null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:02:03 on 15 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2hq7-2.0-parrot-noncs/2hq7-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2hq7-2.0-parrot-noncs/2hq7-2.0-parrot-noncs.ins Phases from ./2hq7-2.0-parrot-noncs/2hq7-2.0-parrot-noncs.phi Native data from ./2hq7-2.0-parrot-noncs/2hq7-2.0-parrot-noncs.hkl Listing output to ./2hq7-2.0-parrot-noncs/2hq7-2.0-parrot-noncs.lst Phases output to ./2hq7-2.0-parrot-noncs/2hq7-2.0-parrot-noncs.phs Poly-Ala trace output to ./2hq7-2.0-parrot-noncs/2hq7-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 1 2 1 Allowed origin shift code: 3 19228 Reflections read from file ./2hq7-2.0-parrot-noncs/2hq7-2.0-parrot-noncs.phi 19228 Reflections read from file ./2hq7-2.0-parrot-noncs/2hq7-2.0-parrot-noncs.hkl 19228 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000074h^2 -0.000724k^2 +0.000087l^2 +0.000000kl -0.000001hl +0.000000hk 40 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 64 x 73 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.660 = 0.300, Contrast = 0.297, Connect. = 0.667 for dens.mod. cycle 1 = 0.300, Contrast = 0.387, Connect. = 0.696 for dens.mod. cycle 2 = 0.300, Contrast = 0.484, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.513, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.527, Connect. = 0.745 for dens.mod. cycle 5 = 0.300, Contrast = 0.537, Connect. = 0.749 for dens.mod. cycle 6 = 0.300, Contrast = 0.543, Connect. = 0.752 for dens.mod. cycle 7 = 0.300, Contrast = 0.548, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.552, Connect. = 0.755 for dens.mod. cycle 9 = 0.300, Contrast = 0.553, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1136 peaks > 0.5 sigma used to seed fragment search Space for about 311 unique residues taking solvent into account 289 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 18.304 2.068 0.603 0.848 1.000 0.750 CA 1.447 B: 9 19.637 2.049 0.668 0.877 1.000 0.625 CA 1.476 9 residues pruned to eliminate duplicates C: 28 18.885 2.025 0.808 0.479 0.852 0.630 CB 1.191 D: 13 13.932 1.720 0.833 0.507 0.917 0.583 N 1.382 E: 9 18.218 2.015 0.535 0.880 1.000 0.625 CA 1.509 9 residues pruned to eliminate duplicates F: 24 24.626 1.993 0.780 0.591 0.957 0.826 CB 1.386 G: 23 26.591 2.038 0.800 0.578 0.955 0.727 CB 1.501 22 residues pruned to eliminate duplicates H: 8 7.377 1.710 0.601 0.584 1.000 0.571 CB 0.940 8 residues pruned to eliminate duplicates I: 10 19.195 1.969 0.736 0.890 1.000 0.889 CA 1.346 12 residues pruned to eliminate duplicates J: 10 20.036 2.020 0.698 0.889 1.000 1.000 CA 1.402 10 residues pruned to eliminate duplicates K: 10 19.525 1.992 0.770 0.878 1.000 0.778 CA 1.340 10 residues pruned to eliminate duplicates L: 32 21.254 1.879 0.686 0.441 0.935 0.677 CB 1.370 M: 17 16.713 1.956 0.797 0.492 0.875 0.750 CB 1.370 17 residues pruned to eliminate duplicates N: 9 19.638 2.082 0.737 0.836 1.000 0.875 CA 1.438 9 residues pruned to eliminate duplicates O: 31 23.762 1.875 0.797 0.465 0.967 0.633 CB 1.380 32 residues pruned to eliminate duplicates P: 27 22.651 1.905 0.810 0.611 0.962 0.692 CB 1.206 Q: 8 9.219 1.932 0.663 0.385 1.000 0.857 CA 1.224 R: 41 27.683 1.989 0.566 0.535 0.950 0.675 CA 1.429 22 residues pruned to eliminate duplicates S: 11 16.884 1.842 0.696 0.897 1.000 0.500 CA 1.224 10 residues pruned to eliminate duplicates T: 25 16.353 1.847 0.673 0.464 0.958 0.583 CB 1.169 U: 16 16.613 2.002 0.531 0.524 0.933 0.600 CA 1.464 16 residues pruned to eliminate duplicates V: 30 34.756 1.983 0.998 0.641 1.000 0.828 CB 1.428 31 residues pruned to eliminate duplicates W: 51 29.420 1.949 0.802 0.524 0.900 0.560 CB 1.285 36 residues pruned to eliminate duplicates X: 28 19.499 1.887 0.716 0.480 0.889 0.630 CB 1.331 28 residues pruned to eliminate duplicates Y: 6 6.124 1.578 0.547 0.687 1.000 0.600 CB 0.945 6 residues pruned to eliminate duplicates Z: 9 17.522 1.936 0.774 0.876 0.875 0.500 CA 1.498 9 residues pruned to eliminate duplicates Z: 63 33.032 1.922 0.779 0.526 0.952 0.629 CB 1.257 54 residues pruned to eliminate duplicates Z: 28 19.008 1.866 0.858 0.461 0.926 0.556 CB 1.186 25 residues pruned to eliminate duplicates Z: 24 17.417 1.884 0.808 0.549 0.913 0.391 CB 1.114 22 residues pruned to eliminate duplicates Z: 28 23.149 1.981 0.912 0.547 0.963 0.630 CB 1.166 25 residues pruned to eliminate duplicates Z: 7 8.022 1.704 0.836 0.574 0.833 0.667 CB 1.171 7 residues pruned to eliminate duplicates Z: 16 16.180 1.964 0.719 0.526 0.867 0.533 CB 1.392 16 residues pruned to eliminate duplicates Z: 12 20.164 1.793 1.017 0.875 1.000 0.818 CB 1.223 12 residues pruned to eliminate duplicates Z: 28 22.374 2.001 0.752 0.514 0.926 0.593 CB 1.309 28 residues pruned to eliminate duplicates Z: 7 9.523 1.777 1.182 0.576 0.667 0.667 CB 1.397 7 residues pruned to eliminate duplicates Z: 10 16.153 1.947 0.562 0.879 0.889 0.556 CA 1.445 10 residues pruned to eliminate duplicates Z: 25 21.570 2.030 0.811 0.536 0.917 0.583 CB 1.260 25 residues pruned to eliminate duplicates Z: 10 19.430 1.968 0.755 0.882 1.000 0.667 CA 1.358 10 residues pruned to eliminate duplicates Z: 11 17.514 1.831 0.584 0.898 1.000 0.500 CA 1.366 11 residues pruned to eliminate duplicates Z: 26 14.703 1.862 0.561 0.488 0.880 0.640 CB 1.163 26 residues pruned to eliminate duplicates Z: 27 10.594 1.814 0.445 0.421 0.885 0.500 CB 0.973 25 residues pruned to eliminate duplicates Z: 22 13.941 1.864 0.608 0.475 0.857 0.667 CB 1.214 22 residues pruned to eliminate duplicates Z: 15 17.736 2.071 0.549 0.562 0.929 0.643 CB 1.498 15 residues pruned to eliminate duplicates Z: 8 13.248 1.776 0.648 0.895 1.000 0.571 CB 1.226 Z: 17 11.299 1.705 0.386 0.534 0.938 0.625 CB 1.233 8 residues pruned to eliminate duplicates Z: 18 12.822 1.779 0.851 0.575 0.882 0.706 CB 0.995 12 residues pruned to eliminate duplicates Z: 11 19.832 1.834 0.750 0.903 1.000 0.500 CA 1.393 11 residues pruned to eliminate duplicates Z: 12 10.052 1.644 0.695 0.489 0.909 0.727 N 1.209 Z: 31 21.845 1.908 0.690 0.531 0.933 0.600 CB 1.286 31 residues pruned to eliminate duplicates Z: 9 11.717 1.980 0.293 0.772 0.875 0.750 CB 1.453 9 residues pruned to eliminate duplicates Z: 9 9.662 1.839 0.607 0.873 0.750 0.750 CA 1.123 9 residues pruned to eliminate duplicates Z: 10 12.212 2.046 0.678 0.569 1.000 0.667 CB 1.109 8 residues pruned to eliminate duplicates Z: 12 14.296 1.795 0.389 0.864 1.000 0.909 CA 1.268 12 residues pruned to eliminate duplicates Z: 15 21.982 2.037 0.954 0.622 0.929 0.857 CA 1.417 15 residues pruned to eliminate duplicates Z: 56 28.230 1.958 0.767 0.522 0.909 0.473 CB 1.184 56 residues pruned to eliminate duplicates Z: 7 6.109 1.273 0.422 0.831 1.000 0.833 CB 1.035 Z: 10 10.182 1.693 0.462 0.867 1.000 0.556 CB 1.003 10 residues pruned to eliminate duplicates Z: 9 11.392 1.874 1.034 0.643 0.750 0.500 CB 1.233 8 residues pruned to eliminate duplicates Z: 48 30.338 1.887 0.735 0.571 0.936 0.723 CB 1.348 57 residues pruned to eliminate duplicates Z: 9 10.068 1.842 0.513 0.872 1.000 0.750 CB 0.931 9 residues pruned to eliminate duplicates Z: 6 6.820 1.731 0.492 0.646 1.000 0.800 CB 1.030 6 residues pruned to eliminate duplicates Z: 23 25.688 2.023 0.888 0.499 0.955 0.636 CB 1.504 23 residues pruned to eliminate duplicates Z: 10 20.805 1.992 0.824 0.847 1.000 0.667 CA 1.417 10 residues pruned to eliminate duplicates Z: 35 23.740 1.947 0.812 0.483 0.971 0.706 CB 1.210 35 residues pruned to eliminate duplicates Z: 6 3.425 1.601 -0.054 0.675 1.000 1.000 CB 0.860 Z: 27 24.575 1.879 0.806 0.561 0.923 0.692 CA 1.451 27 residues pruned to eliminate duplicates Z: 11 20.968 1.941 0.801 0.902 1.000 0.800 CB 1.353 11 residues pruned to eliminate duplicates Z: 9 16.316 2.056 0.524 0.864 1.000 0.875 CA 1.350 9 residues pruned to eliminate duplicates Z: 10 14.380 1.926 0.433 0.896 1.000 1.000 CB 1.244 10 residues pruned to eliminate duplicates Z: 12 6.243 1.678 0.518 0.488 0.727 0.727 CB 1.029 Z: 14 12.867 1.844 1.015 0.456 0.846 0.692 CB 1.187 14 residues pruned to eliminate duplicates Z: 10 15.212 1.953 0.529 0.871 1.000 0.889 CA 1.238 10 residues pruned to eliminate duplicates Z: 47 32.625 1.976 0.706 0.571 0.957 0.717 CB 1.392 47 residues pruned to eliminate duplicates Z: 7 10.369 1.795 0.628 0.681 1.000 0.833 CB 1.227 Z: 37 19.918 1.843 0.850 0.420 0.944 0.583 CB 1.120 37 residues pruned to eliminate duplicates Z: 10 17.641 1.945 0.495 0.886 1.000 1.000 CA 1.459 10 residues pruned to eliminate duplicates Z: 17 21.900 2.101 0.983 0.449 0.938 0.625 CB 1.478 17 residues pruned to eliminate duplicates Z: 21 16.148 1.798 0.605 0.583 0.950 0.800 CB 1.215 19 residues pruned to eliminate duplicates Z: 9 8.926 1.742 0.273 0.900 1.000 0.750 CB 1.017 9 residues pruned to eliminate duplicates Z: 29 21.750 1.932 0.706 0.614 0.929 0.607 CB 1.205 29 residues pruned to eliminate duplicates Z: 22 14.640 1.870 0.717 0.444 0.905 0.571 CB 1.165 22 residues pruned to eliminate duplicates Z: 23 17.601 1.843 0.662 0.508 0.955 0.636 CB 1.273 23 residues pruned to eliminate duplicates Z: 10 10.830 1.839 0.414 0.857 0.889 0.889 CA 1.151 10 residues pruned to eliminate duplicates Z: 7 3.150 1.606 -0.067 0.482 0.833 0.500 CB 1.049 Z: 10 16.691 1.946 0.561 0.884 1.000 0.889 CA 1.323 10 residues pruned to eliminate duplicates Z: 10 22.081 1.979 0.873 0.926 1.000 0.889 CA 1.393 10 residues pruned to eliminate duplicates Z: 6 3.202 1.593 0.374 0.581 0.800 0.600 N 0.757 Z: 25 25.561 1.907 0.859 0.587 1.000 0.708 CA 1.353 25 residues pruned to eliminate duplicates Z: 10 12.267 1.814 0.819 0.620 0.889 0.889 CA 1.244 9 residues pruned to eliminate duplicates Z: 14 21.598 1.979 0.852 0.546 1.000 0.769 CB 1.563 14 residues pruned to eliminate duplicates Z: 7 2.106 1.248 0.131 0.547 0.833 0.667 CB 0.698 Z: 6 6.189 1.615 0.671 0.414 0.800 0.600 O 1.403 6 residues pruned to eliminate duplicates Z: 11 6.862 1.659 0.366 0.398 0.900 0.400 CB 1.185 7 residues pruned to eliminate duplicates Z: 7 2.481 1.520 0.369 0.391 0.667 0.333 N 0.820 Z: 33 25.356 1.910 0.797 0.547 0.938 0.625 CB 1.330 33 residues pruned to eliminate duplicates Z: 19 18.911 1.932 0.830 0.633 0.944 0.556 CB 1.179 19 residues pruned to eliminate duplicates Z: 23 13.099 1.853 0.555 0.505 0.909 0.636 CB 1.061 23 residues pruned to eliminate duplicates Z: 9 9.407 1.797 0.102 0.853 1.000 0.875 CB 1.241 9 residues pruned to eliminate duplicates Z: 11 10.006 1.661 0.520 0.640 1.000 0.500 CB 1.100 12 residues pruned to eliminate duplicates Z: 46 32.317 1.975 0.748 0.574 0.933 0.711 CB 1.393 46 residues pruned to eliminate duplicates Z: 10 14.648 1.832 0.644 0.893 1.000 0.778 CB 1.163 10 residues pruned to eliminate duplicates Z: 11 16.244 1.875 0.534 0.914 1.000 1.000 CA 1.263 11 residues pruned to eliminate duplicates Z: 18 12.206 1.917 0.229 0.448 0.941 0.529 CB 1.408 18 residues pruned to eliminate duplicates Z: 28 21.993 1.961 0.877 0.522 0.926 0.593 CB 1.215 28 residues pruned to eliminate duplicates Z: 10 18.192 1.959 0.573 0.911 1.000 1.000 CA 1.394 10 residues pruned to eliminate duplicates Z: 25 20.465 1.942 0.824 0.552 0.958 0.792 CB 1.170 25 residues pruned to eliminate duplicates Z: 36 29.709 1.920 0.821 0.581 0.971 0.657 CB 1.367 35 residues pruned to eliminate duplicates Z: 26 24.164 1.828 0.871 0.509 1.000 0.720 CB 1.400 26 residues pruned to eliminate duplicates Z: 6 6.997 1.571 0.492 0.688 1.000 0.600 CB 1.124 7 residues pruned to eliminate duplicates Z: 11 11.100 1.741 0.448 0.885 0.900 0.700 CB 1.116 11 residues pruned to eliminate duplicates Z: 9 10.746 1.670 0.771 0.608 1.000 0.500 CB 1.159 9 residues pruned to eliminate duplicates Z: 23 26.981 2.062 0.960 0.593 0.864 0.773 CB 1.508 23 residues pruned to eliminate duplicates Z: 7 4.786 1.865 0.410 0.408 0.833 0.833 CB 0.981 7 residues pruned to eliminate duplicates Z: 6 5.990 1.855 0.069 0.670 1.000 0.800 CB 1.155 Z: 49 25.584 1.858 0.755 0.503 0.938 0.500 CB 1.204 49 residues pruned to eliminate duplicates Z: 12 9.330 1.695 0.143 0.851 1.000 0.909 CB 1.075 11 residues pruned to eliminate duplicates Z: 14 13.201 1.862 0.403 0.552 1.000 0.692 CA 1.331 14 residues pruned to eliminate duplicates Z: 15 16.104 1.898 0.658 0.476 1.000 0.571 CA 1.401 16 residues pruned to eliminate duplicates Z: 10 6.479 1.626 0.358 0.411 0.889 0.444 CB 1.208 Z: 6 8.217 1.932 0.175 0.691 1.000 0.600 CB 1.359 Z: 37 25.246 1.888 0.566 0.594 1.000 0.667 CB 1.301 36 residues pruned to eliminate duplicates Z: 8 4.905 1.400 0.816 0.709 0.714 0.714 CB 0.844 8 residues pruned to eliminate duplicates Z: 6 4.014 1.404 0.244 0.804 0.800 0.800 CB 0.985 6 residues pruned to eliminate duplicates Z: 7 9.109 1.631 0.581 0.821 1.000 0.667 CB 1.091 7 residues pruned to eliminate duplicates Z: 6 4.720 1.665 -0.171 0.737 1.000 0.800 CB 1.236 Z: 11 11.977 1.664 0.371 0.883 1.000 0.700 CB 1.200 11 residues pruned to eliminate duplicates Z: 10 14.238 1.908 1.067 0.625 0.889 0.778 CA 1.204 10 residues pruned to eliminate duplicates Z: 10 12.981 1.774 0.519 0.914 1.000 0.556 CB 1.136 11 residues pruned to eliminate duplicates Z: 29 20.425 1.976 0.546 0.501 0.929 0.679 CB 1.359 29 residues pruned to eliminate duplicates Z: 10 10.600 1.759 0.475 0.898 0.889 0.556 CB 1.097 10 residues pruned to eliminate duplicates Z: 24 17.600 1.964 0.583 0.551 0.957 0.783 CB 1.174 24 residues pruned to eliminate duplicates Z: 15 16.026 1.944 0.656 0.521 0.929 0.571 CA 1.403 15 residues pruned to eliminate duplicates Z: 10 17.342 1.884 0.806 0.905 1.000 0.667 CA 1.209 10 residues pruned to eliminate duplicates Z: 12 6.534 1.780 0.437 0.546 0.727 0.545 CB 1.013 12 residues pruned to eliminate duplicates Z: 10 16.967 1.891 0.389 0.906 1.000 1.000 CB 1.532 10 residues pruned to eliminate duplicates Z: 14 5.717 1.614 0.124 0.590 0.846 0.769 CB 0.948 7 residues pruned to eliminate duplicates Z: 18 14.564 1.973 0.591 0.457 0.882 0.647 CB 1.332 18 residues pruned to eliminate duplicates Z: 30 17.310 1.912 0.574 0.456 0.828 0.621 CB 1.350 30 residues pruned to eliminate duplicates Z: 12 10.022 1.597 0.448 0.670 0.909 0.545 CB 1.229 12 residues pruned to eliminate duplicates Z: 13 8.007 1.561 0.715 0.457 0.750 0.583 CA 1.202 13 residues pruned to eliminate duplicates Z: 10 13.376 1.996 0.779 0.542 1.000 0.667 CA 1.206 10 residues pruned to eliminate duplicates Z: 82 43.795 1.951 0.858 0.561 0.951 0.691 CB 1.332 81 residues pruned to eliminate duplicates Z: 10 14.958 1.899 0.288 0.918 1.000 1.000 CA 1.438 10 residues pruned to eliminate duplicates Z: 11 7.131 1.604 0.363 0.436 0.900 0.500 CB 1.225 6 residues pruned to eliminate duplicates Z: 22 17.526 1.911 0.719 0.578 0.905 0.476 CB 1.193 22 residues pruned to eliminate duplicates Z: 62 25.232 1.821 0.585 0.466 0.934 0.639 CB 1.240 63 residues pruned to eliminate duplicates Z: 8 10.813 1.891 0.376 0.904 1.000 0.714 CB 1.119 8 residues pruned to eliminate duplicates Z: 8 4.747 1.667 0.151 0.596 1.000 1.000 CB 0.853 Z: 6 3.197 1.499 0.929 0.709 1.000 0.800 CB 0.409 Z: 7 7.721 1.737 0.690 0.576 1.000 0.833 CB 0.998 7 residues pruned to eliminate duplicates Z: 6 3.984 1.354 0.200 0.757 1.000 0.200 CB 0.873 6 residues pruned to eliminate duplicates Z: 7 5.525 1.448 0.746 0.839 1.000 0.667 CB 0.666 7 residues pruned to eliminate duplicates Z: 22 29.591 2.089 0.969 0.627 0.952 0.762 CA 1.463 22 residues pruned to eliminate duplicates Z: 9 18.957 1.978 0.783 0.873 1.000 0.250 CB 1.383 9 residues pruned to eliminate duplicates Z: 9 2.506 1.449 0.546 0.307 0.625 0.375 CA 0.785 Z: 7 9.857 1.834 0.796 0.723 1.000 1.000 CB 0.999 Z: 25 22.673 1.843 0.843 0.583 0.917 0.750 CA 1.372 25 residues pruned to eliminate duplicates Z: 26 18.231 1.874 0.608 0.630 0.880 0.760 CA 1.216 26 residues pruned to eliminate duplicates Z: 7 3.590 1.690 -0.185 0.572 0.833 0.833 CB 1.191 9 residues pruned to eliminate duplicates Z: 7 8.210 1.519 0.682 0.724 1.000 0.667 CB 1.072 7 residues pruned to eliminate duplicates Z: 9 11.265 1.799 0.239 0.889 1.000 1.000 CB 1.286 9 residues pruned to eliminate duplicates Z: 16 16.274 1.954 0.840 0.550 0.933 0.733 CB 1.192 16 residues pruned to eliminate duplicates Z: 8 8.444 1.562 0.455 0.872 1.000 0.714 CB 1.024 8 residues pruned to eliminate duplicates Z: 10 9.604 1.702 0.616 0.527 0.889 0.444 CB 1.275 9 residues pruned to eliminate duplicates Z: 36 23.345 1.798 0.773 0.404 1.000 0.543 CB 1.369 36 residues pruned to eliminate duplicates Z: 20 17.783 1.789 0.631 0.599 1.000 0.737 CB 1.273 20 residues pruned to eliminate duplicates Z: 11 10.614 1.836 0.043 0.882 1.000 0.800 CA 1.269 11 residues pruned to eliminate duplicates Z: 12 13.380 1.610 0.702 0.884 1.000 0.545 CB 1.063 12 residues pruned to eliminate duplicates Z: 44 31.776 2.008 0.744 0.545 0.953 0.628 CB 1.389 44 residues pruned to eliminate duplicates Z: 6 5.245 1.729 0.469 0.776 1.000 0.800 CB 0.723 5 residues pruned to eliminate duplicates Z: 56 29.704 1.978 0.743 0.542 0.909 0.673 CB 1.226 56 residues pruned to eliminate duplicates Z: 6 2.600 1.450 0.251 0.292 0.800 0.400 O 1.012 Z: 11 11.780 1.738 0.496 0.906 1.000 0.800 CB 1.019 11 residues pruned to eliminate duplicates Z: 10 10.356 1.753 0.279 0.907 1.000 0.889 CB 1.094 10 residues pruned to eliminate duplicates Z: 9 6.287 1.437 0.214 0.839 1.000 0.500 CB 0.951 8 residues pruned to eliminate duplicates Z: 32 13.984 1.713 0.492 0.587 0.935 0.516 CB 0.966 32 residues pruned to eliminate duplicates Z: 7 4.000 1.404 0.591 0.812 1.000 0.500 CB 0.557 7 residues pruned to eliminate duplicates Z: 9 7.433 1.815 0.522 0.489 0.750 0.500 CB 1.282 9 residues pruned to eliminate duplicates Z: 9 5.237 1.274 0.330 0.838 1.000 0.750 CA 0.817 7 residues pruned to eliminate duplicates Z: 22 25.873 1.998 0.937 0.605 0.952 0.762 CA 1.387 24 residues pruned to eliminate duplicates Z: 6 10.477 1.794 0.802 0.569 1.000 