null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:15:22 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: ./2od4-1.7-parrot-hancs/2od4-1.7-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2od4-1.7-parrot-hancs/2od4-1.7-parrot-hancs.ins Phases from ./2od4-1.7-parrot-hancs/2od4-1.7-parrot-hancs.phi Native data from ./2od4-1.7-parrot-hancs/2od4-1.7-parrot-hancs.hkl Listing output to ./2od4-1.7-parrot-hancs/2od4-1.7-parrot-hancs.lst Phases output to ./2od4-1.7-parrot-hancs/2od4-1.7-parrot-hancs.phs Poly-Ala trace output to ./2od4-1.7-parrot-hancs/2od4-1.7-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 22447 Reflections read from file ./2od4-1.7-parrot-hancs/2od4-1.7-parrot-hancs.phi 22447 Reflections read from file ./2od4-1.7-parrot-hancs/2od4-1.7-parrot-hancs.hkl 22447 Unique data, highest resolution = 1.700 Angstroms Anisotropic scaling: intensities multiplied by 0.004137h^2 -0.000181k^2 -0.000782l^2 +0.000000kl +0.001288hl +0.000000hk 236 Reflections with d > 1.900 and 0 in range 1.900 > d > 1.700 added Density sharpening factor set to 1.20 Fourier grid = 64 x 256 x 39 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|> = 0.605 ** -f missing ?? ** = 0.300, Contrast = 0.289, Connect. = 0.735 for dens.mod. cycle 1 = 0.300, Contrast = 0.362, Connect. = 0.744 for dens.mod. cycle 2 = 0.300, Contrast = 0.465, Connect. = 0.777 for dens.mod. cycle 3 = 0.300, Contrast = 0.499, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.521, Connect. = 0.793 for dens.mod. cycle 5 = 0.300, Contrast = 0.536, Connect. = 0.797 for dens.mod. cycle 6 = 0.300, Contrast = 0.547, Connect. = 0.800 for dens.mod. cycle 7 = 0.300, Contrast = 0.555, Connect. = 0.802 for dens.mod. cycle 8 = 0.300, Contrast = 0.561, Connect. = 0.803 for dens.mod. cycle 9 = 0.300, Contrast = 0.567, Connect. = 0.804 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1242 peaks > 0.5 sigma used to seed fragment search Space for about 233 unique residues taking solvent into account 251 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 26.731 2.151 0.590 0.950 1.000 1.000 CB 1.495 B: 15 33.923 2.121 1.152 0.922 1.000 0.857 CB 1.397 C: 21 32.162 2.077 0.811 0.906 0.950 0.850 CB 1.432 D: 22 41.835 2.051 1.196 0.915 0.905 0.571 CB 1.583 12 residues pruned to eliminate duplicates E: 15 27.125 1.981 1.020 0.830 1.000 0.714 CB 1.362 15 residues pruned to eliminate duplicates F: 23 34.021 2.095 0.819 0.911 0.955 0.682 CB 1.413 23 residues pruned to eliminate duplicates G: 16 32.104 2.129 0.948 0.936 1.000 0.933 CB 1.392 16 residues pruned to eliminate duplicates H: 22 32.186 2.080 0.988 0.907 0.952 0.857 CB 1.267 15 residues pruned to eliminate duplicates I: 10 22.764 2.032 0.889 0.903 0.889 0.667 CA 1.585 10 residues pruned to eliminate duplicates J: 23 30.610 1.997 0.954 0.909 0.909 0.545 CB 1.306 22 residues pruned to eliminate duplicates K: 12 23.425 2.127 0.713 0.810 0.909 0.818 CB 1.627 12 residues pruned to eliminate duplicates L: 15 16.794 2.020 0.768 0.508 0.857 0.429 CB 1.455 M: 14 23.885 2.029 0.977 0.843 0.923 0.769 CB 1.333 14 residues pruned to eliminate duplicates N: 15 31.841 2.104 0.977 0.942 1.000 0.857 CB 1.419 15 residues pruned to eliminate duplicates O: 80 53.719 2.078 0.876 0.639 0.962 0.696 CB 1.415 24 residues pruned to eliminate duplicates P: 14 22.984 2.064 0.775 0.658 1.000 0.769 CB 1.503 14 residues pruned to eliminate duplicates Q: 16 12.271 1.926 0.697 0.466 0.933 0.600 CB 1.075 R: 21 30.490 2.082 0.632 0.895 0.950 0.800 CB 1.514 21 residues pruned to eliminate duplicates S: 16 35.951 2.112 1.242 0.937 1.000 0.867 CB 1.364 16 residues pruned to eliminate duplicates T: 13 26.693 2.115 0.736 0.941 1.000 0.917 CB 1.456 13 residues pruned to eliminate duplicates U: 14 32.315 2.162 1.166 0.906 1.000 0.692 CB 1.361 15 residues pruned to eliminate duplicates V: 15 29.201 2.108 0.805 0.924 1.000 0.857 CB 1.440 15 residues pruned to eliminate duplicates W: 10 18.363 2.112 0.398 0.837 0.889 0.889 CB 1.744 10 residues pruned to eliminate duplicates X: 14 12.440 1.950 0.779 0.339 1.000 0.615 CB 1.186 Y: 8 11.374 2.044 0.834 0.629 1.000 0.857 CB 1.016 8 residues pruned to eliminate duplicates Z: 15 27.722 2.110 0.759 0.949 1.000 0.857 CB 1.378 15 residues pruned to eliminate duplicates Z: 21 29.684 2.057 0.807 0.900 0.900 0.650 CB 1.417 21 residues pruned to eliminate duplicates Z: 29 33.071 2.121 0.774 0.798 0.857 0.714 CB 1.492 29 residues pruned to eliminate duplicates Z: 22 32.430 2.090 0.769 0.889 1.000 0.810 CB 1.378 22 residues pruned to eliminate duplicates Z: 14 16.905 2.112 0.865 0.486 0.769 0.692 CB 1.570 15 residues pruned to eliminate duplicates Z: 22 26.063 1.989 0.584 0.866 0.952 0.667 CB 1.387 22 residues pruned to eliminate duplicates Z: 22 24.150 2.037 0.398 0.896 0.952 0.905 CB 1.392 22 residues pruned to eliminate duplicates Z: 16 7.402 1.731 0.431 0.522 0.800 0.667 CB 0.943 16 residues pruned to eliminate duplicates Z: 12 15.388 2.020 1.082 0.640 0.818 0.727 CB 1.183 12 residues pruned to eliminate duplicates Z: 38 40.125 2.088 0.767 0.784 1.000 0.919 CB 1.393 22 residues pruned to eliminate duplicates Z: 22 35.505 2.069 0.914 0.864 1.000 0.762 CB 1.435 24 residues pruned to eliminate duplicates Z: 22 31.276 2.032 0.685 0.920 1.000 0.810 CB 1.404 22 residues pruned to eliminate duplicates Z: 10 21.526 2.175 0.571 0.821 1.000 0.444 CB 1.590 10 residues pruned to eliminate duplicates Z: 15 34.910 2.113 1.261 0.943 1.000 0.857 CB 1.353 15 residues pruned to eliminate duplicates Z: 22 32.515 2.020 1.079 0.925 0.952 0.571 CB 1.245 22 residues pruned to eliminate duplicates Z: 74 57.467 2.132 0.906 0.679 0.973 0.685 CB 1.444 80 residues pruned to eliminate duplicates Z: 15 18.413 2.045 0.711 0.491 0.929 0.571 CB 1.529 15 residues pruned to eliminate duplicates Z: 84 45.107 2.006 0.790 0.655 0.952 0.687 CB 1.254 77 residues pruned to eliminate duplicates Z: 10 20.688 2.067 0.823 0.870 0.889 0.667 CA 1.503 10 residues pruned to eliminate duplicates Z: 10 16.773 2.028 0.377 0.906 1.000 1.000 CB 1.423 10 residues pruned to eliminate duplicates Z: 15 15.499 1.957 0.700 0.499 0.929 0.571 CB 1.342 15 residues pruned to eliminate duplicates Z: 32 23.792 2.049 0.627 0.639 0.839 0.677 CB 1.342 25 residues pruned to eliminate duplicates Z: 23 30.368 2.029 0.602 0.859 1.000 0.909 CB 1.465 23 residues pruned to eliminate duplicates Z: 21 42.083 2.137 0.957 0.924 1.000 0.900 CB 1.579 21 residues pruned to eliminate duplicates Z: 19 19.890 2.015 0.897 0.394 1.000 0.778 CB 1.371 19 residues pruned to eliminate duplicates Z: 23 31.894 2.004 0.785 0.817 0.955 0.727 CB 1.512 23 residues pruned to eliminate duplicates Z: 36 44.308 2.148 0.906 0.797 0.943 0.714 CB 1.496 35 residues pruned to eliminate duplicates Z: 9 25.161 2.325 0.635 0.893 1.000 0.625 CB 1.680 9 residues pruned to eliminate duplicates Z: 22 33.492 2.100 0.730 0.891 1.000 0.857 CB 1.446 22 residues pruned to eliminate duplicates Z: 14 19.741 1.987 0.731 0.700 0.923 0.923 CB 1.437 14 residues pruned to eliminate duplicates Z: 10 12.616 1.985 0.119 0.906 1.000 1.000 CB 1.346 10 residues pruned to eliminate duplicates Z: 11 23.351 2.069 0.769 0.908 1.000 0.700 CB 1.433 11 residues pruned to eliminate duplicates Z: 22 27.502 2.044 0.643 0.911 0.905 0.905 CB 1.400 22 residues pruned to eliminate duplicates Z: 49 41.115 2.046 0.822 0.629 0.979 0.688 CB 1.439 49 residues pruned to eliminate duplicates Z: 37 31.749 2.011 0.886 0.627 0.944 0.806 CB 1.311 37 residues pruned to eliminate duplicates Z: 22 35.344 2.077 0.912 0.898 1.000 0.857 CB 1.390 22 residues pruned to eliminate duplicates Z: 10 32.757 2.319 0.955 0.928 1.000 1.000 CB 1.686 10 residues pruned to eliminate duplicates Z: 21 25.204 2.070 0.551 0.858 0.900 0.800 CB 1.436 21 residues pruned to eliminate duplicates Z: 15 11.777 1.815 0.684 0.366 0.857 0.571 CA 1.387 15 residues pruned to eliminate duplicates Z: 39 32.575 2.006 0.872 0.655 0.947 0.763 CB 1.286 39 residues pruned to eliminate duplicates Z: 46 40.182 2.025 0.890 0.632 0.978 0.756 CB 1.414 47 residues pruned to eliminate duplicates Z: 23 30.649 2.035 0.688 0.869 1.000 0.773 CB 1.389 23 residues pruned to eliminate duplicates Z: 11 19.618 1.870 0.725 0.861 1.000 0.800 CB 1.413 11 residues pruned to eliminate duplicates Z: 38 36.538 2.105 0.811 0.751 0.919 0.784 CB 1.371 38 residues pruned to eliminate duplicates Z: 14 12.675 1.780 0.228 0.818 1.000 0.846 CB 1.220 14 residues pruned to eliminate duplicates Z: 22 29.288 1.964 0.865 0.919 0.905 0.857 CB 1.360 22 residues pruned to eliminate duplicates Z: 29 29.964 2.045 0.811 0.625 0.964 0.750 CB 1.409 29 residues pruned to eliminate duplicates Z: 39 33.725 2.012 0.800 0.758 0.921 0.763 CB 1.304 39 residues pruned to eliminate duplicates Z: 9 5.203 1.682 0.626 0.499 0.750 0.375 CB 0.897 9 residues pruned to eliminate duplicates Z: 36 42.248 2.155 0.748 0.763 1.000 0.714 CB 1.501 36 residues pruned to eliminate duplicates Z: 8 13.212 1.752 0.390 0.877 1.000 0.571 CB 1.489 8 residues pruned to eliminate duplicates Z: 10 15.581 1.971 0.573 0.830 1.000 0.667 CB 1.260 10 residues pruned to eliminate duplicates Z: 45 36.689 2.033 0.893 0.633 0.977 0.659 CB 1.298 45 residues pruned to eliminate duplicates Z: 22 30.475 2.088 0.926 0.907 0.952 0.857 CB 1.234 22 residues pruned to eliminate duplicates Z: 22 29.592 2.041 0.746 0.887 0.905 0.714 CB 1.443 22 residues pruned to eliminate duplicates Z: 42 34.748 2.037 0.785 0.715 0.951 0.707 CB 1.291 42 residues pruned to eliminate duplicates Z: 22 33.338 2.092 0.847 0.889 1.000 0.905 CB 1.355 22 residues pruned to eliminate duplicates Z: 38 35.372 2.085 0.823 0.782 0.919 0.676 CB 1.299 38 residues pruned to eliminate duplicates Z: 16 26.971 2.036 1.187 0.903 0.933 0.733 CB 1.194 16 residues pruned to eliminate duplicates Z: 21 28.314 2.102 0.588 0.888 1.000 0.750 CB 1.367 21 residues pruned to eliminate duplicates Z: 74 45.212 2.051 0.935 0.602 0.959 0.808 CB 1.262 74 residues pruned to eliminate duplicates Z: 22 31.912 2.067 1.069 0.921 0.952 0.524 CB 1.203 22 residues pruned to eliminate duplicates Z: 8 4.740 1.615 0.504 0.372 0.857 0.429 CB 0.987 8 residues pruned to eliminate duplicates Z: 11 13.952 1.976 0.591 0.712 0.900 0.700 CB 1.286 11 residues pruned to eliminate duplicates Z: 22 29.616 2.043 0.700 0.886 0.905 0.857 CB 1.483 22 residues pruned to eliminate duplicates Z: 21 31.710 2.113 0.719 0.889 1.000 0.750 CB 1.405 21 residues pruned to eliminate duplicates Z: 22 27.678 2.002 0.606 0.876 0.952 0.810 CB 1.434 22 residues pruned to eliminate duplicates Z: 23 34.383 2.197 1.049 0.846 0.909 0.682 CB 1.331 23 residues pruned to eliminate duplicates Z: 22 25.783 2.006 0.462 0.879 0.952 0.810 CB 1.461 22 residues pruned to eliminate duplicates Z: 9 5.991 1.744 0.260 0.510 0.875 0.375 CB 1.091 9 residues pruned to eliminate duplicates Z: 46 35.822 2.034 0.781 0.592 0.956 0.711 CB 1.412 46 residues pruned to eliminate duplicates Z: 18 15.756 2.047 0.830 0.373 0.941 0.529 CB 1.242 18 residues pruned to eliminate duplicates Z: 12 24.905 2.032 0.870 0.851 1.000 0.727 CB 1.463 12 residues pruned to eliminate duplicates Z: 14 28.854 2.083 1.249 0.913 0.923 0.769 CB 1.310 14 residues pruned to eliminate duplicates Z: 62 42.251 2.058 0.746 0.625 0.934 0.607 CB 1.432 61 residues pruned to eliminate duplicates Z: 33 32.703 2.031 0.721 0.693 0.938 0.781 CB 1.479 33 residues pruned to eliminate duplicates Z: 59 43.201 2.049 0.907 0.597 0.948 0.690 CB 1.395 59 residues pruned to eliminate duplicates Z: 22 27.310 1.997 0.771 0.903 0.905 0.476 CB 1.327 22 residues pruned to eliminate duplicates Z: 10 24.558 2.026 1.048 0.901 1.000 0.778 CB 1.408 10 residues pruned to eliminate duplicates Z: 23 32.978 2.035 0.776 0.920 1.000 0.818 CB 1.370 23 residues pruned to eliminate duplicates Z: 88 53.311 2.076 0.969 0.658 0.966 0.724 CB 1.251 87 residues pruned to eliminate duplicates Z: 23 31.012 2.200 0.927 0.885 0.864 0.818 CB 1.304 23 residues pruned to eliminate duplicates Z: 29 32.028 2.107 0.794 0.691 0.929 0.857 CB 1.448 29 residues pruned to eliminate duplicates Z: 21 12.663 1.905 0.585 0.510 0.850 0.500 CB 1.093 21 residues pruned to eliminate duplicates Z: 22 35.426 2.079 0.882 0.887 1.000 0.714 CB 1.425 22 residues pruned to eliminate duplicates Z: 9 12.710 1.951 0.577 0.495 0.875 0.750 C 1.676 9 residues pruned to eliminate duplicates Z: 8 8.350 1.840 0.002 0.713 1.000 1.000 N 1.411 8 residues pruned to eliminate duplicates Z: 22 28.023 2.018 0.734 0.879 0.905 0.810 CB 1.401 22 residues pruned to eliminate duplicates Z: 33 32.302 2.137 0.613 0.777 0.938 0.719 CB 1.384 33 residues pruned to eliminate duplicates Z: 14 31.837 2.174 1.061 0.920 1.000 0.846 CB 1.388 14 residues pruned to eliminate duplicates Z: 23 30.574 2.005 0.644 0.870 1.000 0.727 CB 1.443 23 residues pruned to eliminate duplicates Z: 14 19.736 2.030 0.426 0.871 0.923 0.923 CB 1.494 14 residues pruned to eliminate duplicates Z: 33 32.008 1.996 0.724 0.714 0.969 0.719 CB 1.399 33 residues pruned to eliminate duplicates Z: 23 38.373 2.176 0.919 0.921 1.000 0.818 CB 1.379 23 residues pruned to eliminate duplicates Z: 24 24.531 2.085 0.859 0.886 0.739 0.522 CB 1.288 24 residues pruned to eliminate duplicates Z: 9 9.366 1.766 0.529 0.686 0.875 0.750 CB 1.182 9 residues pruned to eliminate duplicates Z: 53 38.046 2.051 0.874 0.588 0.981 0.750 CB 1.286 53 residues pruned to eliminate duplicates Z: 11 18.776 1.995 0.648 0.862 1.000 0.800 CB 1.325 11 residues pruned to eliminate duplicates Z: 10 22.905 1.897 1.275 0.836 1.000 0.556 CB 1.324 10 residues pruned to eliminate duplicates Z: 11 24.598 2.068 0.543 0.924 1.000 1.000 CB 1.713 11 residues pruned to eliminate duplicates Z: 58 42.424 2.098 0.796 0.629 0.947 0.561 CB 1.394 58 residues pruned to eliminate duplicates Z: 25 30.643 2.108 0.584 0.733 1.000 0.917 CB 1.519 25 residues pruned to eliminate duplicates Z: 36 38.840 2.160 0.676 0.739 0.943 0.829 CB 1.552 36 residues pruned to eliminate duplicates Z: 8 2.783 1.398 0.391 0.309 0.857 0.286 CB 0.780 Z: 23 28.018 1.964 0.659 0.868 1.000 0.864 CB 1.341 23 residues pruned to eliminate duplicates Z: 16 15.400 1.968 0.742 0.515 0.867 0.600 CB 1.318 16 residues pruned to eliminate duplicates Z: 35 29.580 1.949 0.729 0.655 0.971 0.794 CB 1.343 35 residues pruned to eliminate duplicates Z: 15 23.246 2.038 0.487 0.935 1.000 0.929 CB 1.428 15 residues pruned to eliminate duplicates Z: 35 28.225 2.024 0.626 0.634 0.941 0.765 CB 1.377 35 residues pruned to eliminate duplicates Z: 19 15.779 2.056 0.646 0.454 0.944 0.667 CB 1.220 19 residues pruned to eliminate duplicates Z: 23 29.375 1.947 0.651 0.878 1.000 0.682 CB 1.414 23 residues pruned to eliminate duplicates Z: 31 26.677 2.014 0.624 0.693 0.933 0.800 CB 1.338 31 residues pruned to eliminate duplicates Z: 14 16.321 1.978 0.574 0.544 1.000 0.769 CB 1.393 14 residues pruned to eliminate duplicates Z: 20 28.497 2.040 0.613 0.877 1.000 0.789 CB 1.443 20 residues pruned to eliminate duplicates Z: 9 2.809 1.460 -0.095 0.402 0.750 0.500 O 1.111 Z: 36 43.752 2.189 0.754 0.795 0.943 0.743 CB 1.578 36 residues pruned to eliminate duplicates Z: 11 36.607 2.240 1.121 0.928 1.000 1.000 CB 1.707 11 residues pruned to eliminate duplicates Z: 12 25.479 2.103 1.039 0.739 1.000 0.818 CB 1.445 12 residues pruned to eliminate duplicates Z: 77 43.757 2.031 0.814 0.612 0.934 0.632 CB 1.311 77 residues pruned to eliminate duplicates Z: 46 36.083 2.025 0.854 0.631 0.933 0.622 CB 1.357 46 residues pruned to eliminate duplicates Z: 22 30.502 2.025 0.734 0.869 1.000 0.810 CB 1.384 22 residues pruned to eliminate duplicates Z: 25 25.718 2.113 1.102 0.446 1.000 0.792 CB 1.249 25 residues pruned to eliminate duplicates Z: 14 23.970 2.105 0.584 0.939 1.000 0.923 CB 1.385 14 residues pruned to eliminate duplicates Z: 10 22.460 2.119 1.128 0.886 0.889 0.667 CB 1.347 10 residues pruned to eliminate duplicates Z: 12 28.731 2.143 0.980 0.904 0.909 0.545 CB 1.599 12 residues pruned to eliminate duplicates Z: 21 32.302 2.075 0.840 0.903 0.950 0.700 CB 1.420 21 residues pruned to eliminate duplicates Z: 22 30.032 2.093 0.666 0.886 1.000 0.810 CB 1.356 22 residues pruned to eliminate duplicates Z: 25 30.532 2.003 0.748 0.811 1.000 0.792 CB 1.358 25 residues pruned to eliminate duplicates