++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:38:14 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: ./1vmi-2.3-parrot-hancs/1vmi-2.3-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vmi-2.3-parrot-hancs/1vmi-2.3-parrot-hancs.ins Phases from ./1vmi-2.3-parrot-hancs/1vmi-2.3-parrot-hancs.phi Native data from ./1vmi-2.3-parrot-hancs/1vmi-2.3-parrot-hancs.hkl Listing output to ./1vmi-2.3-parrot-hancs/1vmi-2.3-parrot-hancs.lst Phases output to ./1vmi-2.3-parrot-hancs/1vmi-2.3-parrot-hancs.phs Poly-Ala trace output to ./1vmi-2.3-parrot-hancs/1vmi-2.3-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 63 2 2 Allowed origin shift code: 10 20735 Reflections read from file ./1vmi-2.3-parrot-hancs/1vmi-2.3-parrot-hancs.phi 20735 Reflections read from file ./1vmi-2.3-parrot-hancs/1vmi-2.3-parrot-hancs.hkl 20735 Unique data, highest resolution = 2.320 Angstroms Anisotropic scaling: intensities multiplied by -0.000025h^2 -0.000025k^2 +0.000021l^2 +0.000000kl +0.000000hl -0.000025hk 20 Reflections with d > 2.520 and 0 in range 2.520 > d > 2.320 added Density sharpening factor set to 0.27 Fourier grid = 128 x 128 x 57 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.699 = 0.300, Contrast = 0.692, Connect. = 0.764 for dens.mod. cycle 1 = 0.300, Contrast = 0.720, Connect. = 0.746 for dens.mod. cycle 2 = 0.300, Contrast = 0.810, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.822, Connect. = 0.766 for dens.mod. cycle 4 = 0.300, Contrast = 0.825, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.827, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.827, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.829, Connect. = 0.771 for dens.mod. cycle 8 = 0.300, Contrast = 0.828, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.829, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1167 peaks > 0.5 sigma used to seed fragment search Space for about 495 unique residues taking solvent into account 300 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 22.333 1.865 0.725 0.903 0.933 0.733 CB 1.369 B: 7 10.586 1.920 0.213 0.832 1.000 0.667 CB 1.393 C: 12 21.400 2.095 0.504 0.902 1.000 0.909 CB 1.462 7 residues pruned to eliminate duplicates D: 26 22.841 1.819 0.798 0.719 0.880 0.440 CB 1.302 E: 14 9.609 1.855 0.655 0.247 0.769 0.462 O 1.510 F: 15 23.057 1.989 0.678 0.925 1.000 0.857 CB 1.295 G: 15 28.366 1.973 0.822 0.909 0.929 0.929 CB 1.611 16 residues pruned to eliminate duplicates H: 14 25.103 1.981 1.105 0.913 1.000 0.846 CB 1.181 I: 15 28.186 2.024 0.942 0.927 0.929 0.857 CB 1.447 14 residues pruned to eliminate duplicates J: 16 26.321 1.963 0.831 0.917 1.000 0.867 CB 1.334 16 residues pruned to eliminate duplicates K: 13 22.819 1.919 0.937 0.870 1.000 0.667 CB 1.294 12 residues pruned to eliminate duplicates L: 15 26.750 2.022 1.068 0.920 0.929 0.786 CB 1.296 15 residues pruned to eliminate duplicates M: 14 21.029 1.993 0.600 0.934 1.000 0.923 CB 1.276 14 residues pruned to eliminate duplicates N: 14 25.209 1.988 1.414 0.937 0.923 0.615 CB 1.098 14 residues pruned to eliminate duplicates O: 15 21.700 1.973 0.767 0.897 0.929 0.714 CB 1.282 15 residues pruned to eliminate duplicates P: 15 16.387 1.958 0.717 0.802 0.929 0.714 CB 1.077 15 residues pruned to eliminate duplicates Q: 25 32.126 1.913 0.878 0.778 1.000 0.667 CB 1.429 26 residues pruned to eliminate duplicates R: 15 23.290 1.947 0.773 0.888 1.000 0.714 CB 1.300 15 residues pruned to eliminate duplicates S: 14 22.166 1.835 0.858 0.872 0.923 0.923 CA 1.424 T: 13 15.902 1.950 0.482 0.922 1.000 1.000 CB 1.117 13 residues pruned to eliminate duplicates U: 16 24.244 1.750 0.849 0.901 1.000 0.800 CB 1.381 16 residues pruned to eliminate duplicates V: 26 18.082 1.837 0.723 0.535 0.880 0.840 CB 1.255 12 residues pruned to eliminate duplicates W: 16 21.872 1.916 0.745 0.669 1.000 0.667 CB 1.445 14 residues pruned to eliminate duplicates X: 7 7.538 1.833 0.403 0.498 0.833 0.667 N 1.439 Y: 17 12.630 1.722 0.843 0.847 0.938 0.812 CB 0.788 Z: 8 18.476 1.986 0.741 0.801 1.000 0.571 CB 1.553 Z: 16 17.884 1.905 0.530 0.816 0.933 0.733 CB 1.289 16 residues pruned to eliminate duplicates Z: 21 22.404 1.858 0.996 0.584 0.900 0.550 CB 1.384 14 residues pruned to eliminate duplicates Z: 15 19.296 1.908 0.845 0.856 1.000 0.929 CB 1.080 17 residues pruned to eliminate duplicates Z: 9 13.775 1.753 1.271 0.552 1.000 0.625 CB 1.163 9 residues pruned to eliminate duplicates Z: 15 24.197 1.967 0.566 0.897 1.000 0.857 CB 1.503 15 residues pruned to eliminate duplicates Z: 7 7.377 1.740 0.659 0.469 1.000 0.667 CB 1.076 Z: 13 8.303 1.762 0.606 0.326 0.833 0.583 CB 1.231 Z: 30 25.349 1.892 0.828 0.633 0.862 0.552 CB 1.393 30 residues pruned to eliminate duplicates Z: 13 16.277 1.892 0.247 0.933 1.000 1.000 O 1.390 13 residues pruned to eliminate duplicates Z: 23 19.186 1.795 0.662 0.585 0.909 0.727 CB 1.391 16 residues pruned to eliminate duplicates Z: 11 19.574 1.803 1.051 0.832 1.000 0.700 CB 1.256 13 residues pruned to eliminate duplicates Z: 13 13.886 1.755 0.534 0.793 0.917 0.833 CB 1.256 13 residues pruned to eliminate duplicates Z: 9 4.546 1.675 0.308 0.254 0.875 0.625 CB 1.113 9 residues pruned to eliminate duplicates Z: 13 16.376 1.841 0.625 0.592 1.000 0.917 CB 1.447 Z: 21 11.676 1.820 0.553 0.412 0.900 0.450 CB 1.126 25 residues pruned to eliminate duplicates Z: 24 18.977 1.877 0.603 0.622 0.913 0.739 CB 1.284 24 residues pruned to eliminate duplicates Z: 16 17.117 1.890 0.840 0.774 0.867 0.600 CB 1.151 16 residues pruned to eliminate duplicates Z: 14 15.602 1.663 0.423 0.832 1.000 0.846 O 1.373 14 residues pruned to eliminate duplicates Z: 16 25.618 1.930 0.759 0.889 1.000 0.933 CB 1.402 15 residues pruned to eliminate duplicates Z: 13 20.214 1.847 0.938 0.827 0.917 0.667 CB 1.340 13 residues pruned to eliminate duplicates Z: 6 7.129 1.716 0.057 0.884 1.000 1.000 CB 1.270 Z: 9 12.172 1.943 0.800 0.909 1.000 0.500 CB 0.873 9 residues pruned to eliminate duplicates Z: 15 33.104 2.047 1.129 0.889 1.000 0.929 CB 1.462 15 residues pruned to eliminate duplicates Z: 15 29.993 1.938 1.098 0.907 1.000 0.857 CB 1.401 15 residues pruned to eliminate duplicates Z: 15 27.995 2.001 0.767 0.926 1.000 0.929 CB 1.484 15 residues pruned to eliminate duplicates Z: 11 5.496 1.553 0.835 0.266 0.700 0.300 CB 1.137 Z: 8 10.047 1.832 0.695 0.582 1.000 0.714 CB 1.131 Z: 10 8.595 1.791 0.684 0.685 0.778 0.444 CB 1.031 10 residues pruned to eliminate duplicates Z: 14 19.911 1.913 0.740 0.900 1.000 0.846 CB 1.185 14 residues pruned to eliminate duplicates Z: 12 14.471 1.914 0.431 0.659 1.000 0.727 CB 1.375 13 residues pruned to eliminate duplicates Z: 25 30.036 1.897 0.718 0.795 1.000 0.625 CB 1.453 25 residues pruned to eliminate duplicates Z: 7 7.317 1.641 1.532 0.392 0.667 0.500 CB 1.209 11 residues pruned to eliminate duplicates Z: 13 17.737 1.783 0.886 0.864 0.917 0.583 CB 1.217 Z: 13 23.329 1.944 0.802 0.926 1.000 0.917 CB 1.349 13 residues pruned to eliminate duplicates Z: 21 13.301 1.798 0.603 0.486 0.800 0.550 CB 1.308 21 residues pruned to eliminate duplicates Z: 10 6.402 1.820 0.241 0.373 0.889 0.556 CB 1.217 10 residues pruned to eliminate duplicates Z: 8 4.945 1.621 0.600 0.619 0.714 0.429 CB 0.902 8 residues pruned to eliminate duplicates Z: 7 7.931 1.806 0.516 0.860 0.833 0.667 CB 1.043 7 residues pruned to eliminate duplicates Z: 15 18.489 1.946 0.797 0.897 0.857 0.429 CB 1.180 15 residues pruned to eliminate duplicates Z: 11 16.040 1.844 1.120 0.877 0.900 0.400 CB 1.047 11 residues pruned to eliminate duplicates Z: 15 32.607 1.967 1.023 0.914 1.000 0.929 CB 1.549 15 residues pruned to eliminate duplicates Z: 13 22.550 1.829 0.831 0.905 1.000 0.917 CB 1.384 13 residues pruned to eliminate duplicates Z: 8 12.956 1.985 1.078 0.447 1.000 1.000 CB 1.254 Z: 6 9.179 1.704 0.275 0.832 1.000 0.600 CB 1.418 Z: 11 18.278 1.893 0.357 0.901 1.000 0.900 O 1.605 11 residues pruned to eliminate duplicates Z: 10 11.821 1.791 0.804 0.761 0.778 0.556 CB 1.244 10 residues pruned to eliminate duplicates Z: 8 5.139 1.615 0.402 0.310 0.857 0.286 CB 1.235 8 residues pruned to eliminate duplicates Z: 7 13.856 1.782 0.970 0.818 0.833 0.667 CB 1.467 7 residues pruned to eliminate duplicates Z: 13 13.441 1.648 0.463 0.906 0.917 0.917 CB 1.249 6 residues pruned to eliminate duplicates Z: 14 24.331 1.942 0.667 0.905 1.000 0.923 CB 1.483 14 residues pruned to eliminate duplicates Z: 15 33.513 2.015 1.031 0.901 1.000 0.929 CB 1.563 15 residues pruned to eliminate duplicates Z: 10 10.943 1.725 0.741 0.475 0.889 0.556 O 1.401 11 residues pruned to eliminate duplicates Z: 7 8.935 1.744 0.885 0.560 0.833 0.500 CA 1.257 6 residues pruned to eliminate duplicates Z: 12 22.626 2.060 0.892 0.898 1.000 0.818 CB 1.253 12 residues pruned to eliminate duplicates Z: 12 20.970 1.877 0.716 0.910 1.000 1.000 CB 1.392 12 residues pruned to eliminate duplicates Z: 7 3.414 1.747 0.413 0.360 0.667 0.333 N 0.984 Z: 19 8.962 1.675 0.745 0.276 0.889 0.500 CB 1.048 19 residues pruned to eliminate duplicates Z: 8 17.802 1.939 0.708 0.849 1.000 0.571 CB 1.507 8 residues pruned to eliminate duplicates Z: 12 12.867 1.705 1.077 0.854 0.818 0.545 CB 0.989 12 residues pruned to eliminate duplicates Z: 17 20.848 1.736 0.694 0.905 0.938 0.875 CB 1.345 17 residues pruned to eliminate duplicates Z: 11 20.918 1.919 0.552 0.893 1.000 0.700 CB 1.594 11 residues pruned to eliminate duplicates Z: 10 15.123 1.830 0.526 0.859 1.000 0.889 O 1.327 10 residues pruned to eliminate duplicates Z: 12 18.281 1.697 1.148 0.907 1.000 0.636 CB 1.075 10 residues pruned to eliminate duplicates Z: 25 18.273 1.789 0.515 0.700 0.917 0.583 CB 1.251 25 residues pruned to eliminate duplicates Z: 7 8.321 1.767 0.373 0.666 1.000 0.667 CB 1.201 7 residues pruned to eliminate duplicates Z: 19 18.228 1.665 0.657 0.919 1.000 0.944 CB 1.098 13 residues pruned to eliminate duplicates Z: 11 23.843 1.969 0.914 0.874 1.000 0.600 CB 1.456 11 residues pruned to eliminate duplicates Z: 15 21.806 1.780 0.921 0.831 0.929 0.643 CB 1.380 15 residues pruned to eliminate duplicates Z: 36 29.442 1.965 0.744 0.714 0.943 0.714 CB 1.268 36 residues pruned to eliminate duplicates Z: 7 5.653 1.751 0.314 0.558 0.833 0.667 CB 1.138 7 residues pruned to eliminate duplicates Z: 10 13.433 1.598 0.789 0.908 1.000 0.889 CB 1.113 10 residues pruned to eliminate duplicates Z: 14 19.399 1.929 0.818 0.881 1.000 0.462 CB 1.111 14 residues pruned to eliminate duplicates Z: 6 2.024 1.379 0.366 0.388 0.600 0.600 O 0.902 Z: 13 26.621 1.967 1.029 0.921 1.000 0.917 CB 1.355 14 residues pruned to eliminate duplicates Z: 15 16.090 1.626 0.807 0.900 1.000 0.857 CB 1.045 15 residues pruned to eliminate duplicates Z: 16 22.008 1.850 0.604 0.885 1.000 0.867 CB 1.382 16 residues pruned to eliminate duplicates Z: 11 16.339 1.919 0.790 0.791 0.900 0.700 CB 1.294 11 residues pruned to eliminate duplicates Z: 13 10.329 1.728 0.666 0.444 0.833 0.333 CB 1.316 13 residues pruned to eliminate duplicates Z: 15 27.641 1.978 0.930 0.891 1.000 0.786 CB 1.391 15 residues pruned to eliminate duplicates Z: 13 16.330 1.892 0.769 0.895 1.000 0.917 CB 1.009 13 residues pruned to eliminate duplicates Z: 17 22.717 1.740 0.869 0.913 0.938 0.938 CB 1.319 17 residues pruned to eliminate duplicates Z: 8 5.880 1.400 0.918 0.535 0.857 0.429 N 0.933 7 residues pruned to eliminate duplicates Z: 22 17.870 1.960 0.799 0.597 0.762 0.714 CB 1.323 21 residues pruned to eliminate duplicates Z: 16 25.630 1.951 0.725 0.909 1.000 0.867 CB 1.396 16 residues pruned to eliminate duplicates Z: 16 5.676 1.585 0.376 0.350 0.800 0.467 CB 0.988 Z: 9 12.062 1.719 0.624 0.868 1.000 0.875 CB 1.117 9 residues pruned to eliminate duplicates Z: 9 3.479 1.636 0.072 0.378 0.625 0.375 N 1.277 Z: 6 6.958 1.697 0.465 0.765 1.000 0.600 CB 0.990 9 residues pruned to eliminate duplicates Z: 10 3.572 1.462 0.193 0.259 0.889 0.333 CB 1.013 Z: 28 14.295 1.785 1.037 0.469 0.778 0.556 CB 1.004 33 residues pruned to eliminate duplicates Z: 8 4.522 1.505 1.014 0.427 0.714 0.571 CB 0.852 8 residues pruned to eliminate duplicates Z: 17 9.313 1.708 0.634 0.479 0.875 0.500 CB 0.973 9 residues pruned to eliminate duplicates Z: 16 25.154 1.908 0.970 0.930 1.000 0.733 CB 1.209 16 residues pruned to eliminate duplicates Z: 13 17.613 1.714 0.855 0.894 1.000 0.500 CB 1.148 14 residues pruned to eliminate duplicates Z: 15 11.621 1.729 0.713 0.823 0.714 0.429 CB 1.109 15 residues pruned to eliminate duplicates Z: 9 15.155 1.840 0.928 0.728 0.875 0.625 CB 1.406 9 residues pruned to eliminate duplicates Z: 11 10.388 1.726 0.883 0.664 0.700 0.700 CB 1.240 7 residues pruned to eliminate duplicates Z: 16 17.583 1.788 0.582 0.630 1.000 0.667 CB 1.420 16 residues pruned to eliminate duplicates Z: 10 3.994 1.517 0.189 0.352 0.667 0.222 O 1.300 Z: 8 11.536 1.577 0.799 0.773 1.000 0.429 CB 1.208 Z: 9 13.450 1.663 0.717 0.851 0.875 0.750 CB 1.408 9 residues pruned to eliminate duplicates Z: 40 24.128 1.918 0.633 0.543 0.897 0.692 CB 1.319 38 residues pruned to eliminate duplicates Z: 14 15.855 1.944 0.883 0.910 1.000 0.462 CB 0.852 14 residues pruned to eliminate duplicates Z: 17 8.125 1.594 0.554 0.305 0.750 0.438 CA 1.359 14 residues pruned to eliminate duplicates Z: 17 26.988 1.710 1.125 0.876 1.000 0.750 CB 1.349 17 residues pruned to eliminate duplicates Z: 12 11.902 1.655 0.667 0.837 1.000 0.727 CB 0.973 12 residues pruned to eliminate duplicates Z: 13 4.728 1.437 0.617 0.222 0.750 0.417 N 1.086 13 residues pruned to eliminate duplicates Z: 6 8.353 1.577 0.655 0.801 1.000 0.800 O 1.101 6 residues pruned to eliminate duplicates Z: 7 6.923 1.708 0.522 0.804 0.833 0.500 CB 1.001 6 residues pruned to eliminate duplicates Z: 60 43.815 1.970 0.916 0.668 0.949 0.508 CB 1.363 66 residues pruned to eliminate duplicates Z: 19 21.138 1.671 0.986 0.926 1.000 0.722 CB 1.053 19 residues pruned to eliminate duplicates Z: 13 14.928 1.709 0.462 0.859 0.917 0.750 CB 1.384 13 residues pruned to eliminate duplicates Z: 53 25.488 1.879 0.890 0.528 0.808 0.538 CB 1.200 55 residues pruned to eliminate duplicates Z: 7 8.540 1.720 0.947 0.490 0.667 0.167 N 1.577 7 residues pruned to eliminate duplicates Z: 14 18.282 1.721 0.649 0.896 0.923 0.692 CB 1.387 12 residues pruned to eliminate duplicates Z: 11 22.814 2.043 1.030 0.926 1.000 0.400 CB 1.220 11 residues pruned to eliminate duplicates Z: 13 14.225 1.781 0.627 0.408 1.000 0.750 N 1.561 13 residues pruned to eliminate duplicates Z: 16 18.925 1.575 0.874 0.890 1.000 0.533 N 1.191 19 residues pruned to eliminate duplicates Z: 13 6.392 1.635 0.377 0.389 0.750 0.500 CB 1.229 14 residues pruned to eliminate duplicates Z: 28 11.078 1.706 0.319 0.478 0.889 0.519 CB 1.090 38 residues pruned to eliminate duplicates Z: 6 15.218 1.872 0.918 0.844 1.000 0.400 N 1.410 6 residues pruned to eliminate duplicates Z: 10 3.574 1.503 0.455 0.386 0.778 0.444 CB 0.790 Z: 10 17.589 1.952 0.986 0.900 1.000 1.000 CB 1.080 10 residues pruned to eliminate duplicates Z: 17 22.371 1.708 0.854 0.925 1.000 0.688 CB 1.239 22 residues pruned to eliminate duplicates Z: 15 24.865 1.989 0.772 0.892 0.929 0.571 CB 1.459 15 residues pruned to eliminate duplicates Z: 19 11.222 1.726 0.344 0.449 0.889 0.333 CB 1.352 19 residues pruned to eliminate duplicates Z: 11 9.244 1.772 0.625 0.581 0.900 0.300 CB 1.043 Z: 18 16.862 1.638 0.928 0.925 0.824 0.647 CB 1.103 18 residues pruned to eliminate duplicates Z: 19 17.951 1.665 0.710 0.878 0.889 0.778 CB 1.213 19 residues pruned to eliminate duplicates Z: 16 20.511 1.788 0.825 0.916 1.000 0.400 CB 1.146 16 residues pruned to eliminate duplicates Z: 13 9.007 1.682 0.411 0.572 0.917 0.667 CB 1.115 6 residues pruned to eliminate duplicates Z: 19 18.758 1.604 0.685 0.872 0.944 0.611 N 1.262 19 residues pruned to eliminate duplicates Z: 11 7.609 1.617 0.306 0.698 1.000 0.900 CB 0.951 11 residues pruned to eliminate duplicates Z: 11 13.841 1.904 0.807 0.618 0.900 0.800 CB 1.264 11 residues pruned to eliminate duplicates Z: 17 25.051 1.752 0.906 0.910 1.000 0.500 CB 1.329 17 residues pruned to eliminate duplicates Z: 17 17.212 1.592 0.651 0.869 1.000 0.812 CB 1.196 17 residues pruned to eliminate duplicates Z: 6 4.893 1.687 0.596 0.596 0.800 0.800 CB 0.927 Z: 14 20.660 1.768 1.026 0.912 0.846 0.462 CB 1.339 14 residues pruned to eliminate duplicates Z: 15 29.642 1.933 1.205 0.878 1.000 0.500 CB 1.349 15 residues pruned to eliminate duplicates Z: 15 22.466 1.939 0.569 0.855 1.000 0.714 CB 1.456 15 residues pruned to eliminate duplicates Z: 14 28.336 1.996 1.273 0.915 1.000 0.615 CB 1.224 13 residues pruned to eliminate duplicates Z: 11 3.633 1.434 0.454 0.310 0.600 0.400 CB 1.134 Z: 7 7.402 1.695 0.416 0.824 0.833 0.667 CB 1.141 9 residues pruned to eliminate duplicates Z: 7 6.337 1.807 0.936 0.391 0.667 0.667 CB 1.245 7 residues pruned to eliminate duplicates Z: 8 3.489 1.623 0.544 0.288 0.571 0.429 N 1.169 9 residues pruned to eliminate duplicates Z: 13 16.099 1.924 0.800 0.861 1.000 0.667 CB 0.986 13 residues pruned to eliminate duplicates Z: 13 8.461 1.858 0.415 0.443 0.667 0.333 CB 1.478 13 residues pruned to eliminate duplicates 6 0.989 1.392 1.106 0.291 0.600 0.400 CB 0.318 ? Z: 25 14.483 1.560 0.874 0.560 0.833 0.583 CB 1.144 31 residues pruned to eliminate duplicates Z: 15 12.985 1.660 0.743 0.933 0.929 0.929 CB 0.901 15 residues pruned to eliminate duplicates Z: 12 21.007 1.984 0.910 0.898 1.000 0.909 CB 1.196 12 residues pruned to eliminate duplicates Z: 12 2.510 1.274 0.351 0.361 0.636 0.273 CB 0.802 Z: 16 27.334 1.910 1.166 0.835 0.933 0.867 CB 1.369 16 residues pruned to eliminate duplicates Z: 24 20.115 1.857 0.814 0.703 0.913 0.696 CB 1.133 24 residues pruned to eliminate duplicates Z: 12 12.678 1.779 0.634 0.821 0.909 0.727 CB 1.094 12 residues pruned to eliminate duplicates Z: 7 5.973 1.563 0.578 0.476 1.000 1.000 CB 1.013 Z: 7 3.350 1.559 0.562 0.276 0.833 0.333 CB 0.868 Z: 17 12.319 1.527 0.758 0.866 0.938 0.812 CB 0.896 17 residues pruned to eliminate duplicates Z: 30 25.209 1.920 1.046 0.639 0.897 0.483 CB 1.167 30 residues pruned to eliminate duplicates Z: 9 3.782 1.501 0.620 0.303 0.625 0.375 O 1.095 9 residues pruned to eliminate duplicates Z: 6 3.700 1.620 -0.032 0.657 1.000 0.400 CB 