1.000 CA 1.356 6 1.380 1.738 -0.037 0.672 0.800 0.800 CB 0.393 ? Z: 41 24.083 1.944 0.615 0.559 0.925 0.675 CB 1.238 41 residues pruned to eliminate duplicates Z: 21 16.805 1.888 0.720 0.482 0.900 0.650 CB 1.309 21 residues pruned to eliminate duplicates 7 1.971 1.244 0.492 0.473 0.667 0.333 N 0.668 ? Z: 24 23.236 1.902 0.809 0.604 0.913 0.783 CA 1.397 24 residues pruned to eliminate duplicates Z: 8 4.138 1.642 -0.081 0.738 1.000 1.000 CB 0.837 8 residues pruned to eliminate duplicates Z: 11 13.440 1.894 0.399 0.882 1.000 0.700 CA 1.160 11 residues pruned to eliminate duplicates Z: 9 10.744 1.619 1.114 0.613 0.750 0.625 CA 1.329 9 residues pruned to eliminate duplicates Z: 19 19.333 1.778 0.893 0.536 1.000 0.611 CB 1.307 19 residues pruned to eliminate duplicates Z: 22 15.436 1.851 0.890 0.378 0.952 0.571 CA 1.151 22 residues pruned to eliminate duplicates Z: 12 7.536 1.713 0.649 0.368 0.909 0.636 CA 1.019 12 residues pruned to eliminate duplicates Z: 38 22.894 1.886 0.958 0.485 0.838 0.514 CB 1.235 38 residues pruned to eliminate duplicates Z: 16 10.992 1.777 0.894 0.583 0.933 0.533 CB 0.834 27 residues pruned to eliminate duplicates Z: 27 22.555 2.017 0.866 0.520 0.923 0.654 CB 1.249 27 residues pruned to eliminate duplicates Z: 6 2.070 1.308 0.120 0.289 0.800 0.400 CB 1.001 Z: 12 5.381 1.452 0.095 0.458 0.909 0.636 CB 1.172 10 residues pruned to eliminate duplicates Z: 57 25.563 1.785 0.736 0.445 0.875 0.554 CB 1.334 57 residues pruned to eliminate duplicates 260 residues left after pruning, divided into chains as follows: A: 133 B: 64 C: 63 CC for partial structure against native data = 44.44 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.383, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.434, Connect. = 0.722 for dens.mod. cycle 2 = 0.300, Contrast = 0.520, Connect. = 0.753 for dens.mod. cycle 3 = 0.300, Contrast = 0.528, Connect. = 0.754 for dens.mod. cycle 4 = 0.300, Contrast = 0.538, Connect. = 0.757 for dens.mod. cycle 5 = 0.300, Contrast = 0.542, Connect. = 0.758 for dens.mod. cycle 6 = 0.300, Contrast = 0.547, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.550, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.553, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.555, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1143 peaks > 0.5 sigma used to seed fragment search Space for about 311 unique residues taking solvent into account 300 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 96 43.789 2.032 0.631 0.528 0.905 0.695 CB 1.457 B: 30 29.476 2.035 0.865 0.595 0.966 0.690 CA 1.364 C: 9 18.693 2.198 0.530 0.863 1.000 0.625 CB 1.442 D: 45 34.820 2.060 0.767 0.533 0.955 0.568 CB 1.463 29 residues pruned to eliminate duplicates E: 32 28.396 2.050 0.707 0.560 0.968 0.613 CB 1.421 33 residues pruned to eliminate duplicates F: 54 36.636 2.078 0.811 0.533 0.925 0.642 CB 1.400 45 residues pruned to eliminate duplicates G: 18 20.395 2.120 0.456 0.536 0.941 0.706 CA 1.643 18 residues pruned to eliminate duplicates H: 10 20.240 2.071 0.656 0.867 1.000 0.667 CA 1.439 18 residues pruned to eliminate duplicates I: 10 22.384 2.099 0.763 0.893 1.000 0.889 CA 1.448 10 residues pruned to eliminate duplicates J: 25 19.327 1.969 0.442 0.567 0.875 0.625 CB 1.488 11 residues pruned to eliminate duplicates K: 11 17.969 1.903 0.727 0.857 1.000 0.700 CA 1.275 10 residues pruned to eliminate duplicates L: 31 24.844 1.981 0.750 0.457 1.000 0.667 CB 1.366 33 residues pruned to eliminate duplicates M: 11 17.103 1.960 0.677 0.876 0.900 0.900 CA 1.329 12 residues pruned to eliminate duplicates N: 54 41.901 2.109 0.723 0.555 0.943 0.717 CA 1.591 54 residues pruned to eliminate duplicates O: 11 20.442 2.042 0.536 0.885 1.000 0.700 CA 1.488 11 residues pruned to eliminate duplicates P: 11 18.633 1.988 0.540 0.906 1.000 0.900 CA 1.369 11 residues pruned to eliminate duplicates Q: 15 20.191 2.082 0.791 0.567 0.857 0.643 CA 1.582 15 residues pruned to eliminate duplicates R: 21 18.338 1.947 0.324 0.623 1.000 0.800 CB 1.416 S: 10 19.093 2.108 0.582 0.834 1.000 0.556 CA 1.431 10 residues pruned to eliminate duplicates T: 31 31.802 2.064 0.713 0.623 0.967 0.833 CA 1.512 31 residues pruned to eliminate duplicates U: 23 15.914 2.029 0.630 0.349 0.818 0.409 CA 1.477 23 residues pruned to eliminate duplicates V: 10 8.724 1.981 0.414 0.570 0.778 0.667 CB 1.247 W: 23 21.508 1.996 0.804 0.497 0.909 0.682 CB 1.404 X: 55 35.110 2.094 0.721 0.551 0.926 0.630 CB 1.362 54 residues pruned to eliminate duplicates Y: 16 8.590 1.761 0.295 0.297 0.800 0.533 CA 1.524 16 residues pruned to eliminate duplicates Z: 46 29.265 2.021 0.609 0.540 0.889 0.711 CB 1.451 47 residues pruned to eliminate duplicates Z: 20 17.445 1.931 0.826 0.440 0.895 0.526 CB 1.349 18 residues pruned to eliminate duplicates Z: 57 33.271 1.953 0.691 0.526 0.911 0.625 CB 1.440 57 residues pruned to eliminate duplicates Z: 32 25.598 1.987 0.711 0.482 0.935 0.581 CB 1.471 32 residues pruned to eliminate duplicates Z: 24 30.007 2.170 0.740 0.554 1.000 0.696 CA 1.573 24 residues pruned to eliminate duplicates Z: 30 37.381 2.098 0.867 0.648 0.966 0.655 CB 1.598 30 residues pruned to eliminate duplicates Z: 31 17.796 1.894 0.593 0.445 0.900 0.600 CB 1.266 26 residues pruned to eliminate duplicates Z: 67 41.722 2.057 0.516 0.594 0.985 0.652 CB 1.529 92 residues pruned to eliminate duplicates Z: 28 19.856 1.934 0.818 0.426 0.852 0.519 CB 1.378 28 residues pruned to eliminate duplicates Z: 20 18.012 1.875 0.336 0.705 1.000 0.842 CB 1.369 20 residues pruned to eliminate duplicates Z: 45 40.069 2.096 0.789 0.585 0.977 0.636 CA 1.520 45 residues pruned to eliminate duplicates Z: 9 17.388 2.197 0.515 0.862 0.875 0.625 CB 1.549 9 residues pruned to eliminate duplicates Z: 17 21.583 2.137 0.834 0.529 0.875 0.750 CA 1.530 17 residues pruned to eliminate duplicates Z: 7 3.521 1.581 0.455 0.571 0.667 0.667 N 0.875 Z: 10 12.168 1.803 0.057 0.918 1.000 1.000 CA 1.502 9 residues pruned to eliminate duplicates Z: 31 33.223 2.087 0.788 0.577 0.967 0.800 CA 1.560 31 residues pruned to eliminate duplicates Z: 54 33.128 2.058 0.723 0.534 0.887 0.736 CB 1.399 54 residues pruned to eliminate duplicates Z: 9 14.479 1.893 0.513 0.911 1.000 1.000 CB 1.267 9 residues pruned to eliminate duplicates Z: 9 12.057 2.074 0.011 0.904 1.000 0.750 CB 1.447 9 residues pruned to eliminate duplicates Z: 13 13.056 1.954 0.584 0.479 0.917 0.583 CB 1.357 13 residues pruned to eliminate duplicates Z: 12 14.448 1.734 0.376 0.877 1.000 0.636 CB 1.326 12 residues pruned to eliminate duplicates Z: 33 25.160 1.984 0.589 0.466 1.000 0.719 CB 1.460 Z: 31 32.915 2.098 0.736 0.611 0.967 0.833 CA 1.536 31 residues pruned to eliminate duplicates Z: 12 20.983 1.924 0.728 0.913 1.000 0.818 CA 1.347 12 residues pruned to eliminate duplicates Z: 9 13.582 2.064 0.157 0.892 1.000 0.875 CA 1.445 9 residues pruned to eliminate duplicates Z: 32 25.691 2.042 0.746 0.471 0.935 0.677 CB 1.425 33 residues pruned to eliminate duplicates Z: 23 21.406 2.010 0.688 0.490 0.955 0.727 CB 1.423 23 residues pruned to eliminate duplicates Z: 16 16.078 1.902 0.704 0.584 0.800 0.800 CA 1.478 16 residues pruned to eliminate duplicates Z: 12 15.750 1.796 0.529 0.848 1.000 0.636 CB 1.283 12 residues pruned to eliminate duplicates Z: 50 37.505 2.088 0.783 0.506 0.939 0.571 CB 1.524 42 residues pruned to eliminate duplicates Z: 31 28.348 2.075 0.595 0.623 0.900 0.733 CA 1.547 31 residues pruned to eliminate duplicates Z: 62 42.212 2.035 0.748 0.553 0.951 0.656 CB 1.518 62 residues pruned to eliminate duplicates Z: 7 4.007 1.505 0.435 0.586 0.833 0.500 CB 0.837 7 residues pruned to eliminate duplicates Z: 12 11.986 1.794 0.238 0.858 0.909 0.636 CB 1.318 12 residues pruned to eliminate duplicates Z: 10 15.224 1.849 0.704 0.908 1.000 0.889 CA 1.144 10 residues pruned to eliminate duplicates Z: 10 16.510 2.067 0.769 0.854 0.778 0.778 CA 1.430 10 residues pruned to eliminate duplicates Z: 11 15.144 2.019 0.473 0.894 0.900 0.800 CA 1.283 11 residues pruned to eliminate duplicates Z: 9 16.317 1.984 0.465 0.857 1.000 0.750 CB 1.463 9 residues pruned to eliminate duplicates Z: 10 17.421 2.126 0.544 0.851 0.889 0.667 CA 1.473 10 residues pruned to eliminate duplicates Z: 23 23.760 2.087 0.793 0.520 0.864 0.682 CA 1.538 23 residues pruned to eliminate duplicates Z: 20 19.857 2.070 0.533 0.469 0.947 0.526 CB 1.564 20 residues pruned to eliminate duplicates Z: 41 26.541 1.884 0.578 0.533 0.975 0.575 CB 1.401 41 residues pruned to eliminate duplicates Z: 16 12.991 1.968 0.483 0.443 0.867 0.600 CB 1.407 16 residues pruned to eliminate duplicates Z: 8 12.766 1.955 0.686 0.700 0.857 0.714 CB 1.423 Z: 19 14.391 2.067 0.342 0.430 0.889 0.556 CB 1.479 19 residues pruned to eliminate duplicates Z: 45 40.670 2.107 0.768 0.601 0.977 0.705 CA 1.529 45 residues pruned to eliminate duplicates Z: 6 5.947 1.477 0.416 0.750 1.000 1.000 CB 1.017 Z: 6 4.949 1.856 -0.140 0.589 0.800 0.600 C 1.592 Z: 10 14.860 1.878 0.701 0.900 1.000 0.778 CA 1.107 10 residues pruned to eliminate duplicates Z: 13 21.378 2.143 0.860 0.558 0.917 0.750 CA 1.596 13 residues pruned to eliminate duplicates Z: 8 13.897 1.807 0.730 0.682 1.000 0.571 CB 1.421 6 residues pruned to eliminate duplicates Z: 9 14.796 1.996 0.670 0.865 0.750 0.500 CA 1.532 9 residues pruned to eliminate duplicates Z: 6 8.091 1.664 0.126 0.888 1.000 1.000 CB 1.391 Z: 7 4.894 1.777 0.328 0.755 0.833 0.667 CB 0.810 7 residues pruned to eliminate duplicates Z: 7 5.004 1.610 0.217 0.497 1.000 0.500 CB 1.046 Z: 45 36.526 2.085 0.804 0.584 0.932 0.727 CA 1.449 45 residues pruned to eliminate duplicates Z: 10 13.354 2.092 0.359 0.827 0.889 0.667 CA 1.328 10 residues pruned to eliminate duplicates Z: 10 10.932 1.945 0.575 0.492 1.000 0.556 CB 1.198 10 residues pruned to eliminate duplicates Z: 11 14.403 1.750 0.271 0.894 1.000 0.900 CB 1.469 11 residues pruned to eliminate duplicates Z: 11 9.233 1.807 0.337 0.503 0.900 0.500 CB 1.339 8 residues pruned to eliminate duplicates Z: 12 13.192 1.792 0.146 0.902 1.000 0.909 CB 1.381 12 residues pruned to eliminate duplicates Z: 45 31.135 1.995 0.690 0.573 0.955 0.636 CB 1.358 45 residues pruned to eliminate duplicates Z: 11 18.261 2.105 0.552 0.814 0.900 0.800 CA 1.495 11 residues pruned to eliminate duplicates Z: 11 12.083 1.797 0.170 0.895 0.900 0.600 CB 1.447 11 residues pruned to eliminate duplicates Z: 60 39.640 2.060 0.717 0.530 0.949 0.729 CB 1.493 60 residues pruned to eliminate duplicates Z: 18 21.532 2.061 0.591 0.554 0.941 0.765 CA 1.605 18 residues pruned to eliminate duplicates Z: 26 15.085 2.048 0.470 0.471 0.880 0.680 CB 1.173 26 residues pruned to eliminate duplicates Z: 24 13.539 1.787 0.173 0.627 0.913 0.609 CB 1.309 24 residues pruned to eliminate duplicates Z: 21 16.404 1.851 0.534 0.595 0.950 0.650 CB 1.242 21 residues pruned to eliminate duplicates Z: 36 16.844 1.918 0.424 0.412 0.886 0.600 CB 1.291 36 residues pruned to eliminate duplicates Z: 29 19.289 2.087 0.524 0.460 0.929 0.643 CB 1.285 29 residues pruned to eliminate duplicates Z: 9 11.030 1.845 0.672 0.641 0.875 0.750 CA 1.267 9 residues pruned to eliminate duplicates Z: 6 6.642 1.449 0.486 0.782 1.000 0.800 CB 1.076 6 residues pruned to eliminate duplicates Z: 57 43.514 2.081 0.766 0.534 0.964 0.696 CB 1.587 57 residues pruned to eliminate duplicates Z: 22 14.123 1.864 0.254 0.617 1.000 0.762 CB 1.181 22 residues pruned to eliminate duplicates Z: 6 6.466 1.756 0.311 0.785 0.800 0.800 CB 1.222 Z: 60 32.877 2.044 0.588 0.469 0.915 0.593 CB 1.487 60 residues pruned to eliminate duplicates Z: 63 33.763 1.973 0.599 0.535 0.952 0.661 CB 1.379 63 residues pruned to eliminate duplicates Z: 35 25.462 2.053 0.630 0.552 0.912 0.647 CB 1.360 35 residues pruned to eliminate duplicates Z: 8 10.846 1.762 0.432 0.666 1.000 0.714 CB 1.393 8 residues pruned to eliminate duplicates Z: 14 11.589 1.860 0.565 0.363 0.923 0.615 CB 1.386 14 residues pruned to eliminate duplicates Z: 11 14.656 1.844 0.298 0.924 1.000 0.700 CB 1.360 11 residues pruned to eliminate duplicates Z: 8 14.424 1.856 0.544 0.821 1.000 0.714 N 1.440 7 residues pruned to eliminate duplicates Z: 46 36.727 2.062 0.652 0.563 0.978 0.644 CA 1.547 46 residues pruned to eliminate duplicates Z: 6 9.140 1.905 0.324 0.818 1.000 0.800 CB 1.229 6 residues pruned to eliminate duplicates Z: 46 30.268 1.996 0.696 0.547 0.911 0.533 CB 1.398 46 residues pruned to eliminate duplicates Z: 11 19.847 1.986 0.592 0.902 1.000 0.900 CA 1.416 11 residues pruned to eliminate duplicates Z: 46 33.196 2.043 0.720 0.559 0.911 0.622 CA 1.461 46 residues pruned to eliminate duplicates Z: 21 16.766 1.942 0.210 0.642 1.000 0.850 CB 1.397 21 residues pruned to eliminate duplicates Z: 7 2.982 1.729 0.450 0.201 0.667 0.333 N 1.040 Z: 67 38.529 2.031 0.634 0.524 0.970 0.712 CB 1.440 67 residues pruned to eliminate duplicates Z: 11 19.025 1.984 0.480 0.892 1.000 0.600 CA 1.472 11 residues pruned to eliminate duplicates Z: 12 22.637 1.907 0.848 0.915 1.000 0.636 CA 1.369 12 residues pruned to eliminate duplicates Z: 6 5.084 1.727 0.003 0.679 1.000 0.800 CB 1.113 Z: 22 15.065 1.867 0.425 0.497 0.905 0.714 CA 1.370 22 residues pruned to eliminate duplicates Z: 14 12.809 1.933 0.416 0.553 0.923 0.615 CB 1.336 14 residues pruned to eliminate duplicates Z: 12 20.679 1.897 0.893 0.926 0.909 0.727 CA 1.340 12 residues pruned to eliminate duplicates Z: 46 41.593 2.096 0.768 0.605 0.978 0.778 CA 1.549 46 residues pruned to eliminate duplicates Z: 10 14.914 1.976 0.412 0.887 1.000 0.667 CB 1.284 10 residues pruned to eliminate duplicates Z: 20 21.041 2.037 0.783 0.422 0.947 0.579 CB 1.521 20 residues pruned to eliminate duplicates Z: 69 39.276 2.008 0.571 0.570 0.971 0.618 CB 1.455 68 residues pruned to eliminate duplicates Z: 46 34.734 2.049 0.617 0.580 0.956 0.622 CB 1.514 46 residues pruned to eliminate duplicates Z: 10 6.673 1.791 0.122 0.470 1.000 0.778 CB 1.141 6 residues pruned to eliminate duplicates Z: 10 4.881 1.775 0.327 0.387 0.667 0.556 CB 1.167 10 residues pruned to eliminate duplicates Z: 9 2.627 1.384 0.214 0.372 0.750 0.500 CB 0.845 9 residues pruned to eliminate duplicates Z: 27 24.378 2.079 0.683 0.463 0.923 0.538 CB 1.538 27 residues pruned to eliminate duplicates Z: 32 25.160 1.983 0.804 0.449 0.935 0.645 CB 1.422 32 residues pruned to eliminate duplicates Z: 8 9.088 1.704 0.757 0.699 0.857 0.857 CA 1.116 Z: 6 9.605 1.816 0.306 0.830 1.000 1.000 CA 1.362 Z: 7 6.172 1.318 0.758 0.602 1.000 0.833 O 0.987 7 residues pruned to eliminate duplicates Z: 12 11.137 1.728 0.421 0.875 1.000 0.727 CB 0.995 13 residues pruned to eliminate duplicates Z: 13 9.720 1.750 0.400 0.477 0.917 0.750 CA 1.279 15 residues pruned to eliminate duplicates Z: 7 6.165 1.457 0.516 0.824 1.000 0.833 CB 0.861 7 residues pruned to eliminate duplicates Z: 6 12.110 1.909 0.686 0.704 1.000 0.800 CB 1.398 Z: 9 13.637 2.085 0.285 0.897 1.000 1.000 CA 1.288 9 residues pruned to eliminate duplicates Z: 16 10.102 1.734 0.466 0.467 0.800 0.467 CA 1.327 16 residues pruned to eliminate duplicates Z: 6 2.837 1.706 0.164 0.282 1.000 0.800 CB 0.817 4 residues pruned to eliminate duplicates Z: 8 5.395 1.586 0.076 0.571 0.857 0.714 N 1.302 Z: 6 4.749 1.631 0.358 0.555 1.000 0.600 CA 0.908 5 residues pruned to eliminate duplicates Z: 47 36.601 2.037 0.782 0.578 0.935 0.674 CA 1.475 47 residues pruned to eliminate duplicates Z: 6 3.225 1.218 0.620 0.688 1.000 0.600 CB 0.615 6 residues pruned to eliminate duplicates Z: 25 20.209 1.892 0.729 0.476 0.917 0.750 CB 1.410 25 residues pruned to eliminate duplicates Z: 12 12.097 1.800 0.804 0.580 1.000 0.818 CB 1.040 10 residues pruned to eliminate duplicates Z: 29 22.136 2.005 0.763 0.400 0.964 0.643 CB 1.364 29 residues pruned to eliminate duplicates Z: 6 6.342 1.626 0.550 0.674 0.800 0.400 CA 1.198 6 residues pruned to eliminate duplicates Z: 9 3.592 1.399 -0.131 0.663 0.875 0.750 N 1.026 9 residues pruned to eliminate duplicates Z: 26 16.006 1.856 0.332 0.511 0.960 0.640 CB 1.334 17 residues pruned to eliminate duplicates Z: 6 3.394 1.630 0.000 0.644 0.800 0.600 CB 1.017 6 residues pruned to eliminate duplicates Z: 8 6.861 1.926 -0.162 0.881 1.000 1.000 CA 1.164 8 residues pruned to eliminate duplicates Z: 13 11.092 1.763 0.367 0.580 1.000 0.667 CB 1.230 13 residues pruned to eliminate duplicates Z: 11 6.765 1.696 0.335 0.379 0.800 0.400 CB 1.344 8 residues pruned to eliminate duplicates Z: 48 30.636 1.985 0.625 0.539 0.936 0.787 CB 1.423 48 residues pruned to eliminate duplicates Z: 12 11.360 1.773 0.675 0.476 0.818 0.545 CA 1.445 12 residues pruned to eliminate duplicates Z: 9 2.675 1.481 -0.017 0.306 0.875 0.375 CA 0.921 9 residues pruned to eliminate duplicates Z: 34 28.950 2.012 0.727 0.542 0.970 0.576 CB 1.435 34 residues pruned to eliminate duplicates Z: 48 34.902 2.068 0.643 0.563 0.936 0.702 CA 1.506 48 residues pruned to eliminate duplicates Z: 6 5.148 1.578 0.647 0.476 0.800 0.800 N 1.134 6 residues pruned to eliminate duplicates Z: 30 26.117 2.068 0.678 0.511 0.931 0.655 CB 1.486 30 residues pruned to eliminate duplicates Z: 29 22.496 1.900 0.604 0.543 1.000 0.786 CB 1.338 27 residues pruned to eliminate duplicates Z: 37 31.022 2.073 0.569 0.605 0.972 0.667 CA 1.478 37 residues pruned to eliminate duplicates Z: 56 29.579 1.956 0.700 0.547 0.855 0.618 CB 1.340 57 residues pruned to eliminate duplicates Z: 16 11.996 1.868 0.556 0.417 0.800 0.600 CB 1.453 16 residues pruned to eliminate duplicates Z: 7 8.036 1.514 0.518 0.844 1.000 0.667 CB 1.062 7 residues pruned to eliminate duplicates Z: 8 4.586 1.887 0.420 0.312 0.571 0.571 CA 1.394 8 residues pruned to eliminate duplicates Z: 24 20.399 2.039 0.448 0.575 0.870 0.826 CB 1.541 24 residues pruned to eliminate duplicates Z: 34 19.124 1.918 0.688 0.486 0.939 0.697 CB 1.110 28 residues pruned to