null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:31:33 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: ./2etj-1.7-parrot-noncs/2etj-1.7-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2etj-1.7-parrot-noncs/2etj-1.7-parrot-noncs.ins Phases from ./2etj-1.7-parrot-noncs/2etj-1.7-parrot-noncs.phi Native data from ./2etj-1.7-parrot-noncs/2etj-1.7-parrot-noncs.hkl Listing output to ./2etj-1.7-parrot-noncs/2etj-1.7-parrot-noncs.lst Phases output to ./2etj-1.7-parrot-noncs/2etj-1.7-parrot-noncs.phs Poly-Ala trace output to ./2etj-1.7-parrot-noncs/2etj-1.7-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 31 Allowed origin shift code: 11 25221 Reflections read from file ./2etj-1.7-parrot-noncs/2etj-1.7-parrot-noncs.phi 25221 Reflections read from file ./2etj-1.7-parrot-noncs/2etj-1.7-parrot-noncs.hkl 25221 Unique data, highest resolution = 1.700 Angstroms Anisotropic scaling: intensities multiplied by 0.000008h^2 +0.000008k^2 +0.000027l^2 +0.000000kl +0.000000hl +0.000008hk 8 Reflections with d > 1.900 and 0 in range 1.900 > d > 1.700 added Density sharpening factor set to 1.20 Fourier grid = 128 x 128 x 45 0.000 <= z <= 0.333 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.700 = 0.217, Contrast = 0.057, Connect. = 0.581 for dens.mod. cycle 1 = 0.227, Contrast = 0.197, Connect. = 0.633 for dens.mod. cycle 2 = 0.252, Contrast = 0.326, Connect. = 0.705 for dens.mod. cycle 3 = 0.288, Contrast = 0.422, Connect. = 0.741 for dens.mod. cycle 4 = 0.300, Contrast = 0.469, Connect. = 0.751 for dens.mod. cycle 5 = 0.300, Contrast = 0.516, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.562, Connect. = 0.782 for dens.mod. cycle 7 = 0.300, Contrast = 0.595, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.620, Connect. = 0.798 for dens.mod. cycle 9 = 0.300, Contrast = 0.639, Connect. = 0.804 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1436 peaks > 0.5 sigma used to seed fragment search Space for about 260 unique residues taking solvent into account 275 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 22.559 2.266 0.850 0.769 0.875 0.875 CB 1.714 B: 9 26.971 2.239 0.889 0.799 1.000 0.875 CA 1.735 9 residues pruned to eliminate duplicates C: 11 28.193 2.153 0.685 0.887 1.000 1.000 CA 1.771 D: 9 22.921 2.281 0.670 0.841 1.000 0.750 CB 1.586 9 residues pruned to eliminate duplicates E: 18 43.020 2.190 1.123 0.937 1.000 0.647 CA 1.562 F: 18 42.864 2.287 0.874 0.926 1.000 0.824 CB 1.701 18 residues pruned to eliminate duplicates G: 13 33.055 2.188 0.816 0.917 1.000 0.833 CB 1.694 H: 18 32.032 2.253 0.606 0.931 1.000 0.882 CA 1.501 18 residues pruned to eliminate duplicates I: 25 41.150 2.195 0.839 0.945 1.000 0.458 CB 1.440 J: 27 42.130 2.152 0.982 0.955 1.000 0.615 CB 1.332 26 residues pruned to eliminate