null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:11:13 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2gnr-1.8-parrot-noncs/2gnr-1.8-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2gnr-1.8-parrot-noncs/2gnr-1.8-parrot-noncs.ins Phases from ./2gnr-1.8-parrot-noncs/2gnr-1.8-parrot-noncs.phi Native data from ./2gnr-1.8-parrot-noncs/2gnr-1.8-parrot-noncs.hkl Listing output to ./2gnr-1.8-parrot-noncs/2gnr-1.8-parrot-noncs.lst Phases output to ./2gnr-1.8-parrot-noncs/2gnr-1.8-parrot-noncs.phs Poly-Ala trace output to ./2gnr-1.8-parrot-noncs/2gnr-1.8-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: P 41 2 2 Allowed origin shift code: 9 31332 Reflections read from file ./2gnr-1.8-parrot-noncs/2gnr-1.8-parrot-noncs.phi 31332 Reflections read from file ./2gnr-1.8-parrot-noncs/2gnr-1.8-parrot-noncs.hkl 31332 Unique data, highest resolution = 1.800 Angstroms Anisotropic scaling: intensities multiplied by 0.000069h^2 +0.000069k^2 -0.000041l^2 +0.000000kl +0.000000hl +0.000000hk 42 Reflections with d > 2.000 and 0 in range 2.000 > d > 1.800 added Density sharpening factor set to 1.05 Fourier grid = 128 x 128 x 25 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.665 = 0.222, Contrast = 0.078, Connect. = 0.546 for dens.mod. cycle 1 = 0.268, Contrast = 0.233, Connect. = 0.584 for dens.mod. cycle 2 = 0.297, Contrast = 0.407, Connect. = 0.674 for dens.mod. cycle 3 = 0.300, Contrast = 0.504, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.579, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.626, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.657, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.675, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.688, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.697, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1379 peaks > 0.5 sigma used to seed fragment search Space for about 357 unique residues taking solvent into account 322 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 14.545 2.119 0.521 0.467 0.900 0.600 CB 1.639 B: 41 25.131 2.037 0.910 0.431 0.925 0.500 CB 1.186 C: 20 23.824 2.065 0.489 0.912 0.947 0.632 CB 1.329 D: 16 21.906 2.027 0.509 0.926 0.933 0.800 CB 1.390 E: 11 8.929 2.072 0.775 0.385 0.800 0.600 CB 1.085 11 residues pruned to eliminate duplicates F: 16 26.998 1.980 0.857 0.898 1.000 0.800 CB 1.357 16 residues pruned to eliminate duplicates G: 15 12.245 1.941 0.886 0.461 0.786 0.714 CB 1.184 16 residues pruned to eliminate duplicates H: 20 17.570 2.087 0.832 0.383 0.842 0.737 CB 1.419 I: 14 14.833 2.015 0.591 0.853 0.846 0.538 CB 1.122 J: 16 26.338 2.029 0.867 0.932 0.933 0.800 CB 1.342 17 residues pruned to eliminate duplicates K: 17 24.750 2.195 0.543 0.943 1.000 1.000 CB 1.266 17 residues pruned to eliminate duplicates L: 19 34.102 2.114 0.872 0.939 1.000 0.944 CB 1.412 20 residues pruned to eliminate duplicates M: 21 28.379 2.172 0.837 0.715 1.000 0.650 CB 1.309 12 residues pruned to eliminate duplicates N: 12 11.908 1.943 0.516 0.862 1.000 0.909 CB 0.895 O: 25 22.025 2.031 0.677 0.462 0.958 0.667 CB 1.432 P: 21 16.748 2.088 0.782 0.439 0.900 0.600 CB 1.191 24 residues pruned to eliminate duplicates Q: 12 17.409 2.111 0.845 0.478 0.909 0.818 CA 1.515 11 residues pruned to eliminate duplicates R: 12 9.796 2.009 0.482 0.467 0.818 0.636 CB 1.253 12 residues pruned to eliminate duplicates S: 16 19.863 1.916 0.418 0.932 1.000 0.933 CB 1.319 16 residues pruned to eliminate duplicates T: 7 7.936 1.914 0.310 0.505 0.833 0.667 CA 1.543 U: 9 6.223 1.802 0.384 0.371 0.750 0.375 CA 1.351 V: 12 16.713 2.122 0.491 0.880 1.000 0.818 CB 1.155 12 residues pruned to eliminate duplicates W: 12 11.797 1.952 0.606 0.469 0.727 0.636 CB 1.609 12 residues pruned to eliminate duplicates X: 50 23.983 2.109 0.831 0.337 0.837 0.592 CB 1.268 16 residues pruned to eliminate duplicates Y: 8 9.406 1.657 0.659 0.563 0.857 0.714 CA 1.420 8 residues pruned to eliminate duplicates Z: 13 12.884 2.102 0.528 0.422 0.833 0.667 CB 1.508 13 residues pruned to eliminate duplicates Z: 18 27.734 2.198 0.564 0.921 1.000 1.000 CB 1.377 18 residues pruned to eliminate duplicates Z: 19 26.895 2.105 0.617 0.952 1.000 1.000 CB 1.283 19 residues pruned to eliminate duplicates Z: 15 13.838 2.075 0.699 0.418 0.929 0.714 CB 1.230 14 residues pruned to eliminate duplicates Z: 8 8.083 1.701 0.685 0.571 0.714 0.714 CB 1.393 8 residues pruned to eliminate duplicates Z: 13 18.244 2.170 0.331 0.914 1.000 0.833 CB 1.290 13 residues pruned to eliminate duplicates Z: 41 24.102 2.018 0.793 0.413 0.875 0.525 CB 1.319 41 residues pruned to eliminate duplicates Z: 12 16.132 2.138 0.806 0.453 1.000 0.818 CB 1.322 12 residues pruned to eliminate duplicates Z: 19 29.223 1.908 0.984 0.919 1.000 0.833 CB 1.283 16 residues pruned to eliminate duplicates Z: 25 16.980 1.961 0.815 0.362 0.792 0.583 CB 1.428 9 residues pruned to eliminate duplicates Z: 19 20.081 2.021 0.536 0.899 0.889 0.667 CB 1.226 19 residues pruned to eliminate duplicates Z: 15 28.182 1.944 0.850 0.917 1.000 0.786 CB 1.478 15 residues pruned to eliminate duplicates Z: 6 9.583 1.988 1.105 0.659 0.800 0.800 CB 1.104 Z: 9 6.811 1.524 0.775 0.585 0.750 0.625 CA 1.094 8 residues pruned to eliminate duplicates Z: 19 34.866 2.131 0.931 0.942 1.000 0.611 CB 1.386 19 residues pruned to eliminate duplicates Z: 36 22.348 2.049 0.732 0.427 0.857 0.714 CB 1.339 36 residues pruned to eliminate duplicates Z: 29 17.173 2.024 0.713 0.377 0.821 0.643 CB 1.299 29 residues pruned to eliminate duplicates Z: 6 9.162 1.998 0.420 0.650 0.800 0.800 CA 1.570 6 residues pruned to eliminate duplicates Z: 12 14.594 2.038 0.765 0.521 0.909 0.636 CB 1.318 12 residues pruned to eliminate duplicates Z: 7 14.366 1.983 0.896 0.688 0.833 0.833 CA 1.576 9 residues pruned to eliminate duplicates Z: 28 24.160 2.082 0.851 0.423 0.926 0.667 CB 1.412 28 residues pruned to eliminate duplicates Z: 13 10.990 1.998 0.081 0.933 0.917 0.917 CB 1.119 13 residues pruned to eliminate duplicates Z: 14 11.149 1.902 0.293 0.898 0.923 0.846 CB 0.974 14 residues pruned to eliminate duplicates Z: 18 22.659 2.066 0.917 0.506 1.000 0.824 CB 1.379 19 residues pruned to eliminate duplicates Z: 26 21.757 2.068 0.952 0.434 0.840 0.560 CB 1.374 26 residues pruned to eliminate duplicates Z: 29 14.973 2.019 0.788 0.331 0.821 0.500 CB 1.149 29 residues pruned to eliminate duplicates Z: 26 26.369 1.953 1.020 0.497 1.000 0.760 CB 1.341 26 residues pruned to eliminate duplicates Z: 14 13.580 2.074 0.624 0.288 1.000 0.692 CB 1.420 14 residues pruned to eliminate duplicates Z: 39 25.397 2.028 0.844 0.466 0.921 0.737 CB 1.239 39 residues pruned to eliminate duplicates Z: 21 26.361 1.936 0.823 0.888 0.950 0.500 CB 1.266 21 residues pruned to eliminate duplicates Z: 11 15.051 2.030 0.789 0.901 1.000 0.700 CB 0.936 12 residues pruned to eliminate duplicates Z: 7 9.476 1.910 0.508 0.611 0.833 0.667 CA 1.451 Z: 28 21.684 1.892 0.836 0.442 0.926 0.593 CB 1.377 25 residues pruned to eliminate duplicates Z: 29 19.503 1.994 0.586 0.637 0.929 0.607 CB 1.104 24 residues pruned to eliminate duplicates Z: 16 29.539 2.048 0.921 0.939 0.933 0.733 CB 1.443 16 residues pruned to eliminate duplicates Z: 12 18.504 2.066 0.911 0.408 1.000 0.909 CB 1.556 12 residues pruned to eliminate duplicates Z: 33 14.285 1.914 0.519 0.397 0.875 0.594 CB 1.106 33 residues pruned to eliminate duplicates Z: 17 14.237 1.904 0.733 0.339 0.938 0.438 CB 1.372 17 residues pruned to eliminate duplicates Z: 24 26.468 2.078 0.847 0.464 1.000 0.783 CB 1.492 24 residues pruned to eliminate duplicates Z: 13 8.416 1.926 0.479 0.436 0.833 0.667 CB 1.094 13 residues pruned to eliminate duplicates Z: 9 14.324 2.173 0.768 0.409 1.000 0.875 CB 1.451 9 residues pruned to eliminate duplicates Z: 15 10.976 2.005 0.666 0.437 0.786 0.643 CB 1.193 15 residues pruned to eliminate duplicates Z: 29 15.853 1.990 0.564 0.393 0.857 0.607 CB 1.258 29 residues pruned to eliminate duplicates Z: 15 33.558 2.103 0.935 0.934 1.000 0.857 CB 1.537 15 residues pruned to eliminate duplicates Z: 16 26.372 1.914 0.999 0.934 1.000 0.467 CB 1.241 16 residues pruned to eliminate duplicates Z: 25 21.576 1.978 0.751 0.468 1.000 0.708 CB 1.314 25 residues pruned to eliminate duplicates Z: 40 25.956 2.089 0.743 0.439 0.949 0.538 CB 1.282 40 residues pruned to eliminate duplicates Z: 13 15.030 2.037 0.311 0.843 1.000 0.833 CB 1.210 13 residues pruned to eliminate duplicates Z: 8 12.212 1.883 0.609 0.619 1.000 0.714 CA 1.361 9 residues pruned to eliminate duplicates Z: 49 32.376 2.057 0.804 0.560 0.917 0.479 CB 1.295 52 residues pruned to eliminate duplicates Z: 25 13.038 1.876 0.561 0.341 0.917 0.583 CB 1.179 25 residues pruned to eliminate duplicates Z: 12 13.867 1.940 0.672 0.913 1.000 1.000 CB 0.912 12 residues pruned to eliminate duplicates Z: 6 7.361 2.014 0.466 0.426 0.800 0.600 CA 1.506 6 residues pruned to eliminate duplicates Z: 17 31.636 2.163 0.877 0.939 0.938 0.688 CB 1.444 16 residues pruned to eliminate duplicates Z: 7 11.166 2.049 0.502 0.575 0.833 0.667 CA 1.654 7 residues pruned to eliminate duplicates Z: 25 14.378 1.941 0.582 0.279 0.917 0.375 CB 1.338 25 residues pruned to eliminate duplicates Z: 15 11.016 2.046 0.559 0.343 0.929 0.571 CB 1.180 15 residues pruned to eliminate duplicates Z: 12 10.022 1.939 0.639 0.448 0.909 0.818 CB 1.103 12 residues pruned to eliminate duplicates Z: 6 5.930 1.638 0.471 0.550 1.000 0.800 CB 1.048 6 residues pruned to eliminate duplicates Z: 14 23.955 2.054 0.519 0.915 1.000 1.000 CB 1.505 14 residues pruned to eliminate duplicates Z: 19 26.327 2.063 0.667 0.932 1.000 0.500 CB 1.260 19 residues pruned to eliminate duplicates Z: 16 13.604 2.006 0.656 0.465 0.867 0.533 CB 1.264 16 residues pruned to eliminate duplicates Z: 6 2.042 1.387 0.384 0.705 0.600 0.600 CB 0.658 Z: 20 26.030 2.064 0.637 0.915 0.947 0.526 CB 1.318 20 residues pruned to eliminate duplicates Z: 23 13.679 1.818 0.571 0.505 0.909 0.273 CB 1.118 11 residues pruned to eliminate duplicates Z: 10 8.274 1.690 0.889 0.487 0.778 0.556 CB 1.125 10 residues pruned to eliminate duplicates Z: 11 12.118 1.849 0.813 0.492 0.900 0.800 CB 1.281 11 residues pruned to eliminate duplicates Z: 11 13.173 1.959 0.638 0.890 1.000 0.800 CB 0.934 11 residues pruned to eliminate duplicates Z: 9 7.050 2.027 0.701 0.412 0.750 0.625 CB 1.056 9 residues pruned to eliminate duplicates Z: 19 25.020 2.054 0.761 0.907 0.944 0.722 CB 1.228 19 residues pruned to eliminate duplicates Z: 13 16.591 2.033 0.697 0.830 1.000 0.833 CB 1.044 13 residues pruned to eliminate duplicates Z: 24 14.966 2.115 0.614 0.347 0.870 0.522 CB 1.241 24 residues pruned to eliminate duplicates Z: 13 6.243 1.758 0.513 0.351 0.833 0.583 CB 0.955 13 residues pruned to eliminate duplicates Z: 16 17.067 2.111 0.849 0.358 0.867 0.533 CB 1.519 16 residues pruned to eliminate duplicates Z: 20 24.844 2.030 0.489 0.890 1.000 0.947 CB 1.357 19 residues pruned to eliminate duplicates Z: 8 10.428 1.675 1.029 0.552 0.857 0.571 CB 1.286 8 residues pruned to eliminate duplicates Z: 16 31.631 2.061 1.093 0.914 1.000 0.733 CB 1.339 15 residues pruned to eliminate duplicates Z: 17 9.959 1.832 0.653 0.288 0.812 0.500 CB 1.284 17 residues pruned to eliminate duplicates Z: 21 13.784 2.157 0.664 0.285 0.850 0.600 CB 1.287 21 residues pruned to eliminate duplicates Z: 25 18.513 1.950 0.781 0.513 0.875 0.667 CB 1.228 25 residues pruned to eliminate duplicates Z: 17 11.014 2.049 0.455 0.296 0.875 0.625 CB 1.326 17 residues pruned to eliminate duplicates Z: 17 26.927 1.977 1.018 0.951 0.938 0.625 CB 1.241 17 residues pruned to eliminate duplicates Z: 16 8.998 1.771 0.703 0.300 0.867 0.533 CB 1.110 16 residues pruned to eliminate duplicates Z: 14 10.358 1.825 0.473 0.496 0.846 0.538 CB 1.268 14 residues pruned to eliminate duplicates Z: 23 23.682 1.935 0.862 0.494 1.000 0.773 CB 1.410 23 residues pruned to eliminate duplicates Z: 12 15.560 2.028 0.713 0.421 1.000 0.818 CB 1.467 12 residues pruned to eliminate duplicates 6 1.764 1.456 0.120 0.307 0.600 0.400 N 0.999 ? Z: 21 12.558 1.841 0.654 0.400 0.800 0.450 CB 1.280 21 residues pruned to eliminate duplicates Z: 8 5.897 1.622 0.656 0.224 0.857 0.714 CB 1.337 3 residues pruned to eliminate duplicates Z: 13 13.208 1.943 0.599 0.878 1.000 0.833 CB 0.890 13 residues pruned to eliminate duplicates Z: 16 23.560 1.963 0.826 0.922 0.867 0.667 CB 1.378 16 residues pruned to eliminate duplicates Z: 15 11.189 1.863 0.591 0.401 0.929 0.643 CB 1.206 15 residues pruned to eliminate duplicates Z: 21 24.089 2.013 0.660 0.897 0.900 0.800 CB 1.281 21 residues pruned to eliminate duplicates Z: 20 30.736 2.075 0.998 0.901 0.947 0.579 CB 1.281 20 residues pruned to eliminate duplicates Z: 24 22.909 1.994 0.888 0.405 1.000 0.652 CB 1.402 24 residues pruned to eliminate duplicates Z: 12 12.403 1.925 0.451 0.521 1.000 0.818 CB 1.311 12 residues pruned to eliminate duplicates Z: 21 15.551 2.001 0.662 0.444 0.950 0.550 CB 1.166 21 residues pruned to eliminate duplicates Z: 7 4.618 1.525 0.242 0.641 0.833 0.500 CA 1.046 Z: 7 9.977 1.984 0.336 0.626 0.833 0.667 CB 1.637 7 residues pruned to eliminate duplicates Z: 41 17.392 1.950 0.602 0.418 0.825 0.625 CB 1.162 41 residues pruned to eliminate duplicates Z: 15 16.194 1.888 0.708 0.809 0.929 0.714 CB 1.104 15 residues pruned to eliminate duplicates Z: 9 7.344 1.877 1.095 0.295 0.875 0.375 CB 0.950 9 residues pruned to eliminate duplicates Z: 19 5.878 1.727 0.387 0.319 0.833 0.500 CB 0.847 19 residues pruned to eliminate duplicates Z: 11 14.368 1.944 0.707 0.539 1.000 0.900 CB 1.318 11 residues pruned to eliminate duplicates Z: 11 12.698 1.996 0.743 0.884 0.900 0.400 CB 0.927 11 residues pruned to eliminate duplicates Z: 13 13.205 1.880 0.530 0.556 0.917 0.833 CB 1.370 13 residues pruned to eliminate duplicates Z: 19 13.835 1.945 1.082 0.529 0.833 0.667 CB 0.939 24 residues pruned to eliminate duplicates Z: 11 16.751 2.123 0.580 0.917 1.000 0.600 CB 1.114 11 residues pruned to eliminate duplicates Z: 14 8.046 1.864 0.549 0.403 0.692 0.615 CB 1.237 14 residues pruned to eliminate duplicates Z: 35 21.412 2.003 0.691 0.372 0.912 0.706 CB 1.364 35 residues pruned to eliminate duplicates Z: 44 23.585 1.958 0.844 0.437 0.884 0.581 CB 1.202 44 residues pruned to eliminate duplicates Z: 12 18.251 1.945 0.992 0.516 1.000 0.727 CB 1.398 12 residues pruned to eliminate duplicates Z: 11 6.665 1.540 0.551 0.458 0.800 0.600 CB 1.152 11 residues pruned to eliminate duplicates Z: 31 24.091 2.034 0.823 0.416 0.933 0.667 CB 1.387 31 residues pruned to eliminate duplicates Z: 34 20.898 2.008 0.751 0.435 0.970 0.576 CB 1.141 34 residues pruned to eliminate duplicates Z: 18 32.011 2.181 0.764 0.938 1.000 0.765 CB 1.403 18 residues pruned to eliminate duplicates Z: 6 10.853 1.977 1.045 0.638 1.000 0.800 CB 1.056 6 residues pruned to eliminate duplicates Z: 12 20.546 2.148 0.673 0.907 1.000 0.818 CB 1.225 12 residues pruned to eliminate duplicates Z: 29 21.930 1.967 0.636 0.490 0.964 0.786 CB 1.349 29 residues pruned to eliminate duplicates Z: 16 34.301 2.019 1.339 0.926 1.000 0.400 CB 1.315 16 residues pruned to eliminate duplicates Z: 8 5.623 1.887 0.234 0.341 0.857 0.857 CB 1.266 8 residues pruned to eliminate duplicates Z: 25 26.151 1.986 0.876 0.490 1.000 0.625 CB 1.447 25 residues pruned to eliminate duplicates Z: 37 23.005 1.991 0.708 0.439 0.944 0.583 CB 1.271 37 residues pruned to eliminate duplicates Z: 11 16.508 2.017 0.853 0.911 1.000 0.800 CB 0.990 11 residues pruned to eliminate duplicates Z: 24 16.761 1.897 0.715 0.631 0.870 0.435 CB 1.092 23 residues pruned to eliminate duplicates Z: 14 12.743 1.920 0.718 0.469 0.846 0.538 CB 1.306 14 residues pruned to eliminate duplicates Z: 12 11.640 1.954 0.474 0.523 0.818 0.636 CB 1.456 12 residues pruned to eliminate duplicates Z: 25 10.778 1.978 0.508 0.344 0.792 0.458 CB 1.104 25 residues pruned to eliminate duplicates Z: 21 23.243 1.986 0.680 0.892 0.950 0.500 CB 1.178 21 residues pruned to eliminate duplicates Z: 21 14.380 1.996 0.783 0.357 0.850 0.700 CB 1.240 21 residues pruned to eliminate duplicates Z: 6 5.111 1.497 0.739 0.783 1.000 1.000 CA 0.684 Z: 9 7.276 1.783 0.326 0.338 0.875 0.750 CA 1.484 8 residues pruned to eliminate duplicates Z: 7 4.679 1.392 0.455 0.539 1.000 0.333 CB 0.907 7 residues pruned to eliminate duplicates Z: 16 19.081 1.994 0.996 0.629 0.933 0.600 CB 1.175 16 residues pruned to eliminate duplicates Z: 14 16.102 1.897 1.077 0.514 0.923 0.692 CB 1.211 14 residues pruned to eliminate duplicates Z: 25 13.739 2.081 0.496 0.305 0.917 0.417 CB 1.221 25 residues pruned to eliminate duplicates Z: 7 4.179 1.662 0.191 0.406 0.667 0.667 CA 1.426 Z: 17 10.408 1.796 0.622 0.597 0.812 0.500 CB 1.002 17 residues pruned to eliminate duplicates Z: 12 9.164 1.835 0.590 0.361 1.000 0.545 CB 1.100 12 residues pruned to eliminate duplicates Z: 17 19.263 1.942 0.832 0.536 1.000 0.688 CB 1.306 17 residues pruned to eliminate duplicates Z: 32 29.247 1.998 0.658 0.856 0.968 0.710 CB 1.209 35 residues pruned to eliminate duplicates Z: 12 10.658 1.980 0.603 0.411 0.818 0.818 CB 1.359 12 residues pruned to eliminate duplicates Z: 14 20.457 2.022 0.672 0.909 1.000 0.692 CB 1.191 14 residues pruned to eliminate duplicates Z: 8 16.552 1.855 0.851 0.752 1.000 0.857 CA 1.454 8 residues pruned to eliminate duplicates Z: 11 12.422 2.013 0.505 0.905 1.000 0.900 CB 0.922 11 residues pruned to eliminate duplicates Z: 13 13.381 1.974 0.739 0.366 0.833 0.667 N 1.559 13 residues pruned to eliminate duplicates Z: 9 3.175 1.393 0.644 0.293 0.625 0.375 CB 0.989 Z: 12 11.310 1.890 0.780 0.384 0.909 0.727 CB 1.261 12 residues pruned to eliminate duplicates Z: 19 27.950 2.094 0.611 0.936 1.000 0.944 CB 1.360 19 residues pruned to eliminate duplicates Z: 47 23.088 1.954 0.746 0.434 0.891 0.522 CB 1.198 47 residues pruned to eliminate duplicates Z: 7 4.992 1.799 0.459 0.259 0.833 0.667 CB 1.228 7 residues pruned to eliminate duplicates Z: 21 15.706 1.937 0.725 0.680 0.900 0.650 CB 0.989 21 residues pruned to eliminate duplicates Z: 23 13.413 1.985 0.547 0.361 0.818 0.545 CB 1.322 23 residues pruned to eliminate duplicates Z: 22 8.256 1.890 0.148 0.352 0.810 0.524 CB 1.203 22 residues pruned to eliminate duplicates Z: 6 9.639 1.997 0.731 0.683 0.800 0.800 CB 1.318 6 residues pruned to eliminate duplicates Z: 6 3.196 1.638 0.699 0.468 0.800 0.400 CB 0.663 Z: 12 5.462 1.654 0.421 0.198 0.818 0.636 CB 1.227 12 residues pruned to eliminate duplicates Z: 9 2.727 1.437 0.513 0.403 0.875 0.500 CB 0.561 Z: 16 28.394 1.992 1.124 0.942 0.933 0.533 CB 1.287 16 residues pruned to eliminate duplicates Z: 11 6.327 1.781 0.349 0.398 0.900 0.400 CB 1.031 11 residues pruned to eliminate duplicates Z: 12 13.991 1.963 0.617 0.880 1.000 0.909 CB 0.963 12 residues pruned to eliminate duplicates Z: 11 18.694 2.263 0.615 0.547 1.000 0.900 CB 1.545 11 residues pruned to eliminate duplicates Z: 38 20.235 2.063 0.698 0.336 0.892 0.568 CB 1.274 38 residues pruned to eliminate duplicates