eliminate duplicates Z: 10 10.290 1.872 0.408 0.830 0.889 0.444 CB 1.101 10 residues pruned to eliminate duplicates Z: 8 5.588 1.776 0.084 0.417 1.000 0.714 CB 1.196 8 residues pruned to eliminate duplicates Z: 6 2.734 1.339 0.505 0.382 0.800 0.800 CB 0.860 Z: 8 5.021 1.476 0.306 0.589 0.857 0.571 CB 1.055 Z: 18 16.251 1.968 0.477 0.573 0.882 0.765 CA 1.432 18 residues pruned to eliminate duplicates Z: 8 4.889 1.578 0.544 0.352 0.714 0.571 N 1.247 4 residues pruned to eliminate duplicates Z: 7 15.036 1.870 0.824 0.832 1.000 1.000 CB 1.351 7 residues pruned to eliminate duplicates Z: 30 19.288 1.980 0.623 0.452 0.862 0.586 CB 1.358 30 residues pruned to eliminate duplicates Z: 11 21.600 2.090 0.670 0.694 1.000 0.900 CA 1.639 11 residues pruned to eliminate duplicates Z: 36 32.167 1.954 0.736 0.597 0.971 0.829 CB 1.504 36 residues pruned to eliminate duplicates Z: 10 19.548 2.026 0.623 0.882 1.000 0.778 CA 1.434 10 residues pruned to eliminate duplicates Z: 18 15.127 1.979 0.416 0.485 0.941 0.765 CB 1.413 18 residues pruned to eliminate duplicates Z: 6 4.890 1.372 0.153 0.831 1.000 0.600 CB 1.039 6 residues pruned to eliminate duplicates Z: 18 14.123 1.900 0.637 0.352 0.941 0.529 CA 1.373 18 residues pruned to eliminate duplicates Z: 11 13.976 1.747 0.398 0.881 1.000 0.800 CB 1.310 11 residues pruned to eliminate duplicates Z: 12 15.506 1.725 0.519 0.902 1.000 0.818 CB 1.273 12 residues pruned to eliminate duplicates Z: 36 26.009 2.025 0.677 0.496 0.943 0.686 CB 1.379 36 residues pruned to eliminate duplicates Z: 8 8.255 1.879 0.939 0.596 0.857 0.857 CB 0.912 10 residues pruned to eliminate duplicates Z: 33 29.871 1.985 0.793 0.508 1.000 0.719 CB 1.472 33 residues pruned to eliminate duplicates Z: 6 4.450 1.380 0.707 0.496 0.800 0.800 CA 1.061 Z: 11 11.668 1.665 0.681 0.773 1.000 0.700 CB 1.036 11 residues pruned to eliminate duplicates Z: 47 30.725 2.052 0.713 0.553 0.913 0.543 CB 1.341 47 residues pruned to eliminate duplicates Z: 7 6.211 1.532 0.579 0.511 1.000 0.667 CA 1.037 7 residues pruned to eliminate duplicates Z: 9 15.181 2.117 0.345 0.918 1.000 1.000 CA 1.330 9 residues pruned to eliminate duplicates Z: 46 36.644 2.059 0.726 0.593 0.933 0.733 CA 1.506 46 residues pruned to eliminate duplicates Z: 9 13.916 1.867 0.661 0.657 1.000 0.750 CB 1.372 9 residues pruned to eliminate duplicates Z: 9 11.396 1.859 0.493 0.591 1.000 0.625 CB 1.331 10 residues pruned to eliminate duplicates Z: 9 11.506 2.115 0.004 0.852 1.000 0.750 CA 1.417 9 residues pruned to eliminate duplicates Z: 11 4.422 1.586 0.258 0.359 0.900 0.400 CB 0.906 11 residues pruned to eliminate duplicates Z: 8 14.083 2.041 0.352 0.873 1.000 0.857 CA 1.405 8 residues pruned to eliminate duplicates Z: 6 3.287 1.578 0.191 0.488 0.800 0.600 CA 0.990 6 residues pruned to eliminate duplicates Z: 17 16.910 2.007 0.592 0.358 0.938 0.562 CB 1.645 17 residues pruned to eliminate duplicates Z: 62 46.731 2.039 0.800 0.559 1.000 0.656 CA 1.539 40 residues pruned to eliminate duplicates Z: 9 18.267 2.172 0.427 0.863 1.000 1.000 CA 1.529 9 residues pruned to eliminate duplicates Z: 11 16.531 1.891 0.645 0.641 1.000 0.700 CB 1.473 11 residues pruned to eliminate duplicates Z: 10 16.938 1.986 0.598 0.897 1.000 0.667 CA 1.274 10 residues pruned to eliminate duplicates Z: 9 7.028 1.644 1.119 0.591 0.750 0.750 CA 0.872 9 residues pruned to eliminate duplicates Z: 8 5.784 1.768 -0.343 0.886 1.000 0.857 O 1.358 8 residues pruned to eliminate duplicates Z: 9 10.856 2.008 0.094 0.923 1.000 1.000 CA 1.229 9 residues pruned to eliminate duplicates Z: 6 13.091 1.738 0.836 0.869 1.000 0.800 CA 1.340 6 residues pruned to eliminate duplicates Z: 6 2.315 1.618 0.144 0.459 0.800 0.400 N 0.728 6 residues pruned to eliminate duplicates Z: 7 5.886 1.608 0.698 0.472 1.000 0.500 CB 0.906 7 residues pruned to eliminate duplicates Z: 7 4.939 1.510 1.042 0.695 0.833 0.833 CB 0.657 Z: 9 13.987 1.899 0.284 0.871 1.000 0.625 CB 1.480 9 residues pruned to eliminate duplicates Z: 47 24.837 1.946 0.614 0.533 0.913 0.587 CB 1.237 47 residues pruned to eliminate duplicates Z: 7 9.958 1.616 0.738 0.860 1.000 1.000 N 1.064 Z: 8 3.226 1.419 0.187 0.335 0.857 0.714 N 1.011 Z: 6 6.238 1.847 -0.065 0.772 1.000 0.800 CB 1.269 Using tripeptides from previous cycle as seeds Z: 11 9.783 1.789 0.061 0.830 0.900 0.800 CB 1.362 11 residues pruned to eliminate duplicates Z: 21 16.194 1.946 0.232 0.657 0.950 0.650 CB 1.374 22 residues pruned to eliminate duplicates Z: 11 12.691 1.805 0.283 0.833 0.900 0.600 CB 1.445 11 residues pruned to eliminate duplicates Z: 37 24.424 2.000 0.452 0.580 0.917 0.583 CB 1.416 37 residues pruned to eliminate duplicates Z: 11 15.938 1.776 0.461 0.910 1.000 0.600 CB 1.377 10 residues pruned to eliminate duplicates Z: 12 12.390 1.754 0.315 0.860 1.000 0.727 CB 1.192 12 residues pruned to eliminate duplicates Z: 12 12.443 1.678 0.330 0.827 1.000 0.727 CB 1.267 12 residues pruned to eliminate duplicates Z: 18 9.590 1.794 0.163 0.582 0.941 0.647 CB 1.094 18 residues pruned to eliminate duplicates Z: 70 39.522 2.019 0.546 0.561 0.971 0.696 CA 1.479 70 residues pruned to eliminate duplicates Z: 22 20.275 1.951 0.459 0.685 0.952 0.810 CB 1.377 22 residues pruned to eliminate duplicates Z: 13 11.882 1.800 0.181 0.707 1.000 0.667 CB 1.338 13 residues pruned to eliminate duplicates Z: 21 18.315 1.987 0.407 0.627 0.900 0.750 CB 1.444 21 residues pruned to eliminate duplicates Z: 22 19.932 1.861 0.563 0.663 1.000 0.714 CB 1.285 22 residues pruned to eliminate duplicates Z: 22 19.015 1.925 0.428 0.622 1.000 0.667 CB 1.346 22 residues pruned to eliminate duplicates Z: 68 41.831 2.053 0.597 0.572 0.955 0.746 CA 1.522 68 residues pruned to eliminate duplicates Z: 20 16.502 1.922 0.596 0.621 0.895 0.526 CB 1.230 20 residues pruned to eliminate duplicates Z: 21 18.814 1.932 0.512 0.592 1.000 0.600 CB 1.319 21 residues pruned to eliminate duplicates Z: 6 3.637 1.530 0.499 0.648 0.600 0.400 CB 1.029 6 residues pruned to eliminate duplicates Z: 16 13.657 1.973 0.567 0.461 0.867 0.800 CA 1.370 16 residues pruned to eliminate duplicates Z: 46 37.985 2.104 0.706 0.581 0.956 0.711 CA 1.528 47 residues pruned to eliminate duplicates Z: 6 3.604 1.576 0.360 0.363 0.800 0.200 N 1.089 6 residues pruned to eliminate duplicates Z: 17 17.443 2.104 0.517 0.488 0.938 0.688 CA 1.474 17 residues pruned to eliminate duplicates Z: 19 14.357 2.046 0.340 0.496 0.889 0.556 CA 1.394 19 residues pruned to eliminate duplicates Z: 48 37.064 2.087 0.687 0.587 0.936 0.723 CA 1.508 48 residues pruned to eliminate duplicates Z: 47 35.410 2.074 0.661 0.560 0.957 0.696 CA 1.495 47 residues pruned to eliminate duplicates Z: 49 35.560 2.041 0.684 0.562 0.958 0.729 CA 1.467 49 residues pruned to eliminate duplicates Z: 31 32.644 2.080 0.759 0.613 0.967 0.700 CA 1.514 31 residues pruned to eliminate duplicates Z: 46 36.932 2.089 0.700 0.564 0.956 0.711 CA 1.524 46 residues pruned to eliminate duplicates Z: 32 32.781 2.109 0.740 0.620 0.968 0.742 CA 1.480 32 residues pruned to eliminate duplicates Z: 32 32.755 2.070 0.830 0.583 0.935 0.806 CA 1.533 32 residues pruned to eliminate duplicates Z: 46 36.622 2.090 0.732 0.571 0.933 0.711 CA 1.508 46 residues pruned to eliminate duplicates Z: 33 36.304 2.144 0.856 0.571 0.969 0.750 CA 1.554 33 residues pruned to eliminate duplicates Z: 45 42.037 2.127 0.802 0.596 0.977 0.727 CA 1.544 45 residues pruned to eliminate duplicates Z: 31 34.023 2.113 0.825 0.616 0.967 0.800 CA 1.493 31 residues pruned to eliminate duplicates Z: 30 33.229 2.140 0.736 0.643 0.931 0.793 CA 1.560 30 residues pruned to eliminate duplicates Z: 47 41.236 2.082 0.882 0.571 0.957 0.652 CA 1.514 47 residues pruned to eliminate duplicates Z: 39 33.548 2.104 0.700 0.576 0.947 0.737 CA 1.492 39 residues pruned to eliminate duplicates Z: 47 37.690 2.040 0.746 0.586 0.935 0.761 CB 1.536 47 residues pruned to eliminate duplicates Z: 44 37.431 2.120 0.800 0.550 0.930 0.767 CA 1.530 44 residues pruned to eliminate duplicates Z: 31 36.523 2.109 0.757 0.635 1.000 0.800 CA 1.586 31 residues pruned to eliminate duplicates Z: 44 41.604 2.125 0.837 0.587 0.953 0.698 CA 1.568 44 residues pruned to eliminate duplicates Z: 32 36.164 2.059 0.861 0.619 1.000 0.774 CA 1.514 32 residues pruned to eliminate duplicates Z: 41 31.806 2.074 0.739 0.560 0.900 0.725 CA 1.461 41 residues pruned to eliminate duplicates Z: 44 38.816 2.144 0.698 0.575 0.977 0.744 CA 1.549 44 residues pruned to eliminate duplicates Z: 32 32.386 2.088 0.746 0.575 0.968 0.710 CB 1.533 32 residues pruned to eliminate duplicates Z: 46 38.098 2.085 0.799 0.564 0.933 0.733 CA 1.524 46 residues pruned to eliminate duplicates Z: 32 27.906 2.078 0.635 0.514 0.968 0.710 CB 1.504 32 residues pruned to eliminate duplicates Z: 30 36.036 2.123 0.781 0.609 1.000 0.793 CB 1.595 30 residues pruned to eliminate duplicates Z: 47 34.930 2.064 0.632 0.552 0.935 0.761 CB 1.555 47 residues pruned to eliminate duplicates Z: 32 33.624 2.036 0.822 0.599 0.935 0.742 CA 1.584 32 residues pruned to eliminate duplicates Z: 48 40.767 2.102 0.759 0.583 0.979 0.787 CA 1.517 48 residues pruned to eliminate duplicates Z: 46 39.372 2.121 0.740 0.565 0.956 0.667 CA 1.563 46 residues pruned to eliminate duplicates Z: 48 35.443 2.063 0.695 0.570 0.915 0.681 CB 1.511 48 residues pruned to eliminate duplicates Z: 62 36.314 2.053 0.647 0.484 0.918 0.525 CB 1.521 62 residues pruned to eliminate duplicates Z: 57 34.677 2.019 0.645 0.530 0.929 0.661 CA 1.460 57 residues pruned to eliminate duplicates Z: 55 37.119 2.067 0.739 0.513 0.944 0.630 CA 1.470 55 residues pruned to eliminate duplicates Z: 25 26.710 2.124 0.658 0.527 0.958 0.625 CA 1.572 25 residues pruned to eliminate duplicates Z: 57 40.304 2.077 0.689 0.565 0.946 0.625 CB 1.523 57 residues pruned to eliminate duplicates Z: 24 25.171 2.110 0.686 0.542 0.913 0.652 CA 1.550 24 residues pruned to eliminate duplicates Z: 25 25.623 2.093 0.603 0.564 0.958 0.667 CB 1.529 25 residues pruned to eliminate duplicates Z: 25 23.852 2.064 0.594 0.538 0.917 0.708 CA 1.556 25 residues pruned to eliminate duplicates Z: 60 39.067 2.044 0.781 0.503 0.949 0.661 CA 1.468 60 residues pruned to eliminate duplicates Z: 24 31.223 2.181 0.753 0.586 1.000 0.696 CA 1.568 24 residues pruned to eliminate duplicates Z: 25 24.905 2.088 0.668 0.549 0.917 0.708 CB 1.518 25 residues pruned to eliminate duplicates Z: 111 48.015 2.073 0.616 0.504 0.918 0.618 CB 1.482 111 residues pruned to eliminate duplicates Z: 16 24.942 2.259 0.490 0.599 1.000 0.800 CA 1.740 16 residues pruned to eliminate duplicates Z: 23 31.031 2.175 0.808 0.607 1.000 0.682 CA 1.520 23 residues pruned to eliminate duplicates Z: 33 23.854 2.065 0.605 0.460 0.938 0.625 CB 1.414 33 residues pruned to eliminate duplicates Z: 29 27.965 2.025 0.773 0.487 0.964 0.536 CB 1.547 29 residues pruned to eliminate duplicates Z: 21 26.581 2.205 0.624 0.586 0.950 0.650 CA 1.608 21 residues pruned to eliminate duplicates Z: 24 29.041 2.153 0.782 0.561 0.957 0.739 CA 1.555 24 residues pruned to eliminate duplicates Z: 73 44.391 2.073 0.692 0.526 0.958 0.681 CB 1.517 73 residues pruned to eliminate duplicates Z: 18 20.424 2.136 0.560 0.536 0.882 0.647 CA 1.627 18 residues pruned to eliminate duplicates Z: 25 27.156 2.123 0.757 0.546 0.917 0.792 CA 1.550 25 residues pruned to eliminate duplicates Z: 92 49.154 2.078 0.673 0.549 0.956 0.692 CB 1.478 67 residues pruned to eliminate duplicates Z: 9 12.933 2.066 0.382 0.813 1.000 0.750 CA 1.220 9 residues pruned to eliminate duplicates Z: 25 26.798 2.098 0.846 0.553 0.875 0.750 CA 1.532 43 residues pruned to eliminate duplicates Z: 11 16.412 2.022 0.552 0.751 1.000 0.800 CA 1.322 11 residues pruned to eliminate duplicates Z: 92 51.758 2.057 0.745 0.552 0.967 0.725 CB 1.485 92 residues pruned to eliminate duplicates Z: 87 51.069 2.089 0.818 0.549 0.919 0.674 CB 1.505 55 residues pruned to eliminate duplicates Z: 7 5.336 1.880 0.169 0.718 0.667 0.333 CB 1.221 Z: 6 8.513 1.901 0.182 0.827 1.000 0.600 CB 1.276 Z: 6 10.871 1.907 0.493 0.843 1.000 0.800 CB 1.272 6 residues pruned to eliminate duplicates Z: 7 6.791 1.855 0.382 0.741 0.833 0.333 CB 1.046 7 residues pruned to eliminate duplicates Z: 9 7.496 2.045 0.408 0.502 0.750 0.375 CB 1.225 9 residues pruned to eliminate duplicates Z: 89 47.966 2.081 0.750 0.518 0.932 0.636 CB 1.480 89 residues pruned to eliminate duplicates Z: 90 48.214 2.079 0.743 0.521 0.921 0.652 CB 1.499 90 residues pruned to eliminate duplicates Z: 34 29.370 2.075 0.683 0.580 0.939 0.576 CB 1.442 34 residues pruned to eliminate duplicates Z: 9 8.067 2.013 0.633 0.510 0.750 0.375 CB 1.145 9 residues pruned to eliminate duplicates Z: 61 38.921 2.049 0.665 0.524 0.983 0.717 CB 1.462 61 residues pruned to eliminate duplicates Z: 25 26.029 2.092 0.922 0.459 0.917 0.667 CB 1.504 25 residues pruned to eliminate duplicates Z: 22 24.737 2.168 0.901 0.434 0.857 0.571 CA 1.637 22 residues pruned to eliminate duplicates Z: 60 43.401 2.087 0.739 0.545 0.949 0.678 CB 1.569 73 residues pruned to eliminate duplicates Z: 6 7.838 2.111 0.641 0.460 0.800 0.600 CA 1.318 6 residues pruned to eliminate duplicates Z: 31 28.171 2.023 0.726 0.464 1.000 0.633 CB 1.528 31 residues pruned to eliminate duplicates Z: 61 38.911 2.040 0.697 0.484 0.983 0.667 CB 1.499 61 residues pruned to eliminate duplicates Z: 23 27.114 2.141 0.878 0.420 0.955 0.545 CA 1.636 23 residues pruned to eliminate duplicates Z: 33 23.251 1.954 0.686 0.388 0.969 0.531 CB 1.451 33 residues pruned to eliminate duplicates Z: 31 27.307 2.024 0.829 0.469 0.967 0.733 CB 1.438 31 residues pruned to eliminate duplicates Z: 33 25.722 1.977 0.743 0.452 0.969 0.625 CB 1.431 33 residues pruned to eliminate duplicates Z: 61 38.719 2.049 0.695 0.519 0.933 0.667 CB 1.514 61 residues pruned to eliminate duplicates Z: 30 26.177 2.074 0.703 0.423 1.000 0.586 CB 1.490 30 residues pruned to eliminate duplicates Z: 28 22.438 2.048 0.775 0.419 0.963 0.630 CB 1.342 28 residues pruned to eliminate duplicates Z: 63 40.146 2.023 0.644 0.571 0.968 0.694 CB 1.479 63 residues pruned to eliminate duplicates Z: 28 24.813 2.091 0.601 0.443 1.000 0.630 CB 1.512 28 residues pruned to eliminate duplicates Z: 31 27.218 2.037 0.625 0.477 1.000 0.600 CB 1.537 31 residues pruned to eliminate duplicates Z: 31 23.445 2.023 0.553 0.429 1.000 0.533 CB 1.467 31 residues pruned to eliminate duplicates Z: 39 27.382 2.004 0.618 0.498 0.974 0.605 CB 1.409 39 residues pruned to eliminate duplicates Z: 27 27.330 1.976 0.850 0.503 0.962 0.654 CB 1.521 27 residues pruned to eliminate duplicates Z: 26 13.640 1.725 0.650 0.402 0.920 0.360 CB 1.156 26 residues pruned to eliminate duplicates Z: 96 52.818 2.054 0.729 0.530 0.968 0.600 CA 1.530 96 residues pruned to eliminate duplicates Z: 110 51.407 2.043 0.713 0.529 0.927 0.697 CB 1.475 94 residues pruned to eliminate duplicates Z: 6 3.596 1.283 0.702 0.419 0.800 0.600 N 1.001 6 residues pruned to eliminate duplicates Z: 9 7.020 1.697 0.552 0.472 1.000 0.625 CB 0.969 9 residues pruned to eliminate duplicates Z: 16 13.671 1.832 0.541 0.560 0.933 0.667 CB 1.264 17 residues pruned to eliminate duplicates Z: 6 3.506 1.432 0.531 0.868 1.000 0.800 CB 0.523 6 residues pruned to eliminate duplicates Z: 15 10.751 1.813 0.643 0.461 0.857 0.571 CB 1.172 15 residues pruned to eliminate duplicates Z: 19 12.014 1.816 0.750 0.533 0.889 0.667 CB 0.971 19 residues pruned to eliminate duplicates Z: 18 15.155 1.818 0.850 0.613 1.000 0.706 CB 0.982 18 residues pruned to eliminate duplicates Z: 19 11.504 1.810 0.848 0.492 0.944 0.556 CB 0.865 19 residues pruned to eliminate duplicates Z: 21 14.055 1.754 0.766 0.480 0.950 0.500 CB 1.090 20 residues pruned to eliminate duplicates Z: 6 3.137 1.447 0.701 0.353 0.800 0.600 CA 0.835 6 residues pruned to eliminate duplicates Z: 10 17.737 2.084 0.893 0.568 1.000 0.556 CB 1.404 17 residues pruned to eliminate duplicates Z: 6 3.918 1.686 0.526 0.397 0.800 0.600 CA 0.950 6 residues pruned to eliminate duplicates Z: 54 35.405 2.083 0.706 0.562 0.925 0.660 CB 1.393 54 residues pruned to eliminate duplicates Z: 28 20.854 2.086 0.605 0.473 0.926 0.630 CB 1.330 28 residues pruned to eliminate duplicates Z: 39 29.136 2.064 0.645 0.500 0.947 0.605 CB 1.469 40 residues pruned to eliminate duplicates Z: 6 5.990 1.317 1.310 0.439 1.000 0.800 CA 0.937 6 residues pruned to eliminate duplicates Z: 23 19.940 2.029 0.597 0.500 0.909 0.636 CB 1.444 23 residues pruned to eliminate duplicates Z: 44 35.815 2.095 0.798 0.564 0.930 0.628 CB 1.465 44 residues pruned to eliminate duplicates Z: 38 27.753 1.993 0.715 0.621 0.919 0.730 CB 1.296 38 residues pruned to eliminate duplicates Z: 26 25.671 2.140 0.883 0.553 0.960 0.640 CB 1.261 26 residues pruned to eliminate duplicates 6 1.826 1.370 0.186 0.287 1.000 0.600 CA 0.638 ? Z: 8 6.329 1.449 0.500 0.483 1.000 0.857 O 1.121 8 residues pruned to eliminate duplicates Z: 45 33.726 2.059 0.753 0.561 0.932 0.682 CB 1.426 45 residues pruned to eliminate duplicates Z: 44 34.270 2.069 0.866 0.571 0.907 0.698 CB 1.393 44 residues pruned to eliminate duplicates Z: 18 17.483 2.062 0.733 0.459 0.824 0.647 CB 1.502 18 residues pruned to eliminate duplicates Z: 10 13.380 2.122 0.565 0.576 0.778 0.556 CA 1.605 10 residues pruned to eliminate duplicates Z: 53 33.525 2.079 0.806 0.524 0.885 0.692 CB 1.366 53 residues pruned to eliminate duplicates Z: 44 32.485 2.069 0.631 0.562 0.953 0.581 CB 1.451 44 residues pruned to eliminate duplicates Z: 25 29.045 2.104 0.868 0.511 0.958 0.625 CA 1.558 25 residues pruned to eliminate duplicates Z: 55 36.013 2.074 0.718 0.561 0.926 0.667 CB 1.399 55 residues pruned to eliminate duplicates Z: 56 33.923 2.062 0.710 0.514 0.927 0.636 CB 1.380 56 residues pruned to eliminate duplicates Z: 33 24.777 1.978 0.708 0.544 0.938 0.562 CA 1.324 33 