570 0.490 1.000 0.538 CA 1.326 14 residues pruned to eliminate duplicates Z: 10 10.195 1.528 0.372 0.894 1.000 0.889 CB 1.163 9 residues pruned to eliminate duplicates Z: 10 11.454 1.544 0.496 0.881 1.000 0.667 CB 1.196 10 residues pruned to eliminate duplicates Z: 24 16.404 1.717 0.282 0.830 0.913 0.609 CB 1.280 24 residues pruned to eliminate duplicates Z: 7 10.649 1.629 0.566 0.878 1.000 1.000 CB 1.237 7 residues pruned to eliminate duplicates Z: 7 9.897 1.620 0.467 0.873 1.000 1.000 CB 1.239 7 residues pruned to eliminate duplicates Z: 14 8.325 1.423 0.679 0.724 1.000 0.692 CB 0.790 14 residues pruned to eliminate duplicates Z: 12 8.646 1.550 0.278 0.706 1.000 0.909 CB 1.092 12 residues pruned to eliminate duplicates Z: 23 14.011 1.801 0.164 0.682 0.955 0.818 CB 1.263 23 residues pruned to eliminate duplicates Z: 22 16.772 1.792 0.320 0.778 0.952 0.714 CB 1.272 22 residues pruned to eliminate duplicates Z: 17 12.794 1.813 0.224 0.559 1.000 0.688 CB 1.361 17 residues pruned to eliminate duplicates Z: 15 13.610 1.873 0.481 0.746 0.786 0.643 CB 1.339 15 residues pruned to eliminate duplicates Z: 17 9.665 1.803 0.249 0.630 0.812 0.562 CB 1.168 17 residues pruned to eliminate duplicates Z: 18 13.433 1.843 0.434 0.705 0.824 0.588 CB 1.243 18 residues pruned to eliminate duplicates Z: 15 11.978 1.886 0.317 0.663 0.929 0.714 CB 1.193 15 residues pruned to eliminate duplicates Z: 14 14.474 1.872 0.528 0.755 0.923 0.615 CB 1.212 14 residues pruned to eliminate duplicates Z: 19 11.922 1.726 0.570 0.672 0.889 0.556 CB 0.995 19 residues pruned to eliminate duplicates Z: 19 18.315 1.863 0.452 0.791 1.000 0.778 CB 1.237 19 residues pruned to eliminate duplicates Z: 21 16.914 1.814 0.670 0.656 0.900 0.600 CB 1.201 21 residues pruned to eliminate duplicates Z: 12 15.534 1.942 0.605 0.835 0.909 0.545 CB 1.239 12 residues pruned to eliminate duplicates Z: 21 17.028 1.809 0.558 0.731 1.000 0.800 CB 1.097 21 residues pruned to eliminate duplicates Z: 23 15.356 1.741 0.618 0.649 0.955 0.500 CB 1.060 23 residues pruned to eliminate duplicates Z: 19 20.947 1.879 0.604 0.802 1.000 0.667 CB 1.258 19 residues pruned to eliminate duplicates Z: 21 18.062 1.829 0.518 0.754 1.000 0.700 CB 1.160 21 residues pruned to eliminate duplicates Z: 26 21.122 1.781 0.473 0.822 1.000 0.760 CB 1.218 26 residues pruned to eliminate duplicates Z: 22 16.591 1.801 0.642 0.675 0.905 0.714 CB 1.152 22 residues pruned to eliminate duplicates Z: 17 6.843 1.528 0.270 0.463 0.750 0.438 CB 1.220 13 residues pruned to eliminate duplicates Z: 8 9.595 1.660 0.519 0.696 1.000 0.286 CB 1.202 9 residues pruned to eliminate duplicates Z: 8 9.386 1.652 0.477 0.731 0.857 0.714 CA 1.378 8 residues pruned to eliminate duplicates Z: 11 11.609 1.741 0.652 0.506 1.000 0.600 CB 1.268 8 residues pruned to eliminate duplicates Z: 8 9.056 1.724 0.493 0.762 0.857 0.714 CB 1.230 8 residues pruned to eliminate duplicates Z: 13 10.483 1.696 0.449 0.484 0.917 0.500 CB 1.365 16 residues pruned to eliminate duplicates Z: 8 10.654 1.736 0.539 0.580 1.000 0.714 CB 1.395 8 residues pruned to eliminate duplicates