0.912 Z: 19 15.650 1.559 0.656 0.853 0.889 0.611 N 1.188 19 residues pruned to eliminate duplicates Z: 27 19.961 1.995 0.875 0.565 0.846 0.500 CB 1.161 27 residues pruned to eliminate duplicates Z: 18 13.353 1.545 0.804 0.889 0.882 0.529 CB 0.948 18 residues pruned to eliminate duplicates Z: 11 11.969 1.619 0.511 0.830 1.000 0.700 CB 1.163 11 residues pruned to eliminate duplicates Z: 12 8.702 1.845 0.658 0.327 0.818 0.455 CB 1.268 Z: 9 2.841 1.583 0.508 0.261 0.875 0.375 CB 0.632 Z: 18 17.418 1.754 0.954 0.565 0.824 0.529 CB 1.405 17 residues pruned to eliminate duplicates Z: 7 4.016 1.413 0.736 0.328 1.000 0.333 CB 0.807 Z: 11 8.699 1.573 0.674 0.714 0.700 0.400 CA 1.229 11 residues pruned to eliminate duplicates 282 residues left after pruning, divided into chains as follows: A: 6 B: 61 C: 62 D: 30 E: 23 F: 26 G: 16 H: 23 I: 9 J: 26 CC for partial structure against native data = 41.62 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.578, Connect. = 0.707 for dens.mod. cycle 1 = 0.300, Contrast = 0.676, Connect. = 0.739 for dens.mod. cycle 2 = 0.300, Contrast = 0.807, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.825, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.840, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.845, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.849, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.849, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.849, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.849, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1127 peaks > 0.5 sigma used to seed fragment search Space for about 495 unique residues taking solvent into account 286 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 38.631 2.191 1.138 0.905 0.929 0.786 CB 1.689 B: 15 30.753 2.169 0.765 0.883 0.929 0.857 CB 1.671 15 residues pruned to eliminate duplicates C: 15 32.235 2.194 0.609 0.921 1.000 0.929 CB 1.718 15 residues pruned to eliminate duplicates D: 16 30.103 2.090 0.907 0.909 1.000 0.800 CB 1.385 E: 47 40.136 2.089 0.783 0.689 0.957 0.674 CB 1.396 20 residues pruned to eliminate duplicates F: 16 26.366 2.089 0.647 0.886 0.933 0.867 CB 1.530 16 residues pruned to eliminate duplicates G: 16 24.777 1.970 0.616 0.871 1.000 0.667 CB 1.465 H: 24 20.539 2.099 0.574 0.624 0.957 0.826 CB 1.206 I: 10 12.695 2.054 0.550 0.431 1.000 0.778 CB 1.428 11 residues pruned to eliminate duplicates J: 12 21.144 2.044 0.717 0.921 1.000 0.727 CB 1.278 K: 15 30.110 2.100 0.652 0.911 1.000 0.857 CA 1.644 15 residues pruned to eliminate duplicates L: 64 44.135 2.079 0.801 0.659 0.968 0.667 CB 1.323 41 residues pruned to eliminate duplicates M: 15 34.497 2.146 1.409 0.909 0.857 0.357 CB 1.477 15 residues pruned to eliminate duplicates N: 15 44.193 2.209 1.270 0.922 1.000 0.929 CB 1.657 15 residues pruned to eliminate duplicates O: 12 20.911 2.144 0.630 0.887 1.000 0.636 CB 1.301 12 residues pruned to eliminate duplicates P: 13 19.250 2.064 0.352 0.908 1.000 0.833 CB 1.414 12 residues pruned to eliminate duplicates Q: 15 39.902 2.202 0.988 0.907 1.000 1.000 CA 1.732 15 residues pruned to eliminate duplicates R: 21 21.007 1.959 0.762 0.605 0.850 0.800 CB 1.448 21 residues pruned to eliminate duplicates S: 16 26.123 1.944 0.849 0.892 1.000 0.800 CB 1.348 16 residues pruned to eliminate duplicates T: 15 29.894 2.103 0.628 0.915 1.000 0.929 CA 1.649 15 residues pruned to eliminate duplicates U: 13 23.159 2.120 0.695 0.919 0.917 0.917 CB 1.431 13 residues pruned to eliminate duplicates V: 13 14.411 1.954 0.559 0.570 0.833 0.500 CA 1.531 W: 14 16.345 1.936 0.567 0.600 0.923 0.385 CB 1.471 14 residues pruned to eliminate duplicates X: 16 29.821 2.037 0.900 0.923 1.000 0.800 CB 1.398 16 residues pruned to eliminate duplicates Y: 16 34.897 2.120 0.997 0.874 0.933 0.867 CB 1.659 16 residues pruned to eliminate duplicates Z: 41 32.520 2.099 0.864 0.585 0.925 0.625 CB 1.310 13 residues pruned to eliminate duplicates Z: 13 10.978 1.890 0.704 0.401 0.833 0.750 CB 1.311 Z: 11 15.074 2.002 0.195 0.880 0.900 0.900 CB 1.605 11 residues pruned to eliminate duplicates Z: 12 20.184 2.144 0.325 0.919 1.000 1.000 CB 1.510 12 residues pruned to eliminate duplicates Z: 15 15.932 1.853 0.533 0.523 1.000 0.357 CB 1.466 14 residues pruned to eliminate duplicates Z: 14 22.808 2.052 0.614 0.919 0.923 0.923 CB 1.458 14 residues pruned to eliminate duplicates Z: 20 17.632 2.017 0.448 0.680 0.842 0.632 CB 1.394 22 residues pruned to eliminate duplicates Z: 15 21.098 2.022 0.756 0.889 1.000 0.786 CB 1.143 14 residues pruned to eliminate duplicates Z: 16 31.759 2.066 0.753 0.916 1.000 0.933 CA 1.600 16 residues pruned to eliminate duplicates Z: 17 26.380 1.921 0.840 0.907 1.000 0.875 CB 1.326 17 residues pruned to eliminate duplicates Z: 13 20.953 1.936 1.072 0.910 1.000 0.500 CB 1.069 13 residues pruned to eliminate duplicates Z: 16 28.621 2.021 0.869 0.912 0.933 0.533 CB 1.485 16 residues pruned to eliminate duplicates Z: 14 19.918 1.973 0.753 0.886 1.000 0.692 CB 1.152 14 residues pruned to eliminate duplicates Z: 25 15.436 1.935 0.587 0.556 0.792 0.625 CB 1.227 26 residues pruned to eliminate duplicates Z: 15 27.815 2.126 0.614 0.916 1.000 1.000 CB 1.529 15 residues pruned to eliminate duplicates Z: 12 14.403 1.660 0.745 0.793 1.000 0.636 CB 1.159 12 residues pruned to eliminate duplicates Z: 15 23.127 2.055 0.853 0.908 1.000 0.929 CB 1.153 15 residues pruned to eliminate duplicates Z: 15 29.633 2.124 0.886 0.909 1.000 0.929 CB 1.404 15 residues pruned to eliminate duplicates Z: 12 21.011 2.121 0.689 0.934 1.000 1.000 CB 1.233 12 residues pruned to eliminate duplicates Z: 17 25.024 2.072 0.704 0.739 1.000 0.750 CB 1.430 17 residues pruned to eliminate duplicates Z: 11 10.614 1.722 0.363 0.767 0.900 0.700 CB 1.254 11 residues pruned to eliminate duplicates Z: 16 29.449 2.068 0.906 0.895 0.933 0.600 CB 1.481 16 residues pruned to eliminate duplicates Z: 14 18.662 2.009 0.314 0.917 1.000 0.769 CB 1.384 14 residues pruned to eliminate duplicates Z: 18 23.481 1.798 1.236 0.935 0.941 0.471 CB 1.049 Z: 15 33.261 2.077 1.277 0.940 1.000 0.429 CB 1.306 15 residues pruned to eliminate duplicates Z: 15 17.959 1.974 0.906 0.857 0.786 0.500 CB 1.196 15 residues pruned to eliminate duplicates Z: 64 41.359 2.070 0.679 0.700 0.937 0.730 CB 1.334 64 residues pruned to eliminate duplicates Z: 14 19.019 1.820 0.679 0.853 1.000 0.846 CB 1.276 13 residues pruned to eliminate duplicates Z: 13 22.331 1.849 0.642 0.925 1.000 0.833 CB 1.490 13 residues pruned to eliminate duplicates Z: 18 23.909 1.831 0.728 0.915 0.941 0.824 CB 1.376 Z: 33 22.337 1.904 0.712 0.555 0.938 0.531 CB 1.225 30 residues pruned to eliminate duplicates Z: 17 22.030 1.900 1.037 0.843 0.875 0.750 CB 1.210 17 residues pruned to eliminate duplicates Z: 21 17.208 1.925 0.446 0.667 0.900 0.750 CB 1.316 21 residues pruned to eliminate duplicates Z: 19 25.337 1.738 1.096 0.887 0.944 0.833 CB 1.251 18 residues pruned to eliminate duplicates Z: 15 18.570 1.980 0.756 0.889 1.000 0.714 CB 1.028 15 residues pruned to eliminate duplicates Z: 14 14.719 1.819 0.946 0.677 0.769 0.538 CB 1.274 14 residues pruned to eliminate duplicates Z: 11 28.906 2.235 0.809 0.928 1.000 0.900 CB 1.583 11 residues pruned to eliminate duplicates Z: 25 10.018 1.869 0.644 0.359 0.833 0.500 CB 0.929 25 residues pruned to eliminate duplicates Z: 15 27.233 2.158 0.519 0.909 0.929 0.857 CB 1.696 15 residues pruned to eliminate duplicates Z: 7 15.061 2.051 0.570 0.861 0.833 0.667 CA 1.684 7 residues pruned to eliminate duplicates Z: 8 14.391 1.876 0.674 0.871 0.857 0.714 CA 1.473 8 residues pruned to eliminate duplicates Z: 61 37.837 2.075 0.785 0.669 0.883 0.517 CB 1.278 61 residues pruned to eliminate duplicates Z: 17 22.485 1.877 0.816 0.913 0.938 0.812 CB 1.245 17 residues pruned to eliminate duplicates Z: 12 21.279 2.132 0.529 0.900 1.000 0.818 CB 1.406 12 residues pruned to eliminate duplicates Z: 9 5.819 1.652 0.105 0.802 1.000 0.625 CB 0.866 Z: 18 19.158 1.962 0.702 0.552 0.941 0.765 CB 1.406 18 residues pruned to eliminate duplicates Z: 8 8.651 1.706 1.024 0.777 0.714 0.571 CA 1.038 8 residues pruned to eliminate duplicates Z: 19 16.292 1.782 0.527 0.920 0.944 0.889 CB 1.052 17 residues pruned to eliminate duplicates Z: 14 37.699 2.193 1.067 0.863 1.000 0.769 CB 1.693 14 residues pruned to eliminate duplicates Z: 13 23.287 1.856 1.042 0.911 1.000 0.667 CB 1.257 13 residues pruned to eliminate duplicates Z: 10 17.129 1.829 0.894 0.876 0.889 0.778 CB 1.347 10 residues pruned to eliminate duplicates 7 1.284 1.574 0.495 0.258 0.667 0.667 CB 0.441 ? Z: 12 19.024 2.022 0.448 0.833 1.000 1.000 CB 1.470 12 residues pruned to eliminate duplicates Z: 15 20.760 2.041 0.696 0.912 1.000 1.000 CB 1.135 15 residues pruned to eliminate duplicates Z: 48 26.446 1.956 0.764 0.506 0.851 0.468 CB 1.306 48 residues pruned to eliminate duplicates Z: 17 22.197 1.947 0.730 0.905 1.000 0.688 CB 1.172 17 residues pruned to eliminate duplicates Z: 13 19.570 1.995 0.527 0.900 0.917 0.833 CB 1.445 13 residues pruned to eliminate duplicates Z: 34 28.037 1.996 0.823 0.619 0.939 0.758 CB 1.276 16 residues pruned to eliminate duplicates Z: 18 21.511 1.811 0.904 0.921 1.000 0.765 CB 1.065 18 residues pruned to eliminate duplicates Z: 8 7.640 1.682 0.238 0.850 0.857 0.714 CB 1.199 9 residues pruned to eliminate duplicates Z: 45 26.801 2.015 0.771 0.544 0.864 0.545 CB 1.256 45 residues pruned to eliminate duplicates Z: 13 12.521 1.698 0.969 0.511 0.833 0.583 CB 1.284 Z: 11 12.707 1.905 0.518 0.857 1.000 0.900 CA 1.024 11 residues pruned to eliminate duplicates Z: 8 12.215 2.047 0.624 0.835 0.714 0.571 CA 1.457 8 residues pruned to eliminate duplicates Z: 6 2.497 1.778 0.348 0.356 0.600 0.400 N 0.907 Z: 48 31.060 2.063 0.655 0.581 0.851 0.660 CB 1.443 95 residues pruned to eliminate duplicates Z: 15 26.369 2.100 0.555 0.907 1.000 0.857 CB 1.534 15 residues pruned to eliminate duplicates Z: 6 9.522 1.799 1.115 0.609 0.800 0.600 N 1.262 Z: 16 25.512 1.992 0.840 0.903 1.000 0.800 CB 1.281 16 residues pruned to eliminate duplicates Z: 45 37.265 2.135 0.795 0.624 0.909 0.523 CB 1.434 46 residues pruned to eliminate duplicates Z: 6 11.996 1.916 0.456 0.861 1.000 0.600 CB 1.413 6 residues pruned to eliminate duplicates Z: 25 15.952 1.937 0.353 0.510 0.917 0.750 CB 1.342 Z: 17 26.004 1.912 1.023 0.904 1.000 0.688 CB 1.197 17 residues pruned to eliminate duplicates Z: 13 23.494 1.911 0.800 0.879 0.917 0.667 CB 1.559 12 residues pruned to eliminate duplicates Z: 31 31.541 2.058 0.809 0.692 0.967 0.567 CB 1.342 31 residues pruned to eliminate duplicates Z: 19 28.261 1.793 0.835 0.922 1.000 0.833 CB 1.424 18 residues pruned to eliminate duplicates Z: 18 25.120 1.805 0.798 0.917 1.000 0.706 CB 1.325 18 residues pruned to eliminate duplicates Z: 10 11.046 1.741 0.369 0.664 1.000 0.778 CB 1.327 8 residues pruned to eliminate duplicates Z: 18 19.626 1.728 0.458 0.916 1.000 0.941 CB 1.334 18 residues pruned to eliminate duplicates Z: 18 24.925 1.803 0.613 0.920 1.000 0.706 CB 1.464 18 residues pruned to eliminate duplicates Z: 28 27.553 1.978 0.786 0.737 0.926 0.667 CB 1.311 28 residues pruned to eliminate duplicates Z: 19 21.699 1.868 0.826 0.916 0.889 0.889 CB 1.191 19 residues pruned to eliminate duplicates Z: 30 21.660 2.012 0.521 0.566 0.897 0.724 CB 1.375 25 residues pruned to eliminate duplicates Z: 18 26.454 1.873 1.033 0.916 0.941 0.647 CB 1.265 18 residues pruned to eliminate duplicates Z: 7 4.181 1.694 0.546 0.454 0.667 0.500 N 1.025 Z: 18 27.152 1.843 0.757 0.905 1.000 0.824 CB 1.448 18 residues pruned to eliminate duplicates Z: 13 23.051 1.940 1.004 0.880 1.000 0.917 CB 1.241 13 residues pruned to eliminate duplicates Z: 32 23.113 1.982 0.716 0.537 0.871 0.581 CB 1.351 29 residues pruned to eliminate duplicates Z: 12 12.652 1.838 0.632 0.467 0.909 0.727 CB 1.446 11 residues pruned to eliminate duplicates Z: 39 25.871 1.972 0.654 0.511 0.895 0.658 CB 1.422 33 residues pruned to eliminate duplicates Z: 18 23.771 1.830 0.935 0.889 0.941 0.824 CB 1.246 18 residues pruned to eliminate duplicates Z: 14 6.811 1.587 0.417 0.317 0.846 0.308 CB 1.215 Z: 24 10.668 1.827 0.435 0.410 0.870 0.609 CB 1.072 24 residues pruned to eliminate duplicates Z: 9 9.156 1.667 0.416 0.780 1.000 0.875 CB 1.072 Z: 18 24.333 1.808 0.647 0.918 1.000 0.765 CB 1.398 18 residues pruned to eliminate duplicates Z: 18 22.165 1.848 0.694 0.867 0.941 0.824 CB 1.335 18 residues pruned to eliminate duplicates Z: 15 32.491 2.147 0.872 0.891 1.000 0.714 CB 1.554 15 residues pruned to eliminate duplicates Z: 20 8.502 1.709 0.438 0.357 0.895 0.579 CB 1.036 20 residues pruned to eliminate duplicates Z: 18 14.928 1.878 0.641 0.514 0.941 0.588 CB 1.231 18 residues pruned to eliminate duplicates Z: 16 28.650 2.084 0.752 0.936 1.000 0.867 CB 1.410 16 residues pruned to eliminate duplicates Z: 13 22.279 2.062 0.728 0.629 1.000 0.667 CA 1.599 13 residues pruned to eliminate duplicates Z: 24 16.363 1.988 0.606 0.516 0.783 0.522 CB 1.344 24 residues pruned to eliminate duplicates Z: 19 19.664 1.683 0.430 0.907 1.000 0.944 CB 1.368 19 residues pruned to eliminate duplicates Z: 10 21.544 2.111 0.846 0.912 1.000 0.778 CB 1.305 10 residues pruned to eliminate duplicates Z: 20 23.019 1.804 0.708 0.906 0.947 0.895 CB 1.287 20 residues pruned to eliminate duplicates Z: 8 10.489 1.861 0.349 0.856 0.857 0.429 CA 1.359 7 residues pruned to eliminate duplicates Z: 17 18.681 1.747 0.290 0.931 1.000 0.938 O 1.448 17 residues pruned to eliminate duplicates Z: 10 8.459 1.938 0.530 0.479 0.778 0.667 CB 1.248 10 residues pruned to eliminate duplicates Z: 13 19.908 1.793 0.538 0.882 1.000 0.917 CB 1.508 13 residues pruned to eliminate duplicates Z: 10 13.179 1.749 0.878 0.795 0.889 0.444 CA 1.161 10 residues pruned to eliminate duplicates Z: 13 27.612 1.910 0.775 0.908 1.000 1.000 CB 1.670 13 residues pruned to eliminate duplicates Z: 18 24.998 1.800 0.600 0.925 1.000 0.941 CB 1.477 18 residues pruned to eliminate duplicates Z: 19 23.419 1.870 0.864 0.906 0.889 0.778 CB 1.267 19 residues pruned to eliminate duplicates Z: 14 35.448 2.238 1.030 0.941 1.000 0.846 CB 1.501 14 residues pruned to eliminate duplicates Z: 40 20.980 1.970 0.655 0.451 0.872 0.487 CB 1.243 40 residues pruned to eliminate duplicates Z: 13 7.327 1.555 0.253 0.609 0.917 0.750 CB 1.068 8 residues pruned to eliminate duplicates Z: 16 14.941 1.869 0.860 0.897 1.000 0.933 CB 0.794 16 residues pruned to eliminate duplicates Z: 7 4.867 1.592 0.403 0.438 0.833 0.500 O 1.139 Z: 15 28.087 2.052 1.048 0.895 1.000 0.643 CB 1.280 15 residues pruned to eliminate duplicates Z: 17 23.044 1.893 0.582 0.898 1.000 0.812 CB 1.376 17 residues pruned to eliminate duplicates Z: 18 23.308 1.731 0.660 0.914 1.000 1.000 CB 1.391 18 residues pruned to eliminate duplicates Z: 12 19.956 2.041 0.505 0.882 1.000 0.818 CB 1.417 12 residues pruned to eliminate duplicates Z: 17 19.742 1.757 0.992 0.903 0.938 0.625 CB 1.072 17 residues pruned to eliminate duplicates Z: 13 20.297 1.991 0.675 0.587 1.000 0.667 CB 1.616 13 residues pruned to eliminate duplicates Z: 10 5.095 1.601 0.865 0.533 0.778 0.556 CB 0.708 Z: 36 23.259 1.996 0.419 0.597 0.914 0.771 CB 1.383 48 residues pruned to eliminate duplicates Z: 11 12.838 1.728 0.705 0.587 0.900 0.600 N 1.408 9 residues pruned to eliminate duplicates Z: 16 20.046 2.009 0.450 0.906 0.933 0.800 CB 1.354 16 residues pruned to eliminate duplicates Z: 19 18.974 1.821 0.548 0.934 0.944 0.889 CB 1.171 19 residues pruned to eliminate duplicates Z: 14 15.330 1.839 0.490 0.661 0.923 0.692 CB 1.448 14 residues pruned to eliminate duplicates Z: 7 10.182 1.750 0.477 0.853 1.000 0.500 CB 1.189 10 residues pruned to eliminate duplicates Z: 8 6.466 1.680 0.394 0.313 0.857 0.429 CB 1.498 Z: 17 7.846 1.824 0.532 0.388 0.750 0.688 CB 1.054 17 residues pruned to eliminate duplicates Z: 14 21.522 2.030 0.522 0.928 1.000 0.846 CB 1.354 14 residues pruned to eliminate duplicates Z: 11 21.260 2.033 0.513 0.921 1.000 0.800 CB 1.538 11 residues pruned to eliminate duplicates Z: 30 25.466 1.965 0.621 0.576 1.000 0.759 CB 1.380 30 residues pruned to eliminate duplicates Z: 17 12.080 1.670 0.560 0.621 0.875 0.875 CB 1.182 17 residues pruned to eliminate duplicates Z: 29 14.136 1.811 0.471 0.413 1.000 0.679 CB 1.098 22 residues pruned to eliminate duplicates Z: 14 11.960 2.030 0.704 0.377 0.923 0.462 CB 1.185 14 residues pruned to eliminate duplicates Z: 30 15.805 1.910 0.726 0.364 0.862 0.448 CB 1.196 30 residues pruned to eliminate duplicates Z: 14 5.153 1.616 0.407 0.303 0.692 0.385 CB 1.131 7 residues pruned to eliminate duplicates Z: 13 19.774 1.773 0.694 0.853 1.000 0.917 CB 1.405 13 residues pruned to eliminate duplicates Z: 35 19.628 1.928 0.546 0.522 0.912 0.794 CB 1.211 36 residues pruned to eliminate duplicates Z: 7 4.611 1.561 0.846 0.386 0.833 0.833 O 0.884 7 residues pruned to eliminate duplicates Z: 17 25.124 1.928 0.811 0.893 1.000 0.688 CB 1.291 17 residues pruned to eliminate duplicates Z: 11 19.013 2.021 0.288 0.922 1.000 1.000 CB 1.624 11 residues pruned to eliminate duplicates Z: 6 4.398 1.878 -0.135 0.732 0.800 0.600 CB 1.229 6 residues pruned to eliminate duplicates Z: 13 6.713 1.782 0.478 0.373 0.833 0.500 CB 1.011 13 residues pruned to eliminate duplicates Z: 9 13.395 1.783 0.341 0.901 1.000 1.000 CB 1.414 9 residues pruned to eliminate duplicates Z: 18 27.177 1.771 1.046 0.879 0.941 0.765 CA 1.401 18 residues pruned to eliminate duplicates Z: 19 18.692 1.685 0.384 0.921 1.000 0.889 O 1.330 19 residues pruned to eliminate duplicates Z: 19 28.420 1.828 1.085 0.932 0.944 0.722 CB 1.299 20 residues pruned to eliminate duplicates Z: 10 4.944 1.556 0.436 0.371 0.778 0.444 O 1.089 10 residues pruned to eliminate duplicates Z: 16 18.024 1.804 0.720 0.935 0.933 0.667 CB 1.119 16 residues pruned to eliminate duplicates Z: 15 13.776 1.976 0.308 0.481 1.000 0.714 CB 1.452 15 residues pruned to eliminate duplicates Z: 18 29.466 1.848 1.399 0.913 0.882 0.647 CB 1.293 18 residues pruned to eliminate duplicates Z: 17 19.145 1.842 0.764 0.865 1.000 0.875 CB 1.079 16 residues pruned to eliminate duplicates Z: 13 22.583 2.018 0.855 0.836 1.000 0.500 CB 1.303 13 residues pruned to