null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:49:14 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2gno-2.0-parrot-noncs/2gno-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2gno-2.0-parrot-noncs/2gno-2.0-parrot-noncs.ins Phases from ./2gno-2.0-parrot-noncs/2gno-2.0-parrot-noncs.phi Native data from ./2gno-2.0-parrot-noncs/2gno-2.0-parrot-noncs.hkl Listing output to ./2gno-2.0-parrot-noncs/2gno-2.0-parrot-noncs.lst Phases output to ./2gno-2.0-parrot-noncs/2gno-2.0-parrot-noncs.phs Poly-Ala trace output to ./2gno-2.0-parrot-noncs/2gno-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: I 4 Allowed origin shift code: 8 22236 Reflections read from file ./2gno-2.0-parrot-noncs/2gno-2.0-parrot-noncs.phi 22236 Reflections read from file ./2gno-2.0-parrot-noncs/2gno-2.0-parrot-noncs.hkl 22236 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000012h^2 +0.000012k^2 -0.000200l^2 +0.000000kl +0.000000hl +0.000000hk 56 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 256 x 256 x 27 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.668 = 0.231, Contrast = 0.098, Connect. = 0.586 for dens.mod. cycle 1 = 0.247, Contrast = 0.215, Connect. = 0.603 for dens.mod. cycle 2 = 0.276, Contrast = 0.366, Connect. = 0.695 for dens.mod. cycle 3 = 0.293, Contrast = 0.446, Connect. = 0.726 for dens.mod. cycle 4 = 0.300, Contrast = 0.492, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.525, Connect. = 0.752 for dens.mod. cycle 6 = 0.300, Contrast = 0.553, Connect. = 0.763 for dens.mod. cycle 7 = 0.300, Contrast = 0.571, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.583, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.592, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1305 peaks > 0.5 sigma used to seed fragment search Space for about 359 unique residues taking solvent into account 305 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 23.316 1.874 0.713 0.569 0.963 0.667 CB 1.358 B: 13 28.972 2.046 1.043 0.885 0.917 0.750 CB 1.575 C: 19 22.891 2.056 0.676 0.822 0.889 0.722 CB 1.332 15 residues pruned to eliminate duplicates D: 17 27.764 2.256 0.775 0.831 0.812 0.562 CB 1.603 17 residues pruned to eliminate duplicates E: 15 23.472 1.962 0.917 0.820 0.929 0.571 CB 1.360 15 residues pruned to eliminate duplicates F: 13 12.273 1.728 0.795 0.427 0.833 0.417 O 1.479 G: 19 26.033 1.917 0.809 0.905 1.000 0.833 CB 1.260 H: 17 26.948 2.048 0.733 0.942 0.938 0.750 CB 1.404 19 residues pruned to eliminate duplicates I: 27 22.116 1.884 0.847 0.522 0.923 0.615 CB 1.321 27 residues pruned to eliminate duplicates J: 19 37.734 1.965 1.258 0.933 0.944 0.556 CB 1.481 K: 18 32.420 2.036 1.064 0.905 0.941 0.765 CA 1.415 18 residues pruned to eliminate duplicates L: 16 29.444 2.257 0.599 0.858 1.000 0.933 CB 1.551 16 residues pruned to eliminate duplicates M: 18 34.031 2.258 0.816 0.830 1.000 0.647 CB 1.513 17 residues pruned to eliminate duplicates N: 17 12.542 1.940 0.519 0.478 1.000 0.750 CA 1.088 O: 14 20.897 2.085 0.755 0.836 0.846 0.769 CB 1.401 14 residues pruned to eliminate duplicates P: 18 27.463 2.133 0.748 0.806 0.941 0.588 CB 1.454 18 residues pruned to eliminate duplicates Q: 18 32.500 2.020 1.095 0.942 0.882 0.765 CB 1.465 17 residues pruned to eliminate duplicates R: 19 27.303 1.914 1.140 0.929 0.889 0.222 CB 1.237 18 residues pruned to eliminate duplicates S: 18 34.986 1.991 1.226 0.933 1.000 0.882 CA 1.336 18 residues pruned to eliminate duplicates T: 16 31.715 2.295 0.876 0.861 1.000 0.467 CB 1.398 16 residues pruned to eliminate duplicates U: 17 27.414 2.254 0.767 0.885 0.875 0.562 CB 1.419 17 residues pruned to eliminate duplicates V: 17 26.763 2.056 0.819 0.932 0.938 0.938 CB 1.332 17 residues pruned to eliminate duplicates W: 18 30.563 2.077 0.823 0.890 0.941 0.706 CB 1.497 17 residues pruned to eliminate duplicates X: 18 31.500 2.220 0.869 0.813 1.000 0.706 CB 1.402 18 residues pruned to eliminate duplicates Y: 17 31.152 2.015 0.842 0.938 1.000 0.875 CB 1.459 17 residues pruned to eliminate duplicates Z: 16 39.172 2.124 1.284 0.927 1.000 0.867 CA 1.461 17 residues pruned to eliminate duplicates Z: 19 30.916 1.955 1.075 0.883 1.000 0.667 CA 1.299 18 residues pruned to eliminate duplicates Z: 31 35.686 1.971 0.981 0.638 0.933 0.567 CA 1.571 14 residues pruned to eliminate duplicates Z: 16 30.825 2.032 1.079 0.937 1.000 0.733 CB 1.311 Z: 18 24.683 1.935 0.708 0.920 1.000 0.824 CA 1.275 18 residues pruned to eliminate duplicates Z: 15 33.243 2.023 1.440 0.925 0.929 0.929 CB 1.360 15 residues pruned to eliminate duplicates Z: 14 20.652 1.855 0.610 0.902 1.000 0.923 CA 1.368 14 residues pruned to eliminate duplicates Z: 9 13.951 1.775 0.965 0.667 0.750 0.750 O 1.616 10 residues pruned to eliminate duplicates Z: 18 32.613 2.013 1.031 0.928 1.000 0.588 CA 1.355 18 residues pruned to eliminate duplicates Z: 18 32.296 1.994 1.228 0.876 0.941 0.706 CB 1.361 19 residues pruned to eliminate duplicates Z: 7 9.135 1.765 0.623 0.779 1.000 0.833 CB 1.018 Z: 19 25.456 1.894 0.701 0.924 1.000 0.833 CA 1.307 19 residues pruned to eliminate duplicates Z: 15 19.213 1.853 0.662 0.823 1.000 0.929 CB 1.260 Z: 18 37.039 2.023 1.128 0.906 1.000 0.588 CA 1.484 18 residues pruned to eliminate duplicates Z: 17 37.578 2.032 1.245 0.917 0.938 0.500 CA 1.550 17 residues pruned to eliminate duplicates Z: 14 15.459 1.799 0.534 0.896 0.923 0.846 CA 1.206 14 residues pruned to eliminate duplicates Z: 16 33.146 2.039 1.188 0.941 1.000 0.933 CB 1.332 16 residues pruned to eliminate duplicates Z: 13 24.014 1.941 0.763 0.929 1.000 0.833 CA 1.418 13 residues pruned to eliminate duplicates Z: 19 22.123 1.969 0.547 0.929 0.833 0.778 CB 1.438 19 residues pruned to eliminate duplicates Z: 16 29.268 1.935 0.992 0.920 1.000 0.867 CB 1.381 16 residues pruned to eliminate duplicates Z: 9 12.312 1.932 0.865 0.284 0.875 0.375 CA 1.760 9 residues pruned to eliminate duplicates Z: 19 27.286 1.952 1.024 0.925 0.944 0.611 CB 1.210 17 residues pruned to eliminate duplicates Z: 14 19.511 1.841 0.826 0.935 0.846 0.769 CA 1.326 14 residues pruned to eliminate duplicates Z: 15 38.599 2.384 0.991 0.880 0.929 0.786 CB 1.696 18 residues pruned to eliminate duplicates Z: 14 18.007 1.790 0.589 0.858 1.000 0.615 CA 1.292 14 residues pruned to eliminate duplicates Z: 18 32.747 1.950 0.995 0.934 1.000 0.882 CB 1.424 16 residues pruned to eliminate duplicates Z: 14 23.833 1.833 0.748 0.867 1.000 0.615 CA 1.510 14 residues pruned to eliminate duplicates Z: 14 27.013 1.841 1.055 0.858 1.000 0.692 CA 1.459 15 residues pruned to eliminate duplicates Z: 9 13.274 1.843 1.225 0.562 0.750 0.625 CA 1.437 9 residues pruned to eliminate duplicates Z: 17 33.202 2.251 0.815 0.852 1.000 0.750 CB 1.503 17 residues pruned to eliminate duplicates Z: 17 20.203 1.705 0.978 0.820 0.938 0.875 CB 1.210 17 residues pruned to eliminate duplicates Z: 6 3.025 1.578 0.051 0.853 1.000 0.800 CB 0.603 Z: 51 40.943 1.994 0.827 0.798 0.920 0.840 CB 1.330 50 residues pruned to eliminate duplicates Z: 14 21.568 1.826 0.890 0.918 0.923 0.692 CA 1.325 14 residues pruned to eliminate duplicates Z: 14 23.992 1.816 0.923 0.877 1.000 0.538 CA 1.384 14 residues pruned to eliminate duplicates Z: 6 4.148 1.501 0.583 0.257 0.800 0.400 C 1.290 6 residues pruned to eliminate duplicates Z: 13 15.092 1.683 0.859 0.895 0.917 0.833 CB 1.089 Z: 15 35.341 2.030 1.278 0.934 1.000 1.000 CB 1.424 15 residues pruned to eliminate duplicates Z: 18 37.163 2.023 1.150 0.932 1.000 0.706 CA 1.447 18 residues pruned to eliminate duplicates Z: 10 11.546 1.692 0.474 0.831 1.000 0.667 CB 1.159 Z: 11 14.139 1.629 1.006 0.513 0.900 0.600 O 1.502 9 residues pruned to eliminate duplicates Z: 12 16.811 1.711 0.618 0.915 1.000 0.455 CA 1.294 Z: 17 34.734 2.042 1.088 0.872 1.000 0.812 CA 1.484 17 residues pruned to eliminate duplicates Z: 23 19.517 1.776 0.575 0.679 0.955 0.636 CB 1.322 22 residues pruned to eliminate duplicates Z: 13 13.355 1.780 0.659 0.869 1.000 0.833 CB 0.954 11 residues pruned to eliminate duplicates Z: 19 31.851 1.923 1.125 0.888 1.000 0.667 CA 1.323 19 residues pruned to eliminate duplicates Z: 16 34.039 2.038 1.132 0.926 1.000 1.000 CB 1.418 16 residues pruned to eliminate duplicates Z: 15 27.611 1.971 1.125 0.922 1.000 0.857 CB 1.239 15 residues pruned to eliminate duplicates Z: 17 25.382 1.968 0.786 0.914 1.000 0.688 CB 1.277 17 residues pruned to eliminate duplicates Z: 17 32.281 2.011 1.236 0.924 1.000 0.938 CB 1.260 19 residues pruned to eliminate duplicates Z: 17 18.532 1.888 0.661 0.920 0.875 0.812 CB 1.189 17 residues pruned to eliminate duplicates Z: 11 14.963 1.849 0.615 0.930 1.000 0.900 CB 1.108 11 residues pruned to eliminate duplicates Z: 9 12.563 1.713 0.743 0.860 1.000 0.625 CB 1.094 9 residues pruned to eliminate duplicates Z: 15 11.441 1.686 0.583 0.838 0.929 0.643 CB 0.922 15 residues pruned to eliminate duplicates Z: 13 10.122 1.588 0.691 0.889 1.000 0.333 CB 0.784 Z: 16 27.127 1.896 1.483 0.915 0.800 0.600 CB 1.314 16 residues pruned to eliminate duplicates Z: 8 11.377 1.708 1.147 0.546 0.857 0.571 N 1.308 Z: 14 14.133 1.715 0.489 0.859 0.923 0.923 CB 1.224 13 residues pruned to eliminate duplicates Z: 12 12.000 1.676 0.301 0.868 1.000 0.818 CA 1.214 12 residues pruned to eliminate duplicates Z: 17 13.886 1.813 0.552 0.682 0.875 0.562 CB 1.193 17 residues pruned to eliminate duplicates Z: 16 10.599 1.915 0.696 0.385 1.000 0.467 CA 0.952 16 residues pruned to eliminate duplicates Z: 13 13.821 1.695 0.648 0.900 1.000 1.000 CB 1.020 13 residues pruned to eliminate duplicates Z: 15 24.500 1.803 1.057 0.886 0.929 0.643 CA 1.372 15 residues pruned to eliminate duplicates Z: 7 8.932 1.656 0.652 0.672 0.833 0.500 CB 1.365 Z: 12 14.339 1.767 0.563 0.909 1.000 0.727 CB 1.111 14 residues pruned to eliminate duplicates Z: 11 10.785 1.625 0.370 0.879 1.000 0.800 CB 1.111 10 residues pruned to eliminate duplicates Z: 28 16.846 1.898 0.671 0.511 0.926 0.519 CB 1.092 25 residues pruned to eliminate duplicates Z: 12 15.339 1.700 0.580 0.898 1.000 0.818 CA 1.231 12 residues pruned to eliminate duplicates Z: 18 26.688 1.973 1.013 0.948 1.000 0.706 CB 1.126 18 residues pruned to eliminate duplicates Z: 11 10.910 1.722 0.666 0.837 1.000 0.800 CB 0.900 11 residues pruned to eliminate duplicates Z: 12 15.663 1.797 0.698 0.920 0.909 0.909 CB 1.199 12 residues pruned to eliminate duplicates Z: 14 11.923 1.633 0.491 0.795 0.923 0.385 CB 1.136 14 residues pruned to eliminate duplicates Z: 45 28.099 1.861 0.700 0.598 0.932 0.500 CB 1.308 45 residues pruned to eliminate duplicates Z: 14 18.867 1.788 0.863 0.845 0.846 0.462 CA 1.381 14 residues pruned to eliminate duplicates Z: 14 9.672 1.713 0.320 0.825 0.923 0.769 CB 0.970 14 residues pruned to eliminate duplicates Z: 18 34.715 2.003 1.009 0.916 1.000 0.706 CA 1.477 18 residues pruned to eliminate duplicates Z: 14 13.075 1.646 0.718 0.782 0.923 0.538 CB 1.084 14 residues pruned to eliminate duplicates Z: 18 21.726 1.974 0.295 0.925 1.000 0.824 CB 1.446 18 residues pruned to eliminate duplicates Z: 7 4.499 1.437 0.223 0.810 0.833 0.667 CA 0.957 Z: 9 10.550 1.682 0.396 0.869 0.875 0.625 CA 1.326 9 residues pruned to eliminate duplicates Z: 12 13.287 1.586 0.721 0.854 1.000 0.636 CB 1.084 13 residues pruned to eliminate duplicates Z: 13 15.172 1.646 0.906 0.928 0.833 0.583 CB 1.174 13 residues pruned to eliminate duplicates Z: 10 2.244 1.707 0.420 0.177 0.444 0.333 CB 1.026 Z: 14 13.680 1.682 0.602 0.867 0.923 0.923 CB 1.116 14 residues pruned to eliminate duplicates Z: 11 9.158 1.693 0.176 0.820 1.000 0.700 CB 1.102 11 residues pruned to eliminate duplicates Z: 18 34.381 1.937 1.037 0.924 1.000 0.941 CA 1.484 18 residues pruned to eliminate duplicates Z: 12 19.257 1.796 0.901 0.911 1.000 0.727 CB 1.205 12 residues pruned to eliminate duplicates Z: 14 17.819 1.848 0.641 0.837 0.923 0.538 CB 1.320 14 residues pruned to eliminate duplicates Z: 15 19.754 1.826 0.673 0.826 1.000 0.786 CB 1.303 15 residues pruned to eliminate duplicates Z: 13 11.952 1.636 0.705 0.939 1.000 0.917 CB 0.860 12 residues pruned to eliminate duplicates Z: 18 24.210 1.961 0.558 0.897 0.941 0.706 CB 1.462 18 residues pruned to eliminate duplicates Z: 9 8.292 1.628 0.651 0.885 0.875 0.750 CB 0.900 9 residues pruned to eliminate duplicates Z: 17 28.387 2.046 0.688 0.950 1.000 0.875 CB 1.416 17 residues pruned to eliminate duplicates Z: 18 28.130 1.964 0.927 0.916 1.000 0.765 CB 1.273 17 residues pruned to eliminate duplicates Z: 7 6.843 1.737 0.357 0.788 0.833 0.667 CB 1.104 7 residues pruned to eliminate duplicates Z: 12 16.136 1.759 0.875 0.897 0.909 0.818 CB 1.161 11 residues pruned to eliminate duplicates Z: 16 24.614 1.718 0.960 0.891 1.000 0.867 CA 1.357 16 residues pruned to eliminate duplicates Z: 26 16.958 1.734 0.636 0.639 0.880 0.480 CB 1.193 26 residues pruned to eliminate duplicates Z: 16 27.132 1.889 1.045 0.918 1.000 0.667 CB 1.279 16 residues pruned to eliminate duplicates Z: 17 26.915 2.131 0.525 0.869 1.000 0.875 CB 1.512 17 residues pruned to eliminate duplicates Z: 11 12.950 1.606 1.181 0.854 1.000 0.500 CB 0.864 11 residues pruned to eliminate duplicates Z: 17 28.087 1.995 0.933 0.904 0.938 0.875 CB 1.383 17 residues pruned to eliminate duplicates Z: 23 19.280 1.765 0.732 0.692 0.909 0.591 CB 1.240 23 residues pruned to eliminate duplicates Z: 12 14.272 1.769 0.495 0.922 1.000 1.000 CB 1.144 12 residues pruned to eliminate duplicates Z: 8 8.124 1.498 0.827 0.886 1.000 0.429 CB 0.810 Z: 11 13.452 1.726 0.436 0.907 1.000 0.800 CB 1.220 11 residues pruned to eliminate duplicates Z: 12 13.003 1.649 0.763 0.842 1.000 0.727 CB 1.004 12 residues pruned to eliminate duplicates Z: 10 4.347 1.479 0.054 0.354 0.889 0.333 O 1.225 5 residues pruned to eliminate duplicates Z: 18 32.363 1.971 1.228 0.923 0.941 0.471 CA 1.335 18 residues pruned to eliminate duplicates Z: 6 2.702 1.040 0.576 0.601 0.800 0.400 CA 0.837 Z: 17 31.163 2.275 0.651 0.881 1.000 0.750 CB 1.501 27 residues pruned to eliminate duplicates Z: 14 19.642 1.869 0.799 0.861 0.923 0.462 CB 1.290 14 residues pruned to eliminate duplicates Z: 9 4.301 1.521 0.390 0.274 0.750 0.250 CA 1.238 10 residues pruned to eliminate duplicates Z: 14 13.892 1.887 0.779 0.356 0.923 0.615 N 1.453 14 residues pruned to eliminate duplicates Z: 7 6.452 1.412 0.376 0.798 1.000 0.667 CB 1.044 7 residues pruned to eliminate duplicates Z: 14 7.924 1.540 0.469 0.775 0.923 0.846 CB 0.825 14 residues pruned to eliminate duplicates Z: 9 5.082 1.508 0.191 0.611 0.875 0.750 CB 1.029 10 residues pruned to eliminate duplicates Z: 12 9.820 1.612 0.322 0.867 1.000 0.818 CA 1.016 12 residues pruned to eliminate duplicates Z: 6 3.155 1.567 0.519 0.816 1.000 0.800 CB 0.451 6 residues pruned to eliminate duplicates Z: 16 31.434 2.280 0.627 0.896 1.000 0.733 CB 1.567 16 residues pruned to eliminate duplicates Z: 13 12.277 1.654 0.327 0.854 1.000 0.833 CB 1.193 13 residues pruned to eliminate duplicates Z: 16 30.234 2.042 0.884 0.946 1.000 1.000 CB 1.403 17 residues pruned to eliminate duplicates Z: 16 23.905 1.941 0.836 0.886 0.933 0.867 CB 1.340 15 residues pruned to eliminate duplicates Z: 9 8.558 1.646 0.721 0.841 1.000 0.500 CB 0.797 5 residues pruned to eliminate duplicates Z: 11 12.020 1.773 0.594 0.834 1.000 0.600 CB 1.009 11 residues pruned to eliminate duplicates Z: 12 12.609 1.751 0.460 0.855 1.000 0.909 CB 1.098 12 residues pruned to eliminate duplicates Z: 8 7.845 1.585 0.568 0.723 0.857 0.571 CB 1.139 8 residues pruned to eliminate duplicates Z: 18 42.262 2.036 1.441 0.935 0.941 0.765 CA 1.527 19 residues pruned to eliminate duplicates Z: 10 10.910 1.691 0.345 0.801 0.889 0.778 CA 1.383 10 residues pruned to eliminate duplicates Z: 13 5.239 1.458 0.096 0.610 1.000 0.750 CB 0.852 Z: 13 16.778 1.753 0.631 0.890 1.000 0.833 CB 1.219 13 residues pruned to eliminate duplicates Z: 12 10.037 1.510 0.504 0.903 1.000 0.818 CB 0.950 12 residues pruned to eliminate duplicates Z: 12 8.571 1.731 0.324 0.790 1.000 0.727 CB 0.874 12 residues pruned to eliminate duplicates Z: 18 23.182 1.982 0.987 0.663 0.882 0.353 CB 1.392 18 residues pruned to eliminate duplicates Z: 14 25.692 1.864 1.000 0.882 1.000 0.769 CA 1.383 14 residues pruned to eliminate duplicates Z: 16 12.486 1.676 0.442 0.772 0.933 0.867 CB 1.124 13 residues pruned to eliminate duplicates Z: 7 3.392 1.527 0.199 0.323 0.833 0.667 CA 1.103 Z: 10 7.777 1.581 0.650 0.426 0.778 0.444 CA 1.380 10 residues pruned to eliminate duplicates Z: 10 5.627 1.666 0.168 0.918 1.000 1.000 CB 0.680 10 residues pruned to eliminate duplicates Z: 29 16.052 1.735 0.545 0.568 0.857 0.571 CB 1.237 28 residues pruned to eliminate duplicates Z: 14 9.968 1.726 0.625 0.860 0.923 0.692 CB 0.785 14 residues pruned to eliminate duplicates Z: 15 18.071 1.917 0.688 0.670 0.929 0.714 CB 1.373 15 residues pruned to eliminate duplicates Z: 9 12.324 1.763 0.826 0.888 1.000 0.375 CB 0.975 9 residues pruned to eliminate duplicates Z: 7 2.148 1.268 0.514 0.248 0.667 0.333 CB 0.916 Z: 28 20.258 1.867 0.575 0.467 0.926 0.556 CB 1.480 28 residues pruned to eliminate duplicates Z: 15 9.440 1.883 0.280 0.398 0.786 0.286 CB 1.482 15 residues pruned to eliminate duplicates Z: 7 6.683 1.554 0.393 0.800 0.833 0.667 CB 1.163 7 residues pruned to eliminate duplicates Z: 13 8.551 1.592 0.900 0.399 0.917 0.500 CB 0.990 13 residues pruned to eliminate duplicates Z: 18 35.125 2.013 1.229 0.940 1.000 0.882 CA 1.318 18 residues pruned to eliminate duplicates Z: 28 36.440 2.057 0.829 0.788 1.000 0.556 CB 1.447 28 residues pruned to eliminate duplicates Z: 12 9.883 1.491 0.541 0.905 1.000 0.818 CA 0.922 12 residues pruned to eliminate duplicates Z: 11 10.599 1.587 0.800 0.858 0.900 0.800 CB 0.960 10 residues pruned to eliminate