duplicates K: 12 24.710 2.063 0.726 0.826 1.000 0.727 CA 1.578 12 residues pruned to eliminate duplicates L: 9 28.605 2.264 1.155 0.796 1.000 0.750 CB 1.600 M: 18 42.725 2.273 1.005 0.940 0.941 0.824 CB 1.678 18 residues pruned to eliminate duplicates N: 9 21.253 2.278 0.677 0.793 0.875 0.875 CB 1.739 9 residues pruned to eliminate duplicates O: 20 26.830 1.923 0.560 0.855 0.947 0.684 CB 1.598 11 residues pruned to eliminate duplicates P: 14 33.799 2.025 1.089 0.879 1.000 0.923 CB 1.607 13 residues pruned to eliminate duplicates Q: 18 32.748 2.239 0.590 0.913 1.000 0.941 CA 1.580 18 residues pruned to eliminate duplicates R: 27 42.782 2.120 0.954 0.949 0.962 0.423 CB 1.454 28 residues pruned to eliminate duplicates S: 10 16.770 2.194 0.578 0.857 0.889 0.778 CB 1.339 T: 20 29.203 1.889 0.650 0.877 1.000 0.684 CB 1.561 20 residues pruned to eliminate duplicates U: 18 43.195 2.275 0.954 0.921 1.000 0.706 CB 1.658 18 residues pruned to eliminate duplicates V: 20 24.532 1.906 0.506 0.819 0.947 0.789 CB 1.569 20 residues pruned to eliminate duplicates W: 26 44.046 2.177 0.928 0.967 1.000 0.880 CB 1.430 25 residues pruned to eliminate duplicates X: 15 17.777 2.210 0.501 0.438 0.929 0.643 CA 1.644 Y: 17 38.569 2.281 0.777 0.936 1.000 1.000 CA 1.657 17 residues pruned to eliminate duplicates Z: 18 43.096 2.274 0.993 0.949 0.941 0.824 CA 1.691 18 residues pruned to eliminate duplicates Z: 14 30.275 2.074 0.996 0.918 0.923 0.923 CB 1.549 14 residues pruned to eliminate duplicates Z: 18 42.144 2.274 0.917 0.930 1.000 0.765 CA 1.640 18 residues pruned to eliminate duplicates Z: 8 27.998 2.401 1.057 0.766 1.000 0.571 CB 1.692 8 residues pruned to eliminate duplicates Z: 15 29.089 2.243 0.669 0.886 0.929 0.857 CA 1.614 15 residues pruned to eliminate duplicates Z: 16 29.267 2.290 0.344 0.949 1.000 1.000 CA 1.695 16 residues pruned to eliminate duplicates Z: 12 35.545 2.225 0.964 0.891 1.000 0.909 CB 1.763 12 residues pruned to eliminate duplicates Z: 20 29.380 1.930 0.681 0.813 0.947 0.684 CB 1.670 35 residues pruned to eliminate duplicates Z: 6 12.155 2.121 0.601 0.758 1.000 0.400 CB 1.273 Z: 11 17.187 2.242 0.474 0.888 0.900 0.900 CB 1.317 10 residues pruned to eliminate duplicates Z: 18 32.170 2.200 0.654 0.892 1.000 0.824 CA 1.540 18 residues pruned to eliminate duplicates Z: 12 24.140 2.204 0.722 0.838 1.000 0.909 CB 1.433 11 residues pruned to eliminate duplicates Z: 13 22.438 2.045 0.755 0.879 0.833 0.750 CB 1.571 13 residues pruned to eliminate duplicates Z: 7 12.273 1.966 0.155 0.833 1.000 0.833 CA 1.655 7 residues pruned to eliminate duplicates Z: 12 29.049 2.233 0.951 0.913 1.000 0.909 CB 1.422 12 residues pruned to eliminate duplicates Z: 14 27.236 2.040 0.792 0.920 0.923 0.923 CB 1.576 14 residues pruned to eliminate duplicates Z: 8 8.632 1.690 