Z: 33 39.601 2.078 0.916 0.740 1.000 0.781 CB 1.418 33 residues pruned to eliminate duplicates Z: 22 34.405 2.093 0.777 0.885 1.000 0.762 CB 1.458 22 residues pruned to eliminate duplicates Z: 13 21.318 2.100 0.747 0.632 1.000 0.833 CB 1.482 14 residues pruned to eliminate duplicates Z: 26 32.554 2.009 1.036 0.679 0.920 0.800 CB 1.467 26 residues pruned to eliminate duplicates Z: 17 11.144 1.918 0.973 0.351 0.812 0.562 CB 1.065 17 residues pruned to eliminate duplicates Z: 7 6.892 1.698 0.533 0.581 0.833 0.833 CA 1.200 7 residues pruned to eliminate duplicates Z: 11 13.026 2.042 1.016 0.473 0.800 0.600 CB 1.285 11 residues pruned to eliminate duplicates Z: 19 11.536 1.814 0.367 0.504 0.944 0.722 CB 1.156 19 residues pruned to eliminate duplicates Z: 22 29.551 2.063 0.598 0.872 1.000 0.762 CB 1.425 22 residues pruned to eliminate duplicates Z: 9 10.265 2.005 0.331 0.476 0.875 0.500 CB 1.593 9 residues pruned to eliminate duplicates Z: 9 4.497 1.553 0.084 0.367 1.000 0.500 CB 1.090 Z: 53 44.631 2.081 0.784 0.651 0.981 0.615 CB 1.478 53 residues pruned to eliminate duplicates Z: 14 24.939 2.036 0.967 0.929 1.000 0.692 CB 1.208 14 residues pruned to eliminate duplicates Z: 31 33.619 2.037 0.957 0.642 0.967 0.733 CB 1.395 31 residues pruned to eliminate duplicates Z: 11 24.820 1.961 1.230 0.863 1.000 0.600 CB 1.317 11 residues pruned to eliminate duplicates Z: 23 49.965 2.201 0.997 0.919 1.000 0.727 CB 1.709 23 residues pruned to eliminate duplicates Z: 12 24.079 2.146 0.516 0.942 1.000 0.909 CB 1.547 12 residues pruned to eliminate duplicates Z: 11 15.735 1.888 0.922 0.797 0.800 0.600 CB 1.322 11 residues pruned to eliminate duplicates Z: 22 30.434 2.088 0.635 0.885 1.000 0.762 CB 1.404 22 residues pruned to eliminate duplicates Z: 7 6.285 1.852 0.304 0.643 1.000 0.667 CB 0.929 7 residues pruned to eliminate duplicates Z: 11 28.257 2.053 1.202 0.924 1.000 0.800 CB 1.387 11 residues pruned to eliminate duplicates Z: 16 10.147 1.856 0.667 0.455 0.800 0.600 CB 1.109 16 residues pruned to eliminate duplicates Z: 31 30.907 2.076 0.680 0.671 0.933 0.800 CB 1.480 31 residues pruned to eliminate duplicates Z: 13 27.558 2.107 0.915 0.880 1.000 0.833 CB 1.429 13 residues pruned to eliminate duplicates Z: 11 26.818 2.053 1.132 0.907 1.000 0.700 CB 1.378 11 residues pruned to eliminate duplicates Z: 12 17.687 1.913 0.772 0.661 1.000 0.818 CB 1.355 12 residues pruned to eliminate duplicates Z: 22 28.951 2.040 0.568 0.911 0.952 0.952 CB 1.469 22 residues pruned to eliminate duplicates Z: 24 28.724 1.974 0.938 0.624 0.957 0.652 CB 1.456 24 residues pruned to eliminate duplicates Z: 35 40.556 2.099 0.817 0.808 0.971 0.647 CB 1.436 35 residues pruned to eliminate duplicates Z: 12 13.516 1.929 0.258 0.814 1.000 0.636 CB 1.278 12 residues pruned to eliminate duplicates Z: 12 12.133 1.961 0.811 0.484 0.818 0.727 CB 1.280 12 residues pruned to eliminate duplicates Z: 22 28.082 1.968 0.532 0.912 1.000 0.810 CB 1.440 22 residues pruned to eliminate duplicates Z: 54 34.038 1.999 0.773 0.600 0.981 0.679 CB 1.222 54 residues pruned to eliminate duplicates Z: 39 39.851 2.086 0.897 0.570 1.000 0.711 CB 1.527 39 residues pruned to eliminate duplicates Z: 11 21.157 1.857 1.029 0.877 1.000 0.400 CB 1.289 11 residues pruned to eliminate duplicates Z: 19 25.403 1.924 0.637 0.849 1.000 0.778 CB 1.409 19 residues pruned to eliminate duplicates Z: 33 26.516 2.038 0.674 0.623 0.906 0.656 CB 1.351 33 residues pruned to eliminate duplicates 189 residues left after pruning, divided into chains as follows: A: 95 B: 94 CC for partial structure against native data = 43.07 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.415, Connect. = 0.757 for dens.mod. cycle 1 = 0.300, Contrast = 0.464, Connect. = 0.776 for dens.mod. cycle 2 = 0.300, Contrast = 0.563, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.572, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.582, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.587, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.593, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.596, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.599, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.601, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1163 peaks > 0.5 sigma used to seed fragment search Space for about 233 unique residues taking solvent into account 264 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 38.429 2.358 0.924 0.948 1.000 0.846 CB 1.622 B: 22 40.862 2.344 0.612 0.916 0.905 0.667 CB 1.842 14 residues pruned to eliminate duplicates C: 22 34.043 2.116 0.738 0.859 0.952 0.762 CB 1.561 D: 23 32.455 2.120 0.595 0.877 0.955 0.682 CB 1.557 22 residues pruned to eliminate duplicates E: 14 35.297 2.327 0.775 0.912 0.923 0.846 CB 1.819 14 residues pruned to eliminate duplicates F: 23 43.012 2.184 0.997 0.905 0.955 0.682 CB 1.569 G: 24 50.254 2.270 1.102 0.909 0.957 0.696 CB 1.629 23 residues pruned to eliminate duplicates H: 11 24.917 2.117 0.532 0.868 1.000 0.700 CA 1.775 11 residues pruned to eliminate duplicates I: 14 34.495 2.291 0.911 0.918 0.923 0.923 CB 1.669 14 residues pruned to eliminate duplicates J: 22 33.509 2.175 0.587 0.883 0.952 0.714 CB 1.608 22 residues pruned to eliminate duplicates K: 22 36.526 2.149 0.711 0.864 1.000 0.667 CB 1.589 23 residues pruned to eliminate duplicates L: 82 60.832 2.233 0.743 0.647 0.951 0.704 CB 1.592 22 residues pruned to eliminate duplicates M: 22 33.715 2.135 0.572 0.864 1.000 0.762 CB 1.607 22 residues pruned to eliminate duplicates N: 14 38.219 2.353 0.961 0.947 1.000 0.769 CB 1.587 14 residues pruned to eliminate duplicates O: 109 68.348 2.186 0.848 0.636 0.954 0.722 CB 1.503 129 residues pruned to eliminate duplicates P: 13 39.940 2.405 0.755 0.941 1.000 1.000 CB 1.896 Q: 23 45.005 2.176 0.996 0.921 0.955 0.818 CB 1.628 23 residues pruned to eliminate duplicates R: 23 33.466 2.150 0.593 0.875 0.955 0.727 CB 1.587 S: 14 43.913 2.321 1.110 0.934 1.000 0.923 CB 1.734 14 residues pruned to eliminate duplicates T: 23 44.784 2.161 1.011 0.935 0.955 0.818 CB 1.604 23 residues pruned to eliminate duplicates U: 24 31.534 2.058 0.686 0.871 0.957 0.696 CB 1.445 24 residues pruned to eliminate duplicates V: 85 62.298 2.206 0.800 0.645 0.964 0.726 CB 1.551 85 residues pruned to eliminate duplicates W: 15 40.681 2.257 1.118 0.937 1.000 0.929 CB 1.583 15 residues pruned to eliminate duplicates X: 79 55.358 2.135 0.762 0.611 0.962 0.628 CB 1.561 45 residues pruned to eliminate duplicates Y: 46 37.633 2.175 0.652 0.621 0.911 0.622 CB 1.530 31 residues pruned to eliminate duplicates Z: 23 35.630 2.120 0.593 0.863 1.000 0.818 CB 1.651 23 residues pruned to eliminate duplicates Z: 69 52.520 2.237 0.707 0.623 0.971 0.691 CB 1.529 69 residues pruned to eliminate duplicates Z: 56 52.880 2.190 0.820 0.632 0.964 0.691 CB 1.640 56 residues pruned to eliminate duplicates Z: 12 32.065 2.054 0.967 0.892 1.000 0.727 CB 1.719 12 residues pruned to eliminate duplicates Z: 28 21.620 2.051 0.622 0.559 0.852 0.778 CB 1.386 28 residues pruned to eliminate duplicates Z: 14 14.653 1.922 0.640 0.506 0.923 0.462 CB 1.389 14 residues pruned to eliminate duplicates Z: 23 30.504 2.145 0.533 0.891 0.955 0.727 CB 1.490 23 residues pruned to eliminate duplicates Z: 10 21.919 2.260 0.657 0.860 0.889 0.778 CB 1.614 10 residues pruned to eliminate duplicates Z: 83 68.597 2.251 0.841 0.671 0.976 0.744 CB 1.600 83 residues pruned to eliminate duplicates Z: 13 40.779 2.396 0.790 0.930 1.000 0.833 CB 1.920 13 residues pruned to eliminate duplicates Z: 36 49.130 2.276 0.797 0.725 0.943 0.657 CB 1.757 121 residues pruned to eliminate duplicates Z: 23 34.317 2.174 0.630 0.899 0.955 0.864 CB 1.546 23 residues pruned to eliminate duplicates Z: 12 16.761 2.153 0.352 0.662 1.000 0.636 CB 1.494 12 residues pruned to eliminate duplicates Z: 13 15.376 1.910 0.958 0.580 0.750 0.667 CB 1.465 13 residues pruned to eliminate duplicates Z: 14 43.205 2.345 1.255 0.926 1.000 0.692 CB 1.588 Z: 22 33.195 2.171 0.452 0.882 1.000 0.762 CB 1.662 22 residues pruned to eliminate duplicates Z: 36 47.043 2.309 0.662 0.769 0.943 0.743 CB 1.731 36 residues pruned to eliminate duplicates Z: 24 35.902 2.048 0.691 0.923 1.000 0.870 CB 1.519 15 residues pruned to eliminate duplicates Z: 23 39.203 2.133 1.084 0.899 0.864 0.455 CB 1.557 23 residues pruned to eliminate duplicates Z: 22 35.418 2.222 0.583 0.894 1.000 0.762 CB 1.576 Z: 23 33.189 2.093 0.782 0.872 0.955 0.818 CB 1.449 23 residues pruned to eliminate duplicates Z: 22 37.375 2.169 0.870 0.897 0.952 0.619 CB 1.511 22 residues pruned to eliminate duplicates Z: 32 42.692 2.211 0.818 0.715 1.000 0.774 CB 1.569 22 residues pruned to eliminate duplicates Z: 15 37.512 2.281 0.839 0.945 1.000 0.929 CB 1.654 15 residues pruned to eliminate duplicates Z: 9 14.596 2.263 0.543 0.677 0.875 0.625 CB 1.435 Z: 10 19.748 2.091 0.497 0.880 0.889 0.889 CB 1.715 10 residues pruned to eliminate duplicates Z: 11 20.861 2.080 0.386 0.874 1.000 0.900 CA 1.666 11 residues pruned to eliminate duplicates Z: 95 59.954 2.195 0.800 0.607 0.936 0.691 CB 1.510 95 residues pruned to eliminate duplicates Z: 24 28.566 2.019 0.727 0.868 0.957 0.696 CB 1.305 24 residues pruned to eliminate duplicates Z: 39 36.444 2.115 0.880 0.604 0.895 0.684 CB 1.506 39 residues pruned to eliminate duplicates Z: 39 46.287 2.223 0.697 0.772 0.947 0.763 CB 1.651 39 residues pruned to eliminate duplicates Z: 12 11.005 2.091 0.461 0.589 0.818 0.545 CB 1.219 10 residues pruned to eliminate duplicates Z: 91 60.416 2.202 0.705 0.618 0.933 0.633 CB 1.626 146 residues pruned to eliminate duplicates Z: 22 35.083 2.130 0.718 0.869 0.952 0.667 CB 1.605 22 residues pruned to eliminate duplicates Z: 22 34.492 2.162 0.622 0.861 0.952 0.810 CB 1.656 22 residues pruned to eliminate duplicates Z: 11 17.192 1.903 0.632 0.831 0.900 0.700 CA 1.461 Z: 10 21.762 2.119 0.653 0.898 0.889 0.778 CA 1.667 10 residues pruned to eliminate duplicates Z: 83 60.116 2.202 0.687 0.663 0.951 0.707 CB 1.615 83 residues pruned to eliminate duplicates Z: 39 42.767 2.206 0.730 0.708 0.921 0.711 CB 1.633 39 residues pruned to eliminate duplicates Z: 23 42.503 2.185 0.919 0.895 0.955 0.818 CB 1.624 23 residues pruned to eliminate duplicates Z: 14 39.652 2.338 0.855 0.947 1.000 1.000 CA 1.753 14 residues pruned to eliminate duplicates Z: 24 44.409 2.234 0.896 0.921 1.000 0.652 CB 1.539 24 residues pruned to eliminate duplicates Z: 24 49.892 2.303 0.828 0.902 1.000 0.739 CB 1.763 24 residues pruned to eliminate duplicates Z: 37 42.335 2.250 0.558 0.692 1.000 0.750 CB 1.689 7 residues pruned to eliminate duplicates Z: 11 13.035 2.009 0.586 0.572 0.800 0.500 CB 1.508 11 residues pruned to eliminate duplicates Z: 17 15.093 2.105 0.720 0.464 0.812 0.625 CB 1.331 13 residues pruned to eliminate duplicates Z: 24 31.348 2.101 0.478 0.838 1.000 0.826 CB 1.574 24 residues pruned to eliminate duplicates Z: 23 36.878 2.089 0.783 0.848 0.955 0.727 CA 1.640 23 residues pruned to eliminate duplicates Z: 54 53.578 2.275 0.787 0.667 0.925 0.660 CB 1.679 54 residues pruned to eliminate duplicates Z: 10 20.760 2.137 0.507 0.883 0.889 0.778 CA 1.748 10 residues pruned to eliminate duplicates Z: 53 47.295 2.194 0.841 0.577 0.981 0.654 CB 1.538 53 residues pruned to eliminate duplicates Z: 59 48.123 2.229 0.800 0.615 0.948 0.759 CB 1.490 59 residues pruned to eliminate duplicates Z: 23 34.349 2.121 0.549 0.883 1.000 0.727 CB 1.611 23 residues pruned to eliminate duplicates Z: 23 44.664 2.164 1.089 0.927 0.955 0.727 CB 1.546 23 residues pruned to eliminate duplicates Z: 91 55.870 2.133 0.829 0.591 0.922 0.689 CB 1.500 91 residues pruned to eliminate duplicates Z: 11 27.368 2.115 0.744 0.888 1.000 0.600 CB 1.691 11 residues pruned to eliminate duplicates Z: 29 39.513 2.217 0.739 0.748 0.893 0.714 CB 1.739 10 residues pruned to eliminate duplicates Z: 14 13.538 2.230 0.344 0.437 0.923 0.615 CB 1.448 14 residues pruned to eliminate duplicates Z: 24 25.173 2.034 0.266 0.901 0.957 0.913 CB 1.521 24 residues pruned to eliminate duplicates Z: 24 24.837 1.949 0.828 0.641 0.913 0.652 CB 1.396 24 residues pruned to eliminate duplicates Z: 22 38.510 2.179 0.679 0.901 1.000 0.810 CB 1.640 22 residues pruned to eliminate duplicates Z: 15 42.480 2.254 1.229 0.943 1.000 0.786 CB 1.566 21 residues pruned to eliminate duplicates Z: 15 35.567 2.234 0.811 0.926 1.000 0.786 CB 1.648 15 residues pruned to eliminate duplicates Z: 9 16.994 1.999 0.532 0.869 0.875 0.750 CA 1.638 9 residues pruned to eliminate duplicates Z: 39 37.433 2.107 0.837 0.642 0.921 0.763 CB 1.492 39 residues pruned to eliminate duplicates Z: 15 30.575 2.271 0.502 0.931 1.000 1.000 CB 1.674 15 residues pruned to eliminate duplicates Z: 95 58.276 2.203 0.730 0.582 0.957 0.723 CB 1.522 95 residues pruned to eliminate duplicates Z: 22 34.092 2.167 0.611 0.891 1.000 0.714 CB 1.531 22 residues pruned to eliminate duplicates Z: 22 31.991 2.207 0.495 0.869 1.000 0.762 CB 1.545 22 residues pruned to eliminate duplicates Z: 44 37.701 2.095 0.685 0.636 0.953 0.791 CA 1.503 44 residues pruned to eliminate duplicates Z: 14 30.342 2.189 0.788 0.865 1.000 0.923 CB 1.575 14 residues pruned to eliminate duplicates Z: 22 33.456 2.130 0.527 0.876 0.952 0.810 CB 1.713 22 residues pruned to eliminate duplicates Z: 48 44.183 2.191 0.682 0.623 0.957 0.723 CB 1.628 32 residues pruned to eliminate duplicates Z: 15 12.441 2.041 0.638 0.456 0.857 0.500 CB 1.214 15 residues pruned to eliminate duplicates Z: 81 64.284 2.204 0.797 0.652 0.950 0.675 CB 1.658 105 residues pruned to eliminate duplicates Z: 40 43.705 2.204 0.752 0.744 0.949 0.769 CB 1.535 40 residues pruned to eliminate duplicates Z: 23 32.016 2.149 0.580 0.879 0.955 0.727 CB 1.526 23 residues pruned to eliminate duplicates Z: 13 12.885 1.985 0.811 0.540 0.917 0.500 CB 1.085 13 residues pruned to eliminate duplicates Z: 23 34.512 2.132 0.566 0.895 1.000 0.864 CB 1.581 23 residues pruned to eliminate duplicates Z: 72 47.280 2.177 0.726 0.543 0.915 0.648 CB 1.565 63 residues pruned to eliminate duplicates Z: 47 44.470 2.173 0.701 0.619 0.978 0.696 CB 1.620 47 residues pruned to eliminate duplicates Z: 82 61.481 2.211 0.754 0.655 0.938 0.667 CB 1.625 82 residues pruned to eliminate duplicates Z: 8 4.514 1.762 0.472 0.298 0.571 0.429 CB 1.442 8 residues pruned to eliminate duplicates Z: 18 30.483 2.203 0.543 0.867 0.941 0.824 CB 1.691 18 residues pruned to eliminate duplicates Z: 23 37.461 2.153 1.103 0.879 0.864 0.636 CB 1.481 23 residues pruned to eliminate duplicates Z: 29 39.150 2.255 0.780 0.691 0.964 0.857 CB 1.604 29 residues pruned to eliminate duplicates Z: 9 15.041 2.177 0.206 0.888 0.875 0.625 CA 1.668 9 residues pruned to eliminate duplicates Z: 71 41.865 2.174 0.630 0.560 0.914 0.671 CB 1.457 124 residues pruned to eliminate duplicates Z: 37 49.190 2.248 0.719 0.797 0.972 0.806 CB 1.682 11 residues pruned to eliminate duplicates Z: 22 31.839 2.133 0.644 0.861 0.952 0.714 CB 1.529 22 residues pruned to eliminate duplicates Z: 22 36.288 2.226 0.561 0.890 1.000 0.905 CB 1.640 22 residues pruned to eliminate duplicates Z: 10 16.421 2.075 0.761 0.747 0.889 0.222 CB 1.351 Z: 15 23.391 2.203 0.282 0.933 1.000 0.857 CB 1.545 Z: 12 24.210 1.959 0.998 0.838 0.909 0.455 CA 1.534 12 residues pruned to eliminate duplicates Z: 8 18.435 2.253 0.309 0.897 1.000 0.714 CB 1.691 8 residues pruned to eliminate duplicates Z: 22 37.575 2.147 0.849 0.884 0.952 0.762 CB 1.568 22 residues pruned to eliminate duplicates Z: 43 39.784 2.151 0.842 0.640 0.952 0.714 CB 1.428 29 residues pruned to eliminate duplicates Z: 23 34.536 2.142 0.642 0.915 0.955 0.909 CB 1.550 22 residues pruned to eliminate duplicates Z: 25 30.749 2.000 0.597 0.865 0.958 0.792 CB 1.502 25 residues pruned to eliminate duplicates Z: 25 31.089 1.955 0.562 0.838 1.000 0.792 CB 1.554 25 residues pruned to eliminate duplicates Z: 22 32.836 2.156 0.615 0.884 0.952 0.762 CB 1.561 22 residues pruned to eliminate duplicates Z: 37 49.052 2.254 0.662 0.782 0.972 0.806 CB 1.752 37 residues pruned to eliminate duplicates Z: 12 29.166 2.123 0.921 0.918 0.909 0.545 CB 1.673 12 residues pruned to eliminate duplicates Z: 13 20.812 2.120 0.294 0.922 1.000 0.917 CA 1.540 13 residues pruned to eliminate duplicates Z: 15 14.742 