Z: 20 9.860 1.973 0.611 0.483 0.842 0.684 CB 0.860 20 residues pruned to eliminate duplicates Z: 16 27.064 2.039 0.936 0.920 0.933 0.667 CB 1.337 16 residues pruned to eliminate duplicates Z: 21 16.074 1.993 0.864 0.652 0.900 0.650 CB 0.933 21 residues pruned to eliminate duplicates Z: 7 2.279 1.540 0.082 0.424 0.667 0.500 CB 0.907 Z: 26 17.922 1.952 0.659 0.417 0.920 0.640 CB 1.312 26 residues pruned to eliminate duplicates Z: 7 12.289 1.923 0.791 0.741 1.000 1.000 CB 1.174 7 residues pruned to eliminate duplicates Z: 23 14.555 1.944 0.792 0.463 0.682 0.545 CB 1.357 23 residues pruned to eliminate duplicates Z: 6 2.109 1.384 -0.070 0.501 0.800 0.600 CB 0.915 Z: 11 13.822 1.818 0.775 0.705 0.900 0.800 CB 1.249 11 residues pruned to eliminate duplicates Z: 9 9.530 1.764 0.656 0.585 0.875 0.625 CB 1.215 9 residues pruned to eliminate duplicates Z: 9 9.576 1.817 0.893 0.510 0.875 0.625 CB 1.114 9 residues pruned to eliminate duplicates Z: 19 22.375 2.146 0.633 0.494 0.944 0.500 CB 1.603 19 residues pruned to eliminate duplicates Z: 8 9.703 1.796 0.536 0.525 0.857 0.857 CB 1.513 8 residues pruned to eliminate duplicates 6 1.317 1.397 0.150 0.276 0.600 0.600 C 0.788 ? Z: 8 7.170 1.769 0.710 0.597 0.857 0.714 CB 0.953 8 residues pruned to eliminate duplicates Z: 17 13.195 2.011 0.610 0.419 0.938 0.625 CB 1.182 17 residues pruned to eliminate duplicates Z: 13 4.786 1.713 0.350 0.246 0.833 0.583 CB 0.961 13 residues pruned to eliminate duplicates Z: 6 4.200 1.454 0.765 0.500 1.000 0.800 CB 0.731 6 residues pruned to eliminate duplicates Z: 7 6.916 1.658 0.806 0.489 1.000 0.833 CB 0.954 7 residues pruned to eliminate duplicates Z: 12 14.126 1.993 0.810 0.457 0.818 0.636 CB 1.508 12 residues pruned to eliminate duplicates Z: 14 16.848 1.972 0.558 0.892 1.000 0.923 CB 1.092 14 residues pruned to eliminate duplicates Z: 7 10.382 1.921 0.819 0.617 0.833 0.833 CB 1.304 8 residues pruned to eliminate duplicates 6 1.776 1.504 -0.384 0.503 0.800 0.800 CB 1.068 ? Z: 11 15.433 1.851 0.680 0.832 0.900 0.400 CB 1.309 11 residues pruned to eliminate duplicates Z: 15 12.635 1.958 0.700 0.479 0.786 0.643 CB 1.319 15 residues pruned to eliminate duplicates Z: 13 9.898 1.711 0.446 0.491 0.833 0.583 CB 1.399 13 residues pruned to eliminate duplicates Z: 7 6.492 1.647 0.409 0.523 0.833 0.833 CA 1.339 7 residues pruned to eliminate duplicates Z: 14 16.852 1.943 0.490 0.915 1.000 0.846 CB 1.141 14 residues pruned to eliminate duplicates Z: 19 9.889 1.908 0.747 0.349 0.722 0.611 CB 1.141 19 residues pruned to eliminate duplicates Z: 23 20.029 2.057 0.845 0.626 0.864 0.455 CB 1.156 23 residues pruned to eliminate duplicates Z: 6 7.834 1.724 0.674 0.479 1.000 0.600 CB 1.241 6 residues pruned to eliminate duplicates Z: 17 19.584 1.962 0.441 0.863 0.938 0.938 CB 1.355 17 residues pruned to eliminate duplicates Z: 6 2.560 1.755 -0.154 0.485 0.800 0.400 CB 0.979 6 residues pruned to eliminate duplicates Z: 8 4.855 1.431 0.815 0.444 0.857 0.857 CB 0.874 8 residues pruned to eliminate duplicates 237 residues left after pruning, divided into chains as follows: A: 25 B: 16 C: 82 D: 114 CC for partial structure against native data = 36.54 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.465, Connect. = 0.711 for dens.mod. cycle 1 = 0.300, Contrast = 0.542, Connect. = 0.744 for dens.mod. cycle 2 = 0.300, Contrast = 0.651, Connect. = 0.775 for dens.mod. cycle 3 = 0.300, Contrast = 0.666, Connect. = 0.779 for dens.mod. cycle 4 = 0.300, Contrast = 0.683, Connect. = 0.782 for dens.mod. cycle 5 = 0.300, Contrast = 0.691, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.700, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.705, Connect. = 0.786 for dens.mod. cycle 8 = 0.300, Contrast = 0.709, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.712, Connect. = 0.789 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1287 peaks > 0.5 sigma used to seed fragment search Space for about 357 unique residues taking solvent into account 315 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 30.995 2.145 0.839 0.900 1.000 0.800 CB 1.449 B: 15 32.258 2.301 0.733 0.911 0.929 0.786 CB 1.651 15 residues pruned to eliminate duplicates C: 16 27.448 2.185 0.574 0.932 0.933 0.933 CB 1.542 16 residues pruned to eliminate duplicates D: 17 18.429 2.200 0.962 0.388 0.875 0.625 CB 1.374 E: 13 20.460 2.106 0.725 0.840 1.000 0.750 CB 1.213 F: 18 15.091 2.063 0.788 0.405 0.882 0.588 CB 1.243 18 residues pruned to eliminate duplicates G: 28 18.551 2.164 0.629 0.339 0.815 0.667 CB 1.482 H: 13 16.023 2.160 0.746 0.360 0.917 0.583 CB 1.556 12 residues pruned to eliminate duplicates I: 17 25.835 2.148 0.599 0.933 0.938 0.812 CB 1.400 17 residues pruned to eliminate duplicates J: 20 14.995 2.086 0.482 0.394 0.842 0.579 CB 1.477 18 residues pruned to eliminate duplicates K: 19 33.072 2.263 0.474 0.953 1.000 1.000 CA 1.608 L: 55 30.862 2.184 0.677 0.397 0.870 0.593 CB 1.469 26 residues pruned to eliminate duplicates M: 37 29.464 2.236 0.750 0.387 0.889 0.667 CB 1.591 N: 28 23.096 2.176 0.739 0.386 0.889 0.667 CB 1.491 29 residues pruned to eliminate duplicates O: 20 35.535 2.287 0.594 0.937 1.000 0.684 CA 1.556 19 residues pruned to eliminate duplicates P: 23 16.546 2.102 0.702 0.385 0.818 0.636 CB 1.361 23 residues pruned to eliminate duplicates Q: 15 30.843 2.204 0.626 0.912 1.000 0.857 CB 1.628 14 residues pruned to eliminate duplicates R: 54 31.698 2.151 0.665 0.400 0.925 0.642 CB 1.462 58 residues pruned to eliminate duplicates S: 21 33.731 2.185 0.535 0.912 1.000 0.950 CA 1.593 20 residues pruned to eliminate duplicates T: 24 17.057 2.055 0.590 0.352 0.870 0.609 CB 1.469 24 residues pruned to eliminate duplicates U: 13 13.324 2.193 0.627 0.437 0.833 0.583 CB 1.380 13 residues pruned to eliminate duplicates V: 16 25.495 2.204 0.658 0.918 0.867 0.667 CB 1.466 16 residues pruned to eliminate duplicates W: 41 26.167 2.135 0.713 0.417 0.875 0.575 CB 1.411 41 residues pruned to eliminate duplicates X: 32 27.447 2.083 0.253 0.844 0.968 0.839 CB 1.451 34 residues pruned to eliminate duplicates Y: 18 17.602 2.088 0.495 0.468 0.941 0.471 CB 1.501 17 residues pruned to eliminate duplicates Z: 21 10.749 2.064 0.612 0.331 0.750 0.450 CB 1.159 21 residues pruned to eliminate duplicates Z: 27 29.689 2.143 0.854 0.617 0.923 0.538 CB 1.421 Z: 48 33.260 2.201 0.743 0.398 0.936 0.660 CB 1.505 48 residues pruned to eliminate duplicates Z: 34 27.511 2.183 0.696 0.436 0.939 0.727 CB 1.471 34 residues pruned to eliminate duplicates Z: 20 38.017 2.263 0.758 0.916 1.000 0.789 CA 1.549 20 residues pruned to eliminate duplicates Z: 57 35.824 2.228 0.667 0.400 0.946 0.607 CB 1.513 58 residues pruned to eliminate duplicates Z: 21 33.064 2.185 0.519 0.929 1.000 0.900 CB 1.559 21 residues pruned to eliminate duplicates Z: 16 35.771 2.174 0.940 0.947 1.000 0.667 CB 1.513 15 residues pruned to eliminate duplicates Z: 15 19.411 1.964 0.621 0.914 1.000 0.643 CB 1.153 15 residues pruned to eliminate duplicates Z: 23 22.853 2.091 0.608 0.402 1.000 0.636 CB 1.606 23 residues pruned to eliminate duplicates Z: 15 14.461 1.941 0.259 0.877 0.929 0.786 CB 1.237 15 residues pruned to eliminate duplicates Z: 38 29.340 2.097 0.744 0.604 0.892 0.676 CB 1.340 14 residues pruned to eliminate duplicates Z: 20 16.239 1.879 0.668 0.342 0.895 0.579 CB 1.577 20 residues pruned to eliminate duplicates Z: 19 35.940 2.267 0.866 0.914 0.889 0.556 CB 1.594 19 residues pruned to eliminate duplicates Z: 37 28.101 2.260 0.863 0.354 0.889 0.667 CB 1.465 49 residues pruned to eliminate duplicates Z: 12 13.247 2.047 0.533 0.891 1.000 0.909 CB 0.915 12 residues pruned to eliminate duplicates Z: 13 16.954 2.070 0.581 0.888 1.000 0.917 CB 1.077 13 residues pruned to eliminate duplicates Z: 36 24.486 2.258 0.738 0.378 0.857 0.629 CB 1.401 37 residues pruned to eliminate duplicates Z: 19 25.948 2.296 0.924 0.370 0.944 0.667 CB 1.685 19 residues pruned to eliminate duplicates Z: 24 22.020 2.180 0.759 0.426 0.870 0.696 CB 1.488 24 residues pruned to eliminate duplicates Z: 20 40.738 2.306 0.779 0.917 1.000 0.632 CA 1.608 21 residues pruned to eliminate duplicates Z: 12 17.149 2.114 0.618 0.411 1.000 0.818 CB 1.659 12 residues pruned to eliminate duplicates Z: 34 27.318 2.196 0.800 0.401 0.909 0.636 CB 1.469 34 residues pruned to eliminate duplicates Z: 13 18.500 2.199 0.766 0.512 0.833 0.667 CA 1.632 Z: 15 38.760 2.309 1.110 0.928 0.929 0.786 CB 1.604 16 residues pruned to eliminate duplicates Z: 13 21.910 2.132 0.704 0.813 1.000 0.750 CB 1.326 13 residues pruned to eliminate duplicates Z: 57 35.655 2.227 0.698 0.433 0.911 0.643 CB 1.483 57 residues pruned to eliminate duplicates Z: 34 27.794 2.099 0.851 0.417 0.909 0.606 CB 1.494 34 residues pruned to eliminate duplicates Z: 21 25.349 2.111 0.506 0.902 0.900 0.850 CB 1.412 21 residues pruned to eliminate duplicates Z: 18 44.287 2.369 0.899 0.944 1.000 0.706 CB 1.653 18 residues pruned to eliminate duplicates Z: 10 10.377 2.129 0.750 0.380 0.778 0.556 CB 1.356 10 residues pruned to eliminate duplicates Z: 49 31.762 2.174 0.766 0.399 0.917 0.646 CB 1.448 Z: 6 6.345 2.064 0.070 0.687 0.800 0.800 CB 1.353 6 residues pruned to eliminate duplicates Z: 14 19.193 2.076 0.801 0.364 1.000 0.692 CA 1.649 14 residues pruned to eliminate duplicates Z: 24 17.938 2.130 0.543 0.311 0.957 0.565 CB 1.467 24 residues pruned to eliminate duplicates Z: 49 29.794 2.171 0.580 0.419 0.875 0.604 CB 1.559 49 residues pruned to eliminate duplicates Z: 14 16.611 1.997 0.505 0.920 1.000 0.615 CB 1.079 14 residues pruned to eliminate duplicates Z: 36 28.808 2.252 0.761 0.378 0.857 0.686 CB 1.631 36 residues pruned to eliminate duplicates Z: 35 23.285 2.227 0.660 0.322 0.853 0.647 CB 1.541 35 residues pruned to eliminate duplicates Z: 28 20.443 1.999 0.683 0.391 0.926 0.593 CB 1.417 28 residues pruned to eliminate duplicates Z: 25 20.554 2.212 0.591 0.373 0.833 0.667 CB 1.638 25 residues pruned to eliminate duplicates Z: 63 31.264 2.191 0.585 0.425 0.855 0.532 CB 1.445 63 residues pruned to eliminate duplicates Z: 15 26.548 2.245 0.407 0.929 1.000 0.929 CB 1.572 17 residues pruned to eliminate duplicates Z: 21 21.014 2.141 0.744 0.707 0.900 0.550 CB 1.159 21 residues pruned to eliminate duplicates Z: 66 38.774 2.181 0.799 0.495 0.862 0.585 CB 1.430 103 residues pruned to eliminate duplicates Z: 19 44.225 2.279 1.046 0.952 1.000 0.667 CB 1.540 18 residues pruned to eliminate duplicates Z: 8 7.821 2.179 0.520 0.494 0.714 0.571 CB 1.257 Z: 14 16.744 2.001 0.822 0.418 0.923 0.615 CB 1.504 41 residues pruned to eliminate duplicates Z: 7 8.213 1.865 1.002 0.492 0.667 0.667 CB 1.358 Z: 34 18.751 2.169 0.719 0.321 0.788 0.545 CB 1.353 22 residues pruned to eliminate duplicates Z: 7 6.633 1.850 0.700 0.289 0.833 0.500 CA 1.310 Z: 28 22.855 2.111 0.707 0.424 0.926 0.667 CB 1.427 28 residues pruned to eliminate duplicates Z: 9 9.470 2.154 0.413 0.353 0.875 0.625 CB 1.474 9 residues pruned to eliminate duplicates Z: 19 20.987 2.135 0.784 0.709 0.889 0.556 CB 1.209 19 residues pruned to eliminate duplicates Z: 26 25.557 2.207 0.702 0.472 0.920 0.640 CB 1.523 26 residues pruned to eliminate duplicates Z: 23 24.354 2.122 0.485 0.831 0.864 0.545 CB 1.433 23 residues pruned to eliminate duplicates Z: 23 18.960 2.185 0.517 0.443 0.909 0.727 CB 1.422 23 residues pruned to eliminate duplicates Z: 28 26.391 2.051 0.950 0.610 0.926 0.593 CB 1.235 Z: 29 16.980 2.104 0.919 0.285 0.786 0.464 CB 1.288 29 residues pruned to eliminate duplicates Z: 21 18.081 2.068 0.652 0.385 0.850 0.600 CB 1.573 21 residues pruned to eliminate duplicates Z: 32 14.528 1.985 0.574 0.317 0.806 0.677 CB 1.267 32 residues pruned to eliminate duplicates Z: 20 37.509 2.234 0.821 0.931 0.947 0.842 CB 1.560 20 residues pruned to eliminate duplicates Z: 49 30.850 2.163 0.900 0.406 0.875 0.562 CB 1.368 49 residues pruned to eliminate duplicates Z: 17 17.737 2.064 0.852 0.388 0.938 0.625 CB 1.394 17 residues pruned to eliminate duplicates Z: 14 9.929 2.059 0.561 0.430 0.692 0.692 CA 1.331 14 residues pruned to eliminate duplicates Z: 13 14.511 2.074 0.458 0.866 1.000 0.500 CB 1.015 13 residues pruned to eliminate duplicates Z: 42 26.509 2.136 0.814 0.413 0.854 0.659 CB 1.371 42 residues pruned to eliminate duplicates Z: 14 17.742 1.967 0.660 0.890 0.923 0.846 CB 1.175 14 residues pruned to eliminate duplicates Z: 38 26.572 2.170 0.755 0.401 0.865 0.622 CB 1.471 38 residues pruned to eliminate duplicates Z: 7 8.404 1.849 0.972 0.518 0.667 0.667 CB 1.387 7 residues pruned to eliminate duplicates Z: 22 17.687 2.014 0.844 0.446 0.810 0.619 CB 1.357 22 residues pruned to eliminate duplicates Z: 8 6.273 2.067 0.188 0.202 0.857 0.571 CA 1.604 8 residues pruned to eliminate duplicates Z: 17 32.632 2.169 0.836 0.927 0.938 0.875 CB 1.531 17 residues pruned to eliminate duplicates Z: 6 10.730 2.050 0.599 0.668 1.000 0.800 CB 1.254 Z: 15 34.175 2.161 0.986 0.883 1.000 0.643 CB 1.540 15 residues pruned to eliminate duplicates Z: 35 27.285 2.256 0.745 0.384 0.853 0.618 CB 1.576 35 residues pruned to eliminate duplicates Z: 17 29.717 1.995 0.970 0.922 0.938 0.625 CA 1.418 17 residues pruned to eliminate duplicates Z: 12 10.036 1.971 0.554 0.361 1.000 0.727 CA 1.147 12 residues pruned to eliminate duplicates Z: 11 15.917 2.124 0.697 0.891 0.900 0.200 CB 1.115 11 residues pruned to eliminate duplicates Z: 26 21.950 2.196 0.534 0.419 0.880 0.640 CB 1.612 26 residues pruned to eliminate duplicates Z: 37 26.219 2.222 0.725 0.384 0.778 0.667 CB 1.658 37 residues pruned to eliminate duplicates Z: 20 18.324 2.162 0.859 0.359 0.895 0.632 CB 1.361 20 residues pruned to eliminate duplicates Z: 22 17.935 2.123 0.597 0.418 0.857 0.571 CB 1.467 22 residues pruned to eliminate duplicates Z: 28 28.779 2.169 0.773 0.616 0.926 0.556 CB 1.393 28 residues pruned to eliminate duplicates Z: 45 22.578 1.981 0.578 0.427 0.841 0.545 CB 1.397 45 residues pruned to eliminate duplicates Z: 17 15.489 2.111 0.747 0.441 0.812 0.625 CB 1.373 17 residues pruned to eliminate duplicates Z: 54 37.387 2.159 0.751 0.538 0.906 0.623 CB 1.446 54 residues pruned to eliminate duplicates Z: 21 19.645 2.228 0.664 0.390 0.850 0.550 CB 1.567 21 residues pruned to eliminate duplicates Z: 27 28.087 2.159 0.984 0.638 0.846 0.538 CB 1.336 27 residues pruned to eliminate duplicates Z: 6 9.066 1.904 0.427 0.661 0.800 0.800 CB 1.607 6 residues pruned to eliminate duplicates Z: 14 22.212 2.058 0.790 0.925 1.000 0.231 CB 1.173 14 residues pruned to eliminate duplicates Z: 12 18.797 2.170 0.740 0.360 0.909 0.545 CB 1.919 12 residues pruned to eliminate duplicates Z: 36 22.788 2.246 0.737 0.359 0.829 0.571 CB 1.387 36 residues pruned to eliminate duplicates Z: 10 7.620 1.847 0.554 0.282 0.778 0.444 N 1.456 10 residues pruned to eliminate duplicates Z: 33 28.303 2.181 0.690 0.430 0.969 0.719 CB 1.506 33 residues pruned to eliminate duplicates Z: 36 28.218 2.049 0.797 0.452 0.886 0.629 CB 1.537 36 residues pruned to eliminate duplicates Z: 7 10.516 2.164 0.388 0.378 1.000 0.833 CB 1.628 7 residues pruned to eliminate duplicates Z: 20 16.100 1.962 0.778 0.586 0.947 0.316 CB 1.029 20 residues pruned to eliminate duplicates Z: 15 18.961 2.276 0.677 0.422 0.929 0.786 CB 1.551 15 residues pruned to eliminate duplicates Z: 6 7.000 1.816 0.378 0.664 0.800 0.800 CA 1.343 Z: 36 22.538 2.144 0.558 0.383 0.943 0.629 CB 1.369 36 residues pruned to eliminate duplicates Z: 40 25.814 2.110 0.805 0.392 0.846 0.615 CB 1.438 40 residues pruned to eliminate duplicates Z: 26 17.932 2.031 0.568 0.397 0.880 0.680 CB 1.426 26 residues pruned to eliminate duplicates Z: 17 28.642 2.124 0.883 0.930 0.938 0.438 CB 1.336 17 residues pruned to eliminate duplicates Z: 11 22.003 2.248 0.993 0.488 0.900 0.700 CB 1.746 19 residues pruned to eliminate duplicates Z: 6 4.417 1.954 0.345 0.630 0.800 0.600 CB 0.832 6 residues pruned to eliminate duplicates Z: 16 16.744 2.128 0.606 0.430 0.800 0.800 CB 1.700 16 residues pruned to eliminate duplicates Z: 8 9.171 1.899 0.605 0.542 0.857 0.714 CA 1.274 7 residues pruned to eliminate duplicates Z: 21 29.371 2.153 0.505 0.908 0.950 0.750 CA 1.515 21 residues pruned to eliminate duplicates Z: 17 14.088 1.993 0.653 0.482 0.875 0.625 CB 1.244 17 residues pruned to eliminate duplicates Z: 13 12.797 2.033 0.383 0.845 1.000 0.750 CB 0.977 13 residues pruned to eliminate duplicates Z: 36 25.807 2.133 0.851 0.431 0.886 0.543 CB 1.341 36 residues pruned to eliminate duplicates Z: 6 6.107 1.790 0.253 0.662 0.800 0.800 N 1.310 6 residues pruned to eliminate duplicates Z: 44 23.370 2.192 0.615 0.358 0.814 0.558 CB 1.442 44 residues pruned to eliminate duplicates Z: 22 19.524 1.989 0.909 0.430 0.905 0.571 CB 1.333 21 residues pruned to eliminate duplicates Z: 26 17.814 2.114 0.758 0.389 0.800 0.560 CB 1.348 38 residues pruned to eliminate duplicates Z: 28 22.523 2.085 0.673 0.515 0.926 0.481 CB 1.322 26 residues pruned to eliminate duplicates Z: 7 4.178 1.717 0.078 0.248 1.000 0.667 CB 1.232 7 residues pruned to eliminate duplicates Z: 18 12.974 2.079 0.567 0.380 0.882 0.647 CB 1.244 18 residues pruned to eliminate duplicates Z: 16 10.746 1.700 0.744 0.270 0.933 0.400 CB 1.303 16 residues pruned to eliminate duplicates Z: 13 10.143 1.942 0.576 0.448 0.833 0.500 CB 1.212 13 residues pruned to eliminate duplicates Z: 23 18.972 2.075 0.640 0.366 0.955 0.500 CB 1.437 23 residues pruned to eliminate duplicates Z: 33 29.566 2.217 0.860 0.424 0.906 0.719 CB 1.514 33 residues pruned to eliminate duplicates Z: 27 16.357 2.149 0.778 0.312 0.769 0.500 CB 1.345 27 residues pruned to eliminate duplicates Z: 15 11.611 1.740 0.154 0.857 0.929 0.857 CB 1.227 15 residues pruned to eliminate duplicates Z: 12 13.463 2.131 0.608 0.382 0.818 0.545 CA 1.641 12 residues pruned to eliminate duplicates Z: 9 16.795 2.224 0.816 0.375 1.000 0.750 CB 1.680 9 residues pruned to eliminate duplicates Z: 23 17.938 2.194 0.566 0.400 0.864 0.636 CB 1.432 23 residues pruned to eliminate duplicates Z: 73 37.712 2.157 0.766 0.361 0.861 0.625 CB 1.573 73 residues pruned to eliminate duplicates Z: 37 27.243 2.148 0.764 0.440 0.861 0.667 CB 1.480 37 residues pruned to eliminate duplicates Z: 20 11.423 2.000 0.573 0.317 0.842 0.632 CB 1.211 21 residues pruned to eliminate duplicates Z: 7 16.424 2.086 0.655 0.805 1.000 1.000 CB 1.488 6 residues pruned to eliminate duplicates Z: 12 12.686 1.994 0.547 0.542 0.909 0.636 CB 1.309 12 residues pruned to eliminate duplicates Z: 9 16.099 2.080 0.926 0.836 0.875 0.750 CB 1.215 9 residues pruned to eliminate duplicates Z: 27 19.250 2.145 0.525 0.386 0.923 0.692 CB 1.411 27 residues pruned to eliminate duplicates Z: 10 9.517 1.905 0.740 0.264 0.889 0.556 CA 1.409 10 residues pruned to eliminate duplicates Z: 31 21.666 2.171 0.588 0.404 0.867 0.633 CB 1.464 31 residues pruned to eliminate duplicates Z: 20 28.059 2.102 1.134 0.445 0.947 0.737 CB 1.604 Z: 49 41.804 2.154 0.876 0.719 0.917 0.479 CB 1.336 67 residues pruned to eliminate duplicates Z: 61 34.986 2.142 0.751 