eliminate duplicates Z: 11 7.204 1.671 1.090 0.434 0.800 0.400 CB 0.873 11 residues pruned to eliminate duplicates Z: 18 24.389 1.780 0.780 0.921 1.000 0.706 CB 1.314 18 residues pruned to eliminate duplicates Z: 15 30.499 2.137 0.695 0.871 1.000 0.857 CA 1.641 15 residues pruned to eliminate duplicates Z: 26 11.688 1.771 0.335 0.540 0.960 0.720 CB 0.990 11 residues pruned to eliminate duplicates Z: 10 2.585 1.450 0.299 0.258 0.667 0.444 CB 0.905 Z: 15 36.595 2.163 0.872 0.908 1.000 0.929 CB 1.716 16 residues pruned to eliminate duplicates Z: 16 18.036 1.793 0.663 0.860 0.933 0.467 CB 1.230 16 residues pruned to eliminate duplicates Z: 18 24.931 1.776 1.153 0.868 0.941 0.647 CB 1.228 18 residues pruned to eliminate duplicates Z: 13 25.307 2.015 1.255 0.893 1.000 0.667 CB 1.154 13 residues pruned to eliminate duplicates Z: 6 2.815 1.333 -0.117 0.455 1.000 0.800 CB 1.120 Z: 19 19.246 1.716 0.400 0.912 0.944 0.944 CB 1.416 19 residues pruned to eliminate duplicates Z: 16 23.141 1.997 0.739 0.861 0.933 0.800 CB 1.354 16 residues pruned to eliminate duplicates Z: 8 7.504 1.588 0.875 0.293 1.000 0.571 CA 1.201 Z: 20 21.453 1.800 0.855 0.717 0.947 0.842 CB 1.278 20 residues pruned to eliminate duplicates Z: 22 10.678 1.821 0.548 0.508 0.810 0.619 CB 1.012 22 residues pruned to eliminate duplicates Z: 9 4.938 1.878 0.005 0.314 1.000 0.625 CB 1.137 Z: 15 20.426 1.974 0.469 0.867 1.000 0.786 CB 1.378 15 residues pruned to eliminate duplicates Z: 14 4.032 1.553 0.438 0.313 0.846 0.692 CB 0.728 Z: 15 35.477 2.188 0.872 0.930 1.000 1.000 CB 1.619 15 residues pruned to eliminate duplicates Z: 20 23.389 1.670 0.856 0.903 1.000 0.737 CB 1.234 20 residues pruned to eliminate duplicates Z: 7 7.982 1.860 0.438 0.658 0.833 0.667 N 1.263 16 residues pruned to eliminate duplicates Z: 15 13.725 1.738 0.877 0.740 0.929 0.643 CB 0.977 15 residues pruned to eliminate duplicates Z: 34 25.835 1.925 0.726 0.575 0.970 0.697 CB 1.298 34 residues pruned to eliminate duplicates Z: 62 40.479 2.074 0.771 0.679 0.934 0.607 CB 1.280 62 residues pruned to eliminate duplicates Z: 18 19.424 1.822 0.768 0.925 0.941 0.882 CB 1.090 18 residues pruned to eliminate duplicates Z: 11 6.039 1.876 0.190 0.511 0.800 0.600 CB 1.057 10 residues pruned to eliminate duplicates Z: 15 13.865 1.875 0.610 0.406 0.857 0.571 CB 1.580 15 residues pruned to eliminate duplicates Z: 17 28.765 1.852 1.069 0.929 1.000 0.812 CB 1.313 17 residues pruned to eliminate duplicates Z: 7 10.981 1.785 0.534 0.840 1.000 0.667 CB 1.221 8 residues pruned to eliminate duplicates Z: 18 10.219 1.770 0.260 0.583 0.882 0.706 CB 1.163 18 residues pruned to eliminate duplicates Z: 16 23.095 1.958 0.835 0.918 0.933 0.667 CB 1.254 16 residues pruned to eliminate duplicates Z: 7 2.711 1.486 0.824 0.388 0.500 0.500 CB 0.920 Z: 18 13.657 1.842 0.547 0.535 0.824 0.706 CB 1.363 18 residues pruned to eliminate duplicates Z: 9 7.400 1.685 0.218 0.765 0.875 0.750 CB 1.152 9 residues pruned to eliminate duplicates Z: 12 7.749 1.736 0.304 0.407 0.909 0.636 CB 1.251 12 residues pruned to eliminate duplicates Z: 31 25.861 2.026 0.743 0.572 0.900 0.633 CB 1.386 31 residues pruned to eliminate duplicates Z: 27 18.411 1.788 0.601 0.573 0.962 0.423 CB 1.222 27 residues pruned to eliminate duplicates Z: 7 11.724 1.792 0.491 0.859 1.000 0.833 CB 1.318 7 residues pruned to eliminate duplicates Z: 15 32.274 2.167 0.716 0.913 1.000 1.000 CB 1.641 15 residues pruned to eliminate duplicates Z: 22 27.619 1.947 0.794 0.839 1.000 0.619 CB 1.289 22 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 8.330 1.709 0.601 0.386 0.800 0.400 CB 1.359 12 residues pruned to eliminate duplicates Z: 7 8.223 1.620 0.719 0.478 1.000 0.333 O 1.234 6 residues pruned to eliminate duplicates Z: 6 4.631 1.408 0.809 0.312 1.000 0.400 O 1.001 Z: 18 22.448 1.844 0.703 0.879 0.941 0.647 CB 1.336 17 residues pruned to eliminate duplicates Z: 17 27.051 1.898 0.841 0.914 1.000 0.812 CB 1.368 18 residues pruned to eliminate duplicates Z: 16 22.826 1.910 0.765 0.867 1.000 0.667 CB 1.279 16 residues pruned to eliminate duplicates Z: 16 25.890 1.946 0.836 0.886 1.000 0.800 CB 1.351 16 residues pruned to eliminate duplicates Z: 61 41.157 2.110 0.664 0.639 0.917 0.733 CB 1.449 61 residues pruned to eliminate duplicates Z: 14 16.913 1.887 0.851 0.780 0.923 0.769 CB 1.137 14 residues pruned to eliminate duplicates Z: 63 46.391 2.107 0.804 0.658 0.968 0.565 CB 1.383 63 residues pruned to eliminate duplicates Z: 62 44.445 2.121 0.765 0.657 0.951 0.557 CB 1.382 62 residues pruned to eliminate duplicates Z: 39 37.633 2.160 0.712 0.714 0.947 0.711 CB 1.435 39 residues pruned to eliminate duplicates Z: 27 32.427 2.075 0.874 0.721 1.000 0.577 CB 1.339 27 residues pruned to eliminate duplicates Z: 27 28.660 2.021 0.767 0.707 0.923 0.692 CB 1.412 27 residues pruned to eliminate duplicates Z: 37 33.214 2.113 0.721 0.697 0.917 0.667 CB 1.388 37 residues pruned to eliminate duplicates Z: 63 43.878 2.080 0.812 0.659 0.952 0.694 CB 1.341 63 residues pruned to eliminate duplicates Z: 27 31.462 2.079 0.835 0.723 0.962 0.577 CB 1.376 27 residues pruned to eliminate duplicates Z: 6 4.109 1.452 0.350 0.312 1.000 0.400 N 1.155 6 residues pruned to eliminate duplicates Z: 37 35.850 2.105 0.781 0.694 0.944 0.750 CB 1.413 37 residues pruned to eliminate duplicates Z: 63 41.273 2.086 0.633 0.671 0.935 0.645 CB 1.405 63 residues pruned to eliminate duplicates Z: 25 37.288 2.083 0.922 0.796 1.000 0.708 CB 1.468 25 residues pruned to eliminate duplicates Z: 16 32.910 2.231 0.922 0.784 0.933 0.867 CB 1.653 16 residues pruned to eliminate duplicates Z: 42 39.580 2.077 0.925 0.697 0.902 0.707 CB 1.430 42 residues pruned to eliminate duplicates Z: 21 29.708 2.193 1.125 0.610 0.900 0.600 CB 1.427 21 residues pruned to eliminate duplicates Z: 67 38.894 2.059 0.711 0.615 0.939 0.621 CB 1.297 67 residues pruned to eliminate duplicates Z: 62 44.444 2.106 0.851 0.659 0.918 0.705 CB 1.372 63 residues pruned to eliminate duplicates Z: 14 36.694 2.240 1.163 0.868 0.923 0.615 CB 1.664 14 residues pruned to eliminate duplicates Z: 61 43.883 2.125 0.801 0.663 0.917 0.667 CB 1.389 61 residues pruned to eliminate duplicates Z: 64 44.524 2.090 0.904 0.635 0.937 0.603 CB 1.326 64 residues pruned to eliminate duplicates Z: 62 48.545 2.135 0.822 0.645 0.984 0.623 CB 1.418 61 residues pruned to eliminate duplicates Z: 15 40.573 2.159 1.246 0.928 1.000 0.714 CB 1.566 15 residues pruned to eliminate duplicates Z: 38 30.388 2.118 0.744 0.591 0.919 0.622 CB 1.349 38 residues pruned to eliminate duplicates Z: 36 34.162 2.153 0.906 0.603 0.943 0.600 CB 1.354 36 residues pruned to eliminate duplicates Z: 63 46.815 2.120 0.815 0.664 0.968 0.629 CB 1.372 63 residues pruned to eliminate duplicates Z: 18 33.122 2.183 1.254 0.704 0.941 0.588 CB 1.441 18 residues pruned to eliminate duplicates Z: 62 47.286 2.125 0.869 0.665 0.934 0.672 CB 1.400 62 residues pruned to eliminate duplicates Z: 22 30.075 2.182 1.059 0.632 0.905 0.619 CB 1.426 22 residues pruned to eliminate duplicates Z: 65 45.253 2.104 0.790 0.661 0.953 0.703 CB 1.357 65 residues pruned to eliminate duplicates Z: 37 32.872 2.135 0.750 0.643 0.972 0.611 CB 1.320 37 residues pruned to eliminate duplicates Z: 62 45.111 2.111 0.785 0.689 0.934 0.754 CB 1.380 62 residues pruned to eliminate duplicates Z: 62 47.479 2.102 0.920 0.665 0.934 0.508 CB 1.384 62 residues pruned to eliminate duplicates Z: 17 21.571 2.066 0.524 0.736 0.938 0.750 CB 1.478 17 residues pruned to eliminate duplicates Z: 64 43.859 2.063 0.830 0.674 0.921 0.524 CB 1.354 64 residues pruned to eliminate duplicates Z: 19 27.691 2.064 0.824 0.746 0.944 0.667 CB 1.473 19 residues pruned to eliminate duplicates Z: 13 14.673 2.061 0.489 0.735 0.833 0.833 CB 1.341 13 residues pruned to eliminate duplicates Z: 64 44.862 2.096 0.853 0.697 0.905 0.667 CB 1.343 64 residues pruned to eliminate duplicates Z: 22 19.042 2.005 0.623 0.637 0.952 0.714 CB 1.180 22 residues pruned to eliminate duplicates Z: 18 19.948 1.997 0.584 0.668 0.941 0.706 CB 1.391 18 residues pruned to eliminate duplicates Z: 36 33.938 2.161 0.869 0.651 0.886 0.657 CB 1.394 36 residues pruned to eliminate duplicates Z: 37 32.644 1.996 0.793 0.729 0.889 0.750 CB 1.391 37 residues pruned to eliminate duplicates Z: 63 51.370 2.114 0.889 0.699 0.968 0.661 CB 1.408 63 residues pruned to eliminate duplicates Z: 16 15.359 1.772 0.338 0.809 0.933 0.600 CB 1.370 16 residues pruned to eliminate duplicates Z: 10 19.219 1.981 0.787 0.875 0.889 0.667 CB 1.480 10 residues pruned to eliminate duplicates Z: 63 47.970 2.100 0.864 0.678 0.952 0.710 CB 1.388 63 residues pruned to eliminate duplicates Z: 13 23.474 1.955 0.572 0.903 1.000 0.833 CB 1.571 13 residues pruned to eliminate duplicates Z: 14 20.364 1.799 0.754 0.890 1.000 0.769 CB 1.289 14 residues pruned to eliminate duplicates Z: 6 5.471 1.490 0.468 0.622 1.000 0.400 CA 0.997 Z: 9 10.387 2.006 0.557 0.717 0.750 0.625 CA 1.288 9 residues pruned to eliminate duplicates Z: 49 25.413 2.003 0.718 0.516 0.854 0.542 CB 1.228 55 residues pruned to eliminate duplicates Z: 9 15.597 1.882 0.981 0.733 0.875 0.625 CA 1.370 9 residues pruned to eliminate duplicates Z: 41 30.418 2.016 0.742 0.644 0.900 0.525 CB 1.330 50 residues pruned to eliminate duplicates Z: 8 12.988 2.108 0.503 0.794 0.857 0.571 CA 1.396 8 residues pruned to eliminate duplicates Z: 24 22.859 2.053 0.458 0.653 0.957 0.826 CB 1.444 24 residues pruned to eliminate duplicates Z: 25 22.840 2.011 0.629 0.615 0.958 0.667 CB 1.332 25 residues pruned to eliminate duplicates Z: 41 28.351 2.024 0.535 0.630 0.925 0.625 CB 1.380 42 residues pruned to eliminate duplicates Z: 20 27.741 2.074 0.557 0.824 1.000 0.842 CB 1.488 20 residues pruned to eliminate duplicates Z: 49 27.334 2.012 0.611 0.610 0.854 0.562 CB 1.284 40 residues pruned to eliminate duplicates Z: 12 25.200 2.161 0.756 0.904 1.000 0.818 CB 1.426 12 residues pruned to eliminate duplicates Z: 22 21.225 2.099 0.502 0.682 0.952 0.714 CB 1.305 22 residues pruned to eliminate duplicates Z: 39 29.581 2.036 0.691 0.655 0.921 0.658 CB 1.310 39 residues pruned to eliminate duplicates Z: 47 32.457 2.015 0.705 0.621 0.913 0.674 CB 1.360 50 residues pruned to eliminate duplicates Z: 12 21.301 2.185 0.643 0.874 0.909 0.818 CB 1.433 12 residues pruned to eliminate duplicates Z: 26 21.652 2.024 0.590 0.625 0.880 0.560 CB 1.359 26 residues pruned to eliminate duplicates Z: 23 16.919 2.008 0.493 0.620 0.773 0.409 CB 1.390 23 residues pruned to eliminate duplicates Z: 31 16.900 2.012 0.743 0.471 0.800 0.567 CB 1.133 31 residues pruned to eliminate duplicates Z: 45 28.265 2.003 0.757 0.573 0.886 0.659 CB 1.273 45 residues pruned to eliminate duplicates Z: 21 19.068 2.088 0.649 0.478 0.900 0.700 CB 1.407 21 residues pruned to eliminate duplicates Z: 23 16.713 1.893 0.804 0.609 0.909 0.636 CB 1.035 23 residues pruned to eliminate duplicates Z: 38 24.542 2.035 0.688 0.549 0.865 0.459 CB 1.294 38 residues pruned to eliminate duplicates Z: 45 27.442 2.042 0.744 0.540 0.818 0.568 CB 1.365 45 residues pruned to eliminate duplicates Z: 32 20.362 1.964 0.778 0.471 0.871 0.452 CB 1.238 32 residues pruned to eliminate duplicates Z: 9 11.535 1.935 1.067 0.301 1.000 0.625 CB 1.273 9 residues pruned to eliminate duplicates Z: 40 27.593 2.077 0.759 0.525 0.821 0.462 CB 1.439 40 residues pruned to eliminate duplicates Z: 24 16.398 1.976 0.796 0.396 0.826 0.522 CB 1.302 24 residues pruned to eliminate duplicates Z: 37 26.642 2.093 0.673 0.510 0.861 0.556 CB 1.457 37 residues pruned to eliminate duplicates Z: 20 18.021 1.946 0.760 0.586 0.947 0.632 CB 1.174 20 residues pruned to eliminate duplicates Z: 21 19.042 2.041 0.969 0.481 0.850 0.500 CB 1.271 21 residues pruned to eliminate duplicates Z: 12 21.540 2.071 0.982 0.606 1.000 0.545 CB 1.431 12 residues pruned to eliminate duplicates Z: 17 15.685 1.923 0.886 0.496 0.875 0.500 CB 1.241 17 residues pruned to eliminate duplicates Z: 25 22.409 2.020 0.787 0.562 0.958 0.542 CB 1.245 25 residues pruned to eliminate duplicates Z: 42 27.027 2.056 0.767 0.519 0.854 0.390 CB 1.336 42 residues pruned to eliminate duplicates Z: 39 29.703 2.105 0.735 0.564 0.895 0.421 CB 1.385 39 residues pruned to eliminate duplicates Z: 18 21.882 1.956 1.147 0.630 1.000 0.765 CB 1.118 18 residues pruned to eliminate duplicates Z: 24 15.102 1.898 0.887 0.482 0.957 0.478 CB 0.936 24 residues pruned to eliminate duplicates Z: 21 15.931 2.022 0.963 0.484 0.900 0.500 CB 1.014 21 residues pruned to eliminate duplicates Z: 24 10.189 1.784 0.676 0.359 0.739 0.435 CB 1.120 24 residues pruned to eliminate duplicates Z: 19 13.383 1.880 1.046 0.460 0.778 0.389 CB 1.099 19 residues pruned to eliminate duplicates Z: 19 8.705 1.793 0.525 0.477 0.722 0.500 CB 1.063 19 residues pruned to eliminate duplicates Z: 19 14.983 1.915 0.625 0.514 0.889 0.611 CB 1.259 19 residues pruned to eliminate duplicates Z: 59 27.129 1.988 0.735 0.490 0.862 0.534 CB 1.210 59 residues pruned to eliminate duplicates Z: 27 14.525 1.835 0.604 0.428 0.846 0.577 CB 1.232 27 residues pruned to eliminate duplicates Z: 40 21.391 1.926 0.636 0.421 0.923 0.487 CB 1.280 40 residues pruned to eliminate duplicates Z: 13 22.564 2.028 0.832 0.585 1.000 0.583 CB 1.616 13 residues pruned to eliminate duplicates Z: 15 15.235 1.939 0.475 0.493 1.000 0.500 CB 1.434 15 residues pruned to eliminate duplicates Z: 16 17.530 1.864 0.764 0.491 1.000 0.533 CB 1.389 16 residues pruned to eliminate duplicates Z: 19 15.205 1.917 0.583 0.598 0.889 0.389 CB 1.209 19 residues pruned to eliminate duplicates Z: 13 21.066 2.035 0.595 0.625 1.000 0.667 CB 1.664 15 residues pruned to eliminate duplicates Z: 6 4.218 1.661 0.664 0.359 1.000 0.600 CA 0.794 Z: 6 3.598 1.386 0.490 0.274 1.000 0.200 O 1.006 6 residues pruned to eliminate duplicates Z: 32 19.851 1.996 0.389 0.541 0.968 0.677 CB 1.277 32 residues pruned to eliminate duplicates Z: 33 26.242 2.039 0.585 0.596 0.938 0.781 CB 1.396 33 residues pruned to eliminate duplicates Z: 16 8.757 1.865 0.327 0.379 0.867 0.467 CB 1.200 16 residues pruned to eliminate duplicates Z: 21 11.727 1.757 0.417 0.359 0.950 0.450 CB 1.291 21 residues pruned to eliminate duplicates Z: 37 18.153 1.863 0.489 0.529 0.861 0.556 CB 1.231 37 residues pruned to eliminate duplicates Z: 27 24.812 2.008 0.425 0.649 1.000 0.731 CB 1.480 27 residues pruned to eliminate duplicates Z: 17 27.282 2.063 0.462 0.814 1.000 0.938 CA 1.722 17 residues pruned to eliminate duplicates Z: 38 23.815 1.938 0.564 0.516 0.919 0.703 CB 1.383 38 residues pruned to eliminate duplicates Z: 24 27.467 2.042 0.777 0.666 0.913 0.696 CB 1.483 24 residues pruned to eliminate duplicates Z: 38 21.993 1.956 0.619 0.510 0.865 0.595 CB 1.306 38 residues pruned to eliminate duplicates Z: 30 28.858 2.039 0.744 0.599 0.966 0.690 CB 1.421 30 residues pruned to eliminate duplicates Z: 31 24.209 2.020 0.636 0.540 0.933 0.633 CB 1.379 31 residues pruned to eliminate duplicates Z: 31 29.462 2.066 0.733 0.558 0.967 0.700 CB 1.469 31 residues pruned to eliminate duplicates Z: 29 26.919 2.035 0.733 0.593 0.964 0.679 CB 1.369 29 residues pruned to eliminate duplicates Z: 31 25.824 2.032 0.662 0.555 0.967 0.767 CB 1.369 31 residues pruned to eliminate duplicates Z: 30 26.594 1.957 0.817 0.585 0.966 0.552 CB 1.325 30 residues pruned to eliminate duplicates Z: 40 26.044 1.923 0.855 0.550 0.923 0.641 CB 1.205 40 residues pruned to eliminate duplicates Z: 34 27.444 1.964 0.806 0.617 0.970 0.606 CB 1.244 34 residues pruned to eliminate duplicates Z: 36 25.672 1.980 0.768 0.541 0.914 0.657 CB 1.303 36 residues pruned to eliminate duplicates Z: 31 24.656 2.003 0.741 0.578 0.967 0.500 CB 1.239 31 residues pruned to eliminate duplicates Z: 28 28.580 2.102 0.775 0.614 1.000 0.593 CB 1.323 28 residues pruned to eliminate duplicates Z: 7 3.909 1.729 0.240 0.496 0.833 0.667 CB 0.898 7 residues pruned to eliminate duplicates Z: 25 13.696 1.848 0.567 0.456 0.917 0.708 CB 1.102 25 residues pruned to eliminate duplicates Z: 25 21.942 2.069 0.719 0.631 0.958 0.750 CB 1.162 25 residues pruned to eliminate duplicates Z: 24 24.046 2.123 0.720 0.630 1.000 0.783 CB 1.215 24 residues pruned to eliminate duplicates Z: 16 12.412 1.917 0.818 0.379 0.933 0.600 CB 1.121 16 residues pruned to eliminate duplicates Z: 25 21.635 2.019 0.780 0.604 0.917 0.667 CB 1.214 25 residues pruned to eliminate duplicates Z: 25 24.176 2.060 0.642 0.619 0.958 0.750 CB 1.361 25 residues pruned to eliminate duplicates Z: 30 20.269 1.978 0.652 0.565 0.966 0.759 CB 1.120 30 residues pruned to eliminate duplicates Z: 24 25.063 2.103 0.801 0.612 1.000 0.783 CB 1.241 25 residues pruned to eliminate duplicates Z: 14 18.385 2.060 0.555 0.894 1.000 0.846 CB 1.142 14 residues pruned to eliminate duplicates Z: 25 23.913 2.048 0.757 0.605 0.958 0.708 CB 1.282 25 residues pruned to eliminate duplicates Z: 24 26.027 2.079 0.888 0.667 1.000 0.739 CB 1.184 24 residues pruned to eliminate duplicates Z: 31 20.848 1.954 0.775 0.570 0.967 0.600 CB 1.061 31 residues pruned to eliminate duplicates Z: 25 24.379 1.998 0.863 0.616 0.917 0.750 CB 1.307 24 residues pruned to eliminate duplicates Z: 14 22.521 2.127 0.837 0.891 1.000 0.846 CB 1.149 14 residues pruned to eliminate duplicates Z: 25 24.727 2.049 0.790 0.594 0.958 0.667 CB 1.313 25 residues pruned to eliminate duplicates Z: 34 21.510 1.954 0.756 0.502 0.909 0.636 CB 1.199 34 residues pruned to eliminate duplicates Z: 31 24.399 2.003 0.941 0.580 0.900 0.667 CB 1.179 31 residues pruned to eliminate duplicates Z: 21 9.015 1.823 0.657 0.261 0.750 0.550 CB 1.169 20 residues pruned to eliminate duplicates Z: 7 6.081 1.678 0.531 0.487 0.833 0.667 CA 1.175 Z: 18 18.974 2.067 0.624 0.743 0.824 0.824 CB 1.339 18 residues pruned to eliminate duplicates Z: 32 18.192 1.886 0.531 0.591 0.839 0.613 CB 1.237 37 residues pruned to eliminate duplicates Z: 14 19.258 2.027 0.331 0.921 1.000 1.000 CB 1.393 14 residues pruned to eliminate duplicates Z: 18 18.861 1.964 0.376 0.739 1.000 0.765 CB 1.366 18 residues pruned to eliminate duplicates Z: 26 22.819 1.936 0.598 0.654 0.880 0.640 CB 1.453 26 residues pruned to eliminate duplicates Z: 30 25.648 1.951 0.743 0.639 0.897 0.759 CB 