2.027 0.564 0.417 1.000 0.429 CB 1.355 15 residues pruned to eliminate duplicates Z: 13 20.497 2.009 0.663 0.794 0.917 0.833 CA 1.493 13 residues pruned to eliminate duplicates Z: 23 40.701 2.112 0.895 0.913 0.955 0.909 CB 1.608 23 residues pruned to eliminate duplicates Z: 11 21.397 1.890 0.727 0.874 1.000 0.500 CA 1.509 11 residues pruned to eliminate duplicates Z: 24 33.417 2.043 0.645 0.828 1.000 0.652 CB 1.561 24 residues pruned to eliminate duplicates Z: 96 62.306 2.235 0.791 0.637 0.926 0.716 CB 1.517 136 residues pruned to eliminate duplicates Z: 51 49.447 2.149 0.892 0.722 0.940 0.720 CB 1.497 51 residues pruned to eliminate duplicates Z: 8 9.088 2.063 0.444 0.406 0.857 0.571 CA 1.485 8 residues pruned to eliminate duplicates Z: 21 19.593 2.112 0.552 0.545 0.950 0.750 CB 1.346 Z: 40 36.399 2.194 0.556 0.725 0.897 0.769 CB 1.553 23 residues pruned to eliminate duplicates Z: 53 43.247 2.177 0.751 0.598 0.942 0.692 CB 1.520 53 residues pruned to eliminate duplicates Z: 9 13.786 2.052 0.661 0.481 0.875 0.750 CB 1.666 9 residues pruned to eliminate duplicates Z: 12 14.207 2.042 1.144 0.533 0.818 0.818 CB 1.158 12 residues pruned to eliminate duplicates Z: 11 16.595 2.204 0.561 0.582 1.000 0.800 CB 1.410 12 residues pruned to eliminate duplicates Z: 7 10.017 2.026 0.107 0.746 1.000 0.833 CB 1.463 7 residues pruned to eliminate duplicates Z: 24 31.910 2.107 0.546 0.871 0.957 0.826 CB 1.558 24 residues pruned to eliminate duplicates Z: 21 29.571 2.151 0.682 0.655 1.000 0.950 CB 1.582 21 residues pruned to eliminate duplicates Z: 22 35.189 2.101 0.747 0.863 1.000 0.571 CB 1.535 22 residues pruned to eliminate duplicates Z: 15 22.839 2.182 0.382 0.929 0.929 0.857 CB 1.526 15 residues pruned to eliminate duplicates Z: 13 24.027 2.027 0.709 0.847 0.917 0.833 CB 1.622 13 residues pruned to eliminate duplicates Z: 10 13.739 2.002 0.211 0.924 0.889 0.778 CB 1.493 10 residues pruned to eliminate duplicates Z: 51 53.849 2.253 0.869 0.631 0.960 0.680 CB 1.666 51 residues pruned to eliminate duplicates Z: 8 14.214 2.192 0.743 0.409 1.000 0.714 CA 1.546 8 residues pruned to eliminate duplicates Z: 13 17.053 1.835 0.458 0.876 1.000 0.833 CB 1.337 13 residues pruned to eliminate duplicates Z: 15 17.572 2.169 0.840 0.472 0.857 0.714 CB 1.412 15 residues pruned to eliminate duplicates Z: 74 58.649 2.193 0.772 0.620 0.973 0.630 CB 1.621 74 residues pruned to eliminate duplicates Z: 84 61.460 2.203 0.866 0.640 0.940 0.699 CB 1.531 122 residues pruned to eliminate duplicates Z: 39 39.261 2.230 0.596 0.724 0.921 0.684 CB 1.588 Z: 22 32.198 2.161 0.532 0.893 0.952 0.905 CB 1.600 22 residues pruned to eliminate duplicates Z: 38 37.495 2.067 0.876 0.653 0.973 0.784 CB 1.416 38 residues pruned to eliminate duplicates Z: 27 38.377 2.241 0.839 0.716 0.962 0.885 CA 1.562 27 residues pruned to eliminate duplicates Z: 17 16.376 1.974 0.502 0.495 0.938 0.625 CA 1.481 17 residues pruned to eliminate duplicates Z: 8 15.046 1.923 0.476 0.885 1.000 0.857 CB 1.448 8 residues pruned to eliminate duplicates Z: 23 35.066 2.266 1.144 0.523 1.000 0.864 CB 1.504 23 residues pruned to eliminate duplicates Z: 9 18.037 1.991 0.441 0.907 1.000 0.625 CB 1.580 9 residues pruned to eliminate duplicates Z: 24 54.146 2.283 1.022 0.921 1.000 0.739 CB 1.721 23 residues pruned to eliminate duplicates Z: 13 17.448 2.037 0.809 0.590 1.000 0.750 CB 1.254 13 residues pruned to eliminate duplicates Z: 12 20.222 2.007 0.579 0.866 1.000 1.000 CB 1.408 12 residues pruned to eliminate duplicates Z: 10 12.021 1.969 0.160 0.771 1.000 0.556 CB 1.380 10 residues pruned to eliminate duplicates Z: 86 61.558 2.183 0.777 0.658 0.976 0.741 CB 1.522 126 residues pruned to eliminate duplicates Z: 24 32.213 2.206 0.537 0.800 1.000 0.783 CB 1.524 24 residues pruned to eliminate duplicates Z: 22 33.094 2.216 0.500 0.878 1.000 0.905 CB 1.577 22 residues pruned to eliminate duplicates Z: 23 34.028 2.142 0.476 0.868 1.000 0.818 CB 1.678 23 residues pruned to eliminate duplicates Z: 14 36.915 2.311 0.780 0.920 1.000 1.000 CB 1.753 14 residues pruned to eliminate duplicates Z: 89 54.664 2.207 0.659 0.628 0.932 0.727 CB 1.514 89 residues pruned to eliminate duplicates Z: 12 13.172 2.068 0.700 0.410 0.909 0.545 CB 1.366 11 residues pruned to eliminate duplicates Z: 44 39.225 2.102 0.780 0.650 0.930 0.767 CB 1.494 44 residues pruned to eliminate duplicates Z: 25 28.578 1.961 0.691 0.841 0.958 0.625 CB 1.368 25 residues pruned to eliminate duplicates Z: 30 30.970 2.129 0.563 0.696 1.000 0.828 CA 1.446 Z: 13 20.678 2.009 0.556 0.905 1.000 0.667 CB 1.359 13 residues pruned to eliminate duplicates Z: 14 38.103 2.252 0.912 0.942 1.000 0.923 CB 1.703 18 residues pruned to eliminate duplicates Z: 96 62.032 2.170 0.795 0.658 0.937 0.663 CB 1.506 96 residues pruned to eliminate duplicates Z: 62 52.238 2.234 0.826 0.588 0.967 0.705 CB 1.559 62 residues pruned to eliminate duplicates Z: 82 62.356 2.257 0.663 0.679 0.951 0.691 CB 1.648 82 residues pruned to eliminate duplicates Z: 48 45.214 2.184 0.742 0.618 0.957 0.723 CB 1.620 48 residues pruned to eliminate duplicates Z: 26 32.418 2.092 0.856 0.675 0.960 0.840 CB 1.480 27 residues pruned to eliminate duplicates Z: 9 11.951 2.131 0.599 0.458 1.000 0.625 CB 1.295 9 residues pruned to eliminate duplicates Z: 27 35.719 2.158 0.874 0.642 0.962 0.846 CB 1.578 23 residues pruned to eliminate duplicates Z: 48 34.464 2.052 0.522 0.608 0.936 0.766 CB 1.551 48 residues pruned to eliminate duplicates Z: 59 45.754 2.194 0.741 0.590 0.948 0.672 CB 1.521 59 residues pruned to eliminate duplicates Z: 9 12.792 1.986 0.705 0.474 1.000 0.750 CB 1.372 9 residues pruned to eliminate duplicates Z: 13 20.824 1.983 0.726 0.879 1.000 0.500 CB 1.274 13 residues pruned to eliminate duplicates Z: 23 35.433 2.116 0.666 0.891 0.955 0.727 CB 1.614 23 residues pruned to eliminate duplicates Z: 22 27.343 2.195 0.468 0.837 0.905 0.905 CB 1.531 22 residues pruned to eliminate duplicates Z: 34 37.622 2.154 0.630 0.707 0.939 0.848 CB 1.646 30 residues pruned to eliminate duplicates Z: 37 42.341 2.137 0.781 0.712 1.000 0.778 CB 1.531 34 residues pruned to eliminate duplicates Z: 38 51.468 2.223 0.773 0.778 0.973 0.730 CB 1.727 37 residues pruned to eliminate duplicates Z: 36 42.444 2.176 0.949 0.694 0.886 0.629 CB 1.599 36 residues pruned to eliminate duplicates Z: 13 15.220 1.875 0.698 0.570 0.917 0.667 CB 1.407 13 residues pruned to eliminate duplicates Z: 73 62.181 2.269 0.757 0.629 0.972 0.681 CB 1.674 73 residues pruned to eliminate duplicates Z: 8 2.823 1.446 1.367 0.710 0.857 0.857 N 0.301 Z: 41 46.344 2.239 0.742 0.640 1.000 0.750 CB 1.648 41 residues pruned to eliminate duplicates Z: 88 64.786 2.226 0.833 0.623 0.954 0.701 CB 1.589 88 residues pruned to eliminate duplicates Z: 12 14.902 1.956 0.339 0.895 0.909 0.909 CB 1.353 12 residues pruned to eliminate duplicates Z: 37 39.204 2.125 0.813 0.640 0.944 0.889 CB 1.575 38 residues pruned to eliminate duplicates Z: 13 9.963 1.760 0.436 0.674 1.000 0.750 CB 0.970 12 residues pruned to eliminate duplicates Z: 15 38.073 2.219 0.932 0.942 1.000 1.000 CA 1.645 15 residues pruned to eliminate duplicates Z: 6 2.902 1.666 0.515 0.297 0.600 0.400 N 1.076 Z: 41 39.232 2.161 0.761 0.684 0.925 0.775 CB 1.488 37 residues pruned to eliminate duplicates Z: 11 13.660 1.917 0.431 0.710 1.000 0.600 CB 1.301 13 residues pruned to eliminate duplicates Z: 22 35.123 2.153 0.886 0.657 0.952 0.857 CA 1.713 22 residues pruned to eliminate duplicates Z: 75 62.246 2.232 0.997 0.629 0.973 0.784 CB 1.478 114 residues pruned to eliminate duplicates Z: 12 11.741 1.894 0.656 0.548 0.818 0.636 CB 1.317 12 residues pruned to eliminate duplicates Z: 30 39.303 2.319 1.034 0.491 1.000 0.793 CB 1.561 30 residues pruned to eliminate duplicates Z: 23 30.444 2.111 0.472 0.868 0.955 0.727 CB 1.599 23 residues pruned to eliminate duplicates Z: 85 52.363 2.138 0.789 0.563 0.929 0.679 CB 1.513 85 residues pruned to eliminate duplicates Z: 7 11.743 1.953 0.674 0.813 0.833 0.667 CB 1.340 Z: 96 65.647 2.192 0.790 0.633 0.979 0.695 CB 1.548 96 residues pruned to eliminate duplicates Z: 23 45.948 2.157 1.112 0.921 0.955 0.909 CB 1.585 Using tripeptides from previous cycle as seeds Z: 6 4.085 1.859 0.548 0.337 0.800 0.600 CB 0.949 Z: 6 3.536 1.562 0.294 0.314 1.000 0.400 CA 0.961 Z: 8 7.741 1.516 0.809 0.503 0.857 0.286 CA 1.241 6 residues pruned to eliminate duplicates Z: 6 4.605 1.682 0.670 0.322 0.800 0.600 CA 1.115 6 residues pruned to eliminate duplicates Z: 16 25.461 2.273 0.387 0.812 1.000 0.933 CB 1.589 23 residues pruned to eliminate duplicates Z: 25 38.160 2.167 0.951 0.798 0.958 0.833 CB 1.482 25 residues pruned to eliminate duplicates Z: 38 40.410 2.207 0.775 0.667 0.946 0.811 CB 1.536 37 residues pruned to eliminate duplicates Z: 16 32.127 2.248 0.610 0.894 0.933 0.800 CB 1.761 16 residues pruned to eliminate duplicates Z: 39 51.384 2.241 0.800 0.764 1.000 0.737 CB 1.635 38 residues pruned to eliminate duplicates Z: 15 34.568 2.247 0.853 0.910 1.000 0.786 CB 1.574 15 residues pruned to eliminate duplicates Z: 37 39.563 2.131 0.874 0.628 0.944 0.806 CB 1.550 37 residues pruned to eliminate duplicates Z: 40 40.091 2.209 0.761 0.706 0.897 0.692 CB 1.525 40 residues pruned to eliminate duplicates Z: 29 49.151 2.325 0.869 0.798 1.000 0.714 CB 1.646 29 residues pruned to eliminate duplicates Z: 97 64.436 2.228 0.767 0.649 0.958 0.698 CB 1.518 97 residues pruned to eliminate duplicates Z: 52 50.319 2.121 0.856 0.717 0.980 0.725 CB 1.499 52 residues pruned to eliminate duplicates Z: 15 34.373 2.287 0.684 0.930 1.000 0.929 CB 1.668 15 residues pruned to eliminate duplicates Z: 40 45.013 2.179 0.804 0.736 0.974 0.718 CB 1.522 40 residues pruned to eliminate duplicates Z: 40 45.440 2.169 0.845 0.699 0.974 0.692 CB 1.556 40 residues pruned to eliminate duplicates Z: 38 54.178 2.310 0.841 0.765 1.000 0.757 CB 1.655 38 residues pruned to eliminate duplicates Z: 24 52.228 2.285 1.057 0.888 1.000 0.652 CB 1.669 24 residues pruned to eliminate duplicates Z: 10 22.864 2.200 0.894 0.885 0.889 0.556 CB 1.487 10 residues pruned to eliminate duplicates Z: 40 44.558 2.179 0.801 0.712 0.949 0.769 CB 1.581 40 residues pruned to eliminate duplicates Z: 41 47.744 2.168 0.909 0.699 0.975 0.750 CB 1.560 41 residues pruned to eliminate duplicates Z: 38 50.734 2.282 0.792 0.754 1.000 0.811 CB 1.627 38 residues pruned to eliminate duplicates Z: 23 48.792 2.376 0.843 0.888 1.000 0.682 CB 1.711 23 residues pruned to eliminate duplicates Z: 58 48.260 2.244 0.796 0.626 0.930 0.684 CB 1.515 58 residues pruned to eliminate duplicates Z: 12 17.055 2.075 0.868 0.627 0.818 0.545 CB 1.438 12 residues pruned to eliminate duplicates Z: 88 67.874 2.253 0.818 0.677 0.966 0.782 CB 1.564 88 residues pruned to eliminate duplicates Z: 70 50.850 2.220 0.835 0.593 0.942 0.652 CB 1.459 70 residues pruned to eliminate duplicates Z: 60 40.871 2.170 0.677 0.552 0.966 0.644 CB 1.439 60 residues pruned to eliminate duplicates Z: 51 45.736 2.225 0.761 0.619 0.940 0.740 CB 1.569 51 residues pruned to eliminate duplicates Z: 95 62.620 2.213 0.749 0.631 0.947 0.702 CB 1.558 95 residues pruned to eliminate duplicates Z: 96 64.199 2.242 0.748 0.632 0.968 0.674 CB 1.533 96 residues pruned to eliminate duplicates Z: 45 43.606 2.240 0.723 0.646 1.000 0.727 CB 1.487 45 residues pruned to eliminate duplicates Z: 58 41.890 2.222 0.615 0.580 0.965 0.667 CB 1.483 58 residues pruned to eliminate duplicates Z: 97 67.033 2.214 0.857 0.651 0.958 0.719 CB 1.509 97 residues pruned to eliminate duplicates Z: 86 63.685 2.224 0.822 0.656 0.953 0.671 CB 1.547 86 residues pruned to eliminate duplicates Z: 97 64.732 2.217 0.800 0.633 0.969 0.698 CB 1.508 97 residues pruned to eliminate duplicates Z: 48 43.590 2.263 0.736 0.633 0.936 0.681 CB 1.526 48 residues pruned to eliminate duplicates Z: 58 47.550 2.232 0.758 0.588 0.982 0.614 CB 1.501 58 residues pruned to eliminate duplicates Z: 97 68.351 2.249 0.832 0.623 0.969 0.719 CB 1.556 97 residues pruned to eliminate duplicates Z: 6 4.539 1.923 0.458 0.283 1.000 0.600 CB 0.924 6 residues pruned to eliminate duplicates Z: 93 60.452 2.208 0.832 0.627 0.924 0.641 CB 1.496 93 residues pruned to eliminate duplicates Z: 45 45.449 2.298 0.800 0.591 0.955 0.727 CB 1.590 45 residues pruned to eliminate duplicates Z: 58 46.548 2.199 0.759 0.584 0.965 0.649 CB 1.524 58 residues pruned to eliminate duplicates Z: 83 65.095 2.257 0.849 0.660 0.963 0.695 CB 1.541 83 residues pruned to eliminate duplicates Z: 98 65.249 2.222 0.740 0.648 0.979 0.619 CB 1.523 98 residues pruned to eliminate duplicates Z: 83 59.990 2.224 0.762 0.663 0.951 0.768 CB 1.528 83 residues pruned to eliminate duplicates Z: 58 49.469 2.231 0.801 0.583 0.982 0.737 CB 1.533 58 residues pruned to eliminate duplicates Z: 56 43.476 2.150 0.752 0.596 0.945 0.709 CB 1.501 56 residues pruned to eliminate duplicates Z: 89 66.049 2.246 0.793 0.656 0.989 0.705 CB 1.530 89 residues pruned to eliminate duplicates Z: 87 63.908 2.230 0.806 0.676 0.942 0.733 CB 1.545 87 residues pruned to eliminate duplicates Z: 85 60.363 2.207 0.764 0.645 0.929 0.702 CB 1.591 85 residues pruned to eliminate duplicates Z: 58 45.221 2.205 0.756 0.566 0.982 0.649 CB 1.476 58 residues pruned to eliminate duplicates Z: 94 64.137 2.211 0.790 0.632 0.978 0.742 CB 1.517 95 residues pruned to eliminate duplicates Z: 23 33.318 2.130 0.613 0.897 1.000 0.818 CB 1.480 23 residues pruned to eliminate duplicates Z: 37 30.045 2.052 0.622 0.614 0.889 0.583 CB 1.519 37 residues pruned to eliminate duplicates Z: 87 63.387 2.207 0.797 0.665 0.977 0.663 CB 1.514 87 residues pruned to eliminate duplicates Z: 45 47.591 2.249 0.838 0.650 0.977 0.682 CB 1.544 45 residues pruned to eliminate duplicates Z: 52 45.432 2.187 0.710 0.599 1.000 0.647 CB 1.548 52 residues pruned to eliminate duplicates Z: 59 43.602 2.223 0.693 0.553 0.966 0.672 CB 1.496 59 residues pruned to eliminate duplicates Z: 51 42.823 2.195 0.750 0.589 0.940 0.640 CB 1.541 51 residues pruned to eliminate duplicates Z: 85 68.032 2.256 0.897 0.664 0.964 0.762 CB 1.544 85 residues pruned to eliminate duplicates Z: 48 46.623 2.221 0.825 0.614 0.957 0.745 CB 1.573 48 residues pruned to eliminate duplicates Z: 15 15.746 1.921 0.470 0.651 0.857 0.643 CB 1.511 15 residues pruned to eliminate duplicates Z: 23 18.110 2.068 0.543 0.586 0.864 0.636 CB 1.290 23 residues pruned to eliminate duplicates Z: 13 17.427 1.914 0.599 0.679 0.917 0.583 CA 1.522 13 residues pruned to eliminate duplicates Z: 14 16.086 1.986 0.451 0.656 0.846 0.769 CA 1.583 14 residues pruned to eliminate duplicates Z: 23 21.604 2.107 0.576 0.531 0.909 0.500 CB 1.481 23 residues pruned to eliminate duplicates Z: 23 21.585 2.080 0.570 0.520 1.000 0.636 CB 1.382 23 residues pruned to eliminate duplicates Z: 14 18.738 1.952 0.476 0.650 1.000 0.615 CB 1.570 14 residues pruned to eliminate duplicates Z: 86 64.761 2.224 0.761 0.642 0.976 0.753 CB 1.608 86 residues pruned to eliminate duplicates Z: 25 22.544 2.010 0.637 0.625 0.958 0.708 CB 1.297 23 residues pruned to eliminate duplicates 6 1.468 1.501 0.211 0.304 0.800 0.600 CB 0.561 ? Z: 6 3.628 1.704 0.595 0.229 0.600 0.400 N 1.366 6 residues pruned to eliminate duplicates Z: 15 15.256 2.016 0.632 0.494 0.929 0.643 CB 1.342 16 residues pruned to eliminate duplicates Z: 7 5.076 1.444 1.113 0.402 0.833 0.667 CB 0.904 7 residues pruned to eliminate duplicates Z: 36 43.797 2.267 0.712 0.770 0.914 0.629 CB 1.643 36 residues pruned to eliminate duplicates Z: 81 63.735 2.270 0.694 0.668 0.950 0.700 CB 1.670 81 residues pruned to eliminate duplicates Z: 82 65.346 2.256 0.700 0.681 0.975 0.778 CB 1.644 82 residues pruned to eliminate duplicates Z: 6 4.918 1.800 1.110 0.443 0.800 0.600 CA 0.768 6 residues pruned to eliminate duplicates Z: 83 64.404 2.240 0.725 0.676 0.951 0.720 CB 1.646 83 residues pruned to eliminate duplicates Z: 36 46.256 2.288 0.692 0.758 0.943 0.714 CB 1.703 36 residues pruned to eliminate duplicates Z: 36 50.734 2.314 0.718 0.790 0.971 0.914 CB 1.722 36 residues pruned to eliminate duplicates Z: 37 47.602 2.238 0.735 0.780 0.944 0.722 CB 1.690 37 residues pruned to eliminate duplicates Z: 28 45.040 2.276 0.854 0.704 1.000 0.852 CB 1.706 28 residues pruned to eliminate duplicates Z: 75 59.973 2.236 0.745 