0.494 0.850 0.583 CB 1.426 61 residues pruned to eliminate duplicates Z: 17 18.362 2.100 0.643 0.501 0.938 0.625 CB 1.418 17 residues pruned to eliminate duplicates Z: 16 17.095 1.799 0.718 0.853 1.000 0.733 CB 1.056 16 residues pruned to eliminate duplicates Z: 42 22.989 2.072 0.679 0.395 0.878 0.537 CB 1.313 42 residues pruned to eliminate duplicates Z: 17 35.255 2.117 1.241 0.930 0.938 0.438 CB 1.385 17 residues pruned to eliminate duplicates Z: 21 20.993 2.202 0.488 0.438 1.000 0.700 CB 1.527 21 residues pruned to eliminate duplicates Z: 55 32.660 2.221 0.663 0.409 0.926 0.593 CB 1.430 55 residues pruned to eliminate duplicates Z: 36 24.686 2.137 0.712 0.390 0.914 0.457 CB 1.401 36 residues pruned to eliminate duplicates Z: 16 32.875 2.148 1.129 0.937 0.933 0.400 CB 1.384 16 residues pruned to eliminate duplicates Z: 6 15.251 2.096 1.117 0.509 1.000 0.800 CB 1.523 6 residues pruned to eliminate duplicates Z: 33 29.136 2.207 0.668 0.421 1.000 0.594 CB 1.520 33 residues pruned to eliminate duplicates Z: 20 20.636 2.079 1.134 0.312 0.895 0.579 CB 1.469 20 residues pruned to eliminate duplicates Z: 6 5.057 1.528 1.099 0.474 0.800 0.600 CB 0.905 Z: 32 24.085 2.175 0.729 0.391 0.903 0.645 CB 1.430 32 residues pruned to eliminate duplicates Z: 13 16.368 2.117 0.613 0.557 0.917 0.667 CB 1.428 13 residues pruned to eliminate duplicates Z: 35 29.694 2.290 0.715 0.376 0.882 0.647 CB 1.678 35 residues pruned to eliminate duplicates Z: 7 5.211 1.836 0.161 0.625 0.833 0.667 CB 1.065 7 residues pruned to eliminate duplicates Z: 28 18.947 2.067 0.800 0.434 0.778 0.630 CB 1.349 28 residues pruned to eliminate duplicates Z: 49 29.964 2.175 0.791 0.425 0.833 0.604 CB 1.440 49 residues pruned to eliminate duplicates Z: 32 31.804 2.022 0.476 0.851 1.000 0.774 CB 1.416 32 residues pruned to eliminate duplicates Z: 20 28.235 2.193 0.359 0.938 1.000 1.000 CA 1.512 20 residues pruned to eliminate duplicates Z: 6 5.841 1.325 0.391 0.828 1.000 0.800 C 1.067 Z: 21 14.100 2.022 0.482 0.381 0.850 0.550 CB 1.405 21 residues pruned to eliminate duplicates Z: 21 29.930 2.137 0.477 0.926 1.000 0.900 CB 1.487 21 residues pruned to eliminate duplicates Z: 9 3.491 1.535 -0.080 0.638 1.000 0.625 CB 0.768 Z: 74 38.023 2.138 0.717 0.384 0.918 0.603 CB 1.494 81 residues pruned to eliminate duplicates Z: 43 28.307 2.173 0.688 0.363 0.929 0.571 CB 1.485 43 residues pruned to eliminate duplicates Z: 33 27.817 2.297 0.911 0.403 0.812 0.656 CB 1.528 33 residues pruned to eliminate duplicates Z: 15 20.006 2.242 0.810 0.367 0.929 0.643 CB 1.637 15 residues pruned to eliminate duplicates Z: 33 27.376 2.180 0.736 0.444 0.906 0.750 CB 1.495 33 residues pruned to eliminate duplicates Z: 20 19.785 2.139 0.898 0.361 0.947 0.579 CB 1.372 20 residues pruned to eliminate duplicates Z: 20 35.111 2.201 1.263 0.736 0.947 0.684 CB 1.381 20 residues pruned to eliminate duplicates Z: 10 5.483 2.127 0.390 0.155 0.889 0.333 CB 1.061 10 residues pruned to eliminate duplicates Z: 15 18.754 1.990 0.681 0.873 1.000 0.643 CB 1.092 15 residues pruned to eliminate duplicates Z: 31 24.953 2.187 0.590 0.431 0.933 0.733 CB 1.508 31 residues pruned to eliminate duplicates Z: 19 14.552 2.028 0.736 0.384 0.833 0.444 CB 1.322 19 residues pruned to eliminate duplicates Z: 32 36.361 2.100 0.729 0.880 0.968 0.710 CB 1.347 32 residues pruned to eliminate duplicates Z: 6 3.199 1.514 0.246 0.698 0.800 0.600 CB 0.791 6 residues pruned to eliminate duplicates Z: 8 4.662 1.889 0.334 0.401 0.857 0.571 CB 0.906 8 residues pruned to eliminate duplicates Z: 6 3.589 1.428 0.298 0.403 1.000 0.600 CB 0.959 Z: 16 27.592 2.093 0.741 0.871 1.000 0.533 CB 1.425 16 residues pruned to eliminate duplicates Z: 28 27.713 2.116 0.795 0.467 0.963 0.667 CB 1.508 28 residues pruned to eliminate duplicates Z: 14 14.862 2.003 0.598 0.422 0.923 0.615 CB 1.514 14 residues pruned to eliminate duplicates Z: 6 5.179 1.549 0.634 0.802 0.800 0.600 N 0.879 6 residues pruned to eliminate duplicates Z: 15 16.001 2.000 0.684 0.763 0.857 0.357 CB 1.173 15 residues pruned to eliminate duplicates Z: 6 3.014 1.601 0.138 0.304 0.800 0.600 CA 1.150 Z: 11 11.998 1.914 0.620 0.616 0.800 0.600 CA 1.370 11 residues pruned to eliminate duplicates Z: 6 5.203 2.029 0.283 0.215 1.000 0.600 CB 1.250 Z: 6 3.211 1.546 -0.037 0.462 1.000 0.400 CA 1.003 4 residues pruned to eliminate duplicates Z: 12 10.037 2.013 0.744 0.353 0.818 0.545 CB 1.236 12 residues pruned to eliminate duplicates Z: 8 13.658 1.783 1.238 0.721 0.857 0.857 CB 1.237 8 residues pruned to eliminate duplicates Z: 33 31.563 2.160 0.795 0.453 0.969 0.562 CB 1.559 39 residues pruned to eliminate duplicates Z: 42 22.097 2.018 0.660 0.430 0.854 0.561 CB 1.297 42 residues pruned to eliminate duplicates Z: 18 24.470 2.103 0.861 0.729 0.882 0.529 CB 1.399 18 residues pruned to eliminate duplicates Z: 13 11.008 1.864 0.143 0.938 1.000 0.917 CB 1.038 13 residues pruned to eliminate duplicates Z: 35 28.659 2.262 0.774 0.397 0.853 0.676 CB 1.600 35 residues pruned to eliminate duplicates Z: 39 31.524 2.090 0.522 0.637 0.921 0.737 CA 1.536 39 residues pruned to eliminate duplicates Z: 12 14.754 2.156 0.687 0.453 0.818 0.636 CA 1.569 5 residues pruned to eliminate duplicates Z: 6 6.978 2.014 0.542 0.805 1.000 1.000 CB 0.770 Z: 10 8.899 1.739 0.532 0.599 0.778 0.444 CB 1.302 10 residues pruned to eliminate duplicates Z: 36 21.493 2.029 0.664 0.486 0.886 0.543 CB 1.232 36 residues pruned to eliminate duplicates Z: 8 9.268 1.612 0.907 0.687 0.857 0.857 CA 1.120 8 residues pruned to eliminate duplicates Z: 6 6.361 1.946 0.610 0.340 0.800 0.600 CB 1.351 6 residues pruned to eliminate duplicates Z: 10 6.569 1.611 0.298 0.481 1.000 0.444 CB 1.067 Z: 11 24.551 2.398 0.817 0.548 1.000 0.800 CB 1.700 11 residues pruned to eliminate duplicates Z: 7 13.862 2.291 1.225 0.313 0.833 0.667 CB 1.638 7 residues pruned to eliminate duplicates Z: 8 25.326 2.313 1.014 0.647 1.000 1.000 CB 1.791 8 residues pruned to eliminate duplicates Z: 6 9.347 1.759 0.720 0.662 1.000 0.800 CA 1.189 Using tripeptides from previous cycle as seeds Z: 27 26.658 2.160 0.770 0.566 0.923 0.615 CB 1.390 27 residues pruned to eliminate duplicates Z: 27 29.191 2.177 0.829 0.584 0.923 0.577 CB 1.437 27 residues pruned to eliminate duplicates Z: 30 23.223 2.087 0.682 0.512 0.897 0.552 CB 1.354 30 residues pruned to eliminate duplicates Z: 13 17.191 2.083 0.768 0.861 0.917 0.333 CB 1.079 15 residues pruned to eliminate duplicates Z: 12 19.709 2.100 1.005 0.844 1.000 0.182 CB 1.050 12 residues pruned to eliminate duplicates Z: 30 24.119 2.039 0.791 0.537 0.897 0.517 CB 1.319 30 residues pruned to eliminate duplicates Z: 28 25.706 2.074 0.821 0.564 0.926 0.407 CB 1.329 28 residues pruned to eliminate duplicates Z: 28 30.329 2.175 0.882 0.600 0.926 0.444 CB 1.399 29 residues pruned to eliminate duplicates Z: 12 17.664 2.135 0.738 0.860 0.909 0.091 CB 1.161 12 residues pruned to eliminate duplicates Z: 30 24.136 2.024 0.833 0.545 0.897 0.552 CB 1.290 30 residues pruned to eliminate duplicates Z: 16 17.247 2.158 0.683 0.627 0.933 0.600 CB 1.166 16 residues pruned to eliminate duplicates Z: 26 25.420 2.179 0.738 0.590 0.880 0.480 CB 1.399 32 residues pruned to eliminate duplicates Z: 17 16.837 2.077 0.605 0.564 0.938 0.438 CB 1.267 17 residues pruned to eliminate duplicates Z: 28 27.654 2.172 0.883 0.606 0.889 0.593 CB 1.324 28 residues pruned to eliminate duplicates Z: 27 24.854 2.086 0.975 0.576 0.846 0.423 CB 1.300 27 residues pruned to eliminate duplicates Z: 28 27.267 2.141 0.944 0.634 0.889 0.630 CB 1.251 28 residues pruned to eliminate duplicates Z: 7 8.661 1.979 0.414 0.493 1.000 0.667 CA 1.272 7 residues pruned to eliminate duplicates Z: 16 21.306 2.166 0.926 0.520 0.867 0.800 CB 1.492 16 residues pruned to eliminate duplicates Z: 18 21.425 2.073 1.183 0.507 0.824 0.647 CB 1.384 18 residues pruned to eliminate duplicates Z: 18 22.316 2.029 0.882 0.528 0.941 0.706 CB 1.465 18 residues pruned to eliminate duplicates Z: 59 40.038 2.182 0.848 0.491 0.948 0.603 CB 1.387 59 residues pruned to eliminate duplicates Z: 8 6.047 1.700 1.047 0.594 0.714 0.571 CB 0.841 8 residues pruned to eliminate duplicates Z: 28 30.864 2.116 1.001 0.617 0.926 0.556 CB 1.357 28 residues pruned to eliminate duplicates Z: 16 30.432 2.201 0.907 0.874 0.933 0.800 CB 1.460 16 residues pruned to eliminate duplicates Z: 17 28.802 2.159 0.793 0.817 0.938 0.688 CB 1.507 17 residues pruned to eliminate duplicates Z: 16 25.059 2.170 0.640 0.878 0.867 0.533 CB 1.523 16 residues pruned to eliminate duplicates Z: 15 30.482 2.281 0.743 0.910 0.929 0.500 CB 1.565 15 residues pruned to eliminate duplicates Z: 28 37.828 2.225 0.801 0.763 0.889 0.519 CB 1.619 35 residues pruned to eliminate duplicates Z: 15 31.029 2.158 0.821 0.877 1.000 0.286 CB 1.532 15 residues pruned to eliminate duplicates Z: 14 38.780 2.328 1.026 0.916 1.000 0.385 CB 1.611 14 residues pruned to eliminate duplicates Z: 14 41.209 2.353 1.121 0.924 1.000 0.462 CB 1.609 14 residues pruned to eliminate duplicates Z: 14 38.532 2.327 1.056 0.928 1.000 0.385 CB 1.565 14 residues pruned to eliminate duplicates Z: 15 33.655 2.296 1.194 0.865 0.929 0.429 CB 1.408 15 residues pruned to eliminate duplicates Z: 15 32.340 2.260 1.138 0.858 0.929 0.429 CB 1.419 15 residues pruned to eliminate duplicates Z: 17 31.915 2.120 1.189 0.827 1.000 0.312 CB 1.296 17 residues pruned to eliminate duplicates Z: 16 28.831 2.222 1.038 0.809 0.867 0.600 CB 1.449 16 residues pruned to eliminate duplicates Z: 50 39.695 2.200 0.815 0.497 0.939 0.673 CB 1.518 50 residues pruned to eliminate duplicates Z: 34 28.753 2.137 0.725 0.407 0.939 0.758 CB 1.593 34 residues pruned to eliminate duplicates Z: 43 25.563 2.127 0.724 0.382 0.833 0.571 CB 1.465 43 residues pruned to eliminate duplicates Z: 8 7.647 2.083 0.258 0.256 0.857 0.571 CA 1.702 8 residues pruned to eliminate duplicates Z: 37 23.969 2.091 0.695 0.351 0.889 0.583 CB 1.490 37 residues pruned to eliminate duplicates Z: 10 8.953 2.146 0.450 0.300 0.778 0.556 CB 1.540 10 residues pruned to eliminate duplicates Z: 35 30.625 2.183 0.818 0.406 0.941 0.676 CB 1.552 35 residues pruned to eliminate duplicates Z: 56 33.337 2.216 0.606 0.410 0.927 0.564 CB 1.496 56 residues pruned to eliminate duplicates Z: 28 24.249 2.230 0.581 0.415 0.963 0.667 CB 1.503 28 residues pruned to eliminate duplicates Z: 51 33.863 2.166 0.734 0.408 0.940 0.700 CB 1.494 51 residues pruned to eliminate duplicates Z: 35 24.489 2.172 0.652 0.382 0.853 0.588 CB 1.555 35 residues pruned to eliminate duplicates Z: 61 42.113 2.188 0.830 0.507 0.950 0.583 CB 1.419 61 residues pruned to eliminate duplicates Z: 7 5.511 1.558 0.673 0.381 1.000 0.667 CB 0.980 7 residues pruned to eliminate duplicates Z: 27 22.910 2.103 0.616 0.464 0.962 0.692 CB 1.426 27 residues pruned to eliminate duplicates Z: 19 17.758 2.108 0.480 0.440 1.000 0.556 CB 1.428 19 residues pruned to eliminate duplicates Z: 33 25.321 2.181 0.702 0.345 0.938 0.594 CB 1.523 33 residues pruned to eliminate duplicates Z: 38 26.647 2.134 0.711 0.397 0.892 0.622 CB 1.499 38 residues pruned to eliminate duplicates Z: 26 25.124 2.202 0.580 0.457 1.000 0.600 CB 1.509 26 residues pruned to eliminate duplicates Z: 49 34.058 2.218 0.728 0.382 0.958 0.583 CB 1.517 49 residues pruned to eliminate duplicates Z: 34 25.240 2.169 0.655 0.425 0.970 0.636 CB 1.363 34 residues pruned to eliminate duplicates Z: 34 32.047 2.211 0.763 0.421 1.000 0.576 CB 1.555 34 residues pruned to eliminate duplicates Z: 33 28.788 2.208 0.812 0.415 0.906 0.656 CB 1.533 33 residues pruned to eliminate duplicates Z: 34 28.531 2.210 0.634 0.433 0.939 0.606 CB 1.570 34 residues pruned to eliminate duplicates Z: 26 25.447 2.115 0.754 0.485 1.000 0.760 CB 1.392 26 residues pruned to eliminate duplicates Z: 28 22.306 2.070 0.662 0.476 0.963 0.704 CB 1.327 28 residues pruned to eliminate duplicates Z: 37 25.908 2.099 0.656 0.403 0.944 0.611 CB 1.456 37 residues pruned to eliminate duplicates Z: 25 23.181 2.190 0.666 0.436 0.958 0.625 CB 1.446 25 residues pruned to eliminate duplicates Z: 36 26.571 2.189 0.627 0.406 0.943 0.686 CB 1.476 36 residues pruned to eliminate duplicates Z: 49 32.912 2.209 0.732 0.389 0.938 0.604 CB 1.490 49 residues pruned to eliminate duplicates Z: 49 30.474 2.177 0.535 0.442 0.938 0.688 CB 1.490 49 residues pruned to eliminate duplicates Z: 37 26.445 2.136 0.732 0.371 0.944 0.583 CB 1.448 37 residues pruned to eliminate duplicates Z: 43 29.814 2.218 0.752 0.404 0.905 0.643 CB 1.448 43 residues pruned to eliminate duplicates Z: 60 36.634 2.250 0.744 0.427 0.864 0.542 CB 1.517 60 residues pruned to eliminate duplicates Z: 57 34.230 2.232 0.671 0.394 0.911 0.536 CB 1.506 57 residues pruned to eliminate duplicates Z: 48 37.531 2.218 0.847 0.406 0.957 0.638 CB 1.541 48 residues pruned to eliminate duplicates Z: 21 16.915 2.086 0.873 0.450 0.800 0.550 CB 1.273 21 residues pruned to eliminate duplicates Z: 11 10.838 2.102 0.924 0.363 0.900 0.400 CB 1.091 11 residues pruned to eliminate duplicates Z: 70 35.130 2.230 0.596 0.354 0.913 0.594 CB 1.524 70 residues pruned to eliminate duplicates Z: 21 18.862 2.115 0.715 0.404 0.900 0.600 CB 1.429 21 residues pruned to eliminate duplicates Z: 27 22.773 2.241 0.580 0.407 0.885 0.577 CB 1.572 27 residues pruned to eliminate duplicates Z: 40 34.816 2.188 0.853 0.569 0.872 0.641 CB 1.475 40 residues pruned to eliminate duplicates Z: 12 16.473 2.156 0.550 0.432 1.000 0.636 CA 1.594 12 residues pruned to eliminate duplicates Z: 56 35.325 2.248 0.684 0.415 0.927 0.582 CB 1.483 56 residues pruned to eliminate duplicates Z: 21 18.049 2.141 0.806 0.361 0.900 0.550 CB 1.348 21 residues pruned to eliminate duplicates Z: 42 29.543 2.155 0.636 0.560 0.878 0.634 CB 1.407 42 residues pruned to eliminate duplicates Z: 19 19.405 2.265 0.632 0.456 0.944 0.722 CB 1.371 19 residues pruned to eliminate duplicates Z: 29 26.006 2.288 0.757 0.443 0.893 0.571 CB 1.451 29 residues pruned to eliminate duplicates Z: 29 26.525 2.307 0.747 0.466 0.893 0.714 CB 1.443 29 residues pruned to eliminate duplicates Z: 57 31.902 2.202 0.696 0.385 0.857 0.661 CB 1.504 57 residues pruned to eliminate duplicates Z: 34 31.552 2.337 0.776 0.360 0.909 0.636 CB 1.692 34 residues pruned to eliminate duplicates Z: 25 16.944 2.106 0.733 0.388 0.792 0.625 CB 1.348 25 residues pruned to eliminate duplicates Z: 11 20.669 2.359 0.651 0.498 1.000 0.800 CA 1.682 11 residues pruned to eliminate duplicates Z: 45 28.273 2.148 0.588 0.392 0.932 0.523 CB 1.504 45 residues pruned to eliminate duplicates Z: 9 5.993 2.002 0.397 0.214 0.750 0.375 CA 1.414 9 residues pruned to eliminate duplicates Z: 13 12.252 2.207 0.571 0.362 0.833 0.500 CB 1.420 13 residues pruned to eliminate duplicates Z: 44 33.554 2.179 0.881 0.392 0.930 0.605 CB 1.505 44 residues pruned to eliminate duplicates Z: 19 25.189 2.358 0.842 0.461 0.889 0.778 CB 1.600 19 residues pruned to eliminate duplicates Z: 36 29.159 2.242 0.810 0.342 0.886 0.600 CB 1.630 36 residues pruned to eliminate duplicates Z: 19 27.167 2.370 0.929 0.416 0.944 0.722 CB 1.619 19 residues pruned to eliminate duplicates Z: 36 29.891 2.230 0.878 0.356 0.886 0.571 CB 1.592 36 residues pruned to eliminate duplicates Z: 19 21.157 2.213 0.976 0.411 0.889 0.667 CB 1.408 19 residues pruned to eliminate duplicates Z: 59 41.121 2.235 0.856 0.394 0.914 0.690 CB 1.593 58 residues pruned to eliminate duplicates Z: 6 6.894 1.901 0.257 0.505 1.000 0.800 CB 1.284 6 residues pruned to eliminate duplicates Z: 23 22.184 2.261 0.685 0.292 0.864 0.636 CB 1.816 23 residues pruned to eliminate duplicates Z: 35 29.823 2.321 0.694 0.367 0.912 0.676 CB 1.646 35 residues pruned to eliminate duplicates Z: 42 22.630 2.093 0.719 0.348 0.780 0.610 CB 1.485 42 residues pruned to eliminate duplicates Z: 37 26.998 2.149 0.885 0.388 0.833 0.667 CB 1.502 37 residues pruned to eliminate duplicates Z: 28 21.454 2.252 0.647 0.283 0.852 0.556 CB 1.670 28 residues pruned to eliminate duplicates Z: 66 38.153 2.230 0.736 0.360 0.908 0.615 CB 1.566 66 residues pruned to eliminate duplicates Z: 36 27.626 2.270 0.724 0.366 0.857 0.571 CB 1.608 36 residues pruned to eliminate duplicates Z: 62 34.773 2.237 0.699 0.376 0.885 0.623 CB 1.511 62 residues pruned to eliminate duplicates Z: 25 21.694 2.189 0.642 0.362 0.875 0.625 CB 1.633 25 residues pruned to eliminate duplicates Z: 44 29.869 2.290 0.696 0.366 0.837 0.605 CB 1.618 44 residues pruned to eliminate duplicates Z: 36 26.266 2.233 0.687 0.388 0.829 0.743 CB 1.602 36 residues pruned to eliminate duplicates Z: 68 36.459 2.197 0.752 0.353 0.881 0.612 CB 1.540 68 residues pruned to eliminate duplicates Z: 38 24.598 2.184 0.690 0.345 0.838 0.649 CB 1.549 38 residues pruned to eliminate duplicates Z: 22 30.943 2.218 0.710 0.796 0.905 0.714 CA 1.518 22 residues pruned to eliminate duplicates Z: 28 30.850 2.191 0.613 0.683 0.963 0.852 CB 1.475 28 residues pruned to eliminate duplicates Z: 24 28.235 2.163 0.569 0.759 0.913 0.696 CB 1.509 24 residues pruned to eliminate duplicates Z: 21 33.853 2.277 0.746 0.840 0.900 0.750 CB 1.579 21 residues pruned to eliminate duplicates Z: 21 37.035 2.250 0.836 0.846 0.950 0.900 CB 1.568 21 residues pruned to eliminate duplicates Z: 46 49.366 2.234 0.696 0.752 1.000 0.822 CB 1.552 58 residues pruned to eliminate duplicates Z: 22 32.878 2.229 0.870 0.803 0.857 0.714 CA 1.542 22 residues pruned to eliminate duplicates Z: 21 33.936 2.282 0.743 0.842 0.900 0.700 CB 1.580 21 residues pruned to eliminate duplicates Z: 38 40.109 2.239 0.650 0.706 0.919 0.649 CB 1.610 38 residues pruned to eliminate duplicates Z: 23 30.571 2.228 0.510 0.773 0.955 0.727 CA 1.594 23 residues pruned to eliminate duplicates Z: 21 33.470 2.282 0.763 0.805 0.900 0.700 CA 1.584 21 residues pruned to eliminate duplicates Z: 21 32.127 2.260 0.716 0.803 0.900 0.550 CA 1.579 21 residues pruned to eliminate duplicates Z: 22 34.813 2.199 0.798 0.853 0.952 0.571 CB 1.491 22 residues pruned to eliminate duplicates Z: 41 43.181 2.168 0.966 0.696 0.900 0.550 CB 1.489 41 residues pruned to eliminate duplicates Z: 21 34.241 2.262 0.836 0.838 0.900 0.500 CB 1.531 21 residues pruned to eliminate duplicates Z: 19 42.683 2.390 0.914 0.881 0.944 0.667 CB 1.687 19 residues pruned to eliminate duplicates Z: 20 33.432 2.284 0.710 0.903 0.947 0.684 CA 1.478 20 residues pruned to eliminate duplicates Z: 42 45.869 2.187 0.768 0.759 0.976 0.659 CB 1.509 42 residues pruned to eliminate duplicates Z: 39 47.676 2.253 0.749 0.792 0.974 0.684 CB 1.560 39 residues pruned to eliminate duplicates Z: 47 50.507 2.195 0.821 0.750 1.000 0.543 CB 1.491 47 residues pruned to eliminate duplicates Z: 22 29.497 2.205 0.703 0.693 1.000 0.619 CB 1.437 22 residues pruned to eliminate duplicates Z: 30 25.690 2.080 0.785 0.622 0.897 0.586 CB 1.277 30 residues pruned to eliminate duplicates Z: 24 34.306 2.166 1.037 0.676 0.957 0.609 CB 1.442 24 residues pruned to eliminate duplicates Z: 23 31.155 2.166 0.813 0.668 0.955 0.545 