0.603 0.739 0.714 0.571 O 1.361 8 residues pruned to eliminate duplicates Z: 14 28.150 2.031 0.905 0.929 1.000 0.769 CB 1.412 14 residues pruned to eliminate duplicates Z: 26 18.296 2.153 0.666 0.471 0.920 0.720 CB 1.142 9 residues pruned to eliminate duplicates Z: 12 10.590 1.885 0.565 0.566 0.909 0.636 CB 1.117 Z: 8 6.701 1.813 0.043 0.799 0.714 0.714 CA 1.444 8 residues pruned to eliminate duplicates Z: 27 43.221 2.112 0.978 0.948 1.000 0.808 CB 1.402 27 residues pruned to eliminate duplicates Z: 11 26.912 2.073 0.628 0.898 1.000 0.900 CA 1.804 11 residues pruned to eliminate duplicates Z: 11 27.762 2.081 0.793 0.869 1.000 0.700 CA 1.719 11 residues pruned to eliminate duplicates Z: 22 41.899 2.079 1.199 0.948 0.952 0.762 CB 1.450 22 residues pruned to eliminate duplicates Z: 9 22.740 2.227 0.993 0.775 0.875 0.875 CA 1.624 9 residues pruned to eliminate duplicates Z: 22 42.668 2.182 1.026 0.941 0.952 0.810 CB 1.535 22 residues pruned to eliminate duplicates Z: 18 33.443 2.184 0.716 0.892 1.000 0.882 CA 1.555 18 residues pruned to eliminate duplicates Z: 26 39.085 2.079 0.963 0.920 0.960 0.800 CA 1.405 26 residues pruned to eliminate duplicates Z: 27 11.916 2.009 0.793 0.410 0.731 0.577 CB 0.976 18 residues pruned to eliminate duplicates Z: 27 41.987 2.118 0.935 0.939 0.962 0.962 CB 1.452 27 residues pruned to eliminate duplicates Z: 13 13.693 1.967 0.796 0.577 0.750 0.667 CB 1.385 13 residues pruned to eliminate duplicates Z: 27 21.926 2.228 0.859 0.496 0.846 0.615 CB 1.232 35 residues pruned to eliminate duplicates Z: 11 21.929 1.942 0.559 0.887 1.000 0.900 CB 1.652 11 residues pruned to eliminate duplicates Z: 12 9.927 1.800 0.638 0.410 0.909 0.909 CB 1.227 Z: 26 42.501 2.097 0.960 0.950 1.000 0.840 CB 1.426 25 residues pruned to eliminate duplicates Z: 33 23.494 2.106 0.753 0.450 0.844 0.562 CB 1.405 37 residues pruned to eliminate duplicates Z: 12 24.104 2.219 0.721 0.916 1.000 0.818 CB 1.344 12 residues pruned to eliminate duplicates Z: 26 45.301 2.176 0.991 0.931 0.960 0.680 CB 1.522 26 residues pruned to eliminate duplicates Z: 32 40.821 2.242 0.735 0.764 0.968 0.839 CB 1.541 38 residues pruned to eliminate duplicates Z: 42 35.358 2.000 0.674 0.693 0.976 0.805 CB 1.417 54 residues pruned to eliminate duplicates Z: 14 28.275 2.000 0.949 0.855 1.000 0.846 CB 1.485 14 residues pruned to eliminate duplicates Z: 11 25.530 2.132 0.567 0.888 1.000 0.900 CA 1.741 Z: 11 23.136 2.137 0.782 0.826 0.800 0.400 CA 1.812 11 residues pruned to eliminate duplicates Z: 20 27.133 1.917 0.647 0.844 0.895 0.579 CA 1.640 31 residues pruned to eliminate duplicates Z: 20 9.942 1.979 0.606 0.336 0.789 0.526 CB 1.088 20 residues pruned to eliminate duplicates Z: 15 17.299 2.008 1.008 0.577 0.857 0.786 CB 1.242 15 residues pruned to eliminate duplicates