1.371 30 residues pruned to eliminate duplicates Z: 18 23.170 2.000 0.745 0.772 0.882 0.588 CB 1.435 18 residues pruned to eliminate duplicates Z: 16 23.955 2.109 0.737 0.872 0.867 0.667 CB 1.420 16 residues pruned to eliminate duplicates Z: 40 34.090 2.071 0.799 0.682 0.923 0.590 CB 1.343 40 residues pruned to eliminate duplicates Z: 29 23.206 1.960 0.760 0.590 0.893 0.714 CB 1.307 29 residues pruned to eliminate duplicates Z: 17 29.219 2.018 0.944 0.822 1.000 0.875 CB 1.408 17 residues pruned to eliminate duplicates Z: 18 16.972 1.913 0.731 0.589 0.824 0.471 CB 1.387 18 residues pruned to eliminate duplicates Z: 17 29.125 2.074 0.921 0.815 0.938 0.562 CB 1.483 17 residues pruned to eliminate duplicates Z: 24 31.749 1.973 0.879 0.740 0.957 0.652 CB 1.506 33 residues pruned to eliminate duplicates Z: 9 6.859 1.685 0.306 0.682 1.000 0.750 CB 0.932 9 residues pruned to eliminate duplicates Z: 21 11.378 1.763 0.369 0.517 1.000 0.500 CB 1.037 23 residues pruned to eliminate duplicates Z: 6 6.675 1.757 0.214 0.571 1.000 0.600 CB 1.307 6 residues pruned to eliminate duplicates Z: 24 9.223 1.674 0.201 0.472 0.913 0.478 CB 1.078 24 residues pruned to eliminate duplicates Z: 22 9.915 1.751 0.148 0.542 1.000 0.571 CB 1.032 22 residues pruned to eliminate duplicates Z: 17 10.640 1.798 0.107 0.605 1.000 0.625 CB 1.210 17 residues pruned to eliminate duplicates Z: 15 12.374 1.846 0.339 0.690 1.000 0.714 CB 1.124 15 residues pruned to eliminate duplicates Z: 18 9.403 1.752 0.258 0.626 1.000 0.765 CB 0.920 18 residues pruned to eliminate duplicates Z: 16 11.529 1.848 0.177 0.666 1.000 0.600 CB 1.174 16 residues pruned to eliminate duplicates Z: 22 9.955 1.767 0.301 0.554 0.952 0.524 CB 0.942 18 residues pruned to eliminate duplicates Z: 7 7.356 1.831 0.116 0.851 0.833 0.833 CB 1.306 7 residues pruned to eliminate duplicates Z: 17 12.033 1.804 0.403 0.575 1.000 0.688 CB 1.106 22 residues pruned to eliminate duplicates Z: 7 9.683 1.829 0.198 0.863 1.000 0.667 CB 1.323 7 residues pruned to eliminate duplicates Z: 12 8.345 1.656 0.597 0.482 0.909 0.727 CB 1.066 12 residues pruned to eliminate duplicates Z: 23 18.052 1.815 0.482 0.696 0.909 0.727 CB 1.316 23 residues pruned to eliminate duplicates Z: 22 19.357 1.815 0.496 0.744 0.952 0.762 CB 1.313 22 residues pruned to eliminate duplicates Z: 23 19.215 1.854 0.567 0.717 0.955 0.773 CB 1.214 23 residues pruned to eliminate duplicates Z: 23 19.937 1.824 0.580 0.717 0.909 0.682 CB 1.334 23 residues pruned to eliminate duplicates Z: 22 18.804 1.802 0.573 0.716 0.952 0.667 CB 1.249 22 residues pruned to eliminate duplicates Z: 22 18.159 1.827 0.434 0.752 0.905 0.762 CB 1.335 22 residues pruned to eliminate duplicates Z: 21 22.851 1.858 0.696 0.768 0.950 0.800 CB 1.346 21 residues pruned to eliminate duplicates Z: 35 17.785 1.805 0.415 0.641 0.912 0.735 CB 1.148 35 residues pruned to eliminate duplicates Z: 33 18.484 1.793 0.467 0.628 0.969 0.656 CB 1.137 33 residues pruned to eliminate duplicates Z: 28 19.488 1.738 0.550 0.637 1.000 0.556 CB 1.225 28 residues pruned to eliminate duplicates Z: 23 18.360 1.812 0.592 0.743 0.864 0.727 CB 1.264 23 residues pruned to eliminate duplicates Z: 23 21.977 1.851 0.731 0.717 0.955 0.682 CB 1.259 23 residues pruned to eliminate duplicates Z: 22 23.869 1.848 0.804 0.749 0.952 0.619 CB 1.313 22 residues pruned to eliminate duplicates Z: 21 12.307 1.695 0.658 0.676 0.750 0.400 CB 1.111 21 residues pruned to eliminate duplicates Z: 26 16.437 1.746 0.709 0.607 0.840 0.440 CB 1.185 26 residues pruned to eliminate duplicates Z: 23 21.394 1.803 0.781 0.715 0.955 0.455 CB 1.224 23 residues pruned to eliminate duplicates Z: 24 17.220 1.771 0.802 0.645 0.870 0.348 CB 1.130 24 residues pruned to eliminate duplicates Z: 23 19.076 1.804 0.778 0.697 0.909 0.364 CB 1.166 23 residues pruned to eliminate duplicates Z: 22 23.165 1.843 0.753 0.731 1.000 0.619 CB 1.272 22 residues pruned to eliminate duplicates Z: 22 23.578 1.824 0.772 0.767 1.000 0.619 CB 1.257 22 residues pruned to eliminate duplicates Z: 6 2.794 1.657 0.073 0.219 0.800 0.400 CA 1.221 6 residues pruned to eliminate duplicates Z: 11 8.138 1.824 0.414 0.527 1.000 0.600 CB 0.972 11 residues pruned to eliminate duplicates Z: 13 18.793 1.831 0.718 0.833 1.000 0.833 CB 1.294 13 residues pruned to eliminate duplicates Z: 20 11.219 1.778 0.411 0.491 0.789 0.526 CB 1.311 24 residues pruned to eliminate duplicates Z: 21 22.673 1.800 0.748 0.915 0.950 0.900 CB 1.198 21 residues pruned to eliminate duplicates Z: 19 14.318 1.777 0.623 0.547 0.833 0.556 CB 1.342 18 residues pruned to eliminate duplicates Z: 18 18.624 1.782 0.616 0.933 0.941 0.824 CB 1.163 18 residues pruned to eliminate duplicates Z: 17 18.859 1.818 0.940 0.794 0.938 0.562 CB 1.102 17 residues pruned to eliminate duplicates Z: 23 19.872 1.784 0.723 0.802 0.909 0.636 CB 1.165 23 residues pruned to eliminate duplicates Z: 16 24.035 1.840 0.922 0.886 0.933 0.533 CB 1.357 16 residues pruned to eliminate duplicates Z: 28 25.343 1.839 0.781 0.659 0.926 0.519 CB 1.388 27 residues pruned to eliminate duplicates Z: 19 25.101 1.824 1.023 0.908 0.944 0.667 CB 1.206 19 residues pruned to eliminate duplicates Z: 30 18.509 1.771 0.599 0.594 0.793 0.448 CB 1.399 30 residues pruned to eliminate duplicates Z: 15 16.488 1.778 0.797 0.815 0.857 0.714 CB 1.223 15 residues pruned to eliminate duplicates Z: 26 24.548 1.892 0.745 0.677 0.880 0.560 CB 1.436 26 residues pruned to eliminate duplicates Z: 23 28.524 1.830 0.957 0.800 0.955 0.545 CB 1.369 23 residues pruned to eliminate duplicates Z: 17 18.958 1.842 1.084 0.813 0.812 0.438 CB 1.157 17 residues pruned to eliminate duplicates Z: 27 24.762 1.842 0.888 0.642 0.923 0.385 CB 1.325 27 residues pruned to eliminate duplicates Z: 13 7.655 1.527 0.517 0.480 0.917 0.583 CB 1.062 9 residues pruned to eliminate duplicates Z: 20 29.328 1.824 1.160 0.897 0.947 0.684 CB 1.291 24 residues pruned to eliminate duplicates Z: 17 17.726 1.712 0.884 0.849 0.875 0.312 CB 1.164 17 residues pruned to eliminate duplicates Z: 20 18.875 1.808 0.987 0.778 0.737 0.368 CB 1.280 20 residues pruned to eliminate duplicates 289 residues left after pruning, divided into chains as follows: A: 63 B: 36 C: 83 D: 47 E: 34 F: 26 CC for partial structure against native data = 42.57 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.577, Connect. = 0.710 for dens.mod. cycle 1 = 0.300, Contrast = 0.668, Connect. = 0.741 for dens.mod. cycle 2 = 0.300, Contrast = 0.795, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.811, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.826, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.830, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.835, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.837, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.838, Connect. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 0.837, Connect. = 0.770 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1128 peaks > 0.5 sigma used to seed fragment search Space for about 495 unique residues taking solvent into account 291 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 31.379 2.071 0.823 0.895 1.000 0.800 CB 1.539 B: 15 41.665 2.148 1.221 0.895 1.000 0.929 CB 1.672 C: 15 28.156 2.110 0.669 0.905 1.000 0.929 CB 1.521 15 residues pruned to eliminate duplicates D: 8 17.284 2.129 0.429 0.857 1.000 1.000 CA 1.582 8 residues pruned to eliminate duplicates E: 13 19.415 2.065 0.541 0.905 0.917 0.917 CB 1.368 F: 15 29.442 2.143 0.725 0.882 1.000 0.929 CB 1.540 15 residues pruned to eliminate duplicates G: 16 31.182 2.064 0.767 0.906 1.000 0.933 CB 1.570 16 residues pruned to eliminate duplicates H: 15 28.701 2.169 0.656 0.928 1.000 0.929 CB 1.496 15 residues pruned to eliminate duplicates I: 16 25.846 2.049 0.671 0.908 0.933 0.867 CA 1.483 16 residues pruned to eliminate duplicates J: 16 28.643 2.037 0.686 0.901 1.000 0.800 CA 1.538 16 residues pruned to eliminate duplicates K: 64 47.998 2.103 0.815 0.669 0.937 0.730 CB 1.447 15 residues pruned to eliminate duplicates L: 15 39.814 2.130 1.205 0.892 1.000 0.714 CB 1.627 15 residues pruned to eliminate duplicates M: 16 23.917 1.889 0.734 0.883 1.000 0.867 CB 1.362 13 residues pruned to eliminate duplicates N: 15 21.784 1.897 0.849 0.926 0.929 0.714 CB 1.254 O: 11 17.439 2.157 0.140 0.934 1.000 1.000 CA 1.565 P: 24 25.635 2.106 0.666 0.681 0.957 0.913 CB 1.348 Q: 15 42.428 2.155 1.221 0.892 1.000 0.714 CB 1.702 15 residues pruned to eliminate duplicates R: 16 29.281 2.045 0.638 0.915 1.000 0.867 CA 1.594 16 residues pruned to eliminate duplicates S: 17 23.392 1.953 0.676 0.883 1.000 0.688 CB 1.292 17 residues pruned to eliminate duplicates T: 26 19.524 2.033 0.549 0.623 0.960 0.840 CB 1.150 26 residues pruned to eliminate duplicates U: 15 26.340 2.063 0.546 0.889 1.000 0.786 CA 1.588 15 residues pruned to eliminate duplicates V: 65 38.090 2.072 0.598 0.625 0.922 0.562 CB 1.387 65 residues pruned to eliminate duplicates W: 15 32.472 2.193 0.717 0.907 1.000 1.000 CA 1.638 15 residues pruned to eliminate duplicates X: 15 22.768 1.913 0.770 0.883 1.000 0.643 CB 1.299 16 residues pruned to eliminate duplicates Y: 16 23.428 2.010 0.444 0.878 1.000 0.933 CB 1.512 16 residues pruned to eliminate duplicates Z: 12 21.263 2.025 0.628 0.895 1.000 0.909 CB 1.395 11 residues pruned to eliminate duplicates Z: 12 22.238 2.037 0.508 0.913 1.000 1.000 CB 1.545 12 residues pruned to eliminate duplicates Z: 20 14.845 1.855 0.708 0.432 0.895 0.474 CB 1.289 20 residues pruned to eliminate duplicates Z: 11 22.375 2.163 0.564 0.920 1.000 0.900 CB 1.472 11 residues pruned to eliminate duplicates Z: 17 20.695 1.750 1.040 0.879 1.000 0.625 CB 1.051 16 residues pruned to eliminate duplicates Z: 75 33.511 1.994 0.714 0.531 0.865 0.514 CB 1.278 24 residues pruned to eliminate duplicates Z: 64 48.556 2.108 0.831 0.667 0.968 0.524 CB 1.403 64 residues pruned to eliminate duplicates Z: 15 34.539 2.177 0.772 0.884 1.000 0.857 CB 1.730 15 residues pruned to eliminate duplicates Z: 15 13.838 1.779 0.495 0.842 0.929 0.857 CB 1.116 15 residues pruned to eliminate duplicates Z: 13 22.548 1.973 0.579 0.865 0.917 0.833 CB 1.670 14 residues pruned to eliminate duplicates Z: 14 17.346 1.843 0.570 0.910 1.000 0.846 CB 1.179 14 residues pruned to eliminate duplicates Z: 8 10.790 1.955 0.588 0.828 0.714 0.714 CA 1.385 8 residues pruned to eliminate duplicates Z: 11 16.905 2.137 0.125 0.927 1.000 1.000 CB 1.558 11 residues pruned to eliminate duplicates Z: 14 22.333 2.040 0.525 0.928 1.000 0.846 CB 1.394 14 residues pruned to eliminate duplicates Z: 22 15.210 1.800 0.542 0.497 0.952 0.429 CB 1.260 22 residues pruned to eliminate duplicates Z: 12 18.215 2.082 0.272 0.917 1.000 1.000 CB 1.464 12 residues pruned to eliminate duplicates Z: 13 23.847 1.961 0.760 0.855 1.000 0.750 CB 1.472 13 residues pruned to eliminate duplicates Z: 13 14.279 1.872 0.602 0.919 1.000 0.917 CB 0.968 13 residues pruned to eliminate duplicates Z: 12 22.887 2.028 0.684 0.888 0.909 0.727 CB 1.601 12 residues pruned to eliminate duplicates Z: 15 30.107 2.153 0.898 0.902 0.929 0.857 CB 1.512 15 residues pruned to eliminate duplicates Z: 16 24.110 2.013 0.731 0.908 1.000 0.800 CB 1.268 16 residues pruned to eliminate duplicates Z: 16 11.375 1.839 0.586 0.379 0.867 0.667 CB 1.322 Z: 19 17.159 1.861 0.698 0.561 0.889 0.556 CB 1.357 19 residues pruned to eliminate duplicates Z: 17 23.091 1.894 0.616 0.879 1.000 0.688 CB 1.367 17 residues pruned to eliminate duplicates Z: 51 37.046 2.111 0.694 0.616 0.940 0.640 CB 1.397 51 residues pruned to eliminate duplicates Z: 15 15.371 1.760 0.739 0.829 1.000 0.786 CB 1.010 15 residues pruned to eliminate duplicates Z: 17 24.806 1.959 0.635 0.907 1.000 0.875 CB 1.376 17 residues pruned to eliminate duplicates Z: 14 18.696 1.792 0.780 0.914 1.000 0.923 CB 1.150 14 residues pruned to eliminate duplicates Z: 7 6.645 1.817 0.104 0.812 1.000 0.667 CB 1.031 Z: 16 32.024 2.058 0.874 0.931 1.000 0.933 CA 1.499 16 residues pruned to eliminate duplicates Z: 18 24.720 1.829 0.616 0.923 1.000 0.824 CB 1.425 Z: 16 24.379 2.020 0.463 0.900 1.000 0.933 CA 1.521 16 residues pruned to eliminate duplicates Z: 12 24.372 2.156 0.637 0.936 1.000 0.727 CB 1.450 12 residues pruned to eliminate duplicates Z: 17 19.778 1.848 0.913 0.817 0.938 0.812 CB 1.132 17 residues pruned to eliminate duplicates Z: 53 42.058 2.129 0.708 0.666 0.962 0.750 CB 1.430 53 residues pruned to eliminate duplicates Z: 16 21.059 1.964 0.882 0.917 0.933 0.733 CB 1.112 16 residues pruned to eliminate duplicates Z: 17 20.710 1.949 0.558 0.909 0.938 0.750 CB 1.291 17 residues pruned to eliminate duplicates Z: 7 6.093 1.729 0.567 0.411 0.667 0.167 N 1.511 7 residues pruned to eliminate duplicates Z: 17 18.357 1.897 0.830 0.823 1.000 0.875 CB 0.999 17 residues pruned to eliminate duplicates Z: 14 23.482 2.024 0.597 0.939 1.000 1.000 CB 1.400 14 residues pruned to eliminate duplicates Z: 18 26.444 1.850 0.734 0.922 1.000 0.941 CB 1.406 18 residues pruned to eliminate duplicates Z: 12 18.315 2.042 0.418 0.902 1.000 0.909 CB 1.360 12 residues pruned to eliminate duplicates Z: 50 41.688 2.129 0.854 0.684 0.939 0.633 CB 1.357 50 residues pruned to eliminate duplicates Z: 14 28.250 2.072 0.770 0.944 1.000 1.000 CB 1.479 14 residues pruned to eliminate duplicates Z: 15 19.554 1.750 0.844 0.858 1.000 0.643 CB 1.193 15 residues pruned to eliminate duplicates Z: 16 18.812 1.997 0.808 0.827 0.933 0.733 CB 1.087 16 residues pruned to eliminate duplicates Z: 13 21.323 2.040 0.502 0.905 1.000 0.917 CB 1.430 13 residues pruned to eliminate duplicates Z: 13 19.082 1.734 1.090 0.890 0.917 0.583 CB 1.194 10 residues pruned to eliminate duplicates Z: 12 25.670 2.037 0.726 0.891 1.000 0.818 CB 1.583 12 residues pruned to eliminate duplicates Z: 15 20.587 1.987 1.056 0.898 0.929 0.786 CB 1.037 15 residues pruned to eliminate duplicates Z: 13 19.068 1.954 0.410 0.837 1.000 0.833 CB 1.494 13 residues pruned to eliminate duplicates Z: 7 7.320 1.566 0.400 0.849 0.833 0.667 CB 1.213 Z: 13 24.992 2.038 0.900 0.899 1.000 0.833 CB 1.332 13 residues pruned to eliminate duplicates Z: 10 10.223 1.708 0.805 0.758 0.667 0.556 CB 1.318 10 residues pruned to eliminate duplicates Z: 16 29.999 2.057 0.821 0.931 0.933 0.867 CB 1.549 16 residues pruned to eliminate duplicates Z: 21 20.551 2.058 0.599 0.661 0.800 0.700 CB 1.503 21 residues pruned to eliminate duplicates Z: 18 18.834 1.821 0.284 0.922 1.000 0.824 CB 1.374 18 residues pruned to eliminate duplicates 7 1.624 1.653 0.012 0.409 0.333 0.333 CB 1.309 ? Z: 15 35.927 2.135 0.918 0.927 1.000 1.000 CB 1.644 15 residues pruned to eliminate duplicates Z: 38 22.715 1.946 0.470 0.538 0.946 0.568 CB 1.329 16 residues pruned to eliminate duplicates Z: 12 15.098 2.066 0.121 0.926 1.000 1.000 CB 1.378 12 residues pruned to eliminate duplicates Z: 10 7.243 1.838 0.492 0.465 0.778 0.333 CB 1.174 9 residues pruned to eliminate duplicates Z: 19 22.747 1.983 0.701 0.597 1.000 0.611 CB 1.448 19 residues pruned to eliminate duplicates Z: 16 25.435 2.029 0.822 0.852 1.000 0.800 CB 1.314 16 residues pruned to eliminate duplicates Z: 15 24.057 1.956 0.955 0.898 0.857 0.571 CB 1.402 15 residues pruned to eliminate duplicates Z: 47 33.082 2.096 0.641 0.589 0.935 0.717 CB 1.394 47 residues pruned to eliminate duplicates Z: 6 6.822 1.863 0.264 0.797 0.800 0.600 CB 1.248 6 residues pruned to eliminate duplicates Z: 14 25.456 2.053 1.163 0.922 1.000 0.538 CB 1.118 14 residues pruned to eliminate duplicates Z: 18 21.278 1.791 0.668 0.902 0.941 0.588 CB 1.309 18 residues pruned to eliminate duplicates Z: 18 19.812 1.720 0.437 0.940 1.000 0.941 O 1.350 18 residues pruned to eliminate duplicates Z: 7 9.380 1.769 0.768 0.782 0.833 0.667 CB 1.147 Z: 10 4.025 1.708 0.532 0.338 0.556 0.333 CB 1.102 Z: 8 3.910 1.789 0.619 0.406 0.571 0.571 CB 0.986 8 residues pruned to eliminate duplicates Z: 41 22.968 1.929 0.662 0.522 0.950 0.450 CB 1.166 41 residues pruned to eliminate duplicates Z: 17 24.208 1.962 0.718 0.892 1.000 0.688 CB 1.291 17 residues pruned to eliminate duplicates Z: 8 7.238 1.618 0.670 0.799 0.714 0.714 CA 1.091 8 residues pruned to eliminate duplicates Z: 17 22.239 1.887 0.603 0.900 1.000 0.875 CB 1.313 17 residues pruned to eliminate duplicates Z: 18 19.674 1.808 0.340 0.894 1.000 0.941 CB 1.412 18 residues pruned to eliminate duplicates Z: 15 13.931 1.857 0.441 0.513 0.929 0.643 CA 1.479 15 residues pruned to eliminate duplicates Z: 13 26.862 2.108 0.924 0.924 0.917 0.833 CB 1.465 13 residues pruned to eliminate duplicates Z: 15 15.975 1.909 0.463 0.566 1.000 0.643 CB 1.434 15 residues pruned to eliminate duplicates Z: 17 24.055 1.981 0.739 0.922 0.938 0.875 CB 1.310 17 residues pruned to eliminate duplicates Z: 18 23.838 1.784 0.793 0.859 1.000 0.647 CB 1.330 18 residues pruned to eliminate duplicates Z: 44 22.957 1.971 0.718 0.468 0.837 0.512 CB 1.276 44 residues pruned to eliminate duplicates Z: 19 28.729 1.908 1.078 0.934 0.944 0.833 CB 1.261 17 residues pruned to eliminate duplicates Z: 18 21.788 1.814 0.642 0.894 0.941 0.765 CB 1.352 18 residues pruned to eliminate duplicates Z: 19 7.905 1.719 0.124 0.465 0.889 0.444 CB 1.125 7 residues pruned to eliminate duplicates Z: 32 26.273 2.115 0.706 0.520 0.903 0.516 CB 1.420 32 residues pruned to eliminate duplicates Z: 12 20.525 2.024 0.517 0.903 1.000 0.636 CB 1.437 12 residues pruned to eliminate duplicates Z: 14 5.497 1.761 0.394 0.279 0.692 0.462 CB 1.151 14 residues pruned to eliminate duplicates Z: 19 23.803 1.817 0.487 0.905 1.000 0.944 CB 1.478 19 residues pruned to eliminate duplicates Z: 18 22.190 1.844 0.444 0.930 1.000 0.882 CB 1.413 18 residues pruned to eliminate duplicates Z: 20 10.330 1.881 0.410 0.427 0.842 0.684 CB 1.145 20 residues pruned to eliminate duplicates Z: 18 17.976 1.774 0.247 0.908 1.000 0.882 CB 1.400 18 residues pruned to eliminate duplicates Z: 12 12.167 1.848 0.431 0.745 0.909 0.636 CB 1.225 12 residues pruned to eliminate duplicates Z: 9 17.231 1.941 0.651 0.796 1.000 0.625 CB 1.467 9 residues pruned to eliminate duplicates Z: 13 24.229 1.979 0.527 0.918 1.000 0.833 CA 1.632 13 residues pruned to eliminate duplicates Z: 11 6.806 