0.615 0.946 0.770 CB 1.694 75 residues pruned to eliminate duplicates Z: 31 39.207 2.191 0.694 0.713 0.967 0.767 CB 1.644 31 residues pruned to eliminate duplicates Z: 38 47.296 2.183 0.697 0.755 0.973 0.649 CA 1.719 38 residues pruned to eliminate duplicates Z: 14 29.249 2.282 0.591 0.937 1.000 1.000 CB 1.555 14 residues pruned to eliminate duplicates Z: 27 39.073 2.303 0.670 0.785 0.923 0.692 CB 1.680 27 residues pruned to eliminate duplicates Z: 37 46.550 2.201 0.724 0.780 1.000 0.611 CB 1.598 37 residues pruned to eliminate duplicates Z: 36 50.348 2.282 0.735 0.776 1.000 0.686 CB 1.685 37 residues pruned to eliminate duplicates Z: 13 45.503 2.443 0.980 0.941 1.000 1.000 CB 1.884 13 residues pruned to eliminate duplicates Z: 20 38.087 2.227 1.009 0.696 0.947 0.842 CB 1.723 20 residues pruned to eliminate duplicates Z: 23 35.635 2.214 1.010 0.596 0.955 0.727 CB 1.631 23 residues pruned to eliminate duplicates Z: 28 39.409 2.232 0.764 0.751 0.926 0.741 CB 1.663 28 residues pruned to eliminate duplicates Z: 51 51.417 2.245 0.821 0.620 0.940 0.700 CB 1.690 51 residues pruned to eliminate duplicates Z: 38 52.271 2.214 0.843 0.739 1.000 0.703 CB 1.699 38 residues pruned to eliminate duplicates Z: 27 43.654 2.320 0.747 0.779 0.962 0.577 CB 1.717 27 residues pruned to eliminate duplicates Z: 82 65.809 2.242 0.793 0.629 0.975 0.580 CB 1.652 82 residues pruned to eliminate duplicates Z: 36 56.941 2.300 0.892 0.784 1.000 0.743 CB 1.722 36 residues pruned to eliminate duplicates Z: 81 64.546 2.261 0.705 0.673 0.975 0.725 CB 1.636 81 residues pruned to eliminate duplicates Z: 36 56.013 2.279 0.827 0.790 1.000 0.829 CB 1.762 36 residues pruned to eliminate duplicates Z: 28 44.284 2.266 0.743 0.762 0.963 0.667 CA 1.776 28 residues pruned to eliminate duplicates Z: 30 34.600 2.062 0.998 0.613 0.897 0.655 CB 1.563 30 residues pruned to eliminate duplicates Z: 56 51.723 2.220 0.791 0.613 0.964 0.655 CB 1.635 56 residues pruned to eliminate duplicates Z: 80 48.710 2.134 0.682 0.599 0.924 0.658 CB 1.503 80 residues pruned to eliminate duplicates Z: 21 22.557 2.171 0.601 0.518 0.900 0.600 CB 1.583 21 residues pruned to eliminate duplicates Z: 83 60.250 2.186 0.749 0.651 0.976 0.622 CB 1.550 83 residues pruned to eliminate duplicates Z: 27 25.807 2.151 0.745 0.510 0.846 0.654 CB 1.577 27 residues pruned to eliminate duplicates Z: 83 60.187 2.181 0.748 0.646 0.976 0.695 CB 1.560 83 residues pruned to eliminate duplicates Z: 12 19.019 2.150 0.860 0.445 0.909 0.727 CB 1.669 12 residues pruned to eliminate duplicates Z: 52 39.562 2.129 0.685 0.558 0.922 0.608 CB 1.583 52 residues pruned to eliminate duplicates Z: 46 42.026 2.200 0.574 0.652 0.978 0.733 CB 1.606 46 residues pruned to eliminate duplicates Z: 19 20.475 2.160 0.821 0.376 0.944 0.556 CB 1.483 19 residues pruned to eliminate duplicates Z: 56 47.024 2.222 0.693 0.615 0.945 0.691 CB 1.598 56 residues pruned to eliminate duplicates Z: 15 15.373 2.115 0.764 0.314 0.857 0.429 CA 1.578 15 residues pruned to eliminate duplicates Z: 71 58.435 2.176 0.868 0.633 0.929 0.686 CB 1.633 71 residues pruned to eliminate duplicates Z: 47 37.208 2.148 0.899 0.501 0.870 0.522 CB 1.545 47 residues pruned to eliminate duplicates Z: 28 30.875 2.240 0.850 0.497 0.926 0.667 CB 1.554 28 residues pruned to eliminate duplicates Z: 14 16.708 2.191 0.807 0.361 0.923 0.385 CB 1.472 14 residues pruned to eliminate duplicates Z: 55 50.767 2.261 0.688 0.650 0.963 0.759 CB 1.634 55 residues pruned to eliminate duplicates Z: 50 44.682 2.181 0.751 0.606 0.959 0.735 CB 1.575 50 residues pruned to eliminate duplicates Z: 48 48.453 2.255 0.751 0.625 0.979 0.766 CB 1.625 48 residues pruned to eliminate duplicates Z: 84 64.162 2.231 0.796 0.661 0.964 0.735 CB 1.571 84 residues pruned to eliminate duplicates Z: 47 45.213 2.213 0.770 0.606 0.957 0.696 CB 1.608 47 residues pruned to eliminate duplicates Z: 57 48.626 2.201 0.701 0.656 0.982 0.607 CB 1.528 57 residues pruned to eliminate duplicates Z: 60 45.700 2.214 0.771 0.538 0.932 0.593 CB 1.568 60 residues pruned to eliminate duplicates Z: 49 42.153 2.178 0.614 0.610 0.979 0.667 CB 1.592 49 residues pruned to eliminate duplicates Z: 73 47.132 2.132 0.753 0.520 0.903 0.597 CB 1.614 73 residues pruned to eliminate duplicates Z: 49 46.037 2.193 0.802 0.584 0.979 0.646 CB 1.584 49 residues pruned to eliminate duplicates Z: 79 61.321 2.208 0.809 0.626 0.949 0.679 CB 1.628 79 residues pruned to eliminate duplicates Z: 47 44.866 2.231 0.745 0.594 0.957 0.630 CB 1.624 47 residues pruned to eliminate duplicates Z: 57 44.182 2.154 0.677 0.613 0.964 0.679 CB 1.523 57 residues pruned to eliminate duplicates Z: 48 44.791 2.204 0.768 0.598 0.979 0.766 CB 1.561 48 residues pruned to eliminate duplicates Z: 86 62.072 2.199 0.729 0.636 0.976 0.647 CB 1.595 86 residues pruned to eliminate duplicates Z: 57 44.892 2.185 0.660 0.580 0.929 0.625 CB 1.648 57 residues pruned to eliminate duplicates Z: 29 42.164 2.249 0.601 0.803 1.000 0.964 CB 1.698 29 residues pruned to eliminate duplicates Z: 73 55.367 2.201 0.780 0.647 0.889 0.639 CB 1.634 73 residues pruned to eliminate duplicates Z: 49 42.387 2.161 0.673 0.600 0.979 0.625 CB 1.570 49 residues pruned to eliminate duplicates Z: 35 34.217 2.092 0.579 0.671 0.941 0.794 CB 1.611 35 residues pruned to eliminate duplicates Z: 33 43.647 2.267 0.674 0.747 1.000 0.750 CB 1.631 33 residues pruned to eliminate duplicates Z: 80 61.041 2.207 0.744 0.629 0.962 0.696 CB 1.643 80 residues pruned to eliminate duplicates Z: 81 67.225 2.227 0.777 0.665 0.975 0.738 CB 1.671 81 residues pruned to eliminate duplicates Z: 81 62.052 2.210 0.731 0.645 0.975 0.762 CB 1.624 81 residues pruned to eliminate duplicates Z: 48 46.509 2.203 0.787 0.604 0.957 0.723 CB 1.631 48 residues pruned to eliminate duplicates Z: 40 30.882 2.050 0.614 0.606 0.897 0.667 CB 1.506 40 residues pruned to eliminate duplicates Z: 57 51.211 2.183 0.817 0.667 0.946 0.679 CB 1.562 57 residues pruned to eliminate duplicates Z: 80 65.060 2.239 0.732 0.675 0.975 0.722 CB 1.649 80 residues pruned to eliminate duplicates Z: 48 43.841 2.198 0.660 0.600 0.979 0.681 CB 1.628 48 residues pruned to eliminate duplicates Z: 94 62.317 2.243 0.709 0.622 0.968 0.688 CB 1.552 94 residues pruned to eliminate duplicates Z: 87 62.268 2.212 0.719 0.639 0.953 0.721 CB 1.626 87 residues pruned to eliminate duplicates Z: 88 61.559 2.232 0.762 0.613 0.943 0.701 CB 1.599 88 residues pruned to eliminate duplicates Z: 8 10.510 2.107 0.463 0.502 0.857 0.857 CB 1.501 8 residues pruned to eliminate duplicates Z: 87 60.326 2.209 0.714 0.637 0.953 0.744 CB 1.585 87 residues pruned to eliminate duplicates Z: 96 69.663 2.255 0.793 0.656 0.968 0.705 CB 1.579 96 residues pruned to eliminate duplicates Z: 14 14.964 2.169 0.653 0.502 0.846 0.615 CB 1.365 14 residues pruned to eliminate duplicates Z: 9 9.671 1.849 0.578 0.482 0.875 0.750 CB 1.364 9 residues pruned to eliminate duplicates Z: 15 13.407 2.132 0.562 0.470 0.786 0.643 CB 1.411 15 residues pruned to eliminate duplicates Z: 15 16.203 2.139 0.689 0.494 0.786 0.571 CB 1.535 15 residues pruned to eliminate duplicates Z: 17 17.307 2.064 0.706 0.521 0.938 0.750 CB 1.284 17 residues pruned to eliminate duplicates Z: 14 18.695 2.199 0.652 0.527 0.923 0.615 CB 1.505 14 residues pruned to eliminate duplicates Z: 15 17.792 2.064 0.775 0.499 0.929 0.643 CB 1.398 15 residues pruned to eliminate duplicates Z: 16 15.627 2.054 0.677 0.465 0.867 0.667 CB 1.400 16 residues pruned to eliminate duplicates Z: 17 13.997 2.095 0.732 0.462 0.750 0.625 CB 1.337 17 residues pruned to eliminate duplicates 188 residues left after pruning, divided into chains as follows: A: 39 B: 149 CC for partial structure against native data = 44.55 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.426, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.474, Connect. = 0.777 for dens.mod. cycle 2 = 0.300, Contrast = 0.573, Connect. = 0.806 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.589, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.593, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.597, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.604, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1192 peaks > 0.5 sigma used to seed fragment search Space for about 233 unique residues taking solvent into account 267 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 22.198 2.230 0.594 0.870 0.923 0.846 CB 1.370 B: 22 36.319 2.181 0.805 0.904 0.952 0.810 CB 1.506 14 residues pruned to eliminate duplicates C: 22 35.696 2.152 0.783 0.875 0.905 0.714 CB 1.632 D: 23 36.155 2.085 0.733 0.861 1.000 0.773 CB 1.568 22 residues pruned to eliminate duplicates E: 25 41.111 2.194 0.984 0.913 0.875 0.708 CB 1.559 F: 14 34.191 2.321 0.720 0.925 1.000 0.923 CB 1.668 14 residues pruned to eliminate duplicates G: 22 25.200 2.077 0.530 0.860 0.905 0.857 CB 1.407 22 residues pruned to eliminate duplicates H: 15 37.718 2.290 0.859 0.949 1.000 1.000 CB 1.635 15 residues pruned to eliminate duplicates I: 15 38.550 2.240 0.888 0.932 1.000 0.857 CA 1.701 15 residues pruned to eliminate duplicates J: 22 33.945 2.164 0.812 0.918 0.905 0.524 CB 1.473 22 residues pruned to eliminate duplicates K: 24 39.904 2.124 1.028 0.909 0.913 0.783 CB 1.502 24 residues pruned to eliminate duplicates L: 23 31.876 2.121 0.637 0.858 0.955 0.773 CB 1.510 23 residues pruned to eliminate duplicates M: 24 28.252 2.138 0.361 0.856 0.957 0.696 CB 1.561 24 residues pruned to eliminate duplicates N: 23 28.557 2.119 0.487 0.873 0.955 0.773 CB 1.474 O: 56 49.138 2.201 0.839 0.604 0.982 0.655 CB 1.511 37 residues pruned to eliminate duplicates P: 14 35.393 2.269 0.905 0.892 1.000 0.923 CB 1.631 14 residues pruned to eliminate duplicates Q: 10 26.693 2.205 0.813 0.907 1.000 0.778 CB 1.582 10 residues pruned to eliminate duplicates R: 58 46.551 2.226 0.734 0.645 0.930 0.667 CB 1.500 58 residues pruned to eliminate duplicates S: 23 46.924 2.152 1.223 0.894 0.955 0.773 CB 1.572 23 residues pruned to eliminate duplicates T: 24 32.231 2.053 0.638 0.846 0.913 0.696 CB 1.626 23 residues pruned to eliminate duplicates U: 14 32.581 2.291 0.702 0.931 1.000 0.846 CB 1.620 15 residues pruned to eliminate duplicates V: 22 39.599 2.239 0.840 0.927 0.952 0.857 CB 1.543 22 residues pruned to eliminate duplicates W: 22 27.362 2.157 0.377 0.886 0.952 0.810 CB 1.523 22 residues pruned to eliminate duplicates X: 15 40.157 2.263 1.041 0.917 1.000 0.500 CB 1.640 15 residues pruned to eliminate duplicates Y: 12 25.987 2.099 0.901 0.886 0.818 0.545 CB 1.733 12 residues pruned to eliminate duplicates Z: 22 35.232 2.159 0.667 0.866 0.952 0.810 CB 1.642 22 residues pruned to eliminate duplicates Z: 21 32.843 2.229 0.633 0.850 0.950 0.650 CB 1.574 21 residues pruned to eliminate duplicates Z: 81 62.118 2.204 0.765 0.674 0.963 0.675 CB 1.581 45 residues pruned to eliminate duplicates Z: 47 44.764 2.198 0.762 0.617 1.000 0.717 CB 1.526 47 residues pruned to eliminate duplicates Z: 40 41.587 2.200 0.733 0.714 0.923 0.667 CB 1.558 24 residues pruned to eliminate duplicates Z: 48 45.949 2.229 0.784 0.629 0.957 0.723 CB 1.559 47 residues pruned to eliminate duplicates Z: 20 19.165 2.090 0.873 0.363 0.842 0.474 CA 1.545 20 residues pruned to eliminate duplicates Z: 24 22.999 2.117 0.647 0.637 0.870 0.696 CB 1.392 24 residues pruned to eliminate duplicates Z: 22 29.348 2.130 0.658 0.877 0.857 0.619 CB 1.536 22 residues pruned to eliminate duplicates Z: 57 49.025 2.234 0.822 0.571 0.964 0.643 CB 1.558 47 residues pruned to eliminate duplicates Z: 39 42.282 2.228 0.677 0.753 0.895 0.763 CB 1.637 39 residues pruned to eliminate duplicates Z: 30 34.686 2.189 0.645 0.716 0.897 0.586 CB 1.641 30 residues pruned to eliminate duplicates Z: 39 49.394 2.256 0.795 0.751 0.947 0.658 CB 1.670 39 residues pruned to eliminate duplicates Z: 21 33.256 2.226 0.526 0.890 1.000 0.800 CB 1.575 21 residues pruned to eliminate duplicates Z: 58 49.281 2.213 0.835 0.604 0.930 0.719 CB 1.566 47 residues pruned to eliminate duplicates Z: 33 36.563 2.204 0.605 0.716 0.938 0.750 CB 1.602 33 residues pruned to eliminate duplicates Z: 22 29.468 2.144 0.436 0.865 0.905 0.857 CB 1.692 22 residues pruned to eliminate duplicates Z: 16 26.740 2.144 0.521 0.906 0.933 0.867 CB 1.613 16 residues pruned to eliminate duplicates Z: 82 65.069 2.235 0.786 0.683 0.963 0.741 CB 1.590 82 residues pruned to eliminate duplicates Z: 14 16.447 2.288 0.670 0.459 0.846 0.615 CB 1.472 12 residues pruned to eliminate duplicates Z: 15 31.445 2.249 0.605 0.943 1.000 0.929 CB 1.613 15 residues pruned to eliminate duplicates Z: 27 20.563 2.086 0.719 0.514 0.808 0.654 CB 1.374 27 residues pruned to eliminate duplicates Z: 16 12.980 1.852 0.774 0.502 0.867 0.533 CB 1.175 11 residues pruned to eliminate duplicates Z: 22 33.654 2.211 0.543 0.888 1.000 0.810 CB 1.551 22 residues pruned to eliminate duplicates Z: 80 57.172 2.171 0.769 0.670 0.949 0.671 CB 1.509 80 residues pruned to eliminate duplicates Z: 44 42.661 2.232 0.701 0.626 0.977 0.674 CB 1.558 44 residues pruned to eliminate duplicates Z: 98 67.944 2.219 0.755 0.668 0.959 0.773 CB 1.582 179 residues pruned to eliminate duplicates Z: 16 34.280 2.213 0.753 0.940 1.000 0.867 CB 1.585 16 residues pruned to eliminate duplicates Z: 22 35.366 2.133 0.745 0.889 0.952 0.714 CB 1.567 22 residues pruned to eliminate duplicates Z: 29 41.080 2.203 0.723 0.769 1.000 0.964 CB 1.612 29 residues pruned to eliminate duplicates Z: 53 55.257 2.145 0.904 0.723 0.962 0.712 CB 1.595 52 residues pruned to eliminate duplicates Z: 13 17.771 2.020 0.491 0.733 1.000 0.833 CB 1.381 13 residues pruned to eliminate duplicates Z: 22 31.152 2.163 0.465 0.864 0.952 0.762 CB 1.652 22 residues pruned to eliminate duplicates Z: 39 42.112 2.239 0.704 0.685 0.947 0.684 CB 1.595 40 residues pruned to eliminate duplicates Z: 9 25.328 2.244 0.574 0.904 1.000 0.625 CA 1.805 9 residues pruned to eliminate duplicates Z: 40 40.857 2.183 0.724 0.695 0.897 0.667 CB 1.621 40 residues pruned to eliminate duplicates Z: 10 22.683 2.074 0.477 0.896 1.000 0.778 CB 1.769 10 residues pruned to eliminate duplicates Z: 49 41.792 2.202 0.734 0.579 0.958 0.625 CB 1.527 Z: 23 32.714 2.150 0.547 0.856 0.955 0.636 CB 1.620 23 residues pruned to eliminate duplicates Z: 11 26.842 2.100 1.023 0.898 0.900 0.800 CB 1.587 11 residues pruned to eliminate duplicates Z: 17 15.565 1.997 0.733 0.312 1.000 0.562 CB 1.385 17 residues pruned to eliminate duplicates Z: 51 37.712 2.070 0.852 0.530 0.940 0.700 CB 1.437 51 residues pruned to eliminate duplicates Z: 13 20.578 2.201 0.897 0.550 0.917 0.667 CB 1.479 Z: 23 31.486 2.084 0.604 0.885 0.955 0.864 CB 1.518 23 residues pruned to eliminate duplicates Z: 11 26.728 2.042 0.952 0.827 1.000 0.500 CB 1.597 11 residues pruned to eliminate duplicates Z: 58 50.589 2.227 0.875 0.588 0.965 0.649 CB 1.529 62 residues pruned to eliminate duplicates Z: 10 16.294 2.018 0.562 0.814 0.889 0.889 CB 1.476 Z: 45 40.351 2.221 0.626 0.618 0.909 0.750 CB 1.658 45 residues pruned to eliminate duplicates Z: 23 33.949 2.121 0.651 0.887 0.955 0.864 CB 1.561 23 residues pruned to eliminate duplicates Z: 10 21.218 2.195 0.325 0.830 1.000 0.778 CA 1.828 10 residues pruned to eliminate duplicates Z: 50 47.686 2.213 0.806 0.624 0.918 0.653 CB 1.651 50 residues pruned to eliminate duplicates Z: 15 36.477 2.174 0.978 0.904 1.000 0.714 CB 1.615 Z: 23 34.408 2.150 0.514 0.870 1.000 0.909 CB 1.645 23 residues pruned to eliminate duplicates Z: 22 37.851 2.179 0.695 0.905 1.000 0.810 CB 1.592 22 residues pruned to eliminate duplicates Z: 9 15.680 2.106 0.521 0.837 0.750 0.250 CB 1.725 9 residues pruned to eliminate duplicates Z: 59 46.002 2.183 0.744 0.577 0.966 0.707 CB 1.526 59 residues pruned to eliminate duplicates Z: 19 16.271 2.157 0.561 0.469 0.833 0.611 CB 1.412 24 residues pruned to eliminate duplicates Z: 22 30.976 2.176 0.333 0.873 1.000 0.857 CB 1.697 22 residues pruned to eliminate duplicates Z: 22 33.139 2.173 0.571 0.890 0.952 0.810 CB 1.600 22 residues pruned to eliminate duplicates Z: 32 34.913 2.187 0.590 0.705 1.000 0.581 CB 1.496 32 residues pruned to eliminate duplicates Z: 48 47.780 2.259 0.695 0.636 1.000 0.830 CB 1.603 48 residues pruned to eliminate duplicates Z: 17 44.156 2.318 1.012 