Z: 11 17.488 2.049 1.003 0.637 0.800 0.700 CB 1.481 11 residues pruned to eliminate duplicates Z: 9 19.879 2.195 0.545 0.865 1.000 0.875 CB 1.519 9 residues pruned to eliminate duplicates Z: 12 17.755 2.225 0.431 0.894 0.909 0.818 CB 1.326 12 residues pruned to eliminate duplicates Z: 12 26.217 2.005 0.869 0.855 1.000 0.727 CB 1.557 Z: 26 36.457 2.073 0.744 0.932 0.960 0.840 CB 1.467 26 residues pruned to eliminate duplicates Z: 25 42.022 2.123 1.045 0.949 0.958 0.708 CB 1.423 25 residues pruned to eliminate duplicates Z: 18 40.306 2.254 0.851 0.942 1.000 1.000 CB 1.625 18 residues pruned to eliminate duplicates Z: 27 40.904 2.101 0.816 0.937 1.000 0.885 CA 1.463 27 residues pruned to eliminate duplicates Z: 23 39.328 2.014 1.113 0.930 1.000 0.864 CB 1.378 23 residues pruned to eliminate duplicates Z: 21 33.459 2.147 0.810 0.946 0.950 0.850 CA 1.402 21 residues pruned to eliminate duplicates Z: 11 16.853 2.025 1.132 0.514 0.900 0.600 CB 1.352 11 residues pruned to eliminate duplicates Z: 7 29.004 2.386 0.934 0.885 1.000 0.500 CB 1.852 7 residues pruned to eliminate duplicates Z: 12 20.556 2.200 0.557 0.928 1.000 0.818 CB 1.267 12 residues pruned to eliminate duplicates Z: 27 13.398 1.982 0.829 0.407 0.769 0.538 CB 1.040 18 residues pruned to eliminate duplicates Z: 12 20.043 2.229 0.568 0.888 0.909 0.818 CB 1.371 12 residues pruned to eliminate duplicates Z: 27 39.994 2.144 0.788 0.935 1.000 0.846 CB 1.426 27 residues pruned to eliminate duplicates Z: 25 43.262 2.119 1.086 0.957 0.958 0.542 CB 1.430 25 residues pruned to eliminate duplicates Z: 8 7.228 1.888 0.550 0.345 0.714 0.714 CB 1.547 Z: 35 18.884 2.077 0.706 0.483 0.853 0.647 CB 1.090 35 residues pruned to eliminate duplicates Z: 13 10.425 1.765 0.536 0.453 1.000 0.417 CB 1.165 13 residues pruned to eliminate duplicates Z: 12 28.546 2.002 1.014 0.897 1.000 0.727 CA 1.529 12 residues pruned to eliminate duplicates Z: 26 38.554 2.126 1.052 0.946 0.920 0.240 CB 1.329 26 residues pruned to eliminate duplicates Z: 11 19.193 2.168 0.360 0.893 1.000 0.800 CB 1.478 11 residues pruned to eliminate duplicates Z: 13 30.182 2.169 0.853 0.906 0.917 0.750 CB 1.683 13 residues pruned to eliminate duplicates Z: 24 37.053 2.168 0.982 0.932 0.913 0.391 CB 1.375 24 residues pruned to eliminate duplicates Z: 17 34.943 2.286 0.648 0.912 1.000 0.938 CA 1.642 17 residues pruned to eliminate duplicates Z: 8 7.871 1.535 0.202 0.886 1.000 0.857 CB 1.163 Z: 21 6.722 2.012 0.430 0.329 0.650 0.550 CB 0.970 21 residues pruned to eliminate duplicates Z: 13 42.476 2.133 1.371 0.924 1.000 0.750 CB 1.702 14 residues pruned to eliminate duplicates Z: 42 35.148 2.050 0.822 0.643 0.927 0.366 CB 1.388 48 residues pruned to eliminate duplicates Z: 16 45.680 2.345 0.919 0.945 1.000 0.800 CA 1.813 16 residues pruned