duplicates Z: 14 20.149 1.847 0.974 0.877 0.923 0.769 CB 1.206 14 residues pruned to eliminate duplicates Z: 13 10.125 1.563 0.696 0.512 0.917 0.833 CB 1.189 13 residues pruned to eliminate duplicates Z: 13 6.657 1.443 0.385 0.808 0.917 0.667 CB 0.802 13 residues pruned to eliminate duplicates Z: 15 9.438 1.729 0.850 0.627 0.857 0.286 CB 0.816 15 residues pruned to eliminate duplicates Z: 17 26.181 1.817 0.908 0.905 1.000 0.875 CB 1.343 17 residues pruned to eliminate duplicates Z: 8 8.408 1.761 0.474 0.817 0.857 0.714 CB 1.084 8 residues pruned to eliminate duplicates Z: 11 9.093 1.902 0.535 0.705 0.900 0.700 CB 0.908 11 residues pruned to eliminate duplicates Z: 19 12.105 1.569 0.640 0.602 0.889 0.722 CB 1.132 25 residues pruned to eliminate duplicates Z: 6 3.484 1.811 -0.099 0.597 1.000 0.800 CB 0.870 Z: 7 8.506 1.526 1.272 0.634 0.833 0.500 CB 1.060 7 residues pruned to eliminate duplicates 263 residues left after pruning, divided into chains as follows: A: 16 B: 9 C: 25 D: 54 E: 47 F: 11 G: 35 H: 11 I: 30 J: 25 CC for partial structure against native data = 39.36 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.428, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.488, Connect. = 0.747 for dens.mod. cycle 2 = 0.300, Contrast = 0.583, Connect. = 0.780 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.781 for dens.mod. cycle 4 = 0.300, Contrast = 0.600, Connect. = 0.784 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.610, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.613, Connect. = 0.787 for dens.mod. cycle 8 = 0.300, Contrast = 0.616, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.617, Connect. = 0.788 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1345 peaks > 0.5 sigma used to seed fragment search Space for about 359 unique residues taking solvent into account 301 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 42 30.743 2.018 0.698 0.593 0.829 0.707 CB 1.545 B: 15 28.436 2.150 1.058 0.840 0.786 0.571 CB 1.631 C: 19 29.526 2.065 0.605 0.932 1.000 0.944 CB 1.466 D: 17 39.049 2.462 0.847 0.798 0.938 0.562 CB 1.764 15 residues pruned to eliminate duplicates E: 19 30.265 2.133 0.823 0.904 0.944 0.722 CB 1.383 20 residues pruned to eliminate duplicates F: 18 38.356 2.431 0.712 0.823 0.941 0.588 CB 1.795 17 residues pruned to eliminate duplicates G: 9 22.748 2.067 1.056 0.717 0.875 0.750 CB 1.777 H: 18 41.878 2.393 0.960 0.802 0.941 0.529 CB 1.767 18 residues pruned to eliminate duplicates I: 44 32.885 2.000 0.691 0.615 0.884 0.698 CB 1.505 42 residues pruned to eliminate duplicates J: 88 44.735 2.086 0.560 0.569 0.920 0.621 CB 1.499 62 residues pruned to eliminate duplicates K: 18 44.745 2.393 0.954 0.827 1.000 0.588 CB 1.749 27 residues pruned to eliminate duplicates L: 17 39.412 2.265 1.024 0.913 1.000 0.688 CA 1.521 M: 17 33.288 2.139 0.876 0.886 0.938 0.562 CB 1.596 16 residues pruned to eliminate duplicates N: 17 35.832 2.269 0.817 0.927 1.000 0.812 CA 1.523 17 residues pruned to eliminate duplicates O: 18 39.953 2.390 0.966 0.785 0.882 0.471 CB 1.818 18 residues pruned to eliminate duplicates P: 17 29.674 2.251 0.587 0.913 0.938 0.812 CB 1.567 17 residues pruned to eliminate duplicates Q: 16 36.969 2.435 0.594 0.885 0.933 0.867 CB 1.902 16 residues pruned to eliminate duplicates R: 17 37.515 2.256 0.970 0.950 1.000 0.938 CA 1.456 17 residues pruned to eliminate duplicates S: 18 42.437 2.187 1.218 0.938 1.000 0.706 CA 1.476 17 residues pruned to eliminate duplicates T: 19 29.741 2.326 0.534 0.769 0.944 0.556 CB 1.640 19 residues pruned to eliminate duplicates U: 35 30.845 2.240 0.475 0.593 0.941 0.647 CA 1.557 35 residues pruned to eliminate duplicates V: 18 33.716 2.391 0.493 0.827 0.941 0.706 CB 1.834 18 residues pruned to eliminate duplicates W: 18 41.960 2.195 1.135 0.925 1.000 0.706 CA 1.524 18 residues pruned to eliminate duplicates X: 17 44.667 2.225 1.264 0.924 0.938 0.375 CA 1.660 17 residues pruned to eliminate duplicates Y: 14 23.120 2.080 0.382 0.878 1.000 0.846 CA 1.618 14 residues pruned to eliminate duplicates Z: 19 27.727 2.092 0.637 0.896 0.889 0.722 CB 1.537 Z: 18 32.038 2.142 0.645 0.941 1.000 0.706 CB 1.531 18 residues pruned to eliminate duplicates Z: 18 35.577 2.107 1.075 0.948 0.941 0.647 CB 1.448 19 residues pruned to eliminate duplicates Z: 19 29.775 2.113 0.829 0.883 0.889 0.833 CB 1.478 19 residues pruned to eliminate duplicates Z: 16 10.668 1.854 0.458 0.337 0.867 0.467 CB 1.405 16 residues pruned to eliminate duplicates Z: 15 23.335 2.029 0.727 0.817 0.857 0.714 CA 1.577 15 residues pruned to eliminate duplicates Z: 18 38.901 2.186 1.171 0.892 0.941 0.529 CA 1.517 18 residues pruned to eliminate duplicates Z: 18 40.480 2.408 0.884 0.819 0.941 0.588 CB 1.743 18 residues pruned to eliminate duplicates Z: 16 25.003 1.975 0.706 0.833 0.933 0.600 CA 1.539 16 residues pruned to eliminate duplicates Z: 18 38.800 2.415 0.956 0.786 0.824 0.706 CA 1.881 18 residues pruned to eliminate duplicates Z: 9 14.711 1.971 0.904 0.628 0.750 0.625 N 1.638 9 residues pruned to eliminate duplicates Z: 17 39.132 2.406 0.899 0.799 0.938 0.562 CB 1.758 17 residues pruned to eliminate duplicates Z: 19 29.282 2.076 0.684 0.908 0.944 0.889 CB 1.484 19 residues pruned to eliminate duplicates Z: 6 5.059 1.789 0.662 0.564 0.800 0.600 CB 0.894 Z: 17 45.210 2.250 1.219 0.931 1.000 0.500 CA 1.582 17 residues pruned to eliminate duplicates Z: 19 37.644 2.347 0.787 0.784 1.000 0.611 CB 1.648 19 residues pruned to eliminate duplicates Z: 17 42.351 2.270 1.101 0.932 1.000 0.500 CA 1.550 17 residues pruned to eliminate duplicates Z: 19 26.938 2.147 0.589 0.893 0.944 0.556 CB 1.415 19 residues pruned to eliminate duplicates Z: 9 16.160 2.001 1.023 0.589 0.750 0.625 CA 1.728 9 residues pruned to eliminate duplicates Z: 19 28.835 2.081 0.758 0.903 0.889 0.667 CB 1.489 19 residues pruned to eliminate duplicates Z: 16 45.606 2.327 1.299 0.937 0.933 0.400 CA 1.642 17 residues pruned to eliminate duplicates Z: 16 19.100 1.867 0.567 0.843 0.933 0.733 CB 1.345 Z: 18 33.299 2.106 0.821 0.918 0.941 0.824 CB 1.578 19 residues pruned to eliminate duplicates Z: 18 36.007 2.165 0.972 0.909 1.000 0.824 CA 1.452 18 residues pruned to eliminate duplicates Z: 18 39.155 2.403 0.701 0.827 1.000 0.588 CB 1.750 18 residues pruned to eliminate duplicates Z: 12 18.128 1.808 0.848 0.911 1.000 0.727 CB 1.159 Z: 18 37.138 2.122 0.975 0.947 0.941 0.882 CB 1.579 18 residues pruned to eliminate duplicates Z: 59 34.114 2.042 0.542 0.556 0.914 0.603 CB 1.474 59 residues pruned to eliminate duplicates Z: 16 27.963 1.903 0.920 0.854 0.933 0.600 CB 1.564 16 residues pruned to eliminate duplicates Z: 11 17.781 1.909 0.784 0.908 0.900 0.800 CB 1.302 10 residues pruned to eliminate duplicates Z: 8 28.770 2.199 1.346 0.757 1.000 0.714 CB 1.676 8 residues pruned to eliminate duplicates Z: 18 44.287 2.408 0.943 0.798 1.000 0.529 CB 1.769 18 residues pruned to eliminate duplicates Z: 24 23.051 2.071 0.623 0.514 0.913 0.609 CB 1.545 24 residues pruned to eliminate duplicates Z: 10 9.875 1.633 1.125 0.443 0.889 0.667 CB 1.131 Z: 20 32.465 2.053 0.883 0.897 1.000 0.789 CB 1.380 20 residues pruned to eliminate duplicates Z: 17 29.631 2.173 0.729 0.930 1.000 0.750 CA 1.378 17 residues pruned to eliminate duplicates Z: 19 35.076 2.287 0.864 0.771 0.889 0.611 CB 1.717 19 residues pruned to eliminate duplicates Z: 15 13.882 1.858 0.473 0.858 0.857 0.500 CB 1.164 15 residues pruned to eliminate duplicates Z: 18 39.419 2.177 1.111 0.921 1.000 0.647 CA 1.464 18 residues pruned to eliminate duplicates Z: 46 34.670 2.054 0.649 0.636 0.911 0.733 CB 1.474 46 residues pruned to eliminate duplicates Z: 15 18.582 1.955 0.401 0.829 0.929 0.714 CB 1.469 15 residues pruned to eliminate duplicates Z: 19 32.045 2.105 0.945 0.884 0.889 0.611 CB 1.500 19 residues pruned to eliminate duplicates Z: 14 25.778 2.060 0.715 0.874 0.923 0.538 CA 1.596 14 residues pruned to eliminate duplicates Z: 13 12.719 1.711 0.287 0.908 1.000 0.750 CB 1.184 13 residues pruned to eliminate duplicates Z: 15 20.347 1.926 0.563 0.831 1.000 0.500 CA 1.358 15 residues pruned to eliminate duplicates Z: 14 19.737 1.852 0.477 0.871 1.000 0.923 CA 1.459 Z: 18 32.583 2.301 0.789 0.831 0.882 0.765 CB 1.635 18 residues pruned to eliminate duplicates Z: 14 20.053 1.845 0.604 0.863 1.000 0.923 CA 1.379 14 residues pruned to eliminate duplicates Z: 39 32.416 2.055 0.582 0.762 0.895 0.658 CB 1.432 36 residues pruned to eliminate duplicates Z: 14 23.713 1.916 0.680 0.911 1.000 0.846 CA 1.448 15 residues pruned to eliminate duplicates Z: 14 22.885 2.072 0.690 0.854 0.846 0.846 CA 1.582 14 residues pruned to eliminate duplicates Z: 18 32.644 2.140 0.826 0.909 0.941 0.824 CB 1.527 18 residues pruned to eliminate duplicates Z: 14 12.165 1.730 0.226 0.929 1.000 0.846 CB 1.113 Z: 20 30.779 2.014 0.938 0.890 0.895 0.737 CB 1.455 20 residues pruned to eliminate duplicates Z: 10 15.665 1.861 0.679 0.906 0.889 0.778 CB 1.337 10 residues pruned to eliminate duplicates Z: 32 22.985 1.964 0.564 0.545 0.903 0.581 CB 1.425 32 residues pruned to eliminate duplicates Z: 18 33.568 2.322 0.701 0.837 0.941 0.588 CB 1.638 18 residues pruned to eliminate duplicates Z: 14 14.623 1.824 0.458 0.809 0.846 0.692 CA 1.376 14 residues pruned to eliminate duplicates Z: 17 46.032 2.257 1.272 0.922 1.000 0.375 CA 1.578 17 residues pruned to eliminate duplicates Z: 14 15.244 1.751 0.486 0.907 1.000 0.769 CB 1.155 14 residues pruned to eliminate duplicates Z: 14 17.771 1.911 0.328 0.903 1.000 0.846 CA 1.385 14 residues pruned to eliminate duplicates Z: 17 33.763 2.397 0.548 0.827 0.938 0.625 CA 1.829 17 residues pruned to eliminate duplicates Z: 13 17.539 1.907 0.340 0.899 1.000 0.833 CA 1.417 13 residues pruned to eliminate duplicates Z: 19 32.086 2.086 0.897 0.872 0.944 0.500 CB 1.475 19 residues pruned to eliminate duplicates Z: 19 32.299 2.105 0.984 0.896 0.889 0.722 CB 1.469 19 residues pruned to eliminate duplicates Z: 14 31.364 2.075 0.847 0.903 1.000 0.615 CA 1.617 14 residues pruned to eliminate duplicates Z: 18 32.721 2.121 0.760 0.921 0.941 0.824 CB 1.589 18 residues pruned to eliminate duplicates Z: 18 38.205 2.216 1.034 0.931 0.941 0.529 CB 1.526 18 residues pruned to eliminate duplicates Z: 14 29.149 2.102 0.839 0.896 0.923 0.846 CA 1.622 14 residues pruned to eliminate duplicates Z: 57 34.835 2.029 0.638 0.522 0.929 0.554 CB 1.476 57 residues pruned to eliminate duplicates Z: 14 20.179 1.836 0.622 0.858 1.000 0.846 CA 1.384 14 residues pruned to eliminate duplicates Z: 21 26.197 2.303 0.383 0.662 0.950 0.700 CA 1.665 21 residues pruned to eliminate duplicates Z: 15 22.858 1.953 0.622 0.859 1.000 0.857 CB 1.419 15 residues pruned to eliminate duplicates Z: 18 29.836 2.167 0.756 0.923 0.882 0.235 CB 1.515 18 residues pruned to eliminate duplicates Z: 16 18.669 1.866 0.500 0.818 1.000 0.733 CA 1.306 16 residues pruned to eliminate duplicates Z: 11 14.108 1.873 0.498 0.867 0.800 0.600 CB 1.454 11 residues pruned to eliminate duplicates Z: 18 38.414 2.141 1.042 0.935 0.941 0.882 CB 1.577 17 residues pruned to eliminate duplicates Z: 19 29.340 2.112 0.561 0.904 0.944 0.778 CB 1.582 19 residues pruned to eliminate duplicates Z: 15 18.924 2.024 0.290 0.860 1.000 0.857 CA 1.425 15 residues pruned to eliminate duplicates Z: 15 20.741 1.957 0.765 0.803 0.929 0.643 CB 1.327 15 residues pruned to eliminate duplicates Z: 11 15.974 1.818 0.489 0.847 1.000 0.800 CA 1.386 Z: 14 15.943 1.896 0.448 0.831 0.923 0.769 CB 1.311 14 residues pruned to eliminate duplicates Z: 23 21.706 1.864 0.547 0.668 1.000 0.682 CA 1.374 23 residues pruned to eliminate duplicates Z: 14 17.839 1.811 0.620 0.884 0.923 0.846 CB 1.320 14 residues pruned to eliminate duplicates Z: 6 6.154 1.882 0.460 0.289 1.000 0.400 CB 1.269 Z: 15 9.671 1.701 0.322 0.713 0.929 0.500 CB 1.021 13 residues pruned to eliminate duplicates Z: 13 19.586 2.087 0.228 0.928 1.000 0.833 CA 1.545 13 residues pruned to eliminate duplicates Z: 16 26.166 2.138 0.909 0.924 0.800 0.200 CB 1.452 16 residues pruned to eliminate duplicates Z: 8 12.788 1.901 0.784 0.716 1.000 0.714 CB 1.172 Z: 12 11.026 1.627 0.699 0.821 0.909 0.818 CB 1.002 Z: 16 19.320 1.854 0.412 0.877 1.000 0.933 CA 1.384 16 residues pruned to eliminate duplicates Z: 15 24.655 1.987 0.767 0.816 1.000 0.786 CA 1.427 15 residues pruned to eliminate duplicates Z: 18 28.840 2.112 0.710 0.907 0.941 0.765 CB 1.463 18 residues pruned to eliminate duplicates Z: 13 18.817 1.833 0.563 0.876 1.000 0.833 CB 1.378 13 residues pruned to eliminate duplicates Z: 16 19.169 1.852 0.665 0.790 0.867 0.400 CB 1.436 16 residues pruned to eliminate duplicates Z: 19 31.968 2.086 0.795 0.941 0.944 0.778 CB 1.479 19 residues pruned to eliminate duplicates Z: 14 18.108 1.750 0.663 0.834 1.000 0.538 CB 1.294 14 residues pruned to eliminate duplicates Z: 8 9.088 1.615 0.586 0.821 1.000 0.857 CB 1.015 Z: 14 15.172 1.809 0.571 0.845 1.000 0.769 CB 1.101 15 residues pruned to eliminate duplicates Z: 8 6.749 1.551 0.420 0.854 1.000 1.000 CB 0.855 8 residues pruned to eliminate duplicates Z: 8 9.635 1.722 0.671 0.542 0.857 0.857 N 1.417 8 residues pruned to eliminate duplicates Z: 14 15.835 2.011 0.324 0.820 0.846 0.615 CA 1.476 14 residues pruned to eliminate duplicates Z: 19 28.687 2.097 0.680 0.911 1.000 0.667 CB 1.361 18 residues pruned to eliminate duplicates Z: 18 39.157 2.181 1.114 0.928 1.000 0.882 CA 1.443 18 residues pruned to eliminate duplicates Z: 12 14.031 1.821 0.869 0.532 0.818 0.545 CA 1.473 12 residues pruned to eliminate duplicates Z: 10 13.278 1.703 0.501 0.919 1.000 0.889 CB 1.221 10 residues pruned to eliminate duplicates Z: 15 27.835 2.018 0.837 0.893 0.929 0.643 CA 1.552 15 residues pruned to eliminate duplicates Z: 19 20.741 1.981 0.385 0.876 0.944 0.778 CB 1.371 19 residues pruned to eliminate duplicates Z: 7 4.997 1.663 0.336 0.829 0.833 0.500 CB 0.829 7 residues pruned to eliminate duplicates Z: 12 13.565 1.752 0.443 0.899 1.000 0.545 CB 1.157 12 residues pruned to eliminate duplicates Z: 18 24.050 2.218 0.197 0.907 1.000 0.765 CA 1.561 18 residues pruned to eliminate duplicates Z: 10 23.266 2.039 0.905 0.922 1.000 0.667 CB 1.404 10 residues pruned to eliminate duplicates Z: 14 28.230 2.045 0.934 0.851 0.923 0.615 CA 1.588 14 residues pruned to eliminate duplicates Z: 13 15.245 1.850 0.808 0.833 1.000 0.583 CB 0.987 13 residues pruned to eliminate duplicates Z: 9 10.957 2.007 0.439 0.477 0.875 0.500 CB 1.569 9 residues pruned to eliminate duplicates Z: 17 33.440 2.122 0.737 0.915 1.000 0.875 CB 1.604 17 residues pruned to eliminate duplicates Z: 12 14.522 1.765 0.732 0.914 0.909 0.636 CB 1.114 12 residues pruned to eliminate duplicates Z: 14 13.190 1.709 0.325 0.885 0.923 0.769 CB 1.264 14 residues pruned to eliminate duplicates Z: 8 19.711 2.115 0.696 0.678 1.000 0.714 CA 1.763 8 residues pruned to eliminate duplicates Z: 6 5.602 1.555 0.765 0.752 0.800 0.800 CB 0.912 6 residues pruned to eliminate duplicates Z: 12 12.270 1.779 0.216 0.829 1.000 0.636 CA 1.287 11 residues pruned to eliminate duplicates Z: 10 7.590 1.652 0.325 0.790 0.889 0.556 CB 1.008 10 residues pruned to eliminate duplicates Z: 15 24.571 1.989 0.676 0.851 1.000 0.571 CB 1.458 15 residues pruned to eliminate duplicates 6 1.762 1.406 0.237 0.290 0.600 0.600 CB 0.955 ? Z: 12 13.136 1.792 0.357 0.711 1.000 0.545 CB 1.345 12 residues pruned to eliminate duplicates Z: 13 21.409 1.914 0.581 0.881 1.000 0.833 CB 1.478 13 residues pruned to eliminate duplicates Z: 11 7.953 1.755 0.550 0.736 0.900 0.700 CB 0.831 11 residues pruned to eliminate duplicates Z: 7 5.018 1.721 0.109 0.531 0.833 0.500 O 1.249 Z: 6 3.255 1.644 0.441 0.691 0.800 0.600 CB 0.645 5 residues pruned to eliminate duplicates Z: 6 4.188 1.502 0.648 0.281 0.800 0.600 O 1.210 Z: 9 6.107 1.489 0.328 0.862 0.875 0.875 CB 0.916 9 residues pruned to eliminate duplicates Z: 12 12.396 1.829 0.616 0.812 1.000 0.727 CB 0.964 13 residues pruned to eliminate duplicates Z: 14 10.326 1.649 0.214 0.893 1.000 0.846 CB 1.027 14 residues pruned to eliminate duplicates Z: 26 20.979 1.981 0.620 0.507 0.880 0.560 CB 1.475 26 residues pruned to eliminate duplicates Z: 13 19.576 1.904 0.693 0.876 0.917 0.750 CA 1.390 13 residues pruned to eliminate duplicates Z: 17 33.632 2.074 1.203 0.937 0.938 0.312 CB 1.366 17 residues pruned to eliminate duplicates Z: 8 3.110 1.588 0.382 0.276 0.857 0.286 CB 0.805 Z: 13 14.325 2.130 0.448 0.537 0.833 0.583 CA 1.551 13 residues pruned to eliminate duplicates Z: 6 2.133 1.502 0.142 0.351 0.600 0.400 CB 1.089 Z: 6 3.555 1.434 0.773 0.441 0.800 0.600 N 0.831 Z: 19 23.897 2.061 0.454 0.884 0.944 0.889 CB 1.438 19 residues pruned to eliminate duplicates Z: 14 27.809 2.073 0.755 0.903 1.000 0.846 CA 1.511 14 residues pruned to eliminate duplicates Z: 17 15.280 1.677 0.606 0.810 0.938 0.688 CB 1.155 29 residues pruned to eliminate duplicates Z: 12 22.513 1.991 0.702 0.878 1.000 0.909 CA 1.453 12 residues pruned to eliminate duplicates Z: 25 19.529 2.010 0.623 0.585 0.833 0.667 CB 1.352 25 residues pruned to eliminate duplicates Z: 8 14.072 1.746 0.875 0.875 1.000 0.857 CB 1.181 Z: 19 28.235 2.127 0.594 0.919 1.000 0.722 CA 1.384 19 residues pruned to eliminate duplicates Z: 34 30.307 2.012 0.643 0.585 0.939 0.576 CB 1.565 34 residues pruned to eliminate duplicates Z: 10 15.773 1.844 0.912 0.788 1.000 0.556 CB 1.157 10 residues pruned to eliminate duplicates Z: 43 29.374 2.058 0.576 0.565 0.881 0.571 CB 1.490 43 residues pruned to eliminate duplicates Z: 10 15.169 1.829 0.949 0.576 0.889 0.778 CA 1.483 9 residues pruned to eliminate duplicates Z: 11 12.756 1.827 0.511 0.791 0.900 0.700 CB 1.258 11 residues pruned to eliminate duplicates Z: 6 8.389 