Z: 14 6.658 1.652 0.264 0.433 0.769 0.538 CB 1.232 13 residues pruned to eliminate duplicates Z: 6 6.630 1.703 0.644 0.802 1.000 1.000 CB 0.813 Z: 7 6.152 1.623 0.232 0.808 1.000 0.833 CB 0.960 6 residues pruned to eliminate duplicates Z: 6 4.254 1.711 0.385 0.743 0.800 0.600 CB 0.808 6 residues pruned to eliminate duplicates Z: 6 5.655 1.771 0.358 0.781 1.000 0.800 CB 0.821 6 residues pruned to eliminate duplicates Z: 6 5.031 1.720 0.273 0.775 1.000 0.800 CB 0.806 6 residues pruned to eliminate duplicates Z: 9 4.309 1.556 0.091 0.720 1.000 0.750 CB 0.735 6 residues pruned to eliminate duplicates Z: 14 8.514 1.541 0.443 0.815 0.923 0.692 CB 0.875 26 residues pruned to eliminate duplicates Z: 14 5.391 1.546 0.238 0.718 0.846 0.385 CB 0.758 14 residues pruned to eliminate duplicates Z: 10 4.997 1.443 0.350 0.490 1.000 0.778 CB 0.864 10 residues pruned to eliminate duplicates Z: 7 4.891 1.532 0.356 0.337 1.000 0.667 CB 1.148 7 residues pruned to eliminate duplicates Z: 8 4.849 1.475 0.375 0.437 1.000 0.857 CA 0.964 8 residues pruned to eliminate duplicates Z: 6 6.113 1.658 0.448 0.470 1.000 1.000 CB 1.174 6 residues pruned to eliminate duplicates Z: 6 5.554 1.626 0.460 0.453 1.000 1.000 CA 1.098 6 residues pruned to eliminate duplicates Z: 16 14.415 1.651 0.537 0.762 0.867 0.800 CB 1.342 16 residues pruned to eliminate duplicates Z: 15 13.070 1.652 0.511 0.694 0.857 0.571 N 1.367 15 residues pruned to eliminate duplicates Z: 11 3.010 1.494 0.439 0.482 0.500 0.300 N 0.903 11 residues pruned to eliminate duplicates Z: 15 16.663 1.640 0.725 0.787 0.929 0.714 N 1.317 15 residues pruned to eliminate duplicates Z: 11 13.954 1.592 0.923 0.819 0.900 0.600 CB 1.214 11 residues pruned to eliminate duplicates Z: 17 14.832 1.553 0.703 0.669 1.000 0.562 N 1.200 17 residues pruned to eliminate duplicates Z: 9 14.055 1.647 0.793 0.890 1.000 0.875 CB 1.211 9 residues pruned to eliminate duplicates Z: 16 17.382 1.639 0.793 0.718 0.933 0.467 CB 1.344 16 residues pruned to eliminate duplicates Z: 15 11.451 1.507 0.680 0.675 0.929 0.571 CB 1.108 15 residues pruned to eliminate duplicates Z: 17 13.173 1.610 0.616 0.694 0.875 0.750 N 1.212 17 residues pruned to eliminate duplicates Z: 16 14.623 1.577 0.744 0.721 0.867 0.733 N 1.298 16 residues pruned to eliminate duplicates Z: 12 9.417 1.633 0.866 0.502 0.818 0.455 CB 1.136 12 residues pruned to eliminate duplicates Z: 14 15.987 1.694 0.618 0.819 0.846 0.692 CA 1.449 14 residues pruned to eliminate duplicates Z: 14 10.147 1.826 0.439 0.451 0.923 0.615 CB 1.221 Z: 6 7.250 1.811 0.633 0.622 1.000 0.400 CB 0.977 6 residues pruned to eliminate duplicates Z: 16 10.717 1.762 0.525 0.507 0.933 0.600 CB 1.096 15 residues pruned to eliminate duplicates Z: 15 13.081 1.747 0.424 0.717 1.000 0.643 CB 1.155 19 residues pruned to eliminate duplicates Z: 16 13.700 1.711 0.641 0.708 0.933 0.667 CB 1.117 16 residues pruned to eliminate duplicates Z: 26 9.521 1.648 0.475 0.403 0.880 0.640 CB 0.986 25 residues pruned to eliminate duplicates Z: 12 12.830 1.772 0.810 0.814 0.818 0.818 CB 1.122 12 residues pruned to eliminate