to eliminate duplicates Z: 28 41.880 2.076 0.980 0.932 1.000 0.593 CB 1.369 28 residues pruned to eliminate duplicates Z: 55 37.825 2.011 0.909 0.620 0.963 0.519 CB 1.243 40 residues pruned to eliminate duplicates Z: 11 29.839 2.110 0.874 0.830 1.000 0.600 CB 1.795 11 residues pruned to eliminate duplicates Z: 9 10.325 1.542 0.532 0.882 1.000 0.625 CB 1.118 8 residues pruned to eliminate duplicates Z: 12 11.803 1.929 0.444 0.498 0.909 0.545 CB 1.408 12 residues pruned to eliminate duplicates Z: 28 46.971 2.098 1.056 0.917 1.000 0.741 CB 1.480 28 residues pruned to eliminate duplicates Z: 40 37.280 2.109 0.965 0.659 0.923 0.359 CB 1.346 40 residues pruned to eliminate duplicates Z: 18 21.915 2.204 1.003 0.688 0.824 0.765 CB 1.230 18 residues pruned to eliminate duplicates Z: 44 51.263 2.165 0.931 0.665 0.977 0.767 CB 1.644 41 residues pruned to eliminate duplicates Z: 19 20.641 2.057 0.711 0.459 0.889 0.611 CB 1.621 19 residues pruned to eliminate duplicates Z: 33 45.357 2.184 1.051 0.695 0.969 0.719 CB 1.547 33 residues pruned to eliminate duplicates Z: 7 17.612 2.221 0.837 0.731 0.833 0.333 CB 1.719 7 residues pruned to eliminate duplicates Z: 15 13.975 2.063 0.727 0.408 0.786 0.429 CB 1.469 Z: 28 44.474 2.097 0.931 0.942 1.000 0.963 CA 1.466 28 residues pruned to eliminate duplicates Z: 28 37.376 2.028 0.725 0.930 1.000 0.778 CB 1.438 28 residues pruned to eliminate duplicates Z: 23 7.455 1.862 0.627 0.307 0.773 0.455 CB 0.842 23 residues pruned to eliminate duplicates Z: 42 39.017 2.215 0.647 0.642 0.951 0.732 CB 1.537 40 residues pruned to eliminate duplicates Z: 7 15.901 1.992 0.413 0.828 1.000 0.833 CA 1.737 7 residues pruned to eliminate duplicates Z: 26 19.351 2.161 0.713 0.439 0.920 0.600 CB 1.210 26 residues pruned to eliminate duplicates Z: 13 22.930 2.068 0.777 0.892 1.000 0.917 CB 1.294 13 residues pruned to eliminate duplicates Z: 15 9.355 2.215 0.645 0.387 0.857 0.500 CB 0.902 15 residues pruned to eliminate duplicates Z: 41 39.955 2.090 0.780 0.637 0.950 0.650 CB 1.572 38 residues pruned to eliminate duplicates Z: 27 33.377 2.072 0.851 0.649 0.962 0.692 CB 1.544 27 residues pruned to eliminate duplicates Z: 19 12.624 1.958 0.690 0.529 0.833 0.611 CB 1.049 19 residues pruned to eliminate duplicates Z: 15 18.682 2.000 0.811 0.506 0.857 0.500 CA 1.599 15 residues pruned to eliminate duplicates Z: 23 37.953 2.127 0.972 0.737 1.000 0.636 CB 1.560 23 residues pruned to eliminate duplicates Z: 13 19.704 1.881 0.460 0.883 1.000 0.917 CB 1.498 13 residues pruned to eliminate duplicates Z: 12 18.464 2.142 0.728 0.885 1.000 0.636 CB 1.086 12 residues pruned to eliminate duplicates Z: 15 21.172 2.142 0.752 0.741 0.929 0.714 CB 1.308 15 residues pruned to eliminate duplicates Z: 43 31.699 2.117 0.573 0.585 0.905 0.738 CB 1.496 43 residues