1.816 0.273 0.423 1.000 0.500 CB 1.009 12 residues pruned to eliminate duplicates Z: 19 10.285 1.851 0.499 0.448 0.889 0.500 CB 1.037 26 residues pruned to eliminate duplicates Z: 10 17.407 1.932 0.533 0.897 1.000 0.889 CB 1.402 10 residues pruned to eliminate duplicates Z: 15 21.880 2.061 0.848 0.926 1.000 0.857 CB 1.076 15 residues pruned to eliminate duplicates Z: 16 16.343 1.939 0.369 0.910 1.000 1.000 CB 1.127 16 residues pruned to eliminate duplicates Z: 14 25.047 2.021 1.087 0.936 0.923 0.385 CB 1.242 14 residues pruned to eliminate duplicates Z: 16 18.087 1.833 0.741 0.777 0.933 0.733 CB 1.228 16 residues pruned to eliminate duplicates Z: 7 17.577 2.083 0.595 0.860 1.000 0.667 CB 1.587 7 residues pruned to eliminate duplicates Z: 18 20.315 1.845 0.454 0.921 1.000 0.882 CB 1.292 18 residues pruned to eliminate duplicates Z: 19 23.094 1.776 0.955 0.856 0.889 0.667 CB 1.300 19 residues pruned to eliminate duplicates 6 0.661 1.450 0.351 0.443 0.800 0.400 CB 0.200 ? Z: 17 18.460 1.942 0.747 0.530 0.875 0.562 CB 1.509 19 residues pruned to eliminate duplicates Z: 17 18.759 1.844 0.280 0.923 1.000 0.938 CB 1.397 17 residues pruned to eliminate duplicates Z: 18 9.997 1.943 0.448 0.298 0.882 0.529 CB 1.224 18 residues pruned to eliminate duplicates Z: 13 19.656 1.966 0.501 0.840 0.917 0.750 CB 1.565 13 residues pruned to eliminate duplicates Z: 7 15.912 2.015 0.574 0.850 1.000 0.833 CA 1.518 7 residues pruned to eliminate duplicates Z: 38 30.954 2.043 0.572 0.758 0.919 0.784 CB 1.372 38 residues pruned to eliminate duplicates Z: 26 28.018 2.033 0.728 0.749 0.920 0.600 CB 1.388 26 residues pruned to eliminate duplicates Z: 13 19.803 1.934 0.837 0.860 0.833 0.750 CB 1.420 13 residues pruned to eliminate duplicates Z: 14 6.257 1.749 0.218 0.462 1.000 0.692 CB 0.847 14 residues pruned to eliminate duplicates Z: 11 18.551 1.911 0.504 0.875 1.000 1.000 CB 1.484 11 residues pruned to eliminate duplicates Z: 48 19.757 1.929 0.435 0.562 0.894 0.681 CB 1.096 49 residues pruned to eliminate duplicates Z: 16 17.056 1.931 0.659 0.480 0.867 0.467 CB 1.618 16 residues pruned to eliminate duplicates Z: 46 27.933 1.993 0.685 0.595 0.867 0.600 CB 1.307 46 residues pruned to eliminate duplicates Z: 23 18.271 1.795 0.469 0.732 0.909 0.727 CB 1.320 18 residues pruned to eliminate duplicates Z: 14 23.246 2.102 1.062 0.867 1.000 0.692 CB 1.088 14 residues pruned to eliminate duplicates Z: 8 9.141 1.884 0.889 0.518 0.857 0.571 CB 1.113 8 residues pruned to eliminate duplicates Z: 6 4.525 1.737 0.626 0.271 0.800 0.600 CB 1.161 6 residues pruned to eliminate duplicates Z: 24 14.285 1.917 0.699 0.490 0.739 0.565 CB 1.250 24 residues pruned to eliminate duplicates Z: 15 31.579 2.074 1.019 0.872 1.000 0.643 CB 1.470 15 residues pruned to eliminate duplicates Z: 16 17.305 1.889 0.480 0.893 0.933 0.733 CB 1.229 16 residues pruned to eliminate duplicates Z: 21 28.684 1.804 0.949 0.912 0.950 0.800 CB 1.360 21 residues pruned to eliminate duplicates Z: 12 3.914 1.699 0.296 0.302 0.636 0.364 CB 1.050 13 residues pruned to eliminate duplicates Z: 15 11.327 1.865 0.453 0.377 1.000 0.571 CB 1.274 15 residues pruned to eliminate duplicates Z: 18 17.499 1.800 0.689 0.909 0.882 0.588 CB 1.123 18 residues pruned to eliminate duplicates Z: 18 18.398 1.792 0.783 0.913 0.941 0.471 CB 1.051 18 residues pruned to eliminate duplicates Z: 14 25.791 2.053 1.154 0.916 1.000 0.462 CB 1.142 14 residues pruned to eliminate duplicates Z: 14 20.971 2.041 0.522 0.904 0.923 0.923 CB 1.444 14 residues pruned to eliminate duplicates Z: 43 35.867 2.090 0.614 0.749 0.905 0.738 CB 1.453 43 residues pruned to eliminate duplicates Z: 42 17.370 1.902 0.639 0.445 0.829 0.415 CB 1.110 42 residues pruned to eliminate duplicates Z: 9 8.892 1.870 0.928 0.497 0.875 0.750 CB 0.999 9 residues pruned to eliminate duplicates Z: 14 4.323 1.565 -0.021 0.243 0.923 0.231 CB 1.140 14 residues pruned to eliminate duplicates 6 1.134 1.617 0.903 0.802 0.800 0.600 CB 0.158 ? Z: 25 16.341 2.053 0.786 0.452 0.833 0.417 CB 1.146 25 residues pruned to eliminate duplicates Z: 19 21.198 1.843 0.610 0.898 0.944 0.889 CB 1.275 19 residues pruned to eliminate duplicates Z: 6 2.570 1.563 0.008 0.414 0.800 0.800 CB 0.998 Z: 15 32.817 2.134 0.820 0.876 1.000 0.786 CA 1.641 16 residues pruned to eliminate duplicates Z: 21 15.598 1.741 0.546 0.903 0.800 0.750 CB 1.154 21 residues pruned to eliminate duplicates Z: 18 23.377 1.780 0.773 0.919 1.000 0.647 CB 1.266 18 residues pruned to eliminate duplicates Z: 9 13.178 1.879 0.376 0.856 1.000 0.500 CA 1.330 9 residues pruned to eliminate duplicates Z: 77 42.933 2.030 0.775 0.641 0.921 0.632 CB 1.300 73 residues pruned to eliminate duplicates Z: 17 23.472 1.919 0.806 0.883 0.938 0.812 CB 1.306 17 residues pruned to eliminate duplicates Z: 7 2.879 1.361 0.946 0.263 0.667 0.333 N 0.872 Z: 17 21.061 1.924 0.576 0.889 1.000 0.750 CB 1.250 17 residues pruned to eliminate duplicates Z: 18 15.869 1.963 0.354 0.571 0.941 0.765 CB 1.436 18 residues pruned to eliminate duplicates Z: 13 4.431 1.726 0.208 0.450 0.833 0.417 CB 0.775 Z: 12 6.734 1.592 0.483 0.456 0.727 0.455 CB 1.236 12 residues pruned to eliminate duplicates Z: 14 4.965 1.574 0.620 0.123 0.692 0.308 CB 1.252 Z: 18 9.446 1.715 0.470 0.513 0.706 0.471 CB 1.272 18 residues pruned to eliminate duplicates Z: 17 23.802 1.944 0.799 0.905 0.938 0.562 CB 1.292 17 residues pruned to eliminate duplicates Z: 18 19.689 1.814 0.902 0.847 1.000 0.529 CB 1.028 18 residues pruned to eliminate duplicates Z: 14 25.218 2.048 0.590 0.916 1.000 0.923 CB 1.517 14 residues pruned to eliminate duplicates Z: 19 19.621 1.805 0.369 0.925 0.944 0.778 CB 1.390 19 residues pruned to eliminate duplicates Z: 34 16.649 1.797 0.336 0.625 0.879 0.697 CB 1.222 37 residues pruned to eliminate duplicates Z: 8 13.268 1.926 0.389 0.682 1.000 0.857 CB 1.585 8 residues pruned to eliminate duplicates Z: 13 12.764 1.826 0.576 0.860 0.917 0.417 CB 1.027 13 residues pruned to eliminate duplicates Z: 26 26.230 2.026 0.568 0.647 0.920 0.720 CB 1.565 26 residues pruned to eliminate duplicates Z: 16 30.200 2.054 0.713 0.908 1.000 1.000 CB 1.574 15 residues pruned to eliminate duplicates Z: 19 6.880 1.575 0.376 0.446 0.833 0.500 CB 0.948 19 residues pruned to eliminate duplicates Z: 18 17.064 1.691 0.883 0.798 0.941 0.471 CB 1.064 18 residues pruned to eliminate duplicates Z: 53 41.513 2.128 0.788 0.661 0.904 0.712 CB 1.441 53 residues pruned to eliminate duplicates Z: 7 4.257 1.809 0.014 0.455 1.000 0.667 CB 0.992 Z: 13 22.331 1.922 0.806 0.915 0.917 0.917 CB 1.432 13 residues pruned to eliminate duplicates Z: 17 24.468 1.876 0.858 0.910 1.000 0.438 CB 1.245 17 residues pruned to eliminate duplicates Z: 15 7.836 1.679 0.217 0.415 0.857 0.500 CB 1.307 8 residues pruned to eliminate duplicates Z: 20 19.546 2.021 0.624 0.610 0.947 0.684 CB 1.300 20 residues pruned to eliminate duplicates Z: 17 18.813 1.806 0.832 0.851 0.938 0.312 CB 1.122 17 residues pruned to eliminate duplicates Z: 13 15.276 1.946 0.802 0.876 0.917 0.833 CB 0.997 13 residues pruned to eliminate duplicates Z: 14 19.634 1.958 0.476 0.897 1.000 0.923 CB 1.349 14 residues pruned to eliminate duplicates Z: 16 19.468 1.896 0.779 0.881 0.933 0.733 CB 1.157 16 residues pruned to eliminate duplicates Z: 10 12.515 1.591 0.752 0.815 0.889 0.778 N 1.280 10 residues pruned to eliminate duplicates Z: 15 14.215 1.816 0.750 0.737 0.929 0.714 CB 1.041 15 residues pruned to eliminate duplicates Z: 15 16.978 1.927 0.697 0.528 0.929 0.643 CB 1.453 15 residues pruned to eliminate duplicates Z: 7 4.542 1.739 0.274 0.304 0.833 0.667 CB 1.248 7 residues pruned to eliminate duplicates Z: 17 12.779 2.097 0.282 0.597 0.875 0.688 CB 1.238 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 61 45.363 2.093 0.764 0.696 0.967 0.667 CB 1.372 61 residues pruned to eliminate duplicates Z: 62 42.853 2.107 0.740 0.628 0.967 0.689 CB 1.371 62 residues pruned to eliminate duplicates Z: 63 42.506 2.103 0.673 0.659 0.952 0.742 CB 1.391 63 residues pruned to eliminate duplicates Z: 64 46.214 2.123 0.693 0.645 0.952 0.714 CB 1.486 64 residues pruned to eliminate duplicates Z: 62 41.828 2.107 0.550 0.678 0.984 0.689 CB 1.415 62 residues pruned to eliminate duplicates Z: 63 47.089 2.125 0.700 0.664 0.984 0.710 CB 1.445 63 residues pruned to eliminate duplicates Z: 63 50.280 2.136 0.799 0.692 0.952 0.694 CB 1.466 63 residues pruned to eliminate duplicates Z: 42 40.055 2.115 0.771 0.726 0.951 0.659 CB 1.432 42 residues pruned to eliminate duplicates Z: 64 42.615 2.116 0.671 0.674 0.937 0.714 CB 1.381 64 residues pruned to eliminate duplicates Z: 17 21.520 1.845 0.726 0.809 1.000 0.812 CB 1.291 17 residues pruned to eliminate duplicates Z: 64 38.623 2.053 0.650 0.627 0.952 0.651 CB 1.338 64 residues pruned to eliminate duplicates Z: 62 43.231 2.132 0.639 0.665 0.951 0.754 CB 1.430 62 residues pruned to eliminate duplicates Z: 25 28.664 2.074 0.597 0.751 1.000 0.792 CB 1.412 25 residues pruned to eliminate duplicates Z: 63 47.488 2.132 0.703 0.674 0.952 0.726 CB 1.486 70 residues pruned to eliminate duplicates Z: 18 24.131 1.949 0.704 0.810 1.000 0.706 CB 1.345 18 residues pruned to eliminate duplicates Z: 49 38.767 2.086 0.656 0.678 0.979 0.729 CB 1.403 49 residues pruned to eliminate duplicates Z: 62 45.916 2.125 0.770 0.647 0.951 0.689 CB 1.432 62 residues pruned to eliminate duplicates Z: 25 32.527 2.081 0.769 0.780 0.958 0.708 CB 1.471 25 residues pruned to eliminate duplicates Z: 48 39.881 2.099 0.740 0.643 0.979 0.702 CB 1.424 48 residues pruned to eliminate duplicates Z: 63 39.343 2.099 0.602 0.637 0.919 0.661 CB 1.421 63 residues pruned to eliminate duplicates Z: 77 42.236 2.039 0.696 0.573 0.921 0.658 CB 1.417 77 residues pruned to eliminate duplicates Z: 65 40.217 2.068 0.676 0.652 0.922 0.656 CB 1.365 65 residues pruned to eliminate duplicates Z: 63 43.967 2.097 0.638 0.687 0.968 0.677 CB 1.415 63 residues pruned to eliminate duplicates Z: 64 47.639 2.117 0.745 0.665 0.968 0.683 CB 1.440 64 residues pruned to eliminate duplicates Z: 62 41.483 2.116 0.630 0.657 0.934 0.689 CB 1.425 62 residues pruned to eliminate duplicates Z: 46 44.130 2.127 0.858 0.688 0.978 0.689 CB 1.433 46 residues pruned to eliminate duplicates Z: 64 45.331 2.104 0.783 0.653 0.952 0.635 CB 1.386 64 residues pruned to eliminate duplicates Z: 62 40.874 2.104 0.719 0.641 0.918 0.623 CB 1.381 62 residues pruned to eliminate duplicates Z: 44 34.364 2.053 0.639 0.654 0.977 0.814 CB 1.382 44 residues pruned to eliminate duplicates Z: 64 47.904 2.108 0.802 0.667 0.952 0.698 CB 1.429 64 residues pruned to eliminate duplicates Z: 66 42.876 2.084 0.713 0.671 0.938 0.769 CB 1.356 66 residues pruned to eliminate duplicates Z: 64 43.181 2.096 0.763 0.645 0.937 0.651 CB 1.372 64 residues pruned to eliminate duplicates Z: 64 43.456 2.097 0.755 0.654 0.952 0.619 CB 1.354 64 residues pruned to eliminate duplicates Z: 46 35.188 2.102 0.804 0.634 0.889 0.644 CB 1.373 46 residues pruned to eliminate duplicates Z: 62 49.337 2.139 0.772 0.675 0.984 0.803 CB 1.442 62 residues pruned to eliminate duplicates Z: 64 45.515 2.109 0.800 0.648 0.952 0.667 CB 1.381 64 residues pruned to eliminate duplicates Z: 38 39.481 2.159 0.880 0.630 1.000 0.730 CB 1.415 38 residues pruned to eliminate duplicates Z: 62 46.086 2.115 0.810 0.655 0.951 0.639 CB 1.404 62 residues pruned to eliminate duplicates Z: 64 45.672 2.083 0.727 0.650 0.952 0.667 CB 1.461 64 residues pruned to eliminate duplicates Z: 62 49.478 2.145 0.832 0.672 0.967 0.689 CB 1.422 62 residues pruned to eliminate duplicates Z: 39 34.476 2.124 0.837 0.601 0.947 0.658 CB 1.373 39 residues pruned to eliminate duplicates Z: 47 42.784 2.122 0.907 0.617 0.978 0.674 CB 1.427 47 residues pruned to eliminate duplicates Z: 20 17.808 2.056 0.691 0.646 0.842 0.579 CB 1.217 20 residues pruned to eliminate duplicates Z: 67 43.377 2.073 0.720 0.639 0.955 0.742 CB 1.378 67 residues pruned to eliminate duplicates Z: 19 26.467 2.082 0.502 0.745 1.000 0.944 CB 1.603 19 residues pruned to eliminate duplicates Z: 21 20.565 2.051 0.684 0.672 0.900 0.550 CB 1.263 21 residues pruned to eliminate duplicates Z: 62 47.118 2.138 0.755 0.699 0.934 0.689 CB 1.435 62 residues pruned to eliminate duplicates Z: 21 26.021 2.088 0.751 0.670 0.950 0.800 CB 1.432 21 residues pruned to eliminate duplicates Z: 63 48.577 2.124 0.740 0.701 0.952 0.726 CB 1.460 63 residues pruned to eliminate duplicates Z: 46 37.760 2.133 0.854 0.613 0.867 0.711 CB 1.476 46 residues pruned to eliminate duplicates Z: 20 26.746 2.065 0.848 0.708 0.895 0.632 CB 1.487 20 residues pruned to eliminate duplicates Z: 20 27.505 2.088 0.821 0.704 0.895 0.895 CB 1.539 20 residues pruned to eliminate duplicates Z: 47 39.301 2.156 0.785 0.626 0.913 0.739 CB 1.465 47 residues pruned to eliminate duplicates Z: 21 20.202 1.975 0.596 0.649 0.900 0.700 CB 1.385 21 residues pruned to eliminate duplicates Z: 39 35.785 2.158 0.762 0.672 0.895 0.763 CB 1.456 39 residues pruned to eliminate duplicates Z: 35 29.402 2.115 0.736 0.605 0.912 0.647 CB 1.363 35 residues pruned to eliminate duplicates Z: 33 24.289 1.950 0.811 0.546 0.906 0.656 CB 1.282 33 residues pruned to eliminate duplicates Z: 20 26.884 2.053 0.832 0.715 0.895 0.737 CB 1.509 20 residues pruned to eliminate duplicates Z: 34 32.118 2.083 0.909 0.617 0.879 0.545 CB 1.432 34 residues pruned to eliminate duplicates Z: 62 50.661 2.124 0.870 0.712 0.951 0.705 CB 1.416 82 residues pruned to eliminate duplicates Z: 13 26.588 1.954 0.845 0.882 1.000 0.667 CB 1.541 13 residues pruned to eliminate duplicates Z: 11 6.580 1.690 0.811 0.281 0.700 0.400 CB 1.243 18 residues pruned to eliminate duplicates Z: 6 2.762 1.352 0.742 0.377 0.800 0.600 CB 0.748 6 residues pruned to eliminate duplicates Z: 38 26.632 2.031 0.632 0.510 0.919 0.622 CB 1.423 38 residues pruned to eliminate duplicates Z: 7 7.438 1.770 0.580 0.503 1.000 0.833 CB 1.083 7 residues pruned to eliminate duplicates Z: 31 15.590 1.955 0.490 0.334 0.933 0.533 CB 1.256 31 residues pruned to eliminate duplicates Z: 36 25.812 2.038 0.616 0.525 0.886 0.657 CB 1.459 41 residues pruned to eliminate duplicates Z: 20 27.116 2.034 0.817 0.772 0.947 0.579 CB 1.397 20 residues pruned to eliminate duplicates Z: 38 28.145 1.997 0.743 0.575 0.919 0.730 CB 1.346 36 residues pruned to eliminate duplicates Z: 14 25.089 2.076 0.831 0.896 1.000 0.923 CB 1.311 14 residues pruned to eliminate duplicates Z: 28 28.295 2.075 0.642 0.587 1.000 0.667 CB 1.471 28 residues pruned to eliminate duplicates Z: 34 32.125 2.086 0.869 0.569 0.970 0.727 CB 1.385 38 residues pruned to eliminate duplicates Z: 16 31.337 2.088 0.701 0.917 1.000 0.867 CB 1.608 16 residues pruned to eliminate duplicates Z: 35 32.634 2.044 0.848 0.582 0.971 0.676 CB 1.411 35 residues pruned to eliminate duplicates Z: 16 29.787 2.057 0.679 0.908 1.000 0.933 CA 1.581 16 residues pruned to eliminate duplicates Z: 37 27.059 1.977 0.666 0.546 0.944 0.667 CB 1.386 37 residues pruned to eliminate duplicates Z: 35 28.480 2.034 0.758 0.588 0.912 0.706 CB 1.376 35 residues pruned to eliminate duplicates Z: 35 29.321 2.036 0.808 0.543 0.941 0.676 CB 1.392 34 residues pruned to eliminate duplicates Z: 15 37.627 2.151 1.040 0.927 1.000 0.786 CB 1.605 16 residues pruned to eliminate duplicates Z: 15 38.021 2.143 1.071 0.931 1.000 0.929 CB 1.599 15 residues pruned to eliminate duplicates Z: 38 27.282 1.983 0.702 0.538 0.919 0.676 CB 1.393 38 residues pruned to eliminate duplicates Z: 31 14.975 1.795 0.513 0.534 0.833 0.633 CB 1.168 31 residues pruned to eliminate duplicates Z: 23 18.795 1.925 0.559 0.660 0.864 0.636 CB 1.332 15 residues pruned to eliminate duplicates Z: 16 22.429 1.944 0.600 0.869 1.000 0.667 CB 1.360 16 residues pruned to eliminate duplicates Z: 26 23.429 1.923 0.668 0.650 0.920 0.680 CB 1.381 26 residues pruned to eliminate duplicates Z: 19 22.536 1.939 0.767 0.739 1.000 0.611 CB 1.251 19 residues pruned to eliminate duplicates Z: 24 23.977 1.964 0.558 0.700 0.957 0.739 CB 1.423 24 residues pruned to eliminate duplicates Z: 20 18.034 1.911 0.588 0.752 0.895 0.579 CB 1.217 20 residues pruned to eliminate duplicates Z: 19 25.885 1.941 0.699 0.772 1.000 0.667 CB 1.455 19 residues pruned to eliminate duplicates Z: 16 21.116 2.036 0.637 0.868 0.867 0.733 CB 1.379 16 residues pruned to eliminate duplicates Z: 17 20.133 2.013 0.650 0.796 0.875 0.750 CB 1.337 17 residues pruned to eliminate duplicates Z: 17 23.609 1.994 0.925 0.809 0.938 0.812 CB 1.253 17 residues pruned to eliminate duplicates Z: 16 22.272 1.993 0.831 0.852 0.867 0.533 CB 1.344 16 residues pruned to eliminate duplicates Z: 25 26.030 1.934 0.825 0.694 0.917 0.708 CB 1.375 25 residues pruned to eliminate duplicates Z: 16 20.133 2.038 0.548 0.832 0.933 0.733 CB 1.326 16 residues pruned to eliminate duplicates Z: 24 18.639 1.901 0.619 0.493 0.870 0.565 CB 1.463 24 residues pruned to eliminate duplicates Z: 39 30.142 2.032 0.634 0.664 0.921 0.711 CB 1.374 39 residues pruned to eliminate duplicates Z: 24 21.533 1.939 0.692 0.604 0.913 0.652 CB 1.358 24 residues pruned to eliminate duplicates Z: 42 29.603 1.972 0.680 0.631 0.902 0.488 CB 1.368 42 residues pruned to eliminate duplicates Z: 48 27.175 1.947 0.664 0.532 0.915 0.532 CB 1.296 48 residues pruned to eliminate duplicates Z: 47 31.993 1.943 0.802 0.613 0.891 0.630 CB 1.358 46 residues pruned to eliminate duplicates Z: 10 10.785 1.862 0.363 0.701 0.889 0.556 CA 1.327 10 residues pruned to eliminate duplicates Z: 37 25.890 1.997 0.750 0.632 0.917 0.611 CB 1.190 37 residues pruned to eliminate duplicates Z: 22 23.190 2.093 0.630 0.675 0.857 0.619 CB 1.472 22 residues pruned to eliminate duplicates Z: 22 20.317 2.118 0.491 0.672 0.905 0.667 CB 1.324 22 residues pruned to eliminate duplicates Z: 20 27.858 2.158 0.733 0.745 0.947 0.789 CB 1.449 20 residues pruned to eliminate duplicates Z: 40 28.963 2.026 0.649 0.655 0.923 0.692 CB 1.303 40 residues pruned to eliminate duplicates Z: 27 17.710 1.953 0.495 0.533 0.923 0.577 CB 1.247 27 residues pruned to eliminate duplicates Z: 23 21.200 2.090 0.521 0.675 0.955 0.727 CB 1.268 23 residues pruned to eliminate duplicates Z: 24 19.896 2.043 0.510 0.652 0.913 0.739 