duplicates Z: 28 15.983 1.729 0.475 0.593 1.000 0.852 CB 1.103 28 residues pruned to eliminate duplicates Z: 28 13.807 1.752 0.480 0.537 0.926 0.667 CB 1.067 28 residues pruned to eliminate duplicates Z: 23 15.180 1.767 0.544 0.621 0.909 0.636 CB 1.164 23 residues pruned to eliminate duplicates Z: 28 14.982 1.711 0.367 0.587 1.000 0.778 CB 1.133 28 residues pruned to eliminate duplicates Z: 27 15.255 1.770 0.426 0.563 0.962 0.769 CB 1.159 27 residues pruned to eliminate duplicates Z: 27 14.635 1.725 0.470 0.503 0.962 0.615 CB 1.174 21 residues pruned to eliminate duplicates Z: 11 13.570 1.797 0.725 0.796 1.000 0.700 CB 1.068 11 residues pruned to eliminate duplicates Z: 27 16.519 1.768 0.585 0.540 0.962 0.654 CB 1.156 27 residues pruned to eliminate duplicates Z: 27 16.874 1.760 0.457 0.606 1.000 0.769 CB 1.166 27 residues pruned to eliminate duplicates Z: 8 4.301 1.402 0.547 0.354 0.857 0.857 CB 1.024 8 residues pruned to eliminate duplicates Z: 9 2.716 1.251 0.390 0.186 0.750 0.625 O 1.073 9 residues pruned to eliminate duplicates Z: 10 3.857 1.442 0.459 0.232 0.778 0.556 CB 1.073 7 residues pruned to eliminate duplicates Z: 8 2.403 1.862 0.274 0.354 0.429 0.286 CA 1.045 8 residues pruned to eliminate duplicates Z: 18 7.492 2.092 0.189 0.290 0.824 0.471 CB 1.123 Z: 8 4.307 1.620 0.112 0.521 0.714 0.429 CA 1.239 6 residues pruned to eliminate duplicates Z: 6 6.269 1.526 0.773 0.407 1.000 0.600 CA 1.142 6 residues pruned to eliminate duplicates Z: 49 16.786 1.972 0.327 0.376 0.833 0.479 CB 1.268 26 residues pruned to eliminate duplicates Z: 15 18.276 1.950 0.559 0.737 0.929 0.714 CA 1.399 15 residues pruned to eliminate duplicates Z: 33 22.710 2.125 0.473 0.489 0.906 0.688 CB 1.431 35 residues pruned to eliminate duplicates Z: 12 23.160 2.056 0.763 0.887 1.000 0.545 CA 1.389 12 residues pruned to eliminate duplicates Z: 37 23.368 2.018 0.668 0.431 0.944 0.556 CB 1.315 32 residues pruned to eliminate duplicates Z: 12 21.060 1.981 0.905 0.821 0.909 0.727 CB 1.401 12 residues pruned to eliminate duplicates Z: 36 20.939 2.082 0.515 0.443 0.829 0.600 CB 1.436 36 residues pruned to eliminate duplicates Z: 32 22.624 2.140 0.501 0.503 0.903 0.613 CB 1.397 32 residues pruned to eliminate duplicates Z: 46 21.718 2.013 0.441 0.394 0.911 0.444 CB 1.370 44 residues pruned to eliminate duplicates Z: 12 22.593 2.065 0.704 0.913 1.000 0.455 CA 1.370 12 residues pruned to eliminate duplicates Z: 23 19.783 1.884 0.535 0.574 0.909 0.409 CB 1.493 23 residues pruned to eliminate duplicates Z: 38 25.642 2.012 0.785 0.461 0.919 0.486 CB 1.329 37 residues pruned to eliminate duplicates Z: 12 18.251 2.086 0.782 0.811 0.909 0.273 CB 1.243 12 residues pruned to eliminate duplicates Z: 36 24.096 2.039 0.717 0.504 0.886 0.629 CB 1.308 36 residues pruned to eliminate duplicates Z: 34 18.215 2.127 0.368 0.438 0.879 0.545 CB 1.321 34 residues pruned to eliminate duplicates Z: 52 26.337 1.987 0.567 0.417 0.922 0.686 CB 1.403 101 residues pruned to eliminate duplicates Z: 48 23.572 2.021 0.607 0.385 0.915 0.596 CB 1.307 48 residues pruned to eliminate duplicates