residues pruned to eliminate duplicates Z: 36 27.488 2.085 0.840 0.483 0.914 0.600 CB 1.348 36 residues pruned to eliminate duplicates Z: 53 34.636 2.037 0.695 0.557 0.962 0.635 CB 1.368 53 residues pruned to eliminate duplicates Z: 28 27.006 2.025 0.679 0.620 0.963 0.667 CB 1.417 28 residues pruned to eliminate duplicates Z: 46 29.249 2.024 0.714 0.540 0.889 0.600 CB 1.360 46 residues pruned to eliminate duplicates Z: 40 33.686 2.024 0.787 0.572 0.974 0.744 CB 1.429 40 residues pruned to eliminate duplicates Z: 54 36.494 2.096 0.823 0.584 0.925 0.642 CB 1.309 54 residues pruned to eliminate duplicates Z: 54 37.310 2.083 0.768 0.530 0.962 0.642 CB 1.404 54 residues pruned to eliminate duplicates Z: 45 34.171 2.069 0.813 0.568 0.955 0.636 CB 1.347 45 residues pruned to eliminate duplicates Z: 31 26.572 2.010 0.775 0.606 0.933 0.667 CB 1.318 31 residues pruned to eliminate duplicates Z: 52 32.129 1.949 0.814 0.543 0.902 0.569 CB 1.353 52 residues pruned to eliminate duplicates Z: 51 30.675 1.986 0.765 0.525 0.900 0.600 CB 1.342 51 residues pruned to eliminate duplicates Z: 46 34.004 2.046 0.827 0.554 0.933 0.556 CB 1.379 46 residues pruned to eliminate duplicates Z: 54 35.080 2.071 0.808 0.517 0.906 0.604 CB 1.398 54 residues pruned to eliminate duplicates Z: 54 42.098 2.124 0.813 0.571 0.962 0.679 CB 1.458 54 residues pruned to eliminate duplicates Z: 6 4.851 1.513 0.998 0.397 1.000 0.600 CA 0.800 6 residues pruned to eliminate duplicates Z: 44 40.770 2.074 1.016 0.561 0.953 0.674 CB 1.469 44 residues pruned to eliminate duplicates Z: 33 26.498 1.997 0.823 0.556 0.875 0.406 CB 1.392 33 residues pruned to eliminate duplicates Z: 8 5.945 1.722 0.435 0.425 0.714 0.571 CB 1.376 8 residues pruned to eliminate duplicates Z: 10 9.631 1.689 0.740 0.453 0.889 0.667 CB 1.289 10 residues pruned to eliminate duplicates Z: 8 8.721 1.796 0.859 0.478 0.714 0.429 CB 1.413 8 residues pruned to eliminate duplicates Z: 24 22.064 1.946 0.646 0.573 1.000 0.739 CA 1.338 24 residues pruned to eliminate duplicates Z: 52 33.123 1.985 0.618 0.566 0.980 0.627 CB 1.382 52 residues pruned to eliminate duplicates Z: 23 23.230 1.969 0.610 0.573 0.955 0.682 CB 1.525 23 residues pruned to eliminate duplicates Z: 68 38.613 2.037 0.690 0.557 0.910 0.627 CB 1.424 68 residues pruned to eliminate duplicates Z: 24 20.154 2.035 0.404 0.568 0.913 0.696 CA 1.508 24 residues pruned to eliminate duplicates Z: 69 36.605 2.004 0.690 0.523 0.912 0.662 CB 1.404 69 residues pruned to eliminate duplicates Z: 23 22.478 2.064 0.556 0.591 0.864 0.682 CA 1.584 23 residues pruned to eliminate duplicates Z: 30 22.630 1.886 0.726 0.497 0.897 0.690 CB 1.445 30 residues pruned to eliminate duplicates Z: 24 22.885 2.005 0.544 0.569 0.957 0.826 CB 1.508 24 residues pruned to eliminate duplicates Z: 25 19.834 2.007 0.387 0.551 0.917 0.708 CA 1.510 25 residues pruned to eliminate duplicates Z: 21 15.866 1.925 0.474 0.516 0.950 0.700 CA 1.296 21 residues pruned to eliminate duplicates Z: 26 22.579 1.958 0.745 0.555 0.880 0.760 CA 1.423 26 residues pruned to eliminate duplicates Z: 24 23.665 2.012 0.643 0.587 0.913 0.783 CB 1.503 24 residues pruned to eliminate duplicates Z: 24 24.590 2.027 0.556 0.562 1.000 0.826 CA 1.531 24 residues pruned to eliminate duplicates Z: 25 21.785 1.961 0.544 0.548 0.958 0.667 CB 1.462 25 residues pruned to eliminate duplicates Z: 24 21.093 1.995 0.507 0.588 0.957 0.826 CA 1.406 24 residues pruned to eliminate duplicates Z: 30 25.629 1.988 0.542 0.589 0.931 0.724 CB 1.531 30 residues pruned to eliminate duplicates Z: 54 30.975 1.985 0.555 0.539 0.962 0.774 CB 1.379 54 residues pruned to eliminate duplicates Z: 26 19.626 1.940 0.503 0.540 0.920 0.800 CB 1.407 26 residues pruned to eliminate duplicates Z: 44 27.657 1.988 0.518 0.555 0.930 0.744 CB 1.424 44 residues pruned to eliminate duplicates Z: 54 31.626 1.973 0.636 0.537 0.925 0.755 CB 1.405 54 residues pruned to eliminate duplicates Z: 54 30.527 1.962 0.633 0.520 0.906 0.679 CB 1.416 54 residues pruned to eliminate duplicates Z: 53 29.907 1.983 0.598 0.512 0.942 0.673 CB 1.373 53 residues pruned to eliminate duplicates Z: 48 27.643 1.980 0.567 0.501 0.915 0.617 CB 1.418 48 residues pruned to eliminate duplicates Z: 45 32.571 2.045 0.631 0.569 0.932 0.773 CB 1.479 45 residues pruned to eliminate duplicates Z: 77 39.678 2.002 0.783 0.539 0.882 0.684 CB 1.392 77 residues pruned to eliminate duplicates Z: 47 30.820 1.999 0.628 0.557 0.935 0.717 CB 1.413 47 residues pruned to eliminate duplicates Z: 30 22.979 1.972 0.683 0.494 0.966 0.655 CB 1.340 30 residues pruned to eliminate duplicates Z: 93 40.888 2.014 0.654 0.510 0.924 0.663 CB 1.370 93 residues pruned to eliminate duplicates Z: 30 20.517 1.967 0.718 0.451 0.897 0.621 CB 1.322 30 residues pruned to eliminate duplicates Z: 16 21.223 2.097 0.793 0.538 0.933 0.800 CB 1.504 16 residues pruned to eliminate duplicates Z: 37 22.739 1.953 0.668 0.447 0.917 0.556 CB 1.339 36 residues pruned to eliminate duplicates Z: 7 5.483 1.855 0.505 0.366 0.667 0.333 CA 1.387 7 residues pruned to eliminate duplicates Z: 30 23.974 1.969 0.757 0.481 0.931 0.586 CB 1.408 30 residues pruned to eliminate duplicates Z: 39 26.709 1.946 0.755 0.497 0.947 0.632 CB 1.343 40 residues pruned to eliminate duplicates Z: 6 5.620 1.686 0.572 0.346 1.000 0.600 CA 1.121 6 residues pruned to eliminate duplicates Z: 53 30.997 1.983 0.641 0.499 0.942 0.615 CB 1.403 53 residues pruned to eliminate duplicates Z: 53 31.802 1.986 0.699 0.508 0.904 0.654 CB 1.434 53 residues pruned to eliminate duplicates Z: 29 25.775 1.980 0.949 0.487 0.964 0.464 CB 1.326 29 residues pruned to eliminate duplicates Z: 40 20.718 1.853 0.682 0.459 0.923 0.667 CB 1.202 40 residues pruned to eliminate duplicates Z: 25 15.555 1.894 0.536 0.443 0.917 0.500 CB 1.263 25 residues pruned to eliminate duplicates Z: 63 27.698 1.943 0.494 0.471 0.903 0.613 CB 1.381 63 residues pruned to eliminate duplicates Z: 30 17.480 1.892 0.452 0.497 0.966 0.586 CB 1.227 30 residues pruned to eliminate duplicates Z: 49 29.079 1.972 0.593 0.531 0.958 0.646 CB 1.352 49 residues pruned to eliminate duplicates Z: 92 37.022 1.946 0.601 0.511 0.912 0.593 CB 1.350 92 residues pruned to eliminate duplicates Z: 11 6.240 1.425 0.510 0.382 0.900 0.600 CB 1.155 11 residues pruned to eliminate duplicates Z: 37 22.166 1.933 0.685 0.442 0.889 0.611 CB 1.355 37 residues pruned to eliminate duplicates Z: 10 8.115 1.757 0.427 0.530 0.889 0.667 CB 1.179 10 residues pruned to eliminate duplicates Z: 7 7.980 1.670 0.735 0.421 1.000 0.333 CA 1.222 6 residues pruned to eliminate duplicates Z: 6 4.635 1.543 0.558 0.470 0.800 0.600 O 1.111 6 residues pruned to eliminate duplicates Z: 10 9.016 1.795 0.346 0.504 1.000 0.444 CB 1.239 10 residues pruned to eliminate duplicates Z: 9 12.407 1.864 0.619 0.620 1.000 0.875 CB 1.298 9 residues pruned to eliminate duplicates 228 residues left after pruning, divided into chains as follows: A: 16 B: 94 C: 118 CC for partial structure against native data = 41.98 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.399, Connect. = 0.693 for dens.mod. cycle 1 = 0.300, Contrast = 0.452, Connect. = 0.719 for dens.mod. cycle 2 = 0.300, Contrast = 0.539, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.545, Connect. = 0.752 for dens.mod. cycle 4 = 0.300, Contrast = 0.554, Connect. = 0.755 for dens.mod. cycle 5 = 0.300, Contrast = 0.558, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.563, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.565, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.568, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1196 peaks > 0.5 sigma used to seed fragment search Space for about 311 unique residues taking solvent into account 299 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 19.487 2.151 0.684 0.502 0.933 0.667 CB 1.486 B: 54 31.334 2.064 0.751 0.491 0.849 0.660 CB 1.415 16 residues pruned to eliminate duplicates C: 64 46.055 2.049 0.708 0.554 0.984 0.730 CB 1.598 D: 54 42.015 2.147 0.758 0.577 0.981 0.604 CB 1.447 54 residues pruned to eliminate duplicates E: 23 31.888 2.156 1.004 0.486 0.955 0.682 CB 1.672 23 residues pruned to eliminate duplicates F: 62 42.789 2.047 0.668 0.551 0.967 0.672 CA 1.578 62 residues pruned to eliminate duplicates G: 52 34.374 2.055 0.668 0.567 0.922 0.588 CB 1.428 28 residues pruned to eliminate duplicates H: 12 16.134 1.929 0.469 0.891 1.000 0.727 CA 1.234 12 residues pruned to eliminate duplicates I: 95 53.537 2.062 0.680 0.567 0.979 0.691 CB 1.526 63 residues pruned to eliminate duplicates J: 35 23.940 2.102 0.643 0.446 0.971 0.529 CB 1.296 33 residues pruned to eliminate duplicates K: 30 32.471 2.081 0.734 0.594 1.000 0.621 CB 1.527 30 residues pruned to eliminate duplicates L: 46 30.138 2.054 0.620 0.521 0.933 0.622 CB 1.417 46 residues pruned to eliminate duplicates M: 10 20.469 2.032 0.637 0.907 1.000 0.889 CA 1.458 10 residues pruned to eliminate duplicates N: 9 21.888 2.091 0.681 0.897 1.000 0.625 CB 1.576 9 residues pruned to eliminate duplicates O: 11 18.735 1.961 0.720 0.865 1.000 0.900 CA 1.287 11 residues pruned to eliminate duplicates P: 10 15.171 2.006 0.316 0.893 1.000 1.000 CA 1.376 10 residues pruned to eliminate duplicates Q: 10 17.722 2.042 0.332 0.901 1.000 0.778 CB 1.550 10 residues pruned to eliminate duplicates R: 8 11.671 2.075 0.940 0.594 1.000 0.857 CA 1.002 8 residues pruned to eliminate duplicates S: 10 16.193 2.103 0.457 0.863 1.000 0.556 CA 1.292 10 residues pruned to eliminate duplicates T: 9 15.002 2.141 0.338 0.862 1.000 0.625 CA 1.360 9 residues pruned to eliminate duplicates U: 11 14.033 1.981 0.191 0.921 1.000 1.000 CA 1.324 11 residues pruned to eliminate duplicates V: 45 34.779 2.070 0.730 0.539 0.932 0.659 CB 1.513 23 residues pruned to eliminate duplicates W: 25 19.610 2.044 0.341 0.560 0.917 0.750 CB 1.503 25 residues pruned to eliminate duplicates X: 31 33.873 2.063 0.791 0.619 0.967 0.733 CA 1.547 31 residues pruned to eliminate duplicates Y: 92 44.588 2.041 0.729 0.512 0.901 0.582 CB 1.453 92 residues pruned to eliminate duplicates Z: 28 25.171 2.074 0.670 0.512 0.963 0.556 CB 1.436 28 residues pruned to eliminate duplicates Z: 18 18.138 2.037 0.592 0.500 0.941 0.706 CB 1.441 15 residues pruned to eliminate duplicates Z: 47 37.172 2.088 0.711 0.557 0.957 0.739 CA 1.518 49 residues pruned to eliminate duplicates Z: 17 23.263 2.155 0.872 0.450 0.875 0.562 CB 1.734 17 residues pruned to eliminate duplicates Z: 33 29.170 2.041 0.714 0.543 0.938 0.625 CB 1.507 33 residues pruned to eliminate duplicates Z: 33 30.739 2.067 0.674 0.596 0.938 0.656 CA 1.528 33 residues pruned to eliminate duplicates Z: 27 30.655 2.048 0.850 0.519 0.962 0.692 CB 1.618 27 residues pruned to eliminate duplicates Z: 30 31.898 2.089 0.806 0.516 1.000 0.724 CB 1.545 30 residues pruned to eliminate duplicates Z: 11 17.698 1.948 0.911 0.865 0.800 0.800 CB 1.377 11 residues pruned to eliminate duplicates Z: 47 34.502 2.055 0.662 0.548 0.978 0.696 CB 1.452 47 residues pruned to eliminate duplicates Z: 22 20.791 1.994 0.665 0.523 0.905 0.667 CB 1.476 17 residues pruned to eliminate duplicates Z: 10 18.012 1.871 0.890 0.887 1.000 0.778 CB 1.224 10 residues pruned to eliminate duplicates Z: 34 23.069 2.099 0.669 0.477 0.848 0.576 CB 1.383 34 residues pruned to eliminate duplicates Z: 59 40.696 2.015 0.648 0.571 0.966 0.707 CA 1.556 59 residues pruned to eliminate duplicates Z: 9 14.253 2.197 0.390 0.837 0.875 0.625 CB 1.411 9 residues pruned to eliminate duplicates Z: 19 14.564 1.797 0.634 0.489 0.889 0.722 CA 1.329 19 residues pruned to eliminate duplicates Z: 16 21.616 2.153 0.733 0.593 0.933 0.867 CA 1.465 16 residues pruned to eliminate duplicates Z: 15 17.515 2.095 0.685 0.551 0.857 0.643 CB 1.472 15 residues pruned to eliminate duplicates Z: 9 17.537 2.066 0.440 0.902 1.000 0.500 CA 1.487 9 residues pruned to eliminate duplicates Z: 27 24.934 1.944 0.786 0.488 0.962 0.731 CB 1.483 27 residues pruned to eliminate duplicates Z: 11 13.142 1.947 0.281 0.867 1.000 0.900 CA 1.218 11 residues pruned to eliminate duplicates Z: 46 31.951 2.075 0.530 0.584 0.911 0.756 CA 1.519 46 residues pruned to eliminate duplicates Z: 59 33.086 1.999 0.751 0.490 0.931 0.569 CB 1.347 59 residues pruned to eliminate duplicates Z: 33 28.449 2.046 0.732 0.581 0.938 0.688 CA 1.401 33 residues pruned to eliminate duplicates Z: 25 22.416 2.110 0.666 0.522 0.875 0.667 CB 1.455 25 residues pruned to eliminate duplicates Z: 10 19.038 2.061 0.620 0.897 1.000 0.556 CA 1.361 10 residues pruned to eliminate duplicates Z: 17 21.035 2.056 0.852 0.546 0.938 0.625 CB 1.408 17 residues pruned to eliminate duplicates Z: 12 23.655 1.992 0.793 0.892 1.000 0.545 CA 1.434 12 residues pruned to eliminate duplicates Z: 32 28.933 2.020 0.761 0.479 0.968 0.645 CB 1.541 32 residues pruned to eliminate duplicates Z: 19 26.186 2.093 0.858 0.478 1.000 0.667 CB 1.624 19 residues pruned to eliminate duplicates Z: 9 28.114 2.169 0.949 0.890 1.000 0.750 CB 1.692 9 residues pruned to eliminate duplicates Z: 26 23.864 2.154 0.679 0.571 0.920 0.640 CB 1.339 26 residues pruned to eliminate duplicates Z: 30 33.146 2.104 0.699 0.627 0.966 0.828 CA 1.582 30 residues pruned to eliminate duplicates Z: 10 13.827 1.961 0.296 0.881 1.000 0.667 CA 1.313 10 residues pruned to eliminate duplicates Z: 11 14.878 1.771 0.759 0.904 1.000 0.900 CA 1.076 11 residues pruned to eliminate duplicates Z: 46 36.744 2.107 0.657 0.601 0.933 0.667 CA 1.527 46 residues pruned to eliminate duplicates Z: 42 32.880 2.045 0.624 0.556 0.951 0.732 CB 1.539 42 residues pruned to eliminate duplicates Z: 11 16.358 1.936 0.405 0.849 1.000 0.900 CA 1.410 11 residues pruned to eliminate duplicates Z: 32 29.888 2.058 0.671 0.594 0.968 0.645 CA 1.475 32 residues pruned to eliminate duplicates Z: 62 42.222 2.060 0.717 0.526 0.984 0.639 CB 1.514 62 residues pruned to eliminate duplicates Z: 9 15.656 1.886 0.651 0.890 1.000 0.875 CA 1.278 9 residues pruned to eliminate duplicates Z: 23 18.545 1.949 0.812 0.475 0.909 0.818 CB 1.264 23 residues pruned to eliminate duplicates Z: 9 17.587 2.192 0.384 0.902 1.000 1.000 CB 1.462 9 residues pruned to eliminate duplicates Z: 11 16.584 1.919 0.644 0.836 1.000 0.700 CA 1.244 11 residues pruned to eliminate duplicates Z: 7 4.097 1.680 -0.008 0.512 0.833 0.500 N 1.191 Z: 10 15.306 1.871 0.761 0.902 1.000 0.889 CA 1.104 10 residues pruned to eliminate duplicates Z: 27 21.212 2.101 0.527 0.443 0.923 0.654 CB 1.490 27 residues pruned to eliminate duplicates Z: 17 11.749 1.962 0.351 0.409 0.812 0.438 CB 1.501 17 residues pruned to eliminate duplicates Z: 56 39.769 2.113 0.821 0.552 0.927 0.618 CB 1.428 57 residues pruned to eliminate duplicates Z: 30 21.195 2.009 0.649 0.562 0.759 0.586 CA 1.475 30 residues pruned to eliminate duplicates Z: 11 15.653 1.971 0.330 0.915 1.000 1.000 CA 1.334 11 residues pruned to eliminate duplicates Z: 17 16.950 1.823 0.624 0.569 0.938 0.688 CA 1.429 17 residues pruned to eliminate duplicates Z: 11 19.557 1.963 0.735 0.897 1.000 0.900 CA 1.300 11 residues pruned to eliminate duplicates Z: 23 25.238 2.149 0.683 0.449 0.909 0.455 CB 1.723 23 residues pruned to eliminate duplicates Z: 13 28.705 2.248 0.919 0.608 1.000 0.833 CB 1.734 13 residues pruned to eliminate duplicates Z: 35 27.978 2.028 0.780 0.519 0.912 0.647 CB 1.431 35 residues pruned to eliminate duplicates Z: 9 12.917 1.819 0.607 0.662 1.000 0.500 CB 1.344 Z: 23 26.614 2.142 0.550 0.623 0.955 0.773 CA 1.593 23 residues pruned to eliminate duplicates Z: 48 37.398 2.065 0.617 0.566 0.979 0.681 CB 1.566 47 residues pruned to eliminate duplicates Z: 10 15.388 1.865 0.678 0.925 1.000 0.889 CA 1.150 10 residues pruned to eliminate duplicates Z: 25 29.625 2.063 0.783 0.605 1.000 0.833 CB 1.488 25 residues pruned to eliminate duplicates Z: 13 9.488 1.707 0.375 0.614 0.917 0.750 CB 1.143 Z: 63 32.579 1.976 0.544 0.545 0.919 0.677 CB 1.412 62 residues pruned to eliminate duplicates Z: 10 10.895 1.921 0.431 0.639 0.889 0.667 CB 1.304 10 residues pruned to eliminate duplicates Z: 16 17.877 2.003 0.829 0.553 0.867 0.667 CB 1.380 16 residues pruned to eliminate duplicates Z: 25 23.067 2.042 0.530 0.530 0.917 0.708 CA 1.596 25 residues pruned to eliminate duplicates Z: 27 25.306 2.075 0.641 0.646 0.923 0.654 CB 1.378 27 residues pruned to eliminate duplicates Z: 10 14.365 2.145 0.444 0.877 0.889 0.778 CA 1.263 10 residues pruned to eliminate duplicates Z: 10 7.079 1.756 0.176 0.433 1.000 0.333 CB 1.225 10 residues pruned to eliminate duplicates Z: 8 2.840 1.598 0.156 0.213 0.857 0.429 CB 0.951 Z: 6 5.137 1.758 0.072 0.416 1.000 0.600 N 1.330 Z: 55 27.536 1.955 0.581 0.501 0.907 0.630 CB 1.334 55 residues pruned to eliminate duplicates Z: 10 16.370 1.900 0.637 0.934 1.000 0.778 CB 1.224 10 residues pruned to eliminate duplicates Z: 9 8.737 1.899 0.189 0.596 1.000 0.500 CB 1.249 9 residues pruned to eliminate duplicates Z: 19 12.513 1.858 0.815 0.312 0.889 0.389 CB 1.212 19 residues pruned to eliminate duplicates Z: 7 7.445 1.880 0.279 0.436 1.000 0.667 CB 1.351 7 residues pruned to eliminate duplicates Z: 119 48.655 2.054 0.628 0.533 0.941 0.627 CB 1.378 119 residues pruned to eliminate duplicates Z: 6 7.930 1.912 0.154 0.738 1.000 0.800 CB 1.298 Z: 8 4.855 1.531 0.437 0.345 0.857 0.429 N 1.151 Z: 13 9.485 1.939 0.288 0.311 1.000 0.750 CA 1.352 13 residues pruned to eliminate duplicates Z: 8 3.977 1.773 -0.039 0.382 0.857 0.571 CB 1.166 8 residues pruned to eliminate duplicates Z: 13 8.425 1.756 0.640 0.443 0.833 0.583 CB 1.075 10 residues pruned to eliminate duplicates Z: 25 19.944 2.051 0.353 0.569 0.917 0.792 CB 1.497 25 residues pruned to eliminate duplicates Z: 32 29.392 2.075 0.616 0.587 0.968 0.710 CA 1.498 32 residues pruned to eliminate duplicates Z: 8 5.790 1.854 0.298 0.367 