1.819 0.528 0.867 0.800 0.800 CB 1.234 Z: 11 21.727 2.240 1.373 0.716 0.700 0.300 CA 1.518 11 residues pruned to eliminate duplicates Z: 8 3.015 1.674 -0.340 0.630 1.000 0.714 CB 0.912 Z: 10 13.427 1.707 0.627 0.898 1.000 0.778 CB 1.153 8 residues pruned to eliminate duplicates 6 1.712 1.561 -0.479 0.592 1.000 0.600 CB 0.861 ? Z: 14 11.257 1.664 0.514 0.891 0.923 0.538 CB 0.965 14 residues pruned to eliminate duplicates Z: 6 2.343 1.219 0.315 0.634 0.800 0.600 CA 0.720 Z: 48 40.726 2.062 0.678 0.762 0.915 0.553 CB 1.487 55 residues pruned to eliminate duplicates Z: 16 43.081 2.300 1.310 0.944 1.000 0.467 CA 1.450 16 residues pruned to eliminate duplicates Z: 11 12.719 1.821 0.958 0.809 1.000 0.800 CB 0.862 11 residues pruned to eliminate duplicates Z: 9 8.145 1.732 -0.061 0.838 1.000 0.750 CA 1.323 9 residues pruned to eliminate duplicates Z: 10 7.221 1.681 0.259 0.693 0.889 0.667 CB 1.072 5 residues pruned to eliminate duplicates Z: 21 28.747 2.286 0.510 0.657 0.950 0.650 CB 1.694 21 residues pruned to eliminate duplicates Z: 44 28.552 1.996 0.506 0.541 0.930 0.535 CB 1.496 50 residues pruned to eliminate duplicates Z: 9 3.858 1.583 0.214 0.283 0.875 0.500 CB 1.035 Z: 44 28.004 1.972 0.540 0.532 0.930 0.535 CB 1.465 44 residues pruned to eliminate duplicates Z: 18 11.854 1.677 0.687 0.478 0.882 0.529 CB 1.178 18 residues pruned to eliminate duplicates Z: 77 38.866 2.073 0.593 0.560 0.895 0.474 CB 1.424 77 residues pruned to eliminate duplicates Z: 11 4.968 1.544 0.257 0.539 0.800 0.600 CB 0.974 11 residues pruned to eliminate duplicates Z: 19 15.695 1.818 0.494 0.671 0.889 0.611 CB 1.308 19 residues pruned to eliminate duplicates Z: 6 5.506 1.423 0.902 0.589 0.800 0.600 CB 1.044 6 residues pruned to eliminate duplicates Z: 11 20.956 2.061 0.596 0.870 1.000 0.600 CB 1.470 11 residues pruned to eliminate duplicates Z: 8 17.324 1.996 1.298 0.725 0.857 0.571 CA 1.360 8 residues pruned to eliminate duplicates Z: 42 30.373 2.069 0.622 0.594 0.854 0.561 CB 1.514 42 residues pruned to eliminate duplicates Z: 16 17.011 2.141 0.603 0.540 0.867 0.533 CB 1.420 16 residues pruned to eliminate duplicates Z: 6 2.274 1.141 0.604 0.294 0.800 0.600 CA 0.875 Z: 7 7.836 1.661 0.299 0.855 1.000 1.000 CB 1.094 7 residues pruned to eliminate duplicates Z: 24 14.513 1.899 0.757 0.443 0.739 0.478 CB 1.302 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 36 27.848 2.229 0.379 0.562 0.943 0.600 CB 1.528 36 residues pruned to eliminate duplicates Z: 35 27.211 2.231 0.379 0.588 0.882 0.618 CB 1.581 35 residues pruned to eliminate duplicates Z: 15 14.674 2.127 0.448 0.502 0.929 0.357 CB 1.368 15 residues pruned to eliminate duplicates Z: 75 43.710 2.127 0.519 0.586 0.932 0.622 CB 1.553 75 residues pruned to eliminate duplicates Z: 81 47.405 2.121 0.640 0.575 0.950 0.650 CB 1.492 82 residues pruned to eliminate duplicates Z: 8 10.540 2.062 0.315 0.545 1.000 0.571 CA 1.406 8 residues pruned to eliminate duplicates Z: 79 39.264 2.126 0.539 0.557 0.859 0.564 CB 1.497 79 residues pruned to eliminate duplicates Z: 76 47.474 2.084 0.652 0.565 0.947 0.560 CB 1.580 76 residues pruned to eliminate duplicates Z: 77 40.557 2.117 0.545 0.552 0.882 0.566 CB 1.534 77 residues pruned to eliminate duplicates Z: 63 38.711 2.090 0.514 0.557 0.952 0.548 CB 1.546 71 residues pruned to eliminate duplicates Z: 15 16.997 2.155 0.654 0.452 0.929 0.643 CA 1.442 15 residues pruned to eliminate duplicates Z: 60 32.535 1.999 0.584 0.509 0.932 0.593 CB 1.422 60 residues pruned to eliminate duplicates Z: 36 30.451 2.225 0.591 0.530 0.943 0.657 CB 1.498 36 residues pruned to eliminate duplicates Z: 32 20.744 2.090 0.563 0.440 0.903 0.516 CB 1.343 32 residues pruned to eliminate duplicates Z: 13 15.225 1.899 0.983 0.429 0.833 0.667 CB 1.508 13 residues pruned to eliminate duplicates Z: 6 7.129 1.790 0.671 0.377 1.000 0.200 CA 1.216 6 residues pruned to eliminate duplicates Z: 8 17.449 2.154 0.823 0.631 0.857 0.714 N 1.734 8 residues pruned to eliminate duplicates Z: 8 21.470 2.146 0.882 0.672 1.000 0.714 CA 1.714 8 residues pruned to eliminate duplicates Z: 9 16.965 1.961 1.191 0.647 0.750 0.625 N 1.623 9 residues pruned to eliminate duplicates Z: 10 13.471 1.971 1.112 0.552 0.667 0.556 N 1.538 10 residues pruned to eliminate duplicates Z: 7 7.270 1.662 0.291 0.576 1.000 0.667 N 1.287 6 residues pruned to eliminate duplicates Z: 19 33.240 2.389 0.730 0.750 1.000 0.667 CB 1.517 19 residues pruned to eliminate duplicates Z: 74 40.329 2.105 0.571 0.546 0.918 0.630 CB 1.487 74 residues pruned to eliminate duplicates Z: 49 29.833 2.052 0.624 0.490 0.917 0.500 CB 1.424 40 residues pruned to eliminate duplicates Z: 19 32.427 2.300 0.942 0.788 0.833 0.500 CB 1.595 19 residues pruned to eliminate duplicates Z: 33 32.918 2.148 0.756 0.652 0.938 0.594 CB 1.429 34 residues pruned to eliminate duplicates Z: 17 38.751 2.447 0.780 0.800 0.938 0.688 CB 1.825 17 residues pruned to eliminate duplicates Z: 27 29.824 2.221 0.633 0.687 0.962 0.615 CB 1.413 27 residues pruned to eliminate duplicates Z: 26 26.102 2.169 0.631 0.686 0.920 0.480 CB 1.352 26 residues pruned to eliminate duplicates Z: 19 31.458 2.379 0.768 0.719 0.944 0.444 CB 1.532 19 residues pruned to eliminate duplicates Z: 19 32.411 2.410 0.677 0.728 0.889 0.500 CB 1.731 19 residues pruned to eliminate duplicates Z: 17 36.817 2.494 0.703 0.775 0.938 0.500 CB 1.813 17 residues pruned to eliminate duplicates Z: 39 28.151 2.206 0.457 0.534 0.974 0.526 CB 1.411 39 residues pruned to eliminate duplicates Z: 85 40.076 2.078 0.507 0.564 0.929 0.643 CB 1.413 85 residues pruned to eliminate duplicates Z: 43 30.182 2.178 0.513 0.589 0.952 0.571 CB 1.362 43 residues pruned to eliminate duplicates Z: 35 34.341 2.277 0.545 0.594 0.971 0.647 CB 1.576 35 residues pruned to eliminate duplicates Z: 78 40.626 2.134 0.549 0.554 0.883 0.558 CB 1.505 78 residues pruned to eliminate duplicates Z: 29 27.277 2.188 0.575 0.616 0.964 0.607 CB 1.390 29 residues pruned to eliminate duplicates Z: 52 50.549 2.134 0.728 0.809 0.941 0.765 CB 1.557 50 residues pruned to eliminate duplicates Z: 20 32.227 2.104 0.658 0.911 1.000 0.526 CA 1.502 20 residues pruned to eliminate duplicates Z: 52 47.490 2.138 0.695 0.800 0.922 0.725 CB 1.531 52 residues pruned to eliminate duplicates Z: 53 49.013 2.125 0.714 0.809 0.942 0.692 CB 1.512 53 residues pruned to eliminate duplicates Z: 17 22.398 2.131 0.329 0.935 1.000 0.688 CB 1.378 17 residues pruned to eliminate duplicates Z: 51 46.993 2.099 0.639 0.805 0.940 0.820 CB 1.574 51 residues pruned to eliminate duplicates Z: 53 46.875 2.117 0.683 0.811 0.923 0.750 CB 1.508 53 residues pruned to eliminate duplicates Z: 51 49.290 2.108 0.718 0.820 0.980 0.820 CB 1.488 51 residues pruned to eliminate duplicates Z: 52 46.435 2.129 0.656 0.817 0.902 0.804 CB 1.553 52 residues pruned to eliminate duplicates Z: 53 44.449 2.111 0.703 0.801 0.885 0.692 CB 1.489 53 residues pruned to eliminate duplicates Z: 53 40.422 2.111 0.501 0.811 0.865 0.635 CB 1.560 53 residues pruned to eliminate duplicates Z: 33 37.499 2.107 0.670 0.823 0.938 0.594 CB 1.518 33 residues pruned to eliminate duplicates Z: 53 53.442 2.124 0.778 0.818 0.962 0.673 CB 1.548 52 residues pruned to eliminate duplicates Z: 17 37.015 2.229 0.830 0.909 1.000 0.688 CA 1.610 17 residues pruned to eliminate duplicates Z: 54 45.158 2.110 0.668 0.778 0.925 0.774 CB 1.491 54 residues pruned to eliminate duplicates Z: 54 49.800 2.117 0.716 0.799 0.943 0.736 CB 1.537 54 residues pruned to eliminate duplicates Z: 53 54.696 2.132 0.831 0.815 0.942 0.712 CB 1.568 53 residues pruned to eliminate duplicates Z: 34 39.585 2.105 0.637 0.847 0.970 0.758 CB 1.530 34 residues pruned to eliminate duplicates Z: 37 39.429 2.091 0.670 0.800 0.972 0.639 CB 1.489 37 residues pruned to eliminate duplicates Z: 49 48.155 2.120 0.660 0.796 0.958 0.812 CB 1.591 49 residues pruned to eliminate duplicates Z: 62 42.194 2.054 0.672 0.718 0.885 0.656 CB 1.459 62 residues pruned to eliminate duplicates Z: 51 46.847 2.115 0.670 0.800 0.940 0.660 CB 1.535 51 residues pruned to eliminate duplicates Z: 52 44.699 2.133 0.599 0.810 0.922 0.706 CB 1.520 52 residues pruned to eliminate duplicates Z: 54 44.651 2.092 0.641 0.800 0.925 0.660 CB 1.486 54 residues pruned to eliminate duplicates Z: 53 46.966 2.120 0.646 0.802 0.942 0.731 CB 1.521 53 residues pruned to eliminate duplicates Z: 51 49.329 2.129 0.661 0.807 0.960 0.680 CB 1.572 51 residues pruned to eliminate duplicates Z: 51 51.591 2.130 0.735 0.800 0.980 0.700 CB 1.550 51 residues pruned to eliminate duplicates Z: 36 38.992 2.096 0.687 0.777 0.943 0.657 CB 1.548 36 residues pruned to eliminate duplicates Z: 50 47.985 2.126 0.712 0.782 0.959 0.694 CB 1.532 50 residues pruned to eliminate duplicates Z: 33 37.143 2.062 0.747 0.755 0.906 0.594 CB 1.602 33 residues pruned to eliminate duplicates Z: 53 52.678 2.119 0.766 0.814 0.962 0.673 CB 1.546 53 residues pruned to eliminate duplicates Z: 14 21.115 2.022 0.535 0.831 1.000 0.692 CA 1.418 14 residues pruned to eliminate duplicates Z: 52 55.234 2.138 0.832 0.820 0.961 0.725 CB 1.557 53 residues pruned to eliminate duplicates Z: 17 24.348 1.955 0.702 0.768 1.000 0.562 CB 1.443 17 residues pruned to eliminate duplicates Z: 53 49.325 2.125 0.719 0.793 0.962 0.615 CB 1.506 53 residues pruned to eliminate duplicates Z: 52 52.308 2.132 0.738 0.811 0.961 0.745 CB 1.569 52 residues pruned to eliminate duplicates Z: 22 22.770 2.007 0.598 0.755 0.857 0.810 CB 1.439 22 residues pruned to eliminate duplicates Z: 51 52.737 2.139 0.740 0.810 0.980 0.700 CB 1.561 51 residues pruned to eliminate duplicates Z: 50 50.559 2.120 0.826 0.780 0.939 0.714 CB 1.553 50 residues pruned to eliminate duplicates Z: 53 51.020 2.103 0.887 0.810 0.923 0.615 CB 1.475 53 residues pruned to eliminate duplicates Z: 22 31.631 2.041 1.007 0.763 0.905 0.714 CB 1.474 20 residues pruned to eliminate duplicates Z: 18 36.990 2.115 1.129 0.875 0.941 0.824 CB 1.539 19 residues pruned to eliminate duplicates Z: 18 36.635 2.154 1.058 0.920 0.941 0.765 CB 1.500 19 residues pruned to eliminate duplicates Z: 19 35.496 2.104 1.054 0.910 0.944 0.611 CB 1.453 19 residues pruned to eliminate duplicates Z: 54 52.941 2.118 0.884 0.774 0.943 0.623 CB 1.516 54 residues pruned to eliminate duplicates Z: 18 32.447 2.102 0.902 0.842 0.941 0.824 CB 1.559 18 residues pruned to eliminate duplicates Z: 39 33.328 2.014 0.823 0.702 0.868 0.474 CB 1.411 39 residues pruned to eliminate duplicates Z: 54 50.208 2.090 0.805 0.771 0.962 0.604 CB 1.495 54 residues pruned to eliminate duplicates Z: 49 42.318 2.043 0.833 0.745 0.875 0.438 CB 1.497 49 residues pruned to eliminate duplicates Z: 54 48.927 2.094 0.774 0.788 0.925 0.566 CB 1.519 54 residues pruned to eliminate duplicates Z: 67 49.917 2.039 0.810 0.754 0.955 0.576 CB 1.390 75 residues pruned to eliminate duplicates Z: 18 38.486 2.138 1.027 0.945 0.941 0.824 CB 1.584 18 residues pruned to eliminate duplicates Z: 15 26.819 2.033 0.630 0.894 1.000 0.857 CA 1.551 15 residues pruned to eliminate duplicates Z: 46 37.217 1.986 0.745 0.581 0.978 0.622 CB 1.515 46 residues pruned to eliminate duplicates Z: 47 33.577 2.047 0.704 0.570 0.935 0.652 CB 1.420 46 residues pruned to eliminate duplicates Z: 14 26.440 2.097 0.603 0.891 1.000 0.769 CA 1.569 14 residues pruned to eliminate duplicates Z: 19 22.512 1.933 0.603 0.712 0.889 0.611 CA 1.590 19 residues pruned to eliminate duplicates Z: 45 36.828 2.065 0.702 0.632 0.955 0.591 CB 1.463 45 residues pruned to eliminate duplicates Z: 47 34.810 2.035 0.628 0.613 0.913 0.565 CB 1.524 47 residues pruned to eliminate duplicates Z: 32 33.687 2.131 0.692 0.547 1.000 0.452 CB 1.603 32 residues pruned to eliminate duplicates Z: 19 27.851 2.032 0.787 0.721 0.944 0.556 CB 1.568 19 residues pruned to eliminate duplicates Z: 42 30.306 2.085 0.557 0.560 0.878 0.488 CB 1.567 42 residues pruned to eliminate duplicates Z: 43 29.270 2.079 0.477 0.568 0.905 0.571 CB 1.523 43 residues pruned to eliminate duplicates Z: 19 22.911 2.021 0.634 0.730 0.889 0.500 CA 1.495 19 residues pruned to eliminate duplicates Z: 43 36.742 2.061 0.746 0.583 0.952 0.548 CB 1.527 43 residues pruned to eliminate duplicates Z: 47 29.437 2.029 0.560 0.600 0.870 0.630 CB 1.434 47 residues pruned to eliminate duplicates Z: 46 35.704 2.029 0.681 0.624 0.933 0.600 CB 1.487 46 residues pruned to eliminate duplicates Z: 44 28.407 2.032 0.555 0.541 0.884 0.535 CB 1.490 44 residues pruned to eliminate duplicates Z: 39 27.696 2.110 0.491 0.533 0.868 0.500 CB 1.593 39 residues pruned to eliminate duplicates Z: 28 22.920 2.032 0.559 0.481 0.926 0.519 CB 1.533 28 residues pruned to eliminate duplicates Z: 58 36.964 2.056 0.696 0.547 0.930 0.596 CB 1.442 58 residues pruned to eliminate duplicates Z: 29 17.738 1.991 0.369 0.494 0.893 0.571 CB 1.386 29 residues pruned to eliminate duplicates Z: 47 35.464 2.054 0.704 0.625 0.913 0.565 CB 1.455 47 residues pruned to eliminate duplicates Z: 47 34.876 2.019 0.605 0.627 0.935 0.565 CB 1.506 47 residues pruned to eliminate duplicates Z: 6 4.325 1.559 0.904 0.320 1.000 0.600 CA 0.795 6 residues pruned to eliminate duplicates Z: 24 23.940 2.057 0.759 0.539 0.870 0.609 CB 1.527 24 residues pruned to eliminate duplicates Z: 43 34.552 2.062 0.630 0.596 0.952 0.500 CB 1.519 43 residues pruned to eliminate duplicates Z: 31 18.776 1.930 0.545 0.459 0.867 0.633 CB 1.383 31 residues pruned to eliminate duplicates Z: 86 46.170 2.110 0.616 0.575 0.906 0.612 CB 1.507 86 residues pruned to eliminate duplicates Z: 39 37.502 2.110 0.819 0.607 0.921 0.684 CB 1.554 39 residues pruned to eliminate duplicates Z: 42 32.879 2.060 0.567 0.595 0.927 0.561 CB 1.569 42 residues pruned to eliminate duplicates Z: 30 18.843 1.931 0.648 0.561 0.862 0.621 CB 1.202 30 residues pruned to eliminate duplicates Z: 82 40.725 2.095 0.532 0.561 0.914 0.630 CB 1.454 82 residues pruned to eliminate duplicates Z: 28 24.367 1.967 0.687 0.618 0.852 0.667 CB 1.484 28 residues pruned to eliminate duplicates Z: 25 17.837 2.020 0.547 0.480 0.833 0.500 CB 1.427 25 residues pruned to eliminate duplicates Z: 29 28.374 2.027 0.800 0.608 0.964 0.679 CB 1.375 29 residues pruned to eliminate duplicates Z: 8 9.372 1.897 0.395 0.840 0.857 0.429 CB 1.166 8 residues pruned to eliminate duplicates Z: 39 32.452 2.091 0.678 0.589 0.868 0.605 CB 1.586 39 residues pruned to eliminate duplicates Z: 43 38.083 2.058 0.743 0.609 0.929 0.714 CB 1.591 43 residues pruned to eliminate duplicates Z: 43 33.564 2.029 0.679 0.604 0.929 0.714 CB 1.483 43 residues pruned to eliminate duplicates Z: 45 32.627 2.038 0.642 0.578 0.886 0.636 CB 1.539 45 residues pruned to eliminate duplicates Z: 6 7.021 1.764 0.994 0.690 1.000 0.800 CB 0.750 6 residues pruned to eliminate duplicates Z: 32 23.848 2.016 0.641 0.559 0.935 0.677 CB 1.307 32 residues pruned to eliminate duplicates Z: 32 25.514 2.033 0.721 0.570 0.935 0.677 CB 1.308 32 residues pruned to eliminate duplicates Z: 46 34.415 2.060 0.591 0.643 0.911 0.667 CB 1.503 46 residues pruned to eliminate duplicates Z: 63 40.615 2.061 0.517 0.756 0.903 0.742 CB 1.455 63 residues pruned to eliminate duplicates Z: 10 7.473 1.748 0.498 0.447 0.889 0.444 CB 1.130 10 residues pruned to eliminate duplicates Z: 25 12.290 1.750 0.402 0.614 0.875 0.542 CB 1.049 26 residues pruned to eliminate duplicates Z: 12 15.609 1.815 0.493 0.777 1.000 0.636 CB 1.359 12 residues pruned to eliminate duplicates Z: 10 12.421 1.882 0.456 0.773 0.889 0.333 CB 1.336 10 residues pruned to eliminate duplicates Z: 12 12.244 1.887 0.523 0.667 0.909 0.455 CB 1.210 12 residues pruned to eliminate duplicates Z: 27 16.984 1.735 0.605 0.635 0.923 0.615 CB 1.141 27 residues pruned to eliminate duplicates Z: 10 9.786 1.895 0.322 0.538 0.889 0.111 CB 1.412 10 residues pruned to eliminate duplicates Z: 11 3.955 1.672 0.425 0.412 0.500 0.300 CB 1.152 11 residues pruned to eliminate duplicates Z: 18 19.123 1.865 0.534 0.754 0.941 0.765 CB 1.373 13 residues pruned to eliminate duplicates Z: 14 18.603 1.935 0.531 0.823 0.923 0.923 CA 1.425 14 residues pruned to eliminate duplicates Z: 13 23.741 1.948 0.676 0.823 1.000 0.750 CB 1.586 13 residues pruned to eliminate duplicates Z: 14 17.349 1.852 0.410 0.883 0.923 0.846 CA 1.444 14 residues pruned to eliminate duplicates Z: 17 22.881 1.901 0.717 0.764 1.000 0.750 CB 1.387 18 residues pruned to eliminate duplicates Z: 14 20.587 1.947 0.621 0.907 0.923 0.923 CA 1.393 14 residues pruned to eliminate duplicates Z: 17 17.382 1.914 0.553 0.739 0.875 0.812 CB 1.348 17 residues pruned to eliminate duplicates Z: 15 16.073 1.900 0.304 0.785 0.929 0.714 CB 1.453 15 residues pruned to eliminate duplicates Z: 14 21.448 1.976 0.533 0.807 1.000 0.769 CB 1.503 14 residues pruned to eliminate duplicates Z: 38 36.610 1.972 0.852 0.715 0.919 0.784 CA 1.476 36 residues pruned to eliminate duplicates Z: 13 19.765 1.979 0.540 0.842 0.917 0.833 CA 1.522 13 residues pruned to eliminate duplicates Z: 36 40.391 2.032 0.840 0.757 0.971 0.629 CA 1.496 38 residues pruned to eliminate duplicates Z: 21 40.702 2.129 1.054 0.817 1.000 0.650 CA 1.581 21 residues pruned to eliminate duplicates Z: 18 41.283 2.192 1.134 0.927 1.000 0.706 CA 1.500 18 residues pruned to eliminate duplicates Z: 34 45.945 2.125 0.988 0.767 0.970 0.667 CA 1.542 35 residues pruned to eliminate duplicates Z: 18 39.280 2.190 1.094 0.930 1.000 0.647 CA 1.453 18 residues pruned to eliminate duplicates Z: 33 39.437 2.067 0.971 0.709 0.938 0.562 CB 1.510 33 residues pruned to eliminate duplicates Z: 35 41.637 2.070 0.880 0.731 0.971 0.676 CA 1.536 35 residues pruned to eliminate duplicates Z: 34 41.990 2.112 0.960 0.761 0.909 0.636 CA 1.541 34 residues pruned to eliminate