Z: 21 12.989 1.888 0.587 0.306 0.950 0.500 CB 1.266 Z: 6 5.816 1.974 0.675 0.517 0.800 0.600 CB 0.967 6 residues pruned to eliminate duplicates Z: 36 19.440 1.943 0.479 0.368 0.971 0.686 CB 1.356 21 residues pruned to eliminate duplicates Z: 7 6.328 1.656 0.488 0.504 1.000 0.500 CA 1.044 7 residues pruned to eliminate duplicates Z: 88 44.729 2.047 0.592 0.541 0.943 0.690 CB 1.500 75 residues pruned to eliminate duplicates Z: 6 3.168 1.393 1.185 0.351 0.800 0.600 CA 0.683 6 residues pruned to eliminate duplicates Z: 40 26.158 2.036 0.679 0.476 0.897 0.641 CB 1.398 36 residues pruned to eliminate duplicates Z: 6 2.915 1.370 0.324 0.413 1.000 0.600 N 0.787 6 residues pruned to eliminate duplicates Z: 34 26.133 2.040 0.565 0.522 0.939 0.636 CA 1.484 34 residues pruned to eliminate duplicates Z: 29 25.750 1.972 0.700 0.594 0.929 0.571 CB 1.429 29 residues pruned to eliminate duplicates Z: 29 21.808 2.065 0.412 0.583 0.929 0.714 CA 1.406 29 residues pruned to eliminate duplicates Z: 31 15.315 1.970 0.636 0.381 0.767 0.633 CB 1.285 31 residues pruned to eliminate duplicates Z: 14 9.832 1.859 0.519 0.419 0.923 0.615 CB 1.138 14 residues pruned to eliminate duplicates Z: 13 9.322 1.881 0.484 0.428 0.833 0.667 CB 1.246 13 residues pruned to eliminate duplicates Z: 9 6.656 1.641 0.494 0.519 0.875 0.500 CB 1.076 9 residues pruned to eliminate duplicates Z: 53 45.743 2.130 0.711 0.663 0.942 0.596 CB 1.587 53 residues pruned to eliminate duplicates Z: 18 11.420 1.852 0.448 0.408 0.824 0.412 CB 1.381 18 residues pruned to eliminate duplicates Z: 6 9.861 1.975 1.019 0.474 0.800 0.600 CB 1.420 6 residues pruned to eliminate duplicates Z: 38 40.492 2.192 0.639 0.776 0.973 0.784 CA 1.493 38 residues pruned to eliminate duplicates Z: 47 35.906 2.078 0.615 0.658 0.935 0.717 CA 1.459 47 residues pruned to eliminate duplicates Z: 39 37.800 2.185 0.592 0.757 0.947 0.763 CA 1.480 39 residues pruned to eliminate duplicates Z: 39 39.630 2.182 0.625 0.754 0.974 0.684 CA 1.484 39 residues pruned to eliminate duplicates Z: 70 48.044 2.122 0.647 0.675 0.957 0.754 CA 1.472 70 residues pruned to eliminate duplicates Z: 80 43.416 2.108 0.601 0.610 0.886 0.582 CA 1.471 80 residues pruned to eliminate duplicates Z: 54 39.894 2.055 0.730 0.651 0.943 0.642 CA 1.420 54 residues pruned to eliminate duplicates Z: 38 44.116 2.213 0.816 0.776 0.946 0.730 CA 1.496 38 residues pruned to eliminate duplicates Z: 38 43.056 2.208 0.727 0.793 0.973 0.757 CA 1.476 38 residues pruned to eliminate duplicates Z: 38 45.310 2.185 0.752 0.800 0.973 0.757 CA 1.538 38 residues pruned to eliminate duplicates Z: 47 39.231 2.133 0.717 0.682 0.913 0.652 CA 1.464 47 residues pruned to eliminate duplicates Z: 38 43.340 2.206 0.726 0.777 0.973 0.676 CA 1.506 38 residues pruned to eliminate duplicates Z: 52 43.399 2.142 0.702 0.662 0.941 0.686 CA 1.524 52 residues pruned to eliminate duplicates Z: 67 45.091 2.125 0.579 0.660 0.939 0.712 CA 1.518 69 residues pruned to eliminate duplicates Z: 35 33.304 2.189 0.517 0.793 0.941 0.794 CA 1.414 35 residues pruned to eliminate duplicates Z: 39 44.777 2.195 