0.890 1.000 0.938 CB 1.702 17 residues pruned to eliminate duplicates Z: 10 17.259 1.988 0.362 0.876 1.000 0.556 CB 1.545 10 residues pruned to eliminate duplicates Z: 15 11.273 2.026 0.733 0.462 0.857 0.643 CB 1.041 15 residues pruned to eliminate duplicates Z: 40 44.686 2.202 0.709 0.714 0.974 0.667 CB 1.609 40 residues pruned to eliminate duplicates Z: 16 30.910 2.225 0.641 0.913 0.933 0.933 CA 1.657 16 residues pruned to eliminate duplicates Z: 22 33.539 2.214 0.588 0.909 0.952 0.905 CB 1.551 22 residues pruned to eliminate duplicates Z: 13 15.921 1.869 0.208 0.925 1.000 1.000 CB 1.428 13 residues pruned to eliminate duplicates Z: 15 18.821 2.168 0.799 0.538 0.857 0.786 CB 1.449 15 residues pruned to eliminate duplicates Z: 13 20.174 2.155 0.535 0.785 0.833 0.667 CB 1.644 13 residues pruned to eliminate duplicates Z: 23 41.984 2.167 0.928 0.904 0.955 0.773 CB 1.598 23 residues pruned to eliminate duplicates Z: 12 22.810 1.922 0.742 0.884 1.000 0.727 CB 1.484 12 residues pruned to eliminate duplicates Z: 37 40.610 2.195 0.642 0.749 0.917 0.778 CB 1.640 62 residues pruned to eliminate duplicates Z: 24 46.764 2.263 0.802 0.886 1.000 0.739 CB 1.725 24 residues pruned to eliminate duplicates Z: 24 46.541 2.296 0.702 0.918 1.000 0.783 CB 1.752 24 residues pruned to eliminate duplicates Z: 24 21.807 2.021 0.778 0.611 0.870 0.696 CB 1.310 Z: 14 31.362 2.309 0.608 0.941 1.000 1.000 CA 1.626 14 residues pruned to eliminate duplicates Z: 22 32.551 2.214 0.438 0.885 1.000 0.810 CB 1.611 22 residues pruned to eliminate duplicates Z: 39 48.250 2.278 0.772 0.746 0.947 0.789 CB 1.643 39 residues pruned to eliminate duplicates Z: 23 31.174 2.127 0.469 0.882 1.000 0.864 CB 1.538 23 residues pruned to eliminate duplicates Z: 40 33.870 2.134 0.528 0.703 0.872 0.615 CB 1.587 64 residues pruned to eliminate duplicates Z: 38 42.954 2.260 0.636 0.751 0.946 0.784 CB 1.615 38 residues pruned to eliminate duplicates Z: 22 49.291 2.252 1.160 0.904 0.952 0.857 CB 1.654 22 residues pruned to eliminate duplicates Z: 23 30.140 2.122 0.527 0.875 0.955 0.727 CB 1.511 23 residues pruned to eliminate duplicates Z: 13 13.441 1.900 1.031 0.470 0.833 0.667 CB 1.243 13 residues pruned to eliminate duplicates Z: 52 43.911 2.196 0.750 0.602 0.902 0.686 CB 1.610 52 residues pruned to eliminate duplicates Z: 41 34.509 2.069 0.738 0.629 0.925 0.700 CB 1.453 41 residues pruned to eliminate duplicates Z: 30 34.722 2.150 0.635 0.717 0.966 0.862 CB 1.561 30 residues pruned to eliminate duplicates Z: 13 13.596 2.139 0.747 0.456 0.833 0.667 CA 1.319 13 residues pruned to eliminate duplicates Z: 24 18.480 2.005 0.511 0.409 0.957 0.652 CB 1.463 24 residues pruned to eliminate duplicates Z: 21 29.969 2.110 0.548 0.886 0.950 0.800 CB 1.558 21 residues pruned to eliminate duplicates Z: 11 18.911 2.037 1.335 0.605 0.900 0.700 CB 1.264 11 residues pruned to eliminate duplicates Z: 7 20.532 2.304 0.600 0.738 1.000 1.000 C 1.837 7 residues pruned to eliminate duplicates Z: 50 43.598 2.200 0.699 0.600 0.939 0.755 CB 1.613 49 residues pruned to eliminate duplicates Z: 73 59.335 2.245 0.709 0.649 0.972 0.736 CB 1.633 73 residues pruned to eliminate duplicates Z: 15 29.887 2.249 0.592 0.925 1.000 0.857 CB 1.565 15 residues pruned to eliminate duplicates Z: 8 10.390 2.105 0.672 0.418 0.857 0.714 CA 1.418 8 residues pruned to eliminate duplicates Z: 6 9.577 1.685 0.698 0.670 1.000 0.800 CB 1.279 6 residues pruned to eliminate duplicates Z: 15 33.800 2.281 0.665 0.912 1.000 0.929 CB 1.685 15 residues pruned to eliminate duplicates Z: 15 15.718 1.970 0.512 0.683 0.929 0.786 CB 1.284 14 residues pruned to eliminate duplicates Z: 21 37.986 2.227 0.772 0.894 1.000 0.750 CB 1.544 21 residues pruned to eliminate duplicates Z: 38 45.195 2.246 0.648 0.744 0.973 0.730 CB 1.659 38 residues pruned to eliminate duplicates Z: 23 32.038 2.137 0.435 0.881 1.000 0.818 CB 1.613 23 residues pruned to eliminate duplicates Z: 8 13.214 2.149 0.756 0.429 1.000 0.714 CA 1.425 8 residues pruned to eliminate duplicates Z: 22 32.858 2.213 0.545 0.884 0.952 0.857 CB 1.591 22 residues pruned to eliminate duplicates Z: 6 3.523 1.233 0.459 0.680 1.000 0.800 C 0.742 6 residues pruned to eliminate duplicates Z: 24 43.987 2.258 0.894 0.891 0.957 0.783 CB 1.613 24 residues pruned to eliminate duplicates Z: 13 17.918 2.013 0.324 0.875 0.917 0.667 CB 1.540 13 residues pruned to eliminate duplicates Z: 49 45.416 2.231 0.923 0.596 0.938 0.625 CB 1.488 49 residues pruned to eliminate duplicates Z: 13 18.653 2.164 0.736 0.585 0.917 0.833 CB 1.442 13 residues pruned to eliminate duplicates Z: 22 32.294 2.208 0.498 0.885 1.000 0.905 CB 1.538 22 residues pruned to eliminate duplicates Z: 23 43.637 2.141 1.078 0.922 0.955 0.545 CB 1.541 23 residues pruned to eliminate duplicates Z: 23 30.214 2.130 0.560 0.893 1.000 0.773 CB 1.392 23 residues pruned to eliminate duplicates Z: 31 41.577 2.193 0.743 0.726 0.967 0.800 CB 1.676 31 residues pruned to eliminate duplicates Z: 11 12.643 1.946 1.089 0.566 0.800 0.600 CA 1.153 11 residues pruned to eliminate duplicates Z: 24 37.796 2.103 1.062 0.883 0.870 0.609 CB 1.511 24 residues pruned to eliminate duplicates Z: 14 22.073 1.979 0.786 0.855 0.846 0.692 CB 1.511 14 residues pruned to eliminate duplicates Z: 24 31.236 2.101 0.532 0.871 0.957 0.696 CB 1.544 24 residues pruned to eliminate duplicates Z: 39 40.419 2.247 0.647 0.728 0.947 0.658 CB 1.524 39 residues pruned to eliminate duplicates Z: 17 25.412 2.117 0.626 0.859 0.938 0.875 CB 1.448 17 residues pruned to eliminate duplicates Z: 12 11.950 1.996 0.703 0.486 0.818 0.545 CB 1.314 12 residues pruned to eliminate duplicates Z: 22 31.619 2.169 0.491 0.885 0.952 0.810 CB 1.618 22 residues pruned to eliminate duplicates Z: 29 44.706 2.325 0.687 0.792 1.000 0.750 CB 1.666 29 residues pruned to eliminate duplicates Z: 67 48.102 2.204 0.758 0.581 0.939 0.697 CB 1.505 67 residues pruned to eliminate duplicates Z: 7 10.159 1.898 0.330 0.859 0.833 0.500 CB 1.451 7 residues pruned to eliminate duplicates Z: 33 27.333 2.059 1.009 0.474 0.906 0.562 CB 1.323 33 residues pruned to eliminate duplicates Z: 67 42.170 2.208 0.673 0.570 0.924 0.652 CB 1.420 67 residues pruned to eliminate duplicates Z: 80 58.622 2.244 0.631 0.632 0.962 0.709 CB 1.655 138 residues pruned to eliminate duplicates Z: 22 38.714 2.175 0.904 0.893 0.952 0.524 CB 1.537 Z: 22 31.119 2.177 0.486 0.906 0.952 0.810 CB 1.568 22 residues pruned to eliminate duplicates Z: 85 60.520 2.215 0.712 0.640 0.964 0.679 CB 1.584 85 residues pruned to eliminate duplicates Z: 24 33.492 2.062 0.613 0.905 1.000 0.826 CB 1.495 24 residues pruned to eliminate duplicates Z: 12 27.296 2.134 0.822 0.905 0.909 0.909 CB 1.656 Z: 16 16.447 1.898 0.812 0.613 0.800 0.800 CB 1.387 16 residues pruned to eliminate duplicates Z: 41 42.755 2.157 0.783 0.674 0.925 0.725 CB 1.619 41 residues pruned to eliminate duplicates Z: 58 46.231 2.215 0.673 0.595 0.965 0.719 CB 1.564 58 residues pruned to eliminate duplicates Z: 8 7.442 1.881 0.287 0.422 0.857 0.714 CA 1.470 8 residues pruned to eliminate duplicates Z: 20 30.434 2.066 0.958 0.875 0.789 0.421 CB 1.590 20 residues pruned to eliminate duplicates Z: 15 5.033 1.879 0.217 0.250 0.786 0.429 CB 0.998 15 residues pruned to eliminate duplicates Z: 16 12.705 1.880 0.615 0.509 0.933 0.600 CB 1.147 15 residues pruned to eliminate duplicates Z: 22 31.819 2.096 0.706 0.865 0.952 0.429 CB 1.493 22 residues pruned to eliminate duplicates Z: 24 27.321 2.186 0.372 0.804 1.000 0.739 CB 1.457 12 residues pruned to eliminate duplicates Z: 13 25.608 1.950 0.945 0.898 1.000 0.917 CB 1.394 12 residues pruned to eliminate duplicates Z: 12 7.822 1.972 0.559 0.303 0.818 0.364 CB 1.167 12 residues pruned to eliminate duplicates Z: 8 7.127 1.871 0.322 0.391 0.857 0.429 CB 1.425 8 residues pruned to eliminate duplicates Z: 95 69.806 2.217 0.809 0.677 0.968 0.755 CB 1.575 95 residues pruned to eliminate duplicates Z: 14 12.548 1.859 0.675 0.461 1.000 0.538 CB 1.163 15 residues pruned to eliminate duplicates Z: 11 13.928 1.892 0.444 0.581 0.900 0.800 CB 1.658 11 residues pruned to eliminate duplicates Z: 61 39.541 2.150 0.514 0.543 0.950 0.583 CB 1.582 45 residues pruned to eliminate duplicates Z: 17 13.592 1.920 0.354 0.480 1.000 0.500 CB 1.333 17 residues pruned to eliminate duplicates Z: 23 47.178 2.158 1.110 0.884 0.955 0.773 CB 1.672 23 residues pruned to eliminate duplicates Z: 22 26.638 2.066 0.561 0.656 1.000 0.667 CB 1.559 44 residues pruned to eliminate duplicates Z: 26 30.821 2.319 0.882 0.424 1.000 0.680 CB 1.528 26 residues pruned to eliminate duplicates Z: 9 14.502 2.252 0.456 0.743 0.875 0.500 CB 1.438 9 residues pruned to eliminate duplicates Z: 40 47.066 2.216 0.740 0.749 0.974 0.718 CB 1.607 40 residues pruned to eliminate duplicates Z: 14 16.301 1.962 0.398 0.832 0.846 0.615 CB 1.462 14 residues pruned to eliminate duplicates Z: 27 37.829 2.121 0.871 0.711 0.962 0.885 CB 1.605 27 residues pruned to eliminate duplicates Z: 12 14.861 1.998 0.190 0.708 1.000 0.909 CA 1.559 12 residues pruned to eliminate duplicates Z: 23 21.137 1.901 0.778 0.570 0.864 0.682 CB 1.443 23 residues pruned to eliminate duplicates Z: 22 37.507 2.186 0.675 0.890 1.000 0.857 CB 1.608 25 residues pruned to eliminate duplicates Z: 81 61.381 2.242 0.736 0.622 0.988 0.775 CB 1.591 81 residues pruned to eliminate duplicates Z: 11 15.868 2.108 0.238 0.857 1.000 0.900 CB 1.416 11 residues pruned to eliminate duplicates Z: 16 18.475 1.955 0.718 0.522 1.000 0.667 CB 1.389 16 residues pruned to eliminate duplicates Z: 22 43.981 2.318 0.820 0.909 0.952 0.667 CB 1.695 Z: 91 63.019 2.228 0.854 0.638 0.933 0.722 CB 1.513 91 residues pruned to eliminate duplicates Z: 22 20.801 1.980 0.794 0.534 0.905 0.571 CB 1.366 22 residues pruned to eliminate duplicates Z: 13 15.430 1.831 0.289 0.903 1.000 0.833 CB 1.345 13 residues pruned to eliminate duplicates Z: 12 17.982 2.015 0.772 0.659 1.000 0.818 CB 1.309 Z: 86 61.637 2.205 0.708 0.663 0.965 0.765 CB 1.581 86 residues pruned to eliminate duplicates Z: 29 41.683 2.233 0.836 0.705 0.964 0.821 CB 1.654 52 residues pruned to eliminate duplicates 6 1.017 1.464 -0.260 0.298 0.600 0.400 C 0.877 ? Z: 8 16.082 1.931 0.733 0.839 1.000 0.571 CB 1.357 8 residues pruned to eliminate duplicates Z: 24 43.162 2.226 0.735 0.889 1.000 0.783 CB 1.678 24 residues pruned to eliminate duplicates Z: 22 35.698 2.282 0.617 0.686 1.000 0.810 CB 1.780 18 residues pruned to eliminate duplicates Z: 19 24.200 2.045 0.815 0.601 0.944 0.722 CA 1.478 19 residues pruned to eliminate duplicates Z: 7 2.351 1.488 0.179 0.440 0.833 0.500 CB 0.698 Z: 22 35.748 2.189 0.638 0.892 1.000 0.810 CB 1.564 22 residues pruned to eliminate duplicates Z: 53 48.457 2.089 0.820 0.714 0.962 0.731 CB 1.515 52 residues pruned to eliminate duplicates Z: 30 30.582 2.054 0.758 0.609 0.966 0.828 CB 1.470 30 residues pruned to eliminate duplicates Z: 8 5.041 1.812 0.485 0.635 0.857 0.857 CB 0.728 8 residues pruned to eliminate duplicates Z: 83 63.392 2.238 0.737 0.662 0.951 0.695 CB 1.629 83 residues pruned to eliminate duplicates 7 1.811 1.419 0.250 0.241 0.833 0.500 CB 0.675 ? Z: 11 10.541 2.040 0.690 0.390 0.900 0.700 CB 1.207 11 residues pruned to eliminate duplicates Z: 35 43.896 2.270 0.676 0.773 0.971 0.735 CB 1.602 35 residues pruned to eliminate duplicates Z: 67 58.157 2.267 0.844 0.613 0.970 0.742 CB 1.587 67 residues pruned to eliminate duplicates Z: 6 9.850 2.009 0.612 0.748 0.800 0.800 CA 1.363 6 residues pruned to eliminate duplicates Z: 33 34.477 2.146 0.507 0.696 0.969 0.719 CB 1.626 33 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.188 1.649 1.269 0.248 0.600 0.400 CB 0.849 6 residues pruned to eliminate duplicates Z: 40 44.023 2.187 0.732 0.704 0.949 0.692 CB 1.630 40 residues pruned to eliminate duplicates Z: 40 43.105 2.231 0.745 0.735 0.897 0.692 CB 1.599 40 residues pruned to eliminate duplicates Z: 40 45.486 2.215 0.817 0.724 0.949 0.718 CB 1.558 40 residues pruned to eliminate duplicates Z: 38 44.144 2.213 0.738 0.673 0.973 0.838 CB 1.653 38 residues pruned to eliminate duplicates Z: 39 50.991 2.286 0.764 0.768 0.974 0.842 CB 1.662 39 residues pruned to eliminate duplicates Z: 39 49.437 2.249 0.719 0.738 1.000 0.684 CB 1.675 39 residues pruned to eliminate duplicates Z: 31 38.085 2.254 0.696 0.663 0.933 0.867 CB 1.675 31 residues pruned to eliminate duplicates Z: 32 37.206 2.193 0.683 0.730 0.903 0.645 CB 1.630 32 residues pruned to eliminate duplicates Z: 33 40.937 2.248 0.722 0.711 0.938 0.844 CB 1.646 33 residues pruned to eliminate duplicates Z: 31 42.666 2.260 0.811 0.688 0.967 0.867 CA 1.657 31 residues pruned to eliminate duplicates Z: 42 35.964 2.086 0.776 0.654 0.878 0.829 CB 1.496 42 residues pruned to eliminate duplicates Z: 40 43.591 2.221 0.773 0.723 0.923 0.590 CB 1.569 40 residues pruned to eliminate duplicates Z: 39 47.350 2.248 0.731 0.727 1.000 0.711 CB 1.608 39 residues pruned to eliminate duplicates Z: 31 43.243 2.219 0.902 0.687 0.967 0.767 CB 1.630 31 residues pruned to eliminate duplicates Z: 40 43.980 2.199 0.775 0.712 0.949 0.615 CB 1.569 40 residues pruned to eliminate duplicates Z: 39 44.926 2.209 0.833 0.710 0.921 0.711 CB 1.615 39 residues pruned to eliminate duplicates Z: 39 49.076 2.241 0.968 0.745 0.921 0.658 CB 1.574 39 residues pruned to eliminate duplicates Z: 40 44.766 2.204 0.786 0.713 0.923 0.692 CB 1.627 40 residues pruned to eliminate duplicates Z: 51 51.081 2.185 0.803 0.746 0.960 0.740 CB 1.533 51 residues pruned to eliminate duplicates Z: 40 46.322 2.234 0.845 0.699 0.949 0.692 CB 1.582 40 residues pruned to eliminate duplicates Z: 31 38.076 2.093 0.777 0.756 1.000 0.633 CB 1.489 31 residues pruned to eliminate duplicates Z: 39 49.392 2.258 0.857 0.711 0.974 0.763 CB 1.620 39 residues pruned to eliminate duplicates Z: 52 51.446 2.173 0.951 0.704 0.941 0.725 CB 1.500 52 residues pruned to eliminate duplicates Z: 78 55.180 2.187 0.692 0.632 0.948 0.662 CB 1.584 78 residues pruned to eliminate duplicates Z: 30 48.418 2.316 0.907 0.767 1.000 0.793 CB 1.607 30 residues pruned to eliminate duplicates Z: 38 53.822 2.278 0.968 0.742 0.973 0.730 CB 1.633 38 residues pruned to eliminate duplicates Z: 37 50.027 2.201 1.114 0.709 0.917 0.694 CB 1.617 37 residues pruned to eliminate duplicates Z: 30 44.456 2.267 0.818 0.757 1.000 0.759 CB 1.594 30 residues pruned to eliminate duplicates Z: 13 30.305 2.218 0.970 0.833 1.000 0.667 CB 1.502 13 residues pruned to eliminate duplicates Z: 39 51.323 2.251 0.860 0.758 1.000 0.763 CB 1.580 39 residues pruned to eliminate duplicates Z: 85 66.986 2.259 0.857 0.671 0.940 0.750 CB 1.582 85 residues pruned to eliminate duplicates Z: 40 49.586 2.199 0.952 0.720 0.949 0.718 CB 1.599 40 residues pruned to eliminate duplicates Z: 41 44.606 2.177 0.856 0.704 0.925 0.750 CB 1.568 41 residues pruned to eliminate duplicates Z: 30 43.552 2.243 0.723 0.723 1.000 0.759 CB 1.711 30 residues pruned to eliminate duplicates Z: 29 41.160 2.237 0.721 0.710 1.000 0.893 CB 1.670 29 residues pruned to eliminate duplicates Z: 36 51.232 2.293 0.714 0.788 1.000 0.771 CB 1.710 37 residues pruned to eliminate duplicates Z: 6 5.704 1.688 0.757 0.403 0.800 0.600 CB 1.190 6 residues pruned to eliminate duplicates Z: 37 49.067 2.220 0.683 0.789 1.000 0.750 CB 1.698 37 residues pruned to eliminate duplicates Z: 29 40.303 2.229 0.660 0.729 1.000 0.929 CB 1.674 28 residues pruned to eliminate duplicates Z: 15 24.913 2.245 0.412 0.801 1.000 0.929 CB 1.614 Z: 22 33.644 2.206 0.630 0.891 0.952 0.905 CB 1.541 13 residues pruned to eliminate duplicates Z: 21 34.625 2.205 0.685 0.875 0.950 0.850 CB 1.596 21 residues pruned to eliminate duplicates Z: 58 42.422 2.142 0.521 0.659 0.930 0.684 CB 1.600 58 residues pruned to eliminate duplicates Z: 56 47.739 2.201 0.703 0.614 0.964 0.764 CB 1.599 56 residues pruned to eliminate duplicates Z: 28 43.124 2.290 0.747 0.753 0.963 0.815 CB 1.719 24 residues pruned to eliminate duplicates Z: 21 38.646 2.218 0.826 0.845 0.950 0.700 CB 1.671 21 residues pruned to eliminate duplicates Z: 39 40.556 2.191 0.722 0.710 0.921 0.684 CB 1.564 67 residues pruned to eliminate duplicates Z: 13 52.703 2.456 1.261 0.939 1.000 0.833 CB 1.903 Z: 14 37.804 2.318 0.901 0.909 0.923 0.769 CB 1.829 14 residues pruned to