pruned to eliminate duplicates Z: 10 16.504 2.082 1.098 0.704 0.889 0.667 CB 1.176 10 residues pruned to eliminate duplicates Z: 27 43.071 2.106 1.077 0.948 1.000 0.423 CB 1.334 27 residues pruned to eliminate duplicates Z: 13 13.192 2.172 0.405 0.447 0.917 0.750 CB 1.437 13 residues pruned to eliminate duplicates Z: 27 39.359 2.118 0.951 0.933 1.000 0.538 CB 1.304 27 residues pruned to eliminate duplicates Z: 20 19.804 2.101 0.481 0.499 0.895 0.474 CB 1.632 20 residues pruned to eliminate duplicates Z: 9 9.824 2.033 0.939 0.672 0.625 0.500 CB 1.203 9 residues pruned to eliminate duplicates Z: 24 48.091 2.182 1.053 0.912 1.000 0.957 CA 1.586 24 residues pruned to eliminate duplicates Z: 44 45.019 2.155 0.768 0.628 0.953 0.767 CB 1.675 44 residues pruned to eliminate duplicates Z: 12 17.184 2.096 0.506 0.639 0.909 0.727 CA 1.584 12 residues pruned to eliminate duplicates Z: 17 51.397 2.327 1.277 0.949 1.000 0.812 CB 1.673 17 residues pruned to eliminate duplicates Z: 6 3.369 1.726 0.357 0.862 0.800 0.600 CB 0.591 6 residues pruned to eliminate duplicates Z: 28 44.017 2.061 1.123 0.956 1.000 0.593 CB 1.330 28 residues pruned to eliminate duplicates Z: 45 40.918 2.160 0.717 0.583 0.909 0.682 CB 1.689 45 residues pruned to eliminate duplicates Z: 26 48.047 2.153 1.219 0.959 1.000 0.720 CB 1.378 26 residues pruned to eliminate duplicates Z: 13 28.016 1.903 1.054 0.920 1.000 0.833 CA 1.457 13 residues pruned to eliminate duplicates Z: 17 16.108 2.031 0.288 0.619 0.875 0.688 CB 1.573 17 residues pruned to eliminate duplicates Z: 8 6.855 1.750 0.397 0.654 1.000 0.857 CB 0.918 8 residues pruned to eliminate duplicates Z: 8 9.778 1.746 0.406 0.751 0.857 0.714 O 1.405 8 residues pruned to eliminate duplicates Z: 14 8.921 1.738 0.291 0.452 1.000 0.692 CB 1.158 14 residues pruned to eliminate duplicates Z: 7 12.430 1.917 0.188 0.834 1.000 1.000 O 1.670 7 residues pruned to eliminate duplicates Z: 8 11.249 1.551 0.670 0.888 1.000 0.714 CA 1.183 9 residues pruned to eliminate duplicates Z: 22 12.712 1.907 0.698 0.397 0.857 0.476 CB 1.114 22 residues pruned to eliminate duplicates Z: 6 10.769 1.834 0.593 0.859 0.800 0.400 CB 1.516 6 residues pruned to eliminate duplicates Z: 12 7.685 1.903 0.390 0.461 0.818 0.636 CB 1.114 12 residues pruned to eliminate duplicates Z: 8 10.756 1.525 0.628 0.897 1.000 0.571 CB 1.173 8 residues pruned to eliminate duplicates Z: 10 9.486 1.671 0.932 0.674 0.778 0.667 CB 1.073 10 residues pruned to eliminate duplicates Z: 33 46.971 2.216 0.987 0.691 0.938 0.781 CB 1.688 33 residues pruned to eliminate duplicates Z: 14 38.492 2.008 1.387 0.903 1.000 0.692 CB 1.587 14 residues pruned to eliminate duplicates Z: 7 5.234 1.712 0.649 0.834 0.833 0.500 CB 0.681 7 residues pruned to eliminate duplicates Z: 8 14.351 2.157 0.520 