0.811 0.755 0.947 0.737 CA 1.537 39 residues pruned to eliminate duplicates Z: 77 49.433 2.125 0.689 0.653 0.908 0.697 CA 1.509 77 residues pruned to eliminate duplicates Z: 38 45.189 2.217 0.756 0.783 0.946 0.649 CA 1.573 38 residues pruned to eliminate duplicates Z: 39 42.327 2.174 0.682 0.765 0.974 0.763 CA 1.524 39 residues pruned to eliminate duplicates Z: 39 41.493 2.180 0.811 0.767 0.921 0.684 CA 1.461 39 residues pruned to eliminate duplicates Z: 81 46.942 2.091 0.643 0.621 0.925 0.613 CA 1.473 81 residues pruned to eliminate duplicates Z: 41 37.681 2.146 0.703 0.721 0.900 0.600 CA 1.483 41 residues pruned to eliminate duplicates Z: 39 42.953 2.182 0.768 0.752 0.947 0.658 CA 1.523 39 residues pruned to eliminate duplicates Z: 75 43.736 2.094 0.617 0.624 0.919 0.635 CA 1.453 87 residues pruned to eliminate duplicates Z: 40 41.561 2.157 0.785 0.734 0.949 0.564 CA 1.476 40 residues pruned to eliminate duplicates Z: 63 38.251 2.047 0.634 0.595 0.903 0.629 CA 1.468 70 residues pruned to eliminate duplicates Z: 41 43.065 2.136 0.843 0.717 0.925 0.525 CA 1.537 41 residues pruned to eliminate duplicates Z: 77 50.219 2.144 0.645 0.657 0.934 0.645 CA 1.511 77 residues pruned to eliminate duplicates Z: 40 46.171 2.162 0.768 0.743 0.949 0.692 CA 1.640 40 residues pruned to eliminate duplicates Z: 39 43.363 2.184 0.732 0.766 0.974 0.632 CA 1.508 39 residues pruned to eliminate duplicates Z: 40 44.157 2.158 0.756 0.761 0.949 0.692 CA 1.560 40 residues pruned to eliminate duplicates Z: 38 43.574 2.194 0.782 0.784 0.973 0.703 CA 1.467 38 residues pruned to eliminate duplicates Z: 39 43.502 2.187 0.745 0.760 0.974 0.684 CA 1.507 39 residues pruned to eliminate duplicates Z: 39 44.914 2.183 0.871 0.737 0.921 0.684 CA 1.565 39 residues pruned to eliminate duplicates Z: 13 19.046 2.155 0.475 0.919 1.000 0.750 CA 1.219 13 residues pruned to eliminate duplicates Z: 46 26.977 1.998 0.653 0.505 0.867 0.556 CB 1.398 46 residues pruned to eliminate duplicates Z: 37 26.846 2.079 0.523 0.531 0.889 0.556 CA 1.542 37 residues pruned to eliminate duplicates Z: 32 21.756 2.027 0.333 0.527 0.968 0.581 CA 1.456 32 residues pruned to eliminate duplicates Z: 17 18.740 2.117 0.513 0.684 1.000 0.688 CA 1.236 17 residues pruned to eliminate duplicates Z: 41 26.871 2.017 0.636 0.529 0.875 0.625 CA 1.431 41 residues pruned to eliminate duplicates Z: 42 29.129 2.072 0.598 0.555 0.951 0.634 CA 1.370 42 residues pruned to eliminate duplicates Z: 41 26.547 2.054 0.530 0.530 0.950 0.625 CA 1.364 41 residues pruned to eliminate duplicates Z: 30 24.290 2.013 0.605 0.556 0.966 0.759 CA 1.370 30 residues pruned to eliminate duplicates Z: 29 20.724 2.066 0.427 0.536 0.893 0.607 CA 1.437 29 residues pruned to eliminate duplicates Z: 31 20.469 2.043 0.468 0.510 0.967 0.600 CA 1.277 31 residues pruned to eliminate duplicates Z: 29 24.832 2.055 0.651 0.594 0.929 0.679 CA 1.362 29 residues pruned to eliminate duplicates Z: 40 27.210 2.039 0.610 0.506 0.923 0.564 CA 1.429 40 residues pruned to eliminate duplicates Z: 36 22.606 1.915 0.743 0.468 0.914 0.600 CA 1.293 36 residues