duplicates Z: 35 41.468 2.068 0.867 0.763 0.971 0.559 CA 1.503 35 residues pruned to eliminate duplicates Z: 34 40.765 2.094 0.847 0.750 0.970 0.636 CB 1.515 34 residues pruned to eliminate duplicates Z: 34 39.547 2.101 0.837 0.756 0.939 0.636 CB 1.511 34 residues pruned to eliminate duplicates Z: 35 40.762 2.058 0.914 0.745 0.941 0.588 CB 1.515 35 residues pruned to eliminate duplicates Z: 35 44.076 2.080 0.896 0.761 1.000 0.500 CA 1.520 35 residues pruned to eliminate duplicates Z: 18 43.190 2.192 1.163 0.930 1.000 0.471 CA 1.546 18 residues pruned to eliminate duplicates Z: 34 43.559 2.104 0.819 0.774 1.000 0.606 CB 1.556 34 residues pruned to eliminate duplicates Z: 18 43.534 2.236 1.193 0.893 1.000 0.647 CA 1.546 18 residues pruned to eliminate duplicates Z: 34 39.290 2.086 0.844 0.765 0.939 0.606 CB 1.496 34 residues pruned to eliminate duplicates Z: 35 42.464 2.060 0.838 0.773 1.000 0.618 CA 1.511 35 residues pruned to eliminate duplicates Z: 17 42.888 2.214 1.439 0.925 0.875 0.688 CA 1.592 16 residues pruned to eliminate duplicates Z: 11 13.916 1.640 0.835 0.870 0.900 0.700 CA 1.186 10 residues pruned to eliminate duplicates Z: 25 16.552 1.703 0.661 0.742 0.875 0.792 CB 1.099 25 residues pruned to eliminate duplicates Z: 10 11.899 1.727 0.671 0.839 0.889 0.778 CB 1.154 10 residues pruned to eliminate duplicates Z: 7 7.805 1.756 0.569 0.735 0.833 0.667 CB 1.124 7 residues pruned to eliminate duplicates Z: 9 9.190 1.634 0.627 0.825 0.875 0.500 CB 1.054 9 residues pruned to eliminate duplicates Z: 21 10.126 1.676 0.507 0.634 0.800 0.500 CB 0.988 21 residues pruned to eliminate duplicates Z: 10 11.546 1.692 1.092 0.719 0.889 0.667 CB 1.003 10 residues pruned to eliminate duplicates Z: 16 6.188 1.484 0.671 0.490 0.733 0.400 CB 0.888 16 residues pruned to eliminate duplicates Z: 10 7.921 1.700 0.340 0.531 1.000 0.778 CB 1.124 Z: 14 4.966 1.469 0.168 0.661 0.923 0.769 CB 0.750 8 residues pruned to eliminate duplicates Z: 12 7.065 1.541 0.058 0.885 1.000 0.909 CB 0.943 12 residues pruned to eliminate duplicates Z: 10 4.757 1.700 0.041 0.608 1.000 0.778 CB 0.808 10 residues pruned to eliminate duplicates Z: 26 10.973 1.624 0.325 0.648 0.960 0.560 CB 0.925 31 residues pruned to eliminate duplicates Z: 13 6.682 1.516 0.376 0.813 0.917 0.750 CB 0.768 13 residues pruned to eliminate duplicates Z: 11 7.382 1.658 0.341 0.720 0.900 0.600 CB 0.956 11 residues pruned to eliminate duplicates Z: 13 6.740 1.583 0.674 0.657 0.833 0.833 CB 0.762 13 residues pruned to eliminate duplicates Z: 18 7.358 1.706 0.194 0.588 0.824 0.529 CB 0.979 18 residues pruned to eliminate duplicates Z: 17 10.697 1.679 0.474 0.462 0.875 0.375 CB 1.284 17 residues pruned to eliminate duplicates Z: 15 10.172 1.698 0.461 0.627 0.857 0.571 CB 1.134 15 residues pruned to eliminate duplicates Z: 20 9.724 1.700 0.294 0.536 0.895 0.474 CB 1.094 20 residues pruned to eliminate duplicates Z: 12 7.960 1.756 0.381 0.563 0.818 0.545 CB 1.138 12 residues pruned to eliminate duplicates Z: 90 34.869 1.962 0.553 0.501 0.876 0.607 CB 1.383 120 residues pruned to eliminate duplicates Z: 14 10.860 1.757 0.483 0.657 0.923 0.692 CB 1.083 Z: 6 10.128 1.820 0.687 0.784 1.000 0.600 CB 1.149 6 residues pruned to eliminate duplicates Z: 9 4.776 1.697 0.388 0.484 0.750 0.500 CB 0.971 9 residues pruned to eliminate duplicates Z: 23 8.138 1.670 0.215 0.454 0.864 0.500 CB 1.039 17 residues pruned to eliminate duplicates Z: 8 8.326 1.726 0.641 0.616 0.857 0.429 CB 1.162 8 residues pruned to eliminate duplicates Z: 13 9.181 1.682 0.614 0.472 0.750 0.333 CB 1.340 11 residues pruned to eliminate duplicates Z: 11 14.060 1.830 0.263 0.902 1.000 0.700 CB 1.373 11 residues pruned to eliminate duplicates Z: 12 12.000 1.852 0.394 0.693 0.909 0.636 CB 1.291 12 residues pruned to eliminate duplicates Z: 39 16.767 1.743 0.373 0.615 0.921 0.605 CB 1.107 40 residues pruned to eliminate duplicates Z: 9 15.397 1.964 0.527 0.878 0.875 0.750 CB 1.506 9 residues pruned to eliminate duplicates Z: 12 13.464 1.827 0.716 0.659 0.909 0.364 CB 1.229 12 residues pruned to eliminate duplicates Z: 38 19.899 1.711 0.522 0.641 0.892 0.568 CB 1.235 38 residues pruned to eliminate duplicates Z: 9 15.602 1.924 0.898 0.886 0.875 0.750 CB 1.245 9 residues pruned to eliminate duplicates Z: 34 19.599 1.744 0.512 0.674 0.939 0.606 CB 1.173 40 residues pruned to eliminate duplicates Z: 13 16.403 1.722 0.934 0.902 0.833 0.500 CB 1.217 13 residues pruned to eliminate duplicates Z: 28 14.445 1.655 0.787 0.480 0.852 0.556 CB 1.126 28 residues pruned to eliminate duplicates Z: 86 45.428 1.932 0.584 0.747 0.929 0.729 CB 1.390 86 residues pruned to eliminate duplicates Z: 16 13.542 1.692 0.720 0.657 0.867 0.533 CB 1.198 16 residues pruned to eliminate duplicates Z: 10 4.861 1.574 0.403 0.372 0.667 0.111 C 1.263 10 residues pruned to eliminate duplicates Z: 22 11.410 1.510 0.561 0.584 0.857 0.524 CB 1.137 22 residues pruned to eliminate duplicates Z: 24 14.745 1.688 0.510 0.636 0.913 0.435 CB 1.164 24 residues pruned to eliminate duplicates Z: 15 13.118 1.699 0.591 0.781 1.000 0.429 CB 1.013 15 residues pruned to eliminate duplicates Z: 33 13.856 1.683 0.482 0.612 0.844 0.406 CB 1.046 33 residues pruned to eliminate duplicates Z: 27 15.168 1.749 0.565 0.654 0.885 0.615 CB 1.065 27 residues pruned to eliminate duplicates Z: 15 11.592 1.662 0.438 0.711 0.929 0.357 CB 1.152 15 residues pruned to eliminate duplicates Z: 22 13.173 1.711 0.702 0.602 0.905 0.476 CB 0.990 22 residues pruned to eliminate duplicates Z: 42 22.597 1.687 0.817 0.699 0.976 0.561 CB 0.985 42 residues pruned to eliminate duplicates Z: 29 19.000 1.711 0.717 0.713 0.964 0.607 CB 1.045 29 residues pruned to eliminate duplicates Z: 11 15.669 1.750 0.889 0.835 1.000 0.600 CB 1.123 11 residues pruned to eliminate duplicates 247 residues left after pruning, divided into chains as follows: A: 35 B: 11 C: 95 D: 106 CC for partial structure against native data = 39.36 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.450, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.508, Connect. = 0.750 for dens.mod. cycle 2 = 0.300, Contrast = 0.600, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.603, Connect. = 0.782 for dens.mod. cycle 4 = 0.300, Contrast = 0.610, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.613, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.617, Connect. = 0.785 for dens.mod. cycle 7 = 0.300, Contrast = 0.620, Connect. = 0.785 for dens.mod. cycle 8 = 0.300, Contrast = 0.622, Connect. = 0.786 for dens.mod. cycle 9 = 0.300, Contrast = 0.624, Connect. = 0.787 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1358 peaks > 0.5 sigma used to seed fragment search Space for about 359 unique residues taking solvent into account 306 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 48.088 2.509 0.956 0.814 1.000 0.688 CB 1.865 B: 18 40.212 2.407 0.670 0.805 1.000 0.529 CB 1.859 18 residues pruned to eliminate duplicates C: 13 28.262 2.344 0.630 0.817 0.917 0.667 CB 1.768 13 residues pruned to eliminate duplicates D: 28 23.655 2.040 0.595 0.518 0.889 0.556 CB 1.546 E: 14 27.713 2.235 0.548 0.784 0.923 0.462 CA 1.874 14 residues pruned to eliminate duplicates F: 62 42.673 2.173 0.564 0.575 0.934 0.590 CA 1.601 33 residues pruned to eliminate duplicates G: 13 28.912 2.307 0.447 0.811 1.000 0.583 CA 1.906 12 residues pruned to eliminate duplicates H: 19 33.139 2.317 0.724 0.828 0.889 0.611 CB 1.657 19 residues pruned to eliminate duplicates I: 18 39.168 2.216 1.026 0.939 1.000 0.824 CA 1.471 J: 16 33.943 2.204 0.794 0.916 1.000 0.733 CB 1.565 K: 18 33.199 2.130 0.725 0.900 1.000 0.824 CA 1.565 18 residues pruned to eliminate duplicates L: 20 33.191 2.217 0.788 0.803 0.947 0.474 CB 1.556 20 residues pruned to eliminate duplicates M: 7 13.529 2.122 0.862 0.585 0.833 0.667 CA 1.546 7 residues pruned to eliminate duplicates N: 21 33.058 1.984 0.915 0.944 1.000 0.600 CB 1.347 18 residues pruned to eliminate duplicates O: 15 41.113 2.410 0.931 0.925 1.000 0.786 CA 1.657 15 residues pruned to eliminate duplicates P: 16 41.859 2.358 1.144 0.934 0.933 0.867 CA 1.597 17 residues pruned to eliminate duplicates Q: 19 28.247 2.148 0.504 0.919 1.000 0.833 CA 1.452 19 residues pruned to eliminate duplicates R: 19 25.438 2.314 0.387 0.746 0.889 0.667 CB 1.686 19 residues pruned to eliminate duplicates S: 9 17.663 1.925 1.020 0.714 0.875 0.875 CA 1.512 T: 18 33.381 2.086 0.734 0.929 1.000 0.647 CB 1.566 U: 14 32.073 2.254 0.654 0.946 0.923 0.769 CB 1.787 14 residues pruned to eliminate duplicates V: 17 38.850 2.207 1.007 0.918 1.000 0.812 CA 1.546 17 residues pruned to eliminate duplicates W: 19 36.338 2.318 0.765 0.830 1.000 0.389 CB 1.574 19 residues pruned to eliminate duplicates X: 20 25.385 2.011 0.767 0.835 0.789 0.474 CA 1.555 20 residues pruned to eliminate duplicates Y: 17 35.781 2.358 0.688 0.807 0.938 0.812 CA 1.834 17 residues pruned to eliminate duplicates Z: 19 34.236 2.135 0.883 0.929 0.944 0.500 CB 1.487 20 residues pruned to eliminate duplicates Z: 19 31.859 2.081 0.893 0.926 0.889 0.889 CB 1.504 19 residues pruned to eliminate duplicates Z: 61 31.413 2.104 0.461 0.507 0.900 0.600 CB 1.457 36 residues pruned to eliminate duplicates Z: 17 36.186 2.463 0.513 0.807 1.000 0.812 CA 1.857 17 residues pruned to eliminate duplicates Z: 16 43.836 2.326 1.046 0.900 1.000 0.400 CA 1.699 16 residues pruned to eliminate duplicates Z: 18 43.608 2.217 1.236 0.912 1.000 0.647 CA 1.512 18 residues pruned to eliminate duplicates Z: 15 14.944 1.952 0.993 0.364 0.786 0.714 CB 1.513 15 residues pruned to eliminate duplicates Z: 18 40.360 2.203 1.088 0.912 1.000 0.588 CA 1.507 18 residues pruned to eliminate duplicates Z: 14 24.460 1.958 0.681 0.901 1.000 0.692 CB 1.472 14 residues pruned to eliminate duplicates Z: 19 36.648 2.317 0.651 0.826 0.944 0.667 CB 1.802 19 residues pruned to eliminate duplicates Z: 20 28.830 2.242 0.416 0.810 0.947 0.737 CB 1.679 20 residues pruned to eliminate duplicates Z: 11 18.246 1.891 0.724 0.880 0.900 0.700 CB 1.425 Z: 19 35.270 2.023 0.860 0.924 1.000 0.833 CB 1.552 18 residues pruned to eliminate duplicates Z: 15 20.006 1.894 0.517 0.835 1.000 0.857 CB 1.394 15 residues pruned to eliminate duplicates Z: 17 45.472 2.296 1.258 0.942 1.000 0.938 CA 1.520 16 residues pruned to eliminate duplicates Z: 16 48.785 2.376 1.238 0.938 1.000 0.933 CA 1.648 17 residues pruned to eliminate duplicates Z: 18 40.929 2.354 0.823 0.833 1.000 0.706 CA 1.736 18 residues pruned to eliminate duplicates Z: 11 14.227 1.803 0.372 0.867 1.000 0.900 CA 1.330 Z: 15 39.362 2.536 0.840 0.844 0.929 0.500 CB 1.807 15 residues pruned to eliminate duplicates Z: 18 22.421 1.993 0.562 0.817 0.882 0.882 CA 1.503 18 residues pruned to eliminate duplicates Z: 18 38.358 2.121 0.814 0.936 1.000 0.765 CB 1.683 19 residues pruned to eliminate duplicates Z: 18 35.056 2.415 0.381 0.849 1.000 0.765 CA 1.889 18 residues pruned to eliminate duplicates Z: 14 19.017 1.901 0.736 0.885 0.923 0.538 CB 1.250 14 residues pruned to eliminate duplicates Z: 8 17.637 2.040 1.078 0.663 0.857 0.714 N 1.578 8 residues pruned to eliminate duplicates Z: 7 8.545 1.903 0.340 0.751 1.000 0.833 CB 1.093 7 residues pruned to eliminate duplicates Z: 16 28.558 2.065 0.741 0.873 0.933 0.733 CB 1.601 16 residues pruned to eliminate duplicates Z: 17 41.254 2.209 1.259 0.873 0.938 0.625 CA 1.606 17 residues pruned to eliminate duplicates Z: 9 10.423 1.983 0.240 0.872 0.875 0.875 CB 1.249 9 residues pruned to eliminate duplicates Z: 13 19.413 1.786 0.789 0.897 1.000 0.667 CB 1.255 11 residues pruned to eliminate duplicates Z: 16 24.942 1.888 0.690 0.844 1.000 0.800 CA 1.501 Z: 33 25.197 2.021 0.518 0.564 0.906 0.531 CB 1.505 29 residues pruned to eliminate duplicates Z: 11 12.673 1.742 0.515 0.842 0.900 0.800 CA 1.257 11 residues pruned to eliminate duplicates Z: 19 31.739 2.084 0.737 0.930 0.944 0.667 CB 1.530 19 residues pruned to eliminate duplicates Z: 59 48.310 2.091 0.659 0.764 0.931 0.638 CB 1.554 56 residues pruned to eliminate duplicates Z: 15 19.775 1.889 0.716 0.869 0.929 0.857 CB 1.283 15 residues pruned to eliminate duplicates Z: 10 12.353 1.700 0.555 0.814 1.000 0.667 CA 1.185 10 residues pruned to eliminate duplicates Z: 76 43.015 2.120 0.487 0.563 0.947 0.547 CB 1.566 76 residues pruned to eliminate duplicates Z: 18 35.958 2.103 0.850 0.913 1.000 0.412 CB 1.587 18 residues pruned to eliminate duplicates Z: 18 33.327 2.179 0.949 0.896 0.941 0.882 CA 1.448 18 residues pruned to eliminate duplicates Z: 12 10.081 1.943 0.306 0.648 0.727 0.636 CB 1.435 12 residues pruned to eliminate duplicates Z: 14 11.158 1.684 0.324 0.911 0.923 0.692 CB 1.066 Z: 15 20.156 1.872 0.765 0.900 1.000 0.571 CB 1.165 15 residues pruned to eliminate duplicates Z: 9 16.372 1.910 0.975 0.581 0.875 0.625 CA 1.623 9 residues pruned to eliminate duplicates Z: 15 17.356 1.891 0.309 0.891 1.000 0.786 CA 1.347 Z: 15 17.089 1.899 0.582 0.895 0.857 0.714 CB 1.271 15 residues pruned to eliminate duplicates Z: 14 27.616 2.175 0.616 0.906 0.923 0.769 CA 1.679 14 residues pruned to eliminate duplicates Z: 17 32.661 2.164 0.755 0.937 0.938 0.750 CB 1.596 17 residues pruned to eliminate duplicates Z: 15 25.672 2.000 0.690 0.855 1.000 0.643 CB 1.498 15 residues pruned to eliminate duplicates Z: 18 30.173 2.332 0.597 0.779 0.882 0.647 CB 1.741 18 residues pruned to eliminate duplicates Z: 18 33.198 2.110 0.889 0.871 0.941 0.706 CB 1.565 18 residues pruned to eliminate duplicates Z: 89 47.367 2.103 0.649 0.586 0.932 0.580 CB 1.439 88 residues pruned to eliminate duplicates Z: 6 8.709 1.939 0.410 0.699 1.000 1.000 CB 1.188 6 residues pruned to eliminate duplicates Z: 17 22.242 1.918 0.592 0.734 1.000 0.750 CA 1.476 17 residues pruned to eliminate duplicates Z: 19 22.241 2.156 0.742 0.809 0.722 0.444 CB 1.477 19 residues pruned to eliminate duplicates Z: 14 28.576 2.038 0.847 0.861 1.000 0.769 CB 1.547 14 residues pruned to eliminate duplicates Z: 16 25.513 1.903 0.703 0.860 1.000 0.867 CB 1.495 16 residues pruned to eliminate duplicates Z: 17 33.631 2.121 0.745 0.938 1.000 0.875 CB 1.580 17 residues pruned to eliminate duplicates Z: 15 11.731 1.796 0.678 0.538 0.786 0.714 CB 1.276 9 residues pruned to eliminate duplicates Z: 16 27.274 2.137 0.699 0.900 0.867 0.333 CA 1.599 16 residues pruned to eliminate duplicates Z: 15 18.056 1.877 0.410 0.891 0.929 0.857 CB 1.412 15 residues pruned to eliminate duplicates Z: 11 12.797 2.011 0.588 0.534 0.900 0.500 CA 1.361 11 residues pruned to eliminate duplicates Z: 19 35.864 2.041 0.769 0.935 1.000 0.667 CB 1.632 19 residues pruned to eliminate duplicates Z: 13 23.303 1.998 0.523 0.887 1.000 0.917 CB 1.594 15 residues pruned to eliminate duplicates Z: 15 25.993 2.000 0.703 0.846 1.000 0.643 CB 1.515 15 residues pruned to eliminate duplicates Z: 12 14.248 1.802 0.235 0.847 1.000 0.727 CB 1.433 12 residues pruned to eliminate duplicates 6 1.242 1.488 0.292 0.300 0.800 0.600 CB 0.451 ? Z: 14 14.279 1.741 0.640 0.819 1.000 0.615 CB 1.051 14 residues pruned to eliminate duplicates Z: 14 9.443 1.799 0.080 0.620 0.923 0.615 CB 1.304 14 residues pruned to eliminate duplicates Z: 13 14.793 1.772 0.522 0.910 1.000 0.917 CB 1.122 14 residues pruned to eliminate duplicates Z: 18 27.564 2.054 0.425 0.921 1.000 0.882 CB 1.607 18 residues pruned to eliminate duplicates Z: 14 17.721 1.942 0.481 0.848 0.923 0.769 CB 1.373 14 residues pruned to eliminate duplicates Z: 23 21.548 1.967 0.523 0.633 0.909 0.500 CB 1.488 23 residues pruned to eliminate duplicates Z: 14 16.489 1.899 0.562 0.857 0.769 0.692 CA 1.477 14 residues pruned to eliminate duplicates Z: 12 14.783 1.806 0.567 0.793 0.909 0.636 CA 1.341 12 residues pruned to eliminate duplicates Z: 14 22.858 1.959 0.547 0.866 1.000 0.769 CA 1.532 14 residues pruned to eliminate duplicates Z: 20 25.487 2.021 0.338 0.900 1.000 0.737 CA 1.545 20 residues pruned to eliminate duplicates Z: 13 13.086 1.813 0.493 0.816 0.917 0.750 CB 1.157 13 residues pruned to eliminate duplicates Z: 70 40.739 2.138 0.514 0.564 0.928 0.652 CB 1.535 70 residues pruned to eliminate duplicates Z: 6 7.215 1.868 0.004 0.666 1.000 0.800 CB 1.476 Z: 13 13.737 1.808 0.616 0.827 0.917 0.833 CB 1.116 13 residues pruned to eliminate duplicates Z: 15 15.970 1.877 0.358 0.854 0.929 0.857 CB 1.331 15 residues pruned to eliminate duplicates Z: 13 15.397 1.757 0.633 0.928 1.000 0.917 CB 1.084 13 residues pruned to eliminate duplicates Z: 17 42.964 2.264 1.344 0.916 0.938 0.375 CA 1.525 16 residues pruned to eliminate duplicates Z: 7 16.735 2.405 0.157 0.877 1.000 1.000 CA 1.783 7 residues pruned to eliminate duplicates Z: 8 9.572 1.964 0.025 0.913 1.000 1.000 CB 1.272 8 residues pruned to eliminate duplicates Z: 6 3.184 1.718 -0.103 0.727 0.800 0.600 CB 0.942 Z: 9 11.220 1.998 0.261 0.855 0.875 0.750 CB 1.329 9 residues pruned to eliminate duplicates Z: 18 26.677 2.002 0.342 0.944 1.000 0.882 CB 1.668 18 residues pruned to eliminate duplicates Z: 18 24.773 2.054 0.827 0.860 0.824 0.529 CB 1.430 18 residues pruned to eliminate duplicates Z: 16 20.862 1.898 0.518 0.766 1.000 0.733 CA 1.476 16 residues pruned to eliminate duplicates Z: 19 27.578 2.028 0.651 0.892 0.889 0.778 CB 1.569 19 residues pruned to eliminate duplicates Z: 17 37.391 2.174 0.905 0.938 1.000 0.375 CB 1.569 17 residues pruned to eliminate duplicates Z: 16 23.476 2.153 0.557 0.926 0.867 0.533 CB 1.463 16 residues pruned to eliminate duplicates Z: 32 27.139 2.165 0.510 0.619 0.903 0.742 CB 1.475 32 residues pruned to eliminate duplicates Z: 17 45.783 2.302 1.231 0.933 1.000 0.625 CA 1.556 18 residues pruned to eliminate duplicates Z: 14 15.585 1.893 0.368 0.843 0.846 0.692 CA 1.469 14 residues pruned to eliminate