CB 1.517 23 residues pruned to eliminate duplicates Z: 23 29.733 2.192 0.944 0.672 0.909 0.455 CB 1.396 23 residues pruned to eliminate duplicates Z: 25 28.912 2.096 0.795 0.659 0.958 0.500 CB 1.413 25 residues pruned to eliminate duplicates Z: 29 33.893 2.123 0.922 0.656 0.964 0.536 CB 1.408 29 residues pruned to eliminate duplicates Z: 31 33.900 2.106 0.898 0.651 0.933 0.533 CB 1.442 31 residues pruned to eliminate duplicates Z: 29 35.540 2.143 0.956 0.674 0.964 0.571 CB 1.415 29 residues pruned to eliminate duplicates Z: 43 49.533 2.232 0.946 0.755 0.952 0.500 CB 1.473 43 residues pruned to eliminate duplicates Z: 20 28.751 2.236 0.892 0.710 0.947 0.579 CB 1.360 20 residues pruned to eliminate duplicates Z: 21 33.322 2.243 0.926 0.717 1.000 0.650 CB 1.417 21 residues pruned to eliminate duplicates Z: 10 16.211 2.036 1.100 0.565 0.889 0.444 CB 1.336 10 residues pruned to eliminate duplicates Z: 18 16.415 1.967 0.667 0.512 0.882 0.588 CB 1.360 18 residues pruned to eliminate duplicates Z: 27 25.437 2.090 0.661 0.611 0.923 0.423 CB 1.401 27 residues pruned to eliminate duplicates Z: 25 19.055 2.182 0.589 0.576 0.792 0.458 CB 1.317 25 residues pruned to eliminate duplicates Z: 46 36.202 2.227 0.669 0.531 0.933 0.578 CB 1.509 46 residues pruned to eliminate duplicates Z: 64 39.093 2.188 0.773 0.484 0.857 0.571 CB 1.505 64 residues pruned to eliminate duplicates Z: 55 30.424 2.068 0.817 0.384 0.852 0.537 CB 1.463 55 residues pruned to eliminate duplicates Z: 66 39.349 2.191 0.790 0.489 0.908 0.523 CB 1.386 66 residues pruned to eliminate duplicates Z: 39 25.850 2.164 0.672 0.444 0.842 0.632 CB 1.457 39 residues pruned to eliminate duplicates Z: 32 21.395 2.183 0.647 0.373 0.871 0.581 CB 1.406 32 residues pruned to eliminate duplicates Z: 38 29.642 2.204 0.758 0.426 0.946 0.622 CB 1.436 38 residues pruned to eliminate duplicates Z: 33 25.616 2.253 0.638 0.412 0.844 0.500 CB 1.595 33 residues pruned to eliminate duplicates Z: 30 28.001 2.217 0.693 0.444 0.931 0.655 CB 1.576 30 residues pruned to eliminate duplicates Z: 54 39.444 2.213 0.828 0.515 0.887 0.660 CB 1.488 54 residues pruned to eliminate duplicates Z: 49 28.051 2.176 0.714 0.394 0.812 0.583 CB 1.495 49 residues pruned to eliminate duplicates Z: 29 26.762 2.160 0.651 0.526 0.929 0.786 CB 1.489 29 residues pruned to eliminate duplicates Z: 57 30.800 2.132 0.532 0.411 0.893 0.554 CB 1.550 70 residues pruned to eliminate duplicates Z: 52 33.284 2.185 0.668 0.497 0.882 0.529 CB 1.452 52 residues pruned to eliminate duplicates Z: 53 31.397 2.154 0.638 0.491 0.904 0.538 CB 1.377 53 residues pruned to eliminate duplicates Z: 36 31.060 2.201 0.775 0.454 0.886 0.629 CB 1.590 36 residues pruned to eliminate duplicates Z: 44 30.676 2.200 0.858 0.414 0.837 0.651 CB 1.496 44 residues pruned to eliminate duplicates Z: 47 24.790 2.121 0.756 0.394 0.804 0.478 CB 1.366 47 residues pruned to eliminate duplicates Z: 37 27.019 2.160 0.801 0.346 0.889 0.556 CB 1.539 37 residues pruned to eliminate duplicates Z: 39 27.848 2.146 0.740 0.403 0.947 0.579 CB 1.414 39 residues pruned to eliminate duplicates Z: 14 20.995 2.146 0.835 0.414 1.000 0.692 CA 1.617 14 residues pruned to eliminate duplicates Z: 25 20.898 2.142 0.563 0.400 0.958 0.667 CB 1.477 25 residues pruned to eliminate duplicates Z: 45 32.692 2.198 0.747 0.448 0.909 0.636 CB 1.490 45 residues pruned to eliminate duplicates Z: 44 26.300 2.106 0.652 0.379 0.884 0.581 CB 1.484 44 residues pruned to eliminate duplicates Z: 30 25.085 2.168 0.664 0.421 0.931 0.724 CB 1.505 30 residues pruned to eliminate duplicates Z: 29 22.576 2.129 0.678 0.405 0.857 0.571 CB 1.540 29 residues pruned to eliminate duplicates Z: 28 22.617 2.156 0.663 0.417 0.926 0.519 CB 1.430 28 residues pruned to eliminate duplicates Z: 27 16.191 2.075 0.678 0.365 0.808 0.500 CB 1.306 27 residues pruned to eliminate duplicates Z: 14 12.684 2.145 0.976 0.312 0.769 0.615 CB 1.330 14 residues pruned to eliminate duplicates Z: 19 16.612 2.174 1.142 0.308 0.778 0.667 CB 1.338 19 residues pruned to eliminate duplicates Z: 20 17.748 2.175 1.012 0.325 0.842 0.526 CB 1.338 20 residues pruned to eliminate duplicates Z: 15 10.498 2.000 0.918 0.299 0.786 0.357 CB 1.165 15 residues pruned to eliminate duplicates Z: 22 16.683 2.072 1.178 0.293 0.810 0.524 CB 1.257 22 residues pruned to eliminate duplicates Z: 24 13.030 2.016 0.720 0.284 0.826 0.522 CB 1.210 24 residues pruned to eliminate duplicates Z: 19 16.950 2.085 0.912 0.351 0.889 0.667 CB 1.325 19 residues pruned to eliminate duplicates Z: 20 16.534 2.121 0.903 0.329 0.842 0.579 CB 1.345 20 residues pruned to eliminate duplicates Z: 19 15.059 2.124 0.836 0.343 0.833 0.611 CB 1.296 19 residues pruned to eliminate duplicates Z: 20 14.015 2.103 0.853 0.295 0.789 0.579 CB 1.314 20 residues pruned to eliminate duplicates Z: 29 27.162 2.225 0.931 0.368 0.893 0.643 CB 1.541 42 residues pruned to eliminate duplicates Z: 6 4.322 1.613 0.566 0.288 0.800 0.400 C 1.214 6 residues pruned to eliminate duplicates Z: 37 29.540 2.230 0.857 0.418 0.889 0.639 CB 1.457 30 residues pruned to eliminate duplicates Z: 6 5.321 1.661 0.396 0.342 1.000 0.800 CB 1.219 6 residues pruned to eliminate duplicates Z: 21 22.389 2.133 0.697 0.468 0.950 0.800 CB 1.505 21 residues pruned to eliminate duplicates Z: 12 12.224 2.244 0.446 0.386 0.818 0.545 CB 1.566 12 residues pruned to eliminate duplicates Z: 12 14.469 2.240 0.660 0.370 0.818 0.545 CA 1.648 12 residues pruned to eliminate duplicates Z: 28 22.472 2.217 0.672 0.365 0.852 0.630 CB 1.584 28 residues pruned to eliminate duplicates Z: 16 16.025 2.193 0.738 0.344 0.800 0.400 CB 1.608 16 residues pruned to eliminate duplicates Z: 13 17.055 2.200 0.787 0.423 0.833 0.583 CA 1.627 13 residues pruned to eliminate duplicates Z: 14 5.192 1.886 0.588 0.186 0.615 0.231 CB 1.139 20 residues pruned to eliminate duplicates Z: 13 15.312 2.129 0.714 0.366 0.917 0.500 CB 1.525 13 residues pruned to eliminate duplicates Z: 21 20.954 2.263 0.976 0.385 0.800 0.550 CB 1.479 20 residues pruned to eliminate duplicates Z: 6 5.275 1.903 0.457 0.322 1.000 0.600 CA 1.035 6 residues pruned to eliminate duplicates Z: 22 17.012 2.202 0.880 0.387 0.714 0.619 CB 1.415 22 residues pruned to eliminate duplicates Z: 19 23.046 2.276 0.927 0.405 0.889 0.667 CB 1.539 21 residues pruned to eliminate duplicates Z: 6 3.417 1.944 0.215 0.117 0.800 0.200 CA 1.310 3 residues pruned to eliminate duplicates Z: 7 6.461 1.969 0.432 0.554 0.833 0.333 CB 1.065 Z: 7 4.441 1.565 0.799 0.393 0.667 0.667 CB 1.081 Z: 7 6.426 1.514 0.873 0.446 1.000 0.833 N 0.978 6 residues pruned to eliminate duplicates Z: 6 8.753 1.808 1.160 0.358 1.000 0.400 CA 1.168 4 residues pruned to eliminate duplicates Z: 7 7.128 1.639 0.763 0.334 0.833 0.500 C 1.448 6 residues pruned to eliminate duplicates Z: 6 5.552 1.779 0.478 0.428 0.800 0.600 CA 1.272 5 residues pruned to eliminate duplicates 231 residues left after pruning, divided into chains as follows: A: 108 B: 112 C: 11 CC for partial structure against native data = 36.18 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.463, Connect. = 0.711 for dens.mod. cycle 1 = 0.300, Contrast = 0.536, Connect. = 0.743 for dens.mod. cycle 2 = 0.300, Contrast = 0.647, Connect. = 0.776 for dens.mod. cycle 3 = 0.300, Contrast = 0.660, Connect. = 0.779 for dens.mod. cycle 4 = 0.300, Contrast = 0.677, Connect. = 0.782 for dens.mod. cycle 5 = 0.300, Contrast = 0.685, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.693, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.698, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.703, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.706, Connect. = 0.789 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1288 peaks > 0.5 sigma used to seed fragment search Space for about 357 unique residues taking solvent into account 325 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 23.736 2.135 0.507 0.904 0.875 0.750 CB 1.501 B: 16 30.340 2.238 0.671 0.915 0.933 0.667 CB 1.586 16 residues pruned to eliminate duplicates C: 10 9.455 1.907 0.757 0.534 0.778 0.556 CB 1.169 D: 15 19.957 2.015 0.688 0.861 0.929 0.714 CB 1.241 E: 29 22.203 2.201 0.809 0.406 0.857 0.536 CB 1.357 10 residues pruned to eliminate duplicates F: 36 22.432 2.207 0.632 0.319 0.800 0.600 CB 1.608 G: 12 7.513 1.941 0.325 0.365 0.727 0.455 CB 1.399 12 residues pruned to eliminate duplicates H: 16 30.081 2.200 0.716 0.939 0.933 0.733 CB 1.532 17 residues pruned to eliminate duplicates I: 15 28.377 2.249 0.535 0.931 1.000 1.000 CB 1.535 17 residues pruned to eliminate duplicates J: 14 22.388 2.136 0.799 0.834 1.000 0.385 CB 1.211 15 residues pruned to eliminate duplicates K: 16 40.035 2.257 1.092 0.942 1.000 0.667 CB 1.519 14 residues pruned to eliminate duplicates L: 35 23.062 2.089 0.683 0.466 0.882 0.529 CB 1.320 M: 20 15.694 2.012 0.624 0.403 0.895 0.684 CB 1.364 6 residues pruned to eliminate duplicates N: 14 15.477 2.105 0.617 0.368 0.923 0.615 CA 1.575 12 residues pruned to eliminate duplicates O: 48 32.822 2.171 0.823 0.392 0.894 0.553 CB 1.517 22 residues pruned to eliminate duplicates P: 12 18.913 2.262 0.976 0.477 0.818 0.727 CA 1.595 12 residues pruned to eliminate duplicates Q: 16 30.201 2.175 0.932 0.939 0.867 0.733 CB 1.488 16 residues pruned to eliminate duplicates R: 29 25.106 2.250 0.582 0.481 0.929 0.714 CB 1.463 32 residues pruned to eliminate duplicates S: 23 21.166 2.199 0.628 0.390 0.864 0.591 CB 1.640 23 residues pruned to eliminate duplicates T: 40 27.253 2.184 0.668 0.408 0.923 0.615 CB 1.429 40 residues pruned to eliminate duplicates U: 17 20.725 2.168 0.669 0.677 0.938 0.500 CB 1.298 17 residues pruned to eliminate duplicates V: 13 20.385 2.216 0.838 0.434 0.917 0.583 CA 1.688 14 residues pruned to eliminate duplicates W: 34 27.176 2.181 0.685 0.405 0.939 0.697 CB 1.514 35 residues pruned to eliminate duplicates X: 10 20.397 2.311 0.741 0.572 1.000 0.667 CA 1.576 10 residues pruned to eliminate duplicates Y: 33 29.946 2.227 0.703 0.421 0.938 0.562 CB 1.616 33 residues pruned to eliminate duplicates Z: 37 28.477 2.164 0.815 0.409 0.889 0.694 CB 1.496 37 residues pruned to eliminate duplicates Z: 10 8.472 1.957 0.871 0.397 0.778 0.667 CB 1.105 10 residues pruned to eliminate duplicates Z: 19 22.166 2.241 0.691 0.451 0.889 0.611 CB 1.631 19 residues pruned to eliminate duplicates Z: 18 13.114 1.792 0.884 0.403 0.824 0.647 CB 1.267 Z: 12 10.345 1.992 0.685 0.443 0.818 0.545 CB 1.204 12 residues pruned to eliminate duplicates Z: 41 35.352 2.126 0.909 0.633 0.875 0.500 CB 1.389 48 residues pruned to eliminate duplicates Z: 23 19.966 2.081 0.736 0.382 0.909 0.545 CB 1.469 23 residues pruned to eliminate duplicates Z: 57 39.412 2.251 0.750 0.413 0.929 0.589 CB 1.578 57 residues pruned to eliminate duplicates Z: 28 20.522 2.121 0.656 0.367 0.852 0.667 CB 1.523 25 residues pruned to eliminate duplicates Z: 13 18.917 2.161 0.847 0.429 0.917 0.667 CA 1.606 13 residues pruned to eliminate duplicates Z: 36 28.758 2.086 0.684 0.426 0.971 0.600 CB 1.538 36 residues pruned to eliminate duplicates Z: 20 33.769 2.095 0.803 0.946 1.000 0.684 CA 1.419 20 residues pruned to eliminate duplicates Z: 14 21.009 2.167 0.725 0.832 0.923 0.692 CB 1.267 14 residues pruned to eliminate duplicates Z: 68 36.597 2.200 0.717 0.481 0.851 0.657 CB 1.419 61 residues pruned to eliminate duplicates Z: 18 33.377 2.220 0.676 0.954 1.000 0.765 CA 1.496 18 residues pruned to eliminate duplicates Z: 14 37.483 2.243 0.936 0.925 1.000 0.538 CB 1.680 14 residues pruned to eliminate duplicates Z: 25 17.883 2.207 0.772 0.277 0.875 0.667 CB 1.373 18 residues pruned to eliminate duplicates Z: 15 15.192 2.250 0.573 0.311 0.857 0.714 CB 1.649 15 residues pruned to eliminate duplicates Z: 33 29.103 2.215 0.629 0.433 0.969 0.625 CB 1.577 33 residues pruned to eliminate duplicates Z: 13 12.121 2.054 0.275 0.875 1.000 0.833 CB 0.972 Z: 49 43.970 2.141 0.818 0.730 0.979 0.646 CB 1.354 110 residues pruned to eliminate duplicates Z: 15 13.339 2.026 0.168 0.865 0.929 0.786 CB 1.188 15 residues pruned to eliminate duplicates Z: 36 20.655 2.187 0.762 0.324 0.800 0.457 CB 1.375 37 residues pruned to eliminate duplicates Z: 43 29.113 2.206 0.611 0.430 0.881 0.595 CB 1.542 Z: 36 21.395 2.205 0.561 0.329 0.800 0.514 CB 1.584 Z: 37 25.927 2.209 0.690 0.345 0.861 0.611 CB 1.591 36 residues pruned to eliminate duplicates Z: 55 33.945 2.208 0.584 0.441 0.944 0.630 CB 1.485 54 residues pruned to eliminate duplicates Z: 18 40.720 2.203 1.019 0.955 1.000 0.824 CB 1.526 18 residues pruned to eliminate duplicates Z: 37 20.941 2.183 0.715 0.318 0.806 0.556 CB 1.414 37 residues pruned to eliminate duplicates Z: 6 8.643 1.625 0.821 0.532 1.000 0.600 CB 1.266 Z: 28 26.355 2.216 0.619 0.452 0.963 0.593 CB 1.543 28 residues pruned to eliminate duplicates Z: 13 16.819 2.143 0.676 0.802 0.833 0.667 CB 1.246 13 residues pruned to eliminate duplicates Z: 15 36.652 2.199 0.932 0.951 1.000 0.643 CB 1.589 15 residues pruned to eliminate duplicates Z: 16 33.265 2.246 0.860 0.924 0.933 0.800 CB 1.547 16 residues pruned to eliminate duplicates Z: 30 35.557 2.163 0.868 0.634 0.966 0.552 CB 1.492 30 residues pruned to eliminate duplicates Z: 12 16.368 2.126 0.594 0.495 0.909 0.818 CB 1.611 12 residues pruned to eliminate duplicates Z: 19 35.551 2.141 0.952 0.954 0.944 0.667 CB 1.460 19 residues pruned to eliminate duplicates Z: 13 12.903 2.048 0.445 0.861 1.000 0.833 CB 0.925 13 residues pruned to eliminate duplicates Z: 35 27.402 2.189 0.707 0.437 0.912 0.647 CB 1.473 35 residues pruned to eliminate duplicates Z: 20 30.393 2.137 0.697 0.895 0.947 0.737 CB 1.454 18 residues pruned to eliminate duplicates Z: 38 26.649 2.188 0.660 0.429 0.892 0.649 CB 1.456 38 residues pruned to eliminate duplicates Z: 6 9.103 2.076 0.919 0.431 0.800 0.400 CB 1.372 5 residues pruned to eliminate duplicates Z: 11 14.302 2.200 0.501 0.437 0.900 0.800 CA 1.624 11 residues pruned to eliminate duplicates Z: 13 20.148 2.152 0.332 0.912 1.000 0.833 CB 1.438 13 residues pruned to eliminate duplicates Z: 20 34.716 2.093 0.838 0.930 1.000 0.789 CB 1.448 20 residues pruned to eliminate duplicates Z: 12 13.957 2.038 0.820 0.453 0.909 0.727 CB 1.309 12 residues pruned to eliminate duplicates Z: 17 14.746 2.171 0.707 0.305 0.875 0.688 CB 1.412 17 residues pruned to eliminate duplicates Z: 35 25.295 2.252 0.869 0.358 0.853 0.559 CB 1.409 36 residues pruned to eliminate duplicates Z: 7 5.741 1.636 1.125 0.435 0.667 0.500 C 1.081 Z: 10 12.207 2.100 0.909 0.444 0.778 0.667 CB 1.382 10 residues pruned to eliminate duplicates Z: 8 6.201 1.925 0.427 0.238 0.857 0.571 CB 1.349 9 residues pruned to eliminate duplicates Z: 17 11.804 2.052 0.633 0.321 0.812 0.500 CB 1.320 17 residues pruned to eliminate duplicates Z: 26 16.140 2.054 0.516 0.411 0.880 0.720 CB 1.294 26 residues pruned to eliminate duplicates Z: 18 25.631 2.058 0.850 0.892 0.941 0.706 CB 1.246 17 residues pruned to eliminate duplicates Z: 51 29.487 2.184 0.685 0.431 0.840 0.680 CB 1.449 51 residues pruned to eliminate duplicates Z: 36 26.240 2.274 0.747 0.328 0.800 0.571 CB 1.686 36 residues pruned to eliminate duplicates Z: 14 14.147 1.975 0.797 0.430 0.846 0.769 CB 1.405 14 residues pruned to eliminate duplicates Z: 26 27.606 2.182 0.726 0.476 1.000 0.680 CB 1.502 26 residues pruned to eliminate duplicates Z: 16 24.024 2.088 0.612 0.925 0.933 0.733 CA 1.386 16 residues pruned to eliminate duplicates Z: 48 27.073 2.129 0.633 0.391 0.872 0.574 CB 1.460 48 residues pruned to eliminate duplicates Z: 18 25.251 2.202 0.907 0.685 0.824 0.353 CB 1.494 18 residues pruned to eliminate duplicates Z: 10 5.222 1.848 0.234 0.403 0.889 0.556 CB 0.951 5 residues pruned to eliminate duplicates Z: 20 26.627 2.120 0.450 0.924 0.947 0.737 CA 1.473 20 residues pruned to eliminate duplicates Z: 20 22.705 2.105 0.262 0.913 0.947 0.842 CA 1.465 20 residues pruned to eliminate duplicates Z: 21 14.229 2.050 0.486 0.409 0.800 0.550 CB 1.437 21 residues pruned to eliminate duplicates Z: 17 15.640 2.062 0.425 0.436 0.875 0.438 CB 1.625 17 residues pruned to eliminate duplicates Z: 34 30.956 2.180 0.790 0.423 0.970 0.576 CB 1.543 34 residues pruned to eliminate duplicates Z: 35 26.231 2.148 0.586 0.385 0.941 0.647 CB 1.585 33 residues pruned to eliminate duplicates Z: 6 4.942 1.910 0.345 0.408 0.800 0.600 CB 1.184 5 residues pruned to eliminate duplicates Z: 13 19.069 2.076 0.655 0.796 0.917 0.750 CB 1.349 13 residues pruned to eliminate duplicates Z: 16 17.785 2.069 0.095 0.887 0.933 0.800 CB 1.566 16 residues pruned to eliminate duplicates Z: 19 36.765 2.127 0.913 0.946 1.000 0.778 CB 1.473 19 residues pruned to eliminate duplicates Z: 14 18.279 2.136 0.460 0.878 1.000 0.154 CB 1.180 14 residues pruned to eliminate duplicates Z: 36 19.103 2.039 0.678 0.263 0.800 0.457 CB 1.546 36 residues pruned to eliminate duplicates Z: 50 40.775 2.207 0.851 0.534 0.898 0.551 CB 1.536 50 residues pruned to eliminate duplicates Z: 8 8.072 1.867 0.823 0.448 0.714 0.571 CB 1.324 Z: 14 15.192 2.049 0.527 0.929 0.769 0.308 CB 1.225 14 residues pruned to eliminate duplicates Z: 19 30.791 2.170 0.654 0.927 0.944 0.722 CA 1.500 19 residues pruned to eliminate duplicates Z: 20 9.672 1.821 0.399 0.314 0.684 0.368 CB 1.564 20 residues pruned to eliminate duplicates Z: 26 20.629 2.187 0.605 0.463 0.840 0.640 CB 1.454 26 residues pruned to eliminate duplicates Z: 12 17.042 2.134 0.511 0.913 1.000 0.545 CB 1.128 13 residues pruned to eliminate duplicates Z: 12 15.410 2.126 0.509 0.907 0.909 0.545 CB 1.132 12 residues pruned to eliminate duplicates Z: 8 7.158 1.901 0.361 0.509 0.857 0.429 CA 1.209 8 residues pruned to eliminate duplicates Z: 61 34.687 2.166 0.698 0.456 0.867 0.633 CB 1.469 61 residues pruned to eliminate duplicates Z: 48 24.454 2.112 0.615 0.387 0.851 0.596 CB 1.385 48 residues pruned to eliminate duplicates Z: 22 29.980 2.167 0.958 0.641 0.952 0.524 CB 1.419 12 residues pruned to eliminate duplicates Z: 41 26.345 2.126 0.726 0.401 0.900 0.575 CB 1.400 41 residues pruned to eliminate duplicates Z: 7 8.554 1.970 0.614 0.463 0.833 0.500 CB 1.368 7 residues pruned to eliminate duplicates Z: 30 22.868 2.091 0.700 0.554 0.862 0.414 CB 1.315 31 residues pruned to eliminate duplicates Z: 39 21.184 2.053 0.509 0.372 0.895 0.684 CB 1.422 39 residues pruned to eliminate duplicates Z: 13 15.997 2.101 0.745 0.433 0.917 0.833 CB 1.472 13 residues pruned to eliminate duplicates Z: 52 35.724 2.203 0.617 0.422 0.941 0.647 CB 1.618 52 residues pruned to eliminate duplicates Z: 12 16.327 2.150 0.653 0.371 1.000 0.636 CB 1.591 12 residues pruned to eliminate duplicates Z: 8 7.999 2.013 0.367 0.394 0.714 0.571 CB 1.721 8 residues pruned to eliminate duplicates Z: 20 28.452 2.074 0.659 0.904 0.947 0.789 CA 1.427 21 residues pruned to eliminate duplicates Z: 14 34.337 2.357 0.613 0.936 1.000 1.000 CB 1.744 14 residues pruned to eliminate duplicates Z: 17 16.900 2.104 0.727 0.360 0.938 0.625 CB 1.442 17 residues pruned to