CB 1.279 24 residues pruned to eliminate duplicates Z: 27 22.043 1.939 0.647 0.577 0.885 0.654 CB 1.421 27 residues pruned to eliminate duplicates Z: 22 22.752 2.018 0.627 0.695 0.857 0.619 CB 1.476 22 residues pruned to eliminate duplicates Z: 21 21.159 2.108 0.479 0.733 0.900 0.750 CB 1.368 21 residues pruned to eliminate duplicates Z: 41 27.852 1.997 0.646 0.616 0.950 0.675 CB 1.263 41 residues pruned to eliminate duplicates Z: 36 28.602 2.033 0.734 0.605 0.914 0.457 CB 1.357 36 residues pruned to eliminate duplicates Z: 21 25.649 2.105 0.852 0.714 0.950 0.600 CB 1.276 21 residues pruned to eliminate duplicates Z: 49 27.065 1.990 0.563 0.585 0.875 0.500 CB 1.323 49 residues pruned to eliminate duplicates Z: 43 28.317 2.059 0.627 0.513 0.929 0.643 CB 1.386 43 residues pruned to eliminate duplicates Z: 42 27.989 2.088 0.582 0.542 0.854 0.561 CB 1.487 42 residues pruned to eliminate duplicates Z: 31 23.419 2.068 0.564 0.509 0.867 0.500 CB 1.512 31 residues pruned to eliminate duplicates Z: 34 19.986 1.969 0.606 0.461 0.848 0.364 CB 1.349 34 residues pruned to eliminate duplicates Z: 37 25.767 2.100 0.677 0.518 0.861 0.444 CB 1.392 37 residues pruned to eliminate duplicates Z: 78 30.984 1.981 0.664 0.517 0.818 0.506 CB 1.287 103 residues pruned to eliminate duplicates Z: 8 4.525 1.603 0.579 0.325 0.714 0.143 CB 1.147 8 residues pruned to eliminate duplicates Z: 44 25.221 2.030 0.618 0.529 0.884 0.581 CB 1.288 44 residues pruned to eliminate duplicates Z: 14 19.363 2.034 0.761 0.602 1.000 0.769 CB 1.361 14 residues pruned to eliminate duplicates Z: 14 21.142 2.040 0.832 0.621 1.000 0.769 CB 1.400 14 residues pruned to eliminate duplicates Z: 62 33.209 2.038 0.684 0.592 0.885 0.541 CB 1.281 62 residues pruned to eliminate duplicates Z: 71 38.361 2.023 0.780 0.559 0.886 0.514 CB 1.357 71 residues pruned to eliminate duplicates Z: 18 17.568 2.002 0.884 0.667 0.882 0.588 CB 1.097 18 residues pruned to eliminate duplicates Z: 20 16.414 1.937 0.838 0.557 0.895 0.316 CB 1.119 20 residues pruned to eliminate duplicates Z: 26 18.717 2.006 0.824 0.510 0.880 0.520 CB 1.151 26 residues pruned to eliminate duplicates Z: 26 16.786 2.017 0.841 0.538 0.960 0.680 CB 0.907 26 residues pruned to eliminate duplicates Z: 39 26.522 2.091 0.751 0.513 0.868 0.579 CB 1.336 39 residues pruned to eliminate duplicates Z: 18 11.689 1.897 0.734 0.493 1.000 0.647 CB 0.868 18 residues pruned to eliminate duplicates Z: 20 11.817 1.801 0.530 0.539 0.684 0.316 CB 1.385 20 residues pruned to eliminate duplicates Z: 42 20.137 1.951 0.662 0.469 0.854 0.415 CB 1.173 42 residues pruned to eliminate duplicates Z: 45 28.353 2.059 0.676 0.544 0.886 0.500 CB 1.339 45 residues pruned to eliminate duplicates Z: 119 44.906 2.003 0.703 0.583 0.873 0.525 CB 1.282 115 residues pruned to eliminate duplicates Z: 6 3.736 1.730 -0.006 0.359 1.000 0.800 CA 1.131 6 residues pruned to eliminate duplicates Z: 56 28.318 2.014 0.689 0.511 0.855 0.418 CB 1.299 56 residues pruned to eliminate duplicates Z: 21 12.498 1.822 0.427 0.559 0.800 0.500 CB 1.269 21 residues pruned to eliminate duplicates Z: 65 31.063 1.975 0.640 0.522 0.922 0.469 CB 1.272 63 residues pruned to eliminate duplicates Z: 6 3.624 1.592 0.308 0.441 0.800 0.600 CB 1.034 6 residues pruned to eliminate duplicates Z: 61 29.864 2.026 0.650 0.522 0.833 0.467 CB 1.354 61 residues pruned to eliminate duplicates Z: 15 16.671 1.923 0.518 0.584 0.929 0.500 CB 1.516 15 residues pruned to eliminate duplicates Z: 8 7.224 1.584 0.712 0.485 1.000 0.857 CB 1.022 8 residues pruned to eliminate duplicates Z: 23 10.893 1.857 0.306 0.482 0.955 0.545 CB 1.022 23 residues pruned to eliminate duplicates Z: 8 4.836 1.438 0.591 0.794 0.714 0.571 CA 0.864 8 residues pruned to eliminate duplicates Z: 54 19.265 1.859 0.454 0.498 0.943 0.604 CB 1.040 54 residues pruned to eliminate duplicates Z: 19 11.408 1.776 0.404 0.540 0.889 0.389 CB 1.167 16 residues pruned to eliminate duplicates Z: 14 6.260 1.695 0.318 0.614 0.692 0.308 CB 1.008 14 residues pruned to eliminate duplicates Z: 26 11.272 1.814 0.412 0.457 0.920 0.560 CB 1.000 58 residues pruned to eliminate duplicates Z: 14 11.997 1.832 0.343 0.667 1.000 0.769 CB 1.159 14 residues pruned to eliminate duplicates Z: 30 16.535 1.972 0.501 0.488 0.897 0.690 CB 1.171 30 residues pruned to eliminate duplicates Z: 17 12.275 1.874 0.412 0.610 1.000 0.750 CB 1.045 17 residues pruned to eliminate duplicates Z: 72 26.598 1.860 0.532 0.537 0.930 0.690 CB 1.149 54 residues pruned to eliminate duplicates Z: 8 8.949 1.767 0.435 0.841 0.857 0.571 CB 1.161 8 residues pruned to eliminate duplicates Z: 17 10.710 1.812 0.355 0.464 0.938 0.500 CB 1.206 17 residues pruned to eliminate duplicates Z: 34 14.079 1.899 0.299 0.424 0.970 0.576 CB 1.109 34 residues pruned to eliminate duplicates Z: 17 9.876 1.808 0.234 0.476 0.938 0.562 CB 1.209 17 residues pruned to eliminate duplicates Z: 30 10.596 1.843 0.363 0.387 0.931 0.586 CB 0.949 30 residues pruned to eliminate duplicates Z: 16 8.645 1.767 0.272 0.467 0.867 0.467 CB 1.184 16 residues pruned to eliminate duplicates Z: 22 13.050 1.880 0.336 0.531 0.952 0.476 CB 1.155 22 residues pruned to eliminate duplicates Z: 18 9.646 1.803 0.281 0.435 0.941 0.647 CB 1.151 18 residues pruned to eliminate duplicates Z: 35 14.458 1.912 0.379 0.507 0.941 0.588 CB 0.992 35 residues pruned to eliminate duplicates Z: 38 17.543 1.888 0.552 0.519 0.892 0.676 CB 1.083 38 residues pruned to eliminate duplicates Z: 33 16.158 1.947 0.538 0.527 0.938 0.562 CB 0.991 33 residues pruned to eliminate duplicates Z: 54 18.456 1.879 0.536 0.461 0.887 0.566 CB 1.031 54 residues pruned to eliminate duplicates Z: 23 26.042 2.146 0.747 0.658 1.000 0.818 CB 1.280 23 residues pruned to eliminate duplicates Z: 25 25.993 1.996 0.746 0.636 1.000 0.708 CB 1.339 25 residues pruned to eliminate duplicates Z: 19 14.356 2.067 0.567 0.425 0.889 0.667 CB 1.270 19 residues pruned to eliminate duplicates Z: 32 22.855 2.038 0.560 0.568 0.968 0.677 CB 1.249 32 residues pruned to eliminate duplicates Z: 34 18.193 1.980 0.533 0.519 0.879 0.636 CB 1.165 34 residues pruned to eliminate duplicates Z: 48 25.471 1.983 0.591 0.578 0.957 0.660 CB 1.141 48 residues pruned to eliminate duplicates Z: 35 18.306 1.879 0.547 0.500 0.912 0.618 CB 1.184 35 residues pruned to eliminate duplicates Z: 24 21.995 2.120 0.645 0.618 1.000 0.652 CB 1.176 24 residues pruned to eliminate duplicates Z: 25 23.366 2.085 0.829 0.610 1.000 0.708 CB 1.126 25 residues pruned to eliminate duplicates Z: 38 23.510 1.995 0.775 0.550 0.919 0.676 CB 1.131 38 residues pruned to eliminate duplicates Z: 25 24.947 2.119 0.881 0.607 1.000 0.667 CB 1.154 25 residues pruned to eliminate duplicates Z: 32 22.847 1.995 0.727 0.560 0.968 0.710 CB 1.160 32 residues pruned to eliminate duplicates Z: 25 27.562 2.105 0.914 0.598 1.000 0.792 CB 1.271 25 residues pruned to eliminate duplicates Z: 38 23.834 1.999 0.642 0.562 0.973 0.568 CB 1.155 38 residues pruned to eliminate duplicates Z: 40 18.340 1.913 0.594 0.528 0.923 0.641 CB 1.015 40 residues pruned to eliminate duplicates Z: 25 24.569 2.122 0.671 0.637 1.000 0.792 CB 1.244 25 residues pruned to eliminate duplicates Z: 27 24.000 2.093 0.790 0.609 1.000 0.615 CB 1.133 27 residues pruned to eliminate duplicates Z: 25 24.451 2.103 0.888 0.617 1.000 0.583 CB 1.125 25 residues pruned to eliminate duplicates Z: 26 22.173 2.103 0.794 0.632 0.920 0.760 CB 1.129 26 residues pruned to eliminate duplicates Z: 24 28.826 2.114 0.904 0.657 1.000 0.870 CB 1.291 24 residues pruned to eliminate duplicates Z: 47 25.571 1.972 0.678 0.550 0.957 0.717 CB 1.135 47 residues pruned to eliminate duplicates Z: 47 26.650 1.980 0.695 0.571 0.957 0.674 CB 1.143 47 residues pruned to eliminate duplicates Z: 33 16.336 1.841 0.289 0.638 0.875 0.688 CB 1.223 22 residues pruned to eliminate duplicates Z: 6 3.707 1.497 0.241 0.347 1.000 0.400 CA 1.053 6 residues pruned to eliminate duplicates Z: 34 21.107 1.869 0.480 0.648 0.939 0.758 CB 1.232 33 residues pruned to eliminate duplicates Z: 20 17.185 1.820 0.209 0.850 1.000 0.947 CB 1.327 20 residues pruned to eliminate duplicates Z: 27 12.546 1.793 0.380 0.532 0.923 0.692 CB 1.044 27 residues pruned to eliminate duplicates Z: 33 17.247 1.855 0.304 0.644 0.938 0.781 CB 1.175 33 residues pruned to eliminate duplicates Z: 13 15.192 1.906 0.478 0.680 1.000 0.917 CB 1.319 13 residues pruned to eliminate duplicates Z: 22 20.529 1.831 0.455 0.747 1.000 0.762 CB 1.349 22 residues pruned to eliminate duplicates Z: 21 11.577 1.790 0.377 0.595 0.800 0.550 CB 1.199 21 residues pruned to eliminate duplicates Z: 23 21.712 1.840 0.565 0.767 0.955 0.727 CB 1.330 23 residues pruned to eliminate duplicates Z: 23 20.901 1.870 0.611 0.714 0.909 0.727 CB 1.340 23 residues pruned to eliminate duplicates Z: 24 20.020 1.808 0.659 0.668 0.913 0.652 CB 1.304 24 residues pruned to eliminate duplicates Z: 22 20.323 1.855 0.606 0.740 0.952 0.714 CB 1.261 22 residues pruned to eliminate duplicates Z: 22 21.375 1.865 0.722 0.742 0.905 0.667 CB 1.292 22 residues pruned to eliminate duplicates Z: 22 16.575 1.824 0.616 0.742 0.857 0.571 CB 1.153 22 residues pruned to eliminate duplicates Z: 33 18.977 1.837 0.553 0.617 0.938 0.531 CB 1.123 33 residues pruned to eliminate duplicates Z: 22 22.033 1.880 0.722 0.727 0.952 0.524 CB 1.272 22 residues pruned to eliminate duplicates Z: 23 17.664 1.853 0.643 0.698 0.864 0.409 CB 1.195 23 residues pruned to eliminate duplicates Z: 23 18.181 1.814 0.667 0.718 0.909 0.545 CB 1.158 23 residues pruned to eliminate duplicates Z: 33 17.779 1.857 0.526 0.626 0.938 0.500 CB 1.051 33 residues pruned to eliminate duplicates Z: 23 17.488 1.820 0.612 0.727 0.864 0.364 CB 1.199 23 residues pruned to eliminate duplicates Z: 9 6.013 1.760 0.492 0.265 1.000 0.250 CB 1.058 9 residues pruned to eliminate duplicates Z: 9 5.568 1.749 0.576 0.223 0.750 0.250 CB 1.316 9 residues pruned to eliminate duplicates Z: 20 22.809 1.808 0.583 0.906 1.000 0.842 CB 1.300 26 residues pruned to eliminate duplicates Z: 11 12.641 1.728 0.495 0.699 1.000 0.800 CA 1.291 11 residues pruned to eliminate duplicates Z: 28 13.566 1.703 0.532 0.431 0.815 0.481 CB 1.320 28 residues pruned to eliminate duplicates Z: 19 12.655 1.705 0.692 0.534 0.833 0.500 CB 1.200 19 residues pruned to eliminate duplicates Z: 13 12.146 1.770 0.634 0.644 0.833 0.583 CB 1.271 13 residues pruned to eliminate duplicates Z: 27 20.476 1.847 0.690 0.689 0.885 0.577 CB 1.223 27 residues pruned to eliminate duplicates Z: 23 19.722 1.809 0.632 0.739 0.909 0.591 CB 1.264 23 residues pruned to eliminate duplicates Z: 19 15.100 1.753 0.803 0.575 0.833 0.611 CB 1.257 19 residues pruned to eliminate duplicates Z: 32 19.681 1.781 0.762 0.655 0.839 0.581 CB 1.163 19 residues pruned to eliminate duplicates Z: 20 25.043 1.756 0.992 0.925 1.000 0.842 CB 1.153 20 residues pruned to eliminate duplicates Z: 22 25.672 1.870 0.802 0.853 0.905 0.571 CB 1.358 22 residues pruned to eliminate duplicates Z: 21 24.572 1.825 0.844 0.832 0.950 0.500 CB 1.290 21 residues pruned to eliminate duplicates Z: 28 22.929 1.814 0.861 0.672 0.926 0.667 CB 1.205 28 residues pruned to eliminate duplicates Z: 28 14.123 1.785 0.568 0.572 0.741 0.481 CB 1.223 28 residues pruned to eliminate duplicates Z: 19 25.527 1.871 0.866 0.818 1.000 0.722 CB 1.307 19 residues pruned to eliminate duplicates Z: 18 15.479 1.746 0.801 0.580 0.882 0.471 CB 1.252 18 residues pruned to eliminate duplicates Z: 28 22.915 1.809 0.775 0.648 0.926 0.630 CB 1.292 28 residues pruned to eliminate duplicates Z: 27 26.114 1.816 0.832 0.727 0.962 0.500 CB 1.304 33 residues pruned to eliminate duplicates Z: 20 25.738 1.810 1.029 0.894 0.947 0.526 CB 1.217 20 residues pruned to eliminate duplicates Z: 33 18.423 1.743 0.830 0.595 0.906 0.594 CB 1.029 33 residues pruned to eliminate duplicates 275 residues left after pruning, divided into chains as follows: A: 34 B: 129 C: 83 D: 29 CC for partial structure against native data = 40.73 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.576, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.663, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.786, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.803, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.818, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.824, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.828, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.829, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.830, Connect. = 0.769 for dens.mod. cycle 9 = 0.300, Contrast = 0.830, Connect. = 0.770 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1169 peaks > 0.5 sigma used to seed fragment search Space for about 495 unique residues taking solvent into account 285 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 34.453 2.155 0.827 0.919 1.000 0.929 CB 1.649 B: 16 29.894 2.043 0.655 0.947 1.000 1.000 CA 1.577 15 residues pruned to eliminate duplicates C: 14 34.108 2.233 0.932 0.872 1.000 0.846 CB 1.599 D: 15 30.241 2.159 0.783 0.882 0.929 0.857 CB 1.636 15 residues pruned to eliminate duplicates E: 15 33.660 2.178 0.774 0.881 1.000 1.000 CA 1.686 15 residues pruned to eliminate duplicates F: 15 31.673 2.130 0.827 0.881 1.000 0.929 CB 1.576 15 residues pruned to eliminate duplicates G: 30 20.215 1.974 0.599 0.591 0.966 0.724 CB 1.129 H: 15 33.490 2.155 0.778 0.920 1.000 0.929 CB 1.645 15 residues pruned to eliminate duplicates I: 12 19.709 2.119 0.399 0.927 1.000 0.909 CB 1.405 J: 15 27.083 2.103 0.450 0.938 1.000 1.000 CA 1.651 15 residues pruned to eliminate duplicates K: 12 20.216 2.046 0.594 0.859 0.909 0.727 CB 1.513 12 residues pruned to eliminate duplicates L: 17 24.648 1.947 0.837 0.886 1.000 0.812 CB 1.243 M: 12 18.359 2.084 0.446 0.855 1.000 0.909 CB 1.356 12 residues pruned to eliminate duplicates N: 15 35.920 2.178 0.845 0.921 1.000 1.000 CA 1.682 14 residues pruned to eliminate duplicates O: 15 26.891 2.090 0.891 0.876 0.857 0.714 CB 1.541 16 residues pruned to eliminate duplicates P: 9 12.083 2.127 0.935 0.426 0.875 0.500 CB 1.280 9 residues pruned to eliminate duplicates Q: 15 33.066 2.074 0.806 0.923 1.000 0.929 CB 1.658 15 residues pruned to eliminate duplicates R: 10 13.860 1.705 0.833 0.752 0.889 0.444 CA 1.329 S: 14 16.839 1.859 0.672 0.835 0.846 0.692 CB 1.330 T: 16 28.372 2.025 0.890 0.884 1.000 0.933 CB 1.383 16 residues pruned to eliminate duplicates U: 12 25.216 2.165 0.572 0.924 1.000 0.727 CB 1.569 V: 17 28.230 1.864 0.901 0.889 1.000 0.625 CB 1.434 14 residues pruned to eliminate duplicates W: 11 18.812 2.081 0.306 0.918 1.000 1.000 CB 1.543 11 residues pruned to eliminate duplicates X: 15 37.037 2.196 1.217 0.885 0.929 0.786 CB 1.581 15 residues pruned to eliminate duplicates Y: 14 34.039 2.207 1.015 0.892 1.000 0.769 CB 1.526 14 residues pruned to eliminate duplicates Z: 62 40.462 2.070 0.651 0.644 0.967 0.689 CB 1.370 31 residues pruned to eliminate duplicates Z: 8 12.431 1.914 0.690 0.869 0.857 0.714 CA 1.238 8 residues pruned to eliminate duplicates Z: 14 29.830 2.078 0.827 0.898 1.000 0.692 CB 1.559 12 residues pruned to eliminate duplicates Z: 14 25.021 2.063 0.587 0.924 1.000 0.846 CB 1.488 14 residues pruned to eliminate duplicates Z: 40 36.868 2.139 0.828 0.676 0.897 0.692 CB 1.431 42 residues pruned to eliminate duplicates Z: 15 35.697 2.096 1.099 0.893 1.000 0.929 CB 1.556 15 residues pruned to eliminate duplicates Z: 15 21.924 1.945 0.474 0.875 1.000 0.857 CB 1.486 15 residues pruned to eliminate duplicates Z: 12 19.012 2.114 0.403 0.901 1.000 0.818 CB 1.380 12 residues pruned to eliminate duplicates Z: 15 17.637 1.914 0.676 0.626 0.929 0.500 CB 1.404 Z: 15 14.771 1.952 0.451 0.561 1.000 0.500 CB 1.314 16 residues pruned to eliminate duplicates Z: 14 16.563 1.967 0.491 0.656 0.923 0.538 CB 1.468 14 residues pruned to eliminate duplicates Z: 17 21.796 1.897 0.528 0.882 0.938 0.750 CB 1.451 16 residues pruned to eliminate duplicates Z: 16 23.982 2.047 0.620 0.882 0.933 0.867 CB 1.448 15 residues pruned to eliminate duplicates Z: 14 18.847 1.785 0.686 0.912 1.000 1.000 CA 1.230 Z: 13 18.798 1.975 0.713 0.675 0.917 0.583 CA 1.489 11 residues pruned to eliminate duplicates Z: 17 19.262 1.922 0.804 0.862 0.875 0.625 CB 1.165 17 residues pruned to eliminate duplicates Z: 13 6.076 1.830 0.515 0.323 0.833 0.583 CB 0.923 Z: 15 31.296 2.180 0.628 0.935 1.000 1.000 CB 1.643 16 residues pruned to eliminate duplicates Z: 18 19.428 1.814 0.564 0.897 0.941 0.882 CB 1.263 18 residues pruned to eliminate duplicates Z: 19 17.877 1.865 0.783 0.681 1.000 0.722 CB 1.073 17 residues pruned to eliminate duplicates Z: 14 30.406 2.073 0.842 0.914 1.000 1.000 CA 1.563 14 residues pruned to eliminate duplicates Z: 15 21.373 2.063 0.788 0.910 1.000 1.000 CB 1.098 14 residues pruned to eliminate duplicates Z: 8 12.154 1.977 0.490 0.812 0.857 0.714 CA 1.387 8 residues pruned to eliminate duplicates Z: 16 23.948 1.923 1.157 0.884 0.933 0.467 CB 1.154 16 residues pruned to eliminate duplicates Z: 62 36.995 2.059 0.504 0.677 0.951 0.754 CB 1.367 62 residues pruned to eliminate duplicates Z: 14 17.006 1.756 0.678 0.910 1.000 0.923 CB 1.135 14 residues pruned to eliminate duplicates Z: 15 16.711 1.943 0.554 0.576 1.000 0.500 CB 1.375 15 residues pruned to eliminate duplicates Z: 9 11.737 1.932 0.934 0.890 1.000 0.875 CB 0.799 9 residues pruned to eliminate duplicates Z: 9 5.882 1.799 0.736 0.290 0.625 0.500 CB 1.347 Z: 17 26.285 1.988 0.674 0.888 1.000 0.875 CB 1.422 17 residues pruned to eliminate duplicates Z: 13 25.360 1.947 1.065 0.898 1.000 0.917 CB 1.302 13 residues pruned to eliminate duplicates Z: 7 5.619 1.568 0.525 0.870 1.000 1.000 CB 0.700 7 residues pruned to eliminate duplicates Z: 14 22.184 1.839 0.773 0.910 0.923 0.846 CB 1.450 14 residues pruned to eliminate duplicates Z: 11 20.643 2.188 0.345 0.895 1.000 0.800 CB 1.590 11 residues pruned to eliminate duplicates Z: 8 6.162 1.649 0.262 0.821 1.000 0.429 CB 0.848 Z: 12 17.178 1.943 0.557 0.832 1.000 0.636 CB 1.285 12 residues pruned to eliminate duplicates Z: 14 25.740 2.048 1.060 0.923 0.923 0.231 CB 1.288 14 residues pruned to eliminate duplicates Z: 11 16.897 2.118 0.353 