0.857 0.714 CB 1.224 8 residues pruned to eliminate duplicates Z: 7 10.270 1.656 0.672 0.788 1.000 0.667 CB 1.176 7 residues pruned to eliminate duplicates Z: 8 8.080 1.786 0.367 0.807 1.000 1.000 CB 0.956 Z: 24 22.993 2.064 0.513 0.553 0.957 0.739 CB 1.524 24 residues pruned to eliminate duplicates Z: 55 44.130 2.093 0.876 0.553 0.944 0.704 CB 1.538 55 residues pruned to eliminate duplicates Z: 7 3.681 1.533 0.170 0.551 0.667 0.333 O 1.195 Z: 10 17.794 2.024 0.667 0.889 0.889 0.444 CB 1.424 10 residues pruned to eliminate duplicates Z: 25 24.994 2.177 0.585 0.526 1.000 0.625 CB 1.442 25 residues pruned to eliminate duplicates Z: 6 5.935 1.927 0.369 0.738 0.600 0.400 CB 1.354 6 residues pruned to eliminate duplicates Z: 27 24.389 1.989 0.645 0.578 0.923 0.654 CA 1.469 27 residues pruned to eliminate duplicates Z: 19 20.969 2.119 0.676 0.578 0.889 0.778 CA 1.453 19 residues pruned to eliminate duplicates Z: 9 8.966 1.853 0.786 0.601 0.875 0.625 CB 0.994 9 residues pruned to eliminate duplicates Z: 64 32.090 1.974 0.498 0.552 0.937 0.651 CB 1.388 64 residues pruned to eliminate duplicates Z: 7 11.291 2.226 0.099 0.871 1.000 0.833 CB 1.375 7 residues pruned to eliminate duplicates Z: 46 35.151 2.050 0.641 0.555 0.978 0.867 CA 1.510 46 residues pruned to eliminate duplicates Z: 9 15.984 2.049 0.275 0.892 1.000 1.000 CA 1.554 9 residues pruned to eliminate duplicates Z: 10 13.368 2.047 0.605 0.538 1.000 0.778 CB 1.307 10 residues pruned to eliminate duplicates Z: 9 6.482 1.539 0.607 0.554 0.875 0.750 CB 1.005 9 residues pruned to eliminate duplicates Z: 31 30.034 2.041 0.706 0.611 0.933 0.800 CA 1.519 31 residues pruned to eliminate duplicates Z: 33 29.848 2.040 0.510 0.592 1.000 0.812 CB 1.568 33 residues pruned to eliminate duplicates Z: 6 6.344 1.690 0.640 0.569 0.800 0.800 CB 1.196 Z: 35 25.570 2.003 0.684 0.496 0.941 0.647 CB 1.387 35 residues pruned to eliminate duplicates Z: 47 32.249 2.027 0.527 0.578 0.935 0.696 CB 1.525 47 residues pruned to eliminate duplicates Z: 14 10.109 1.991 0.395 0.448 0.769 0.462 CB 1.385 14 residues pruned to eliminate duplicates Z: 30 31.172 2.072 0.850 0.522 0.966 0.690 CB 1.531 30 residues pruned to eliminate duplicates Z: 10 17.680 2.013 0.575 0.898 1.000 0.889 CA 1.329 10 residues pruned to eliminate duplicates Z: 18 8.746 1.580 0.416 0.394 0.882 0.529 CB 1.201 18 residues pruned to eliminate duplicates Z: 6 6.595 1.638 0.549 0.718 1.000 0.600 CB 0.955 Z: 6 5.517 1.814 0.623 0.647 0.800 0.600 CA 0.913 6 residues pruned to eliminate duplicates Z: 8 4.365 1.506 0.351 0.567 0.857 0.571 CB 0.887 8 residues pruned to eliminate duplicates Z: 29 25.861 2.048 0.716 0.594 0.893 0.643 CB 1.424 29 residues pruned to eliminate duplicates Z: 10 6.994 1.720 0.199 0.545 0.889 0.778 CB 1.217 Z: 12 18.854 1.929 0.719 0.886 0.909 0.727 CA 1.361 12 residues pruned to eliminate duplicates Z: 25 25.241 2.121 0.780 0.472 0.917 0.625 CB 1.532 25 residues pruned to eliminate duplicates Z: 34 19.729 1.896 0.502 0.505 0.939 0.515 CB 1.277 34 residues pruned to eliminate duplicates Z: 8 7.260 1.526 0.265 0.858 1.000 0.714 CB 1.047 6 residues pruned to eliminate duplicates Z: 25 27.039 2.031 0.643 0.620 1.000 0.750 CA 1.477 25 residues pruned to eliminate duplicates Z: 30 20.279 1.816 0.618 0.561 0.966 0.759 CB 1.250 41 residues pruned to eliminate duplicates Z: 50 23.965 1.989 0.618 0.496 0.816 0.633 CB 1.309 50 residues pruned to eliminate duplicates Z: 14 9.772 1.943 0.128 0.526 0.846 0.769 CB 1.424 14 residues pruned to eliminate duplicates Z: 31 30.061 2.058 0.616 0.562 1.000 0.533 CB 1.554 31 residues pruned to eliminate duplicates Z: 6 7.355 1.848 0.323 0.825 0.800 0.600 CB 1.269 6 residues pruned to eliminate duplicates Z: 10 7.355 1.478 0.157 0.863 1.000 0.556 CB 1.052 8 residues pruned to eliminate duplicates Z: 38 25.796 2.088 0.555 0.480 0.919 0.595 CB 1.451 38 residues pruned to eliminate duplicates Z: 12 15.037 1.938 0.631 0.544 0.909 0.545 CA 1.511 12 residues pruned to eliminate duplicates Z: 10 7.345 1.653 0.604 0.492 1.000 0.667 CA 0.931 10 residues pruned to eliminate duplicates Z: 43 32.333 2.063 0.718 0.595 0.905 0.690 CB 1.421 43 residues pruned to eliminate duplicates Z: 93 54.698 2.084 0.713 0.575 0.967 0.717 CB 1.535 93 residues pruned to eliminate duplicates Z: 8 5.225 1.726 0.149 0.803 0.714 0.571 CB 1.070 8 residues pruned to eliminate duplicates Z: 37 20.126 1.846 0.563 0.468 0.889 0.667 CB 1.352 37 residues pruned to eliminate duplicates Z: 34 24.802 2.018 0.538 0.511 0.939 0.576 CA 1.465 34 residues pruned to eliminate duplicates Z: 8 7.470 1.539 0.289 0.905 1.000 0.857 CB 1.013 8 residues pruned to eliminate duplicates Z: 7 7.083 1.505 0.164 0.846 1.000 1.000 CB 1.226 7 residues pruned to eliminate duplicates Z: 9 13.866 1.936 0.843 0.799 0.750 0.375 CB 1.411 9 residues pruned to eliminate duplicates Z: 13 5.004 1.648 0.603 0.284 0.917 0.500 CB 0.761 13 residues pruned to eliminate duplicates Z: 8 7.184 1.510 0.526 0.829 0.857 0.571 CB 1.035 8 residues pruned to eliminate duplicates Z: 7 8.107 1.738 0.465 0.677 0.833 0.833 N 1.325 7 residues pruned to eliminate duplicates Z: 6 6.735 1.983 0.002 0.812 0.800 0.600 O 1.445 5 residues pruned to eliminate duplicates Z: 8 10.731 2.151 -0.099 0.842 1.000 0.857 CB 1.560 8 residues pruned to eliminate duplicates Z: 16 24.313 2.108 0.867 0.602 1.000 0.733 CB 1.447 16 residues pruned to eliminate duplicates Z: 7 3.594 1.630 -0.007 0.385 1.000 0.333 CB 1.025 Z: 7 6.286 1.854 0.157 0.688 0.833 0.667 CB 1.208 7 residues pruned to eliminate duplicates Z: 28 17.012 2.088 0.574 0.382 0.815 0.556 CB 1.386 28 residues pruned to eliminate duplicates Z: 9 13.684 2.083 0.224 0.892 1.000 0.875 CA 1.362 9 residues pruned to eliminate duplicates Z: 37 26.089 2.081 0.590 0.492 0.917 0.639 CB 1.445 37 residues pruned to eliminate duplicates Z: 8 15.906 2.139 0.462 0.847 1.000 0.857 CB 1.427 8 residues pruned to eliminate duplicates Z: 44 31.585 1.944 0.576 0.616 0.977 0.698 CB 1.443 44 residues pruned to eliminate duplicates Z: 34 19.668 1.864 0.760 0.498 0.848 0.545 CB 1.233 34 residues pruned to eliminate duplicates Z: 24 20.755 2.081 0.421 0.595 0.870 0.783 CB 1.537 24 residues pruned to eliminate duplicates Z: 22 11.591 1.816 0.481 0.452 0.762 0.476 CB 1.297 22 residues pruned to eliminate duplicates Z: 49 28.171 1.931 0.583 0.505 0.917 0.625 CB 1.443 49 residues pruned to eliminate duplicates Z: 6 8.916 1.810 0.344 0.863 1.000 0.600 CB 1.202 6 residues pruned to eliminate duplicates Z: 18 15.964 2.072 0.628 0.459 0.882 0.765 CB 1.357 18 residues pruned to eliminate duplicates Z: 62 38.621 2.034 0.575 0.547 0.967 0.705 CB 1.525 62 residues pruned to eliminate duplicates 6 1.165 1.214 0.687 0.299 0.800 0.600 CB 0.398 ? Z: 46 36.665 2.085 0.724 0.559 0.956 0.711 CB 1.503 48 residues pruned to eliminate duplicates Z: 7 10.724 1.768 0.962 0.651 1.000 0.667 CB 1.096 7 residues pruned to eliminate duplicates Z: 30 29.351 1.963 0.740 0.612 0.966 0.586 CA 1.486 30 residues pruned to eliminate duplicates Z: 14 19.837 2.038 0.544 0.618 1.000 0.846 CA 1.565 14 residues pruned to eliminate duplicates Z: 7 5.569 1.760 0.368 0.465 0.667 0.500 CB 1.468 7 residues pruned to eliminate duplicates Z: 10 7.352 1.682 0.454 0.474 0.889 0.556 CB 1.157 Z: 16 7.915 1.603 0.459 0.511 0.800 0.600 CB 1.081 16 residues pruned to eliminate duplicates Z: 19 13.590 1.800 0.403 0.510 1.000 0.556 CB 1.255 19 residues pruned to eliminate duplicates Z: 9 14.436 2.049 0.274 0.889 1.000 0.750 CA 1.408 9 residues pruned to eliminate duplicates Z: 19 20.900 2.015 0.831 0.479 0.944 0.611 CB 1.444 19 residues pruned to eliminate duplicates Z: 30 30.051 2.046 0.843 0.523 1.000 0.621 CB 1.446 30 residues pruned to eliminate duplicates Z: 11 13.706 1.945 0.533 0.670 0.900 0.800 CA 1.380 11 residues pruned to eliminate duplicates Z: 10 13.814 1.813 0.629 0.870 1.000 0.778 CA 1.138 10 residues pruned to eliminate duplicates Z: 30 23.469 1.966 0.759 0.476 0.931 0.621 CB 1.387 30 residues pruned to eliminate duplicates Z: 20 17.398 2.040 0.453 0.471 0.947 0.632 CB 1.464 20 residues pruned to eliminate duplicates Z: 7 7.107 1.841 0.352 0.827 0.667 0.667 CB 1.317 7 residues pruned to eliminate duplicates Z: 19 21.885 2.027 0.804 0.470 0.944 0.556 CB 1.541 19 residues pruned to eliminate duplicates Z: 14 13.251 1.868 0.458 0.631 0.846 0.769 CB 1.410 14 residues pruned to eliminate duplicates Z: 46 34.973 2.078 0.654 0.580 0.956 0.667 CA 1.470 46 residues pruned to eliminate duplicates Z: 7 7.041 1.847 0.222 0.806 1.000 1.000 CB 0.974 7 residues pruned to eliminate duplicates Z: 8 8.845 1.625 1.064 0.621 0.857 0.857 CA 1.037 8 residues pruned to eliminate duplicates Z: 6 3.082 1.508 0.111 0.471 0.800 0.400 CB 1.059 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 46 33.160 2.100 0.477 0.556 0.978 0.600 CA 1.544 45 residues pruned to eliminate duplicates Z: 7 4.469 1.611 0.510 0.347 0.833 0.500 CA 1.062 Z: 6 5.367 1.727 0.357 0.452 1.000 1.000 CA 1.076 Z: 7 4.985 1.623 0.411 0.300 0.833 0.333 N 1.334 Z: 6 6.283 1.747 0.470 0.315 1.000 0.400 CA 1.343 5 residues pruned to eliminate duplicates Z: 6 4.332 1.635 0.962 0.473 1.000 0.400 CA 0.621 4 residues pruned to eliminate duplicates Z: 8 7.920 1.704 0.537 0.739 0.714 0.571 CB 1.292 8 residues pruned to eliminate duplicates Z: 95 48.027 2.033 0.669 0.543 0.947 0.670 CB 1.478 95 residues pruned to eliminate duplicates Z: 63 36.810 2.071 0.744 0.503 0.887 0.645 CB 1.455 63 residues pruned to eliminate duplicates Z: 94 55.806 2.071 0.758 0.567 0.968 0.710 CB 1.539 94 residues pruned to eliminate duplicates Z: 7 7.633 1.793 0.379 0.856 0.833 0.667 CB 1.116 7 residues pruned to eliminate duplicates Z: 93 51.884 2.072 0.680 0.563 0.967 0.630 CB 1.512 93 residues pruned to eliminate duplicates Z: 36 24.506 2.025 0.674 0.509 0.829 0.600 CB 1.461 36 residues pruned to eliminate duplicates Z: 69 45.906 2.061 0.790 0.562 0.956 0.676 CB 1.486 69 residues pruned to eliminate duplicates Z: 6 6.830 1.963 0.543 0.454 0.800 0.400 CB 1.321 6 residues pruned to eliminate duplicates Z: 34 30.748 2.066 0.761 0.546 0.909 0.606 CB 1.547 34 residues pruned to eliminate duplicates Z: 55 40.321 2.101 0.796 0.537 0.926 0.685 CB 1.514 55 residues pruned to eliminate duplicates Z: 23 26.361 2.172 0.867 0.496 0.864 0.591 CB 1.611 23 residues pruned to eliminate duplicates Z: 24 30.034 2.160 0.914 0.479 0.913 0.652 CB 1.695 24 residues pruned to eliminate duplicates Z: 31 26.693 2.055 0.764 0.471 0.967 0.633 CB 1.432 31 residues pruned to eliminate duplicates Z: 31 28.980 2.044 0.837 0.477 0.967 0.533 CB 1.492 31 residues pruned to eliminate duplicates Z: 65 43.668 2.016 0.737 0.534 0.984 0.703 CB 1.531 65 residues pruned to eliminate duplicates Z: 55 39.306 2.091 0.727 0.522 0.926 0.648 CB 1.564 55 residues pruned to eliminate duplicates Z: 6 4.829 1.505 1.352 0.472 0.600 0.600 CB 1.046 6 residues pruned to eliminate duplicates Z: 61 42.821 2.079 0.686 0.545 0.967 0.700 CB 1.562 61 residues pruned to eliminate duplicates Z: 22 26.802 2.046 0.809 0.416 1.000 0.619 CB 1.725 22 residues pruned to eliminate duplicates Z: 62 44.808 2.067 0.714 0.562 0.984 0.738 CB 1.551 62 residues pruned to eliminate duplicates Z: 25 11.702 1.771 0.566 0.469 0.875 0.500 CB 1.015 25 residues pruned to eliminate duplicates Z: 31 33.188 2.060 0.864 0.517 1.000 0.700 CB 1.552 31 residues pruned to eliminate duplicates Z: 23 29.577 2.172 0.833 0.451 0.955 0.636 CA 1.744 23 residues pruned to eliminate duplicates Z: 63 41.559 2.038 0.584 0.559 1.000 0.710 CA 1.544 63 residues pruned to eliminate duplicates Z: 64 42.218 2.039 0.650 0.546 0.984 0.635 CB 1.537 64 residues pruned to eliminate duplicates Z: 57 41.037 2.020 0.741 0.539 1.000 0.714 CB 1.501 57 residues pruned to eliminate duplicates Z: 31 26.919 1.999 0.762 0.505 0.933 0.700 CB 1.488 31 residues pruned to eliminate duplicates Z: 26 11.365 1.806 0.577 0.395 0.800 0.520 CB 1.114 26 residues pruned to eliminate duplicates Z: 30 33.958 2.090 0.887 0.528 1.000 0.724 CB 1.556 30 residues pruned to eliminate duplicates Z: 58 37.538 2.049 0.587 0.523 0.982 0.667 CA 1.522 58 residues pruned to eliminate duplicates Z: 62 44.340 2.042 0.740 0.557 0.967 0.672 CB 1.563 62 residues pruned to eliminate duplicates Z: 7 6.318 1.841 0.091 0.624 1.000 0.833 CB 1.143 7 residues pruned to eliminate duplicates Z: 20 7.601 1.721 0.552 0.426 0.842 0.579 CB 0.837 20 residues pruned to eliminate duplicates Z: 35 24.201 1.967 0.487 0.580 0.971 0.618 CA 1.353 35 residues pruned to eliminate duplicates Z: 41 30.159 2.006 0.716 0.496 0.950 0.550 CB 1.464 41 residues pruned to eliminate duplicates Z: 17 12.559 1.689 0.491 0.545 0.938 0.625 CB 1.272 17 residues pruned to eliminate duplicates Z: 62 47.008 2.069 0.780 0.568 1.000 0.738 CB 1.531 62 residues pruned to eliminate duplicates Z: 32 28.112 2.036 0.517 0.609 1.000 0.774 CA 1.474 32 residues pruned to eliminate duplicates Z: 31 31.341 2.075 0.542 0.614 1.000 0.733 CA 1.605 31 residues pruned to eliminate duplicates Z: 7 3.738 1.282 0.578 0.405 0.833 0.500 O 1.000 7 residues pruned to eliminate duplicates Z: 58 37.828 2.052 0.674 0.538 0.947 0.649 CA 1.483 33 residues pruned to eliminate duplicates Z: 13 15.753 1.986 0.393 0.722 0.917 0.917 CA 1.467 13 residues pruned to eliminate duplicates Z: 32 32.903 2.079 0.748 0.575 1.000 0.710 CA 1.512 32 residues pruned to eliminate duplicates Z: 46 32.849 2.078 0.544 0.552 0.956 0.644 CA 1.518 46 residues pruned to eliminate duplicates Z: 32 28.155 2.064 0.593 0.605 0.935 0.710 CA 1.488 32 residues pruned to eliminate duplicates Z: 48 39.198 2.092 0.710 0.599 0.957 0.681 CA 1.519 56 residues pruned to eliminate duplicates Z: 47 35.027 2.082 0.588 0.548 0.978 0.696 CA 1.523 54 residues pruned to eliminate duplicates Z: 82 42.133 2.061 0.617 0.519 0.951 0.691 CB 1.450 72 residues pruned to eliminate duplicates Z: 11 19.481 2.018 0.535 0.882 1.000 0.700 CA 1.440 11 residues pruned to eliminate duplicates Z: 32 31.913 2.097 0.672 0.606 0.968 0.806 CA 1.528 32 residues pruned to eliminate duplicates Z: 44 36.043 2.132 0.631 0.587 0.953 0.767 CA 1.526 44 residues pruned to eliminate duplicates Z: 47 34.001 2.075 0.615 0.563 0.957 0.717 CA 1.472 47 residues pruned to eliminate duplicates Z: 45 37.931 2.120 0.681 0.568 0.977 0.614 CA 1.537 45 residues pruned to eliminate duplicates Z: 32 33.673 2.036 0.787 0.603 0.968 0.645 CB 1.557 32 residues pruned to eliminate duplicates Z: 47 37.090 2.086 0.612 0.586 0.978 0.630 CA 1.531 47 residues pruned to eliminate duplicates Z: 33 28.173 2.019 0.615 0.592 0.938 0.656 CA 1.493 33 residues pruned to eliminate duplicates Z: 48 34.765 2.080 0.596 0.543 0.957 0.745 CA 1.530 48 residues pruned to eliminate duplicates Z: 48 31.711 2.058 0.590 0.542 0.957 0.681 CA 1.416 48 residues pruned to eliminate duplicates Z: 30 30.629 2.092 0.626 0.602 1.000 0.793 CB 1.517 30 residues pruned to eliminate duplicates Z: 47 35.672 2.081 0.590 0.545 0.978 0.630 CA 1.555 47 residues pruned to eliminate duplicates Z: 55 42.733 2.113 0.714 0.541 0.981 0.630 CA 1.572 55 residues pruned to eliminate duplicates Z: 50 29.798 2.004 0.581 0.497 0.939 0.612 CB 1.436 50 residues pruned to eliminate duplicates Z: 10 4.894 1.627 0.206 0.391 0.889 0.444 CB 1.050 10 residues pruned to eliminate duplicates Z: 26 18.787 2.038 0.437 0.446 0.920 0.560 CA 1.474 26 residues pruned to eliminate duplicates Z: 77 37.784 2.015 0.540 0.505 0.934 0.618 CB 1.488 77 residues pruned to eliminate duplicates Z: 25 25.088 2.089 0.637 0.552 0.958 0.667 CA 1.486 25 residues pruned to eliminate duplicates Z: 42 27.693 2.016 0.651 0.455 0.878 0.659 CA 1.549 42 residues pruned to eliminate duplicates Z: 23 27.912 2.145 0.747 0.535 0.955 0.455 CB 1.607 23 residues pruned to eliminate duplicates Z: 25 28.577 2.114 0.798 0.545 0.958 0.792 CA 1.532 25 residues pruned to eliminate duplicates Z: 33 25.190 2.100 0.544 0.525 0.938 0.562 CB 1.429 33 residues pruned to eliminate duplicates Z: 6 5.823 1.688 0.489 0.489 1.000 0.800 CB 1.047 Z: 6 9.040 2.005 0.607 0.430 1.000 0.400 CA 1.349 6 residues pruned to eliminate duplicates Z: 23 29.843 2.169 0.679 0.602 1.000 0.773 CA 1.585 23 residues pruned to eliminate duplicates Z: 24 27.122 2.103 0.747 0.529 0.957 0.783 CA 1.564 24 residues pruned to eliminate duplicates Z: 30 28.099 2.118 0.590 0.568 0.931 0.552 CA 1.559 36 residues pruned to eliminate duplicates Z: 63 36.868 2.040 0.605 0.513 0.952 0.629 CB 1.484 63 residues pruned to eliminate duplicates Z: 24 26.094 2.129 0.716 0.565 0.957 0.696 CA 1.462 24 residues pruned to eliminate duplicates Z: 49 32.816 2.140 0.628 0.490 0.896 0.625 CB 1.533 32 residues pruned to eliminate duplicates Z: 10 13.877 2.006 0.301 0.882 1.000 0.889 CA 1.283 10 residues pruned to eliminate duplicates Z: 33 30.892 2.095 0.742 0.572 0.938 0.750 CB 1.488 33 residues pruned to eliminate duplicates Z: 24 25.870 2.092 0.742 0.547 0.957 0.783 CA 1.479 24 residues pruned to eliminate duplicates Z: 10 15.008 2.200 0.521 0.510 1.000 0.778 CB 1.480 11 residues pruned to eliminate duplicates Z: 6 4.640 1.608 1.082 0.373 0.800 0.600 CA 0.887 6 residues pruned to eliminate duplicates Z: 24 28.611 2.233 0.688 0.568 1.000 0.696 CB 1.482 24 residues pruned to eliminate duplicates Z: 57 36.143 2.069 0.685 0.538 0.946 0.607 CB 1.411 57 residues pruned to eliminate duplicates Z: 11 10.409 2.031 0.626 0.484 0.900 0.600 CB 1.126 11 residues pruned to eliminate duplicates Z: 57 34.586 2.112 0.682 0.521 0.893 0.625 CB 1.428 57 residues pruned to eliminate duplicates Z: 36 27.336 2.134 0.569 0.518 0.971 0.457 CB 1.396 36 residues pruned to eliminate duplicates Z: 28 25.261 2.148 0.657 0.525 0.926 0.667 CB 1.440 27 residues pruned to eliminate duplicates Z: 6 4.161 1.929 0.339 0.473 1.000 0.400 CB 0.740 6 residues pruned