duplicates Z: 18 33.135 2.096 0.797 0.891 0.941 0.882 CB 1.629 18 residues pruned to eliminate duplicates Z: 18 40.219 2.186 1.197 0.921 1.000 0.941 CA 1.429 17 residues pruned to eliminate duplicates Z: 9 10.660 1.691 0.675 0.832 0.875 0.875 CA 1.141 Z: 14 19.717 1.817 0.559 0.866 1.000 0.846 CA 1.413 13 residues pruned to eliminate duplicates Z: 8 6.387 1.611 0.537 0.773 1.000 1.000 CB 0.765 Z: 12 17.167 1.774 0.451 0.867 1.000 0.727 CA 1.472 12 residues pruned to eliminate duplicates Z: 15 31.494 2.012 1.141 0.860 1.000 0.643 CB 1.437 15 residues pruned to eliminate duplicates Z: 18 37.381 2.101 0.909 0.941 0.941 0.882 CB 1.668 18 residues pruned to eliminate duplicates Z: 18 26.233 2.089 0.363 0.903 0.941 0.941 CB 1.693 18 residues pruned to eliminate duplicates Z: 8 2.096 1.329 0.727 0.436 0.714 0.429 CB 0.516 8 residues pruned to eliminate duplicates Z: 22 16.417 1.924 0.634 0.489 0.762 0.333 CB 1.512 22 residues pruned to eliminate duplicates Z: 14 11.515 1.701 0.403 0.900 1.000 0.769 CB 0.956 14 residues pruned to eliminate duplicates Z: 13 15.721 1.908 0.410 0.856 0.833 0.833 CA 1.493 12 residues pruned to eliminate duplicates Z: 7 9.764 1.740 0.663 0.787 1.000 0.667 CB 1.071 7 residues pruned to eliminate duplicates Z: 40 25.306 2.031 0.639 0.524 0.846 0.590 CB 1.405 40 residues pruned to eliminate duplicates Z: 17 24.461 2.061 0.470 0.871 0.938 0.812 CB 1.570 17 residues pruned to eliminate duplicates 6 1.551 1.406 0.701 0.100 0.600 0.200 CB 0.805 ? Z: 12 8.979 1.650 0.298 0.897 1.000 0.909 CB 0.904 12 residues pruned to eliminate duplicates Z: 11 11.327 1.755 0.507 0.827 0.900 0.800 CB 1.133 11 residues pruned to eliminate duplicates Z: 15 17.486 1.862 0.424 0.856 0.929 0.714 CA 1.400 15 residues pruned to eliminate duplicates Z: 27 20.667 1.941 0.469 0.619 1.000 0.538 CB 1.271 27 residues pruned to eliminate duplicates Z: 28 21.388 2.012 0.450 0.550 0.889 0.704 CB 1.512 28 residues pruned to eliminate duplicates Z: 11 12.414 1.787 0.577 0.835 0.800 0.800 CB 1.304 11 residues pruned to eliminate duplicates Z: 12 8.609 1.488 0.557 0.799 1.000 0.545 CB 0.863 8 residues pruned to eliminate duplicates Z: 12 12.711 1.780 0.506 0.802 0.909 0.818 CB 1.208 12 residues pruned to eliminate duplicates Z: 13 13.459 1.781 0.508 0.820 0.917 0.500 CB 1.195 13 residues pruned to eliminate duplicates Z: 15 18.140 1.964 0.650 0.815 0.857 0.571 CB 1.327 15 residues pruned to eliminate duplicates Z: 16 20.130 1.890 0.530 0.802 1.000 0.867 CA 1.381 16 residues pruned to eliminate duplicates Z: 14 21.552 1.943 0.516 0.905 1.000 0.923 CB 1.444 14 residues pruned to eliminate duplicates Z: 9 5.347 1.723 0.264 0.445 0.875 0.500 CB 1.050 6 residues pruned to eliminate duplicates Z: 8 9.589 1.523 0.715 0.704 1.000 0.857 CB 1.152 6 residues pruned to eliminate duplicates Z: 37 37.620 2.050 0.668 0.784 0.889 0.833 CB 1.606 37 residues pruned to eliminate duplicates Z: 6 7.784 1.864 0.098 0.845 1.000 0.800 CB 1.264 6 residues pruned to eliminate duplicates Z: 18 32.767 2.370 0.644 0.786 0.882 0.706 CB 1.796 18 residues pruned to eliminate duplicates Z: 12 10.204 1.580 0.679 0.786 0.818 0.636 CB 1.102 12 residues pruned to eliminate duplicates Z: 15 29.719 1.926 1.106 0.835 1.000 0.571 CA 1.467 15 residues pruned to eliminate duplicates Z: 6 7.483 1.778 0.748 0.653 1.000 0.600 N 0.934 Z: 51 24.750 2.012 0.449 0.412 0.900 0.520 CB 1.462 51 residues pruned to eliminate duplicates Z: 11 13.886 1.791 0.445 0.826 1.000 0.600 CB 1.281 11 residues pruned to eliminate duplicates Z: 18 36.848 2.354 0.822 0.858 0.941 0.529 CB 1.631 18 residues pruned to eliminate duplicates Z: 60 31.157 1.976 0.559 0.513 0.915 0.542 CB 1.421 60 residues pruned to eliminate duplicates Z: 13 20.976 1.960 0.590 0.884 1.000 0.833 CB 1.404 13 residues pruned to eliminate duplicates Z: 14 6.017 1.572 0.270 0.688 0.692 0.538 CB 1.017 14 residues pruned to eliminate duplicates Z: 12 8.024 1.633 0.260 0.754 0.909 0.545 CB 1.031 6 residues pruned to eliminate duplicates Z: 15 18.529 1.849 0.456 0.888 0.929 0.929 CA 1.427 14 residues pruned to eliminate duplicates Z: 6 3.998 1.539 -0.027 0.790 1.000 0.800 CB 0.925 Z: 13 12.181 1.775 0.338 0.853 0.917 0.750 CB 1.194 13 residues pruned to eliminate duplicates Z: 15 15.369 1.847 0.474 0.849 0.857 0.786 CA 1.305 15 residues pruned to eliminate duplicates Z: 44 28.962 2.010 0.494 0.586 0.977 0.581 CB 1.387 44 residues pruned to eliminate duplicates Z: 10 14.650 1.826 1.223 0.590 0.778 0.667 CA 1.420 15 residues pruned to eliminate duplicates Z: 10 13.755 1.839 0.468 0.761 0.889 0.667 CB 1.515 10 residues pruned to eliminate duplicates Z: 11 11.754 1.767 0.158 0.888 1.000 1.000 CB 1.309 11 residues pruned to eliminate duplicates Z: 6 8.813 1.481 1.078 0.863 1.000 0.600 CA 0.939 6 residues pruned to eliminate duplicates Z: 8 4.715 1.549 0.433 0.864 0.857 0.857 CB 0.687 8 residues pruned to eliminate duplicates Z: 8 8.256 1.648 0.511 0.759 0.857 0.857 CA 1.162 8 residues pruned to eliminate duplicates Z: 10 12.857 1.701 0.650 0.891 1.000 0.889 CB 1.098 9 residues pruned to eliminate duplicates Z: 15 32.083 1.956 1.162 0.831 1.000 0.500 CB 1.524 15 residues pruned to eliminate duplicates Z: 7 7.927 1.711 0.463 0.824 0.833 0.667 CB 1.172 7 residues pruned to eliminate duplicates Z: 33 11.027 1.733 0.259 0.531 0.719 0.469 CB 1.206 37 residues pruned to eliminate duplicates Z: 6 8.287 1.694 0.459 0.839 1.000 0.800 CB 1.119 6 residues pruned to eliminate duplicates Z: 37 26.434 1.983 0.571 0.531 0.889 0.528 CB 1.542 37 residues pruned to eliminate duplicates Z: 38 29.285 1.909 0.695 0.731 0.865 0.730 CB 1.397 38 residues pruned to eliminate duplicates Z: 18 19.106 1.777 0.623 0.763 0.941 0.706 CA 1.351 18 residues pruned to eliminate duplicates Z: 13 15.726 1.979 0.308 0.784 0.917 0.417 CB 1.489 13 residues pruned to eliminate duplicates Z: 6 4.829 1.664 0.196 0.839 0.800 0.600 CB 1.013 6 residues pruned to eliminate duplicates Z: 78 40.720 2.107 0.462 0.548 0.922 0.610 CB 1.558 78 residues pruned to eliminate duplicates Z: 7 4.730 1.594 0.050 0.534 1.000 0.333 N 1.115 7 residues pruned to eliminate duplicates Z: 12 17.432 2.168 0.530 0.605 0.909 0.545 CA 1.577 12 residues pruned to eliminate duplicates Z: 11 11.695 1.763 0.458 0.811 0.900 0.600 CB 1.220 11 residues pruned to eliminate duplicates Z: 16 24.479 1.883 0.791 0.836 1.000 0.667 CA 1.403 16 residues pruned to eliminate duplicates Z: 11 10.371 1.750 0.416 0.887 1.000 0.800 CB 0.954 11 residues pruned to eliminate duplicates Z: 10 6.695 1.787 0.423 0.647 0.667 0.556 CB 1.148 10 residues pruned to eliminate duplicates Z: 9 6.523 1.633 -0.079 0.819 1.000 0.500 CB 1.162 8 residues pruned to eliminate duplicates Z: 14 17.417 1.772 0.509 0.861 0.923 0.769 CA 1.439 14 residues pruned to eliminate duplicates Z: 14 9.703 1.701 0.268 0.849 0.923 0.846 CB 1.002 14 residues pruned to eliminate duplicates Z: 16 23.090 1.882 0.755 0.824 0.933 0.733 CA 1.460 16 residues pruned to eliminate duplicates Z: 8 2.491 1.352 0.717 0.247 0.714 0.571 N 0.760 Z: 15 22.968 2.001 0.896 0.570 0.857 0.571 CA 1.764 15 residues pruned to eliminate duplicates Z: 14 5.596 1.593 -0.017 0.450 0.923 0.538 CB 1.130 14 residues pruned to eliminate duplicates Z: 11 25.915 2.281 1.224 0.803 0.800 0.500 CA 1.550 11 residues pruned to eliminate duplicates Z: 13 12.389 1.796 0.307 0.815 1.000 0.750 CB 1.159 13 residues pruned to eliminate duplicates Z: 10 6.368 1.659 0.056 0.672 0.889 0.667 CB 1.163 10 residues pruned to eliminate duplicates Z: 18 32.016 2.118 0.828 0.885 0.941 0.824 CB 1.539 18 residues pruned to eliminate duplicates Z: 37 28.536 2.175 0.427 0.573 0.944 0.472 CB 1.511 37 residues pruned to eliminate duplicates Z: 12 13.609 1.733 0.390 0.853 1.000 0.818 CA 1.259 12 residues pruned to eliminate duplicates Z: 26 19.427 2.025 0.617 0.425 0.840 0.400 CB 1.528 26 residues pruned to eliminate duplicates Z: 11 6.819 1.588 0.100 0.868 1.000 0.800 CA 0.903 10 residues pruned to eliminate duplicates Z: 9 4.008 1.622 0.080 0.596 0.875 0.625 CB 0.843 Z: 7 8.164 1.682 0.442 0.662 0.833 0.833 CB 1.419 7 residues pruned to eliminate duplicates Z: 49 28.082 2.096 0.554 0.515 0.896 0.562 CB 1.369 49 residues pruned to eliminate duplicates Z: 14 18.246 1.862 0.446 0.888 0.923 0.462 CA 1.467 14 residues pruned to eliminate duplicates Z: 11 20.584 1.868 0.876 0.904 0.900 0.600 CB 1.470 11 residues pruned to eliminate duplicates Z: 7 3.913 1.628 0.438 0.371 0.833 0.833 CB 0.940 Z: 7 3.392 1.626 0.215 0.452 0.667 0.500 N 1.104 Using tripeptides from previous cycle as seeds Z: 14 20.284 1.937 0.553 0.828 0.923 0.692 CB 1.526 15 residues pruned to eliminate duplicates Z: 14 18.688 1.941 0.465 0.819 0.923 0.846 CA 1.497 14 residues pruned to eliminate duplicates Z: 17 18.311 1.908 0.482 0.679 0.938 0.500 CA 1.465 17 residues pruned to eliminate duplicates Z: 18 15.868 1.868 0.509 0.686 0.824 0.765 CB 1.398 18 residues pruned to eliminate duplicates Z: 18 17.202 1.870 0.537 0.734 0.882 0.647 CB 1.332 18 residues pruned to eliminate duplicates Z: 15 21.539 2.014 0.535 0.799 0.929 0.714 CB 1.544 16 residues pruned to eliminate duplicates Z: 15 17.050 1.911 0.563 0.813 0.857 0.429 CA 1.356 15 residues pruned to eliminate duplicates Z: 16 18.519 1.954 0.536 0.708 0.867 0.533 CB 1.522 16 residues pruned to eliminate duplicates Z: 34 40.451 2.109 0.818 0.772 0.970 0.697 CA 1.489 31 residues pruned to eliminate duplicates Z: 15 17.297 1.902 0.432 0.865 0.929 0.714 CA 1.339 15 residues pruned to eliminate duplicates Z: 34 44.900 2.131 0.894 0.768 1.000 0.697 CA 1.528 34 residues pruned to eliminate duplicates Z: 16 20.066 1.926 0.518 0.731 1.000 0.600 CA 1.440 15 residues pruned to eliminate duplicates Z: 19 33.641 2.170 0.965 0.834 0.944 0.667 CA 1.477 19 residues pruned to eliminate duplicates Z: 34 46.054 2.139 0.971 0.756 0.970 0.667 CA 1.562 34 residues pruned to eliminate duplicates Z: 35 40.569 2.101 0.877 0.756 0.941 0.676 CA 1.492 35 residues pruned to eliminate duplicates Z: 36 39.550 2.076 0.828 0.753 0.943 0.600 CA 1.491 36 residues pruned to eliminate duplicates Z: 34 42.681 2.132 0.842 0.766 0.970 0.576 CA 1.541 35 residues pruned to eliminate duplicates Z: 18 43.029 2.211 1.329 0.899 1.000 0.588 CA 1.448 18 residues pruned to eliminate duplicates Z: 36 40.123 2.059 0.905 0.731 0.943 0.457 CA 1.489 36 residues pruned to eliminate duplicates Z: 35 42.933 2.095 0.908 0.741 0.971 0.618 CA 1.529 36 residues pruned to eliminate duplicates Z: 17 47.102 2.275 1.290 0.911 1.000 0.500 CA 1.601 17 residues pruned to eliminate duplicates Z: 35 39.653 2.092 0.867 0.738 0.912 0.559 CA 1.543 35 residues pruned to eliminate duplicates Z: 34 38.936 2.125 0.897 0.763 0.879 0.606 CB 1.514 34 residues pruned to eliminate duplicates Z: 34 40.271 2.115 0.855 0.750 0.939 0.455 CA 1.521 34 residues pruned to eliminate duplicates Z: 33 44.274 2.149 0.904 0.755 0.969 0.438 CB 1.573 33 residues pruned to eliminate duplicates Z: 34 40.791 2.102 0.819 0.755 0.970 0.424 CA 1.525 34 residues pruned to eliminate duplicates Z: 18 41.360 2.241 1.409 0.882 0.882 0.529 CA 1.523 18 residues pruned to eliminate duplicates Z: 35 41.014 2.087 0.863 0.761 0.941 0.559 CA 1.525 35 residues pruned to eliminate duplicates Z: 35 39.529 2.097 0.845 0.752 0.912 0.588 CA 1.535 35 residues pruned to eliminate duplicates Z: 21 38.172 2.091 1.234 0.798 0.950 0.300 CA 1.482 21 residues pruned to eliminate duplicates Z: 8 5.636 1.612 0.480 0.843 0.857 0.857 CB 0.775 8 residues pruned to eliminate duplicates Z: 10 10.808 1.633 0.533 0.869 1.000 0.889 CA 1.051 10 residues pruned to eliminate duplicates Z: 10 6.511 1.629 0.533 0.638 0.778 0.667 CA 0.982 10 residues pruned to eliminate duplicates Z: 13 7.194 1.580 0.674 0.521 0.750 0.583 CB 1.026 8 residues pruned to eliminate duplicates Z: 10 12.236 1.706 0.632 0.861 1.000 0.778 CB 1.077 10 residues pruned to eliminate duplicates Z: 13 7.272 1.590 0.479 0.626 0.833 0.500 CB 0.951 13 residues pruned to eliminate duplicates Z: 10 10.612 1.693 0.517 0.863 0.889 0.556 CA 1.137 10 residues pruned to eliminate duplicates Z: 7 6.350 1.679 0.333 0.725 1.000 0.667 CA 0.945 7 residues pruned to eliminate duplicates Z: 11 11.554 1.615 0.892 0.787 1.000 0.900 CB 0.930 11 residues pruned to eliminate duplicates Z: 7 17.326 2.009 1.047 0.639 1.000 0.667 CB 1.509 7 residues pruned to eliminate duplicates Z: 7 10.947 2.003 0.724 0.612 0.833 0.667 CB 1.397 7 residues pruned to eliminate duplicates Z: 7 11.269 2.002 0.973 0.618 0.833 0.833 CB 1.250 7 residues pruned to eliminate duplicates Z: 6 15.889 2.007 1.131 0.524 1.000 0.600 N 1.623 6 residues pruned to eliminate duplicates Z: 89 42.625 2.099 0.543 0.521 0.932 0.489 CB 1.475 89 residues pruned to eliminate duplicates Z: 92 46.778 2.101 0.633 0.540 0.912 0.582 CB 1.506 92 residues pruned to eliminate duplicates Z: 94 42.697 2.090 0.544 0.541 0.892 0.548 CB 1.477 94 residues pruned to eliminate duplicates Z: 10 8.031 1.940 0.483 0.571 1.000 0.778 CB 0.869 10 residues pruned to eliminate duplicates Z: 86 47.561 2.090 0.651 0.579 0.953 0.624 CB 1.455 86 residues pruned to eliminate duplicates Z: 6 2.954 1.731 0.002 0.232 0.800 0.400 O 1.301 6 residues pruned to eliminate duplicates Z: 87 43.356 2.102 0.535 0.574 0.919 0.640 CB 1.469 87 residues pruned to eliminate duplicates Z: 7 9.799 2.016 0.408 0.755 1.000 1.000 CB 1.124 7 residues pruned to eliminate duplicates Z: 8 6.590 1.799 0.551 0.632 0.857 0.857 CB 0.920 8 residues pruned to eliminate duplicates Z: 10 5.164 1.824 0.352 0.543 0.889 0.778 CB 0.753 10 residues pruned to eliminate duplicates Z: 35 33.013 2.282 0.586 0.609 0.912 0.588 CB 1.546 35 residues pruned to eliminate duplicates Z: 73 43.770 2.131 0.627 0.538 0.931 0.569 CB 1.540 73 residues pruned to eliminate duplicates Z: 81 46.116 2.112 0.601 0.588 0.925 0.663 CB 1.515 81 residues pruned to eliminate duplicates Z: 59 40.445 2.144 0.605 0.633 0.914 0.603 CB 1.491 59 residues pruned to eliminate duplicates Z: 26 33.272 2.280 0.652 0.678 1.000 0.600 CB 1.499 26 residues pruned to eliminate duplicates Z: 46 33.546 2.185 0.465 0.596 0.911 0.578 CB 1.564 46 residues pruned to eliminate duplicates Z: 88 49.037 2.105 0.634 0.605 0.943 0.586 CB 1.468 88 residues pruned to eliminate duplicates Z: 80 44.610 2.160 0.577 0.562 0.911 0.595 CB 1.522 80 residues pruned to eliminate duplicates Z: 84 43.432 2.126 0.564 0.545 0.916 0.627 CB 1.499 84 residues pruned to eliminate duplicates Z: 76 42.712 2.136 0.523 0.563 0.907 0.507 CB 1.573 76 residues pruned to eliminate duplicates Z: 74 48.812 2.141 0.609 0.563 0.973 0.644 CB 1.604 74 residues pruned to eliminate duplicates Z: 94 44.894 2.062 0.535 0.549 0.946 0.624 CB 1.482 94 residues pruned to eliminate duplicates Z: 74 47.305 2.165 0.517 0.558 0.986 0.658 CB 1.615 74 residues pruned to eliminate duplicates Z: 58 34.716 2.065 0.562 0.569 0.912 0.649 CB 1.461 58 residues pruned to eliminate duplicates Z: 79 46.407 2.139 0.540 0.569 0.923 0.590 CB 1.617 79 residues pruned to eliminate duplicates Z: 26 21.662 2.254 0.374 0.485 0.920 0.600 CB 1.543 26 residues pruned to eliminate duplicates Z: 77 43.631 2.135 0.503 0.551 0.921 0.566 CB 1.611 77 residues pruned to eliminate duplicates Z: 50 38.611 2.175 0.537 0.607 0.959 0.673 CA 1.554 50 residues pruned to eliminate duplicates Z: 75 44.167 2.149 0.527 0.569 0.905 0.568 CB 1.615 75 residues pruned to eliminate duplicates Z: 77 45.675 2.138 0.530 0.600 0.908 0.539 CB 1.603 77 residues pruned to eliminate duplicates Z: 78 43.491 2.129 0.495 0.550 0.935 0.610 CB 1.587 78 residues pruned to eliminate duplicates Z: 62 33.805 2.044 0.518 0.480 0.951 0.492 CB 1.496 62 residues pruned to eliminate duplicates Z: 54 30.060 2.053 0.554 0.472 0.887 0.509 CB 1.502 54 residues pruned to eliminate duplicates Z: 75 42.732 2.128 0.527 0.547 0.905 0.608 CB 1.612 75 residues pruned to eliminate duplicates Z: 56 36.049 2.033 0.598 0.533 0.964 0.582 CB 1.503 56 residues pruned to eliminate duplicates Z: 60 32.199 2.007 0.575 0.479 0.898 0.576 CB 1.508 60 residues pruned to eliminate duplicates Z: 21 15.507 1.866 0.584 0.459 0.900 0.500 CB 1.360 21 residues pruned to eliminate duplicates Z: 60 34.660 2.041 0.620 0.505 0.915 0.525 CB 1.484 60 residues pruned to eliminate duplicates Z: 55 37.394 2.148 0.548 0.570 0.907 0.667 CB 1.576 55 residues pruned to eliminate duplicates Z: 89 46.035 2.095 0.563 0.580 0.943 0.614 CB 1.472 89 residues pruned to eliminate duplicates Z: 55 37.103 2.080 0.562 0.544 0.944 0.537 CB 1.576 55 residues pruned to eliminate duplicates Z: 88 47.768 2.112 0.614 0.581 0.920 0.690 CB 1.512 88 residues pruned to eliminate duplicates Z: 72 44.540 2.181 0.590 0.568 0.873 0.648 CB 1.634 72 residues pruned to eliminate duplicates Z: 78 40.668 2.122 0.524 0.531 0.922 0.636 CB 1.506 78 residues pruned to eliminate duplicates Z: 88 46.811 2.099 0.585 0.574 0.920 0.690 CB 1.527 88 residues pruned to eliminate duplicates Z: 56 37.746 2.053 0.699 0.528 0.964 0.545 CB 1.474 56 residues pruned to eliminate duplicates Z: 88 49.966 2.090 0.596 0.598 0.977 0.621 CB 1.497 88 residues pruned to eliminate duplicates Z: 48 29.144 2.002 0.512 0.576 0.915 0.553 CB 1.427 48 residues pruned to eliminate duplicates Z: 56 35.070 2.041 0.557 0.526 0.945 0.545 CB 1.535 56 residues pruned to eliminate duplicates Z: 42 27.012 2.056 0.476 0.591 0.878 0.561 CB 1.451 42 residues pruned to eliminate duplicates Z: 20 17.548 1.915 0.515 0.730 0.895 0.684 CB 1.260 20 residues pruned to eliminate duplicates Z: 80 40.997 2.084 0.600 0.555 0.873 0.595 CB 1.501 80 residues pruned to eliminate duplicates Z: 45 29.684 1.992 0.644 0.554 0.909 0.568 CB 1.426 45 residues pruned to eliminate duplicates Z: 47 33.428 