eliminate duplicates Z: 40 28.170 2.206 0.560 0.446 0.897 0.615 CB 1.544 40 residues pruned to eliminate duplicates Z: 7 8.456 1.917 0.997 0.499 0.667 0.667 CB 1.355 8 residues pruned to eliminate duplicates Z: 8 6.069 1.790 1.035 0.478 0.714 0.571 CB 0.902 8 residues pruned to eliminate duplicates Z: 12 17.214 2.109 0.835 0.429 0.909 0.545 CB 1.589 11 residues pruned to eliminate duplicates Z: 12 13.271 2.109 0.313 0.930 1.000 0.818 CB 1.011 12 residues pruned to eliminate duplicates Z: 32 24.748 2.190 0.720 0.438 0.839 0.677 CB 1.499 32 residues pruned to eliminate duplicates Z: 7 6.463 1.608 0.636 0.552 0.833 0.667 CA 1.144 7 residues pruned to eliminate duplicates Z: 44 24.210 2.111 0.551 0.433 0.884 0.581 CB 1.367 44 residues pruned to eliminate duplicates Z: 46 29.757 2.121 0.804 0.361 0.889 0.556 CB 1.515 46 residues pruned to eliminate duplicates Z: 21 20.095 1.830 0.880 0.591 0.900 0.550 CB 1.330 28 residues pruned to eliminate duplicates Z: 7 3.470 1.653 0.245 0.419 0.667 0.667 CB 1.124 Z: 53 30.978 2.148 0.642 0.421 0.904 0.577 CB 1.463 60 residues pruned to eliminate duplicates Z: 16 38.477 2.170 0.872 0.948 1.000 0.800 CB 1.689 16 residues pruned to eliminate duplicates Z: 41 28.709 2.103 0.751 0.390 0.900 0.500 CB 1.539 31 residues pruned to eliminate duplicates Z: 7 2.828 1.539 0.124 0.436 0.833 0.667 CB 0.856 Z: 15 37.540 2.221 0.986 0.908 1.000 0.643 CB 1.616 15 residues pruned to eliminate duplicates Z: 49 31.614 2.197 0.627 0.432 0.917 0.604 CB 1.495 49 residues pruned to eliminate duplicates Z: 11 14.596 2.260 0.590 0.418 0.900 0.600 CA 1.556 11 residues pruned to eliminate duplicates Z: 30 22.208 2.171 0.527 0.356 0.897 0.621 CB 1.621 30 residues pruned to eliminate duplicates Z: 18 36.461 2.124 1.073 0.931 1.000 0.412 CB 1.404 18 residues pruned to eliminate duplicates Z: 10 12.727 2.019 0.745 0.428 0.889 0.556 CB 1.459 10 residues pruned to eliminate duplicates Z: 55 29.784 2.110 0.810 0.365 0.852 0.630 CB 1.441 55 residues pruned to eliminate duplicates Z: 9 3.857 1.512 -0.082 0.560 1.000 0.750 CB 0.927 9 1.863 1.765 -0.229 0.353 0.875 0.625 CB 0.648 ? Z: 8 6.371 1.864 0.435 0.465 0.714 0.571 CB 1.305 Z: 33 24.436 2.177 0.618 0.418 0.938 0.656 CB 1.425 33 residues pruned to eliminate duplicates Z: 20 17.049 2.145 0.523 0.435 0.895 0.579 CB 1.431 20 residues pruned to eliminate duplicates Z: 7 8.069 1.748 0.222 0.673 1.000 1.000 CB 1.315 Z: 15 17.724 2.047 0.636 0.842 0.929 0.643 CB 1.135 15 residues pruned to eliminate duplicates Z: 6 3.612 1.786 0.179 0.294 0.800 0.800 CB 1.209 6 residues pruned to eliminate duplicates Z: 25 26.179 2.087 0.811 0.649 0.917 0.750 CB 1.343 25 residues pruned to eliminate duplicates Z: 55 25.949 2.177 0.492 0.406 0.852 0.556 CB 1.409 55 residues pruned to eliminate duplicates Z: 7 9.548 1.940 0.403 0.676 0.833 0.667 CA 1.462 6 residues pruned to eliminate duplicates Z: 49 30.000 2.103 0.628 0.415 0.938 0.583 CB 1.474 49 residues pruned to eliminate duplicates Z: 6 5.305 1.415 0.501 0.643 0.800 0.600 O 1.222 6 residues pruned to eliminate duplicates Z: 24 21.202 2.173 0.779 0.350 0.783 0.565 CB 1.720 24 residues pruned to eliminate duplicates Z: 7 7.118 1.760 0.476 0.668 0.833 0.667 CA 1.149 Z: 7 6.595 1.749 0.898 0.470 0.667 0.667 CB 1.254 7 residues pruned to eliminate duplicates Z: 30 19.682 2.131 0.666 0.407 0.759 0.586 CB 1.496 33 residues pruned to eliminate duplicates Z: 11 10.776 2.022 0.849 0.428 0.800 0.500 CB 1.228 11 residues pruned to eliminate duplicates Z: 11 23.343 2.226 0.865 0.546 1.000 0.700 CB 1.699 11 residues pruned to eliminate duplicates Z: 38 25.905 2.162 0.622 0.358 0.919 0.649 CB 1.541 38 residues pruned to eliminate duplicates Z: 9 13.849 2.158 0.906 0.547 0.875 0.750 CA 1.299 9 residues pruned to eliminate duplicates Z: 12 10.929 1.922 0.814 0.367 0.727 0.636 CB 1.499 7 residues pruned to eliminate duplicates Z: 32 23.865 2.198 0.536 0.462 0.839 0.548 CB 1.573 32 residues pruned to eliminate duplicates Z: 17 13.812 2.097 0.688 0.426 0.812 0.688 CB 1.297 17 residues pruned to eliminate duplicates Z: 15 17.199 2.169 0.837 0.359 0.929 0.857 CB 1.447 15 residues pruned to eliminate duplicates Z: 50 39.420 2.151 0.805 0.568 0.939 0.653 CB 1.447 63 residues pruned to eliminate duplicates Z: 6 3.575 1.748 0.571 0.607 0.800 0.600 CB 0.658 6 residues pruned to eliminate duplicates Z: 14 8.826 1.916 0.312 0.399 0.846 0.538 CB 1.280 14 residues pruned to eliminate duplicates Z: 22 22.024 2.123 0.729 0.455 0.810 0.619 CB 1.694 22 residues pruned to eliminate duplicates Z: 13 13.256 2.065 0.415 0.820 1.000 0.500 CB 0.992 13 residues pruned to eliminate duplicates Z: 9 3.433 1.383 0.215 0.281 0.875 0.500 CA 1.057 9 residues pruned to eliminate duplicates Z: 13 10.307 1.727 0.404 0.445 0.917 0.583 CB 1.417 13 residues pruned to eliminate duplicates Z: 7 4.057 1.896 0.403 0.331 0.667 0.500 CB 1.124 7 residues pruned to eliminate duplicates Z: 23 16.669 2.189 0.639 0.366 0.818 0.545 CB 1.398 23 residues pruned to eliminate duplicates Z: 21 18.952 2.036 0.832 0.468 0.900 0.600 CB 1.304 21 residues pruned to eliminate duplicates Z: 11 22.583 2.260 0.913 0.417 1.000 0.700 CB 1.801 11 residues pruned to eliminate duplicates Z: 18 27.686 2.023 1.082 0.677 0.941 0.765 CB 1.439 18 residues pruned to eliminate duplicates Z: 8 13.844 2.095 0.604 0.385 1.000 0.857 CB 1.758 8 residues pruned to eliminate duplicates Z: 12 11.073 1.976 0.556 0.542 0.818 0.545 CB 1.274 12 residues pruned to eliminate duplicates Z: 8 11.613 1.811 0.661 0.738 0.857 0.857 CB 1.375 8 residues pruned to eliminate duplicates Z: 37 24.603 2.144 0.746 0.366 0.889 0.639 CB 1.424 37 residues pruned to eliminate duplicates Z: 12 14.751 2.152 0.673 0.837 0.818 0.727 CB 1.130 12 residues pruned to eliminate duplicates Z: 7 3.440 1.839 0.094 0.202 0.667 0.667 CB 1.492 7 residues pruned to eliminate duplicates Z: 13 14.401 1.999 0.857 0.481 0.917 0.833 CB 1.245 13 residues pruned to eliminate duplicates Z: 7 3.107 1.265 0.883 0.655 0.667 0.667 N 0.692 Z: 6 2.124 1.763 0.213 0.274 0.600 0.400 N 0.955 Z: 18 13.849 2.058 0.791 0.317 0.824 0.471 CB 1.354 24 residues pruned to eliminate duplicates Z: 33 25.400 2.221 0.539 0.406 0.938 0.688 CB 1.547 33 residues pruned to eliminate duplicates Z: 13 12.165 2.020 0.316 0.841 1.000 0.667 CB 0.986 13 residues pruned to eliminate duplicates Z: 12 15.383 2.036 0.887 0.410 0.909 0.636 CB 1.460 12 residues pruned to eliminate duplicates Z: 16 14.289 1.952 1.028 0.415 0.800 0.667 CB 1.273 16 residues pruned to eliminate duplicates Z: 13 12.237 2.045 0.427 0.456 1.000 0.500 CA 1.266 13 residues pruned to eliminate duplicates Z: 8 10.824 2.024 1.111 0.603 0.714 0.714 CB 1.215 8 residues pruned to eliminate duplicates Z: 53 34.350 2.180 0.605 0.505 0.885 0.462 CB 1.532 53 residues pruned to eliminate duplicates Z: 19 14.436 2.135 0.948 0.376 0.833 0.667 CB 1.120 19 residues pruned to eliminate duplicates Z: 11 7.354 1.938 0.343 0.359 0.700 0.600 CB 1.485 11 residues pruned to eliminate duplicates Z: 25 15.825 2.046 0.616 0.390 0.792 0.667 CB 1.387 25 residues pruned to eliminate duplicates Z: 6 6.387 1.874 0.515 0.336 1.000 0.600 CB 1.204 Z: 16 27.482 2.195 0.348 0.939 1.000 0.933 CB 1.666 16 residues pruned to eliminate duplicates Z: 27 28.245 2.246 0.678 0.452 0.962 0.654 CB 1.606 27 residues pruned to eliminate duplicates Z: 45 25.669 2.157 0.586 0.434 0.841 0.500 CB 1.441 45 residues pruned to eliminate duplicates Z: 61 39.153 2.160 0.700 0.442 0.950 0.700 CB 1.539 61 residues pruned to eliminate duplicates Z: 15 35.892 2.228 1.034 0.924 1.000 0.571 CB 1.486 15 residues pruned to eliminate duplicates Z: 64 37.651 2.185 0.782 0.452 0.889 0.603 CB 1.440 64 residues pruned to eliminate duplicates Z: 12 4.923 1.804 0.245 0.227 0.818 0.364 CB 1.111 12 residues pruned to eliminate duplicates Z: 12 5.988 1.852 0.529 0.274 0.818 0.364 CB 1.007 12 residues pruned to eliminate duplicates Z: 14 20.798 2.166 0.642 0.855 1.000 0.308 CB 1.196 14 residues pruned to eliminate duplicates Z: 13 14.419 2.105 0.478 0.443 0.833 0.667 CA 1.702 13 residues pruned to eliminate duplicates Z: 6 8.792 1.606 0.653 0.619 1.000 1.000 C 1.324 6 residues pruned to eliminate duplicates Z: 16 16.066 2.052 0.513 0.388 1.000 0.667 CB 1.505 16 residues pruned to eliminate duplicates Z: 12 15.245 2.069 0.570 0.503 0.909 0.727 CB 1.551 12 residues pruned to eliminate duplicates Z: 28 25.164 2.130 0.730 0.422 0.926 0.630 CB 1.540 28 residues pruned to eliminate duplicates Z: 43 42.882 2.106 0.998 0.754 0.929 0.619 CB 1.351 43 residues pruned to eliminate duplicates Z: 41 22.407 2.121 0.516 0.405 0.875 0.625 CB 1.391 41 residues pruned to eliminate duplicates Z: 11 18.424 2.209 0.701 0.408 1.000 0.700 CB 1.708 11 residues pruned to eliminate duplicates Z: 8 6.139 1.367 0.795 0.722 0.857 0.571 CB 0.902 8 residues pruned to eliminate duplicates Z: 6 3.180 1.562 0.734 0.296 0.600 0.600 CB 1.099 Z: 14 8.574 1.791 0.623 0.393 0.846 0.538 CB 1.082 14 residues pruned to eliminate duplicates Z: 31 34.372 2.095 0.855 0.843 0.933 0.600 CB 1.288 32 residues pruned to eliminate duplicates Z: 11 12.906 1.727 1.069 0.412 0.900 0.600 CA 1.391 11 residues pruned to eliminate duplicates Z: 11 15.350 2.276 0.585 0.498 0.800 0.600 CB 1.686 17 residues pruned to eliminate duplicates Z: 14 12.169 1.937 0.349 0.839 0.923 0.769 CB 1.045 14 residues pruned to eliminate duplicates Z: 7 7.349 1.994 0.350 0.534 0.667 0.667 CA 1.617 7 residues pruned to eliminate duplicates Z: 13 20.868 2.020 0.706 0.864 1.000 0.833 CB 1.281 13 residues pruned to eliminate duplicates Z: 34 21.931 2.046 0.578 0.364 0.939 0.636 CB 1.457 34 residues pruned to eliminate duplicates Z: 10 9.158 1.951 0.191 0.708 0.889 0.889 CB 1.223 10 residues pruned to eliminate duplicates Z: 7 3.466 1.758 0.212 0.318 0.500 0.333 CA 1.624 7 residues pruned to eliminate duplicates Z: 38 25.791 2.212 0.573 0.396 0.892 0.568 CB 1.524 38 residues pruned to eliminate duplicates Z: 18 23.551 2.084 0.328 0.933 1.000 1.000 CA 1.440 18 residues pruned to eliminate duplicates Z: 15 13.830 2.041 0.368 0.403 1.000 0.643 CB 1.466 15 residues pruned to eliminate duplicates Z: 60 32.803 2.179 0.639 0.396 0.898 0.610 CB 1.486 67 residues pruned to eliminate duplicates Z: 7 8.038 1.864 0.660 0.417 1.000 0.667 CB 1.157 8 residues pruned to eliminate duplicates Z: 20 29.561 2.092 0.658 0.893 1.000 0.789 CA 1.403 20 residues pruned to eliminate duplicates Z: 18 27.736 2.043 0.818 0.801 1.000 0.824 CB 1.393 18 residues pruned to eliminate duplicates Z: 18 16.273 2.150 0.392 0.615 0.941 0.529 CB 1.256 18 residues pruned to eliminate duplicates Z: 8 6.680 1.908 0.333 0.431 0.857 0.429 CB 1.243 8 residues pruned to eliminate duplicates Z: 16 13.961 2.041 0.530 0.413 0.867 0.533 CB 1.459 16 residues pruned to eliminate duplicates Z: 6 2.004 1.371 0.161 0.440 0.800 0.600 CB 0.749 Z: 8 3.660 1.567 0.162 0.551 0.857 0.857 CB 0.843 8 residues pruned to eliminate duplicates Z: 12 17.474 2.098 0.825 0.540 0.909 0.636 CB 1.455 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 28 28.969 2.149 0.887 0.560 0.926 0.556 CB 1.401 28 residues pruned to eliminate duplicates Z: 29 27.743 2.167 0.759 0.589 0.929 0.536 CB 1.360 29 residues pruned to eliminate duplicates Z: 29 30.640 2.151 0.790 0.582 0.929 0.500 CB 1.496 29 residues pruned to eliminate duplicates Z: 29 28.274 2.187 0.818 0.605 0.857 0.500 CB 1.419 29 residues pruned to eliminate duplicates Z: 28 31.724 2.201 0.939 0.570 0.963 0.593 CB 1.389 28 residues pruned to eliminate duplicates Z: 29 29.769 2.115 1.047 0.548 0.893 0.500 CB 1.388 29 residues pruned to eliminate duplicates Z: 26 26.374 2.093 0.980 0.513 0.880 0.560 CB 1.427 26 residues pruned to eliminate duplicates Z: 28 30.529 2.171 0.929 0.576 0.926 0.481 CB 1.408 28 residues pruned to eliminate duplicates Z: 27 31.982 2.222 0.951 0.601 0.885 0.500 CB 1.486 27 residues pruned to eliminate duplicates Z: 29 30.551 2.187 0.761 0.614 0.929 0.429 CB 1.450 29 residues pruned to eliminate duplicates Z: 28 29.240 2.217 0.796 0.626 0.889 0.704 CB 1.412 28 residues pruned to eliminate duplicates Z: 28 27.072 2.201 0.691 0.580 0.926 0.519 CB 1.400 28 residues pruned to eliminate duplicates Z: 28 32.131 2.165 0.940 0.600 0.926 0.556 CB 1.446 28 residues pruned to eliminate duplicates Z: 25 30.222 2.198 0.906 0.571 0.958 0.458 CB 1.434 25 residues pruned to eliminate duplicates Z: 25 26.119 2.060 1.071 0.504 0.875 0.542 CB 1.422 25 residues pruned to eliminate duplicates Z: 29 32.845 2.159 1.003 0.629 0.857 0.536 CB 1.483 29 residues pruned to eliminate duplicates Z: 29 30.894 2.197 0.981 0.616 0.893 0.536 CB 1.346 29 residues pruned to eliminate duplicates Z: 27 28.205 2.076 0.931 0.544 0.885 0.615 CB 1.494 27 residues pruned to eliminate duplicates Z: 28 28.616 2.155 0.916 0.606 0.889 0.444 CB 1.356 28 residues pruned to eliminate duplicates Z: 19 23.656 2.085 1.156 0.499 0.944 0.611 CB 1.315 19 residues pruned to eliminate duplicates Z: 20 21.189 2.025 1.019 0.465 0.842 0.579 CB 1.463 20 residues pruned to eliminate duplicates Z: 29 33.273 2.189 0.911 0.631 0.964 0.571 CB 1.379 29 residues pruned to eliminate duplicates Z: 54 32.760 2.181 0.708 0.416 0.868 0.623 CB 1.520 54 residues pruned to eliminate duplicates Z: 39 25.670 2.126 0.700 0.397 0.816 0.605 CB 1.575 39 residues pruned to eliminate duplicates Z: 76 46.944 2.192 0.824 0.492 0.907 0.613 CB 1.507 76 residues pruned to eliminate duplicates Z: 82 44.789 2.187 0.725 0.469 0.901 0.519 CB 1.511 82 residues pruned to eliminate duplicates Z: 34 28.297 2.179 0.638 0.425 0.970 0.636 CB 1.539 34 residues pruned to eliminate duplicates Z: 52 29.865 2.166 0.625 0.384 0.902 0.588 CB 1.491 52 residues pruned to eliminate duplicates Z: 36 26.962 2.135 0.668 0.403 0.914 0.629 CB 1.550 36 residues pruned to eliminate duplicates Z: 53 31.978 2.170 0.694 0.373 0.904 0.673 CB 1.528 53 residues pruned to eliminate duplicates Z: 24 20.181 2.119 0.603 0.367 0.913 0.522 CB 1.565 24 residues pruned to eliminate duplicates Z: 33 28.449 2.218 0.827 0.389 0.906 0.562 CB 1.541 33 residues pruned to eliminate duplicates Z: 43 30.595 2.217 0.722 0.370 0.929 0.571 CB 1.531 43 residues pruned to eliminate duplicates Z: 48 31.691 2.213 0.664 0.376 0.936 0.617 CB 1.530 48 residues pruned to eliminate duplicates Z: 48 32.727 2.203 0.591 0.403 0.957 0.660 CB 1.575 48 residues pruned to eliminate duplicates Z: 27 22.599 2.099 0.558 0.443 0.962 0.615 CB 1.495 27 residues pruned to eliminate duplicates Z: 35 27.077 2.120 0.743 0.453 0.882 0.647 CB 1.495 35 residues pruned to eliminate duplicates Z: 33 32.031 2.227 0.757 0.421 1.000 0.625 CB 1.570 33 residues pruned to eliminate duplicates Z: 67 39.039 2.163 0.808 0.429 0.894 0.652 CB 1.480 67 residues pruned to eliminate duplicates Z: 51 33.166 2.178 0.712 0.400 0.920 0.640 CB 1.519 51 residues pruned to eliminate duplicates Z: 49 33.698 2.203 0.729 0.408 0.896 0.688 CB 1.570 49 residues pruned to eliminate duplicates Z: 64 33.305 2.122 0.642 0.385 0.905 0.683 CB 1.505 64 residues pruned to eliminate duplicates Z: 68 38.391 2.207 0.739 0.369 0.896 0.672 CB 1.569 68 residues pruned to eliminate duplicates Z: 57 29.435 2.203 0.520 0.389 0.875 0.625 CB 1.509 57 residues pruned to eliminate duplicates Z: 36 25.886 2.208 0.600 0.399 0.914 0.629 CB 1.506 36 residues pruned to eliminate duplicates Z: 78 45.128 2.162 0.768 0.476 0.935 0.571 CB 1.474 78 residues pruned to eliminate duplicates Z: 43 26.610 2.089 0.717 0.382 0.881 0.595 CB 1.472 43 residues pruned to eliminate duplicates Z: 33 30.490 2.230 0.834 0.406 0.938 0.531 CB 1.551 33 residues pruned to eliminate duplicates Z: 48 29.090 2.173 0.724 0.367 0.894 0.638 CB 1.463 48 residues pruned to eliminate duplicates Z: 48 35.560 2.234 0.692 0.437 0.957 0.745 CB 1.529 48 residues pruned to eliminate duplicates Z: 81 40.327 2.215 0.693 0.392 0.887 0.575 CB 1.518 86 residues pruned to eliminate duplicates Z: 6 5.062 1.909 0.521 0.456 0.800 0.600 CA 1.020 6 residues pruned to eliminate duplicates Z: 42 31.475 2.234 0.659 0.448 0.927 0.634 CB 1.510 42 residues pruned to eliminate duplicates Z: 49 30.858 2.198 0.655 0.400 0.896 0.521 CB 1.519 49 residues pruned to eliminate duplicates Z: 58 40.897 2.198 0.764 0.448 0.982 0.649 CB 1.500 58 residues pruned to eliminate duplicates Z: 48 31.393 2.197 0.683 0.409 0.915 0.574 CB 1.489 48 residues pruned to eliminate duplicates Z: 22 14.717 1.959 0.467 0.367 0.905 0.476 CB 1.424 22 residues pruned to eliminate duplicates Z: 41 28.748 2.181 0.744 0.434 0.875 0.625 CB 1.462 41 residues pruned to eliminate duplicates Z: 19 18.794 2.128 0.774 0.368 0.889 0.556 CB 1.522 19 residues pruned to eliminate duplicates Z: 71 38.045 2.161 0.713 0.385 0.914 0.657 CB 1.518 71 residues pruned to eliminate duplicates Z: 25 16.800 2.080 0.513 0.403 0.875 0.583 CB 1.380 25 residues pruned to eliminate duplicates Z: 14 15.401 2.007 0.655 0.430 0.923 0.692 CB 1.499 14 residues pruned to eliminate duplicates Z: 52 28.319 2.152 0.652 0.408 0.843 0.647 CB 1.456 52 residues pruned to eliminate duplicates Z: 57 36.696 2.245 0.723 0.414 0.929 0.625 CB 1.493 57 residues pruned to eliminate duplicates Z: 19 14.935 2.166 0.666 0.369 0.833 0.667 CB 1.347 19 residues pruned to eliminate duplicates Z: 57 33.721 2.231 0.633 0.381 0.911 0.607 CB 1.542 57 residues pruned to eliminate duplicates Z: 50 27.048 2.138 0.575 0.376 0.918 0.551 CB 1.427 50 residues pruned to eliminate duplicates Z: 49 32.861 2.210 0.718 0.418 0.917 0.646 CB 1.485 49 residues pruned to eliminate duplicates Z: 12 16.078 2.209 0.891 0.448 0.909 0.727 CA 1.347 12 residues pruned to eliminate duplicates Z: 11 13.443 2.163 0.569 0.424 0.900 0.600 CB 1.507 11 residues pruned to eliminate duplicates Z: 12 14.774 2.260 0.646 0.445 0.818 0.545 CA 1.550 12 residues pruned to eliminate duplicates Z: 16 17.972 2.254 0.864 0.400 0.800 0.600 CA 1.534 16 residues pruned to eliminate duplicates Z: 13 13.059 2.231 0.693 0.316 0.833 0.583 CA 1.467 13 residues pruned to eliminate duplicates Z: 16 18.666 2.152 0.999 0.389 0.800 0.600 CB 1.576 16 residues pruned to eliminate duplicates Z: 13 13.169 2.231 0.647 0.393 0.833 0.583 CB 1.391 13 residues pruned to eliminate duplicates Z: 26 19.337 2.016 0.650 0.415 0.880 0.640 CB 1.444 26 residues pruned to eliminate duplicates Z: 47 36.129 2.247 0.761 0.402 0.913 0.587 CB 1.635 47 residues pruned to eliminate duplicates Z: 18 28.278 2.340 0.908 0.448 0.941 0.647 CB 1.721 18 residues pruned to eliminate duplicates Z: 36 29.209 2.237 0.803 0.364 0.886 0.629 CB 1.599 36 residues pruned to eliminate duplicates Z: 7 6.049 1.667 1.019 0.324 0.833 0.500 CA 1.069 7 residues pruned to eliminate duplicates Z: 8 16.282 2.260 0.875 0.450 1.000 0.714 CB 1.529 8 residues pruned to eliminate duplicates Z: 46 33.919 2.124 0.922 0.538 0.867 0.511 CB 1.378 46 residues pruned to eliminate duplicates Z: 26 19.410 2.186 0.693 0.325 0.880 0.680 CB 1.444 26 residues pruned to eliminate duplicates Z: 36 31.493 