to eliminate duplicates Z: 27 24.313 2.185 0.717 0.492 0.923 0.577 CB 1.388 27 residues pruned to eliminate duplicates Z: 26 26.415 2.152 0.762 0.513 0.920 0.720 CB 1.495 26 residues pruned to eliminate duplicates Z: 26 23.247 2.143 0.657 0.516 0.920 0.520 CB 1.401 26 residues pruned to eliminate duplicates Z: 20 20.265 2.085 0.761 0.493 0.842 0.632 CB 1.514 20 residues pruned to eliminate duplicates Z: 30 23.038 2.094 0.618 0.436 0.862 0.621 CB 1.565 30 residues pruned to eliminate duplicates Z: 18 16.591 2.030 0.764 0.428 0.824 0.588 CB 1.471 18 residues pruned to eliminate duplicates Z: 27 26.796 2.125 0.742 0.497 0.962 0.615 CB 1.481 27 residues pruned to eliminate duplicates Z: 27 21.839 2.090 0.643 0.429 0.923 0.538 CB 1.454 27 residues pruned to eliminate duplicates Z: 56 39.889 2.133 0.694 0.565 0.945 0.655 CB 1.478 56 residues pruned to eliminate duplicates Z: 54 35.315 2.124 0.725 0.510 0.925 0.528 CB 1.418 54 residues pruned to eliminate duplicates Z: 45 38.607 2.095 0.886 0.541 0.932 0.591 CB 1.519 45 residues pruned to eliminate duplicates Z: 56 33.672 2.116 0.630 0.523 0.873 0.618 CB 1.473 56 residues pruned to eliminate duplicates Z: 57 36.906 2.106 0.603 0.529 0.964 0.589 CB 1.473 57 residues pruned to eliminate duplicates Z: 32 21.831 2.057 0.597 0.547 0.839 0.645 CB 1.358 32 residues pruned to eliminate duplicates Z: 27 26.565 2.144 0.630 0.503 0.923 0.615 CB 1.611 27 residues pruned to eliminate duplicates Z: 49 35.377 2.057 0.744 0.556 0.938 0.604 CB 1.437 49 residues pruned to eliminate duplicates Z: 27 25.083 2.158 0.546 0.483 0.923 0.615 CB 1.625 27 residues pruned to eliminate duplicates Z: 33 27.270 2.072 0.679 0.539 0.906 0.656 CA 1.471 33 residues pruned to eliminate duplicates Z: 36 27.074 2.184 0.568 0.477 0.914 0.543 CB 1.495 36 residues pruned to eliminate duplicates Z: 10 16.854 2.112 0.590 0.616 1.000 0.667 CA 1.500 10 residues pruned to eliminate duplicates Z: 30 29.259 2.111 0.709 0.594 0.966 0.724 CB 1.426 30 residues pruned to eliminate duplicates Z: 40 25.357 2.078 0.606 0.434 0.949 0.462 CB 1.373 40 residues pruned to eliminate duplicates Z: 32 28.975 2.080 0.860 0.568 0.903 0.613 CB 1.395 32 residues pruned to eliminate duplicates Z: 30 29.833 2.078 0.771 0.584 0.966 0.552 CA 1.438 30 residues pruned to eliminate duplicates Z: 29 28.122 2.099 0.707 0.632 0.893 0.679 CB 1.467 29 residues pruned to eliminate duplicates Z: 30 32.768 2.100 0.753 0.603 1.000 0.690 CB 1.499 30 residues pruned to eliminate duplicates Z: 55 32.615 2.076 0.673 0.519 0.889 0.648 CB 1.410 55 residues pruned to eliminate duplicates Z: 34 25.216 1.997 0.766 0.531 0.879 0.576 CB 1.374 34 residues pruned to eliminate duplicates Z: 33 28.324 2.060 0.840 0.528 0.906 0.656 CB 1.418 33 residues pruned to eliminate duplicates Z: 44 37.343 2.122 0.817 0.551 0.953 0.767 CB 1.474 44 residues pruned to eliminate duplicates Z: 45 36.244 2.095 0.732 0.539 0.977 0.591 CB 1.483 45 residues pruned to eliminate duplicates Z: 46 36.378 2.104 0.793 0.542 0.933 0.622 CB 1.478 46 residues pruned to eliminate duplicates Z: 29 32.604 2.135 0.774 0.614 1.000 0.643 CB 1.460 29 residues pruned to eliminate duplicates Z: 29 32.810 2.086 0.958 0.625 0.929 0.571 CB 1.454 29 residues pruned to eliminate duplicates Z: 19 27.994 2.107 0.970 0.659 1.000 0.667 CB 1.372 19 residues pruned to eliminate duplicates Z: 31 31.169 2.092 0.834 0.585 0.933 0.667 CB 1.464 31 residues pruned to eliminate duplicates Z: 28 30.461 2.026 0.894 0.630 0.963 0.704 CA 1.404 28 residues pruned to eliminate duplicates Z: 44 37.646 2.116 0.865 0.575 0.930 0.674 CB 1.455 44 residues pruned to eliminate duplicates Z: 34 27.959 2.003 0.806 0.561 0.909 0.606 CB 1.395 34 residues pruned to eliminate duplicates Z: 46 33.743 2.055 0.838 0.527 0.911 0.556 CB 1.423 46 residues pruned to eliminate duplicates Z: 45 37.220 2.082 0.841 0.568 0.977 0.568 CB 1.402 45 residues pruned to eliminate duplicates Z: 68 45.320 2.105 0.795 0.530 0.940 0.672 CB 1.514 68 residues pruned to eliminate duplicates Z: 68 40.099 2.065 0.666 0.540 0.940 0.657 CB 1.456 68 residues pruned to eliminate duplicates Z: 54 35.703 2.052 0.719 0.568 0.925 0.717 CB 1.408 54 residues pruned to eliminate duplicates Z: 25 24.272 2.035 0.599 0.547 0.958 0.833 CA 1.519 25 residues pruned to eliminate duplicates Z: 24 24.575 2.116 0.513 0.583 0.913 0.826 CA 1.619 24 residues pruned to eliminate duplicates Z: 52 36.420 2.061 0.651 0.568 0.941 0.608 CB 1.491 52 residues pruned to eliminate duplicates Z: 23 26.890 2.112 0.580 0.575 1.000 0.909 CB 1.599 23 residues pruned to eliminate duplicates Z: 25 20.815 2.050 0.441 0.556 0.917 0.833 CB 1.485 25 residues pruned to eliminate duplicates Z: 23 28.208 2.135 0.650 0.612 1.000 0.818 CA 1.535 23 residues pruned to eliminate duplicates Z: 24 23.350 2.083 0.486 0.576 0.913 0.783 CB 1.600 24 residues pruned to eliminate duplicates Z: 25 21.991 2.058 0.531 0.556 0.917 0.792 CB 1.473 25 residues pruned to eliminate duplicates Z: 23 27.689 2.133 0.590 0.620 1.000 0.818 CB 1.553 23 residues pruned to eliminate duplicates Z: 69 41.218 2.084 0.696 0.556 0.912 0.647 CB 1.469 69 residues pruned to eliminate duplicates Z: 29 22.949 2.024 0.464 0.517 0.964 0.643 CB 1.493 29 residues pruned to eliminate duplicates Z: 25 21.062 2.066 0.462 0.543 0.917 0.750 CB 1.489 25 residues pruned to eliminate duplicates Z: 24 23.300 2.062 0.624 0.581 0.913 0.783 CB 1.470 24 residues pruned to eliminate duplicates Z: 28 19.271 1.989 0.445 0.551 0.889 0.741 CB 1.382 28 residues pruned to eliminate duplicates Z: 25 18.350 2.042 0.362 0.542 0.833 0.750 CB 1.551 25 residues pruned to eliminate duplicates Z: 25 21.135 2.043 0.401 0.548 0.958 0.708 CB 1.502 25 residues pruned to eliminate duplicates Z: 25 19.043 1.970 0.374 0.605 0.958 0.792 CB 1.357 25 residues pruned to eliminate duplicates Z: 23 26.902 2.160 0.563 0.602 1.000 0.864 CA 1.541 23 residues pruned to eliminate duplicates Z: 30 20.329 1.970 0.648 0.466 0.793 0.621 CB 1.518 30 residues pruned to eliminate duplicates Z: 69 41.792 2.090 0.779 0.553 0.897 0.706 CB 1.443 69 residues pruned to eliminate duplicates Z: 27 23.770 1.992 0.620 0.554 0.923 0.808 CB 1.485 27 residues pruned to eliminate duplicates Z: 51 29.835 2.014 0.552 0.566 0.900 0.660 CB 1.407 51 residues pruned to eliminate duplicates Z: 27 18.887 1.942 0.445 0.542 0.885 0.692 CB 1.432 27 residues pruned to eliminate duplicates Z: 64 29.480 1.970 0.466 0.518 0.921 0.667 CB 1.373 64 residues pruned to eliminate duplicates Z: 27 17.764 1.906 0.438 0.564 0.885 0.692 CA 1.350 27 residues pruned to eliminate duplicates Z: 63 30.552 1.977 0.550 0.491 0.903 0.645 CB 1.414 63 residues pruned to eliminate duplicates Z: 40 22.857 1.966 0.623 0.458 0.923 0.513 CB 1.297 40 residues pruned to eliminate duplicates Z: 33 20.338 2.006 0.397 0.505 0.875 0.656 CB 1.459 33 residues pruned to eliminate duplicates Z: 54 31.846 1.970 0.646 0.463 0.943 0.623 CB 1.484 54 residues pruned to eliminate duplicates Z: 46 31.385 2.037 0.578 0.541 0.933 0.778 CB 1.498 46 residues pruned to eliminate duplicates Z: 63 33.225 1.994 0.575 0.522 0.952 0.661 CB 1.382 63 residues pruned to eliminate duplicates Z: 48 29.293 1.991 0.509 0.537 0.936 0.702 CB 1.465 48 residues pruned to eliminate duplicates Z: 23 22.332 2.014 0.666 0.470 1.000 0.636 CB 1.463 23 residues pruned to eliminate duplicates Z: 30 23.262 1.954 0.790 0.482 0.931 0.724 CB 1.350 30 residues pruned to eliminate duplicates Z: 54 32.077 1.993 0.563 0.514 0.962 0.679 CB 1.449 54 residues pruned to eliminate duplicates Z: 18 23.635 2.060 0.917 0.448 1.000 0.706 CB 1.532 18 residues pruned to eliminate duplicates Z: 82 41.268 2.030 0.641 0.540 0.951 0.580 CB 1.392 82 residues pruned to eliminate duplicates Z: 27 19.907 2.011 0.747 0.424 0.846 0.462 CB 1.421 27 residues pruned to eliminate duplicates Z: 55 28.361 1.953 0.654 0.521 0.870 0.685 CB 1.344 55 residues pruned to eliminate duplicates Z: 66 32.641 1.975 0.636 0.496 0.908 0.646 CB 1.386 66 residues pruned to eliminate duplicates Z: 34 22.073 1.898 0.606 0.500 1.000 0.667 CB 1.260 34 residues pruned to eliminate duplicates Z: 31 23.923 2.011 0.632 0.486 0.933 0.667 CB 1.446 31 residues pruned to eliminate duplicates Z: 17 20.040 1.977 0.713 0.538 0.938 0.812 CB 1.519 17 residues pruned to eliminate duplicates Z: 48 32.574 2.012 0.646 0.552 0.957 0.638 CB 1.424 48 residues pruned to eliminate duplicates Z: 29 17.168 1.985 0.455 0.439 0.857 0.571 CB 1.395 29 residues pruned to eliminate duplicates Z: 62 30.475 1.937 0.564 0.518 0.951 0.639 CB 1.331 62 residues pruned to eliminate duplicates Z: 54 34.183 2.022 0.581 0.556 0.962 0.698 CB 1.445 54 residues pruned to eliminate duplicates Z: 54 29.805 1.972 0.595 0.498 0.906 0.698 CB 1.440 54 residues pruned to eliminate duplicates Z: 64 31.129 1.976 0.553 0.513 0.889 0.603 CB 1.419 64 residues pruned to eliminate duplicates Z: 63 33.004 2.012 0.558 0.516 0.935 0.677 CB 1.406 63 residues pruned to eliminate duplicates Z: 39 24.781 1.965 0.568 0.458 0.974 0.684 CB 1.398 39 residues pruned to eliminate duplicates Z: 32 24.801 2.000 0.581 0.499 1.000 0.581 CB 1.410 32 residues pruned to eliminate duplicates Z: 15 11.933 1.866 0.448 0.419 1.000 0.500 CB 1.285 15 residues pruned to eliminate duplicates Z: 33 21.368 1.953 0.515 0.478 0.938 0.594 CB 1.393 33 residues pruned to eliminate duplicates Z: 63 29.871 1.963 0.450 0.492 0.919 0.597 CB 1.461 63 residues pruned to eliminate duplicates Z: 64 32.035 1.955 0.534 0.518 0.952 0.667 CB 1.388 64 residues pruned to eliminate duplicates Z: 10 8.150 1.890 0.233 0.445 1.000 0.778 CB 1.233 10 residues pruned to eliminate duplicates Z: 8 12.609 1.975 0.559 0.598 1.000 0.857 CB 1.409 8 residues pruned to eliminate duplicates Z: 62 30.043 1.975 0.562 0.473 0.918 0.656 CB 1.395 62 residues pruned to eliminate duplicates Z: 9 8.960 1.914 0.187 0.485 1.000 0.375 CB 1.416 9 residues pruned to eliminate duplicates Z: 10 8.267 1.894 0.423 0.463 0.889 0.778 CB 1.194 10 residues pruned to eliminate duplicates 242 residues left after pruning, divided into chains as follows: A: 20 B: 8 C: 94 D: 120 CC for partial structure against native data = 42.28 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.392, Connect. = 0.692 for dens.mod. cycle 1 = 0.300, Contrast = 0.444, Connect. = 0.717 for dens.mod. cycle 2 = 0.300, Contrast = 0.532, Connect. = 0.751 for dens.mod. cycle 3 = 0.300, Contrast = 0.540, Connect. = 0.753 for dens.mod. cycle 4 = 0.300, Contrast = 0.549, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.553, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.559, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.562, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.565, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.567, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1191 peaks > 0.5 sigma used to seed fragment search Space for about 311 unique residues taking solvent into account 297 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 29 19.056 1.943 0.560 0.489 0.893 0.679 CB 1.346 B: 24 19.231 2.058 0.362 0.585 0.870 0.739 CB 1.517 C: 19 20.827 2.015 0.753 0.642 1.000 0.611 CB 1.216 D: 22 18.331 2.023 0.673 0.534 0.905 0.571 CB 1.263 24 residues pruned to eliminate duplicates E: 36 29.317 2.077 0.770 0.523 0.943 0.771 CB 1.397 F: 54 36.116 2.066 0.707 0.533 0.906 0.679 CA 1.504 29 residues pruned to eliminate duplicates G: 13 6.351 1.833 0.139 0.370 0.750 0.333 CB 1.345 13 residues pruned to eliminate duplicates H: 63 41.192 2.046 0.781 0.532 0.984 0.661 CB 1.413 31 residues pruned to eliminate duplicates I: 93 46.802 2.028 0.659 0.557 0.935 0.652 CB 1.468 94 residues pruned to eliminate duplicates J: 7 8.050 1.838 0.795 0.571 0.667 0.667 CB 1.396 7 residues pruned to eliminate duplicates K: 29 28.097 2.053 0.773 0.623 1.000 0.571 CB 1.299 34 residues pruned to eliminate duplicates L: 11 19.205 2.059 0.597 0.864 1.000 0.900 CA 1.354 11 residues pruned to eliminate duplicates M: 15 21.756 2.099 0.602 0.612 1.000 0.714 CA 1.554 N: 29 36.019 2.129 0.734 0.664 1.000 0.857 CB 1.583 29 residues pruned to eliminate duplicates O: 9 20.712 2.168 0.466 0.910 1.000 0.750 CA 1.634 9 residues pruned to eliminate duplicates P: 10 16.620 2.115 0.535 0.894 1.000 0.556 CA 1.224 12 residues pruned to eliminate duplicates Q: 24 22.081 2.101 0.449 0.580 0.913 0.826 CB 1.534 24 residues pruned to eliminate duplicates R: 10 18.470 2.062 0.760 0.834 1.000 0.667 CA 1.272 10 residues pruned to eliminate duplicates S: 56 34.196 2.069 0.730 0.500 0.909 0.618 CB 1.417 41 residues pruned to eliminate duplicates T: 68 38.346 2.061 0.666 0.530 0.925 0.582 CB 1.431 69 residues pruned to eliminate duplicates U: 14 11.568 1.819 0.439 0.347 0.923 0.462 CB 1.568 14 residues pruned to eliminate duplicates V: 57 29.095 1.967 0.547 0.499 0.946 0.607 CB 1.352 30 residues pruned to eliminate duplicates W: 46 30.720 2.013 0.581 0.575 0.933 0.689 CB 1.434 46 residues pruned to eliminate duplicates X: 11 18.190 2.058 0.451 0.904 1.000 0.800 CA 1.371 11 residues pruned to eliminate duplicates Y: 21 19.888 2.056 0.674 0.502 0.950 0.650 CB 1.357 21 residues pruned to eliminate duplicates Z: 11 17.792 2.012 0.436 0.935 1.000 1.000 CA 1.358 11 residues pruned to eliminate duplicates Z: 11 20.106 2.083 0.477 0.892 1.000 0.700 CA 1.485 11 residues pruned to eliminate duplicates Z: 30 21.172 1.973 0.588 0.487 0.862 0.655 CB 1.475 30 residues pruned to eliminate duplicates Z: 25 30.491 2.075 0.864 0.545 1.000 0.708 CB 1.540 25 residues pruned to eliminate duplicates Z: 29 39.132 2.144 0.842 0.660 1.000 0.714 CA 1.615 29 residues pruned to eliminate duplicates Z: 26 26.961 2.165 0.678 0.518 0.920 0.680 CB 1.586 26 residues pruned to eliminate duplicates Z: 47 27.728 1.944 0.522 0.505 0.935 0.609 CB 1.471 47 residues pruned to eliminate duplicates Z: 32 25.880 2.035 0.644 0.459 0.968 0.677 CB 1.498 32 residues pruned to eliminate duplicates Z: 9 14.656 2.138 0.563 0.894 0.875 0.375 CB 1.271 9 residues pruned to eliminate duplicates Z: 17 11.513 1.923 0.440 0.555 0.812 0.438 CB 1.212 Z: 23 29.319 2.143 0.873 0.477 0.955 0.591 CA 1.670 23 residues pruned to eliminate duplicates Z: 6 11.030 2.045 0.580 0.614 0.800 0.600 CB 1.713 6 residues pruned to eliminate duplicates Z: 8 7.878 1.878 1.053 0.492 0.571 0.571 CB 1.362 8 residues pruned to eliminate duplicates Z: 29 24.459 2.046 0.771 0.449 0.964 0.607 CB 1.394 29 residues pruned to eliminate duplicates Z: 22 19.492 2.008 0.513 0.558 0.905 0.667 CB 1.463 22 residues pruned to eliminate duplicates Z: 10 13.384 2.080 0.427 0.865 0.778 0.556 CA 1.415 10 residues pruned to eliminate duplicates Z: 28 24.211 2.073 0.746 0.534 0.815 0.593 CB 1.528 28 residues pruned to eliminate duplicates Z: 9 19.139 2.079 0.529 0.920 1.000 0.875 CB 1.499 9 residues pruned to eliminate duplicates Z: 11 15.001 1.812 0.749 0.777 0.900 0.600 CB 1.303 11 residues pruned to eliminate duplicates Z: 16 20.888 2.108 0.871 0.567 0.933 0.800 CA 1.374 16 residues pruned to eliminate duplicates Z: 31 29.898 2.026 0.679 0.588 0.967 0.567 CB 1.525 31 residues pruned to eliminate duplicates Z: 24 25.696 2.081 0.789 0.528 0.913 0.739 CA 1.534 24 residues pruned to eliminate duplicates Z: 31 34.414 2.096 0.735 0.607 1.000 0.767 CA 1.560 31 residues pruned to eliminate duplicates Z: 16 15.577 1.974 0.769 0.442 0.867 0.600 CB 1.411 16 residues pruned to eliminate duplicates Z: 44 31.689 2.023 0.618 0.578 0.930 0.744 CA 1.472 44 residues pruned to eliminate duplicates Z: 10 21.293 2.117 0.554 0.891 1.000 0.667 CA 1.551 10 residues pruned to eliminate duplicates Z: 34 29.972 1.966 0.651 0.603 0.970 0.788 CA 1.503 32 residues pruned to eliminate duplicates Z: 29 30.559 2.098 0.647 0.594 0.964 0.714 CB 1.585 29 residues pruned to eliminate duplicates Z: 32 32.639 2.076 0.813 0.572 0.968 0.710 CB 1.501 32 residues pruned to eliminate duplicates Z: 10 17.510 2.087 0.363 0.884 1.000 0.889 CA 1.483 10 residues pruned to eliminate duplicates Z: 10 10.526 1.813 0.833 0.463 0.889 0.778 CB 1.233 Z: 9 15.962 1.853 0.805 0.900 1.000 1.000 CB 1.204 9 residues pruned to eliminate duplicates Z: 10 12.826 1.895 0.818 0.801 1.000 0.889 CB 0.954 10 residues pruned to eliminate duplicates Z: 10 8.874 1.925 0.302 0.511 0.889 0.778 CB 1.314 10 residues pruned to eliminate duplicates Z: 54 29.746 2.037 0.615 0.479 0.868 0.566 CB 1.462 54 residues pruned to eliminate duplicates Z: 46 33.512 1.999 0.816 0.521 0.956 0.622 CB 1.410 46 residues pruned to eliminate duplicates Z: 11 14.515 1.978 0.421 0.839 0.900 0.700 CA 1.354 11 residues pruned to eliminate duplicates Z: 11 19.467 2.022 0.713 0.872 0.900 0.500 CA 1.440 11 residues pruned to eliminate duplicates Z: 10 7.137 1.752 -0.169 0.876 0.889 0.667 CB 1.337 8 residues pruned to eliminate duplicates Z: 31 31.338 2.016 0.909 0.495 1.000 0.700 CB 1.494 31 residues pruned to eliminate duplicates Z: 32 33.973 2.052 0.717 0.620 1.000 0.677 CB 1.547 32 residues pruned to eliminate duplicates Z: 9 12.591 1.727 0.645 0.714 1.000 0.500 CB 1.291 8 residues pruned to eliminate duplicates Z: 18 12.096 1.863 0.298 0.610 0.882 0.647 CB 1.239 19 residues pruned to eliminate duplicates Z: 26 22.536 2.101 0.563 0.541 0.880 0.600 CB 1.497 26 residues pruned to eliminate duplicates Z: 64 35.592 2.025 0.569 0.523 0.921 0.651 CB 1.499 65 residues pruned to eliminate duplicates Z: 24 26.136 2.134 0.712 0.555 0.957 0.739 CB 1.477 24 residues pruned to eliminate duplicates Z: 25 29.829 2.093 0.799 0.540 1.000 0.792 CA 1.555 25 residues pruned to eliminate duplicates Z: 9 16.205 1.891 0.929 0.919 1.000 1.000 CA 1.107 9 residues pruned to eliminate duplicates Z: 7 4.215 1.791 -0.105 0.542 0.833 0.667 O 1.235 Z: 10 12.962 2.032 0.109 0.918 1.000 0.667 CA 1.352 10 residues pruned to eliminate duplicates