pruned to eliminate duplicates Z: 60 30.654 1.974 0.721 0.444 0.898 0.508 CA 1.385 60 residues pruned to eliminate duplicates Z: 11 16.594 2.193 0.785 0.488 0.900 0.700 CA 1.507 11 residues pruned to eliminate duplicates Z: 10 19.969 2.177 0.996 0.583 0.889 0.667 CB 1.591 10 residues pruned to eliminate duplicates Z: 13 22.188 2.072 1.039 0.495 1.000 0.500 CB 1.524 13 residues pruned to eliminate duplicates Z: 13 15.487 2.003 0.742 0.457 0.917 0.500 CB 1.461 13 residues pruned to eliminate duplicates Z: 12 14.505 2.115 0.858 0.493 0.818 0.636 CB 1.369 12 residues pruned to eliminate duplicates Z: 43 27.007 2.019 0.584 0.498 0.905 0.619 CB 1.443 43 residues pruned to eliminate duplicates Z: 41 30.599 2.041 0.724 0.525 0.925 0.550 CA 1.450 40 residues pruned to eliminate duplicates Z: 6 4.499 1.883 0.310 0.336 0.800 0.800 CA 1.221 6 residues pruned to eliminate duplicates Z: 42 30.763 2.077 0.763 0.506 0.878 0.610 CA 1.485 44 residues pruned to eliminate duplicates Z: 6 4.493 1.596 0.584 0.376 1.000 0.000 N 0.907 6 residues pruned to eliminate duplicates Z: 51 35.819 2.014 0.766 0.534 0.940 0.600 CA 1.466 40 residues pruned to eliminate duplicates Z: 7 11.748 1.871 1.058 0.416 1.000 0.500 CA 1.360 7 residues pruned to eliminate duplicates Z: 10 18.036 2.134 0.786 0.603 1.000 0.889 CB 1.430 10 residues pruned to eliminate duplicates Z: 11 15.524 2.064 0.729 0.498 1.000 0.800 CB 1.379 11 residues pruned to eliminate duplicates Z: 13 14.469 1.887 1.040 0.505 0.917 0.750 CB 1.178 13 residues pruned to eliminate duplicates Z: 11 21.635 2.059 1.222 0.586 1.000 0.700 CB 1.376 11 residues pruned to eliminate duplicates Z: 17 21.212 1.915 0.545 0.751 1.000 0.750 CB 1.433 17 residues pruned to eliminate duplicates Z: 22 25.808 2.033 0.774 0.663 0.905 0.714 CB 1.484 21 residues pruned to eliminate duplicates Z: 15 25.513 1.925 0.983 0.867 1.000 0.786 CA 1.308 15 residues pruned to eliminate duplicates Z: 20 24.812 2.024 0.768 0.699 0.947 0.684 CB 1.401 20 residues pruned to eliminate duplicates Z: 14 24.711 2.078 0.874 0.855 0.923 0.615 CB 1.408 14 residues pruned to eliminate duplicates Z: 18 29.276 2.117 0.917 0.803 0.941 0.765 CA 1.426 18 residues pruned to eliminate duplicates Z: 14 27.741 2.040 1.008 0.895 1.000 0.923 CA 1.347 14 residues pruned to eliminate duplicates Z: 21 28.212 2.044 0.978 0.652 0.950 0.600 CB 1.425 21 residues pruned to eliminate duplicates Z: 23 19.500 1.927 0.822 0.562 0.773 0.500 CB 1.442 23 residues pruned to eliminate duplicates Z: 22 23.895 2.034 0.901 0.629 0.905 0.619 CB 1.320 22 residues pruned to eliminate duplicates Z: 23 22.526 1.954 0.980 0.563 0.818 0.636 CB 1.427 23 residues pruned to eliminate duplicates Z: 20 27.527 2.105 0.960 0.696 0.895 0.737 CB 1.430 20 residues pruned to eliminate duplicates Z: 28 17.001 1.921 0.826 0.491 0.815 0.556 CB 1.155 28 residues pruned to eliminate duplicates Z: 20 26.528 2.058 1.011 0.671 0.895 0.632 CB 1.403 20 residues pruned to eliminate duplicates Z: 34 28.013 1.972 0.861 0.575 0.909 0.545 CB 1.360 34 residues pruned to eliminate duplicates Z: 7 5.150 1.541 0.976 0.239 