eliminate duplicates Z: 29 36.370 2.236 0.714 0.748 0.857 0.679 CB 1.676 13 residues pruned to eliminate duplicates Z: 22 46.988 2.367 0.870 0.893 0.905 0.619 CB 1.838 29 residues pruned to eliminate duplicates Z: 13 37.861 2.407 0.956 0.936 1.000 0.750 CB 1.617 13 residues pruned to eliminate duplicates Z: 38 48.048 2.194 0.781 0.791 0.946 0.649 CB 1.656 60 residues pruned to eliminate duplicates Z: 24 41.790 2.232 0.783 0.901 0.913 0.652 CB 1.711 Z: 23 48.991 2.333 0.857 0.918 1.000 0.773 CB 1.700 24 residues pruned to eliminate duplicates Z: 22 50.480 2.311 0.935 0.886 1.000 0.667 CB 1.778 23 residues pruned to eliminate duplicates Z: 10 15.999 2.030 0.444 0.835 1.000 0.333 CB 1.364 10 residues pruned to eliminate duplicates Z: 37 53.184 2.228 0.904 0.790 0.972 0.778 CB 1.666 37 residues pruned to eliminate duplicates Z: 9 24.025 2.234 0.815 0.899 0.875 0.625 CB 1.711 9 residues pruned to eliminate duplicates Z: 10 21.069 2.127 0.667 0.828 1.000 0.889 CB 1.490 10 residues pruned to eliminate duplicates Z: 30 40.349 2.153 0.935 0.718 0.931 0.655 CB 1.586 23 residues pruned to eliminate duplicates Z: 10 22.271 2.010 0.911 0.799 1.000 0.556 CB 1.488 10 residues pruned to eliminate duplicates Z: 13 19.051 2.069 0.767 0.640 0.833 0.500 CA 1.584 13 residues pruned to eliminate duplicates Z: 95 59.736 2.236 0.700 0.598 0.915 0.691 CB 1.614 95 residues pruned to eliminate duplicates Z: 6 7.389 1.652 0.790 0.424 1.000 0.600 CA 1.210 Z: 7 6.367 1.656 0.448 0.432 1.000 0.667 CB 1.164 6 residues pruned to eliminate duplicates Z: 6 9.792 1.677 1.186 0.455 1.000 0.600 C 1.250 Z: 7 7.706 1.762 0.917 0.454 0.833 0.333 CA 1.172 Z: 7 2.754 1.416 0.865 0.107 0.667 0.167 N 1.052 7 residues pruned to eliminate duplicates Z: 16 11.054 2.004 0.682 0.268 0.800 0.333 CB 1.378 16 residues pruned to eliminate duplicates Z: 19 20.629 2.167 0.898 0.355 0.889 0.556 CB 1.555 19 residues pruned to eliminate duplicates Z: 16 11.257 1.942 0.669 0.315 0.800 0.400 CB 1.375 16 residues pruned to eliminate duplicates Z: 53 45.751 2.196 0.779 0.563 0.923 0.692 CB 1.655 82 residues pruned to eliminate duplicates Z: 17 13.442 2.072 0.802 0.268 0.812 0.438 CB 1.443 17 residues pruned to eliminate duplicates Z: 94 65.021 2.241 0.742 0.622 0.957 0.656 CB 1.609 94 residues pruned to eliminate duplicates Z: 8 2.692 1.700 0.461 0.302 0.571 0.286 CB 0.894 8 residues pruned to eliminate duplicates Z: 33 38.572 2.208 0.617 0.713 0.969 0.750 CB 1.625 33 residues pruned to eliminate duplicates Z: 34 40.038 2.217 0.675 0.685 0.970 0.758 CB 1.633 34 residues pruned to eliminate duplicates Z: 32 41.133 2.233 0.575 0.746 1.000 0.742 CB 1.685 32 residues pruned to eliminate duplicates Z: 47 46.592 2.215 0.861 0.602 0.957 0.652 CB 1.582 47 residues pruned to eliminate duplicates Z: 49 43.798 2.171 0.725 0.597 0.938 0.646 CB 1.642 49 residues pruned to eliminate duplicates Z: 47 45.887 2.219 0.773 0.621 0.957 0.674 CB 1.605 47 residues pruned to eliminate duplicates Z: 45 46.483 2.222 0.780 0.638 0.977 0.659 CB 1.594 45 residues pruned to eliminate duplicates Z: 86 62.204 2.208 0.726 0.655 0.965 0.694 CB 1.589 86 residues pruned to eliminate duplicates Z: 48 45.296 2.189 0.822 0.621 0.957 0.745 CB 1.544 48 residues pruned to eliminate duplicates Z: 74 57.941 2.233 0.659 0.665 0.932 0.685 CB 1.687 64 residues pruned to eliminate duplicates Z: 22 32.791 2.216 0.502 0.896 1.000 0.905 CB 1.540 22 residues pruned to eliminate duplicates Z: 42 39.495 2.162 0.658 0.637 0.927 0.780 CB 1.633 42 residues pruned to eliminate duplicates Z: 73 58.010 2.227 0.751 0.659 0.944 0.694 CB 1.602 73 residues pruned to eliminate duplicates Z: 34 40.726 2.180 0.710 0.691 0.939 0.788 CB 1.701 34 residues pruned to eliminate duplicates Z: 48 46.599 2.230 0.765 0.609 0.979 0.723 CB 1.591 48 residues pruned to eliminate duplicates Z: 81 64.204 2.220 0.753 0.666 0.963 0.700 CB 1.643 81 residues pruned to eliminate duplicates Z: 74 55.436 2.205 0.727 0.647 0.945 0.726 CB 1.572 74 residues pruned to eliminate duplicates Z: 52 43.017 2.194 0.723 0.602 0.922 0.627 CB 1.569 52 residues pruned to eliminate duplicates Z: 51 48.218 2.219 0.808 0.618 0.960 0.720 CB 1.584 51 residues pruned to eliminate duplicates Z: 37 40.235 2.138 0.675 0.719 0.972 0.778 CB 1.581 37 residues pruned to eliminate duplicates Z: 48 40.105 2.200 0.646 0.594 0.936 0.638 CB 1.577 48 residues pruned to eliminate duplicates Z: 81 64.138 2.220 0.740 0.676 0.975 0.738 CB 1.619 81 residues pruned to eliminate duplicates Z: 75 59.878 2.256 0.708 0.646 0.973 0.662 CB 1.620 75 residues pruned to eliminate duplicates Z: 48 44.825 2.248 0.696 0.601 0.957 0.702 CB 1.627 48 residues pruned to eliminate duplicates Z: 48 44.647 2.241 0.740 0.595 0.957 0.681 CB 1.594 48 residues pruned to eliminate duplicates Z: 84 60.635 2.222 0.734 0.657 0.928 0.771 CB 1.609 84 residues pruned to eliminate duplicates Z: 49 47.832 2.253 0.746 0.604 0.979 0.729 CB 1.623 49 residues pruned to eliminate duplicates Z: 84 65.803 2.247 0.765 0.664 0.988 0.639 CB 1.584 84 residues pruned to eliminate duplicates Z: 83 65.368 2.220 0.725 0.679 0.988 0.768 CB 1.618 83 residues pruned to eliminate duplicates Z: 6 2.885 1.545 0.176 0.357 1.000 0.600 CB 0.829 4 residues pruned to eliminate duplicates Z: 6 7.725 1.838 0.373 0.474 1.000 0.800 N 1.406 6 residues pruned to eliminate duplicates Z: 7 7.286 1.754 0.799 0.465 1.000 0.500 CA 0.977 4 residues pruned to eliminate duplicates Z: 7 5.414 1.783 0.626 0.235 0.833 0.333 CA 1.244 7 residues pruned to eliminate duplicates Z: 47 46.912 2.243 0.745 0.615 0.978 0.652 CB 1.620 47 residues pruned to eliminate duplicates Z: 49 45.974 2.209 0.722 0.621 0.958 0.750 CB 1.624 49 residues pruned to eliminate duplicates Z: 78 59.336 2.223 0.776 0.650 0.948 0.675 CB 1.571 78 residues pruned to eliminate duplicates Z: 89 63.497 2.225 0.822 0.625 0.977 0.727 CB 1.519 89 residues pruned to eliminate duplicates Z: 58 51.427 2.234 0.843 0.626 0.965 0.649 CB 1.523 58 residues pruned to eliminate duplicates Z: 48 45.357 2.274 0.743 0.614 0.936 0.766 CB 1.601 48 residues pruned to eliminate duplicates Z: 84 50.288 2.215 0.720 0.533 0.916 0.639 CB 1.533 84 residues pruned to eliminate duplicates Z: 95 61.126 2.186 0.851 0.621 0.936 0.702 CB 1.485 95 residues pruned to eliminate duplicates Z: 49 40.533 2.228 0.654 0.601 0.917 0.667 CB 1.573 49 residues pruned to eliminate duplicates Z: 96 64.553 2.188 0.787 0.623 0.979 0.716 CB 1.541 96 residues pruned to eliminate duplicates Z: 98 65.009 2.223 0.778 0.634 0.969 0.701 CB 1.520 98 residues pruned to eliminate duplicates Z: 90 67.707 2.248 0.818 0.664 0.978 0.742 CB 1.543 90 residues pruned to eliminate duplicates Z: 53 45.454 2.185 0.857 0.606 0.962 0.692 CB 1.460 53 residues pruned to eliminate duplicates Z: 60 43.511 2.169 0.715 0.587 0.949 0.644 CB 1.476 60 residues pruned to eliminate duplicates Z: 57 48.399 2.240 0.819 0.581 0.964 0.732 CB 1.523 57 residues pruned to eliminate duplicates Z: 58 54.197 2.301 0.848 0.648 0.930 0.684 CB 1.581 58 residues pruned to eliminate duplicates Z: 48 44.363 2.221 0.785 0.616 0.936 0.660 CB 1.563 48 residues pruned to eliminate duplicates Z: 84 67.058 2.227 0.843 0.652 0.952 0.711 CB 1.636 84 residues pruned to eliminate duplicates Z: 96 66.433 2.240 0.799 0.626 0.958 0.737 CB 1.568 96 residues pruned to eliminate duplicates Z: 59 53.404 2.270 0.779 0.641 0.983 0.672 CB 1.549 59 residues pruned to eliminate duplicates Z: 100 64.124 2.182 0.854 0.620 0.939 0.667 CB 1.515 100 residues pruned to eliminate duplicates Z: 85 69.754 2.266 0.869 0.666 0.988 0.762 CB 1.560 85 residues pruned to eliminate duplicates Z: 60 54.403 2.240 0.849 0.629 0.966 0.712 CB 1.567 60 residues pruned to eliminate duplicates Z: 82 61.739 2.245 0.717 0.652 0.963 0.704 CB 1.605 82 residues pruned to eliminate duplicates Z: 50 48.581 2.209 0.823 0.615 0.980 0.673 CB 1.577 50 residues pruned to eliminate duplicates Z: 50 46.698 2.217 0.800 0.612 0.959 0.694 CB 1.568 50 residues pruned to eliminate duplicates Z: 84 68.992 2.280 0.838 0.686 0.964 0.735 CB 1.581 84 residues pruned to eliminate duplicates Z: 83 65.676 2.228 0.812 0.646 0.976 0.634 CB 1.607 83 residues pruned to eliminate duplicates Z: 50 46.146 2.186 0.701 0.642 1.000 0.755 CB 1.552 50 residues pruned to eliminate duplicates Z: 89 60.169 2.196 0.747 0.617 0.966 0.739 CB 1.550 89 residues pruned to eliminate duplicates Z: 48 47.846 2.241 0.723 0.633 0.979 0.723 CB 1.631 48 residues pruned to eliminate duplicates Z: 48 48.521 2.252 0.751 0.625 1.000 0.702 CB 1.595 48 residues pruned to eliminate duplicates Z: 59 45.286 2.224 0.700 0.562 0.966 0.690 CB 1.534 59 residues pruned to eliminate duplicates Z: 87 64.758 2.240 0.767 0.662 0.953 0.698 CB 1.593 87 residues pruned to eliminate duplicates Z: 60 47.552 2.167 0.771 0.605 0.966 0.661 CB 1.511 60 residues pruned to eliminate duplicates Z: 59 43.540 2.216 0.675 0.563 0.966 0.638 CB 1.501 59 residues pruned to eliminate duplicates Z: 53 41.755 2.173 0.741 0.578 0.962 0.673 CB 1.477 53 residues pruned to eliminate duplicates Z: 56 48.177 2.227 0.683 0.610 1.000 0.709 CB 1.561 56 residues pruned to eliminate duplicates Z: 51 42.640 2.188 0.663 0.597 0.960 0.720 CB 1.574 51 residues pruned to eliminate duplicates Z: 59 47.520 2.224 0.720 0.590 0.966 0.690 CB 1.551 59 residues pruned to eliminate duplicates Z: 11 15.949 2.115 0.664 0.542 1.000 0.700 CB 1.375 11 residues pruned to eliminate duplicates Z: 92 57.769 2.206 0.745 0.623 0.923 0.725 CB 1.519 92 residues pruned to eliminate duplicates Z: 13 14.453 1.932 0.919 0.483 0.833 0.667 CB 1.373 13 residues pruned to eliminate duplicates Z: 13 18.169 2.020 0.918 0.516 1.000 0.500 CB 1.332 13 residues pruned to eliminate duplicates Z: 13 14.437 1.977 0.755 0.503 0.917 0.667 CB 1.306 13 residues pruned to eliminate duplicates Z: 13 16.578 1.962 1.014 0.457 0.917 0.583 CB 1.380 13 residues pruned to eliminate duplicates Z: 12 15.841 2.054 0.778 0.462 1.000 0.727 CB 1.359 12 residues pruned to eliminate duplicates Z: 26 16.202 1.854 0.735 0.426 0.880 0.640 CB 1.236 26 residues pruned to eliminate duplicates Z: 21 20.340 2.031 0.969 0.442 0.850 0.600 CB 1.420 21 residues pruned to eliminate duplicates 188 residues left after pruning, divided into chains as follows: A: 9 B: 169 C: 10 CC for partial structure against native data = 42.65 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.429, Connect. = 0.753 for dens.mod. cycle 1 = 0.300, Contrast = 0.478, Connect. = 0.773 for dens.mod. cycle 2 = 0.300, Contrast = 0.578, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.584, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.593, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.597, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.602, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.605, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.607, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1206 peaks > 0.5 sigma used to seed fragment search Space for about 233 unique residues taking solvent into account 268 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 34.985 2.372 0.830 0.945 1.000 0.917 CB 1.610 B: 14 29.564 2.239 0.699 0.884 1.000 0.769 CB 1.557 14 residues pruned to eliminate duplicates C: 22 45.745 2.289 0.787 0.896 1.000 0.714 CB 1.747 13 residues pruned to eliminate duplicates D: 22 32.843 2.122 0.485 0.862 1.000 0.857 CB 1.669 E: 21 39.562 2.185 0.749 0.912 1.000 0.900 CB 1.639 22 residues pruned to eliminate duplicates F: 14 32.850 2.330 0.640 0.927 1.000 1.000 CB 1.670 14 residues pruned to eliminate duplicates G: 16 30.175 2.190 0.740 0.934 0.933 0.867 CB 1.527 H: 15 38.678 2.282 0.823 0.942 1.000 0.857 CB 1.723 16 residues pruned to eliminate duplicates I: 16 31.673 2.191 0.813 0.931 1.000 0.800 CB 1.439 16 residues pruned to eliminate duplicates J: 10 21.461 2.103 0.710 0.890 0.889 0.889 CA 1.610 10 residues pruned to eliminate duplicates K: 83 58.828 2.221 0.608 0.665 0.951 0.732 CB 1.642 22 residues pruned to eliminate duplicates L: 47 47.297 2.242 0.756 0.624 0.978 0.761 CB 1.610 21 residues pruned to eliminate duplicates M: 13 18.163 2.097 0.744 0.496 1.000 0.500 CB 1.439 N: 15 34.255 2.214 1.026 0.877 1.000 0.571 CB 1.482 15 residues pruned to eliminate duplicates O: 22 29.080 2.138 0.512 0.860 0.952 0.714 CB 1.515 22 residues pruned to eliminate duplicates P: 22 31.730 2.204 0.396 0.874 1.000 0.810 CB 1.638 24 residues pruned to eliminate duplicates Q: 15 32.726 2.212 0.758 0.911 1.000 0.857 CB 1.594 15 residues pruned to eliminate duplicates R: 22 36.591 2.171 0.572 0.893 1.000 0.762 CB 1.679 22 residues pruned to eliminate duplicates S: 22 30.174 2.134 0.533 0.862 0.952 0.619 CB 1.552 22 residues pruned to eliminate duplicates T: 22 35.099 2.107 0.666 0.886 0.952 0.762 CB 1.653 22 residues pruned to eliminate duplicates U: 25 38.766 2.028 1.084 0.927 0.958 0.667 CB 1.369 16 residues pruned to eliminate duplicates V: 23 31.362 2.109 0.471 0.888 1.000 0.864 CB 1.553 23 residues pruned to eliminate duplicates W: 12 22.337 1.979 0.547 0.903 1.000 0.818 CB 1.569 12 residues pruned to eliminate duplicates X: 61 45.043 2.200 0.728 0.601 0.950 0.683 CB 1.463 63 residues pruned to eliminate duplicates Y: 13 27.189 2.213 0.366 0.921 1.000 1.000 CB 1.828 13 residues pruned to eliminate duplicates Z: 14 43.120 2.347 0.991 0.939 1.000 0.846 CB 1.779 14 residues pruned to eliminate duplicates Z: 22 35.088 2.103 0.698 0.881 0.952 0.714 CB 1.630 22 residues pruned to eliminate duplicates Z: 15 30.490 2.228 0.489 0.933 1.000 0.929 CB 1.714 15 residues pruned to eliminate duplicates Z: 22 28.150 2.103 0.404 0.889 0.952 0.810 CB 1.574 22 residues pruned to eliminate duplicates Z: 47 47.268 2.236 0.787 0.648 0.957 0.674 CB 1.588 47 residues pruned to eliminate duplicates Z: 23 46.665 2.297 0.791 0.951 1.000 0.773 CB 1.666 23 residues pruned to eliminate duplicates Z: 41 37.432 2.231 0.488 0.696 0.950 0.700 CB 1.569 30 residues pruned to eliminate duplicates Z: 45 35.222 2.199 0.469 0.602 0.977 0.705 CB 1.526 45 residues pruned to eliminate duplicates Z: 62 39.822 2.158 0.724 0.550 0.918 0.656 CB 1.422 62 residues pruned to eliminate duplicates Z: 10 17.498 2.008 0.458 0.811 1.000 0.556 CB 1.520 10 residues pruned to eliminate duplicates Z: 85 52.750 2.172 0.767 0.589 0.929 0.655 CB 1.483 74 residues pruned to eliminate duplicates Z: 21 37.306 2.187 0.649 0.916 0.950 0.850 CB 1.720 21 residues pruned to eliminate duplicates Z: 14 22.739 1.994 0.999 0.636 0.923 0.692 CB 1.509 11 residues pruned to eliminate duplicates Z: 37 39.236 2.238 0.531 0.763 0.944 0.806 CB 1.599 37 residues pruned to eliminate duplicates Z: 23 36.126 2.088 0.582 0.870 1.000 0.818 CB 1.702 23 residues pruned to eliminate duplicates Z: 16 29.933 2.172 0.727 0.916 0.933 0.800 CB 1.560 16 residues pruned to eliminate duplicates Z: 47 44.077 2.207 0.675 0.626 0.978 0.717 CB 1.596 47 residues pruned to eliminate duplicates Z: 12 25.684 2.184 0.919 0.749 1.000 0.727 CB 1.479 12 residues pruned to eliminate duplicates Z: 57 43.459 2.145 0.708 0.628 0.929 0.643 CB 1.514 57 residues pruned to eliminate duplicates Z: 25 39.650 2.235 0.670 0.896 0.958 0.792 CB 1.621 25 residues pruned to eliminate duplicates Z: 22 34.479 2.158 0.544 0.872 0.952 0.810 CB 1.729 22 residues pruned to eliminate duplicates Z: 9 26.324 2.228 0.754 0.886 1.000 0.625 CB 1.719 9 residues pruned to eliminate duplicates Z: 34 32.309 2.201 0.451 0.687 0.939 0.788 CB 1.580 34 residues pruned to eliminate duplicates Z: 27 30.948 2.239 0.408 0.761 0.923 0.692 CB 1.654 27 residues pruned to eliminate duplicates Z: 40 36.146 2.153 0.666 0.683 0.897 0.590 CB 1.521 40 residues pruned to eliminate duplicates Z: 13 23.717 2.106 0.789 0.714 0.917 0.583 CB 1.633 13 residues pruned to eliminate duplicates Z: 65 41.664 2.247 0.588 0.549 0.938 0.594 CB 1.484 65 residues pruned to eliminate duplicates Z: 57 37.224 2.147 0.727 0.553 0.893 0.589 CB 1.427 57 residues pruned to eliminate duplicates Z: 20 20.960 2.091 0.751 0.383 0.947 0.579 CB 1.570 20 residues pruned to eliminate duplicates Z: 14 38.346 2.262 0.892 0.926 1.000 0.846 CB 1.743 14 residues pruned to eliminate duplicates Z: 21 39.486 2.158 0.904 0.910 0.950 0.600 CB 1.605 21 residues pruned to eliminate