Z: 9 13.047 2.213 0.132 0.850 1.000 0.750 CA 1.364 9 residues pruned to eliminate duplicates Z: 9 14.565 1.773 1.106 0.911 0.875 0.750 CB 1.117 9 residues pruned to eliminate duplicates Z: 8 4.688 1.553 0.222 0.572 1.000 0.571 CA 0.871 Z: 8 14.715 1.949 0.802 0.864 1.000 0.857 CB 1.160 8 residues pruned to eliminate duplicates Z: 36 25.676 1.907 0.626 0.498 1.000 0.543 CB 1.401 35 residues pruned to eliminate duplicates Z: 31 30.938 2.066 0.643 0.637 0.967 0.767 CA 1.514 31 residues pruned to eliminate duplicates Z: 7 4.991 1.517 0.237 0.790 1.000 0.833 CA 0.842 7 residues pruned to eliminate duplicates Z: 62 41.703 2.055 0.673 0.531 0.984 0.721 CB 1.532 62 residues pruned to eliminate duplicates Z: 10 3.992 1.531 0.405 0.330 0.667 0.556 CB 1.118 10 residues pruned to eliminate duplicates Z: 9 6.076 1.876 0.418 0.355 0.750 0.625 N 1.260 Z: 11 15.926 2.016 0.350 0.900 1.000 0.700 CA 1.321 11 residues pruned to eliminate duplicates Z: 11 3.687 1.436 0.202 0.480 0.700 0.300 N 0.985 11 residues pruned to eliminate duplicates Z: 11 22.022 2.032 0.651 0.920 1.000 0.700 CA 1.463 11 residues pruned to eliminate duplicates Z: 19 17.212 1.981 0.551 0.510 0.833 0.667 CA 1.568 19 residues pruned to eliminate duplicates Z: 19 10.074 1.685 0.384 0.460 0.944 0.611 CB 1.124 19 residues pruned to eliminate duplicates Z: 32 21.502 2.016 0.565 0.476 0.903 0.581 CB 1.388 32 residues pruned to eliminate duplicates Z: 21 26.139 2.050 0.830 0.576 0.950 0.700 CB 1.524 21 residues pruned to eliminate duplicates Z: 6 6.594 1.774 0.193 0.616 0.800 0.800 CB 1.561 Z: 11 10.607 1.840 0.061 0.799 1.000 0.800 CA 1.322 11 residues pruned to eliminate duplicates Z: 51 29.305 2.092 0.564 0.515 0.920 0.600 CB 1.356 51 residues pruned to eliminate duplicates Z: 9 17.415 2.228 0.425 0.878 1.000 0.375 CB 1.406 9 residues pruned to eliminate duplicates Z: 11 14.185 2.085 0.439 0.545 1.000 0.800 CA 1.430 11 residues pruned to eliminate duplicates Z: 11 12.255 1.783 0.841 0.826 1.000 0.700 CB 0.890 11 residues pruned to eliminate duplicates Z: 77 35.007 1.970 0.639 0.466 0.908 0.566 CB 1.417 58 residues pruned to eliminate duplicates Z: 13 12.892 1.852 0.647 0.480 0.917 0.667 CB 1.358 13 residues pruned to eliminate duplicates Z: 24 26.718 2.065 0.800 0.576 0.957 0.826 CA 1.456 24 residues pruned to eliminate duplicates Z: 19 10.816 1.836 0.416 0.567 0.778 0.611 CB 1.181 19 residues pruned to eliminate duplicates Z: 43 31.377 2.007 0.561 0.583 0.976 0.714 CA 1.462 45 residues pruned to eliminate duplicates Z: 31 34.505 2.060 0.828 0.625 0.967 0.700 CB 1.538 31 residues pruned to eliminate duplicates Z: 10 7.763 1.742 0.134 0.621 1.000 0.778 CB 1.168 Z: 30 27.294 2.006 0.641 0.602 1.000 0.621 CA 1.397 30 residues pruned to eliminate duplicates Z: 37 23.669 1.976 0.661 0.449 0.944 0.583 CB 1.341 37 residues pruned to eliminate duplicates Z: 11 10.540 1.750 0.201 0.868 1.000 0.700 CB 1.160 10 residues pruned to eliminate duplicates Z: 8 10.739 1.928 0.942 0.623 0.857 0.429 CB 1.126 Z: 10 11.984 1.929 0.341 0.766 1.000 0.889 CA 1.220 Z: 10 21.394 2.073 0.599 0.909 1.000 0.778 CA 1.526 10 residues pruned to eliminate duplicates Z: 9 8.880 1.880 0.252 0.515 1.000 0.750 CB 1.314 9 residues pruned to eliminate duplicates Z: 12 9.721 1.992 0.571 0.474 0.818 0.545 CB 1.175 12 residues pruned to eliminate duplicates Z: 10 10.904 1.651 0.545 0.703 1.000 0.667 CB 1.184 10 residues pruned to eliminate duplicates Z: 69 39.880 2.034 0.621 0.547 0.956 0.750 CB 1.466 69 residues pruned to eliminate duplicates 6 1.845 1.386 -0.185 0.603 0.800 0.800 O 0.828 ? Z: 11 21.185 2.021 0.667 0.917 1.000 0.500 CA 1.403 11 residues pruned to eliminate duplicates Z: 15 14.071 2.071 0.451 0.541 0.929 0.643 CB 1.295 15 residues pruned to eliminate duplicates Z: 56 36.568 2.098 0.756 0.529 0.945 0.655 CB 1.376 56 residues pruned to eliminate duplicates Z: 10 8.563 1.789 0.255 0.514 1.000 0.333 CB 1.254 10 residues pruned to eliminate duplicates Z: 23 22.720 2.105 0.535 0.607 0.955 0.818 CB 1.419 23 residues pruned to eliminate duplicates Z: 6 3.638 1.439 -0.118 0.778 1.000 1.000 CB 1.003 6 residues pruned to eliminate duplicates Z: 45 23.250 1.983 0.535 0.479 0.886 0.568 CB 1.328 45 residues pruned to eliminate duplicates Z: 9 7.057 1.873 0.376 0.432 0.875 0.500 CB 1.187 9 residues pruned to eliminate duplicates Z: 12 19.772 1.943 0.720 0.849 1.000 0.818 CA 1.322 12 residues pruned to eliminate duplicates Z: 10 18.551 2.076 0.446 0.925 1.000 0.778 CA 1.445 10 residues pruned to eliminate duplicates Z: 20 20.832 1.980 0.941 0.549 0.789 0.632 CA 1.501 28 residues pruned to eliminate duplicates Z: 10 16.749 2.023 0.531 0.876 1.000 0.556 CB 1.311 10 residues pruned to eliminate duplicates Z: 40 25.765 2.070 0.754 0.471 0.846 0.538 CB 1.384 40 residues pruned to eliminate duplicates Z: 18 18.904 2.058 0.337 0.585 1.000 0.706 CA 1.535 18 residues pruned to eliminate duplicates Z: 11 14.275 1.962 0.204 0.874 1.000 0.800 CA 1.391 11 residues pruned to eliminate duplicates Z: 82 43.269 2.057 0.675 0.544 0.951 0.691 CB 1.405 82 residues pruned to eliminate duplicates Z: 6 7.607 1.749 0.510 0.686 1.000 1.000 CB 1.086 6 residues pruned to eliminate duplicates Z: 6 5.702 1.750 0.424 0.567 0.800 0.600 CA 1.199 6 residues pruned to eliminate duplicates Z: 41 28.825 2.091 0.670 0.463 0.925 0.550 CB 1.466 41 residues pruned to eliminate duplicates Z: 6 7.150 1.934 -0.115 0.773 1.000 0.600 CB 1.468 5 residues pruned to eliminate duplicates Z: 23 25.511 2.134 0.770 0.574 0.909 0.636 CB 1.475 23 residues pruned to eliminate duplicates Z: 9 9.942 1.759 0.166 0.853 0.875 0.875 CB 1.448 9 residues pruned to eliminate duplicates Z: 22 16.948 1.845 0.465 0.462 0.905 0.571 CB 1.571 22 residues pruned to eliminate duplicates Z: 10 12.568 1.798 0.995 0.579 0.889 0.778 CA 1.218 10 residues pruned to eliminate duplicates Z: 11 16.104 1.996 0.663 0.816 0.900 0.400 CA 1.295 11 residues pruned to eliminate duplicates Z: 11 11.314 1.734 0.129 0.911 1.000 1.000 CB 1.295 11 residues pruned to eliminate duplicates Z: 6 18.375 1.944 1.011 0.747 1.000 1.000 O 1.685 6 residues pruned to eliminate duplicates Z: 25 18.482 1.811 0.770 0.585 0.917 0.625 CB 1.183 25 residues pruned to eliminate duplicates Z: 10 9.393 1.610 0.111 0.845 1.000 0.556 CA 1.301 9 residues pruned to eliminate duplicates Z: 21 15.142 2.022 0.339 0.496 0.900 0.700 CB 1.396 21 residues pruned to eliminate duplicates Z: 16 16.630 1.979 0.515 0.547 1.000 0.600 CB 1.368 16 residues pruned to eliminate duplicates Z: 9 11.449 2.215 0.020 0.881 1.000 0.875 CA 1.298 9 residues pruned to eliminate duplicates Z: 8 3.903 1.619 0.256 0.393 0.857 0.571 N 0.948 5 residues pruned to eliminate duplicates Z: 6 7.635 1.863 0.000 0.778 1.000 0.600 O 1.434 7 residues pruned to eliminate duplicates Z: 35 28.592 2.040 0.633 0.541 0.941 0.588 CA 1.502 35 residues pruned to eliminate duplicates Z: 7 5.697 1.617 0.533 0.378 1.000 0.667 CB 1.068 Z: 11 20.217 2.008 0.553 0.923 1.000 0.800 CA 1.441 11 residues pruned to eliminate duplicates Z: 47 27.605 1.995 0.531 0.577 0.935 0.652 CB 1.324 47 residues pruned to eliminate duplicates Z: 12 9.731 1.655 0.178 0.908 1.000 0.364 CB 1.069 12 residues pruned to eliminate duplicates Z: 11 18.304 1.873 0.648 0.925 1.000 1.000 CA 1.316 11 residues pruned to eliminate duplicates Z: 33 32.839 2.068 0.822 0.585 0.969 0.750 CB 1.467 33 residues pruned to eliminate duplicates Z: 60 31.839 1.977 0.577 0.532 0.932 0.695 CB 1.382 80 residues pruned to eliminate duplicates Z: 7 2.882 1.421 0.281 0.458 0.667 0.500 N 1.012 7 residues pruned to eliminate duplicates Z: 10 21.072 2.073 0.743 0.907 1.000 0.889 CA 1.382 10 residues pruned to eliminate duplicates Z: 11 10.845 1.957 0.805 0.528 0.900 0.500 CB 1.049 17 residues pruned to eliminate duplicates Z: 10 8.474 1.750 0.069 0.818 0.889 0.444 CB 1.288 Z: 11 11.621 1.904 0.253 0.818 0.900 0.500 CA 1.298 11 residues pruned to eliminate duplicates Z: 14 8.957 1.822 0.569 0.431 0.769 0.462 CB 1.214 14 residues pruned to eliminate duplicates Z: 9 10.801 1.767 0.143 0.868 1.000 0.750 CB 1.381 9 residues pruned to eliminate duplicates Z: 16 18.338 2.035 0.511 0.498 1.000 0.733 CA 1.542 16 residues pruned to eliminate duplicates Z: 30 34.530 2.117 0.675 0.616 1.000 0.759 CA 1.620 30 residues pruned to eliminate duplicates Z: 44 33.466 2.061 0.778 0.548 0.953 0.605 CB 1.394 44 residues pruned to eliminate duplicates Z: 14 14.024 1.976 0.275 0.573 1.000 0.615 CA 1.439 14 residues pruned to eliminate duplicates Z: 6 8.506 1.568 0.442 0.782 1.000 0.600 CA 1.312 6 residues pruned to eliminate duplicates Z: 29 28.660 2.083 0.735 0.616 1.000 0.679 CB 1.343 29 residues pruned to eliminate duplicates Z: 28 21.895 2.081 0.667 0.494 0.889 0.741 CB 1.374 28 residues pruned to eliminate duplicates Z: 10 15.021 2.140 0.187 0.887 1.000 0.778 CA 1.421 10 residues pruned to eliminate duplicates Z: 9 19.472 1.885 1.055 0.918 1.000 0.875 CA 1.253 9 residues pruned to eliminate duplicates Z: 6 5.647 1.715 -0.102 0.626 1.000 0.600 N 1.456 6 residues pruned to eliminate duplicates Z: 57 44.058 2.077 0.794 0.553 0.982 0.714 CA 1.528 57 residues pruned to eliminate duplicates Z: 7 7.648 1.892 0.625 0.499 1.000 0.667 CB 1.017 7 residues pruned to eliminate duplicates Z: 43 24.694 1.974 0.711 0.497 0.905 0.524 CB 1.251 43 residues pruned to eliminate duplicates Z: 12 8.198 1.891 0.205 0.413 0.818 0.545 CB 1.451 12 residues pruned to eliminate duplicates Z: 6 4.631 1.779 -0.102 0.574 1.000 0.800 CA 1.207 6 residues pruned to eliminate duplicates Z: 11 10.955 1.685 0.085 0.882 1.000 0.900 CB 1.371 10 residues pruned to eliminate duplicates Z: 10 14.254 2.080 0.270 0.910 1.000 0.889 CA 1.276 10 residues pruned to eliminate duplicates Z: 18 18.196 1.897 0.719 0.583 0.882 0.765 CB 1.416 18 residues pruned to eliminate duplicates Z: 98 45.176 2.044 0.665 0.514 0.938 0.619 CB 1.416 98 residues pruned to eliminate duplicates 6 1.565 1.503 -0.034 0.336 0.600 0.600 CA 0.961 ? Z: 12 13.871 2.123 0.357 0.570 0.909 0.545 CB 1.492 12 residues pruned to eliminate duplicates Z: 8 3.747 1.634 -0.011 0.417 0.857 0.429 CB 1.115 8 residues pruned to eliminate duplicates Z: 24 22.605 2.003 0.693 0.551 0.870 0.652 CB 1.521 24 residues pruned to eliminate duplicates Z: 28 20.080 2.037 0.562 0.477 0.926 0.519 CB 1.342 28 residues pruned to eliminate duplicates Z: 18 12.311 1.911 0.442 0.597 0.824 0.471 CB 1.199 9 residues pruned to eliminate duplicates Z: 32 24.789 1.998 0.672 0.491 0.903 0.710 CB 1.489 32 residues pruned to eliminate duplicates Z: 9 15.089 1.844 0.837 0.899 1.000 0.500 CB 1.126 9 residues pruned to eliminate duplicates Z: 45 23.981 1.977 0.550 0.491 0.886 0.500 CB 1.343 45 residues pruned to eliminate duplicates Z: 38 26.789 2.008 0.730 0.558 0.892 0.676 CB 1.343 38 residues pruned to eliminate duplicates Z: 10 19.542 2.055 0.694 0.907 1.000 0.444 CA 1.330 10 residues pruned to eliminate duplicates Z: 88 35.812 1.974 0.609 0.460 0.908 0.506 CB 1.387 88 residues pruned to eliminate duplicates Z: 34 26.731 2.012 0.620 0.502 0.970 0.636 CB 1.470 34 residues pruned to eliminate duplicates Z: 8 4.529 1.860 0.082 0.352 0.857 0.571 CB 1.165 8 residues pruned to eliminate duplicates Z: 10 16.668 2.115 0.693 0.824 0.889 0.778 CA 1.318 10 residues pruned to eliminate duplicates Z: 12 19.250 2.083 0.695 0.594 1.000 0.818 CB 1.502 12 residues pruned to eliminate duplicates Z: 52 31.245 2.006 0.734 0.457 0.902 0.569 CB 1.457 52 residues pruned to eliminate duplicates Z: 9 16.766 1.862 0.792 0.902 1.000 0.750 CB 1.268 9 residues pruned to eliminate duplicates Z: 12 20.793 1.972 0.508 0.880 1.000 0.727 CA 1.528 12 residues pruned to eliminate duplicates Z: 23 29.012 2.185 0.822 0.596 0.955 0.773 CA 1.486 23 residues pruned to eliminate duplicates Z: 32 28.564 2.077 0.661 0.529 0.935 0.710 CA 1.545 31 residues pruned to eliminate duplicates Z: 24 28.173 2.053 0.621 0.631 1.000 0.913 CA 1.561 24 residues pruned to eliminate duplicates Z: 6 4.842 1.590 0.687 0.670 0.800 0.600 CA 0.863 6 residues pruned to eliminate duplicates Z: 8 4.912 1.207 0.412 0.827 1.000 0.571 CA 0.821 8 residues pruned to eliminate duplicates Z: 9 4.944 1.955 0.138 0.334 0.875 0.500 CB 1.076 9 residues pruned to eliminate duplicates Z: 19 20.971 2.031 0.708 0.473 0.944 0.667 CB 1.550 19 residues pruned to eliminate duplicates Z: 9 16.729 1.891 0.887 0.882 1.000 0.750 CB 1.200 9 residues pruned to eliminate duplicates Z: 51 35.708 2.008 0.690 0.544 1.000 0.660 CB 1.426 51 residues pruned to eliminate duplicates Z: 10 11.199 1.920 0.141 0.903 1.000 0.889 CA 1.215 Z: 6 3.366 1.549 -0.017 0.703 1.000 0.800 CB 0.821 Z: 8 4.436 1.952 0.358 0.369 0.714 0.571 CB 1.019 8 residues pruned to eliminate duplicates Z: 24 20.291 2.070 0.361 0.581 0.913 0.826 CB 1.522 24 residues pruned to eliminate duplicates Z: 10 18.373 1.989 0.588 0.765 1.000 1.000 CA 1.533 10 residues pruned to eliminate duplicates Z: 10 12.991 2.071 0.442 0.875 0.778 0.222 CA 1.356 10 residues pruned to eliminate duplicates Z: 24 17.066 1.960 0.578 0.513 0.783 0.609 CB 1.451 24 residues pruned to eliminate duplicates Z: 20 11.673 1.732 0.422 0.470 0.895 0.421 CB 1.254 20 residues pruned to eliminate duplicates Z: 21 27.029 2.208 0.808 0.587 0.950 0.800 CA 1.465 21 residues pruned to eliminate duplicates 6 1.821 1.327 0.550 0.100 0.800 0.400 N 0.824 ? Z: 9 2.909 1.664 0.042 0.262 0.750 0.750 CB 1.037 4 residues pruned to eliminate duplicates Z: 12 4.549 1.562 0.188 0.528 0.909 0.455 CB 0.791 12 residues pruned to eliminate duplicates Z: 6 5.394 1.269 0.518 0.746 1.000 0.800 CA 1.005 6 residues pruned to eliminate duplicates Z: 24 15.811 1.853 0.527 0.397 0.870 0.435 CB 1.494 12 residues pruned to eliminate duplicates Z: 47 25.639 1.907 0.568 0.524 0.913 0.674 CB 1.352 47 residues pruned to eliminate duplicates Z: 7 8.719 1.688 0.821 0.554 0.833 0.667 CA 1.319 7 residues pruned to eliminate duplicates Z: 29 21.640 2.022 0.447 0.508 0.964 0.607 CB 1.438 54 residues pruned to eliminate duplicates Z: 24 20.646 2.048 0.583 0.516 0.913 0.739 CB 1.432 24 residues pruned to eliminate duplicates Z: 14 13.803 1.925 0.516 0.556 0.923 0.692 CB 1.346 14 residues pruned to eliminate duplicates Z: 24 22.396 1.953 0.505 0.549 1.000 0.652 CA 1.516 24 residues pruned to eliminate duplicates Z: 61 43.839 2.030 0.752 0.588 0.967 0.733 CA 1.514 61 residues pruned to eliminate duplicates Z: 22 33.108 2.054 1.027 0.568 1.000 0.857 CB 1.624 22 residues pruned to eliminate duplicates 8 1.174 1.398 0.723 0.282 0.857 0.571 CB 0.275 ? Z: 9 5.901 1.707 0.599 0.474 0.875 0.500 CB 0.897 Using tripeptides from previous cycle as seeds Z: 13 7.695 1.586 0.119 0.701 0.917 0.500 CB 1.137 13 residues pruned to eliminate duplicates Z: 11 8.738 1.770 0.042 0.714 1.000 0.400 CB 1.234 11 residues pruned to eliminate duplicates Z: 9 9.671 1.805 -0.057 0.886 1.000 0.875 CB 1.449 9 residues pruned to eliminate duplicates Z: 11 7.051 1.715 0.029 0.727 1.000 0.500 CB 1.031 11 residues pruned to eliminate duplicates Z: 13 7.583 1.653 0.214 0.635 0.917 0.583 CB 1.048 13 residues pruned to eliminate duplicates Z: 8 7.875 1.691 0.362 0.703 0.857 0.571 CB 1.253 8 residues pruned to eliminate duplicates Z: 12 5.812 1.719 0.204 0.539 0.727 0.364 CB 1.120 12 residues pruned to eliminate duplicates Z: 20 15.067 1.870 0.408 0.610 0.895 0.474 CB 1.322 20 residues pruned to eliminate duplicates Z: 7 9.178 1.637 0.590 0.780 1.000 0.500 CB 1.125 Z: 9 7.917 1.773 0.399 0.599 0.875 0.500 CB 1.174 Z: 10 11.466 1.731 0.488 0.670 1.000 0.778 CB 1.268 19 residues pruned to eliminate duplicates Z: 43 24.561 1.954 0.626 0.496 0.857 0.643 CB 1.397 43 residues pruned to eliminate duplicates Z: 48 36.144 2.118 0.751 0.483 0.936 0.638 CB 1.544 48 residues pruned to eliminate duplicates Z: 55 34.379 2.061 0.745 0.502 0.907 0.685 CB 1.431 55 residues pruned to eliminate duplicates Z: 30 26.597 2.091 0.820 0.493 0.862 0.655 CB 1.516 30 residues pruned to eliminate duplicates Z: 29 29.235 2.013 0.986 0.512 0.964 0.714 CB 1.416 29 residues pruned to eliminate duplicates Z: 58 42.795 2.089 0.706 0.551 0.982 0.649 CB 1.540 58 residues pruned to eliminate duplicates Z: 61 42.959 2.071 0.752 0.535 1.000 0.750 CB 1.477 61 residues pruned to eliminate duplicates Z: 49 39.672 2.042 0.857 0.533 0.958 0.750 CB 1.525 49 residues pruned to eliminate duplicates Z: 39 28.363 2.044 0.655 0.487 0.947 0.658 CB 1.455 39 residues pruned to eliminate duplicates Z: 23 29.957 2.133 1.001 0.487 0.909 0.545 CA 1.668 23 residues pruned to eliminate duplicates Z: 41 32.531 2.051 0.688 0.519 1.000 0.625 CB 1.458 41 residues pruned to eliminate duplicates Z: 60 44.783 2.098 0.731 0.573 0.966 0.678 CB 1.550 60 residues pruned to eliminate duplicates Z: 61 42.216 2.076 0.712 0.555 0.950 0.717 CB 1.531 61 residues pruned to eliminate duplicates Z: 23 32.067 2.161 0.935 0.513 0.955 0.727 CB 1.691 23 residues pruned to eliminate duplicates Z: 31 29.855 2.078 0.744 0.489 1.000 0.567 CB 1.520 31 residues pruned to eliminate duplicates Z: 61 46.529 2.079 0.776 0.563 0.983 0.717 CB 1.558 61 residues pruned to eliminate duplicates Z: 23 31.877 2.100 1.091 0.536 0.955 0.818 CA 1.565 23 residues pruned to eliminate duplicates Z: 29 30.189 2.120 0.739 0.501 1.000 0.750 CB 1.545 29 residues pruned to eliminate duplicates Z: 23 31.159 2.161 0.921 0.521 0.909 0.773 CA 1.723 23 residues pruned to eliminate duplicates Z: 63 44.424 2.035 0.784 0.564 1.000 0.677 CB 1.461 62 residues pruned to eliminate duplicates Z: 6 4.095 1.241 0.740 0.379 1.000 1.000 CA 0.965 6 residues pruned to eliminate duplicates Z: 62 42.579 2.043 0.732 0.556 0.967 0.639 CB 1.509 62 residues pruned to eliminate duplicates Z: 62 42.075 2.061 0.771 0.568 0.951 0.689 CB 1.454 62 residues pruned to eliminate duplicates Z: 30 21.298 1.988 0.654 