2.019 0.682 0.619 0.913 0.609 CB 1.420 47 residues pruned to eliminate duplicates Z: 46 35.952 2.030 0.752 0.642 0.956 0.578 CB 1.381 46 residues pruned to eliminate duplicates Z: 12 25.902 2.057 0.804 0.939 1.000 0.909 CB 1.463 12 residues pruned to eliminate duplicates Z: 45 29.907 1.988 0.593 0.536 0.932 0.568 CB 1.474 45 residues pruned to eliminate duplicates Z: 78 40.859 2.102 0.555 0.536 0.909 0.610 CB 1.513 78 residues pruned to eliminate duplicates Z: 43 32.197 2.046 0.627 0.597 0.929 0.571 CB 1.466 43 residues pruned to eliminate duplicates Z: 44 31.586 2.015 0.619 0.569 0.953 0.605 CB 1.449 44 residues pruned to eliminate duplicates Z: 46 28.680 2.015 0.548 0.545 0.911 0.511 CB 1.440 46 residues pruned to eliminate duplicates Z: 31 25.296 1.984 0.560 0.488 0.967 0.533 CB 1.561 31 residues pruned to eliminate duplicates Z: 31 20.679 1.985 0.576 0.476 0.800 0.567 CB 1.545 31 residues pruned to eliminate duplicates Z: 16 14.874 2.130 0.381 0.355 1.000 0.467 CB 1.526 16 residues pruned to eliminate duplicates Z: 43 32.052 2.029 0.610 0.599 0.952 0.571 CB 1.446 43 residues pruned to eliminate duplicates Z: 33 27.672 2.013 0.623 0.579 0.938 0.656 CB 1.480 33 residues pruned to eliminate duplicates Z: 7 5.971 1.699 0.692 0.263 0.833 0.167 CA 1.333 Z: 7 8.576 1.919 0.696 0.436 0.833 0.333 CA 1.380 6 residues pruned to eliminate duplicates Z: 9 8.458 1.775 0.266 0.375 1.000 0.500 CA 1.521 9 residues pruned to eliminate duplicates Z: 46 34.537 2.007 0.650 0.653 0.978 0.600 CB 1.380 37 residues pruned to eliminate duplicates Z: 6 9.384 1.651 0.717 0.806 0.800 0.400 C 1.416 6 residues pruned to eliminate duplicates Z: 43 32.614 2.024 0.568 0.626 0.976 0.714 CB 1.443 43 residues pruned to eliminate duplicates Z: 9 8.803 2.066 0.525 0.538 0.750 0.500 CB 1.269 9 residues pruned to eliminate duplicates Z: 42 36.707 2.056 0.769 0.644 0.951 0.659 CB 1.448 42 residues pruned to eliminate duplicates Z: 46 31.149 1.985 0.726 0.603 0.889 0.622 CB 1.383 45 residues pruned to eliminate duplicates Z: 13 15.855 1.789 0.618 0.812 1.000 0.667 CB 1.205 13 residues pruned to eliminate duplicates Z: 25 30.926 1.982 0.846 0.662 0.917 0.708 CB 1.619 25 residues pruned to eliminate duplicates Z: 44 30.618 2.028 0.504 0.597 0.977 0.628 CB 1.428 44 residues pruned to eliminate duplicates Z: 46 30.939 1.981 0.697 0.644 0.889 0.667 CB 1.349 46 residues pruned to eliminate duplicates Z: 15 12.785 1.857 0.400 0.498 0.929 0.643 CB 1.418 15 residues pruned to eliminate duplicates Z: 47 27.836 1.950 0.592 0.590 0.891 0.587 CB 1.360 47 residues pruned to eliminate duplicates Z: 47 37.349 2.031 0.785 0.654 0.935 0.609 CB 1.408 47 residues pruned to eliminate duplicates Z: 7 7.209 1.560 0.830 0.714 1.000 0.667 CB 0.849 7 residues pruned to eliminate duplicates Z: 29 27.585 2.045 0.711 0.586 0.964 0.750 CB 1.422 29 residues pruned to eliminate duplicates Z: 47 30.001 1.984 0.602 0.637 0.913 0.543 CB 1.340 47 residues pruned to eliminate duplicates Z: 17 16.016 1.894 0.569 0.689 0.938 0.812 CB 1.209 17 residues pruned to eliminate duplicates Z: 12 6.539 1.675 0.347 0.504 0.727 0.455 CB 1.197 12 residues pruned to eliminate duplicates Z: 14 10.700 1.790 0.458 0.611 0.846 0.538 CB 1.210 14 residues pruned to eliminate duplicates Z: 16 9.623 1.795 0.293 0.580 0.867 0.733 CB 1.144 16 residues pruned to eliminate duplicates Z: 14 7.035 1.700 0.480 0.631 0.692 0.692 CB 0.990 14 residues pruned to eliminate duplicates Z: 9 7.658 1.832 0.182 0.515 0.875 0.500 CA 1.408 9 residues pruned to eliminate duplicates Z: 13 7.589 1.757 0.272 0.582 0.833 0.500 CB 1.088 13 residues pruned to eliminate duplicates Z: 13 13.051 1.805 0.460 0.655 0.917 0.583 CB 1.350 13 residues pruned to eliminate duplicates Z: 7 3.864 1.799 0.865 0.470 0.500 0.167 CB 0.970 7 residues pruned to eliminate duplicates Z: 13 5.408 1.677 0.275 0.440 0.667 0.333 CB 1.165 13 residues pruned to eliminate duplicates Z: 27 15.962 1.835 0.383 0.664 0.885 0.500 CB 1.198 27 residues pruned to eliminate duplicates Z: 34 17.498 1.743 0.506 0.608 0.848 0.606 CB 1.234 40 residues pruned to eliminate duplicates Z: 11 10.545 1.792 0.397 0.720 0.900 0.600 CB 1.213 11 residues pruned to eliminate duplicates Z: 29 15.188 1.821 0.275 0.683 0.929 0.571 CB 1.125 29 residues pruned to eliminate duplicates Z: 28 18.719 1.850 0.352 0.701 0.963 0.630 CB 1.246 28 residues pruned to eliminate duplicates Z: 6 6.040 1.697 0.135 0.862 1.000 0.800 CB 1.030 6 residues pruned to eliminate duplicates Z: 27 16.122 1.780 0.377 0.683 0.962 0.500 CB 1.134 27 residues pruned to eliminate duplicates Z: 30 19.219 1.834 0.393 0.690 0.966 0.690 CB 1.215 29 residues pruned to eliminate duplicates Z: 16 18.840 1.901 0.559 0.797 1.000 0.533 CB 1.266 16 residues pruned to eliminate duplicates Z: 23 19.632 1.797 0.636 0.711 0.955 0.545 CB 1.232 23 residues pruned to eliminate duplicates Z: 30 16.372 1.764 0.470 0.669 0.862 0.552 CB 1.164 30 residues pruned to eliminate duplicates Z: 28 15.467 1.781 0.430 0.667 0.926 0.630 CB 1.081 28 residues pruned to eliminate duplicates Z: 30 17.330 1.819 0.436 0.640 0.897 0.655 CB 1.206 30 residues pruned to eliminate duplicates Z: 25 14.867 1.821 0.319 0.621 0.875 0.458 CB 1.288 25 residues pruned to eliminate duplicates Z: 28 19.835 1.850 0.401 0.721 0.963 0.593 CB 1.252 29 residues pruned to eliminate duplicates Z: 11 17.317 1.896 0.568 0.895 1.000 0.800 CB 1.321 11 residues pruned to eliminate duplicates Z: 28 19.957 1.853 0.533 0.701 0.926 0.444 CB 1.216 28 residues pruned to eliminate duplicates Z: 32 18.303 1.789 0.478 0.628 0.903 0.516 CB 1.219 32 residues pruned to eliminate duplicates Z: 83 46.078 1.954 0.563 0.715 0.939 0.659 CB 1.461 107 residues pruned to eliminate duplicates Z: 13 11.435 1.749 0.401 0.775 0.917 0.833 CB 1.153 13 residues pruned to eliminate duplicates Z: 58 44.506 2.005 0.557 0.761 0.947 0.789 CB 1.580 58 residues pruned to eliminate duplicates Z: 79 45.441 1.967 0.542 0.738 0.923 0.679 CB 1.484 78 residues pruned to eliminate duplicates Z: 13 13.181 1.753 0.335 0.898 1.000 0.667 CB 1.163 13 residues pruned to eliminate duplicates Z: 41 19.616 1.775 0.481 0.687 0.850 0.650 CB 1.169 41 residues pruned to eliminate duplicates Z: 70 37.872 1.879 0.524 0.716 0.957 0.623 CB 1.370 70 residues pruned to eliminate duplicates Z: 54 36.898 1.970 0.506 0.763 0.943 0.736 CB 1.434 54 residues pruned to eliminate duplicates Z: 20 10.497 1.654 0.471 0.516 0.842 0.632 CB 1.157 20 residues pruned to eliminate duplicates Z: 40 20.838 1.798 0.495 0.665 0.872 0.513 CB 1.222 39 residues pruned to eliminate duplicates Z: 11 10.166 1.868 0.537 0.726 0.900 0.600 CB 1.015 4 residues pruned to eliminate duplicates Z: 12 9.916 1.799 0.575 0.762 0.727 0.545 CB 1.150 12 residues pruned to eliminate duplicates Z: 11 11.458 1.888 0.624 0.775 0.800 0.500 CB 1.159 11 residues pruned to eliminate duplicates Z: 13 6.617 1.879 0.334 0.585 0.750 0.417 CB 0.937 13 residues pruned to eliminate duplicates Z: 14 8.485 1.828 0.472 0.643 0.923 0.538 CB 0.829 15 residues pruned to eliminate duplicates Z: 12 15.604 1.796 0.676 0.785 0.909 0.636 CA 1.338 13 residues pruned to eliminate duplicates Z: 12 14.711 1.824 0.582 0.794 0.909 0.727 CA 1.307 12 residues pruned to eliminate duplicates Z: 106 48.348 1.944 0.641 0.699 0.924 0.571 CB 1.335 99 residues pruned to eliminate duplicates Z: 12 13.229 1.814 0.412 0.835 0.909 0.636 CA 1.284 12 residues pruned to eliminate duplicates Z: 59 46.483 2.077 0.678 0.748 0.931 0.707 CB 1.506 59 residues pruned to eliminate duplicates Z: 58 48.059 2.129 0.630 0.780 0.912 0.684 CB 1.571 58 residues pruned to eliminate duplicates Z: 59 47.423 2.099 0.655 0.761 0.914 0.707 CB 1.556 59 residues pruned to eliminate duplicates Z: 67 48.004 2.066 0.673 0.766 0.924 0.758 CB 1.461 67 residues pruned to eliminate duplicates Z: 18 30.983 2.218 0.681 0.891 0.882 0.765 CB 1.642 18 residues pruned to eliminate duplicates Z: 53 52.840 2.133 0.732 0.818 0.942 0.712 CB 1.598 53 residues pruned to eliminate duplicates Z: 19 34.294 2.140 1.035 0.910 0.889 0.444 CB 1.481 19 residues pruned to eliminate duplicates Z: 53 50.549 2.126 0.692 0.825 0.923 0.808 CB 1.593 53 residues pruned to eliminate duplicates Z: 32 39.572 2.119 0.632 0.788 0.968 0.742 CA 1.650 32 residues pruned to eliminate duplicates Z: 52 52.107 2.121 0.817 0.831 0.941 0.686 CB 1.512 52 residues pruned to eliminate duplicates Z: 54 45.078 2.112 0.609 0.790 0.906 0.660 CB 1.560 54 residues pruned to eliminate duplicates Z: 58 50.735 2.119 0.737 0.773 0.930 0.754 CB 1.543 58 residues pruned to eliminate duplicates Z: 59 47.074 2.078 0.738 0.756 0.914 0.638 CB 1.491 59 residues pruned to eliminate duplicates Z: 59 44.727 2.088 0.582 0.759 0.914 0.672 CB 1.546 59 residues pruned to eliminate duplicates Z: 53 48.225 2.104 0.736 0.793 0.904 0.712 CB 1.566 53 residues pruned to eliminate duplicates Z: 59 47.235 2.091 0.631 0.747 0.914 0.655 CB 1.596 59 residues pruned to eliminate duplicates Z: 78 41.851 2.010 0.563 0.721 0.896 0.571 CB 1.388 78 residues pruned to eliminate duplicates Z: 51 44.253 2.109 0.581 0.813 0.900 0.680 CB 1.589 51 residues pruned to eliminate duplicates Z: 103 42.367 1.927 0.654 0.667 0.863 0.529 CB 1.307 103 residues pruned to eliminate duplicates Z: 54 54.671 2.125 0.795 0.792 0.943 0.755 CB 1.615 54 residues pruned to eliminate duplicates Z: 51 57.933 2.134 0.847 0.827 0.960 0.700 CB 1.632 51 residues pruned to eliminate duplicates Z: 57 50.577 2.130 0.692 0.763 0.946 0.607 CB 1.570 57 residues pruned to eliminate duplicates Z: 54 47.102 2.085 0.729 0.761 0.925 0.585 CB 1.539 54 residues pruned to eliminate duplicates Z: 60 50.676 2.099 0.720 0.749 0.932 0.746 CB 1.569 60 residues pruned to eliminate duplicates Z: 52 55.507 2.123 0.835 0.816 0.961 0.647 CB 1.577 52 residues pruned to eliminate duplicates Z: 17 22.681 1.847 0.833 0.802 1.000 0.688 CA 1.287 17 residues pruned to eliminate duplicates Z: 58 51.556 2.115 0.744 0.780 0.947 0.649 CB 1.527 58 residues pruned to eliminate duplicates Z: 59 46.026 2.073 0.650 0.748 0.931 0.621 CB 1.521 59 residues pruned to eliminate duplicates Z: 54 56.913 2.106 0.882 0.797 0.943 0.642 CB 1.612 54 residues pruned to eliminate duplicates Z: 65 45.387 2.073 0.700 0.722 0.891 0.594 CB 1.479 65 residues pruned to eliminate duplicates Z: 58 51.776 2.117 0.808 0.777 0.947 0.579 CB 1.482 58 residues pruned to eliminate duplicates Z: 53 56.561 2.123 0.823 0.809 0.962 0.712 CB 1.611 53 residues pruned to eliminate duplicates Z: 59 50.048 2.093 0.713 0.750 0.931 0.621 CB 1.575 59 residues pruned to eliminate duplicates Z: 60 49.052 2.084 0.766 0.736 0.898 0.576 CB 1.562 60 residues pruned to eliminate duplicates Z: 59 49.425 2.103 0.764 0.765 0.914 0.603 CB 1.514 59 residues pruned to eliminate duplicates Z: 53 56.899 2.134 0.805 0.826 0.962 0.654 CB 1.607 53 residues pruned to eliminate duplicates Z: 54 50.748 2.104 0.754 0.799 0.925 0.491 CB 1.573 54 residues pruned to eliminate duplicates Z: 56 48.145 2.087 0.700 0.781 0.927 0.709 CB 1.540 56 residues pruned to eliminate duplicates Z: 53 57.768 2.137 0.833 0.821 0.962 0.615 CB 1.609 53 residues pruned to eliminate duplicates Z: 58 55.253 2.118 0.847 0.772 0.947 0.614 CB 1.553 58 residues pruned to eliminate duplicates Z: 53 60.387 2.137 0.962 0.825 0.942 0.654 CB 1.600 53 residues pruned to eliminate duplicates Z: 18 28.954 2.102 0.661 0.918 0.941 0.824 CB 1.506 18 residues pruned to eliminate duplicates Z: 57 57.840 2.127 0.949 0.786 0.946 0.589 CB 1.532 58 residues pruned to eliminate duplicates Z: 17 33.468 2.146 0.991 0.916 0.875 0.750 CB 1.580 17 residues pruned to eliminate duplicates Z: 51 52.636 2.120 0.833 0.817 0.920 0.600 CB 1.581 51 residues pruned to eliminate duplicates Z: 53 53.199 2.109 0.926 0.782 0.923 0.635 CB 1.534 53 residues pruned to eliminate duplicates Z: 66 51.563 2.069 0.784 0.759 0.938 0.554 CB 1.467 66 residues pruned to eliminate duplicates Z: 54 55.622 2.122 0.922 0.806 0.925 0.604 CB 1.552 54 residues pruned to eliminate duplicates Z: 106 53.633 1.965 0.790 0.719 0.905 0.543 CB 1.349 106 residues pruned to eliminate duplicates Z: 18 37.109 2.114 0.870 0.928 1.000 0.706 CB 1.595 18 residues pruned to eliminate duplicates Z: 59 53.678 2.098 0.810 0.763 0.931 0.621 CB 1.579 59 residues pruned to eliminate duplicates Z: 67 49.544 2.053 0.792 0.754 0.924 0.576 CB 1.430 67 residues pruned to eliminate duplicates Z: 8 2.474 1.459 0.752 0.128 0.571 0.286 CB 1.019 2 residues pruned to eliminate duplicates 244 residues left after pruning, divided into chains as follows: A: 34 B: 10 C: 75 D: 18 E: 107 CC for partial structure against native data = 38.45 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.457, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.513, Connect. = 0.750 for dens.mod. cycle 2 = 0.300, Contrast = 0.603, Connect. = 0.781 for dens.mod. cycle 3 = 0.300, Contrast = 0.607, Connect. = 0.781 for dens.mod. cycle 4 = 0.300, Contrast = 0.612, Connect. = 0.782 for dens.mod. cycle 5 = 0.300, Contrast = 0.616, Connect. = 0.783 for dens.mod. cycle 6 = 0.300, Contrast = 0.619, Connect. = 0.784 for dens.mod. cycle 7 = 0.300, Contrast = 0.622, Connect. = 0.785 for dens.mod. cycle 8 = 0.300, Contrast = 0.624, Connect. = 0.785 for dens.mod. cycle 9 = 0.300, Contrast = 0.625, Connect. = 0.785 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1377 peaks > 0.5 sigma used to seed fragment search Space for about 359 unique residues taking solvent into account 296 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 33.323 2.348 0.561 0.816 1.000 0.529 CB 1.675 B: 19 32.964 2.301 0.684 0.775 0.944 0.611 CB 1.665 19 residues pruned to eliminate duplicates C: 18 29.278 2.251 0.616 0.775 0.941 0.765 CB 1.627 18 residues pruned to eliminate duplicates D: 16 38.030 2.518 0.493 0.849 1.000 0.733 CB 1.935 16 residues pruned to eliminate duplicates E: 17 47.584 2.322 1.214 0.944 1.000 0.812 CA 1.603 F: 60 33.589 2.026 0.547 0.497 0.966 0.542 CB 1.448 G: 17 31.599 2.049 1.052 0.858 0.875 0.500 CB 1.582 H: 18 38.958 2.400 0.637 0.813 1.000 0.706 CB 1.832 18 residues pruned to eliminate duplicates I: 34 27.093 2.037 0.683 0.530 0.848 0.364 CB 1.574 34 residues pruned to eliminate duplicates J: 17 30.892 2.163 0.572 0.934 1.000 0.812 CB 1.585 17 residues pruned to eliminate duplicates K: 17 31.611 2.247 0.549 0.936 1.000 0.812 CA 1.581 17 residues pruned to eliminate duplicates L: 19 27.091 2.018 0.592 0.908 1.000 0.500 CB 1.411 19 residues pruned to eliminate duplicates M: 20 27.972 2.202 0.659 0.694 0.947 0.526 CB 1.553 20 residues pruned to eliminate duplicates N: 17 27.926 2.236 0.371 0.918 1.000 0.625 CA 1.606 17 residues pruned to eliminate duplicates O: 18 37.241 2.219 0.977 0.921 1.000 0.765 CA 1.449 18 residues pruned to eliminate duplicates P: 18 31.111 2.111 0.786 0.908 0.882 0.882 CB 1.611 Q: 16 43.395 2.352 1.004 0.950 1.000 1.000 CA 1.640 16 residues pruned to eliminate duplicates R: 17 34.643 2.470 0.431 0.804 1.000 0.750 CB 1.879 17 residues pruned to eliminate duplicates S: 19 37.051 2.333 0.732 0.784 1.000 0.722 CB 1.684 18 residues pruned to eliminate duplicates T: 19 29.127 2.118 0.586 0.913 1.000 0.333 CB 1.447 18 residues pruned to eliminate duplicates U: 16 31.839 2.090 0.711 0.930 1.000 0.933 CB 1.608 16 residues pruned to eliminate duplicates V: 13 9.657 1.930 0.230 0.515 0.833 0.583 CB 1.389 W: 9 14.533 1.871 1.564 0.542 0.750 0.750 CB 1.371 X: 18 39.305 2.213 1.043 0.935 1.000 0.941 CA 1.469 18 residues pruned to eliminate duplicates Y: 17 48.184 2.290 1.359 0.936 1.000 0.500 CA 1.553 17 residues pruned to eliminate duplicates Z: 18 43.541 2.238 1.224 0.926 1.000 0.706 CA 1.488 18 residues pruned to eliminate duplicates Z: 18 43.049 2.225 1.300 0.936 0.941 0.765 CA 1.510 18 residues pruned to eliminate duplicates Z: 18 29.425 2.064 0.656 0.923 1.000 0.706 CB 1.467 16 residues pruned to eliminate duplicates Z: 18 33.396 2.272 0.531 0.819 1.000 0.588 CA 1.767 19 residues pruned to eliminate duplicates Z: 14 20.690 1.914 0.663 0.854 1.000 0.769 CB 1.332 14 residues pruned to eliminate duplicates Z: 17 44.770 2.319 1.214 0.926 0.938 0.875 CA 1.631 17 residues pruned to eliminate duplicates Z: 15 22.714 1.897 0.596 0.865 1.000 0.786 CA 1.469 15 residues pruned to eliminate duplicates Z: 17 35.950 2.228 1.068 0.901 0.875 0.438 CA 1.591 17 residues pruned to eliminate duplicates Z: 17 32.993 2.397 0.401 0.857 1.000 0.875 CB 1.810 17 residues pruned to eliminate duplicates Z: 18 14.737 2.038 0.526 0.448 1.000 0.647 CB 1.213 18 residues pruned to eliminate duplicates Z: 18 32.226 2.103 0.722 0.900 0.941 0.882 CB 1.638 18 residues pruned to eliminate duplicates Z: 17 30.287 2.129 0.711 0.920 0.938 0.812 CB 1.561 17 residues pruned to eliminate duplicates Z: 12 16.475 1.923 0.497 0.813 1.000 0.727 CB 1.315 11 residues pruned to eliminate duplicates Z: 17 38.437 2.476 0.538 0.821 1.000 0.812 CA 1.910 17 residues pruned to eliminate duplicates Z: 13 18.045 1.762 0.647 0.867 1.000 0.500 CB 1.313 Z: 17 36.093 2.294 0.866 0.920 1.000 0.812 CA 1.485 17 residues pruned to eliminate duplicates Z: 17 36.327 2.336 0.900 0.916 0.938 0.812 CA 1.541 17 residues pruned to eliminate duplicates Z: 18 31.268 2.403 0.490 0.801 0.882 0.765 CB 1.844 18 residues pruned to eliminate duplicates Z: 24 26.277 1.975 0.755 0.700 0.826 0.609 CB 1.594 24 residues pruned to eliminate duplicates Z: 16 24.243 1.920 0.624 0.860 1.000 0.933 CB 1.476 Z: 12 11.367 1.773 0.412 0.838 0.909 0.636 CA 1.125 Z: 14 22.286 1.903 0.646 0.905 1.000 0.769 CB 1.405 14 residues pruned to eliminate duplicates Z: 14 18.126 1.900 0.600 0.861 0.923 0.615 CB 1.317 14 residues pruned to eliminate duplicates Z: 17 38.064 2.344 