0.914 1.000 1.000 CB 1.318 11 residues pruned to eliminate duplicates Z: 20 18.156 1.903 0.496 0.591 0.947 0.474 CB 1.415 14 residues pruned to eliminate duplicates Z: 14 27.507 2.084 0.648 0.921 1.000 1.000 CA 1.563 14 residues pruned to eliminate duplicates Z: 15 15.876 1.932 0.806 0.822 0.786 0.571 CB 1.171 15 residues pruned to eliminate duplicates Z: 6 8.965 1.842 0.112 0.860 1.000 0.800 CB 1.439 Z: 15 30.822 2.132 0.794 0.930 1.000 1.000 CB 1.505 15 residues pruned to eliminate duplicates Z: 63 45.168 2.053 0.847 0.695 0.952 0.629 CB 1.331 64 residues pruned to eliminate duplicates Z: 23 11.628 1.901 0.563 0.391 0.773 0.500 CB 1.212 13 residues pruned to eliminate duplicates Z: 9 12.145 1.894 0.553 0.887 1.000 0.875 CB 1.053 9 residues pruned to eliminate duplicates Z: 40 36.527 2.097 0.647 0.752 0.923 0.769 CB 1.465 40 residues pruned to eliminate duplicates Z: 14 20.362 1.995 0.380 0.897 1.000 0.923 CB 1.468 14 residues pruned to eliminate duplicates Z: 38 29.545 2.025 0.867 0.653 0.892 0.784 CB 1.249 38 residues pruned to eliminate duplicates Z: 14 23.308 2.030 0.561 0.869 1.000 0.923 CB 1.491 14 residues pruned to eliminate duplicates Z: 51 40.165 2.122 0.694 0.646 0.960 0.660 CB 1.437 51 residues pruned to eliminate duplicates Z: 16 22.149 1.907 0.931 0.836 1.000 0.733 CB 1.163 16 residues pruned to eliminate duplicates Z: 8 13.167 1.907 0.537 0.833 1.000 0.714 CA 1.274 8 residues pruned to eliminate duplicates Z: 23 29.835 2.099 0.591 0.726 0.955 0.818 CB 1.628 28 residues pruned to eliminate duplicates Z: 12 15.795 1.858 0.544 0.846 1.000 0.818 CB 1.233 12 residues pruned to eliminate duplicates Z: 16 25.633 1.914 1.084 0.886 1.000 0.533 CB 1.198 15 residues pruned to eliminate duplicates Z: 11 22.720 2.197 0.453 0.908 1.000 1.000 CB 1.598 11 residues pruned to eliminate duplicates Z: 17 21.583 1.965 0.764 0.860 0.875 0.750 CB 1.308 17 residues pruned to eliminate duplicates Z: 13 26.403 2.092 0.718 0.916 1.000 0.833 CB 1.497 13 residues pruned to eliminate duplicates Z: 12 22.165 1.928 1.195 0.898 0.909 0.818 CB 1.242 12 residues pruned to eliminate duplicates Z: 13 11.643 1.656 0.331 0.877 0.917 0.917 CB 1.208 Z: 15 39.923 2.197 1.009 0.938 1.000 0.857 CA 1.680 15 residues pruned to eliminate duplicates Z: 15 22.127 1.942 1.068 0.878 0.929 0.857 CB 1.151 15 residues pruned to eliminate duplicates Z: 21 8.900 1.689 0.274 0.484 0.850 0.550 CB 1.106 12 residues pruned to eliminate duplicates Z: 15 34.963 2.116 0.909 0.906 1.000 0.857 CB 1.645 15 residues pruned to eliminate duplicates Z: 14 26.066 1.966 1.007 0.921 0.923 0.308 CB 1.397 14 residues pruned to eliminate duplicates Z: 10 8.571 1.973 0.464 0.384 1.000 0.444 CB 1.119 10 residues pruned to eliminate duplicates Z: 18 16.684 1.687 0.438 0.883 1.000 0.706 CB 1.206 13 residues pruned to eliminate duplicates Z: 14 17.182 1.973 0.634 0.581 1.000 0.692 CB 1.367 14 residues pruned to eliminate duplicates Z: 15 26.464 2.108 0.523 0.920 1.000 1.000 CA 1.551 15 residues pruned to eliminate duplicates Z: 11 18.994 1.875 0.862 0.876 0.900 0.800 CB 1.390 12 residues pruned to eliminate duplicates Z: 8 4.093 1.719 0.146 0.454 0.714 0.714 CA 1.153 Z: 15 18.041 1.869 0.301 0.905 0.929 0.929 CB 1.520 15 residues pruned to eliminate duplicates Z: 11 19.838 2.047 0.812 0.870 0.900 0.500 CB 1.372 11 residues pruned to eliminate duplicates 6 1.813 1.741 0.605 0.298 0.400 0.400 CB 0.909 ? Z: 10 10.458 1.856 0.787 0.674 0.778 0.556 CB 1.151 11 residues pruned to eliminate duplicates Z: 9 8.838 1.893 0.740 0.578 1.000 0.875 CB 0.880 9 residues pruned to eliminate duplicates Z: 35 23.764 2.012 0.508 0.593 0.853 0.706 CB 1.441 34 residues pruned to eliminate duplicates Z: 15 18.159 1.854 0.376 0.868 0.929 0.857 CA 1.498 15 residues pruned to eliminate duplicates Z: 21 10.398 1.826 0.378 0.410 0.800 0.600 CB 1.269 21 residues pruned to eliminate duplicates Z: 12 12.052 1.832 0.511 0.752 0.909 0.545 CB 1.154 12 residues pruned to eliminate duplicates Z: 18 21.328 1.744 0.909 0.875 0.882 0.588 CB 1.280 18 residues pruned to eliminate duplicates Z: 14 36.451 2.172 1.293 0.925 0.923 0.769 CB 1.544 14 residues pruned to eliminate duplicates Z: 8 13.365 1.820 0.731 0.891 0.857 0.429 CA 1.345 8 residues pruned to eliminate duplicates Z: 39 21.335 1.908 0.731 0.433 0.895 0.579 CB 1.255 34 residues pruned to eliminate duplicates Z: 26 31.500 2.012 0.836 0.679 0.920 0.760 CB 1.573 26 residues pruned to eliminate duplicates Z: 13 19.393 1.819 0.522 0.911 1.000 0.917 CB 1.434 12 residues pruned to eliminate duplicates Z: 25 18.310 1.762 0.390 0.663 0.917 0.750 CB 1.433 22 residues pruned to eliminate duplicates Z: 19 18.996 1.681 0.605 0.883 0.944 0.833 CB 1.271 18 residues pruned to eliminate duplicates Z: 6 4.503 1.648 0.193 0.483 0.800 0.800 N 1.304 6 residues pruned to eliminate duplicates Z: 10 4.671 1.757 0.294 0.374 0.778 0.667 CB 1.008 10 residues pruned to eliminate duplicates Z: 18 18.127 1.716 0.607 0.897 0.941 0.824 CB 1.213 18 residues pruned to eliminate duplicates Z: 16 7.232 1.618 0.597 0.365 0.800 0.533 CB 1.044 Z: 11 17.715 1.886 0.740 0.879 0.900 0.700 CB 1.375 11 residues pruned to eliminate duplicates Z: 16 21.480 1.958 0.621 0.879 1.000 0.733 CB 1.267 16 residues pruned to eliminate duplicates Z: 18 16.327 1.640 0.889 0.847 0.941 0.412 CB 1.008 18 residues pruned to eliminate duplicates Z: 20 7.056 1.809 -0.008 0.436 0.895 0.474 CB 1.078 20 residues pruned to eliminate duplicates Z: 16 21.788 1.975 0.750 0.841 0.933 0.800 CB 1.301 16 residues pruned to eliminate duplicates Z: 30 22.615 2.077 0.656 0.541 0.862 0.517 CB 1.360 33 residues pruned to eliminate duplicates Z: 6 4.134 1.526 0.348 0.606 0.800 0.600 CB 1.016 Z: 14 23.899 1.968 0.839 0.893 0.846 0.769 CB 1.553 14 residues pruned to eliminate duplicates Z: 17 24.317 1.954 0.930 0.885 1.000 0.625 CB 1.164 17 residues pruned to eliminate duplicates Z: 10 3.659 1.572 0.269 0.350 0.778 0.222 CB 0.924 Z: 10 10.754 1.883 0.979 0.368 0.778 0.444 CB 1.425 10 residues pruned to eliminate duplicates 6 1.875 1.272 0.587 0.373 1.000 0.600 N 0.476 ? Z: 17 10.417 1.887 0.473 0.446 0.812 0.562 CB 1.218 17 residues pruned to eliminate duplicates Z: 7 4.427 1.581 0.178 0.479 0.833 0.667 CB 1.190 Z: 15 20.263 1.785 0.814 0.792 0.929 0.786 CA 1.395 15 residues pruned to eliminate duplicates Z: 12 16.976 2.057 0.791 0.899 0.909 0.636 CB 1.092 12 residues pruned to eliminate duplicates Z: 14 5.379 1.873 0.466 0.175 0.769 0.154 CB 1.046 24 residues pruned to eliminate duplicates Z: 14 9.234 1.598 0.551 0.541 0.846 0.538 CB 1.172 14 residues pruned to eliminate duplicates Z: 17 22.535 1.939 0.704 0.902 1.000 0.938 CB 1.217 17 residues pruned to eliminate duplicates Z: 62 31.273 1.975 0.774 0.542 0.869 0.492 CB 1.263 62 residues pruned to eliminate duplicates Z: 28 20.265 1.933 0.925 0.586 0.889 0.593 CB 1.086 28 residues pruned to eliminate duplicates Z: 19 22.193 1.684 0.923 0.871 1.000 0.556 CB 1.178 19 residues pruned to eliminate duplicates Z: 6 4.317 1.844 -0.182 0.719 1.000 0.600 CB 1.051 Z: 11 5.113 1.950 0.187 0.495 0.800 0.600 CB 0.878 11 residues pruned to eliminate duplicates Z: 9 3.416 1.584 0.220 0.319 0.750 0.375 CB 1.018 9 residues pruned to eliminate duplicates 8 1.963 1.706 -0.079 0.290 0.714 0.429 CB 0.836 ? Z: 9 18.616 1.940 0.747 0.892 1.000 0.875 CB 1.395 9 residues pruned to eliminate duplicates Z: 14 25.448 1.818 0.883 0.873 1.000 0.692 CA 1.501 14 residues pruned to eliminate duplicates Z: 15 19.345 2.007 0.779 0.874 1.000 0.643 CB 1.054 15 residues pruned to eliminate duplicates Z: 47 19.137 1.885 0.469 0.483 0.848 0.565 CB 1.222 53 residues pruned to eliminate duplicates Z: 12 13.532 1.709 0.456 0.883 1.000 0.909 O 1.185 12 residues pruned to eliminate duplicates Z: 6 5.942 1.570 0.324 0.525 1.000 0.400 CB 1.248 6 residues pruned to eliminate duplicates Z: 28 13.323 1.790 0.311 0.486 0.963 0.556 CB 1.152 12 residues pruned to eliminate duplicates Z: 30 19.725 1.927 0.761 0.473 0.897 0.517 CB 1.237 30 residues pruned to eliminate duplicates Z: 11 6.623 1.707 0.420 0.427 0.900 0.400 CB 1.036 Z: 25 28.440 2.082 0.551 0.654 0.958 0.750 CB 1.626 25 residues pruned to eliminate duplicates Z: 16 24.062 2.002 0.718 0.891 1.000 0.533 CB 1.298 16 residues pruned to eliminate duplicates Z: 31 23.743 2.055 0.605 0.609 0.867 0.700 CB 1.367 31 residues pruned to eliminate duplicates Z: 18 14.653 2.037 0.672 0.573 0.824 0.647 CB 1.181 18 residues pruned to eliminate duplicates Z: 16 23.486 2.004 0.819 0.900 0.933 0.867 CB 1.273 16 residues pruned to eliminate duplicates Z: 15 35.683 2.144 1.277 0.907 0.929 0.714 CB 1.495 15 residues pruned to eliminate duplicates Z: 6 2.890 1.702 0.152 0.421 0.800 0.600 CB 0.895 Z: 15 16.166 1.757 0.836 0.878 1.000 0.857 CB 0.972 15 residues pruned to eliminate duplicates Z: 14 11.411 1.836 0.339 0.451 1.000 0.538 CB 1.354 14 residues pruned to eliminate duplicates Z: 7 4.650 1.577 0.282 0.353 1.000 0.500 O 1.100 Z: 28 25.313 2.062 0.683 0.536 0.926 0.630 CB 1.463 28 residues pruned to eliminate duplicates Z: 60 31.893 2.031 0.518 0.629 0.915 0.661 CB 1.304 60 residues pruned to eliminate duplicates Z: 33 22.477 2.045 0.745 0.529 0.844 0.562 CB 1.282 33 residues pruned to eliminate duplicates Z: 49 22.731 1.981 0.364 0.548 1.000 0.646 CB 1.158 83 residues pruned to eliminate duplicates Z: 12 12.396 2.073 0.718 0.320 0.909 0.636 CB 1.408 12 residues pruned to eliminate duplicates Z: 16 16.779 1.866 0.715 0.769 0.933 0.467 CB 1.144 16 residues pruned to eliminate duplicates Z: 26 15.043 1.930 0.528 0.401 0.920 0.600 CB 1.230 26 residues pruned to eliminate duplicates Z: 19 17.518 1.657 0.567 0.893 0.944 0.833 CB 1.209 Z: 7 11.225 1.802 0.760 0.826 0.833 0.667 CB 1.309 7 residues pruned to eliminate duplicates Z: 7 4.539 1.580 0.646 0.324 0.667 0.500 CB 1.297 7 residues pruned to eliminate duplicates Z: 11 15.051 1.783 0.437 0.922 1.000 1.000 CB 1.307 11 residues pruned to eliminate duplicates Z: 17 12.572 1.720 0.359 0.539 0.938 0.750 CB 1.380 14 residues pruned to eliminate duplicates Z: 11 21.385 1.892 0.810 0.927 1.000 1.000 CB 1.384 11 residues pruned to eliminate duplicates Z: 14 14.639 1.768 0.570 0.799 0.846 0.692 CB 1.330 14 residues pruned to eliminate duplicates Z: 6 3.917 1.501 0.389 0.433 1.000 0.600 N 0.900 Z: 8 6.937 1.622 0.484 0.577 0.857 0.571 CA 1.180 8 residues pruned to eliminate duplicates Z: 10 8.368 1.875 0.760 0.398 0.778 0.444 CB 1.211 9 residues pruned to eliminate duplicates 6 0.961 1.472 0.438 0.299 0.400 0.400 CB 0.635 ? Z: 6 2.330 1.472 0.625 0.422 0.600 0.600 CB 0.787 Z: 7 17.408 2.135 0.532 0.849 1.000 0.833 CB 1.610 7 residues pruned to eliminate duplicates 6 1.955 1.581 0.304 0.295 0.800 0.600 CB 0.667 ? Z: 6 2.853 1.598 0.662 0.314 0.800 0.400 CB 0.737 Z: 20 23.120 1.833 0.877 0.919 0.895 0.842 CB 1.214 20 residues pruned to eliminate duplicates Z: 7 3.450 1.713 0.523 0.376 0.833 0.333 CB 0.740 Z: 16 27.421 1.989 1.222 0.863 0.933 0.733 CB 1.259 16 residues pruned to eliminate duplicates 6 0.853 1.525 0.770 0.821 0.800 0.800 CB 0.134 ? Z: 10 10.723 1.521 0.630 0.744 1.000 0.778 CB 1.159 Z: 25 12.297 1.747 0.519 0.348 0.875 0.625 CB 1.275 23 residues pruned to eliminate duplicates Z: 14 6.054 1.506 0.337 0.543 0.692 0.231 CB 1.155 9 residues pruned to eliminate duplicates Z: 7 3.150 1.709 0.421 0.225 0.667 0.500 CB 1.096 7 residues pruned to eliminate duplicates Z: 10 3.189 1.618 0.975 0.788 0.889 0.778 CB 0.291 10 residues pruned to eliminate duplicates Z: 9 6.916 1.573 0.619 0.534 0.875 0.625 CB 1.061 Z: 17 23.674 1.936 0.634 0.883 1.000 0.812 CB 1.353 17 residues pruned to eliminate duplicates Z: 10 3.782 1.477 0.076 0.554 0.889 0.556 CB 0.846 Z: 14 16.391 1.727 0.757 0.840 0.923 0.615 CB 1.212 14 residues pruned to eliminate duplicates Z: 6 2.520 1.678 0.301 0.122 0.600 0.400 CA 1.384 Z: 8 4.210 1.570 -0.033 0.405 0.857 0.571 O 1.353 Z: 17 16.562 1.853 0.302 0.863 1.000 0.812 CB 1.260 17 residues pruned to eliminate duplicates Z: 8 7.580 1.605 0.560 0.631 0.857 0.714 CB 1.180 Z: 6 2.113 1.553 0.051 0.523 0.800 0.600 CB 0.707 6 1.917 1.675 0.275 0.279 0.800 0.200 CB 0.644 ? Z: 25 14.888 1.683 0.630 0.546 0.958 0.583 CB 1.105 25 residues pruned to eliminate duplicates Z: 14 14.842 1.641 0.453 0.895 1.000 0.923 CB 1.237 14 residues pruned to eliminate duplicates Z: 14 17.887 1.669 0.816 0.909 1.000 0.769 CB 1.161 14 residues pruned to eliminate duplicates Z: 6 2.991 1.719 0.078 0.286 0.800 0.800 CB 1.148 6 residues pruned to eliminate duplicates Z: 6 10.269 1.824 0.964 0.837 1.000 0.600 CB 0.959 6 residues pruned to eliminate duplicates Z: 15 15.640 1.736 0.701 0.592 0.929 0.857 CB 1.395 15 residues pruned to eliminate duplicates Z: 32 14.433 1.773 0.253 0.579 0.935 0.548 CB 1.156 59 residues pruned to eliminate duplicates Z: 11 13.039 1.787 0.648 0.824 0.900 0.800 CB 1.175 11 residues pruned to eliminate duplicates Z: 56 32.676 2.035 0.817 0.525 0.855 0.655 CB 1.361 68 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.633 1.577 0.182 0.287 0.800 0.600 CA 1.003 6 residues pruned to eliminate duplicates Z: 38 24.742 1.970 0.766 0.537 0.838 0.595 CB 1.346 38 residues pruned to eliminate duplicates Z: 34 29.013 2.064 0.651 0.559 0.909 0.667 CB 1.541 42 residues pruned to eliminate duplicates Z: 34 26.533 2.050 0.431 0.535 0.970 0.667 CB 1.568 34 residues pruned to eliminate duplicates Z: 34 25.844 2.050 0.544 0.528 0.909 0.727 CB 1.522 34 residues pruned to eliminate duplicates Z: 36 26.333 1.973 0.649 0.533 0.914 0.600 CB 1.448 36 residues pruned to eliminate duplicates Z: 35 26.149 2.015 0.620 0.537 0.912 0.676 CB 1.453 35 residues pruned to eliminate duplicates Z: 32 27.426 2.082 0.634 0.520 0.935 0.581 CB 1.517 32 residues pruned to eliminate duplicates Z: 36 25.023 2.027 0.495 0.525 0.914 0.743 CB 1.489 36 residues pruned to eliminate duplicates Z: 26 28.626 2.104 0.532 0.688 0.920 0.640 CB 1.626 26 residues pruned to eliminate duplicates Z: 38 26.147 1.970 0.567 0.528 0.946 0.649 CB 1.432 38 residues pruned to eliminate duplicates Z: 36 27.145 2.022 0.626 0.553 0.886 0.686 CB 1.496 36 residues pruned to eliminate duplicates Z: 37 24.635 2.006 0.451 0.560 0.889 0.750 CB 1.497 37 residues pruned to eliminate duplicates Z: 35 24.588 2.028 0.461 0.549 0.882 0.647 CB 1.538 35 residues pruned to eliminate duplicates Z: 36 29.491 2.021 0.577 0.606 0.971 0.657 CB 1.456 36 residues pruned to eliminate duplicates Z: 27 29.048 2.099 0.636 0.642 1.000 0.769 CB 1.453 27 residues pruned to eliminate duplicates Z: 26 28.522 2.104 0.617 0.664 0.920 0.760 CB 1.566 26 residues pruned to eliminate duplicates Z: 37 26.317 2.001 0.693 0.537 0.889 0.639 CB 1.404 37 residues pruned to eliminate duplicates Z: 35 29.006 2.050 0.751 0.562 0.912 0.735 CB 1.431 35 residues pruned to eliminate duplicates Z: 28 26.017 2.056 0.693 0.633 0.889 0.704 CB 1.428 28 residues pruned to eliminate duplicates Z: 36 30.205 2.036 0.728 0.548 0.971 0.571 CB 1.424 36 residues pruned to eliminate duplicates Z: 37 21.428 1.994 0.520 0.506 0.861 0.611 CB 1.360 37 residues pruned to eliminate duplicates Z: 35 25.512 2.048 0.685 0.582 0.912 0.588 CB 1.286 35 residues pruned to eliminate duplicates Z: 36 25.333 2.025 0.619 0.551 0.943 0.571 CB 1.318 36 residues pruned to eliminate duplicates Z: 31 29.242 2.116 0.747 0.517 0.967 0.567 CB 1.469 31 residues pruned to eliminate duplicates Z: 36 25.182 2.026 0.633 0.549 0.886 0.600 CB 1.385 36 residues pruned to eliminate duplicates Z: 25 36.208 2.126 0.896 0.736 0.958 0.667 CB 1.548 25 residues pruned to eliminate duplicates Z: 34 29.469 2.105 0.713 0.592 0.909 0.727 CB 1.433 34 residues pruned to eliminate duplicates Z: 36 27.936 2.056 0.574 0.530 0.971 0.686 CB 1.459 36 residues pruned to eliminate duplicates Z: 24 26.172 2.085 0.523 0.774 0.957 0.739 CB 1.411 24 residues pruned to eliminate duplicates Z: 63 40.781 2.061 0.688 0.665 0.952 0.694 CB 1.342 63 residues pruned to eliminate duplicates Z: 53 30.010 2.085 0.506 0.552 0.885 0.635 CB 1.424 53 residues pruned to eliminate duplicates Z: 42 34.862 2.069 0.575 0.709 0.951 0.732 CB 1.453 42 residues pruned to eliminate duplicates Z: 52 35.132 2.103 0.637 0.643 0.922 0.686 CB 1.356 52 residues pruned to eliminate duplicates Z: 12 18.867 1.976 0.839 0.823 0.909 0.545 CB 1.302 12 residues pruned to eliminate duplicates Z: 61 38.341 2.077 0.693 0.671 0.933 0.700 CB 1.288 61 residues pruned to eliminate duplicates Z: 58 39.307 2.085 0.678 0.658 0.947 0.702 CB 1.356 58 residues pruned to eliminate duplicates Z: 64 39.292 2.054 0.649 0.655 0.937 0.667 CB 1.351 64 residues pruned to eliminate duplicates Z: 41 31.483 2.054 0.528 0.724 0.925 0.675 CB 1.401 41 residues pruned to eliminate duplicates Z: 28 24.969 2.046 0.502 0.722 0.963 0.704 CB 1.328 28 residues pruned to eliminate duplicates Z: 43 34.073 2.092 0.608 0.707 0.929 0.786 CB 1.393 43 residues pruned to eliminate duplicates Z: 63 41.125 2.062 0.809 0.651 0.952 0.548 CB 1.278 63 residues pruned to eliminate duplicates Z: 26 28.391 2.096 0.578 0.729 1.000 0.680 CB 1.397 26 residues pruned to eliminate duplicates Z: 51 37.360 2.112 0.621 0.642 0.960 0.720 CB 1.408 51 residues pruned to eliminate duplicates Z: 62 38.273 2.055 0.686 0.640 0.951 0.656 CB 1.305 62 residues pruned to eliminate duplicates Z: 62 43.064 2.082 0.731 0.680 0.967 0.754 CB 1.340 62 residues pruned to eliminate duplicates Z: 55 35.793 2.067 0.680 0.595 0.907 0.630 CB 1.412 55 residues pruned to eliminate duplicates Z: 64 38.979 2.051 0.662 0.662 0.937 0.667 CB 1.323 64 residues pruned to eliminate duplicates Z: 65 34.998 2.017 0.589 0.664 0.906 0.578 CB 1.295 65 residues pruned to eliminate duplicates Z: 62 42.442 2.079 0.758 0.674 0.951 0.721 CB 1.332 73 residues pruned to eliminate duplicates Z: 7 8.956 1.917 0.707 0.248 1.000 0.667 CB 1.493 7 residues pruned to eliminate duplicates Z: 61 40.837 2.079 0.753 0.651 0.950 0.750 CB 1.323 61 residues pruned to eliminate duplicates Z: 59 36.603 2.076 0.643 0.644 0.914 0.724 CB 1.348 59 residues pruned to eliminate duplicates Z: 51 35.598 2.100 0.767 0.629 0.920 0.680 CB 1.306 51 residues pruned to eliminate duplicates Z: 47 31.612 2.045 0.638 0.586 0.913 0.652 CB 1.404 47 residues