2.265 0.838 0.362 0.914 0.686 CB 1.623 36 residues pruned to eliminate duplicates Z: 36 28.038 2.284 0.742 0.342 0.857 0.686 CB 1.650 36 residues pruned to eliminate duplicates Z: 37 26.323 2.219 0.733 0.366 0.833 0.611 CB 1.581 37 residues pruned to eliminate duplicates Z: 24 24.531 2.271 0.725 0.344 0.870 0.652 CB 1.779 24 residues pruned to eliminate duplicates Z: 6 4.258 1.673 0.953 0.138 0.800 0.400 CB 1.142 6 residues pruned to eliminate duplicates Z: 25 19.761 2.242 0.736 0.324 0.833 0.625 CB 1.510 25 residues pruned to eliminate duplicates Z: 24 22.369 2.230 0.726 0.323 0.826 0.565 CB 1.782 24 residues pruned to eliminate duplicates Z: 34 30.071 2.314 0.791 0.361 0.879 0.758 CB 1.669 34 residues pruned to eliminate duplicates Z: 34 20.899 2.057 0.663 0.396 0.848 0.667 CB 1.399 34 residues pruned to eliminate duplicates Z: 36 28.363 2.248 0.700 0.391 0.886 0.686 CB 1.590 36 residues pruned to eliminate duplicates Z: 36 29.568 2.237 0.720 0.392 0.886 0.714 CB 1.645 36 residues pruned to eliminate duplicates Z: 25 18.064 2.182 0.616 0.307 0.833 0.542 CB 1.554 25 residues pruned to eliminate duplicates Z: 25 22.793 2.187 0.770 0.337 0.875 0.625 CB 1.641 25 residues pruned to eliminate duplicates Z: 25 20.846 2.216 0.645 0.339 0.833 0.625 CB 1.669 25 residues pruned to eliminate duplicates Z: 59 25.885 2.133 0.674 0.325 0.810 0.603 CB 1.424 76 residues pruned to eliminate duplicates Z: 34 31.390 2.327 0.817 0.366 0.879 0.636 CB 1.697 34 residues pruned to eliminate duplicates Z: 14 41.403 2.388 0.909 0.944 1.000 0.923 CB 1.745 Z: 16 34.877 2.274 0.778 0.921 0.933 0.933 CB 1.680 15 residues pruned to eliminate duplicates Z: 16 35.992 2.171 0.798 0.934 1.000 0.867 CA 1.661 16 residues pruned to eliminate duplicates Z: 15 35.824 2.314 1.012 0.845 0.929 0.857 CB 1.647 15 residues pruned to eliminate duplicates Z: 16 34.543 2.235 0.738 0.934 1.000 0.800 CB 1.601 16 residues pruned to eliminate duplicates Z: 16 36.202 2.243 0.829 0.876 1.000 0.800 CB 1.656 16 residues pruned to eliminate duplicates Z: 15 36.429 2.311 0.852 0.874 1.000 0.714 CB 1.656 15 residues pruned to eliminate duplicates Z: 16 34.538 2.220 1.047 0.810 0.933 0.533 CB 1.604 15 residues pruned to eliminate duplicates Z: 17 30.212 2.160 0.643 0.946 0.938 0.625 CB 1.571 17 residues pruned to eliminate duplicates Z: 16 28.674 2.229 0.766 0.812 0.933 0.800 CB 1.537 16 residues pruned to eliminate duplicates Z: 16 30.994 2.248 0.814 0.816 0.933 0.667 CB 1.597 16 residues pruned to eliminate duplicates Z: 16 29.328 2.222 0.968 0.814 0.933 0.867 CB 1.412 16 residues pruned to eliminate duplicates Z: 15 38.971 2.298 1.242 0.856 0.929 0.500 CB 1.606 15 residues pruned to eliminate duplicates Z: 17 28.254 2.118 0.898 0.877 0.875 0.438 CB 1.459 17 residues pruned to eliminate duplicates Z: 15 14.465 2.057 0.381 0.623 0.786 0.500 CA 1.543 15 residues pruned to eliminate duplicates Z: 13 20.732 2.151 0.621 0.752 0.833 0.667 CB 1.645 13 residues pruned to eliminate duplicates Z: 19 37.208 2.230 0.905 0.901 1.000 0.667 CB 1.474 19 residues pruned to eliminate duplicates Z: 19 40.835 2.232 1.169 0.892 0.944 0.389 CB 1.513 19 residues pruned to eliminate duplicates Z: 19 37.649 2.185 0.964 0.906 1.000 0.333 CA 1.471 19 residues pruned to eliminate duplicates Z: 20 37.558 2.152 1.286 0.904 0.895 0.526 CB 1.393 20 residues pruned to eliminate duplicates Z: 21 31.689 2.114 1.023 0.804 0.900 0.300 CB 1.411 21 residues pruned to eliminate duplicates Z: 19 39.945 2.222 1.085 0.881 1.000 0.222 CB 1.471 19 residues pruned to eliminate duplicates Z: 22 29.994 2.131 0.934 0.810 0.810 0.429 CB 1.497 22 residues pruned to eliminate duplicates Z: 39 43.657 2.157 0.996 0.701 0.947 0.579 CB 1.446 51 residues pruned to eliminate duplicates Z: 19 33.949 2.096 1.149 0.891 0.889 0.222 CB 1.437 19 residues pruned to eliminate duplicates Z: 17 35.169 2.151 1.240 0.889 0.938 0.438 CB 1.401 17 residues pruned to eliminate duplicates Z: 22 26.984 2.261 0.786 0.712 0.857 0.762 CB 1.404 22 residues pruned to eliminate duplicates Z: 31 29.123 2.149 0.742 0.637 0.900 0.633 CB 1.387 31 residues pruned to eliminate duplicates Z: 22 29.603 2.265 0.851 0.728 0.857 0.762 CB 1.464 22 residues pruned to eliminate duplicates Z: 30 28.307 2.148 0.696 0.601 0.897 0.655 CB 1.461 30 residues pruned to eliminate duplicates Z: 30 35.534 2.136 0.927 0.657 0.966 0.517 CB 1.435 30 residues pruned to eliminate duplicates Z: 36 32.960 2.152 0.791 0.689 0.886 0.657 CB 1.372 36 residues pruned to eliminate duplicates Z: 25 26.939 2.230 0.751 0.617 0.833 0.625 CB 1.512 25 residues pruned to eliminate duplicates Z: 21 31.210 2.245 0.783 0.717 1.000 0.500 CB 1.432 21 residues pruned to eliminate duplicates Z: 15 19.377 2.166 0.732 0.723 0.786 0.571 CB 1.436 15 residues pruned to eliminate duplicates Z: 23 33.608 2.187 0.933 0.688 0.909 0.636 CB 1.570 23 residues pruned to eliminate duplicates Z: 41 36.999 2.165 0.666 0.755 0.900 0.675 CB 1.437 41 residues pruned to eliminate duplicates Z: 34 26.280 2.093 0.694 0.600 0.879 0.455 CB 1.335 34 residues pruned to eliminate duplicates Z: 24 32.337 2.229 0.955 0.709 0.870 0.435 CB 1.471 24 residues pruned to eliminate duplicates Z: 62 33.593 2.180 0.695 0.483 0.852 0.525 CB 1.389 62 residues pruned to eliminate duplicates Z: 28 41.197 2.189 1.021 0.679 1.000 0.593 CB 1.519 28 residues pruned to eliminate duplicates Z: 35 24.734 2.033 0.705 0.583 0.912 0.441 CB 1.239 35 residues pruned to eliminate duplicates Z: 24 24.296 2.182 0.659 0.653 0.913 0.565 CB 1.329 24 residues pruned to eliminate duplicates Z: 24 29.120 2.153 0.924 0.670 0.913 0.565 CB 1.372 24 residues pruned to eliminate duplicates Z: 25 21.050 2.049 0.762 0.527 0.875 0.417 CB 1.325 25 residues pruned to eliminate duplicates Z: 32 27.660 2.144 0.702 0.579 0.871 0.452 CB 1.449 32 residues pruned to eliminate duplicates Z: 48 25.917 2.172 0.575 0.382 0.830 0.574 CB 1.510 48 residues pruned to eliminate duplicates Z: 50 38.432 2.250 0.668 0.560 0.878 0.571 CB 1.573 50 residues pruned to eliminate duplicates Z: 83 48.004 2.178 0.765 0.568 0.902 0.561 CB 1.432 83 residues pruned to eliminate duplicates Z: 68 39.572 2.186 0.701 0.478 0.881 0.597 CB 1.509 68 residues pruned to eliminate duplicates Z: 65 37.750 2.174 0.660 0.519 0.906 0.609 CB 1.416 65 residues pruned to eliminate duplicates Z: 48 29.306 2.194 0.656 0.396 0.830 0.532 CB 1.582 48 residues pruned to eliminate duplicates Z: 45 24.946 2.178 0.574 0.401 0.818 0.500 CB 1.488 45 residues pruned to eliminate duplicates Z: 55 34.580 2.224 0.661 0.388 0.889 0.556 CB 1.614 55 residues pruned to eliminate duplicates Z: 19 16.599 2.053 0.696 0.393 0.833 0.611 CB 1.510 19 residues pruned to eliminate duplicates Z: 41 27.315 2.214 0.671 0.442 0.825 0.600 CB 1.503 41 residues pruned to eliminate duplicates Z: 49 37.502 2.232 0.707 0.540 0.896 0.604 CB 1.525 49 residues pruned to eliminate duplicates Z: 67 43.785 2.241 0.802 0.493 0.894 0.545 CB 1.504 67 residues pruned to eliminate duplicates Z: 48 27.880 2.185 0.516 0.401 0.915 0.617 CB 1.489 48 residues pruned to eliminate duplicates Z: 15 13.002 2.096 0.343 0.511 0.786 0.500 CA 1.554 15 residues pruned to eliminate duplicates Z: 29 29.007 2.259 0.751 0.433 0.893 0.643 CB 1.664 29 residues pruned to eliminate duplicates Z: 44 25.756 2.082 0.625 0.400 0.860 0.512 CB 1.498 44 residues pruned to eliminate duplicates Z: 27 24.443 2.156 0.629 0.434 0.885 0.538 CB 1.652 27 residues pruned to eliminate duplicates Z: 27 20.140 2.093 0.562 0.383 0.885 0.538 CB 1.547 27 residues pruned to eliminate duplicates Z: 83 52.053 2.227 0.826 0.561 0.902 0.573 CB 1.476 84 residues pruned to eliminate duplicates Z: 7 9.307 2.261 0.511 0.391 0.833 0.500 CB 1.498 7 residues pruned to eliminate duplicates Z: 32 28.350 2.245 0.734 0.385 0.968 0.613 CB 1.526 32 residues pruned to eliminate duplicates Z: 24 26.425 2.248 0.667 0.456 1.000 0.739 CB 1.538 24 residues pruned to eliminate duplicates Z: 39 28.303 2.106 0.635 0.413 0.921 0.632 CB 1.586 39 residues pruned to eliminate duplicates Z: 43 32.331 2.234 0.776 0.423 0.905 0.571 CB 1.506 43 residues pruned to eliminate duplicates Z: 44 28.943 2.170 0.659 0.436 0.907 0.651 CB 1.443 44 residues pruned to eliminate duplicates Z: 53 35.760 2.227 0.761 0.415 0.904 0.596 CB 1.530 53 residues pruned to eliminate duplicates Z: 44 27.380 2.169 0.572 0.442 0.884 0.628 CB 1.470 44 residues pruned to eliminate duplicates Z: 29 23.182 2.209 0.715 0.409 0.893 0.500 CB 1.425 29 residues pruned to eliminate duplicates Z: 20 14.984 2.095 0.713 0.352 0.895 0.421 CB 1.256 20 residues pruned to eliminate duplicates Z: 27 25.756 2.227 0.852 0.404 0.923 0.615 CB 1.467 27 residues pruned to eliminate duplicates Z: 21 16.964 2.097 0.862 0.331 0.850 0.500 CB 1.376 21 residues pruned to eliminate duplicates Z: 20 11.102 2.035 0.660 0.301 0.842 0.632 CB 1.118 20 residues pruned to eliminate duplicates Z: 16 12.629 2.123 0.896 0.311 0.800 0.533 CB 1.249 16 residues pruned to eliminate duplicates Z: 20 20.570 2.142 0.962 0.403 0.895 0.684 CB 1.389 20 residues pruned to eliminate duplicates Z: 19 17.836 2.198 1.044 0.348 0.778 0.611 CB 1.419 19 residues pruned to eliminate duplicates Z: 12 13.000 1.922 1.027 0.397 0.818 0.636 CB 1.372 12 residues pruned to eliminate duplicates Z: 24 25.003 2.237 0.960 0.429 0.870 0.652 CB 1.471 24 residues pruned to eliminate duplicates Z: 18 19.428 2.185 0.999 0.345 0.882 0.706 CB 1.447 18 residues pruned to eliminate duplicates Z: 20 14.591 2.126 0.644 0.372 0.842 0.632 CB 1.306 20 residues pruned to eliminate duplicates Z: 20 16.719 2.130 0.699 0.362 0.842 0.632 CB 1.461 20 residues pruned to eliminate duplicates Z: 12 14.899 2.040 1.026 0.397 0.818 0.545 CB 1.482 12 residues pruned to eliminate duplicates Z: 20 16.120 2.107 0.933 0.402 0.737 0.579 CB 1.366 20 residues pruned to eliminate duplicates Z: 20 16.183 2.038 0.895 0.282 0.789 0.579 CB 1.557 20 residues pruned to eliminate duplicates Z: 26 12.216 1.933 0.469 0.326 0.840 0.560 CB 1.240 26 residues pruned to eliminate duplicates Z: 12 14.832 2.180 0.613 0.409 0.909 0.545 CA 1.538 12 residues pruned to eliminate duplicates Z: 13 20.212 2.255 0.763 0.402 0.917 0.583 CA 1.774 13 residues pruned to eliminate duplicates Z: 12 19.557 2.277 0.761 0.391 1.000 0.636 CA 1.651 12 residues pruned to eliminate duplicates Z: 14 13.465 2.108 0.744 0.346 0.769 0.462 CB 1.561 14 residues pruned to eliminate duplicates Z: 12 22.641 2.195 1.042 0.422 0.909 0.636 CA 1.818 12 residues pruned to eliminate duplicates Z: 8 4.261 1.560 0.399 0.193 1.000 0.429 CB 1.065 8 residues pruned to eliminate duplicates Z: 13 14.191 2.088 0.826 0.378 0.750 0.583 CB 1.630 13 residues pruned to eliminate duplicates Z: 35 16.892 2.074 0.761 0.313 0.735 0.412 CB 1.326 35 residues pruned to eliminate duplicates Z: 36 26.104 2.224 0.793 0.356 0.886 0.457 CB 1.459 36 residues pruned to eliminate duplicates Z: 21 14.461 2.194 0.512 0.350 0.750 0.500 CB 1.529 21 residues pruned to eliminate duplicates Z: 20 17.305 2.164 0.764 0.402 0.842 0.526 CB 1.369 20 residues pruned to eliminate duplicates Z: 9 15.017 2.189 1.007 0.535 0.875 0.625 CB 1.335 9 residues pruned to eliminate duplicates Z: 26 17.789 2.212 0.707 0.313 0.840 0.480 CB 1.379 31 residues pruned to eliminate duplicates Z: 7 3.038 1.628 0.318 0.145 0.833 0.500 CB 1.076 7 residues pruned to eliminate duplicates Z: 26 18.369 2.210 0.845 0.325 0.800 0.520 CB 1.364 26 residues pruned to eliminate duplicates Z: 12 6.890 2.130 0.364 0.250 0.818 0.455 CB 1.165 12 residues pruned to eliminate duplicates Z: 10 20.344 2.147 1.106 0.340 1.000 0.889 CA 1.786 10 residues pruned to eliminate duplicates Z: 24 18.720 2.288 0.811 0.285 0.870 0.522 CB 1.381 24 residues pruned to eliminate duplicates Z: 11 14.739 2.132 0.842 0.370 0.900 0.600 CB 1.516 11 residues pruned to eliminate duplicates Z: 26 15.949 2.184 0.602 0.348 0.800 0.560 CB 1.345 26 residues pruned to eliminate duplicates Z: 36 26.578 2.260 0.840 0.342 0.857 0.600 CB 1.497 36 residues pruned to eliminate duplicates Z: 7 6.686 1.690 0.696 0.363 0.833 0.500 N 1.324 7 residues pruned to eliminate duplicates Z: 12 18.249 2.139 0.899 0.421 0.909 0.727 CB 1.618 12 residues pruned to eliminate duplicates Z: 25 21.017 2.212 0.838 0.335 0.917 0.583 CB 1.378 25 residues pruned to eliminate duplicates Z: 25 19.735 2.191 0.767 0.338 0.875 0.625 CB 1.418 25 residues pruned to eliminate duplicates 240 residues left after pruning, divided into chains as follows: A: 108 B: 16 C: 116 CC for partial structure against native data = 39.08 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.468, Connect. = 0.717 for dens.mod. cycle 1 = 0.300, Contrast = 0.538, Connect. = 0.747 for dens.mod. cycle 2 = 0.300, Contrast = 0.648, Connect. = 0.777 for dens.mod. cycle 3 = 0.300, Contrast = 0.662, Connect. = 0.780 for dens.mod. cycle 4 = 0.300, Contrast = 0.678, Connect. = 0.782 for dens.mod. cycle 5 = 0.300, Contrast = 0.687, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.695, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.700, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.705, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.707, Connect. = 0.789 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1284 peaks > 0.5 sigma used to seed fragment search Space for about 357 unique residues taking solvent into account 316 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 29.225 2.203 0.694 0.927 0.933 0.800 CB 1.518 B: 9 16.004 2.114 0.965 0.610 0.875 0.625 CA 1.403 C: 12 17.913 2.272 0.799 0.424 0.818 0.727 CA 1.749 8 residues pruned to eliminate duplicates D: 16 32.494 2.219 0.605 0.945 1.000 0.733 CB 1.630 16 residues pruned to eliminate duplicates E: 21 21.269 2.097 0.683 0.451 0.950 0.700 CB 1.492 12 residues pruned to eliminate duplicates F: 56 33.430 2.211 0.685 0.402 0.873 0.600 CB 1.537 G: 15 30.716 2.264 0.680 0.940 0.929 0.714 CB 1.614 15 residues pruned to eliminate duplicates H: 15 17.360 2.035 0.754 0.836 0.857 0.786 CB 1.135 I: 16 26.970 2.158 0.533 0.919 1.000 0.667 CB 1.484 16 residues pruned to eliminate duplicates J: 7 4.927 2.039 0.592 0.219 0.667 0.500 CB 1.293 7 residues pruned to eliminate duplicates K: 37 26.001 2.156 0.729 0.359 0.861 0.639 CB 1.571 13 residues pruned to eliminate duplicates L: 20 28.116 2.190 0.478 0.876 1.000 0.789 CA 1.448 M: 42 28.518 2.153 0.735 0.413 0.902 0.585 CB 1.447 42 residues pruned to eliminate duplicates N: 57 24.795 2.046 0.620 0.369 0.821 0.464 CB 1.400 22 residues pruned to eliminate duplicates O: 26 21.341 2.152 0.648 0.371 0.840 0.640 CB 1.644 26 residues pruned to eliminate duplicates P: 17 19.456 2.069 0.841 0.665 0.875 0.500 CB 1.253 Q: 45 29.935 2.200 0.656 0.433 0.909 0.636 CB 1.461 48 residues pruned to eliminate duplicates R: 21 24.951 2.101 0.416 0.895 0.950 0.800 CA 1.415 21 residues pruned to eliminate duplicates S: 14 7.174 1.907 0.618 0.416 0.692 0.615 CB 1.017 14 residues pruned to eliminate duplicates T: 48 29.226 2.179 0.712 0.358 0.894 0.511 CB 1.491 48 residues pruned to eliminate duplicates U: 29 27.790 2.176 0.900 0.399 1.000 0.571 CB 1.413 29 residues pruned to eliminate duplicates V: 12 12.466 2.140 0.380 0.442 0.818 0.636 CB 1.650 12 residues pruned to eliminate duplicates W: 12 13.678 1.993 0.582 0.449 0.909 0.909 CB 1.516 12 residues pruned to eliminate duplicates X: 13 13.439 2.149 0.714 0.441 0.750 0.667 CB 1.492 13 residues pruned to eliminate duplicates Y: 48 28.224 2.182 0.508 0.381 0.915 0.596 CB 1.552 46 residues pruned to eliminate duplicates Z: 25 17.485 2.083 0.536 0.377 0.875 0.583 CB 1.455 25 residues pruned to eliminate duplicates Z: 80 44.172 2.231 0.691 0.393 0.924 0.595 CB 1.596 80 residues pruned to eliminate duplicates Z: 17 31.878 2.115 1.063 0.936 0.938 0.500 CB 1.357 16 residues pruned to eliminate duplicates Z: 17 14.493 2.277 0.679 0.298 0.812 0.625 CB 1.462 Z: 20 28.800 2.176 0.637 0.898 0.947 0.737 CA 1.400 21 residues pruned to eliminate duplicates Z: 35 27.538 2.090 0.696 0.398 0.971 0.588 CB 1.529 35 residues pruned to eliminate duplicates Z: 25 19.111 2.186 0.583 0.346 0.833 0.542 CB 1.599 26 residues pruned to eliminate duplicates Z: 20 31.996 2.213 0.737 0.916 0.895 0.842 CA 1.506 20 residues pruned to eliminate duplicates Z: 15 12.982 1.976 0.619 0.328 0.929 0.714 CB 1.411 15 residues pruned to eliminate duplicates Z: 17 38.998 2.347 0.659 0.940 1.000 0.750 CB 1.740 18 residues pruned to eliminate duplicates Z: 28 29.765 2.224 0.755 0.608 0.926 0.444 CB 1.431 17 residues pruned to eliminate duplicates Z: 22 29.259 2.043 0.671 0.847 0.952 0.667 CA 1.458 22 residues pruned to eliminate duplicates Z: 11 18.807 2.284 0.939 0.535 0.900 0.700 CB 1.441 11 residues pruned to eliminate duplicates Z: 13 15.689 2.164 0.755 0.358 0.917 0.583 CB 1.516 14 residues pruned to eliminate duplicates Z: 27 29.189 2.114 0.796 0.648 0.885 0.500 CB 1.484 15 residues pruned to eliminate duplicates Z: 25 18.026 2.270 0.668 0.330 0.833 0.667 CB 1.406 17 residues pruned to eliminate duplicates Z: 17 10.304 1.867 0.661 0.407 0.812 0.562 CB 1.127 17 residues pruned to eliminate duplicates Z: 29 24.653 2.209 0.757 0.427 0.929 0.643 CB 1.395 29 residues pruned to eliminate duplicates Z: 13 16.967 2.108 0.219 0.888 1.000 0.833 CB 1.374 13 residues pruned to eliminate duplicates Z: 6 6.158 2.026 0.466 0.421 0.800 0.600 CB 1.258 7 residues pruned to eliminate duplicates Z: 16 34.927 2.217 0.781 0.873 1.000 0.800 CA 1.664 17 residues pruned to eliminate duplicates Z: 36 33.154 2.165 0.894 0.590 0.914 0.657 CB 1.372 64 residues pruned to eliminate duplicates Z: 16 17.615 1.915 0.498 0.907 1.000 0.867 CB 1.127 16 residues pruned to eliminate duplicates Z: 45 31.512 2.125 0.648 0.464 0.932 0.500 CB 1.510 46 residues pruned to eliminate duplicates Z: 17 17.817 2.079 0.712 0.705 0.875 0.438 CB 1.187 Z: 16 25.790 2.219 0.530 0.910 0.933 0.733 CB 1.490 16 residues pruned to eliminate duplicates Z: 13 13.907 2.099 0.385 0.879 1.000 0.833 CB 1.002 13 residues pruned to eliminate duplicates Z: 62 34.267 2.164 0.734 0.393 0.852 0.574 CB 1.536 62 residues pruned to eliminate duplicates Z: 23 19.531 2.169 0.634 0.667 0.909 0.545 CB 1.107 23 residues pruned to eliminate duplicates Z: 34 28.504 2.275 0.716 0.359 0.909 0.727 CB 1.628 34 residues pruned to eliminate duplicates Z: 36 26.943 2.194 0.737 0.363 0.857 0.686 CB 1.615 36 residues pruned to eliminate duplicates Z: 19 38.462 2.212 0.978 0.945 0.889 0.556 CB 1.613 20 residues pruned to eliminate duplicates Z: 37 23.674 2.173 0.693 0.368 0.833 0.611 CB 1.483 36 residues pruned to eliminate duplicates Z: 35 27.067 2.290 0.837 0.361 0.853 0.618 CB 1.503 36 residues pruned to eliminate duplicates Z: 41 27.295 2.166 0.669 0.425 0.900 0.550 CB 1.435 41 residues pruned to eliminate duplicates Z: 13 12.757 2.085 0.297 0.866 1.000 0.583 CB 0.997 13 residues pruned to eliminate duplicates Z: 18 40.393 2.262 1.006 0.926 0.941 0.471 CB 1.608 18 residues pruned to eliminate