0.762 0.838 1.000 0.750 CB 1.721 17 residues pruned to eliminate duplicates Z: 19 32.041 2.322 0.353 0.830 1.000 0.667 CB 1.807 18 residues pruned to eliminate duplicates Z: 9 14.335 1.927 0.885 0.538 0.875 0.625 N 1.537 13 residues pruned to eliminate duplicates Z: 44 32.844 2.037 0.742 0.595 0.930 0.605 CB 1.385 44 residues pruned to eliminate duplicates Z: 10 8.054 1.786 0.292 0.500 0.778 0.444 CA 1.495 9 residues pruned to eliminate duplicates Z: 8 9.534 2.030 0.089 0.848 0.857 0.714 CB 1.411 8 residues pruned to eliminate duplicates Z: 35 42.929 2.108 0.697 0.780 1.000 0.588 CB 1.607 36 residues pruned to eliminate duplicates Z: 15 18.058 1.936 0.578 0.857 0.929 0.643 CB 1.254 15 residues pruned to eliminate duplicates Z: 18 24.279 2.040 0.350 0.897 0.941 0.882 CB 1.627 18 residues pruned to eliminate duplicates Z: 43 27.395 2.150 0.433 0.563 0.905 0.714 CB 1.426 36 residues pruned to eliminate duplicates Z: 18 33.238 2.114 0.887 0.910 0.941 0.824 CB 1.523 18 residues pruned to eliminate duplicates Z: 15 16.335 1.904 0.638 0.888 0.929 0.857 CB 1.087 15 residues pruned to eliminate duplicates Z: 18 35.371 2.279 0.631 0.829 1.000 0.647 CB 1.737 18 residues pruned to eliminate duplicates Z: 13 17.690 1.819 0.627 0.836 1.000 0.917 CB 1.291 13 residues pruned to eliminate duplicates Z: 15 13.764 1.862 0.090 0.893 0.929 0.857 CB 1.401 Z: 11 10.870 1.765 0.322 0.897 1.000 0.900 CB 1.054 Z: 12 15.438 1.803 0.298 0.851 1.000 0.727 CB 1.472 12 residues pruned to eliminate duplicates Z: 7 11.625 1.888 1.076 0.601 0.833 0.500 CB 1.319 Z: 12 9.401 1.734 0.086 0.899 1.000 0.909 CA 1.076 12 residues pruned to eliminate duplicates Z: 6 4.553 1.722 0.270 0.438 0.800 0.600 CB 1.241 5 residues pruned to eliminate duplicates Z: 44 31.066 2.010 0.599 0.611 0.930 0.674 CB 1.427 44 residues pruned to eliminate duplicates Z: 18 37.584 2.142 0.871 0.910 1.000 0.765 CB 1.613 18 residues pruned to eliminate duplicates Z: 15 12.946 1.800 0.048 0.881 1.000 0.857 CA 1.329 15 residues pruned to eliminate duplicates Z: 18 39.775 2.219 1.011 0.950 1.000 0.706 CB 1.491 17 residues pruned to eliminate duplicates Z: 14 19.726 1.945 0.399 0.924 1.000 0.923 CB 1.412 15 residues pruned to eliminate duplicates Z: 13 23.309 2.195 0.829 0.897 0.833 0.833 CB 1.439 13 residues pruned to eliminate duplicates Z: 17 45.480 2.309 1.238 0.913 1.000 0.375 CA 1.557 17 residues pruned to eliminate duplicates Z: 19 29.904 2.068 0.750 0.837 0.944 0.500 CB 1.542 19 residues pruned to eliminate duplicates Z: 15 22.793 1.942 0.617 0.867 1.000 1.000 CB 1.420 15 residues pruned to eliminate duplicates Z: 10 14.495 1.941 0.416 0.832 1.000 0.889 CB 1.320 10 residues pruned to eliminate duplicates Z: 15 24.662 1.952 0.668 0.846 1.000 0.714 CB 1.503 15 residues pruned to eliminate duplicates Z: 12 8.969 1.674 0.240 0.793 0.909 0.636 CA 1.107 12 residues pruned to eliminate duplicates Z: 14 15.883 1.912 0.216 0.904 1.000 1.000 CB 1.349 14 residues pruned to eliminate duplicates Z: 19 26.584 1.991 0.533 0.883 0.944 0.889 CB 1.572 19 residues pruned to eliminate duplicates Z: 14 18.948 1.921 0.312 0.918 1.000 0.846 CA 1.470 14 residues pruned to eliminate duplicates Z: 13 9.956 1.717 0.295 0.888 0.917 0.667 CB 1.016 11 residues pruned to eliminate duplicates Z: 14 20.552 1.923 0.499 0.900 1.000 0.769 CB 1.412 14 residues pruned to eliminate duplicates Z: 29 20.305 1.949 0.382 0.588 0.964 0.571 CA 1.357 29 residues pruned to eliminate duplicates Z: 18 40.369 2.158 1.062 0.940 1.000 0.353 CB 1.528 18 residues pruned to eliminate duplicates Z: 16 24.805 1.909 0.697 0.865 1.000 0.933 CB 1.448 16 residues pruned to eliminate duplicates Z: 16 31.079 2.188 0.922 0.940 0.933 0.467 CB 1.420 16 residues pruned to eliminate duplicates Z: 18 24.124 2.095 0.276 0.902 0.941 0.882 CB 1.658 18 residues pruned to eliminate duplicates Z: 16 15.731 1.775 0.209 0.869 1.000 0.933 CA 1.382 16 residues pruned to eliminate duplicates Z: 9 19.837 2.017 0.879 0.889 1.000 0.500 CB 1.332 9 residues pruned to eliminate duplicates Z: 18 27.526 2.096 0.818 0.901 0.882 0.235 CB 1.417 18 residues pruned to eliminate duplicates Z: 13 22.103 1.926 0.748 0.914 1.000 0.833 CB 1.340 13 residues pruned to eliminate duplicates Z: 16 19.048 2.081 0.613 0.722 0.867 0.533 CB 1.384 16 residues pruned to eliminate duplicates Z: 14 20.279 1.932 0.585 0.878 0.923 0.846 CB 1.444 14 residues pruned to eliminate duplicates Z: 14 15.585 1.732 0.386 0.846 1.000 0.538 CB 1.338 14 residues pruned to eliminate duplicates Z: 13 8.883 1.672 0.103 0.899 1.000 0.750 CB 0.994 13 residues pruned to eliminate duplicates Z: 18 29.503 2.354 0.332 0.767 0.941 0.706 CA 1.913 18 residues pruned to eliminate duplicates Z: 6 3.325 1.583 0.409 0.286 0.800 0.200 CB 1.061 6 residues pruned to eliminate duplicates Z: 8 14.141 1.890 1.083 0.578 0.857 0.857 CB 1.469 8 residues pruned to eliminate duplicates Z: 15 22.929 1.984 0.527 0.830 1.000 0.857 CB 1.521 15 residues pruned to eliminate duplicates Z: 11 11.346 1.883 0.597 0.752 0.800 0.500 CB 1.192 11 residues pruned to eliminate duplicates Z: 13 12.509 1.925 -0.085 0.896 1.000 1.000 CB 1.468 13 residues pruned to eliminate duplicates Z: 13 10.940 1.692 0.421 0.901 0.917 0.750 CB 1.023 12 residues pruned to eliminate duplicates Z: 32 27.061 2.241 0.438 0.610 0.839 0.645 CA 1.620 32 residues pruned to eliminate duplicates Z: 8 5.737 1.656 0.286 0.447 0.857 0.714 CB 1.254 Z: 13 10.135 1.706 0.173 0.925 1.000 1.000 CB 1.026 13 residues pruned to eliminate duplicates Z: 18 45.108 2.184 1.271 0.927 1.000 0.529 CA 1.546 18 residues pruned to eliminate duplicates Z: 16 28.173 1.957 1.069 0.831 0.933 0.600 CB 1.446 16 residues pruned to eliminate duplicates Z: 6 3.353 1.533 0.339 0.367 0.800 0.400 CA 1.053 Z: 19 29.668 2.162 0.529 0.899 1.000 0.944 CB 1.512 19 residues pruned to eliminate duplicates Z: 14 17.521 1.780 0.626 0.872 0.923 0.692 CB 1.326 15 residues pruned to eliminate duplicates Z: 16 28.294 1.922 0.969 0.786 1.000 0.667 CB 1.501 19 residues pruned to eliminate duplicates Z: 13 14.426 1.850 0.604 0.838 0.917 0.667 CB 1.144 12 residues pruned to eliminate duplicates Z: 14 24.591 1.966 0.757 0.885 1.000 0.769 CB 1.426 14 residues pruned to eliminate duplicates Z: 18 26.007 2.098 0.421 0.905 0.941 0.765 CB 1.600 18 residues pruned to eliminate duplicates Z: 41 33.375 2.031 0.611 0.620 0.975 0.625 CB 1.478 41 residues pruned to eliminate duplicates Z: 6 6.314 1.739 0.210 0.874 1.000 0.600 CB 0.976 Z: 17 22.629 1.909 0.949 0.765 0.875 0.625 CB 1.374 15 residues pruned to eliminate duplicates Z: 10 10.979 1.818 0.556 0.836 0.889 0.667 CB 1.089 10 residues pruned to eliminate duplicates Z: 11 25.285 2.178 0.724 0.893 0.900 0.800 N 1.698 11 residues pruned to eliminate duplicates Z: 26 23.826 2.026 0.628 0.464 0.960 0.640 CB 1.561 26 residues pruned to eliminate duplicates Z: 13 12.530 1.648 0.709 0.784 0.833 0.583 CB 1.200 13 residues pruned to eliminate duplicates Z: 12 12.394 1.902 0.658 0.807 0.727 0.545 CB 1.247 12 residues pruned to eliminate duplicates Z: 8 12.996 1.934 1.536 0.439 0.857 0.571 CB 1.244 8 residues pruned to eliminate duplicates Z: 14 15.003 1.748 0.498 0.831 0.923 0.769 CA 1.293 14 residues pruned to eliminate duplicates Z: 13 15.844 1.873 0.471 0.866 1.000 0.917 CB 1.215 15 residues pruned to eliminate duplicates Z: 12 13.502 1.808 0.565 0.799 0.909 0.727 CA 1.217 12 residues pruned to eliminate duplicates Z: 6 3.483 1.584 0.167 0.329 0.800 0.400 N 1.271 Z: 11 9.083 1.448 0.469 0.896 1.000 0.700 CA 0.967 Z: 8 6.653 1.544 0.559 0.788 1.000 0.857 CB 0.811 Z: 44 33.725 2.164 0.639 0.598 0.977 0.581 CB 1.352 44 residues pruned to eliminate duplicates Z: 14 22.594 1.945 0.742 0.890 0.923 0.769 CB 1.441 14 residues pruned to eliminate duplicates Z: 11 12.731 1.754 0.363 0.831 1.000 0.800 CA 1.265 11 residues pruned to eliminate duplicates Z: 18 34.179 2.092 0.776 0.918 1.000 0.765 CB 1.574 18 residues pruned to eliminate duplicates Z: 12 10.977 1.683 0.530 0.906 1.000 0.364 CB 0.914 12 residues pruned to eliminate duplicates Z: 17 22.237 2.336 0.133 0.774 0.938 0.750 CA 1.759 17 residues pruned to eliminate duplicates Z: 38 39.390 2.042 0.787 0.730 0.919 0.784 CB 1.570 36 residues pruned to eliminate duplicates Z: 13 14.969 1.797 0.541 0.817 0.917 0.500 CB 1.293 13 residues pruned to eliminate duplicates Z: 17 27.593 2.235 0.311 0.932 1.000 1.000 CB 1.644 17 residues pruned to eliminate duplicates Z: 6 4.545 1.678 -0.193 0.805 1.000 0.800 CB 1.150 Z: 19 27.713 2.109 0.463 0.890 1.000 0.778 CB 1.524 19 residues pruned to eliminate duplicates Z: 16 23.836 1.904 0.937 0.858 1.000 0.733 CB 1.229 16 residues pruned to eliminate duplicates Z: 12 10.872 1.744 0.627 0.800 0.818 0.455 CB 1.086 14 residues pruned to eliminate duplicates Z: 6 2.226 1.214 1.002 0.295 0.600 0.400 CB 0.858 Z: 13 16.229 1.878 0.326 0.880 0.917 0.500 CA 1.487 13 residues pruned to eliminate duplicates Z: 6 6.777 1.636 0.801 0.882 1.000 1.000 CB 0.744 6 residues pruned to eliminate duplicates Z: 11 10.603 1.704 0.158 0.873 1.000 0.900 CB 1.237 11 residues pruned to eliminate duplicates Z: 19 22.200 1.962 0.368 0.900 0.944 0.944 CB 1.475 19 residues pruned to eliminate duplicates Z: 13 6.926 1.674 0.294 0.814 0.750 0.417 CB 0.936 13 residues pruned to eliminate duplicates Z: 17 46.829 2.321 1.317 0.944 1.000 0.875 CA 1.508 17 residues pruned to eliminate duplicates Z: 14 12.102 1.937 0.934 0.623 0.846 0.231 CB 0.943 14 residues pruned to eliminate duplicates Z: 6 9.787 1.730 0.629 0.814 1.000 1.000 CA 1.183 6 residues pruned to eliminate duplicates Z: 8 8.952 1.635 0.456 0.879 1.000 0.857 CB 1.030 8 residues pruned to eliminate duplicates Z: 41 27.855 2.042 0.498 0.552 0.900 0.600 CB 1.520 41 residues pruned to eliminate duplicates Z: 14 15.316 1.743 0.449 0.825 1.000 0.923 CA 1.269 14 residues pruned to eliminate duplicates Z: 8 11.542 1.978 0.348 0.858 1.000 0.286 CB 1.205 8 residues pruned to eliminate duplicates Z: 8 10.808 1.893 0.798 0.703 0.857 0.714 CA 1.164 8 residues pruned to eliminate duplicates Z: 17 16.156 1.884 0.355 0.786 0.875 0.750 CB 1.406 17 residues pruned to eliminate duplicates Z: 9 3.767 1.310 0.547 0.371 0.875 0.500 N 0.862 Z: 22 16.054 1.877 0.548 0.709 0.857 0.619 CB 1.163 22 residues pruned to eliminate duplicates Z: 8 9.185 1.807 0.935 0.509 0.714 0.571 N 1.378 8 residues pruned to eliminate duplicates Z: 15 12.975 1.727 0.157 0.863 1.000 0.857 CB 1.274 15 residues pruned to eliminate duplicates Z: 25 16.630 1.948 0.520 0.402 0.917 0.417 CB 1.388 25 residues pruned to eliminate duplicates Z: 12 7.078 1.638 0.665 0.447 0.818 0.455 CA 1.010 12 residues pruned to eliminate duplicates Z: 6 3.429 1.141 1.006 0.498 0.800 0.600 CA 0.839 Z: 13 10.534 1.660 0.446 0.864 1.000 0.750 CB 0.929 13 residues pruned to eliminate duplicates Z: 8 7.858 1.577 0.672 0.667 1.000 0.571 CB 0.965 8 residues pruned to eliminate duplicates Z: 62 33.462 2.017 0.583 0.487 0.934 0.541 CB 1.455 62 residues pruned to eliminate duplicates Z: 37 19.492 1.879 0.564 0.463 0.917 0.472 CA 1.252 37 residues pruned to eliminate duplicates Z: 6 4.189 1.463 0.580 0.292 1.000 0.600 CB 1.024 Z: 10 14.172 1.667 0.746 0.685 1.000 0.889 CB 1.370 11 residues pruned to eliminate duplicates Z: 15 26.938 1.996 1.045 0.803 0.929 0.714 CB 1.458 15 residues pruned to eliminate duplicates Z: 9 5.230 1.544 0.669 0.806 0.625 0.250 CB 0.879 9 residues pruned to eliminate duplicates Z: 44 24.890 1.964 0.520 0.609 0.884 0.605 CB 1.297 44 residues pruned to eliminate duplicates Z: 42 27.038 2.006 0.659 0.600 0.878 0.610 CB 1.315 42 residues pruned to eliminate duplicates Z: 15 16.941 1.825 0.492 0.830 0.929 0.714 CB 1.346 15 residues pruned to eliminate duplicates Z: 14 8.263 1.634 0.125 0.909 0.923 0.846 CB 0.959 12 residues pruned to eliminate duplicates Z: 11 17.978 1.874 0.644 0.686 1.000 0.600 O 1.555 11 residues pruned to eliminate duplicates Z: 8 15.479 2.136 0.636 0.746 1.000 1.000 CA 1.344 8 residues pruned to eliminate duplicates Z: 54 40.829 2.001 0.617 0.727 0.887 0.642 CB 1.593 54 residues pruned to eliminate duplicates Z: 27 20.439 1.899 0.616 0.527 0.846 0.500 CB 1.503 27 residues pruned to eliminate duplicates Z: 6 2.513 1.310 0.475 0.371 0.800 0.400 CB 0.835 Z: 51 34.086 1.971 0.807 0.542 0.920 0.520 CB 1.412 51 residues pruned to eliminate duplicates 6 1.901 1.474 -0.158 0.605 0.800 0.800 CB 0.776 ? Z: 16 5.426 1.575 0.262 0.412 0.800 0.400 CB 0.965 16 residues pruned to eliminate duplicates Z: 19 33.008 2.030 0.856 0.909 0.944 0.722 CB 1.552 19 residues pruned to eliminate duplicates Z: 65 34.974 2.005 0.610 0.531 0.906 0.578 CB 1.449 65 residues pruned to eliminate duplicates Z: 44 26.424 1.944 0.489 0.542 0.930 0.558 CB 1.436 44 residues pruned to eliminate duplicates Z: 7 8.378 1.728 0.806 0.818 0.833 0.667 CB 0.998 7 residues pruned to eliminate duplicates Z: 11 10.367 1.584 0.570 0.845 0.900 0.800 CA 1.089 11 residues pruned to eliminate duplicates Z: 20 10.175 1.696 0.347 0.624 0.842 0.737 CB 1.080 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 36 39.355 2.041 0.832 0.759 0.943 0.657 CB 1.498 30 residues pruned to eliminate duplicates Z: 14 17.377 1.919 0.316 0.885 1.000 0.769 CA 1.377 14 residues pruned to eliminate duplicates Z: 16 15.813 1.925 0.251 0.799 0.933 0.733 CB 1.399 16 residues pruned to eliminate duplicates Z: 34 40.361 2.123 0.766 0.757 0.970 0.697 CB 1.538 36 residues pruned to eliminate duplicates Z: 13 18.970 1.994 0.410 0.896 0.917 0.750 CB 1.522 13 residues pruned to eliminate duplicates Z: 15 19.593 1.995 0.447 0.793 0.929 0.857 CB 1.510 15 residues pruned to eliminate duplicates Z: 15 18.750 1.846 0.493 0.835 1.000 0.786 CA 1.363 15 residues pruned to eliminate duplicates Z: 16 14.705 1.806 0.285 0.816 0.933 0.667 CA 1.331 16 residues pruned to eliminate duplicates Z: 15 19.373 1.991 0.357 0.795 1.000 0.786 CB 1.479 15 residues pruned to eliminate duplicates Z: 16 14.274 1.912 0.313 0.725 0.867 0.733 CB 1.384 16 residues pruned to eliminate duplicates Z: 15 21.485 1.985 0.486 0.822 1.000 0.786 CB 1.473 15 residues pruned to eliminate duplicates Z: 17 10.353 1.647 0.276 0.614 0.938 0.688 CB 1.180 17 residues pruned to eliminate duplicates Z: 35 41.189 2.093 0.849 0.769 0.941 0.735 CB 1.528 34 residues pruned to eliminate duplicates Z: 19 38.849 2.190 1.114 0.862 1.000 0.722 CA 1.452 19 residues pruned to eliminate duplicates Z: 19 40.150 2.248 1.242 0.842 0.944 0.778 CA 1.481 19 residues pruned to eliminate duplicates Z: 33 34.966 2.117 0.659 0.736 0.969 0.688 CA 1.470 33 residues pruned to eliminate duplicates Z: 34 43.123 2.119 0.869 0.779 0.970 0.758 CA 1.528 34 residues pruned to eliminate duplicates Z: 22 36.217 2.154 1.073 0.780 0.905 0.667 CA 1.528 22 residues pruned to eliminate duplicates Z: 18 42.324 2.310 1.292 0.869 0.941 0.706 CA 1.504 18 residues pruned to eliminate duplicates Z: 18 45.909 2.293 1.369 0.884 0.941 0.882 CA 1.573 18 residues pruned to eliminate duplicates Z: 34 40.477 2.091 0.856 0.770 0.939 0.697 CA 1.522 34 residues pruned to eliminate duplicates Z: 19 42.124 2.246 1.251 0.842 0.944 0.611 CA 1.550 19 residues pruned to eliminate duplicates Z: 18 43.419 2.291 1.355 0.881 0.941 0.765 CA 1.502 18 residues pruned to eliminate duplicates Z: 17 40.513 2.318 1.254 0.817 1.000 0.500 CA 1.471 17 residues pruned to eliminate duplicates Z: 19 39.488 2.204 1.270 0.833 0.944 0.389 CA 1.478 19 residues pruned to eliminate duplicates Z: 17 42.354 2.318 1.322 0.830 1.000 0.688 CA 1.479 17 residues pruned to eliminate duplicates Z: 17 41.811 2.333 1.244 0.880 0.938 0.438 CA 1.543 17 residues pruned to eliminate duplicates Z: 33 43.321 2.143 0.892 0.755 0.969 0.656 CA 1.553 34 residues pruned to eliminate duplicates Z: 18 47.422 2.247 1.351 0.940 1.000 0.824 CA 1.512 18 residues pruned to eliminate duplicates Z: 18 42.050 2.271 1.300 0.873 0.941 0.294 CA 1.511 18 residues pruned to eliminate duplicates Z: 12 6.872 1.502 0.221 0.694 0.909 0.727 CA 1.041 11 residues pruned to eliminate duplicates Z: 8 6.159 1.536 0.352 0.824 0.857 0.857 CA 0.988 8 residues pruned to eliminate duplicates Z: 18 10.612 1.658 0.370 0.654 0.941 0.647 CB 1.044 18 residues pruned to eliminate duplicates Z: 7 6.398 1.546 0.596 0.778 0.833 0.833 CA 0.994 7 residues pruned to eliminate duplicates Z: 8 6.508 1.644 0.718 0.820 0.714 0.714 CB 0.924 8 residues pruned to eliminate duplicates Z: 8 10.070 1.644 0.623 0.866 1.000 1.000 CB 1.044 8 residues pruned to eliminate duplicates Z: 9 5.726 1.527 0.692 0.634 0.875 0.500 CB 0.789 9 residues pruned to eliminate duplicates Z: 9 10.800 1.632 0.863 0.842 0.875 0.500 CB 1.069 9 residues pruned to eliminate duplicates Z: 39 30.672 2.083 0.718 0.586 0.895 0.579 CB 1.431 39 residues pruned to eliminate duplicates Z: 44 28.981 1.967 0.566 0.561 0.953 0.512 CB 1.418 44 residues pruned to eliminate duplicates Z: 16 19.800 2.091 0.822 0.425 0.933 0.600 CB 1.554 16 residues pruned to eliminate duplicates Z: 33 26.049 2.041 0.553 0.599 0.906 0.656 CB 1.458 33 residues pruned to eliminate duplicates Z: 34 23.967 1.940 0.565 0.531 0.909 0.545 CB 1.467 34 residues pruned to eliminate duplicates Z: 6 12.840 1.787 0.822 0.804 1.000 0.800 CB 1.353 6 residues pruned to eliminate duplicates Z: 6 2.938 1.525 0.906 0.495 0.600 0.600 O 0.757 6 residues pruned to eliminate duplicates Z: 13 9.174 1.726 0.452 0.437 0.833 0.500 CB 1.353 13 residues pruned to eliminate duplicates Z: 18 29.328 2.227 0.699 0.714 0.941 0.471 CB 1.646 18 residues pruned to eliminate duplicates Z: 82 42.063 2.094 0.604 0.532 0.889 0.580 CB 1.516 82 residues pruned to eliminate duplicates Z: 86 44.728 2.091 0.567 0.555 0.929 0.518 CB 1.510 86 residues pruned to eliminate duplicates Z: 