pruned to eliminate duplicates Z: 56 36.259 2.066 0.689 0.612 0.945 0.600 CB 1.333 56 residues pruned to eliminate duplicates Z: 63 41.893 2.084 0.707 0.644 0.968 0.694 CB 1.351 63 residues pruned to eliminate duplicates Z: 63 46.593 2.086 0.797 0.667 0.968 0.742 CB 1.398 63 residues pruned to eliminate duplicates Z: 62 43.425 2.055 0.923 0.659 0.934 0.656 CB 1.298 62 residues pruned to eliminate duplicates Z: 50 37.733 2.140 0.699 0.666 0.918 0.673 CB 1.385 50 residues pruned to eliminate duplicates Z: 41 43.318 2.146 0.866 0.752 0.950 0.675 CB 1.437 41 residues pruned to eliminate duplicates Z: 61 44.889 2.088 0.817 0.687 0.967 0.633 CB 1.331 61 residues pruned to eliminate duplicates Z: 63 44.267 2.087 0.789 0.677 0.952 0.629 CB 1.344 63 residues pruned to eliminate duplicates Z: 41 34.795 2.090 0.904 0.691 0.825 0.625 CB 1.407 41 residues pruned to eliminate duplicates Z: 23 23.851 2.119 0.834 0.589 0.818 0.455 CB 1.469 23 residues pruned to eliminate duplicates Z: 42 38.862 2.108 0.827 0.707 0.927 0.585 CB 1.409 42 residues pruned to eliminate duplicates Z: 59 37.708 2.084 0.704 0.630 0.914 0.603 CB 1.350 59 residues pruned to eliminate duplicates Z: 40 33.585 2.106 0.857 0.685 0.821 0.564 CB 1.414 40 residues pruned to eliminate duplicates Z: 64 41.189 2.060 0.698 0.681 0.952 0.730 CB 1.319 64 residues pruned to eliminate duplicates Z: 60 39.305 2.074 0.727 0.683 0.932 0.729 CB 1.295 60 residues pruned to eliminate duplicates Z: 21 18.513 2.105 0.607 0.459 0.900 0.500 CB 1.418 21 residues pruned to eliminate duplicates Z: 62 45.547 2.070 0.844 0.689 0.951 0.525 CB 1.351 62 residues pruned to eliminate duplicates Z: 62 42.341 2.082 0.771 0.700 0.918 0.689 CB 1.335 62 residues pruned to eliminate duplicates Z: 19 17.147 1.950 0.669 0.690 0.889 0.556 CB 1.174 19 residues pruned to eliminate duplicates Z: 18 16.666 1.943 0.655 0.687 0.824 0.647 CB 1.286 18 residues pruned to eliminate duplicates Z: 9 9.502 1.939 0.337 0.512 0.875 0.375 CB 1.463 9 residues pruned to eliminate duplicates Z: 57 33.283 2.036 0.589 0.659 0.893 0.661 CB 1.329 57 residues pruned to eliminate duplicates Z: 55 35.398 2.065 0.792 0.647 0.889 0.574 CB 1.277 55 residues pruned to eliminate duplicates Z: 46 36.810 2.047 0.787 0.672 0.956 0.667 CB 1.339 46 residues pruned to eliminate duplicates Z: 13 8.359 1.743 0.578 0.429 0.750 0.583 CB 1.260 11 residues pruned to eliminate duplicates Z: 14 31.441 2.139 0.883 0.937 1.000 0.692 CB 1.506 14 residues pruned to eliminate duplicates Z: 16 23.168 2.012 0.762 0.854 1.000 0.667 CB 1.246 16 residues pruned to eliminate duplicates Z: 17 22.649 2.041 0.760 0.790 0.938 0.688 CB 1.304 17 residues pruned to eliminate duplicates Z: 14 20.097 2.066 0.588 0.767 0.923 0.769 CB 1.453 14 residues pruned to eliminate duplicates Z: 16 23.151 2.049 0.615 0.852 1.000 0.800 CB 1.336 16 residues pruned to eliminate duplicates Z: 25 21.722 1.928 0.709 0.708 0.833 0.542 CB 1.337 25 residues pruned to eliminate duplicates Z: 15 21.828 1.987 0.564 0.797 1.000 0.714 CB 1.447 15 residues pruned to eliminate duplicates Z: 23 23.017 1.932 0.763 0.695 0.955 0.591 CB 1.263 23 residues pruned to eliminate duplicates Z: 15 23.342 2.050 0.573 0.851 1.000 0.786 CB 1.432 15 residues pruned to eliminate duplicates Z: 16 24.985 2.053 0.756 0.849 1.000 0.600 CB 1.326 16 residues pruned to eliminate duplicates Z: 14 21.556 2.084 0.654 0.772 0.923 0.615 CB 1.478 14 residues pruned to eliminate duplicates Z: 15 21.339 2.030 0.850 0.711 0.857 0.429 CB 1.464 15 residues pruned to eliminate duplicates Z: 16 20.323 2.039 0.612 0.703 0.867 0.600 CB 1.532 16 residues pruned to eliminate duplicates Z: 17 18.749 1.950 0.619 0.694 0.812 0.438 CB 1.531 17 residues pruned to eliminate duplicates Z: 16 17.755 2.000 0.540 0.744 0.800 0.600 CB 1.495 16 residues pruned to eliminate duplicates Z: 38 26.168 2.029 0.505 0.613 0.838 0.649 CB 1.511 43 residues pruned to eliminate duplicates Z: 12 7.142 1.579 0.729 0.597 0.818 0.455 CA 0.879 12 residues pruned to eliminate duplicates Z: 22 22.099 2.117 0.510 0.656 0.905 0.667 CB 1.442 22 residues pruned to eliminate duplicates Z: 26 17.836 1.995 0.466 0.594 0.840 0.640 CB 1.328 26 residues pruned to eliminate duplicates Z: 26 19.860 2.031 0.534 0.613 0.880 0.640 CB 1.301 26 residues pruned to eliminate duplicates Z: 48 27.702 2.049 0.641 0.532 0.830 0.553 CB 1.403 48 residues pruned to eliminate duplicates Z: 25 18.326 2.051 0.345 0.599 0.875 0.667 CB 1.409 25 residues pruned to eliminate duplicates Z: 20 19.674 2.113 0.493 0.725 0.842 0.737 CB 1.387 20 residues pruned to eliminate duplicates Z: 22 21.718 2.088 0.557 0.629 0.857 0.476 CB 1.506 22 residues pruned to eliminate duplicates Z: 23 20.719 2.087 0.392 0.662 0.909 0.682 CB 1.439 23 residues pruned to eliminate duplicates Z: 24 21.536 2.030 0.499 0.628 0.957 0.783 CB 1.369 24 residues pruned to eliminate duplicates Z: 22 20.058 2.087 0.440 0.678 0.952 0.571 CB 1.298 22 residues pruned to eliminate duplicates Z: 20 23.073 2.130 0.414 0.719 0.947 0.895 CB 1.522 20 residues pruned to eliminate duplicates Z: 20 21.517 2.104 0.507 0.755 0.947 0.632 CB 1.310 20 residues pruned to eliminate duplicates Z: 39 29.541 2.013 0.655 0.644 0.895 0.711 CB 1.405 39 residues pruned to eliminate duplicates Z: 23 23.824 2.102 0.641 0.670 0.909 0.682 CB 1.384 23 residues pruned to eliminate duplicates Z: 22 19.691 2.086 0.595 0.609 0.810 0.667 CB 1.438 22 residues pruned to eliminate duplicates Z: 22 21.506 2.086 0.548 0.672 0.905 0.571 CB 1.370 22 residues pruned to eliminate duplicates Z: 23 23.180 2.082 0.577 0.635 0.909 0.591 CB 1.459 23 residues pruned to eliminate duplicates Z: 23 18.565 2.016 0.604 0.627 0.818 0.591 CB 1.327 23 residues pruned to eliminate duplicates Z: 29 22.218 2.116 0.651 0.510 0.821 0.571 CB 1.449 29 residues pruned to eliminate duplicates Z: 49 27.345 2.042 0.590 0.529 0.854 0.604 CB 1.383 49 residues pruned to eliminate duplicates Z: 30 21.360 2.082 0.674 0.509 0.828 0.552 CB 1.364 30 residues pruned to eliminate duplicates Z: 54 29.086 2.046 0.641 0.482 0.868 0.491 CB 1.397 54 residues pruned to eliminate duplicates Z: 19 8.123 2.010 0.524 0.312 0.667 0.167 CB 1.155 19 residues pruned to eliminate duplicates Z: 31 23.588 2.035 0.665 0.505 0.900 0.500 CB 1.406 31 residues pruned to eliminate duplicates Z: 30 24.358 2.039 0.616 0.539 0.862 0.448 CB 1.534 30 residues pruned to eliminate duplicates Z: 28 21.963 2.075 0.610 0.520 0.852 0.519 CB 1.457 28 residues pruned to eliminate duplicates Z: 37 25.283 2.094 0.690 0.486 0.833 0.500 CB 1.449 37 residues pruned to eliminate duplicates Z: 43 27.169 2.089 0.576 0.520 0.857 0.619 CB 1.456 43 residues pruned to eliminate duplicates Z: 22 17.507 2.018 0.702 0.451 0.905 0.619 CB 1.293 22 residues pruned to eliminate duplicates Z: 42 22.305 2.047 0.641 0.440 0.854 0.537 CB 1.292 42 residues pruned to eliminate duplicates Z: 47 29.393 2.022 0.831 0.565 0.870 0.500 CB 1.264 47 residues pruned to eliminate duplicates Z: 16 22.334 2.036 0.983 0.733 1.000 0.533 CB 1.158 16 residues pruned to eliminate duplicates Z: 14 16.788 1.979 1.123 0.593 0.846 0.385 CB 1.198 14 residues pruned to eliminate duplicates Z: 25 18.298 1.982 0.763 0.534 0.917 0.583 CB 1.128 25 residues pruned to eliminate duplicates Z: 33 20.618 1.987 0.926 0.506 0.844 0.562 CB 1.122 33 residues pruned to eliminate duplicates Z: 40 25.427 2.092 0.708 0.542 0.846 0.487 CB 1.293 40 residues pruned to eliminate duplicates Z: 15 14.503 1.981 0.870 0.645 0.929 0.429 CB 0.984 15 residues pruned to eliminate duplicates Z: 18 12.971 1.935 1.171 0.609 0.824 0.353 CB 0.820 18 residues pruned to eliminate duplicates Z: 17 16.616 1.983 1.072 0.690 0.938 0.375 CB 0.906 17 residues pruned to eliminate duplicates Z: 7 5.695 1.799 0.412 0.404 0.833 0.167 CB 1.215 7 residues pruned to eliminate duplicates Z: 58 27.757 2.026 0.501 0.482 0.895 0.596 CB 1.375 58 residues pruned to eliminate duplicates Z: 35 18.817 1.868 0.758 0.502 0.912 0.500 CB 1.076 35 residues pruned to eliminate duplicates Z: 53 30.269 2.032 0.717 0.509 0.885 0.558 CB 1.348 53 residues pruned to eliminate duplicates Z: 33 20.795 1.982 0.518 0.567 0.875 0.375 CB 1.308 33 residues pruned to eliminate duplicates Z: 19 13.771 1.834 0.464 0.589 0.833 0.444 CB 1.332 19 residues pruned to eliminate duplicates Z: 17 13.188 1.857 0.407 0.483 0.938 0.562 CB 1.369 17 residues pruned to eliminate duplicates Z: 24 9.836 1.744 0.268 0.422 0.870 0.391 CB 1.156 24 residues pruned to eliminate duplicates Z: 14 13.111 1.942 0.715 0.560 0.846 0.615 CB 1.218 14 residues pruned to eliminate duplicates Z: 40 20.197 1.963 0.707 0.444 0.846 0.410 CB 1.208 40 residues pruned to eliminate duplicates Z: 23 13.603 1.792 0.577 0.481 0.818 0.500 CB 1.279 23 residues pruned to eliminate duplicates Z: 32 20.361 1.915 0.833 0.536 0.871 0.419 CB 1.155 32 residues pruned to eliminate duplicates Z: 15 16.148 1.986 0.619 0.537 0.929 0.429 CB 1.394 15 residues pruned to eliminate duplicates Z: 21 14.887 1.938 0.695 0.514 0.800 0.450 CB 1.250 21 residues pruned to eliminate duplicates Z: 40 25.714 1.968 0.797 0.540 0.923 0.359 CB 1.212 40 residues pruned to eliminate duplicates Z: 15 15.540 1.957 0.686 0.524 0.929 0.500 CB 1.324 15 residues pruned to eliminate duplicates Z: 14 13.330 1.908 0.595 0.572 0.846 0.462 CB 1.339 14 residues pruned to eliminate duplicates Z: 15 14.380 1.811 0.576 0.588 0.929 0.500 CB 1.332 15 residues pruned to eliminate duplicates Z: 13 21.331 2.005 0.774 0.608 1.000 0.750 CB 1.562 13 residues pruned to eliminate duplicates Z: 15 18.049 1.922 0.721 0.582 0.929 0.714 CB 1.451 14 residues pruned to eliminate duplicates Z: 6 4.784 1.541 0.519 0.486 1.000 0.200 CB 0.927 6 residues pruned to eliminate duplicates Z: 30 11.873 1.779 0.419 0.457 0.793 0.483 CB 1.152 30 residues pruned to eliminate duplicates Z: 26 14.296 1.837 0.322 0.533 0.960 0.800 CB 1.188 27 residues pruned to eliminate duplicates Z: 10 4.266 1.227 0.314 0.545 1.000 0.889 O 0.844 Z: 19 15.306 1.714 0.307 0.781 0.944 0.778 CB 1.331 Z: 19 18.550 1.673 0.507 0.879 0.944 0.833 CB 1.332 21 residues pruned to eliminate duplicates Z: 17 16.452 1.732 0.253 0.916 1.000 0.938 CB 1.338 17 residues pruned to eliminate duplicates Z: 17 10.476 1.761 0.109 0.525 1.000 0.500 CB 1.309 17 residues pruned to eliminate duplicates Z: 15 10.642 1.840 0.201 0.589 0.857 0.357 CB 1.379 15 residues pruned to eliminate duplicates Z: 15 15.051 1.890 0.448 0.597 0.929 0.643 CB 1.444 20 residues pruned to eliminate duplicates Z: 17 21.908 1.751 0.737 0.918 1.000 0.938 CB 1.270 18 residues pruned to eliminate duplicates Z: 18 20.830 1.746 0.710 0.899 0.882 0.647 CB 1.370 18 residues pruned to eliminate duplicates Z: 15 16.410 1.883 0.634 0.574 0.929 0.714 CB 1.429 15 residues pruned to eliminate duplicates Z: 16 14.196 1.705 0.650 0.711 0.800 0.467 N 1.345 16 residues pruned to eliminate duplicates Z: 17 17.222 1.823 0.675 0.594 0.938 0.688 CB 1.375 17 residues pruned to eliminate duplicates Z: 16 13.445 1.650 1.058 0.798 0.800 0.467 CB 0.985 16 residues pruned to eliminate duplicates Z: 25 9.067 1.739 0.286 0.419 0.917 0.542 CB 0.982 20 residues pruned to eliminate duplicates Z: 8 5.712 1.705 0.374 0.546 1.000 0.857 CB 0.881 8 residues pruned to eliminate duplicates Z: 42 18.727 1.949 0.594 0.476 0.902 0.585 CB 1.069 42 residues pruned to eliminate duplicates Z: 17 11.703 1.920 0.205 0.643 1.000 0.688 CB 1.107 17 residues pruned to eliminate duplicates Z: 23 12.082 1.887 0.228 0.518 1.000 0.682 CB 1.092 23 residues pruned to eliminate duplicates Z: 24 12.030 1.877 0.367 0.468 0.957 0.609 CB 1.056 24 residues pruned to eliminate duplicates Z: 48 22.283 1.973 0.355 0.565 0.957 0.660 CB 1.193 48 residues pruned to eliminate duplicates Z: 17 12.577 1.935 0.262 0.648 1.000 0.688 CB 1.122 17 residues pruned to eliminate duplicates Z: 24 10.281 1.840 0.245 0.478 0.913 0.609 CB 1.049 24 residues pruned to eliminate duplicates Z: 38 9.397 1.719 0.212 0.511 0.838 0.622 CB 0.875 38 residues pruned to eliminate duplicates Z: 26 11.139 1.832 0.257 0.443 0.920 0.600 CB 1.116 26 residues pruned to eliminate duplicates Z: 22 9.900 1.870 0.234 0.482 0.905 0.476 CB 1.054 22 residues pruned to eliminate duplicates Z: 19 11.472 1.818 0.328 0.560 0.944 0.556 CB 1.118 19 residues pruned to eliminate duplicates Z: 24 9.768 1.861 0.177 0.474 0.913 0.609 CB 1.046 24 residues pruned to eliminate duplicates Z: 23 12.216 1.908 0.220 0.501 0.955 0.727 CB 1.171 23 residues pruned to eliminate duplicates Z: 23 7.631 1.668 0.249 0.349 0.864 0.364 CB 1.065 23 residues pruned to eliminate duplicates Z: 44 16.670 1.860 0.369 0.416 0.977 0.605 CB 1.116 44 residues pruned to eliminate duplicates Z: 11 3.807 1.767 -0.070 0.212 0.800 0.400 CB 1.287 11 residues pruned to eliminate duplicates Z: 29 10.718 1.920 0.291 0.414 0.893 0.464 CB 1.001 29 residues pruned to eliminate duplicates Z: 10 4.514 1.716 0.185 0.338 0.889 0.444 CB 0.993 10 residues pruned to eliminate duplicates Z: 33 19.168 2.046 0.644 0.523 0.969 0.562 CB 1.017 33 residues pruned to eliminate duplicates Z: 88 36.809 1.972 0.640 0.531 0.920 0.632 CB 1.287 80 residues pruned to eliminate duplicates Z: 6 2.541 1.251 0.629 0.367 1.000 0.400 CA 0.643 6 residues pruned to eliminate duplicates Z: 22 17.092 1.952 0.645 0.414 0.905 0.714 CB 1.404 22 residues pruned to eliminate duplicates Z: 20 19.630 1.996 0.736 0.408 0.947 0.632 CB 1.509 20 residues pruned to eliminate duplicates Z: 40 20.144 1.998 0.477 0.458 0.949 0.615 CB 1.203 40 residues pruned to eliminate duplicates Z: 25 24.630 2.085 0.777 0.608 0.958 0.708 CB 1.278 25 residues pruned to eliminate duplicates Z: 33 23.366 2.046 0.720 0.546 0.938 0.688 CB 1.197 33 residues pruned to eliminate duplicates Z: 16 17.353 2.129 0.948 0.446 0.933 0.667 CB 1.224 16 residues pruned to eliminate duplicates Z: 17 22.167 2.039 0.864 0.755 0.938 0.875 CB 1.239 17 residues pruned to eliminate duplicates Z: 25 24.857 2.113 0.758 0.625 1.000 0.833 CB 1.215 25 residues pruned to eliminate duplicates Z: 39 19.763 1.963 0.572 0.460 0.921 0.553 CB 1.175 39 residues pruned to eliminate duplicates Z: 25 27.002 2.112 0.868 0.616 1.000 0.833 CB 1.252 25 residues pruned to eliminate duplicates Z: 18 16.860 2.080 0.918 0.383 0.941 0.647 CB 1.233 18 residues pruned to eliminate duplicates Z: 24 27.882 2.066 0.913 0.620 1.000 0.739 CB 1.313 24 residues pruned to eliminate duplicates Z: 24 27.173 2.139 0.832 0.608 0.957 0.783 CB 1.364 24 residues pruned to eliminate duplicates Z: 25 28.155 2.137 0.928 0.598 1.000 0.750 CB 1.270 25 residues pruned to eliminate duplicates Z: 30 26.151 2.103 0.806 0.573 1.000 0.655 CB 1.192 30 residues pruned to eliminate duplicates Z: 24 28.107 2.166 1.118 0.578 0.957 0.696 CB 1.239 24 residues pruned to eliminate duplicates Z: 33 21.981 2.041 0.812 0.525 0.906 0.562 CB 1.131 33 residues pruned to eliminate duplicates Z: 25 24.786 2.114 0.973 0.618 0.958 0.583 CB 1.132 25 residues pruned to eliminate duplicates Z: 47 25.329 2.023 0.628 0.572 0.957 0.565 CB 1.106 47 residues pruned to eliminate duplicates Z: 32 24.638 2.076 0.701 0.572 1.000 0.710 CB 1.170 32 residues pruned to eliminate duplicates Z: 9 4.199 1.718 0.278 0.178 0.875 0.375 N 1.139 9 residues pruned to eliminate duplicates Z: 9 5.499 1.637 0.275 0.262 1.000 0.250 CB 1.223 9 residues pruned to eliminate duplicates Z: 14 4.981 1.586 0.243 0.323 0.769 0.308 N 1.107 18 residues pruned to eliminate duplicates Z: 21 18.152 1.721 0.507 0.873 0.950 0.850 CB 1.200 21 residues pruned to eliminate duplicates Z: 14 9.382 1.701 0.460 0.556 0.769 0.462 CB 1.289 14 residues pruned to eliminate duplicates Z: 13 16.272 1.715 0.818 0.787 0.917 0.833 CB 1.277 13 residues pruned to eliminate duplicates Z: 24 21.049 1.817 0.662 0.617 0.870 0.435 CB 1.495 24 residues pruned to eliminate duplicates Z: 36 22.385 1.759 0.519 0.563 0.943 0.457 CB 1.413 36 residues pruned to eliminate duplicates Z: 27 20.228 1.714 0.750 0.565 0.923 0.538 CB 1.345 27 residues pruned to eliminate duplicates Z: 27 18.735 1.767 0.728 0.700 0.885 0.577 CB 1.134 27 residues pruned to eliminate duplicates Z: 23 21.279 1.762 0.734 0.683 1.000 0.545 CB 1.255 23 residues pruned to eliminate duplicates Z: 24 20.421 1.771 0.749 0.644 0.913 0.565 CB 1.316 24 residues pruned to eliminate duplicates Z: 42 22.659 1.800 0.653 0.522 0.902 0.512 CB 1.290 51 residues pruned to eliminate duplicates Z: 15 22.082 1.810 1.012 0.836 0.857 0.571 CB 1.415 15 residues pruned to eliminate duplicates Z: 20 23.742 1.766 0.940 0.763 0.947 0.737 CB 1.328 20 residues pruned to eliminate duplicates Z: 17 16.264 1.809 0.768 0.700 0.812 0.500 CB 1.304 17 residues pruned to eliminate duplicates Z: 20 24.987 1.841 0.906 0.827 0.895 0.474 CB 1.376 20 residues pruned to eliminate duplicates Z: 14 18.797 1.836 0.754 0.780 1.000 0.769 CB 1.265 14 residues pruned to eliminate duplicates Z: 27 25.848 1.828 0.777 0.667 0.962 0.538 CB 1.390 27 residues pruned to eliminate duplicates Z: 28 25.154 1.845 0.740 0.693 0.852 0.704 CB 1.484 29 residues pruned to eliminate duplicates Z: 20 33.445 1.918 0.956 0.926 0.947 0.842 CB 1.514 20 residues pruned to eliminate duplicates Z: 17 19.481 1.842 0.913 0.784 0.875 0.750 CB 1.230 17 residues pruned to eliminate duplicates Z: 20 17.209 1.767 0.672 0.609 0.947 0.632 CB 1.272 20 residues pruned to eliminate duplicates Z: 17 24.546 1.769 0.907 0.827 1.000 0.625 N 1.371 17 residues pruned to eliminate duplicates 296 residues left after pruning, divided into chains as follows: A: 151 B: 26 C: 90 D: 29 CC for partial structure against native data = 41.13 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.560, Connect. = 0.706 for dens.mod. cycle 1 = 0.300, Contrast = 0.647, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.775, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.795, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.813, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.819, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.827, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.828, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.833, Connect. = 0.770 for dens.mod. cycle 9 TimeTaking 64.7