duplicates Z: 14 19.653 2.103 0.366 0.925 1.000 0.769 CB 1.331 14 residues pruned to eliminate duplicates Z: 20 44.552 2.170 1.165 0.902 1.000 0.579 CB 1.551 17 residues pruned to eliminate duplicates Z: 18 38.523 2.283 0.957 0.943 0.882 0.176 CB 1.642 18 residues pruned to eliminate duplicates Z: 37 26.228 2.143 0.695 0.399 0.833 0.611 CA 1.607 37 residues pruned to eliminate duplicates Z: 17 31.539 2.143 0.977 0.914 0.938 0.688 CB 1.404 17 residues pruned to eliminate duplicates Z: 10 14.281 2.014 0.550 0.592 0.889 0.778 N 1.570 10 residues pruned to eliminate duplicates Z: 34 26.382 2.345 0.712 0.340 0.879 0.515 CB 1.550 34 residues pruned to eliminate duplicates Z: 24 18.027 2.257 0.616 0.304 0.826 0.478 CB 1.552 24 residues pruned to eliminate duplicates Z: 20 23.429 2.164 0.793 0.398 1.000 0.684 CB 1.542 20 residues pruned to eliminate duplicates Z: 16 18.736 2.241 0.666 0.471 0.867 0.600 CB 1.539 16 residues pruned to eliminate duplicates Z: 19 45.481 2.278 1.135 0.942 0.944 0.611 CA 1.618 19 residues pruned to eliminate duplicates Z: 54 30.257 2.135 0.606 0.496 0.830 0.642 CB 1.467 57 residues pruned to eliminate duplicates Z: 23 25.361 2.203 0.798 0.444 0.955 0.591 CB 1.515 23 residues pruned to eliminate duplicates Z: 22 21.262 2.126 0.638 0.483 0.952 0.619 CB 1.423 22 residues pruned to eliminate duplicates Z: 14 13.090 2.054 0.500 0.401 0.846 0.615 CB 1.546 14 residues pruned to eliminate duplicates Z: 9 10.361 1.928 0.765 0.335 0.750 0.625 N 1.720 9 residues pruned to eliminate duplicates Z: 18 25.872 2.078 0.609 0.915 0.941 0.706 CB 1.409 18 residues pruned to eliminate duplicates Z: 14 13.517 2.028 0.564 0.495 0.846 0.538 CB 1.404 14 residues pruned to eliminate duplicates Z: 6 3.294 1.924 0.041 0.243 0.800 0.200 CB 1.237 6 residues pruned to eliminate duplicates Z: 19 34.653 2.245 0.778 0.923 0.944 0.778 CA 1.522 19 residues pruned to eliminate duplicates Z: 50 30.257 2.205 0.666 0.401 0.878 0.571 CB 1.488 50 residues pruned to eliminate duplicates Z: 32 33.993 2.089 0.869 0.662 0.968 0.581 CB 1.391 32 residues pruned to eliminate duplicates Z: 26 25.467 2.195 0.751 0.468 0.920 0.520 CB 1.488 26 residues pruned to eliminate duplicates Z: 12 22.282 2.271 0.581 0.897 1.000 0.636 CB 1.339 12 residues pruned to eliminate duplicates Z: 52 29.132 2.262 0.707 0.366 0.824 0.608 CB 1.481 52 residues pruned to eliminate duplicates Z: 10 12.394 2.069 0.797 0.564 0.778 0.556 CB 1.343 Z: 25 20.836 2.251 0.702 0.348 0.833 0.583 CB 1.570 25 residues pruned to eliminate duplicates Z: 35 26.833 2.240 0.704 0.357 0.882 0.706 CB 1.594 35 residues pruned to eliminate duplicates Z: 6 6.333 1.831 0.563 0.330 0.800 0.400 N 1.489 6 residues pruned to eliminate duplicates Z: 28 28.210 2.206 0.732 0.648 0.889 0.519 CB 1.393 17 residues pruned to eliminate duplicates Z: 19 39.269 2.235 0.915 0.902 1.000 0.444 CA 1.543 19 residues pruned to eliminate duplicates Z: 33 23.732 2.167 0.638 0.346 0.906 0.500 CB 1.542 33 residues pruned to eliminate duplicates Z: 20 34.224 2.174 0.833 0.918 0.947 0.789 CA 1.467 20 residues pruned to eliminate duplicates Z: 54 34.100 2.222 0.609 0.424 0.943 0.642 CB 1.503 54 residues pruned to eliminate duplicates Z: 25 16.818 2.154 0.531 0.264 0.875 0.667 CB 1.558 25 residues pruned to eliminate duplicates Z: 30 21.225 2.127 0.653 0.394 0.897 0.483 CB 1.400 30 residues pruned to eliminate duplicates Z: 16 15.784 1.926 0.648 0.817 0.933 0.600 CB 1.045 16 residues pruned to eliminate duplicates Z: 11 8.927 2.101 0.243 0.865 0.800 0.200 CB 0.990 11 residues pruned to eliminate duplicates Z: 13 21.852 2.074 0.903 0.926 1.000 0.500 CB 1.121 13 residues pruned to eliminate duplicates Z: 36 22.588 2.185 0.501 0.382 0.857 0.714 CB 1.539 36 residues pruned to eliminate duplicates Z: 25 26.335 2.254 0.606 0.495 0.958 0.583 CB 1.557 25 residues pruned to eliminate duplicates Z: 16 19.209 2.189 0.761 0.411 0.933 0.733 CB 1.513 16 residues pruned to eliminate duplicates Z: 7 9.052 2.110 0.445 0.337 0.833 0.833 CB 1.737 7 residues pruned to eliminate duplicates Z: 13 14.988 2.163 0.612 0.347 0.917 0.667 CA 1.597 13 residues pruned to eliminate duplicates Z: 19 32.578 2.180 0.586 0.959 1.000 0.944 CA 1.522 19 residues pruned to eliminate duplicates Z: 12 16.391 2.185 0.498 0.894 1.000 0.545 CB 1.083 12 residues pruned to eliminate duplicates Z: 6 11.946 2.021 1.163 0.620 0.800 0.800 CB 1.364 Z: 7 6.524 1.932 0.292 0.521 0.833 0.500 CB 1.253 7 residues pruned to eliminate duplicates Z: 19 40.164 2.165 1.060 0.945 0.944 0.500 CB 1.555 18 residues pruned to eliminate duplicates Z: 14 18.009 2.162 0.526 0.872 0.923 0.923 CB 1.195 14 residues pruned to eliminate duplicates Z: 30 23.020 2.205 0.644 0.410 0.862 0.552 CB 1.503 30 residues pruned to eliminate duplicates Z: 20 24.609 2.167 0.425 0.947 0.947 0.842 CA 1.333 20 residues pruned to eliminate duplicates Z: 42 22.322 2.162 0.581 0.393 0.805 0.561 CB 1.419 42 residues pruned to eliminate duplicates Z: 16 24.060 2.329 0.636 0.518 1.000 0.667 CB 1.602 16 residues pruned to eliminate duplicates Z: 22 17.517 2.063 0.479 0.506 0.905 0.476 CB 1.377 22 residues pruned to eliminate duplicates Z: 27 29.204 2.124 0.871 0.618 1.000 0.692 CB 1.289 27 residues pruned to eliminate duplicates Z: 22 14.656 1.980 0.470 0.414 0.810 0.524 CB 1.484 22 residues pruned to eliminate duplicates Z: 32 29.924 2.173 0.758 0.368 1.000 0.645 CB 1.621 34 residues pruned to eliminate duplicates Z: 17 27.403 2.119 0.474 0.936 1.000 0.875 CB 1.527 17 residues pruned to eliminate duplicates Z: 34 30.342 2.187 0.815 0.423 0.939 0.697 CB 1.535 34 residues pruned to eliminate duplicates Z: 13 18.926 2.211 0.659 0.407 1.000 0.500 CB 1.643 13 residues pruned to eliminate duplicates Z: 6 8.610 1.923 0.463 0.654 0.800 0.800 CA 1.483 Z: 32 27.206 2.191 0.782 0.424 0.871 0.710 CB 1.555 32 residues pruned to eliminate duplicates 6 1.284 1.415 0.400 0.256 0.400 0.400 CB 0.959 ? Z: 18 14.958 2.094 0.327 0.533 0.882 0.588 CA 1.433 18 residues pruned to eliminate duplicates Z: 15 38.003 2.232 1.058 0.949 1.000 0.286 CB 1.525 15 residues pruned to eliminate duplicates Z: 37 27.948 2.130 0.672 0.429 0.917 0.583 CB 1.536 37 residues pruned to eliminate duplicates Z: 38 24.192 2.064 0.590 0.384 0.973 0.568 CB 1.409 38 residues pruned to eliminate duplicates Z: 6 12.653 2.140 1.000 0.582 1.000 0.800 CA 1.221 6 residues pruned to eliminate duplicates Z: 8 6.639 2.117 0.277 0.445 0.857 0.714 CB 1.145 8 residues pruned to eliminate duplicates Z: 23 14.892 2.047 0.772 0.372 0.773 0.409 CB 1.299 23 residues pruned to eliminate duplicates Z: 24 16.578 2.074 0.532 0.344 0.870 0.565 CB 1.483 24 residues pruned to eliminate duplicates Z: 47 31.135 2.166 0.683 0.388 0.957 0.652 CB 1.483 47 residues pruned to eliminate duplicates Z: 7 6.571 1.803 0.404 0.732 0.833 0.833 CB 1.032 Z: 7 13.164 1.959 0.550 0.643 1.000 0.833 CA 1.547 7 residues pruned to eliminate duplicates Z: 31 23.032 2.206 0.473 0.432 0.867 0.633 CB 1.602 31 residues pruned to eliminate duplicates Z: 13 13.189 2.215 0.777 0.350 0.917 0.750 CB 1.241 13 residues pruned to eliminate duplicates Z: 20 25.021 2.136 0.316 0.920 1.000 0.895 CA 1.438 20 residues pruned to eliminate duplicates Z: 7 7.385 1.839 1.014 0.541 0.667 0.667 CB 1.173 7 residues pruned to eliminate duplicates Z: 6 11.336 1.974 0.544 0.722 1.000 0.800 CA 1.361 6 residues pruned to eliminate duplicates Z: 30 17.075 1.976 0.615 0.386 0.862 0.517 CB 1.301 30 residues pruned to eliminate duplicates Z: 20 12.422 2.065 0.630 0.307 0.737 0.474 CB 1.423 20 residues pruned to eliminate duplicates Z: 7 3.296 1.678 0.052 0.637 0.833 0.500 CB 0.804 Z: 13 6.101 1.764 0.438 0.307 0.667 0.583 CB 1.291 14 residues pruned to eliminate duplicates Z: 7 10.904 1.931 0.834 0.619 0.833 0.500 CA 1.348 7 residues pruned to eliminate duplicates Z: 33 20.220 2.099 0.538 0.427 0.844 0.625 CB 1.415 33 residues pruned to eliminate duplicates Z: 22 14.056 2.108 0.505 0.381 0.857 0.571 CB 1.281 22 residues pruned to eliminate duplicates Z: 7 8.266 1.962 0.379 0.457 1.000 0.667 CB 1.304 7 residues pruned to eliminate duplicates Z: 20 17.829 2.133 0.637 0.404 0.947 0.684 CB 1.368 20 residues pruned to eliminate duplicates Z: 8 10.681 1.870 0.732 0.635 0.857 0.571 CB 1.281 6 residues pruned to eliminate duplicates Z: 48 36.376 2.141 0.819 0.509 0.936 0.553 CB 1.443 47 residues pruned to eliminate duplicates Z: 14 11.993 2.003 0.250 0.872 0.923 0.923 CB 1.049 14 residues pruned to eliminate duplicates Z: 12 11.033 2.027 0.554 0.822 0.909 0.545 CB 0.879 12 residues pruned to eliminate duplicates Z: 17 18.634 2.209 0.539 0.463 0.938 0.750 CB 1.518 17 residues pruned to eliminate duplicates Z: 18 13.770 2.060 0.661 0.399 0.765 0.647 CB 1.420 18 residues pruned to eliminate duplicates Z: 38 27.984 2.204 0.701 0.370 0.865 0.649 CB 1.630 38 residues pruned to eliminate duplicates Z: 37 22.751 2.092 0.706 0.369 0.861 0.611 CB 1.420 37 residues pruned to eliminate duplicates Z: 12 15.739 2.118 0.800 0.406 0.909 0.636 CB 1.511 12 residues pruned to eliminate duplicates Z: 27 20.980 2.058 0.695 0.439 0.885 0.577 CB 1.420 27 residues pruned to eliminate duplicates Z: 19 18.678 2.226 0.639 0.357 0.944 0.667 CB 1.490 19 residues pruned to eliminate duplicates Z: 7 4.695 1.646 0.230 0.591 0.833 0.667 CA 1.042 7 residues pruned to eliminate duplicates Z: 46 27.611 2.189 0.675 0.381 0.867 0.600 CB 1.470 46 residues pruned to eliminate duplicates Z: 29 20.430 2.138 0.737 0.351 0.893 0.500 CB 1.369 29 residues pruned to eliminate duplicates Z: 20 12.271 1.985 0.624 0.342 0.842 0.579 CB 1.232 20 residues pruned to eliminate duplicates Z: 9 6.977 1.664 0.793 0.493 0.875 0.625 CB 0.952 9 residues pruned to eliminate duplicates Z: 7 8.828 1.847 0.623 0.404 1.000 0.833 CA 1.331 7 residues pruned to eliminate duplicates Z: 16 28.081 2.143 0.825 0.936 0.933 0.600 CB 1.383 16 residues pruned to eliminate duplicates Z: 7 5.291 1.735 0.673 0.453 0.667 0.500 CA 1.172 7 residues pruned to eliminate duplicates Z: 13 16.151 2.052 0.761 0.899 1.000 0.417 CB 0.923 13 residues pruned to eliminate duplicates Z: 62 30.351 2.130 0.592 0.412 0.918 0.541 CB 1.368 62 residues pruned to eliminate duplicates Z: 6 2.931 1.407 0.355 0.322 0.800 0.600 CB 1.046 6 residues pruned to eliminate duplicates Z: 6 2.496 1.447 0.240 0.455 0.800 0.600 CA 0.814 6 residues pruned to eliminate duplicates Z: 41 25.448 2.087 0.627 0.365 0.925 0.650 CB 1.480 41 residues pruned to eliminate duplicates Z: 13 14.183 2.103 0.684 0.387 1.000 0.750 CB 1.303 13 residues pruned to eliminate duplicates Z: 8 7.957 1.825 0.468 0.539 0.857 0.714 CB 1.261 Z: 6 3.752 1.637 0.122 0.591 0.800 0.600 CB 1.048 Z: 9 8.365 2.103 0.566 0.322 0.750 0.500 CB 1.456 9 residues pruned to eliminate duplicates Z: 18 24.502 2.142 0.398 0.936 1.000 0.941 CA 1.382 18 residues pruned to eliminate duplicates Z: 41 26.475 2.124 0.618 0.407 0.925 0.600 CB 1.451 41 residues pruned to eliminate duplicates Z: 9 3.013 1.609 -0.029 0.279 0.750 0.250 C 1.167 Z: 6 3.745 1.510 0.762 0.360 0.800 0.400 CA 0.915 Z: 12 15.682 2.260 0.673 0.489 0.909 0.727 CA 1.390 12 residues pruned to eliminate duplicates Z: 10 14.530 2.180 0.351 0.889 1.000 0.667 CB 1.184 10 residues pruned to eliminate duplicates Z: 38 22.658 2.143 0.533 0.361 0.892 0.514 CB 1.476 38 residues pruned to eliminate duplicates Z: 8 9.281 1.869 0.772 0.492 0.857 0.714 CB 1.245 8 residues pruned to eliminate duplicates Z: 15 11.535 1.850 0.461 0.766 0.857 0.643 CA 1.052 15 residues pruned to eliminate duplicates Z: 8 5.003 1.664 0.825 0.434 0.857 0.429 CB 0.778 8 residues pruned to eliminate duplicates Z: 31 24.047 2.150 0.649 0.414 0.967 0.600 CB 1.402 31 residues pruned to eliminate duplicates Z: 12 18.493 2.042 0.689 0.828 0.909 0.818 CB 1.340 12 residues pruned to eliminate duplicates Z: 22 17.109 2.120 0.503 0.442 0.857 0.619 CB 1.451 22 residues pruned to eliminate duplicates Z: 48 33.879 2.120 0.636 0.493 0.979 0.596 CB 1.467 49 residues pruned to eliminate duplicates Z: 11 12.352 2.142 0.525 0.401 0.800 0.500 CB 1.659 11 residues pruned to eliminate duplicates Z: 6 3.672 1.480 0.118 0.470 1.000 0.400 N 1.023 Z: 23 32.479 2.156 1.005 0.730 0.909 0.636 CB 1.433 23 residues pruned to eliminate duplicates Z: 35 26.402 2.221 0.592 0.441 0.941 0.529 CB 1.446 35 residues pruned to eliminate duplicates Z: 7 4.615 1.594 1.017 0.550 0.833 0.667 CB 0.670 Z: 48 29.893 2.192 0.687 0.423 0.872 0.553 CB 1.464 48 residues pruned to eliminate duplicates Z: 16 17.616 1.920 0.630 0.847 1.000 0.733 CB 1.079 16 residues pruned to eliminate duplicates Z: 10 17.510 2.050 0.638 0.691 1.000 0.444 CB 1.460 10 residues pruned to eliminate duplicates Z: 11 13.548 2.098 0.406 0.861 1.000 0.800 CB 1.067 11 residues pruned to eliminate duplicates Z: 18 14.947 2.107 0.617 0.588 0.882 0.353 CB 1.109 18 residues pruned to eliminate duplicates Z: 66 35.230 2.208 0.654 0.357 0.938 0.585 CB 1.488 66 residues pruned to eliminate duplicates Z: 12 9.988 2.082 0.178 0.868 0.909 0.818 CB 0.987 12 residues pruned to eliminate duplicates Z: 19 22.959 2.238 0.924 0.484 0.889 0.778 CB 1.437 19 residues pruned to eliminate duplicates Z: 12 6.401 1.854 0.444 0.413 0.818 0.364 CB 0.965 12 residues pruned to eliminate duplicates Z: 16 15.508 2.068 0.535 0.369 0.867 0.600 CA 1.674 16 residues pruned to eliminate duplicates Z: 8 3.968 1.679 0.265 0.655 1.000 1.000 CB 0.612 6 residues pruned to eliminate duplicates Z: 12 12.612 1.956 0.535 0.368 0.818 0.636 N 1.784 12 residues pruned to eliminate duplicates Z: 8 3.971 1.706 0.529 0.255 0.714 0.571 CB 1.067 Z: 15 10.976 2.096 0.664 0.340 0.714 0.429 CB 1.402 15 residues pruned to eliminate duplicates Z: 48 33.004 2.215 0.614 0.411 0.957 0.660 CB 1.544 48 residues pruned to eliminate duplicates Z: 13 16.244 1.926 0.888 0.884 0.917 0.667 CB 1.016 13 residues pruned to eliminate duplicates Z: 10 3.794 1.473 0.280 0.179 0.778 0.222 CB 1.270 10 residues pruned to eliminate duplicates Z: 35 21.381 2.126 0.672 0.373 0.853 0.588 CB 1.386 35 residues pruned to eliminate duplicates Z: 37 24.724 2.170 0.625 0.408 0.861 0.500 CB 1.495 37 residues pruned to eliminate duplicates Z: 17 15.605 2.051 0.491 0.482 0.938 0.750 CB 1.386 17 residues pruned to eliminate duplicates Z: 12 14.797 2.133 0.469 0.922 1.000 0.818 CB 1.001 12 residues pruned to eliminate duplicates Z: 36 29.809 2.219 0.681 0.409 0.971 0.629 CB 1.531 36 residues pruned to eliminate duplicates Z: 18 27.995 2.118 0.811 0.796 0.882 0.471 CB 1.548 19 residues pruned to eliminate duplicates Z: 14 34.100 2.172 1.029 0.941 1.000 0.462 CB 1.489 14 residues pruned to eliminate duplicates Z: 7 2.720 1.720 -0.125 0.368 0.833 0.500 CB 1.020 7 residues pruned to eliminate duplicates Z: 15 16.688 2.029 0.624 0.866 0.929 0.571 CB 1.067 15 residues pruned to eliminate duplicates Z: 16 13.890 2.240 0.587 0.289 0.933 0.600 CB 1.370 16 residues pruned to eliminate duplicates Z: 32 21.598 2.200 0.615 0.378 0.871 0.581 CB 1.427 32 residues pruned to eliminate duplicates Z: 18 17.871 2.054 0.476 0.684 0.824 0.765 CA 1.466 18 residues pruned to eliminate duplicates Z: 11 8.496 1.971 0.491 0.430 0.800 0.500 CB 1.229 11 residues pruned to eliminate duplicates Z: 31 19.476 2.029 0.634 0.383 0.900 0.733 CB 1.350 31 residues pruned to eliminate duplicates Z: 7 4.171 1.475 1.117 0.401 0.667 0.500 CA 0.908 7 residues pruned to eliminate duplicates Z: 36 20.692 2.059 0.622 0.380 0.829 0.571 CB 1.436 36 residues pruned to eliminate duplicates Z: 24 18.765 2.109 0.667 0.430 0.870 0.609 CB 1.377 24 residues pruned to eliminate duplicates Z: 7 10.180 2.065 0.190 0.729 1.000 1.000 CA 1.375 7 residues pruned to eliminate duplicates Z: 17 23.509 1.965 0.968 0.749 1.000 0.688 CA 1.217 17 residues pruned to eliminate duplicates Z: 24 16.404 2.082 0.515 0.370 0.913 0.391 CB 1.365 24 residues pruned to eliminate duplicates Z: 6 6.521 1.765 0.247 0.664 1.000 0.600 CB 1.139 Z: 29 18.543 2.059 0.619 0.336 0.821 0.571 CB 1.530 29 residues pruned to eliminate duplicates Z: 45 30.103 2.096 0.821 0.364 0.909 0.568 CB 1.514 45 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 30 31.751 2.144 0.883 0.609 0.931 0.448 CB 1.414 29 residues pruned to eliminate duplicates Z: 13 15.541 2.076 0.756 0.867 0.917 0.417 CB 0.982 13 residues pruned to eliminate duplicates Z: 28 30.038 2.230 0.859 0.582 0.889 0.444 CB 1.451 29 residues pruned to eliminate duplicates Z: 13 16.943 2.085 0.702 0.881 1.000 0.667 CB 0.997 13 residues pruned to eliminate duplicates Z: 14 19.030 2.170 0.750 0.760 0.846 0.385 CB 1.304 14 residues pruned to eliminate duplicates Z: 28 30.101 2.232 0.831 0.643 0.852 0.630 CB 1.455 28 residues pruned to eliminate duplicates Z: 29 34.408 2.193 0.905 0.630 0.964 0.536 CB 1.428 29 residues pruned to eliminate duplicates Z: 28 32.092 2.204 0.977 0.610 0.889 0.778 CB 1.436 28 residues pruned to eliminate duplicates Z: 29 32.529 2.183 0.829 0.587 1.000 0.500 CB 1.416 29 residues pruned to eliminate duplicates Z: 28 33.904 2.229 0.913 0.632 0.926 0.556 CB 1.460 28 residues pruned to eliminate duplicates Z: 29 33.790 2.181 0.906 0.630 0.929 0.607 CB 1.464 29 residues pruned to eliminate duplicates Z: 28 32.585 2.232 0.889 0.607 0.926 0.519 CB 1.451 28 residues pruned to eliminate duplicates Z: 6 3.425 1.598 0.897 0.297 0.800 0.600 CB 0.793 6 residues pruned to eliminate duplicates Z: 29 32.880 2.192 1.043 0.601 0.857 0.536 CB 1.471 29 residues pruned to eliminate duplicates Z: 27 33.896 2.238 1.045 0.629 0.885 0.538 CB 1.453 27 residues pruned to eliminate duplicates Z: 28 35.616 2.242 0.924 0.644 0.926 0.593 CB 1.501 28 residues pruned to eliminate duplicates Z: 8 10.619 1.843 1.018 0.424 0.857 0.571 CB 1.363 8 residues pruned to eliminate duplicates Z: 28 33.391 2.221 0.869 0.630 0.963 0.519 CB 1.423 28 residues pruned to eliminate duplicates Z: 29 31.895 2.202 0.913 0.633 0.929 0.643 CB 1.360 29 residues pruned to eliminate duplicates Z: 8 5.590 1.498 0.487 0.643 0.857 0.571 CB 0.968 8 residues pruned to eliminate duplicates Z: 18 24.450 2.168 1.093 0.494 0.824 0.706 CB 1.596 18 residues pruned to eliminate duplicates Z: 29 34.490 2.149 0.915 0.675 0.929 0.714 CB 1.452 29 residues pruned to eliminate duplicates Z: 7 9.884 2.025 0.976 0.456 0.833 0.500 CB 1.265 7 residues pruned to eliminate duplicates Z: 27 24.307 2.150 0.941 0.642 0.769 0.538 CB 1.301 27 residues pruned to eliminate duplicates Z: 8 14.212 2.016 0.916 0.354 1.000 0.571 CB 1.628 8 residues pruned to eliminate duplicates Z: 55 33.444 2.143 0.788 0.418 0.870 0.537 CB 1.486 55 residues pruned to eliminate duplicates Z: 53 33.894 2.201 0.710 0.382 0.942 0.615 CB 1.502 53 residues pruned to eliminate duplicates Z: 48 29.749 2.206 0.658 0.374 0.915 0.574 CB 1.484 48 residues pruned to eliminate duplicates Z: 48 33.599 2.203 0.726 0.398 0.957 0.574 CB 1.498 48 residues pruned to eliminate duplicates Z: 65 39.501 2.212 0.627 0.414 0.938 0.672 CB 1.600 65 residues pruned to eliminate duplicates Z: 42 31.115 2.208 