duplicates Z: 17 30.067 2.120 0.707 0.923 0.938 0.875 CB 1.557 17 residues pruned to eliminate duplicates Z: 23 22.011 2.122 0.731 0.550 0.864 0.727 CB 1.409 23 residues pruned to eliminate duplicates Z: 96 58.467 2.207 0.702 0.625 0.926 0.663 CB 1.533 96 residues pruned to eliminate duplicates Z: 22 30.921 2.105 0.434 0.854 0.952 0.810 CA 1.733 22 residues pruned to eliminate duplicates Z: 11 20.466 2.027 0.490 0.872 1.000 0.600 CA 1.561 11 residues pruned to eliminate duplicates Z: 98 61.116 2.214 0.763 0.625 0.938 0.670 CB 1.507 96 residues pruned to eliminate duplicates Z: 24 31.622 2.038 0.659 0.876 1.000 0.696 CB 1.417 24 residues pruned to eliminate duplicates Z: 48 38.345 2.178 0.630 0.586 0.936 0.660 CB 1.549 48 residues pruned to eliminate duplicates Z: 22 32.456 2.145 0.688 0.881 0.905 0.667 CB 1.565 22 residues pruned to eliminate duplicates Z: 94 66.272 2.194 0.791 0.638 0.978 0.710 CB 1.571 92 residues pruned to eliminate duplicates Z: 24 36.583 2.128 0.932 0.921 0.957 0.826 CB 1.365 24 residues pruned to eliminate duplicates Z: 23 32.117 2.073 0.573 0.881 0.955 0.773 CB 1.593 23 residues pruned to eliminate duplicates Z: 12 14.527 2.086 0.469 0.487 1.000 0.455 CB 1.448 12 residues pruned to eliminate duplicates Z: 30 38.611 2.188 0.687 0.687 1.000 0.862 CB 1.635 30 residues pruned to eliminate duplicates Z: 10 20.745 1.999 0.811 0.886 0.889 0.889 CB 1.550 10 residues pruned to eliminate duplicates Z: 40 38.806 2.181 0.696 0.645 0.923 0.615 CB 1.589 40 residues pruned to eliminate duplicates Z: 11 15.247 1.971 0.152 0.922 1.000 1.000 CB 1.493 11 residues pruned to eliminate duplicates Z: 48 40.815 2.169 0.665 0.578 0.936 0.681 CB 1.633 48 residues pruned to eliminate duplicates Z: 13 16.830 2.113 0.952 0.454 0.917 0.667 CB 1.347 14 residues pruned to eliminate duplicates Z: 12 20.337 1.895 0.762 0.877 0.909 0.545 CA 1.467 12 residues pruned to eliminate duplicates Z: 47 42.269 2.212 0.629 0.616 0.957 0.674 CB 1.621 47 residues pruned to eliminate duplicates Z: 21 36.132 2.194 0.797 0.908 0.950 0.700 CB 1.532 21 residues pruned to eliminate duplicates Z: 12 23.175 2.045 0.869 0.768 1.000 0.636 CB 1.442 12 residues pruned to eliminate duplicates Z: 9 12.693 2.325 0.075 0.852 1.000 0.875 CB 1.328 9 residues pruned to eliminate duplicates Z: 30 43.335 2.252 0.749 0.690 1.000 0.897 CA 1.716 31 residues pruned to eliminate duplicates Z: 13 33.180 2.278 0.727 0.862 1.000 0.833 CB 1.788 13 residues pruned to eliminate duplicates Z: 15 27.764 2.212 0.563 0.913 1.000 0.929 CB 1.520 15 residues pruned to eliminate duplicates Z: 22 34.159 2.193 0.942 0.892 0.857 0.429 CB 1.467 22 residues pruned to eliminate duplicates Z: 22 35.166 2.172 0.524 0.887 1.000 0.857 CB 1.671 22 residues pruned to eliminate duplicates Z: 24 45.153 2.301 0.689 0.895 1.000 0.783 CB 1.737 24 residues pruned to eliminate duplicates Z: 19 18.483 2.068 0.770 0.408 0.889 0.611 CB 1.475 19 residues pruned to eliminate duplicates Z: 11 18.295 2.107 0.338 0.912 1.000 0.900 CB 1.453 11 residues pruned to eliminate duplicates Z: 47 38.541 2.087 0.706 0.659 0.913 0.739 CA 1.508 126 residues pruned to eliminate duplicates Z: 22 31.680 2.215 0.426 0.884 1.000 0.762 CB 1.581 Z: 17 22.111 2.146 0.590 0.878 0.875 0.625 CB 1.343 17 residues pruned to eliminate duplicates Z: 48 40.178 2.176 0.718 0.596 0.979 0.723 CB 1.461 48 residues pruned to eliminate duplicates Z: 11 19.895 2.004 0.456 0.827 1.000 0.500 CA 1.625 11 residues pruned to eliminate duplicates Z: 10 17.880 2.054 0.363 0.908 0.889 0.667 CA 1.701 Z: 16 30.250 2.205 0.604 0.938 1.000 0.867 CB 1.536 16 residues pruned to eliminate duplicates Z: 22 10.878 1.788 0.617 0.372 0.905 0.571 CB 1.040 Z: 13 34.020 2.356 0.726 0.934 1.000 0.833 CB 1.684 Z: 31 35.785 2.221 0.607 0.660 0.967 0.733 CA 1.632 31 residues pruned to eliminate duplicates Z: 22 33.744 2.143 0.578 0.865 0.952 0.667 CB 1.676 22 residues pruned to eliminate duplicates Z: 16 27.969 2.168 0.509 0.935 1.000 0.867 CB 1.537 16 residues pruned to eliminate duplicates Z: 22 36.004 2.134 0.796 0.903 0.952 0.714 CB 1.534 22 residues pruned to eliminate duplicates Z: 23 30.198 2.126 0.494 0.886 0.909 0.864 CB 1.609 22 residues pruned to eliminate duplicates Z: 23 29.580 2.079 0.492 0.869 0.955 0.818 CB 1.556 23 residues pruned to eliminate duplicates Z: 16 23.579 2.134 0.352 0.907 1.000 0.933 CA 1.500 16 residues pruned to eliminate duplicates Z: 22 27.576 2.155 0.353 0.895 0.905 0.810 CB 1.636 22 residues pruned to eliminate duplicates Z: 15 22.199 2.212 0.307 0.918 0.929 0.786 CB 1.559 15 residues pruned to eliminate duplicates Z: 9 22.637 2.211 0.567 0.902 1.000 0.875 CA 1.648 10 residues pruned to eliminate duplicates Z: 82 58.447 2.214 0.614 0.687 0.951 0.716 CB 1.610 119 residues pruned to eliminate duplicates Z: 24 42.479 2.278 0.634 0.898 1.000 0.652 CB 1.702 24 residues pruned to eliminate duplicates Z: 22 31.718 2.135 0.645 0.879 0.905 0.714 CB 1.580 22 residues pruned to eliminate duplicates Z: 27 27.884 1.933 0.845 0.663 0.962 0.692 CB 1.371 27 residues pruned to eliminate duplicates Z: 20 27.660 2.230 1.044 0.625 0.895 0.737 CB 1.383 20 residues pruned to eliminate duplicates Z: 98 62.031 2.194 0.775 0.629 0.938 0.608 CB 1.526 98 residues pruned to eliminate duplicates Z: 105 65.961 2.184 0.773 0.626 0.971 0.673 CB 1.528 105 residues pruned to eliminate duplicates Z: 16 32.761 2.170 0.853 0.935 0.933 0.867 CB 1.570 16 residues pruned to eliminate duplicates Z: 32 36.253 2.179 0.788 0.638 0.935 0.774 CA 1.570 32 residues pruned to eliminate duplicates Z: 14 16.408 1.904 0.478 0.742 1.000 0.692 CB 1.302 14 residues pruned to eliminate duplicates Z: 22 33.107 2.137 0.503 0.864 1.000 0.762 CB 1.650 Z: 24 26.743 2.013 0.406 0.886 0.913 0.783 CB 1.558 22 residues pruned to eliminate duplicates Z: 62 49.742 2.156 0.810 0.636 0.951 0.656 CB 1.511 57 residues pruned to eliminate duplicates Z: 16 34.409 2.172 0.884 0.922 1.000 0.733 CB 1.527 16 residues pruned to eliminate duplicates Z: 36 44.041 2.267 0.594 0.748 0.971 0.771 CB 1.699 42 residues pruned to eliminate duplicates Z: 17 11.414 1.918 0.821 0.409 0.812 0.438 CB 1.107 18 residues pruned to eliminate duplicates Z: 13 16.863 1.853 0.740 0.675 0.917 0.667 CB 1.401 12 residues pruned to eliminate duplicates Z: 15 34.362 2.220 0.955 0.944 0.929 0.786 CB 1.577 Z: 37 38.785 2.221 0.548 0.727 0.917 0.667 CB 1.672 52 residues pruned to eliminate duplicates Z: 11 16.682 1.987 0.260 0.926 1.000 1.000 CB 1.478 11 residues pruned to eliminate duplicates Z: 39 46.867 2.216 0.765 0.742 1.000 0.737 CB 1.565 39 residues pruned to eliminate duplicates Z: 20 11.055 1.893 0.678 0.382 0.789 0.632 CB 1.147 21 residues pruned to eliminate duplicates Z: 86 50.804 2.219 0.680 0.554 0.929 0.612 CB 1.509 71 residues pruned to eliminate duplicates Z: 22 36.431 2.162 0.640 0.877 1.000 0.762 CB 1.629 22 residues pruned to eliminate duplicates Z: 21 33.312 2.215 0.474 0.874 1.000 0.750 CB 1.660 21 residues pruned to eliminate duplicates Z: 53 40.860 2.152 0.664 0.596 0.942 0.731 CB 1.532 73 residues pruned to eliminate duplicates Z: 11 5.607 1.686 0.467 0.441 0.800 0.600 CB 0.952 11 residues pruned to eliminate duplicates Z: 41 41.798 2.162 0.689 0.729 0.950 0.675 CB 1.550 41 residues pruned to eliminate duplicates Z: 13 33.611 2.257 0.841 0.921 1.000 0.667 CB 1.644 13 residues pruned to eliminate duplicates Z: 93 54.735 2.223 0.646 0.593 0.913 0.717 CB 1.562 93 residues pruned to eliminate duplicates Z: 9 20.935 2.188 0.440 0.907 1.000 1.000 CB 1.669 9 residues pruned to eliminate duplicates Z: 24 31.154 2.062 0.469 0.880 1.000 0.826 CB 1.554 24 residues pruned to eliminate duplicates Z: 22 28.521 2.096 0.514 0.848 0.905 0.714 CB 1.608 22 residues pruned to eliminate duplicates Z: 10 17.086 1.957 0.415 0.914 1.000 0.667 CB 1.454 9 residues pruned to eliminate duplicates Z: 15 35.409 2.231 0.803 0.942 1.000 1.000 CB 1.631 15 residues pruned to eliminate duplicates Z: 85 47.834 2.207 0.686 0.549 0.893 0.619 CB 1.499 85 residues pruned to eliminate duplicates Z: 21 32.588 2.191 0.607 0.869 0.950 0.800 CB 1.592 22 residues pruned to eliminate duplicates Z: 23 28.211 2.110 0.380 0.877 1.000 0.864 CB 1.500 23 residues pruned to eliminate duplicates Z: 22 32.016 2.158 0.488 0.859 0.952 0.762 CB 1.681 22 residues pruned to eliminate duplicates Z: 58 42.725 2.236 0.614 0.546 0.965 0.649 CB 1.554 58 residues pruned to eliminate duplicates Z: 6 6.830 1.793 0.492 0.803 0.600 0.600 CA 1.460 6 residues pruned to eliminate duplicates Z: 14 20.147 1.931 0.762 0.687 0.923 0.692 CB 1.499 13 residues pruned to eliminate duplicates Z: 13 14.041 2.055 0.720 0.449 0.917 0.583 CB 1.318 13 residues pruned to eliminate duplicates Z: 12 27.289 2.077 0.868 0.831 1.000 0.545 CB 1.593 12 residues pruned to eliminate duplicates Z: 14 23.543 2.077 0.624 0.758 1.000 0.769 CA 1.539 15 residues pruned to eliminate duplicates Z: 41 38.543 2.134 0.546 0.685 0.950 0.825 CA 1.640 41 residues pruned to eliminate duplicates Z: 49 45.167 2.217 0.750 0.616 0.958 0.688 CB 1.571 49 residues pruned to eliminate duplicates Z: 23 27.756 2.089 0.332 0.866 0.955 0.909 CB 1.631 22 residues pruned to eliminate duplicates Z: 22 24.381 2.172 0.856 0.455 0.952 0.619 CB 1.451 19 residues pruned to eliminate duplicates Z: 21 31.151 2.159 0.707 0.644 1.000 0.900 CB 1.652 21 residues pruned to eliminate duplicates Z: 14 10.795 1.876 0.895 0.428 0.846 0.615 CB 1.073 Z: 12 25.482 2.155 0.660 0.909 0.909 0.818 CB 1.677 12 residues pruned to eliminate duplicates Z: 46 44.076 2.125 0.791 0.688 0.933 0.778 CB 1.557 46 residues pruned to eliminate duplicates Z: 29 34.413 1.990 0.912 0.692 0.964 0.786 CA 1.488 28 residues pruned to eliminate duplicates Z: 39 43.275 2.271 0.643 0.720 0.921 0.711 CB 1.675 39 residues pruned to eliminate duplicates Z: 8 10.789 1.970 0.658 0.446 0.857 0.714 CB 1.540 8 residues pruned to eliminate duplicates Z: 9 3.448 1.672 0.303 0.182 0.750 0.375 CA 1.095 9 residues pruned to eliminate duplicates Z: 11 21.695 2.243 0.758 0.832 0.900 0.800 CB 1.452 11 residues pruned to eliminate duplicates Z: 11 15.792 2.048 0.198 0.883 1.000 0.900 CA 1.471 11 residues pruned to eliminate duplicates Z: 22 32.907 2.160 0.564 0.895 0.952 0.714 CB 1.600 22 residues pruned to eliminate duplicates Z: 39 39.151 2.192 0.651 0.655 0.947 0.816 CB 1.604 39 residues pruned to eliminate duplicates Z: 11 17.885 2.036 0.848 0.707 0.900 0.700 CB 1.383 11 residues pruned to eliminate duplicates Z: 25 44.283 2.223 0.836 0.901 1.000 0.708 CB 1.580 25 residues pruned to eliminate duplicates Z: 25 30.102 2.169 0.439 0.767 1.000 0.667 CB 1.554 24 residues pruned to eliminate duplicates Z: 30 26.567 2.170 0.809 0.473 0.931 0.621 CB 1.387 30 residues pruned to eliminate duplicates Z: 11 7.813 1.894 0.257 0.321 1.000 0.600 CB 1.264 11 residues pruned to eliminate duplicates Z: 93 57.828 2.246 0.614 0.635 0.957 0.674 CB 1.532 93 residues pruned to eliminate duplicates Z: 37 46.017 2.255 0.665 0.744 0.944 0.750 CB 1.739 48 residues pruned to eliminate duplicates Z: 22 33.394 2.182 0.692 0.902 0.952 0.619 CB 1.479 Z: 16 10.708 1.975 0.467 0.446 0.800 0.400 CB 1.261 16 residues pruned to eliminate duplicates Z: 7 2.634 1.614 -0.147 0.618 0.833 0.667 CB 0.839 Z: 22 33.518 2.077 0.802 0.869 0.905 0.524 CB 1.579 22 residues pruned to eliminate duplicates Z: 14 4.535 1.439 0.332 0.393 0.923 0.385 CB 0.796 14 residues pruned to eliminate duplicates Z: 42 46.344 2.232 0.823 0.681 0.951 0.707 CB 1.584 42 residues pruned to eliminate duplicates Z: 65 55.370 2.267 0.875 0.607 0.953 0.719 CB 1.544 65 residues pruned to eliminate duplicates Z: 9 3.507 1.389 0.362 0.310 0.750 0.500 C 1.079 Z: 23 29.184 2.056 0.571 0.905 0.955 0.864 CB 1.437 23 residues pruned to eliminate duplicates Z: 24 22.445 2.199 0.756 0.462 0.957 0.826 CB 1.318 24 residues pruned to eliminate duplicates Z: 22 25.219 2.145 0.222 0.876 0.952 0.857 CB 1.603 22 residues pruned to eliminate duplicates Z: 16 24.049 2.089 0.979 0.666 0.867 0.733 CB 1.486 16 residues pruned to eliminate duplicates Z: 11 17.334 2.002 0.329 0.906 1.000 0.800 CB 1.465 11 residues pruned to eliminate duplicates Z: 27 35.687 2.101 0.834 0.688 1.000 0.808 CB 1.529 49 residues pruned to eliminate duplicates Z: 11 16.085 1.989 0.194 0.896 1.000 0.900 CB 1.534 11 residues pruned to eliminate duplicates Z: 22 32.746 2.164 0.586 0.882 1.000 0.810 CB 1.507 22 residues pruned to eliminate duplicates Z: 12 11.012 1.965 0.538 0.364 1.000 0.636 CB 1.271 12 residues pruned to eliminate duplicates 6 1.218 1.432 0.473 0.282 0.600 0.200 CB 0.550 ? Z: 54 41.815 2.160 0.759 0.575 0.943 0.642 CB 1.490 68 residues pruned to eliminate duplicates Z: 12 13.758 1.950 0.155 0.892 1.000 1.000 CB 1.323 12 residues pruned to eliminate duplicates Z: 7 3.673 1.466 0.135 0.515 1.000 0.500 CB 0.888 Z: 35 41.626 2.215 0.619 0.722 0.971 0.765 CB 1.678 35 residues pruned to eliminate duplicates Z: 9 10.680 2.056 0.342 0.669 1.000 0.750 CB 1.171 Z: 25 32.328 2.208 0.772 0.613 0.917 0.708 CB 1.653 25 residues pruned to eliminate duplicates Z: 7 13.335 2.086 0.423 0.852 1.000 0.833 CB 1.357 Z: 52 48.782 2.162 0.749 0.724 0.941 0.725 CB 1.568 52 residues pruned to eliminate duplicates Z: 39 49.032 2.218 0.803 0.749 1.000 0.789 CB 1.592 39 residues pruned to eliminate duplicates Z: 9 24.351 2.137 1.028 0.723 1.000 0.250 CB 1.624 9 residues pruned to eliminate duplicates Z: 92 55.229 2.174 0.691 0.570 0.967 0.725 CB 1.522 92 residues pruned to eliminate duplicates Z: 19 28.861 2.192 0.652 0.728 1.000 0.833 CB 1.529 Z: 16 6.824 1.768 0.366 0.371 0.800 0.533 CB 1.047 16 residues pruned to eliminate duplicates Z: 22 31.667 2.142 0.675 0.899 0.952 0.810 CB 1.446 22 residues pruned to eliminate duplicates Z: 15 33.495 2.256 0.654 0.894 1.000 0.857 CB 1.721 18 residues pruned to eliminate duplicates Z: 22 32.932 2.120 0.799 0.917 0.905 0.476 CB 1.469 22 residues pruned to eliminate duplicates Z: 38 37.158 2.144 0.653 0.647 0.973 0.784 CB 1.544 38 residues pruned to eliminate duplicates Z: 17 25.025 2.152 0.531 0.807 0.938 0.875 CA 1.549 17 residues pruned to eliminate duplicates Z: 20 16.988 2.012 0.778 0.364 0.895 0.368 CB 1.408 20 residues pruned to eliminate duplicates Z: 8 9.634 1.887 0.581 0.594 0.857 0.571 CB 1.301 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 39 34.238 2.137 0.460 0.703 0.895 0.711 CB 1.654 62 residues pruned to eliminate duplicates Z: 38 38.021 2.175 0.575 0.713 0.919 0.703 CB 1.637 38 residues pruned to eliminate duplicates Z: 29 34.621 2.230 0.531 0.699 0.964 0.857 CB 1.657 29 residues pruned to eliminate duplicates Z: 38 41.190 2.192 0.679 0.737 0.892 0.730 CB 1.668 38 residues pruned to eliminate duplicates Z: 38 41.853 2.188 0.687 0.729 0.919 0.676 CB 1.650 38 residues pruned to eliminate duplicates Z: 16 18.956 1.928 0.745 0.733 0.867 0.733 CB 1.362 16 residues pruned to eliminate duplicates Z: 39 42.901 2.137 0.615 0.772 0.947 0.763 CB 1.673 39 residues pruned to eliminate duplicates Z: 51 45.359 2.161 0.750 0.702 0.900 0.600 CB 1.569 52 residues pruned to eliminate duplicates Z: 30 43.364 2.263 0.776 0.669 1.000 0.793 CB 1.714 30 residues pruned to eliminate duplicates Z: 32 36.245 2.182 0.634 0.668 0.968 0.871 CA 1.615 32 residues pruned to eliminate duplicates Z: 98 64.457 2.235 0.719 0.632 0.979 0.711 CB 1.537 98 residues pruned to eliminate duplicates Z: 33 38.449 2.257 0.659 0.662 0.906 0.719 CA 1.724 33 residues pruned to eliminate duplicates Z: 80 51.689 2.144 0.615 0.654 0.937 0.608 CB 1.554 80 residues pruned to eliminate duplicates Z: 40 45.063 2.194 0.692 0.715 0.974 0.692 CB 1.642 40 residues pruned to eliminate duplicates Z: 31 39.103 2.233 0.746 0.678 0.967 0.867 CA 1.609 31 residues pruned to eliminate duplicates Z: 39 45.877 2.235 0.774 0.716 0.974 0.711 CB 1.584 39 residues pruned to eliminate duplicates Z: 40 41.555 2.219 0.689 0.739 0.897 0.718 CB 1.597 40 residues pruned to eliminate duplicates Z: 32 35.157 2.153 0.678 0.670 0.935 0.839 CA 1.597 32 residues pruned to eliminate duplicates Z: 73 53.606 2.258 0.721 0.615 0.958 0.750 CB 1.521 73 residues pruned to eliminate duplicates Z: 31 37.572 2.234 0.643 0.692 0.933 0.767 CB 1.679 31 residues pruned to eliminate duplicates Z: 33 39.375 2.152 0.699 0.701 0.969 0.750 