0.424 0.966 0.621 CB 1.347 30 residues pruned to eliminate duplicates Z: 37 27.202 2.052 0.717 0.500 0.944 0.722 CB 1.362 37 residues pruned to eliminate duplicates Z: 8 3.273 1.628 0.339 0.513 0.857 0.714 CB 0.654 8 residues pruned to eliminate duplicates Z: 39 30.657 2.002 0.561 0.577 1.000 0.684 CA 1.477 39 residues pruned to eliminate duplicates Z: 7 5.599 1.835 0.321 0.577 1.000 0.833 CB 0.876 7 residues pruned to eliminate duplicates Z: 37 32.336 2.058 0.583 0.615 1.000 0.806 CA 1.484 37 residues pruned to eliminate duplicates Z: 38 33.837 2.028 0.662 0.631 1.000 0.784 CA 1.459 38 residues pruned to eliminate duplicates Z: 61 47.641 2.074 0.768 0.584 1.000 0.683 CA 1.548 61 residues pruned to eliminate duplicates Z: 93 53.435 2.077 0.723 0.565 0.957 0.739 CB 1.529 94 residues pruned to eliminate duplicates Z: 6 4.026 1.569 0.180 0.332 1.000 0.200 CA 1.169 6 residues pruned to eliminate duplicates Z: 30 33.384 2.124 0.728 0.629 0.966 0.828 CA 1.549 37 residues pruned to eliminate duplicates Z: 6 7.458 1.570 0.945 0.415 1.000 0.800 CB 1.193 Z: 8 4.626 1.649 0.250 0.425 0.714 0.429 CB 1.284 8 residues pruned to eliminate duplicates Z: 37 25.723 1.962 0.594 0.537 0.972 0.667 CB 1.361 37 residues pruned to eliminate duplicates Z: 31 32.143 2.064 0.722 0.663 0.967 0.700 CB 1.469 37 residues pruned to eliminate duplicates Z: 13 17.036 1.988 0.539 0.696 0.917 0.583 CA 1.466 13 residues pruned to eliminate duplicates Z: 32 32.726 2.054 0.664 0.628 0.968 0.871 CA 1.575 32 residues pruned to eliminate duplicates Z: 34 29.552 2.071 0.703 0.542 0.939 0.636 CB 1.490 34 residues pruned to eliminate duplicates Z: 30 35.717 2.110 0.828 0.606 0.966 0.793 CA 1.611 30 residues pruned to eliminate duplicates Z: 32 35.846 2.071 0.780 0.618 1.000 0.774 CB 1.562 32 residues pruned to eliminate duplicates Z: 33 32.324 2.091 0.702 0.579 0.969 0.719 CB 1.537 33 residues pruned to eliminate duplicates Z: 12 21.215 1.998 0.900 0.912 0.909 0.636 CA 1.313 12 residues pruned to eliminate duplicates Z: 32 33.539 2.094 0.792 0.581 0.968 0.645 CB 1.534 32 residues pruned to eliminate duplicates Z: 33 30.924 2.057 0.807 0.574 0.938 0.625 CB 1.460 33 residues pruned to eliminate duplicates Z: 30 36.847 2.118 0.797 0.653 1.000 0.655 CB 1.558 30 residues pruned to eliminate duplicates Z: 32 28.857 2.054 0.747 0.586 0.935 0.839 CB 1.421 32 residues pruned to eliminate duplicates Z: 32 32.207 2.070 0.757 0.585 0.968 0.742 CB 1.515 32 residues pruned to eliminate duplicates Z: 31 35.125 2.100 0.773 0.591 1.000 0.667 CA 1.579 31 residues pruned to eliminate duplicates Z: 31 34.738 2.070 0.749 0.644 0.967 0.867 CA 1.584 31 residues pruned to eliminate duplicates Z: 34 31.739 2.034 0.731 0.609 0.970 0.818 CB 1.459 34 residues pruned to eliminate duplicates Z: 32 34.218 2.075 0.846 0.610 0.968 0.710 CB 1.494 32 residues pruned to eliminate duplicates Z: 32 31.039 2.103 0.674 0.585 0.968 0.677 CB 1.508 32 residues pruned to eliminate duplicates Z: 29 33.112 2.111 0.704 0.627 1.000 0.643 CB 1.543 29 residues pruned to eliminate duplicates Z: 32 31.450 2.097 0.725 0.564 0.968 0.677 CB 1.517 32 residues pruned to eliminate duplicates Z: 31 33.262 2.089 0.799 0.576 1.000 0.600 CB 1.502 31 residues pruned to eliminate duplicates Z: 31 36.685 2.098 0.791 0.615 1.000 0.700 CA 1.599 31 residues pruned to eliminate duplicates Z: 33 29.084 2.042 0.686 0.564 0.938 0.562 CB 1.498 33 residues pruned to eliminate duplicates Z: 26 19.874 2.041 0.467 0.459 0.960 0.640 CA 1.442 26 residues pruned to eliminate duplicates Z: 13 6.598 1.767 0.516 0.370 0.667 0.417 CB 1.226 10 residues pruned to eliminate duplicates Z: 6 3.008 1.449 0.506 0.390 0.800 0.600 CA 0.865 6 residues pruned to eliminate duplicates Z: 24 25.226 2.135 0.698 0.522 0.957 0.652 CA 1.484 36 residues pruned to eliminate duplicates Z: 24 27.802 2.191 0.684 0.527 1.000 0.696 CA 1.529 24 residues pruned to eliminate duplicates Z: 26 25.582 2.054 0.735 0.510 0.920 0.640 CB 1.545 26 residues pruned to eliminate duplicates Z: 46 41.395 2.116 0.842 0.518 0.978 0.733 CA 1.589 54 residues pruned to eliminate duplicates Z: 7 5.638 1.627 0.435 0.408 1.000 0.833 CA 1.087 7 residues pruned to eliminate duplicates Z: 23 24.181 2.143 0.621 0.538 1.000 0.864 CA 1.430 23 residues pruned to eliminate duplicates Z: 24 28.718 2.159 0.809 0.540 1.000 0.652 CA 1.473 24 residues pruned to eliminate duplicates Z: 23 28.153 2.172 0.697 0.600 1.000 0.864 CA 1.480 23 residues pruned to eliminate duplicates Z: 25 24.196 2.093 0.587 0.536 1.000 0.667 CA 1.435 25 residues pruned to eliminate duplicates Z: 25 28.562 2.144 0.703 0.552 1.000 0.667 CA 1.518 25 residues pruned to eliminate duplicates Z: 26 25.529 2.072 0.814 0.513 0.960 0.560 CA 1.397 26 residues pruned to eliminate duplicates Z: 24 24.253 2.072 0.603 0.521 0.913 0.696 CA 1.634 24 residues pruned to eliminate duplicates Z: 23 28.483 2.200 0.739 0.594 0.955 0.727 CA 1.520 23 residues pruned to eliminate duplicates Z: 24 27.383 2.138 0.783 0.596 1.000 0.652 CA 1.367 24 residues pruned to eliminate duplicates Z: 25 25.473 2.073 0.618 0.576 1.000 0.625 CA 1.441 25 residues pruned to eliminate duplicates Z: 24 26.409 2.143 0.781 0.567 0.957 0.739 CA 1.415 24 residues pruned to eliminate duplicates Z: 92 52.824 2.064 0.780 0.545 0.967 0.703 CB 1.492 92 residues pruned to eliminate duplicates Z: 24 27.560 2.149 0.728 0.577 1.000 0.739 CA 1.437 24 residues pruned to eliminate duplicates Z: 28 27.294 2.146 0.792 0.493 0.926 0.630 CB 1.485 29 residues pruned to eliminate duplicates Z: 7 6.120 1.499 1.036 0.507 1.000 0.667 CA 0.813 7 residues pruned to eliminate duplicates Z: 10 11.957 2.170 0.659 0.475 0.889 0.667 CB 1.277 10 residues pruned to eliminate duplicates Z: 10 14.397 2.181 0.667 0.508 1.000 0.778 CB 1.310 10 residues pruned to eliminate duplicates Z: 11 16.008 2.103 0.842 0.514 1.000 0.600 CB 1.289 10 residues pruned to eliminate duplicates Z: 6 2.660 1.633 0.212 0.275 1.000 0.400 CA 0.776 6 residues pruned to eliminate duplicates Z: 58 32.050 2.054 0.649 0.535 0.877 0.596 CB 1.381 58 residues pruned to eliminate duplicates Z: 23 21.241 2.143 0.762 0.425 0.909 0.591 CB 1.426 23 residues pruned to eliminate duplicates Z: 45 28.226 2.055 0.647 0.548 0.864 0.614 CB 1.389 45 residues pruned to eliminate duplicates Z: 57 35.089 2.039 0.800 0.509 0.911 0.571 CB 1.391 57 residues pruned to eliminate duplicates Z: 15 21.223 2.143 0.857 0.507 0.857 0.714 CA 1.653 15 residues pruned to eliminate duplicates Z: 27 24.245 2.109 0.666 0.520 0.923 0.654 CB 1.437 27 residues pruned to eliminate duplicates Z: 25 19.947 2.063 0.652 0.465 0.875 0.667 CB 1.415 25 residues pruned to eliminate duplicates Z: 41 26.734 2.106 0.560 0.488 0.925 0.550 CB 1.409 41 residues pruned to eliminate duplicates Z: 28 21.975 2.057 0.669 0.487 0.852 0.556 CB 1.465 28 residues pruned to eliminate duplicates Z: 57 32.659 2.083 0.604 0.529 0.946 0.536 CB 1.341 57 residues pruned to eliminate duplicates Z: 27 22.085 2.111 0.503 0.488 0.923 0.577 CB 1.496 27 residues pruned to eliminate duplicates Z: 26 23.240 2.124 0.597 0.490 0.920 0.600 CB 1.504 26 residues pruned to eliminate duplicates Z: 42 24.739 2.046 0.625 0.443 0.878 0.561 CB 1.404 42 residues pruned to eliminate duplicates Z: 40 25.374 2.100 0.583 0.457 0.872 0.513 CB 1.466 40 residues pruned to eliminate duplicates Z: 34 24.117 2.012 0.645 0.518 0.879 0.485 CB 1.417 34 residues pruned to eliminate duplicates Z: 53 30.969 2.073 0.614 0.506 0.962 0.538 CB 1.326 53 residues pruned to eliminate duplicates Z: 12 12.798 2.132 0.275 0.557 0.909 0.636 CB 1.478 12 residues pruned to eliminate duplicates Z: 30 24.591 2.088 0.597 0.582 0.931 0.655 CB 1.359 30 residues pruned to eliminate duplicates Z: 28 13.815 1.939 0.349 0.444 0.852 0.444 CB 1.265 28 residues pruned to eliminate duplicates Z: 38 28.459 2.141 0.625 0.497 0.892 0.568 CB 1.512 38 residues pruned to eliminate duplicates Z: 31 23.156 2.053 0.533 0.581 0.900 0.633 CB 1.382 31 residues pruned to eliminate duplicates Z: 27 19.591 2.093 0.622 0.432 0.808 0.538 CB 1.504 27 residues pruned to eliminate duplicates Z: 39 25.462 2.083 0.672 0.447 0.895 0.605 CB 1.399 39 residues pruned to eliminate duplicates Z: 45 32.195 2.061 0.722 0.522 0.909 0.614 CB 1.471 45 residues pruned to eliminate duplicates Z: 24 13.400 1.852 0.624 0.413 0.870 0.391 CB 1.169 24 residues pruned to eliminate duplicates Z: 32 25.509 2.031 0.787 0.559 0.935 0.516 CB 1.275 32 residues pruned to eliminate duplicates Z: 56 33.011 2.021 0.781 0.520 0.909 0.582 CB 1.334 56 residues pruned to eliminate duplicates Z: 45 28.470 2.032 0.670 0.531 0.909 0.545 CB 1.350 45 residues pruned to eliminate duplicates Z: 44 34.131 2.121 0.761 0.568 0.953 0.581 CB 1.369 44 residues pruned to eliminate duplicates Z: 29 26.065 2.039 0.676 0.604 0.964 0.464 CB 1.355 29 residues pruned to eliminate duplicates Z: 56 35.789 2.099 0.749 0.560 0.927 0.564 CB 1.338 56 residues pruned to eliminate duplicates Z: 28 27.337 2.010 0.877 0.617 0.963 0.630 CB 1.296 28 residues pruned to eliminate duplicates Z: 54 34.693 2.093 0.795 0.500 0.925 0.585 CB 1.373 54 residues pruned to eliminate duplicates Z: 44 34.126 2.069 0.840 0.535 0.953 0.581 CB 1.386 44 residues pruned to eliminate duplicates Z: 56 36.397 2.108 0.755 0.542 0.945 0.582 CB 1.347 56 residues pruned to eliminate duplicates Z: 56 37.544 2.101 0.768 0.513 0.945 0.491 CB 1.423 56 residues pruned to eliminate duplicates Z: 28 27.047 2.075 0.779 0.609 0.963 0.444 CB 1.320 28 residues pruned to eliminate duplicates Z: 11 9.223 1.938 0.798 0.412 0.800 0.500 CB 1.147 11 residues pruned to eliminate duplicates Z: 8 10.799 2.108 0.566 0.555 0.857 0.571 CB 1.367 8 residues pruned to eliminate duplicates Z: 7 14.815 2.247 0.732 0.612 1.000 0.833 CB 1.398 7 residues pruned to eliminate duplicates Z: 45 26.210 2.012 0.645 0.493 0.932 0.545 CB 1.290 45 residues pruned to eliminate duplicates Z: 68 37.469 2.065 0.699 0.540 0.881 0.597 CB 1.425 68 residues pruned to eliminate duplicates Z: 64 31.159 2.030 0.693 0.456 0.905 0.476 CB 1.320 64 residues pruned to eliminate duplicates Z: 51 36.126 2.047 0.814 0.511 0.940 0.560 CB 1.447 51 residues pruned to eliminate duplicates Z: 53 36.961 2.067 0.684 0.588 0.962 0.615 CB 1.408 53 residues pruned to eliminate duplicates Z: 69 35.146 2.049 0.669 0.506 0.897 0.588 CB 1.381 69 residues pruned to eliminate duplicates Z: 24 22.714 2.109 0.468 0.581 0.913 0.826 CB 1.550 24 residues pruned to eliminate duplicates Z: 8 10.368 1.836 0.940 0.493 0.714 0.571 CB 1.551 8 residues pruned to eliminate duplicates Z: 24 21.721 2.088 0.477 0.545 0.870 0.783 CB 1.617 24 residues pruned to eliminate duplicates Z: 25 23.172 2.055 0.573 0.548 0.917 0.833 CB 1.523 25 residues pruned to eliminate duplicates Z: 68 37.638 2.093 0.610 0.513 0.925 0.612 CB 1.455 68 residues pruned to eliminate duplicates Z: 23 26.933 2.146 0.633 0.601 0.955 0.818 CB 1.558 23 residues pruned to eliminate duplicates Z: 24 21.675 2.082 0.416 0.586 0.913 0.739 CB 1.545 24 residues pruned to eliminate duplicates Z: 25 21.989 2.054 0.434 0.539 0.958 0.667 CB 1.530 25 residues pruned to eliminate duplicates Z: 17 15.376 2.092 0.160 0.568 1.000 0.875 CB 1.484 17 residues pruned to eliminate duplicates Z: 25 22.845 2.042 0.502 0.599 0.958 0.833 CB 1.445 25 residues pruned to eliminate duplicates Z: 24 23.626 2.095 0.483 0.597 0.957 0.870 CB 1.511 24 residues pruned to eliminate duplicates Z: 108 44.673 2.053 0.672 0.488 0.907 0.626 CB 1.406 108 residues pruned to eliminate duplicates Z: 24 25.086 2.106 0.618 0.573 0.913 0.739 CB 1.567 24 residues pruned to eliminate duplicates Z: 24 23.853 2.080 0.545 0.605 0.957 0.739 CB 1.465 24 residues pruned to eliminate duplicates Z: 25 20.421 2.064 0.407 0.549 0.917 0.708 CB 1.492 25 residues pruned to eliminate duplicates Z: 68 35.372 2.052 0.720 0.518 0.866 0.627 CB 1.389 68 residues pruned to eliminate duplicates Z: 68 38.579 2.066 0.603 0.541 0.940 0.687 CB 1.454 68 residues pruned to eliminate duplicates Z: 52 32.396 2.031 0.659 0.571 0.922 0.667 CB 1.365 52 residues pruned to eliminate duplicates Z: 23 16.939 1.961 0.452 0.447 0.909 0.682 CB 1.473 23 residues pruned to eliminate duplicates Z: 24 22.520 2.060 0.462 0.566 0.957 0.652 CB 1.529 24 residues pruned to eliminate duplicates Z: 25 19.759 2.063 0.432 0.553 0.875 0.708 CB 1.481 25 residues pruned to eliminate duplicates Z: 26 24.897 2.004 0.803 0.494 0.920 0.640 CB 1.506 26 residues pruned to eliminate duplicates Z: 71 29.559 2.005 0.484 0.477 0.857 0.586 CB 1.418 71 residues pruned to eliminate duplicates Z: 59 30.325 1.967 0.578 0.493 0.897 0.603 CB 1.440 59 residues pruned to eliminate duplicates Z: 94 44.574 2.074 0.716 0.501 0.903 0.591 CB 1.436 94 residues pruned to eliminate duplicates Z: 54 29.850 2.024 0.689 0.484 0.849 0.547 CB 1.437 54 residues pruned to eliminate duplicates Z: 70 33.829 2.004 0.555 0.481 0.928 0.580 CB 1.436 70 residues pruned to eliminate duplicates Z: 48 28.975 2.017 0.599 0.496 0.915 0.638 CB 1.439 48 residues pruned to eliminate duplicates Z: 65 30.053 1.987 0.566 0.468 0.906 0.578 CB 1.376 65 residues pruned to eliminate duplicates Z: 65 33.940 1.991 0.602 0.530 0.922 0.641 CB 1.401 65 residues pruned to eliminate duplicates Z: 40 25.316 1.951 0.578 0.481 0.974 0.641 CB 1.377 40 residues pruned to eliminate duplicates Z: 23 25.080 2.003 0.713 0.505 1.000 0.636 CB 1.550 23 residues pruned to eliminate duplicates Z: 49 32.282 2.047 0.531 0.544 0.917 0.688 CB 1.553 49 residues pruned to eliminate duplicates Z: 30 23.596 1.986 0.639 0.472 0.897 0.655 CB 1.546 30 residues pruned to eliminate duplicates Z: 23 17.450 1.980 0.455 0.469 0.909 0.727 CB 1.466 23 residues pruned to eliminate duplicates Z: 18 20.322 2.012 0.716 0.539 0.882 0.706 CB 1.557 18 residues pruned to eliminate duplicates Z: 16 17.719 2.013 0.672 0.509 0.933 0.800 CB 1.443 16 residues pruned to eliminate duplicates Z: 31 23.473 1.915 0.582 0.504 0.967 0.667 CB 1.457 31 residues pruned to eliminate duplicates Z: 22 21.234 2.042 0.670 0.518 0.905 0.762 CB 1.475 22 residues pruned to eliminate duplicates Z: 31 22.517 1.951 0.579 0.459 0.933 0.633 CB 1.490 31 residues pruned to eliminate duplicates Z: 29 25.984 2.001 0.745 0.508 0.929 0.607 CB 1.503 29 residues pruned to eliminate duplicates Z: 64 33.627 1.987 0.547 0.515 0.937 0.619 CB 1.451 64 residues pruned to eliminate duplicates Z: 40 26.103 1.989 0.648 0.442 0.949 0.538 CB 1.427 40 residues pruned to eliminate duplicates Z: 21 21.714 2.007 0.666 0.506 0.900 0.700 CA 1.604 21 residues pruned to eliminate duplicates Z: 54 28.701 1.977 0.533 0.492 0.887 0.623 CB 1.479 54 residues pruned to eliminate duplicates Z: 68 34.248 1.934 0.621 0.497 0.940 0.657 CB 1.424 68 residues pruned to eliminate duplicates Z: 53 31.460 2.020 0.592 0.525 0.885 0.731 CB 1.496 53 residues pruned to eliminate duplicates Z: 37 17.997 1.898 0.529 0.365 0.833 0.528 CB 1.435 37 residues pruned to eliminate duplicates Z: 34 21.586 1.888 0.577 0.470 0.970 0.697 CB 1.341 34 residues pruned to eliminate duplicates Z: 69 39.810 2.052 0.655 0.503 0.941 0.544 CB 1.506 69 residues pruned to eliminate duplicates Z: 95 39.437 2.009 0.603 0.503 0.894 0.596 CB 1.408 95 residues pruned to eliminate duplicates Z: 41 22.060 1.898 0.512 0.470 0.925 0.550 CB 1.354 41 residues pruned to eliminate duplicates Z: 64 33.138 1.969 0.608 0.518 0.921 0.667 CB 1.407 64 residues pruned to eliminate duplicates Z: 61 32.862 2.026 0.592 0.520 0.900 0.633 CB 1.432 61 residues pruned to eliminate duplicates Z: 12 8.232 1.779 0.480 0.509 0.909 0.364 CB 1.028 12 residues pruned to eliminate duplicates Z: 15 8.837 1.667 0.596 0.402 0.929 0.500 CB 1.059 15 residues pruned to eliminate duplicates Z: 11 9.862 1.802 0.459 0.556 0.900 0.500 CB 1.247 11 residues pruned to eliminate duplicates Z: 11 13.427 1.802 0.697 0.586 1.000 0.600 CB 1.279 11 residues pruned to eliminate duplicates Z: 11 10.716 1.792 0.508 0.596 0.900 0.500 CB 1.272 11 residues pruned to eliminate duplicates Z: 9 12.000 1.941 0.580 0.496 1.000 0.625 CB 1.389 9 residues pruned to eliminate duplicates Z: 10 12.894 1.911 0.553 0.568 1.000 0.778 CB 1.356 10 residues pruned to eliminate duplicates 233 residues left after pruning, divided into chains as follows: A: 20 B: 92 C: 121 CC for partial structure against native data = 41.07 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.402, Connect. = 0.692 for dens.mod. cycle 1 = 0.300, Contrast = 0.453, Connect. = 0.719 for dens.mod. cycle 2 = 0.300, Contrast = 0.544, Connect. = 0.753 for dens.mod. cycle 3 = 0.300, Contrast = 0.550, Connect. = 0.753 for dens.mod. cycle 4 = 0.300, Contrast = 0.559, Connect. = 0.755 for dens.mod. cycle 5 = 0.300, Contrast = 0.563, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.569, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.572, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.575, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.576, Connect. = 0.761 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.37 - 3.46 - 3.01 - 2.73 - 2.54 - 2.38 - 2.26 - 2.16 - 2.08 - 2.01 0.689 0.722 0.683 0.659 0.602 0.625 0.617 0.572 0.540 0.479 0.840 0.872 0.846 0.818 0.753 0.769 0.749 0.709 0.665 0.584 N 1926 1934 1959 1943 1854 2044 1936 1924 1883 1825 Estimated mean FOM = 0.620 Pseudo-free CC = 63.79 % Best trace (cycle 1 with CC 44.44%) was saved as ./2hq7-2.0-parrot-noncs/2hq7-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 2.0 - FFTs and peak-searches 5.3 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 520.1 - Tripeptide search 4661.6 - Chain tracing 0.0 - NCS analysis 6.9 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:29:07 Total time: 5196.56 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 87.07 Used memory is bytes: 7898464