0.678 0.399 0.976 0.585 CB 1.495 42 residues pruned to eliminate duplicates Z: 21 20.346 2.168 0.696 0.373 0.950 0.700 CB 1.491 21 residues pruned to eliminate duplicates Z: 35 24.342 2.161 0.533 0.404 0.912 0.647 CB 1.530 35 residues pruned to eliminate duplicates Z: 36 26.238 2.158 0.642 0.406 0.914 0.686 CB 1.511 36 residues pruned to eliminate duplicates Z: 63 42.928 2.187 0.816 0.466 0.952 0.565 CB 1.493 63 residues pruned to eliminate duplicates Z: 35 27.914 2.188 0.700 0.397 0.971 0.588 CB 1.479 35 residues pruned to eliminate duplicates Z: 29 27.678 2.199 0.733 0.444 0.964 0.607 CB 1.508 29 residues pruned to eliminate duplicates Z: 33 29.895 2.198 0.709 0.415 1.000 0.656 CB 1.537 33 residues pruned to eliminate duplicates Z: 33 26.252 2.211 0.564 0.397 0.969 0.625 CB 1.544 33 residues pruned to eliminate duplicates Z: 39 30.132 2.147 0.812 0.422 0.921 0.658 CB 1.479 39 residues pruned to eliminate duplicates Z: 33 25.587 2.189 0.660 0.363 0.969 0.531 CB 1.489 33 residues pruned to eliminate duplicates Z: 39 28.888 2.186 0.642 0.401 0.921 0.684 CB 1.573 39 residues pruned to eliminate duplicates Z: 40 27.317 2.171 0.681 0.381 0.872 0.615 CB 1.562 40 residues pruned to eliminate duplicates Z: 39 28.229 2.179 0.719 0.407 0.868 0.632 CB 1.552 39 residues pruned to eliminate duplicates Z: 40 32.011 2.227 0.646 0.440 0.949 0.641 CB 1.568 40 residues pruned to eliminate duplicates Z: 32 28.950 2.245 0.722 0.409 0.935 0.613 CB 1.582 32 residues pruned to eliminate duplicates Z: 35 24.599 2.145 0.614 0.369 0.941 0.529 CB 1.490 35 residues pruned to eliminate duplicates Z: 34 28.960 2.199 0.723 0.402 0.939 0.545 CB 1.570 34 residues pruned to eliminate duplicates Z: 70 39.805 2.167 0.734 0.400 0.913 0.565 CB 1.553 70 residues pruned to eliminate duplicates Z: 27 25.582 2.130 0.720 0.462 0.962 0.577 CB 1.480 27 residues pruned to eliminate duplicates Z: 47 31.094 2.212 0.643 0.394 0.935 0.609 CB 1.509 47 residues pruned to eliminate duplicates Z: 20 17.269 2.158 0.636 0.425 0.895 0.579 CB 1.355 20 residues pruned to eliminate duplicates Z: 50 30.433 2.211 0.534 0.418 0.898 0.612 CB 1.555 50 residues pruned to eliminate duplicates Z: 47 33.589 2.239 0.679 0.388 0.957 0.609 CB 1.550 47 residues pruned to eliminate duplicates Z: 32 22.659 2.135 0.694 0.445 0.903 0.581 CB 1.319 32 residues pruned to eliminate duplicates Z: 29 21.199 2.187 0.553 0.441 0.893 0.571 CB 1.404 29 residues pruned to eliminate duplicates Z: 30 23.852 2.284 0.533 0.420 0.862 0.621 CB 1.595 30 residues pruned to eliminate duplicates Z: 47 32.806 2.183 0.699 0.388 0.957 0.630 CB 1.534 47 residues pruned to eliminate duplicates Z: 47 30.927 2.217 0.634 0.384 0.913 0.565 CB 1.560 47 residues pruned to eliminate duplicates Z: 19 14.379 2.117 0.315 0.432 0.889 0.667 CB 1.469 19 residues pruned to eliminate duplicates Z: 57 31.165 2.231 0.568 0.370 0.893 0.536 CB 1.533 57 residues pruned to eliminate duplicates Z: 64 37.532 2.235 0.738 0.385 0.889 0.587 CB 1.548 64 residues pruned to eliminate duplicates Z: 18 14.020 1.857 0.539 0.416 0.941 0.529 CB 1.380 18 residues pruned to eliminate duplicates Z: 12 14.511 2.104 0.434 0.418 1.000 0.636 CA 1.580 12 residues pruned to eliminate duplicates Z: 52 27.058 2.208 0.525 0.383 0.882 0.569 CB 1.444 52 residues pruned to eliminate duplicates Z: 26 22.834 2.271 0.587 0.438 0.880 0.640 CB 1.536 26 residues pruned to eliminate duplicates Z: 81 42.430 2.243 0.704 0.391 0.887 0.625 CB 1.569 81 residues pruned to eliminate duplicates Z: 29 24.912 2.247 0.613 0.451 0.964 0.607 CB 1.416 29 residues pruned to eliminate duplicates Z: 45 25.438 2.202 0.663 0.361 0.795 0.500 CB 1.529 45 residues pruned to eliminate duplicates Z: 17 23.968 2.349 0.859 0.444 0.875 0.625 CB 1.662 17 residues pruned to eliminate duplicates Z: 12 15.505 2.252 0.633 0.427 0.909 0.636 CA 1.510 12 residues pruned to eliminate duplicates Z: 12 14.142 2.248 0.583 0.471 0.818 0.727 CA 1.509 12 residues pruned to eliminate duplicates Z: 12 16.115 2.336 0.575 0.429 0.909 0.636 CB 1.563 12 residues pruned to eliminate duplicates Z: 12 16.117 2.319 0.546 0.466 0.909 0.636 CB 1.544 12 residues pruned to eliminate duplicates Z: 12 14.173 2.150 0.772 0.455 0.818 0.727 CB 1.435 12 residues pruned to eliminate duplicates Z: 21 23.841 2.253 1.018 0.430 0.850 0.650 CB 1.483 21 residues pruned to eliminate duplicates Z: 36 30.682 2.266 0.799 0.375 0.886 0.657 CB 1.641 36 residues pruned to eliminate duplicates Z: 19 28.659 2.317 1.093 0.441 0.944 0.722 CB 1.568 19 residues pruned to eliminate duplicates Z: 19 20.023 2.211 0.782 0.470 0.833 0.556 CB 1.482 19 residues pruned to eliminate duplicates Z: 36 29.587 2.244 0.721 0.381 0.886 0.600 CB 1.660 36 residues pruned to eliminate duplicates Z: 25 18.757 2.154 0.650 0.286 0.917 0.625 CB 1.495 25 residues pruned to eliminate duplicates Z: 12 15.121 2.216 0.818 0.383 0.818 0.636 CB 1.566 12 residues pruned to eliminate duplicates Z: 54 32.530 2.237 0.715 0.346 0.868 0.566 CB 1.587 54 residues pruned to eliminate duplicates Z: 34 27.568 2.295 0.723 0.367 0.879 0.576 CB 1.592 34 residues pruned to eliminate duplicates Z: 61 31.960 2.130 0.706 0.364 0.883 0.667 CB 1.488 61 residues pruned to eliminate duplicates Z: 25 19.197 2.206 0.534 0.314 0.875 0.583 CB 1.626 25 residues pruned to eliminate duplicates Z: 34 28.984 2.286 0.859 0.350 0.879 0.667 CB 1.590 34 residues pruned to eliminate duplicates Z: 33 25.987 2.254 0.837 0.336 0.875 0.656 CB 1.517 33 residues pruned to eliminate duplicates Z: 36 26.667 2.227 0.780 0.330 0.886 0.543 CB 1.547 36 residues pruned to eliminate duplicates Z: 35 28.668 2.260 0.778 0.320 0.882 0.588 CB 1.692 35 residues pruned to eliminate duplicates Z: 24 14.639 1.991 0.602 0.334 0.783 0.609 CB 1.466 22 residues pruned to eliminate duplicates Z: 6 7.574 1.724 0.797 0.360 1.000 0.800 CA 1.270 6 residues pruned to eliminate duplicates Z: 35 27.368 2.287 0.735 0.357 0.853 0.647 CB 1.617 35 residues pruned to eliminate duplicates Z: 23 22.491 2.272 0.646 0.329 0.909 0.636 CB 1.701 23 residues pruned to eliminate duplicates Z: 37 24.625 2.182 0.670 0.359 0.833 0.639 CB 1.572 37 residues pruned to eliminate duplicates Z: 35 31.564 2.299 0.764 0.392 0.912 0.735 CB 1.640 35 residues pruned to eliminate duplicates Z: 25 18.114 2.187 0.579 0.302 0.833 0.542 CB 1.603 25 residues pruned to eliminate duplicates Z: 14 13.830 2.047 0.860 0.282 0.846 0.769 CB 1.522 14 residues pruned to eliminate duplicates Z: 36 32.721 2.275 0.888 0.405 0.857 0.743 CB 1.660 45 residues pruned to eliminate duplicates Z: 17 25.455 2.111 0.439 0.930 1.000 0.875 CB 1.465 17 residues pruned to eliminate duplicates Z: 16 30.449 2.184 0.670 0.876 1.000 0.933 CA 1.566 16 residues pruned to eliminate duplicates Z: 15 32.203 2.270 0.710 0.944 1.000 0.857 CB 1.536 15 residues pruned to eliminate duplicates Z: 15 29.825 2.255 0.822 0.867 0.929 0.786 CB 1.528 15 residues pruned to eliminate duplicates Z: 16 27.900 2.169 0.867 0.789 0.933 0.467 CB 1.479 16 residues pruned to eliminate duplicates Z: 16 31.923 2.176 1.022 0.853 0.933 0.333 CB 1.484 16 residues pruned to eliminate duplicates Z: 14 40.564 2.346 1.130 0.936 1.000 0.692 CB 1.567 15 residues pruned to eliminate duplicates Z: 15 34.134 2.229 0.868 0.909 1.000 0.429 CB 1.555 15 residues pruned to eliminate duplicates Z: 15 35.577 2.267 1.020 0.863 1.000 0.357 CB 1.523 15 residues pruned to eliminate duplicates Z: 15 32.618 2.305 0.986 0.899 0.929 0.500 CB 1.466 15 residues pruned to eliminate duplicates Z: 14 39.075 2.338 1.069 0.926 1.000 0.615 CB 1.572 14 residues pruned to eliminate duplicates Z: 16 34.665 2.170 1.142 0.859 0.933 0.400 CB 1.518 14 residues pruned to eliminate duplicates Z: 16 37.554 2.192 1.044 0.902 1.000 0.533 CB 1.543 17 residues pruned to eliminate duplicates Z: 15 34.988 2.252 1.061 0.846 0.929 0.286 CB 1.613 15 residues pruned to eliminate duplicates Z: 21 34.928 2.224 0.850 0.803 0.900 0.850 CB 1.618 21 residues pruned to eliminate duplicates Z: 21 33.583 2.253 0.724 0.793 0.900 0.700 CA 1.662 21 residues pruned to eliminate duplicates Z: 17 33.796 2.213 0.702 0.940 1.000 0.688 CA 1.558 17 residues pruned to eliminate duplicates Z: 19 37.650 2.325 1.097 0.830 0.833 0.611 CB 1.642 19 residues pruned to eliminate duplicates Z: 20 33.195 2.245 0.730 0.839 0.895 0.632 CB 1.636 20 residues pruned to eliminate duplicates Z: 20 34.913 2.279 0.912 0.844 0.842 0.579 CB 1.624 20 residues pruned to eliminate duplicates Z: 26 35.272 2.101 1.003 0.681 0.920 0.440 CB 1.543 26 residues pruned to eliminate duplicates Z: 20 36.125 2.253 1.296 0.834 0.789 0.474 CB 1.521 20 residues pruned to eliminate duplicates Z: 20 38.596 2.245 1.133 0.848 0.895 0.316 CB 1.533 20 residues pruned to eliminate duplicates Z: 20 36.729 2.252 1.079 0.821 0.895 0.263 CB 1.523 20 residues pruned to eliminate duplicates Z: 20 40.530 2.288 1.077 0.856 0.895 0.526 CB 1.613 20 residues pruned to eliminate duplicates Z: 22 37.180 2.197 1.163 0.809 0.810 0.286 CB 1.612 22 residues pruned to eliminate duplicates Z: 19 48.445 2.320 1.255 0.890 0.944 0.500 CB 1.663 20 residues pruned to eliminate duplicates Z: 20 48.644 2.173 1.245 0.935 1.000 0.368 CB 1.594 19 residues pruned to eliminate duplicates Z: 20 33.445 2.126 1.102 0.804 0.895 0.526 CA 1.472 20 residues pruned to eliminate duplicates Z: 45 47.706 2.171 0.943 0.678 0.932 0.614 CB 1.552 53 residues pruned to eliminate duplicates Z: 15 14.975 2.184 0.358 0.794 0.929 0.714 CB 1.123 15 residues pruned to eliminate duplicates Z: 43 43.646 2.212 0.877 0.714 0.929 0.571 CB 1.439 43 residues pruned to eliminate duplicates Z: 51 42.024 2.107 0.730 0.700 0.940 0.660 CB 1.446 51 residues pruned to eliminate duplicates Z: 14 15.586 2.072 0.464 0.833 0.846 0.615 CB 1.263 14 residues pruned to eliminate duplicates Z: 30 32.294 2.142 0.822 0.663 0.931 0.690 CB 1.419 30 residues pruned to eliminate duplicates Z: 25 31.426 2.198 0.884 0.628 0.958 0.500 CB 1.434 25 residues pruned to eliminate duplicates Z: 24 32.937 2.185 0.806 0.696 1.000 0.609 CB 1.455 24 residues pruned to eliminate duplicates Z: 28 36.934 2.178 0.987 0.663 0.963 0.556 CB 1.468 28 residues pruned to eliminate duplicates Z: 23 38.773 2.230 1.062 0.734 1.000 0.818 CB 1.457 23 residues pruned to eliminate duplicates Z: 49 48.706 2.141 1.024 0.705 0.938 0.646 CB 1.436 49 residues pruned to eliminate duplicates Z: 32 35.416 2.103 0.854 0.697 0.935 0.516 CB 1.457 32 residues pruned to eliminate duplicates Z: 30 35.339 2.158 1.033 0.643 0.931 0.517 CB 1.405 30 residues pruned to eliminate duplicates Z: 31 34.596 2.124 0.992 0.682 0.933 0.567 CB 1.353 31 residues pruned to eliminate duplicates Z: 28 35.500 2.177 0.978 0.689 0.926 0.519 CB 1.441 28 residues pruned to eliminate duplicates Z: 21 33.134 2.162 1.017 0.671 0.950 0.600 CB 1.526 21 residues pruned to eliminate duplicates Z: 21 29.236 2.258 0.868 0.733 0.900 0.550 CB 1.397 21 residues pruned to eliminate duplicates Z: 21 29.182 2.236 0.925 0.667 0.900 0.450 CB 1.443 21 residues pruned to eliminate duplicates Z: 22 34.692 2.254 0.968 0.732 0.952 0.667 CB 1.454 22 residues pruned to eliminate duplicates Z: 23 29.358 2.226 0.860 0.692 0.909 0.545 CB 1.394 23 residues pruned to eliminate duplicates Z: 26 26.330 2.179 0.693 0.648 0.920 0.720 CB 1.351 26 residues pruned to eliminate duplicates Z: 63 36.581 2.210 0.702 0.495 0.855 0.581 CB 1.452 63 residues pruned to eliminate duplicates Z: 85 48.294 2.214 0.805 0.548 0.857 0.500 CB 1.467 85 residues pruned to eliminate duplicates Z: 45 35.142 2.251 0.768 0.512 0.864 0.545 CB 1.522 45 residues pruned to eliminate duplicates Z: 65 33.407 2.164 0.693 0.403 0.844 0.547 CB 1.497 65 residues pruned to eliminate duplicates Z: 65 37.794 2.214 0.724 0.499 0.844 0.656 CB 1.468 65 residues pruned to eliminate duplicates Z: 26 22.006 2.244 0.558 0.462 0.840 0.640 CB 1.557 26 residues pruned to eliminate duplicates Z: 30 25.775 2.196 0.619 0.453 0.897 0.655 CB 1.575 30 residues pruned to eliminate duplicates Z: 31 27.399 2.261 0.597 0.415 0.933 0.600 CB 1.622 31 residues pruned to eliminate duplicates Z: 45 32.114 2.231 0.694 0.433 0.909 0.614 CB 1.511 45 residues pruned to eliminate duplicates Z: 46 25.061 2.166 0.671 0.397 0.800 0.533 CB 1.437 46 residues pruned to eliminate duplicates Z: 85 48.481 2.217 0.765 0.564 0.881 0.702 CB 1.442 85 residues pruned to eliminate duplicates Z: 38 28.625 2.215 0.721 0.430 0.892 0.703 CB 1.489 38 residues pruned to eliminate duplicates Z: 45 31.696 2.202 0.797 0.401 0.886 0.568 CB 1.512 45 residues pruned to eliminate duplicates Z: 26 21.265 2.204 0.644 0.380 0.880 0.560 CB 1.516 26 residues pruned to eliminate duplicates Z: 53 31.164 2.248 0.634 0.396 0.865 0.519 CB 1.517 53 residues pruned to eliminate duplicates Z: 64 41.234 2.199 0.716 0.488 0.937 0.556 CB 1.488 64 residues pruned to eliminate duplicates Z: 41 27.733 2.167 0.706 0.392 0.925 0.575 CB 1.437 41 residues pruned to eliminate duplicates Z: 41 26.299 2.187 0.628 0.430 0.875 0.625 CB 1.436 41 residues pruned to eliminate duplicates Z: 36 30.506 2.248 0.617 0.413 1.000 0.686 CB 1.554 36 residues pruned to eliminate duplicates Z: 85 49.866 2.196 0.820 0.555 0.881 0.583 CB 1.465 82 residues pruned to eliminate duplicates Z: 8 6.387 1.935 0.380 0.517 0.571 0.286 CB 1.556 8 residues pruned to eliminate duplicates Z: 34 29.722 2.219 0.738 0.380 0.970 0.636 CB 1.572 34 residues pruned to eliminate duplicates Z: 31 29.968 2.260 0.710 0.400 0.967 0.633 CB 1.627 31 residues pruned to eliminate duplicates Z: 33 27.895 2.297 0.701 0.406 0.906 0.594 CB 1.538 33 residues pruned to eliminate duplicates Z: 56 39.848 2.224 0.781 0.482 0.891 0.436 CB 1.551 56 residues pruned to eliminate duplicates Z: 47 31.155 2.224 0.639 0.384 0.935 0.609 CB 1.526 47 residues pruned to eliminate duplicates Z: 44 32.082 2.191 0.775 0.443 0.884 0.605 CB 1.510 44 residues pruned to eliminate duplicates Z: 67 43.763 2.202 0.908 0.493 0.879 0.530 CB 1.468 67 residues pruned to eliminate duplicates Z: 53 32.632 2.218 0.718 0.398 0.885 0.577 CB 1.496 53 residues pruned to eliminate duplicates Z: 22 19.248 2.171 0.938 0.384 0.857 0.524 CB 1.317 22 residues pruned to eliminate duplicates Z: 19 13.167 2.066 0.501 0.315 1.000 0.500 CB 1.228 19 residues pruned to eliminate duplicates Z: 16 14.433 2.112 0.766 0.373 0.933 0.667 CB 1.226 16 residues pruned to eliminate duplicates Z: 29 24.459 2.238 0.724 0.360 0.929 0.536 CB 1.500 29 residues pruned to eliminate duplicates Z: 22 14.660 1.997 1.000 0.308 0.857 0.524 CB 1.156 22 residues pruned to eliminate duplicates Z: 19 16.102 2.156 0.875 0.320 0.833 0.556 CB 1.374 19 residues pruned to eliminate duplicates Z: 18 18.724 2.214 0.910 0.359 0.882 0.706 CB 1.417 18 residues pruned to eliminate duplicates Z: 26 20.168 2.177 0.673 0.368 0.880 0.520 CB 1.450 26 residues pruned to eliminate duplicates Z: 18 18.294 2.230 0.848 0.321 0.882 0.471 CB 1.486 18 residues pruned to eliminate duplicates Z: 36 25.155 2.162 0.702 0.378 0.914 0.514 CB 1.439 36 residues pruned to eliminate duplicates Z: 19 20.222 2.190 0.843 0.344 0.944 0.500 CB 1.481 19 residues pruned to eliminate duplicates Z: 23 19.901 2.149 0.759 0.364 0.864 0.545 CB 1.504 23 residues pruned to eliminate duplicates Z: 16 24.441 2.194 0.769 0.588 1.000 0.733 CB 1.494 16 residues pruned to eliminate duplicates Z: 29 21.876 2.218 0.634 0.396 0.893 0.500 CB 1.426 29 residues pruned to eliminate duplicates Z: 22 17.589 2.081 0.683 0.414 0.810 0.619 CB 1.482 22 residues pruned to eliminate duplicates Z: 73 42.967 2.196 0.823 0.489 0.875 0.556 CB 1.462 73 residues pruned to eliminate duplicates Z: 53 28.635 2.171 0.677 0.400 0.846 0.577 CB 1.432 53 residues pruned to eliminate duplicates Z: 28 22.399 2.243 0.746 0.385 0.852 0.593 CB 1.459 28 residues pruned to eliminate duplicates Z: 9 18.289 2.188 0.931 0.591 0.875 0.750 CB 1.603 9 residues pruned to eliminate duplicates Z: 10 8.380 1.844 0.606 0.314 0.889 0.556 CA 1.304 10 residues pruned to eliminate duplicates Z: 14 16.078 2.150 0.618 0.482 0.846 0.615 CB 1.542 14 residues pruned to eliminate duplicates Z: 11 8.681 1.975 0.634 0.326 0.800 0.500 CB 1.287 11 residues pruned to eliminate duplicates Z: 15 14.867 2.000 0.679 0.358 0.929 0.429 CA 1.485 15 residues pruned to eliminate duplicates Z: 13 15.494 2.186 0.697 0.387 0.833 0.583 CB 1.631 13 residues pruned to eliminate duplicates Z: 38 24.038 2.237 0.645 0.357 0.865 0.622 CB 1.448 38 residues pruned to eliminate duplicates Z: 6 4.964 1.519 1.285 0.352 0.800 0.200 N 0.939 6 residues pruned to eliminate duplicates Z: 26 15.588 2.139 0.401 0.300 0.880 0.360 CB 1.477 26 residues pruned to eliminate duplicates Z: 16 6.517 2.249 0.185 0.197 0.733 0.267 CB 1.235 16 residues pruned to eliminate duplicates Z: 36 26.802 2.318 0.789 0.340 0.857 0.657 CB 1.517 36 residues pruned to eliminate duplicates Z: 39 26.339 2.251 0.793 0.336 0.842 0.500 CB 1.503 39 residues pruned to eliminate duplicates Z: 8 8.371 1.789 0.690 0.460 0.857 0.286 CB 1.273 Z: 6 6.788 1.618 1.046 0.368 0.800 0.800 CA 1.320 6 residues pruned to eliminate duplicates Z: 53 29.180 2.212 0.713 0.347 0.904 0.577 CB 1.394 54 residues pruned to eliminate duplicates Z: 6 10.605 1.832 0.902 0.475 1.000 0.600 CA 1.395 6 residues pruned to eliminate duplicates Z: 17 16.504 2.356 0.768 0.319 0.812 0.688 CB 1.488 18 residues pruned to eliminate duplicates 250 residues left after pruning, divided into chains as follows: A: 8 B: 109 C: 16 D: 117 CC for partial structure against native data = 40.32 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.462, Connect. = 0.719 for dens.mod. cycle 1 = 0.300, Contrast = 0.530, Connect. = 0.748 for dens.mod. cycle 2 = 0.300, Contrast = 0.651, Connect. = 0.779 for dens.mod. cycle 3 = 0.300, Contrast = 0.667, Connect. = 0.781 for dens.mod. cycle 4 = 0.300, Contrast = 0.684, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.692, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.701, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.706, Connect. = 0.787 for dens.mod. cycle 8 = 0.300, Contrast = 0.711, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.714, Connect. = 0.789 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.98 - 3.13 - 2.72 - 2.47 - 2.29 - 2.15 - 2.04 - 1.95 - 1.87 - 1.81 0.655 0.722 0.690 0.718 0.697 0.683 0.626 0.590 0.597 0.573 0.771 0.846 0.830 0.843 0.820 0.790 0.728 0.677 0.694 0.664 N 3133 3159 3188 3081 3121 3199 3154 3126 3310 2861 Estimated mean FOM = 0.655 Pseudo-free CC = 67.96 % Best trace (cycle 4 with CC 40.32%) was saved as ./2gnr-1.8-parrot-noncs/2gnr-1.8-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 4.2 - FFTs and peak-searches 6.4 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 593.2 - Tripeptide search 5935.7 - Chain tracing 0.0 - NCS analysis 19.4 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:01:02 Total time: 6559.89 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 109.82 Used memory is bytes: 9876432