41 28.386 2.077 0.610 0.525 0.925 0.525 CB 1.415 41 residues pruned to eliminate duplicates Z: 50 27.424 2.082 0.473 0.560 0.878 0.551 CB 1.373 50 residues pruned to eliminate duplicates Z: 59 36.526 2.176 0.506 0.525 0.897 0.621 CB 1.592 59 residues pruned to eliminate duplicates Z: 64 41.488 2.166 0.557 0.567 0.937 0.556 CB 1.552 64 residues pruned to eliminate duplicates Z: 83 39.904 2.093 0.506 0.529 0.902 0.573 CB 1.505 83 residues pruned to eliminate duplicates Z: 74 35.407 2.089 0.448 0.503 0.904 0.534 CB 1.510 74 residues pruned to eliminate duplicates Z: 43 29.945 2.184 0.515 0.543 0.881 0.690 CB 1.520 43 residues pruned to eliminate duplicates Z: 86 42.962 2.103 0.521 0.544 0.929 0.529 CB 1.501 86 residues pruned to eliminate duplicates Z: 18 26.224 2.441 0.387 0.660 0.882 0.824 CB 1.835 18 residues pruned to eliminate duplicates Z: 60 41.514 2.165 0.488 0.569 0.949 0.678 CA 1.654 60 residues pruned to eliminate duplicates Z: 74 44.460 2.138 0.515 0.566 0.932 0.616 CB 1.618 74 residues pruned to eliminate duplicates Z: 93 43.774 2.075 0.591 0.524 0.913 0.641 CB 1.478 93 residues pruned to eliminate duplicates Z: 39 33.009 2.214 0.482 0.598 0.921 0.711 CB 1.614 39 residues pruned to eliminate duplicates Z: 76 43.068 2.107 0.555 0.552 0.907 0.627 CB 1.592 76 residues pruned to eliminate duplicates Z: 74 46.369 2.134 0.590 0.569 0.918 0.630 CB 1.630 74 residues pruned to eliminate duplicates Z: 85 46.151 2.105 0.588 0.559 0.964 0.643 CB 1.475 85 residues pruned to eliminate duplicates Z: 73 46.473 2.167 0.557 0.561 0.931 0.639 CB 1.644 73 residues pruned to eliminate duplicates Z: 41 26.617 2.162 0.235 0.603 0.925 0.650 CB 1.544 41 residues pruned to eliminate duplicates Z: 84 43.475 2.117 0.472 0.545 0.940 0.554 CB 1.558 84 residues pruned to eliminate duplicates Z: 56 33.990 2.043 0.595 0.517 0.927 0.564 CB 1.491 56 residues pruned to eliminate duplicates Z: 50 23.741 2.068 0.408 0.491 0.878 0.592 CB 1.339 50 residues pruned to eliminate duplicates Z: 76 44.200 2.112 0.536 0.592 0.907 0.587 CB 1.589 76 residues pruned to eliminate duplicates Z: 56 38.626 2.065 0.654 0.535 0.927 0.509 CB 1.590 56 residues pruned to eliminate duplicates Z: 61 43.428 2.151 0.578 0.578 0.950 0.567 CA 1.613 61 residues pruned to eliminate duplicates Z: 35 32.070 2.235 0.472 0.565 0.971 0.706 CA 1.617 35 residues pruned to eliminate duplicates Z: 62 32.962 2.058 0.497 0.483 0.934 0.541 CB 1.491 62 residues pruned to eliminate duplicates Z: 73 43.412 2.131 0.612 0.566 0.889 0.625 CB 1.573 73 residues pruned to eliminate duplicates Z: 76 43.895 2.124 0.572 0.559 0.920 0.560 CB 1.558 76 residues pruned to eliminate duplicates Z: 34 31.352 2.267 0.446 0.556 0.970 0.697 CA 1.626 34 residues pruned to eliminate duplicates Z: 36 27.655 2.212 0.384 0.530 0.943 0.686 CA 1.573 36 residues pruned to eliminate duplicates Z: 17 16.505 2.015 0.688 0.432 0.938 0.688 CB 1.389 17 residues pruned to eliminate duplicates Z: 54 36.444 2.068 0.678 0.547 0.906 0.566 CB 1.522 54 residues pruned to eliminate duplicates Z: 44 31.940 2.014 0.627 0.514 0.953 0.605 CB 1.537 44 residues pruned to eliminate duplicates Z: 60 36.491 2.095 0.466 0.602 0.915 0.644 CB 1.534 60 residues pruned to eliminate duplicates Z: 44 30.706 2.024 0.581 0.527 0.953 0.581 CB 1.494 44 residues pruned to eliminate duplicates Z: 20 18.809 1.878 0.528 0.660 0.947 0.579 CA 1.368 20 residues pruned to eliminate duplicates Z: 39 32.504 2.071 0.675 0.561 0.947 0.526 CB 1.512 39 residues pruned to eliminate duplicates Z: 44 27.776 2.019 0.655 0.561 0.860 0.442 CB 1.389 44 residues pruned to eliminate duplicates Z: 49 28.528 1.990 0.661 0.573 0.854 0.521 CB 1.359 49 residues pruned to eliminate duplicates Z: 44 27.285 2.003 0.617 0.541 0.860 0.535 CB 1.434 44 residues pruned to eliminate duplicates Z: 44 32.047 2.032 0.700 0.557 0.930 0.581 CB 1.440 44 residues pruned to eliminate duplicates Z: 19 21.919 1.942 0.737 0.748 0.944 0.500 CB 1.299 19 residues pruned to eliminate duplicates Z: 44 30.231 2.007 0.598 0.544 0.953 0.512 CB 1.443 44 residues pruned to eliminate duplicates Z: 44 31.406 2.017 0.683 0.562 0.977 0.605 CB 1.359 44 residues pruned to eliminate duplicates Z: 44 30.729 2.011 0.689 0.562 0.907 0.488 CB 1.433 44 residues pruned to eliminate duplicates Z: 76 44.983 2.144 0.577 0.550 0.920 0.493 CB 1.589 76 residues pruned to eliminate duplicates Z: 27 30.755 2.101 0.764 0.631 0.962 0.538 CB 1.497 27 residues pruned to eliminate duplicates Z: 31 23.646 1.983 0.524 0.466 0.967 0.467 CB 1.530 31 residues pruned to eliminate duplicates Z: 29 26.219 2.070 0.741 0.564 0.964 0.500 CB 1.339 29 residues pruned to eliminate duplicates Z: 45 28.517 1.997 0.527 0.559 0.909 0.500 CB 1.464 45 residues pruned to eliminate duplicates Z: 43 30.942 2.041 0.588 0.565 0.929 0.548 CB 1.491 43 residues pruned to eliminate duplicates Z: 44 29.453 2.038 0.672 0.541 0.930 0.558 CB 1.361 44 residues pruned to eliminate duplicates Z: 23 24.873 1.912 0.895 0.522 0.909 0.545 CB 1.575 23 residues pruned to eliminate duplicates Z: 16 17.225 1.921 0.747 0.532 0.933 0.467 CB 1.376 16 residues pruned to eliminate duplicates Z: 20 27.074 2.063 0.826 0.583 0.895 0.684 CB 1.703 20 residues pruned to eliminate duplicates Z: 16 15.260 1.897 0.578 0.539 0.933 0.667 CB 1.357 16 residues pruned to eliminate duplicates Z: 12 14.291 1.971 0.405 0.576 0.909 0.818 CB 1.590 12 residues pruned to eliminate duplicates Z: 31 25.730 2.034 0.645 0.498 0.933 0.533 CB 1.507 31 residues pruned to eliminate duplicates Z: 44 37.569 2.042 0.843 0.609 0.930 0.698 CB 1.476 44 residues pruned to eliminate duplicates Z: 41 32.764 2.035 0.641 0.599 0.950 0.700 CB 1.486 41 residues pruned to eliminate duplicates Z: 13 14.657 2.000 0.525 0.515 0.833 0.417 CB 1.641 13 residues pruned to eliminate duplicates Z: 26 20.969 2.013 0.773 0.514 0.800 0.640 CB 1.449 26 residues pruned to eliminate duplicates Z: 17 14.078 1.858 0.696 0.707 0.812 0.625 CB 1.139 17 residues pruned to eliminate duplicates Z: 33 28.823 2.018 0.657 0.610 0.906 0.625 CB 1.515 33 residues pruned to eliminate duplicates Z: 12 13.688 1.909 0.380 0.851 0.909 0.727 CB 1.276 12 residues pruned to eliminate duplicates Z: 47 38.220 1.995 0.725 0.674 0.978 0.674 CB 1.425 47 residues pruned to eliminate duplicates Z: 15 15.638 1.659 0.802 0.805 0.929 0.643 CB 1.154 15 residues pruned to eliminate duplicates Z: 6 4.975 1.628 0.885 0.827 0.800 0.400 CB 0.683 6 residues pruned to eliminate duplicates Z: 7 6.510 1.684 0.252 0.780 1.000 0.833 CB 0.985 7 residues pruned to eliminate duplicates Z: 27 15.026 1.781 0.400 0.614 0.885 0.538 CB 1.199 33 residues pruned to eliminate duplicates Z: 8 5.485 1.496 0.317 0.878 1.000 1.000 CB 0.763 8 residues pruned to eliminate duplicates Z: 12 9.671 1.826 0.452 0.602 0.818 0.636 CB 1.220 12 residues pruned to eliminate duplicates Z: 8 4.978 1.698 0.164 0.620 0.857 0.429 CB 0.992 8 residues pruned to eliminate duplicates Z: 14 5.948 1.726 0.322 0.574 0.769 0.538 CB 0.875 14 residues pruned to eliminate duplicates Z: 10 5.972 1.693 0.443 0.435 0.778 0.333 CB 1.120 10 residues pruned to eliminate duplicates Z: 20 11.008 1.774 0.274 0.618 0.842 0.526 CB 1.187 20 residues pruned to eliminate duplicates Z: 6 7.845 1.881 0.484 0.818 0.800 0.800 CB 1.192 6 residues pruned to eliminate duplicates Z: 26 16.141 1.837 0.333 0.650 0.920 0.560 CB 1.246 26 residues pruned to eliminate duplicates Z: 30 18.556 1.804 0.473 0.722 0.931 0.690 CB 1.140 30 residues pruned to eliminate duplicates Z: 31 16.473 1.788 0.364 0.677 0.900 0.633 CB 1.164 31 residues pruned to eliminate duplicates Z: 22 16.392 1.893 0.311 0.723 0.905 0.714 CB 1.302 22 residues pruned to eliminate duplicates Z: 26 11.255 1.764 0.292 0.593 0.760 0.520 CB 1.188 26 residues pruned to eliminate duplicates Z: 28 15.374 1.835 0.234 0.666 0.926 0.556 CB 1.211 28 residues pruned to eliminate duplicates Z: 29 17.629 1.829 0.237 0.699 0.929 0.571 CB 1.322 29 residues pruned to eliminate duplicates Z: 17 18.195 1.877 0.482 0.766 1.000 0.625 CB 1.291 17 residues pruned to eliminate duplicates Z: 29 17.435 1.808 0.458 0.690 0.929 0.643 CB 1.131 29 residues pruned to eliminate duplicates Z: 33 17.039 1.779 0.385 0.690 0.906 0.500 CB 1.134 33 residues pruned to eliminate duplicates Z: 17 17.078 1.911 0.556 0.732 0.875 0.562 CB 1.332 17 residues pruned to eliminate duplicates Z: 80 46.812 1.986 0.535 0.744 0.937 0.734 CB 1.482 89 residues pruned to eliminate duplicates Z: 12 20.536 1.850 0.769 0.883 1.000 0.727 CB 1.368 12 residues pruned to eliminate duplicates Z: 23 16.780 1.896 0.413 0.693 0.909 0.591 CB 1.231 23 residues pruned to eliminate duplicates Z: 32 17.645 1.844 0.336 0.684 0.935 0.613 CB 1.161 32 residues pruned to eliminate duplicates Z: 35 19.281 1.804 0.388 0.649 0.912 0.588 CB 1.261 35 residues pruned to eliminate duplicates Z: 40 21.643 1.813 0.426 0.700 0.949 0.641 CB 1.178 40 residues pruned to eliminate duplicates Z: 80 45.030 1.995 0.505 0.736 0.911 0.696 CB 1.498 80 residues pruned to eliminate duplicates Z: 39 14.707 1.785 0.295 0.650 0.789 0.500 CB 1.136 39 residues pruned to eliminate duplicates Z: 12 9.077 1.762 0.249 0.800 0.909 0.727 CB 1.052 12 residues pruned to eliminate duplicates Z: 32 27.130 1.945 0.470 0.650 0.935 0.677 CB 1.584 32 residues pruned to eliminate duplicates Z: 57 44.866 2.023 0.605 0.759 0.946 0.732 CB 1.550 57 residues pruned to eliminate duplicates Z: 36 20.889 1.770 0.430 0.611 0.943 0.457 CB 1.331 36 residues pruned to eliminate duplicates Z: 21 15.563 1.788 0.625 0.706 0.850 0.200 CB 1.168 21 residues pruned to eliminate duplicates Z: 41 19.001 1.763 0.527 0.644 0.875 0.525 CB 1.115 53 residues pruned to eliminate duplicates Z: 26 12.303 1.821 0.476 0.655 0.840 0.720 CB 0.943 26 residues pruned to eliminate duplicates Z: 33 20.623 1.771 0.485 0.680 0.875 0.625 CB 1.343 33 residues pruned to eliminate duplicates Z: 42 20.618 1.760 0.452 0.592 0.927 0.537 CB 1.245 42 residues pruned to eliminate duplicates Z: 10 7.080 1.824 0.344 0.758 0.778 0.556 CB 0.984 Z: 10 6.576 1.860 0.438 0.712 0.667 0.556 CB 1.014 10 residues pruned to eliminate duplicates Z: 12 8.512 1.858 0.540 0.643 0.727 0.636 CB 1.079 10 residues pruned to eliminate duplicates Z: 12 11.985 1.793 0.377 0.752 0.909 0.455 CA 1.286 12 residues pruned to eliminate duplicates Z: 13 13.768 1.695 0.853 0.764 0.833 0.667 CB 1.201 12 residues pruned to eliminate duplicates Z: 12 13.279 1.809 0.554 0.823 0.909 0.727 CA 1.184 13 residues pruned to eliminate duplicates Z: 12 11.603 1.797 0.626 0.760 0.727 0.545 CA 1.307 12 residues pruned to eliminate duplicates Z: 31 13.055 1.722 0.612 0.608 0.833 0.533 CB 0.930 43 residues pruned to eliminate duplicates Z: 37 20.309 1.774 0.514 0.723 0.917 0.694 CB 1.124 37 residues pruned to eliminate duplicates Z: 15 9.245 1.811 0.484 0.601 0.929 0.500 CB 0.900 Z: 8 5.126 1.874 0.641 0.497 0.714 0.429 CB 0.884 8 residues pruned to eliminate duplicates Z: 53 18.974 1.784 0.463 0.607 0.846 0.481 CB 1.076 68 residues pruned to eliminate duplicates Z: 59 48.585 2.120 0.686 0.764 0.897 0.552 CB 1.575 59 residues pruned to eliminate duplicates Z: 20 25.567 2.037 0.479 0.878 0.895 0.789 CB 1.579 20 residues pruned to eliminate duplicates Z: 54 48.763 2.145 0.655 0.802 0.906 0.660 CB 1.601 54 residues pruned to eliminate duplicates Z: 20 32.202 2.080 0.778 0.875 1.000 0.579 CA 1.453 20 residues pruned to eliminate duplicates Z: 54 49.444 2.143 0.686 0.786 0.906 0.642 CB 1.614 54 residues pruned to eliminate duplicates Z: 53 53.798 2.148 0.776 0.825 0.923 0.769 CB 1.598 53 residues pruned to eliminate duplicates Z: 53 49.883 2.147 0.663 0.819 0.923 0.731 CB 1.591 53 residues pruned to eliminate duplicates Z: 53 50.391 2.137 0.750 0.787 0.904 0.712 CB 1.607 53 residues pruned to eliminate duplicates Z: 53 51.831 2.084 0.718 0.774 0.962 0.673 CB 1.639 53 residues pruned to eliminate duplicates Z: 54 50.261 2.151 0.649 0.806 0.925 0.736 CB 1.612 54 residues pruned to eliminate duplicates Z: 46 40.272 2.144 0.620 0.783 0.867 0.644 CB 1.554 46 residues pruned to eliminate duplicates Z: 53 51.028 2.159 0.720 0.813 0.904 0.673 CB 1.605 53 residues pruned to eliminate duplicates Z: 51 53.975 2.113 0.734 0.795 0.960 0.680 CB 1.676 50 residues pruned to eliminate duplicates Z: 19 38.363 2.152 0.900 0.882 1.000 0.667 CA 1.601 19 residues pruned to eliminate duplicates Z: 54 49.027 2.140 0.717 0.786 0.887 0.566 CB 1.608 54 residues pruned to eliminate duplicates Z: 53 54.655 2.140 0.791 0.809 0.942 0.577 CB 1.603 53 residues pruned to eliminate duplicates Z: 54 51.680 2.145 0.749 0.803 0.925 0.604 CB 1.572 54 residues pruned to eliminate duplicates Z: 53 56.650 2.135 0.843 0.787 0.942 0.654 CB 1.646 53 residues pruned to eliminate duplicates Z: 54 51.920 2.134 0.718 0.789 0.943 0.623 CB 1.599 54 residues pruned to eliminate duplicates Z: 53 49.585 2.123 0.647 0.811 0.942 0.731 CB 1.592 53 residues pruned to eliminate duplicates Z: 52 53.005 2.137 0.704 0.811 0.961 0.765 CB 1.618 52 residues pruned to eliminate duplicates Z: 52 53.329 2.134 0.722 0.822 0.941 0.667 CB 1.633 52 residues pruned to eliminate duplicates Z: 54 53.812 2.146 0.760 0.808 0.925 0.698 CB 1.618 54 residues pruned to eliminate duplicates Z: 54 49.927 2.127 0.688 0.792 0.925 0.660 CB 1.598 54 residues pruned to eliminate duplicates Z: 52 50.425 2.127 0.675 0.813 0.941 0.627 CB 1.604 52 residues pruned to eliminate duplicates Z: 54 57.830 2.158 0.866 0.812 0.943 0.585 CB 1.593 55 residues pruned to eliminate duplicates Z: 15 24.800 1.992 0.809 0.815 1.000 0.571 CB 1.398 15 residues pruned to eliminate duplicates Z: 52 54.729 2.142 0.853 0.811 0.922 0.667 CB 1.597 52 residues pruned to eliminate duplicates Z: 53 53.701 2.123 0.772 0.795 0.942 0.654 CB 1.623 53 residues pruned to eliminate duplicates Z: 53 49.661 2.115 0.706 0.787 0.904 0.673 CB 1.640 53 residues pruned to eliminate duplicates Z: 55 52.274 2.120 0.833 0.784 0.926 0.648 CB 1.539 55 residues pruned to eliminate duplicates Z: 55 51.861 2.110 0.683 0.787 0.944 0.778 CB 1.634 55 residues pruned to eliminate duplicates Z: 50 55.098 2.140 0.803 0.818 0.959 0.571 CB 1.614 50 residues pruned to eliminate duplicates Z: 54 50.274 2.136 0.718 0.802 0.925 0.604 CB 1.564 54 residues pruned to eliminate duplicates Z: 47 54.316 2.165 0.818 0.811 0.913 0.630 CB 1.699 47 residues pruned to eliminate duplicates Z: 53 55.475 2.139 0.828 0.810 0.942 0.481 CB 1.594 53 residues pruned to eliminate duplicates Z: 66 43.837 2.052 0.751 0.763 0.877 0.538 CB 1.367 66 residues pruned to eliminate duplicates Z: 54 51.249 2.122 0.763 0.791 0.906 0.623 CB 1.609 54 residues pruned to eliminate duplicates Z: 59 49.631 2.119 0.758 0.750 0.914 0.603 CB 1.532 59 residues pruned to eliminate duplicates Z: 54 53.390 2.143 0.795 0.802 0.925 0.566 CB 1.584 54 residues pruned to eliminate duplicates Z: 53 58.768 2.161 0.913 0.789 0.962 0.596 CB 1.590 54 residues pruned to eliminate duplicates Z: 17 32.455 2.150 0.765 0.928 0.938 0.812 CB 1.597 17 residues pruned to eliminate duplicates Z: 54 56.452 2.144 0.870 0.809 0.943 0.698 CB 1.566 53 residues pruned to eliminate duplicates Z: 18 32.518 2.117 0.743 0.909 0.941 0.529 CB 1.612 18 residues pruned to eliminate duplicates Z: 53 56.515 2.154 0.879 0.814 0.923 0.673 CB 1.596 53 residues pruned to eliminate duplicates Z: 52 58.037 2.145 0.922 0.802 0.941 0.706 CB 1.608 52 residues pruned to eliminate duplicates Z: 54 56.631 2.123 0.894 0.804 0.925 0.528 CB 1.604 54 residues pruned to eliminate duplicates Z: 54 56.647 2.129 0.910 0.803 0.943 0.509 CB 1.557 54 residues pruned to eliminate duplicates Z: 77 48.664 2.024 0.775 0.734 0.921 0.592 CB 1.367 77 residues pruned to eliminate duplicates Z: 51 55.590 2.132 0.949 0.780 0.920 0.560 CB 1.606 51 residues pruned to eliminate duplicates Z: 60 50.681 2.100 0.820 0.746 0.915 0.661 CB 1.513 60 residues pruned to eliminate duplicates Z: 55 51.592 2.117 0.879 0.772 0.926 0.481 CB 1.499 55 residues pruned to eliminate duplicates Z: 51 54.422 2.117 0.821 0.785 0.960 0.700 CB 1.618 51 residues pruned to eliminate duplicates 227 residues left after pruning, divided into chains as follows: A: 34 B: 11 C: 96 D: 86 CC for partial structure against native data = 34.80 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.463, Connect. = 0.724 for dens.mod. cycle 1 = 0.300, Contrast = 0.521, Connect. = 0.749 for dens.mod. cycle 2 = 0.300, Contrast = 0.616, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.616, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.621, Connect. = 0.784 for dens.mod. cycle 5 = 0.300, Contrast = 0.624, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.628, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.787 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.787 for dens.mod. cycle 9 = 0.300, Contrast = 0.634, Connect. = 0.788 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.36 - 3.45 - 3.01 - 2.73 - 2.53 - 2.38 - 2.26 - 2.16 - 2.08 - 2.01 0.653 0.697 0.640 0.613 0.563 0.573 0.572 0.558 0.508 0.475 0.784 0.855 0.815 0.783 0.714 0.709 0.725 0.709 0.648 0.599 N 2226 2250 2225 2249 2268 2217 2246 2248 2129 2178 Estimated mean FOM = 0.586 Pseudo-free CC = 61.57 % Best trace (cycle 1 with CC 39.36%) was saved as ./2gno-2.0-parrot-noncs/2gno-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 1.1 - Setup, data input and phasing 3.5 - FFTs and peak-searches 8.5 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 546.0 - Tripeptide search 3709.1 - Chain tracing 0.0 - NCS analysis 9.7 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:00:53 Total time: 4278.17 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 71.64 Used memory is bytes: 3660672