CB 1.636 33 residues pruned to eliminate duplicates Z: 51 50.526 2.164 0.729 0.714 1.000 0.760 CB 1.573 51 residues pruned to eliminate duplicates Z: 31 41.364 2.209 0.751 0.703 1.000 0.900 CB 1.623 31 residues pruned to eliminate duplicates Z: 42 44.902 2.140 0.714 0.700 1.000 0.780 CB 1.594 42 residues pruned to eliminate duplicates Z: 39 48.606 2.241 0.752 0.749 1.000 0.737 CB 1.607 39 residues pruned to eliminate duplicates Z: 52 45.644 2.201 0.728 0.656 0.961 0.706 CB 1.513 52 residues pruned to eliminate duplicates Z: 39 35.570 2.091 0.687 0.631 0.974 0.711 CB 1.485 39 residues pruned to eliminate duplicates Z: 33 25.774 1.998 0.579 0.560 0.938 0.688 CB 1.453 33 residues pruned to eliminate duplicates Z: 39 46.279 2.196 0.814 0.705 0.974 0.684 CB 1.606 39 residues pruned to eliminate duplicates Z: 31 39.212 2.226 0.745 0.694 0.933 0.700 CB 1.654 31 residues pruned to eliminate duplicates Z: 42 46.475 2.149 0.837 0.671 0.976 0.854 CA 1.610 42 residues pruned to eliminate duplicates Z: 37 39.284 2.217 0.775 0.649 0.944 0.750 CB 1.533 37 residues pruned to eliminate duplicates Z: 38 47.765 2.314 0.828 0.728 0.946 0.703 CB 1.598 38 residues pruned to eliminate duplicates Z: 86 60.925 2.248 0.675 0.652 0.976 0.671 CB 1.560 86 residues pruned to eliminate duplicates Z: 37 41.832 2.170 0.749 0.661 0.972 0.722 CB 1.627 37 residues pruned to eliminate duplicates Z: 86 65.363 2.240 0.753 0.670 0.965 0.718 CB 1.600 86 residues pruned to eliminate duplicates Z: 41 42.911 2.153 0.684 0.695 0.975 0.675 CB 1.606 41 residues pruned to eliminate duplicates Z: 40 44.656 2.217 0.690 0.723 0.974 0.667 CB 1.602 40 residues pruned to eliminate duplicates Z: 60 51.757 2.274 0.711 0.633 0.983 0.661 CB 1.556 60 residues pruned to eliminate duplicates Z: 38 48.227 2.268 0.729 0.732 1.000 0.703 CB 1.641 38 residues pruned to eliminate duplicates Z: 12 16.241 2.105 0.853 0.678 0.909 0.364 CB 1.172 12 residues pruned to eliminate duplicates Z: 88 61.873 2.221 0.745 0.633 0.977 0.667 CB 1.547 88 residues pruned to eliminate duplicates Z: 37 31.658 2.127 0.661 0.598 0.861 0.667 CB 1.580 37 residues pruned to eliminate duplicates Z: 42 41.344 2.148 0.682 0.693 0.976 0.634 CB 1.535 42 residues pruned to eliminate duplicates Z: 69 48.062 2.254 0.674 0.579 0.941 0.662 CB 1.522 69 residues pruned to eliminate duplicates Z: 97 64.473 2.241 0.759 0.621 0.969 0.688 CB 1.538 97 residues pruned to eliminate duplicates Z: 60 45.934 2.237 0.715 0.552 0.983 0.627 CB 1.507 60 residues pruned to eliminate duplicates Z: 38 36.858 2.276 0.852 0.520 0.973 0.730 CB 1.449 38 residues pruned to eliminate duplicates Z: 96 58.102 2.215 0.658 0.624 0.937 0.684 CB 1.541 96 residues pruned to eliminate duplicates Z: 50 48.890 2.191 0.885 0.600 0.980 0.653 CB 1.569 50 residues pruned to eliminate duplicates Z: 49 47.124 2.227 0.770 0.615 0.979 0.646 CB 1.581 49 residues pruned to eliminate duplicates Z: 100 62.017 2.219 0.767 0.611 0.929 0.646 CB 1.540 100 residues pruned to eliminate duplicates Z: 86 59.564 2.241 0.700 0.651 0.941 0.706 CB 1.565 86 residues pruned to eliminate duplicates Z: 49 43.312 2.233 0.704 0.623 0.958 0.729 CB 1.527 49 residues pruned to eliminate duplicates Z: 86 67.217 2.245 0.804 0.675 0.976 0.682 CB 1.569 86 residues pruned to eliminate duplicates Z: 77 59.980 2.227 0.841 0.649 0.947 0.724 CB 1.542 77 residues pruned to eliminate duplicates Z: 98 63.614 2.214 0.740 0.628 0.969 0.701 CB 1.534 98 residues pruned to eliminate duplicates Z: 83 59.348 2.225 0.670 0.644 0.963 0.732 CB 1.600 83 residues pruned to eliminate duplicates Z: 58 46.555 2.253 0.640 0.596 0.965 0.754 CB 1.578 58 residues pruned to eliminate duplicates Z: 50 44.302 2.179 0.718 0.621 1.000 0.673 CB 1.508 50 residues pruned to eliminate duplicates Z: 57 48.971 2.248 0.733 0.618 0.982 0.696 CB 1.529 57 residues pruned to eliminate duplicates Z: 100 61.138 2.203 0.773 0.614 0.970 0.687 CB 1.457 100 residues pruned to eliminate duplicates Z: 48 45.206 2.245 0.677 0.621 0.979 0.766 CB 1.596 48 residues pruned to eliminate duplicates Z: 48 46.051 2.229 0.772 0.620 0.979 0.702 CB 1.552 48 residues pruned to eliminate duplicates Z: 80 58.617 2.236 0.676 0.646 0.962 0.772 CB 1.596 80 residues pruned to eliminate duplicates Z: 75 64.272 2.280 0.825 0.663 0.973 0.784 CB 1.586 75 residues pruned to eliminate duplicates Z: 51 46.041 2.237 0.868 0.620 0.940 0.680 CB 1.481 51 residues pruned to eliminate duplicates Z: 59 49.873 2.240 0.735 0.583 1.000 0.707 CB 1.555 59 residues pruned to eliminate duplicates Z: 61 39.146 2.181 0.727 0.527 0.933 0.700 CB 1.399 61 residues pruned to eliminate duplicates Z: 48 41.551 2.177 0.757 0.611 0.957 0.638 CB 1.490 48 residues pruned to eliminate duplicates Z: 86 64.137 2.247 0.757 0.660 0.953 0.718 CB 1.595 86 residues pruned to eliminate duplicates Z: 84 54.904 2.156 0.749 0.591 0.940 0.735 CB 1.559 84 residues pruned to eliminate duplicates Z: 59 46.000 2.209 0.693 0.607 0.931 0.655 CB 1.567 59 residues pruned to eliminate duplicates Z: 45 48.449 2.235 0.848 0.646 0.955 0.773 CB 1.617 45 residues pruned to eliminate duplicates Z: 53 40.011 2.145 0.817 0.565 0.923 0.635 CB 1.448 53 residues pruned to eliminate duplicates Z: 89 62.994 2.175 0.800 0.657 0.966 0.750 CB 1.536 89 residues pruned to eliminate duplicates Z: 83 46.531 2.163 0.767 0.512 0.927 0.634 CB 1.433 83 residues pruned to eliminate duplicates Z: 62 49.911 2.209 0.885 0.619 0.934 0.672 CB 1.468 62 residues pruned to eliminate duplicates Z: 86 61.605 2.192 0.704 0.654 0.976 0.671 CB 1.586 86 residues pruned to eliminate duplicates Z: 59 46.989 2.221 0.758 0.567 0.948 0.724 CB 1.562 59 residues pruned to eliminate duplicates Z: 70 43.282 2.124 0.619 0.589 0.942 0.652 CB 1.477 70 residues pruned to eliminate duplicates Z: 101 60.159 2.174 0.722 0.600 0.940 0.660 CB 1.554 101 residues pruned to eliminate duplicates Z: 48 46.396 2.219 0.738 0.611 0.979 0.745 CB 1.614 48 residues pruned to eliminate duplicates Z: 51 43.758 2.184 0.726 0.593 0.980 0.660 CB 1.532 51 residues pruned to eliminate duplicates Z: 86 59.264 2.222 0.753 0.630 0.953 0.729 CB 1.534 86 residues pruned to eliminate duplicates Z: 68 44.730 2.211 0.739 0.560 0.910 0.627 CB 1.472 68 residues pruned to eliminate duplicates Z: 49 45.826 2.215 0.740 0.614 0.979 0.688 CB 1.574 49 residues pruned to eliminate duplicates Z: 94 60.080 2.218 0.660 0.600 0.978 0.667 CB 1.572 94 residues pruned to eliminate duplicates Z: 68 45.193 2.193 0.651 0.582 0.955 0.582 CB 1.476 68 residues pruned to eliminate duplicates Z: 58 49.323 2.243 0.756 0.575 0.982 0.684 CB 1.570 58 residues pruned to eliminate duplicates Z: 51 38.741 2.149 0.715 0.565 0.940 0.720 CB 1.486 51 residues pruned to eliminate duplicates Z: 15 7.770 1.956 0.339 0.244 0.929 0.286 CB 1.148 15 residues pruned to eliminate duplicates Z: 43 27.094 1.947 0.670 0.539 0.929 0.643 CB 1.333 41 residues pruned to eliminate duplicates Z: 67 31.457 2.083 0.436 0.485 0.924 0.576 CB 1.422 67 residues pruned to eliminate duplicates Z: 19 13.785 1.884 0.677 0.415 0.889 0.333 CB 1.264 19 residues pruned to eliminate duplicates Z: 16 12.135 1.992 0.741 0.431 0.867 0.533 CB 1.120 16 residues pruned to eliminate duplicates Z: 14 10.358 1.965 0.507 0.373 0.846 0.615 CB 1.314 14 residues pruned to eliminate duplicates Z: 16 9.909 1.948 0.366 0.443 0.933 0.467 CB 1.092 16 residues pruned to eliminate duplicates Z: 13 13.889 2.055 0.612 0.419 1.000 0.583 CB 1.317 13 residues pruned to eliminate duplicates Z: 15 16.030 2.029 0.622 0.509 1.000 0.643 CB 1.291 15 residues pruned to eliminate duplicates Z: 15 13.585 2.021 0.610 0.428 0.929 0.571 CB 1.295 15 residues pruned to eliminate duplicates Z: 135 70.605 2.220 0.682 0.606 0.940 0.701 CB 1.571 135 residues pruned to eliminate duplicates Z: 59 43.266 2.175 0.591 0.562 0.966 0.621 CB 1.601 59 residues pruned to eliminate duplicates Z: 28 20.865 2.045 0.680 0.375 0.889 0.519 CB 1.502 28 residues pruned to eliminate duplicates Z: 61 40.473 2.151 0.652 0.557 0.917 0.583 CB 1.518 61 residues pruned to eliminate duplicates Z: 49 41.817 2.169 0.686 0.621 0.979 0.688 CB 1.504 49 residues pruned to eliminate duplicates Z: 69 37.481 2.123 0.584 0.508 0.897 0.588 CB 1.494 64 residues pruned to eliminate duplicates Z: 6 5.122 1.918 1.033 0.375 0.600 0.400 CB 1.119 6 residues pruned to eliminate duplicates Z: 85 61.302 2.194 0.724 0.668 0.964 0.679 CB 1.570 85 residues pruned to eliminate duplicates Z: 46 39.066 2.209 0.528 0.612 0.978 0.667 CB 1.587 46 residues pruned to eliminate duplicates Z: 55 42.463 2.171 0.552 0.610 0.944 0.685 CB 1.635 55 residues pruned to eliminate duplicates Z: 19 19.074 2.109 0.888 0.382 0.889 0.500 CB 1.440 19 residues pruned to eliminate duplicates Z: 8 3.889 1.820 0.612 0.128 0.571 0.143 CB 1.396 8 residues pruned to eliminate duplicates Z: 48 36.177 2.156 0.517 0.570 0.957 0.681 CB 1.574 48 residues pruned to eliminate duplicates Z: 51 39.832 2.142 0.635 0.584 0.980 0.620 CB 1.514 51 residues pruned to eliminate duplicates Z: 45 43.619 2.246 0.617 0.622 1.000 0.682 CB 1.613 45 residues pruned to eliminate duplicates Z: 53 42.695 2.111 0.860 0.652 0.904 0.673 CB 1.449 54 residues pruned to eliminate duplicates Z: 6 6.696 1.648 0.822 0.417 1.000 0.600 CA 1.088 6 residues pruned to eliminate duplicates Z: 45 41.960 2.195 0.702 0.650 0.977 0.727 CB 1.507 45 residues pruned to eliminate duplicates Z: 61 44.511 2.199 0.701 0.554 0.983 0.750 CB 1.482 62 residues pruned to eliminate duplicates Z: 6 5.661 1.899 0.176 0.430 1.000 0.600 CB 1.218 6 residues pruned to eliminate duplicates Z: 69 46.597 2.201 0.658 0.575 0.941 0.618 CB 1.529 69 residues pruned to eliminate duplicates Z: 44 45.837 2.242 0.703 0.648 0.977 0.698 CB 1.632 44 residues pruned to eliminate duplicates Z: 87 65.352 2.194 0.755 0.690 0.988 0.698 CB 1.556 87 residues pruned to eliminate duplicates Z: 47 42.151 2.212 0.591 0.610 0.978 0.696 CB 1.626 47 residues pruned to eliminate duplicates Z: 79 57.625 2.141 0.818 0.635 0.974 0.679 CB 1.516 79 residues pruned to eliminate duplicates Z: 47 45.370 2.204 0.789 0.609 1.000 0.739 CB 1.530 47 residues pruned to eliminate duplicates Z: 84 65.212 2.223 0.796 0.670 0.964 0.699 CB 1.589 84 residues pruned to eliminate duplicates Z: 47 42.532 2.202 0.754 0.609 0.957 0.739 CB 1.531 47 residues pruned to eliminate duplicates Z: 74 57.084 2.205 0.719 0.657 0.959 0.685 CB 1.589 74 residues pruned to eliminate duplicates Z: 46 38.929 2.191 0.655 0.600 0.956 0.756 CB 1.522 46 residues pruned to eliminate duplicates Z: 78 55.423 2.185 0.707 0.629 0.948 0.688 CB 1.582 78 residues pruned to eliminate duplicates Z: 48 40.613 2.184 0.633 0.587 0.979 0.787 CB 1.561 48 residues pruned to eliminate duplicates Z: 84 63.802 2.223 0.732 0.679 0.976 0.747 CB 1.581 84 residues pruned to eliminate duplicates Z: 46 42.981 2.224 0.709 0.632 0.978 0.667 CB 1.522 46 residues pruned to eliminate duplicates Z: 49 42.454 2.185 0.660 0.610 0.979 0.771 CB 1.554 49 residues pruned to eliminate duplicates Z: 53 43.508 2.183 0.570 0.658 0.981 0.731 CB 1.550 53 residues pruned to eliminate duplicates Z: 35 38.597 2.169 0.665 0.672 0.941 0.735 CB 1.662 35 residues pruned to eliminate duplicates Z: 46 41.551 2.166 0.715 0.629 0.956 0.733 CB 1.546 46 residues pruned to eliminate duplicates Z: 35 38.109 2.167 0.593 0.699 0.971 0.676 CB 1.627 35 residues pruned to eliminate duplicates Z: 51 38.561 2.171 0.618 0.569 0.920 0.660 CB 1.579 51 residues pruned to eliminate duplicates Z: 32 40.694 2.206 0.574 0.737 1.000 0.742 CB 1.701 32 residues pruned to eliminate duplicates Z: 60 41.059 2.180 0.651 0.574 0.949 0.644 CB 1.456 60 residues pruned to eliminate duplicates Z: 34 30.450 2.064 0.614 0.614 0.909 0.636 CB 1.572 34 residues pruned to eliminate duplicates Z: 50 39.667 2.140 0.662 0.580 0.959 0.694 CB 1.538 50 residues pruned to eliminate duplicates Z: 47 38.056 2.192 0.571 0.593 0.957 0.696 CB 1.559 47 residues pruned to eliminate duplicates Z: 30 37.690 2.200 0.648 0.685 0.931 0.724 CB 1.750 Z: 16 20.015 2.221 0.072 0.806 1.000 1.000 CB 1.662 16 residues pruned to eliminate duplicates Z: 29 39.837 2.238 0.649 0.736 1.000 0.857 CB 1.651 30 residues pruned to eliminate duplicates Z: 12 22.410 2.198 0.350 0.767 1.000 0.909 CB 1.798 12 residues pruned to eliminate duplicates Z: 35 37.776 2.127 0.665 0.741 0.971 0.824 CB 1.518 64 residues pruned to eliminate duplicates Z: 37 47.768 2.231 0.641 0.785 1.000 0.833 CB 1.693 37 residues pruned to eliminate duplicates Z: 28 41.191 2.257 0.702 0.733 1.000 0.926 CB 1.674 28 residues pruned to eliminate duplicates Z: 37 46.564 2.219 0.736 0.720 1.000 0.750 CB 1.651 37 residues pruned to eliminate duplicates Z: 32 32.214 2.176 0.693 0.712 0.806 0.677 CB 1.608 Z: 12 36.366 2.474 0.623 0.923 1.000 0.818 CB 1.920 12 residues pruned to eliminate duplicates Z: 31 34.033 2.102 0.619 0.739 0.967 0.800 CB 1.525 63 residues pruned to eliminate duplicates Z: 37 45.134 2.224 0.734 0.789 0.944 0.806 CB 1.603 37 residues pruned to eliminate duplicates Z: 33 33.790 2.124 0.721 0.666 0.938 0.719 CB 1.495 33 residues pruned to eliminate duplicates Z: 39 43.914 2.185 0.772 0.764 0.947 0.763 CB 1.538 38 residues pruned to eliminate duplicates Z: 15 39.822 2.298 1.024 0.915 1.000 0.786 CB 1.617 Z: 23 42.650 2.299 0.833 0.883 0.955 0.636 CB 1.635 15 residues pruned to eliminate duplicates Z: 24 42.084 2.221 0.789 0.883 0.957 0.652 CB 1.669 23 residues pruned to eliminate duplicates Z: 10 12.122 2.015 0.304 0.832 0.778 0.444 CB 1.484 10 residues pruned to eliminate duplicates Z: 12 13.967 1.987 0.614 0.659 0.727 0.273 CB 1.558 12 residues pruned to eliminate duplicates Z: 37 44.596 2.237 0.669 0.765 0.972 0.611 CB 1.618 63 residues pruned to eliminate duplicates Z: 8 16.450 2.227 0.415 0.885 0.857 0.429 CB 1.661 Z: 12 21.453 1.924 0.666 0.833 1.000 0.545 CA 1.514 8 residues pruned to eliminate duplicates Z: 10 14.710 2.094 0.330 0.897 0.778 0.333 CB 1.621 10 residues pruned to eliminate duplicates Z: 36 47.455 2.241 0.885 0.741 0.943 0.714 CB 1.622 48 residues pruned to eliminate duplicates Z: 6 4.859 1.462 0.585 0.453 1.000 1.000 CA 0.984 6 residues pruned to eliminate duplicates Z: 14 18.390 2.146 0.789 0.473 1.000 0.692 CB 1.366 15 residues pruned to eliminate duplicates Z: 6 6.778 1.778 0.742 0.366 0.800 0.400 CA 1.413 6 residues pruned to eliminate duplicates Z: 44 39.284 2.195 0.580 0.672 0.977 0.814 CB 1.509 44 residues pruned to eliminate duplicates Z: 8 11.992 2.116 0.969 0.440 0.857 0.571 CB 1.350 7 residues pruned to eliminate duplicates Z: 8 8.944 1.752 0.910 0.441 0.857 0.571 CA 1.252 8 residues pruned to eliminate duplicates 167 residues left after pruning, divided into chains as follows: A: 5 B: 9 C: 153 CC for partial structure against native data = 35.99 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.423, Connect. = 0.750 for dens.mod. cycle 1 = 0.301, Contrast = 0.475, Connect. = 0.771 for dens.mod. cycle 2 = 0.302, Contrast = 0.587, Connect. = 0.806 for dens.mod. cycle 3 = 0.302, Contrast = 0.589, Connect. = 0.807 for dens.mod. cycle 4 = 0.302, Contrast = 0.603, Connect. = 0.809 for dens.mod. cycle 5 = 0.302, Contrast = 0.606, Connect. = 0.811 for dens.mod. cycle 6 = 0.302, Contrast = 0.613, Connect. = 0.812 for dens.mod. cycle 7 = 0.302, Contrast = 0.616, Connect. = 0.813 for dens.mod. cycle 8 = 0.302, Contrast = 0.620, Connect. = 0.814 for dens.mod. cycle 9 = 0.302, Contrast = 0.622, Connect. = 0.815 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.70 - 2.93 - 2.56 - 2.33 - 2.16 - 2.03 - 1.93 - 1.84 - 1.77 - 1.71 0.678 0.698 0.691 0.695 0.705 0.676 0.626 0.593 0.525 0.481 0.847 0.864 0.855 0.845 0.853 0.808 0.747 0.695 0.621 0.559 N 2247 2279 2267 2212 2278 2281 2190 2391 2164 2138 Estimated mean FOM = 0.638 Pseudo-free CC = 65.36 % Best trace (cycle 2 with CC 44.55%) was saved as ./2od4-1.7-parrot-hancs/2od4-1.7-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 1.7 - FFTs and peak-searches 10.9 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 736.0 - Tripeptide search 5735.2 - Chain tracing 0.0 - NCS analysis 6.5 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:04:06 Total time: 6490.88 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 108.73 Used memory is bytes: 14966608