1.000 0.333 CB 0.934 7 residues pruned to eliminate duplicates Z: 25 15.576 1.956 0.464 0.410 0.875 0.500 CB 1.393 25 residues pruned to eliminate duplicates Z: 6 5.025 2.101 0.274 0.281 0.800 0.400 CB 1.344 6 residues pruned to eliminate duplicates Z: 13 10.460 1.952 0.725 0.307 0.833 0.583 CA 1.335 13 residues pruned to eliminate duplicates Z: 7 3.618 1.937 0.138 0.257 0.833 0.500 CA 1.062 7 residues pruned to eliminate duplicates Z: 23 13.582 2.047 0.347 0.323 0.864 0.500 CB 1.478 23 residues pruned to eliminate duplicates Z: 12 7.597 1.984 0.433 0.323 0.727 0.273 CB 1.345 12 residues pruned to eliminate duplicates Z: 23 11.655 1.945 0.455 0.367 0.773 0.364 CB 1.311 23 residues pruned to eliminate duplicates Z: 6 3.393 1.560 0.430 0.453 0.800 0.800 CA 0.892 6 residues pruned to eliminate duplicates Z: 12 10.687 2.036 0.442 0.432 0.818 0.545 CB 1.438 12 residues pruned to eliminate duplicates Z: 6 4.046 1.742 0.899 0.386 1.000 0.600 CA 0.617 6 residues pruned to eliminate duplicates Z: 6 5.245 1.586 0.622 0.435 1.000 0.600 N 0.975 6 residues pruned to eliminate duplicates Z: 8 6.969 1.587 0.376 0.763 1.000 0.571 CB 0.955 8 residues pruned to eliminate duplicates Z: 6 3.171 1.557 0.445 0.471 0.600 0.400 CB 1.082 6 residues pruned to eliminate duplicates Z: 7 5.779 1.707 0.520 0.814 1.000 0.667 CB 0.692 7 residues pruned to eliminate duplicates Z: 8 5.900 1.686 0.593 0.825 0.857 0.714 CB 0.731 8 residues pruned to eliminate duplicates 264 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 22 D: 27 E: 13 F: 15 G: 44 H: 49 I: 38 J: 44 CC for partial structure against native data = 32.71 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.440, Connect. = 0.695 for dens.mod. cycle 1 = 0.300, Contrast = 0.514, Connect. = 0.726 for dens.mod. cycle 2 = 0.301, Contrast = 0.601, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.609, Connect. = 0.757 for dens.mod. cycle 4 = 0.301, Contrast = 0.619, Connect. = 0.760 for dens.mod. cycle 5 = 0.301, Contrast = 0.625, Connect. = 0.761 for dens.mod. cycle 6 = 0.301, Contrast = 0.630, Connect. = 0.763 for dens.mod. cycle 7 = 0.301, Contrast = 0.632, Connect. = 0.764 for dens.mod. cycle 8 = 0.301, Contrast = 0.634, Connect. = 0.765 for dens.mod. cycle 9 = 0.300, Contrast = 0.635, Connect. = 0.766 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.87 - 3.83 - 3.34 - 3.02 - 2.80 - 2.63 - 2.50 - 2.39 - 2.29 - 2.20 0.713 0.737 0.699 0.664 0.634 0.645 0.639 0.582 0.537 0.511 0.862 0.894 0.847 0.809 0.781 0.804 0.794 0.731 0.669 0.628 N 2268 2279 2240 2321 2260 2274 2199 2255 2375 2133 Estimated mean FOM = 0.636 Pseudo-free CC = 66.37 % Best trace (cycle 3 with CC 39.33%) was saved as ./1vlm-2.2-parrot-hancs/1vlm-2.2-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 3.5 - FFTs and peak-searches 8.8 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 521.2 - Tripeptide search 4486.3 - Chain tracing 0.0 - NCS analysis 11.8 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:20:39 Total time: 5032.35 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 84.28 Used memory is bytes: 16227120