0.513 1.000 0.714 CB 1.633 8 residues pruned to eliminate duplicates Z: 10 9.924 1.415 0.680 0.889 1.000 0.444 CB 1.002 8 residues pruned to eliminate duplicates Z: 25 27.264 2.012 0.869 0.699 0.917 0.542 CB 1.347 25 residues pruned to eliminate duplicates Z: 28 39.106 2.127 0.930 0.670 1.000 0.815 CB 1.567 28 residues pruned to eliminate duplicates Z: 18 43.078 2.332 1.065 0.651 1.000 0.588 CB 1.885 23 residues pruned to eliminate duplicates Z: 14 36.519 2.006 1.361 0.904 1.000 0.692 CB 1.523 14 residues pruned to eliminate duplicates Z: 16 22.483 2.149 0.900 0.671 0.867 0.733 CB 1.400 18 residues pruned to eliminate duplicates Z: 11 21.143 2.021 0.765 0.688 1.000 0.600 C 1.578 11 residues pruned to eliminate duplicates Z: 31 25.170 2.114 0.863 0.522 0.833 0.467 CB 1.370 67 residues pruned to eliminate duplicates Z: 44 49.530 2.185 0.796 0.641 0.977 0.744 CB 1.727 44 residues pruned to eliminate duplicates Z: 53 39.921 2.086 0.796 0.645 0.923 0.712 CB 1.398 54 residues pruned to eliminate duplicates Z: 7 5.756 1.719 0.387 0.847 0.833 0.667 CB 0.878 Z: 6 5.241 1.700 0.501 0.598 1.000 1.000 CB 0.836 6 residues pruned to eliminate duplicates Z: 27 45.665 2.119 1.168 0.828 1.000 0.577 CB 1.468 27 residues pruned to eliminate duplicates Z: 6 2.793 1.501 0.330 0.542 0.800 0.600 N 0.750 Z: 68 61.490 2.233 0.997 0.660 0.955 0.537 CB 1.520 68 residues pruned to eliminate duplicates Z: 20 33.524 2.181 0.889 0.644 0.947 0.684 CB 1.723 20 residues pruned to eliminate duplicates Z: 8 6.800 1.660 0.565 0.459 0.857 0.571 CA 1.203 8 residues pruned to eliminate duplicates Z: 7 7.748 1.484 0.589 0.703 1.000 0.667 CA 1.115 7 residues pruned to eliminate duplicates Z: 23 24.943 2.080 0.760 0.627 0.909 0.682 CB 1.418 23 residues pruned to eliminate duplicates Z: 9 10.027 1.465 0.418 0.901 1.000 0.875 CB 1.219 9 residues pruned to eliminate duplicates Z: 19 9.741 1.809 0.544 0.398 0.889 0.611 CB 1.030 20 residues pruned to eliminate duplicates Z: 42 22.072 1.855 0.741 0.542 0.878 0.488 CB 1.166 42 residues pruned to eliminate duplicates Z: 59 40.314 2.155 0.604 0.572 0.879 0.690 CB 1.625 59 residues pruned to eliminate duplicates Z: 6 4.487 1.821 0.116 0.386 1.000 0.600 CB 1.115 6 residues pruned to eliminate duplicates Z: 9 5.834 1.583 0.201 0.511 0.875 0.500 O 1.227 9 residues pruned to eliminate duplicates Z: 11 31.263 2.259 1.291 0.904 1.000 0.800 CB 1.361 11 residues pruned to eliminate duplicates Z: 7 12.600 1.958 0.718 0.769 1.000 0.833 CB 1.205 7 residues pruned to eliminate duplicates Z: 9 19.057 2.159 0.381 0.779 1.000 1.000 CA 1.766 9 residues pruned to eliminate duplicates Z: 9 7.488 1.497 0.594 0.809 0.875 0.625 CB 0.968 9 residues pruned to eliminate duplicates Z: 26 39.394 2.078 0.850 0.941 1.000 0.720 CA 1.422 26 residues pruned to eliminate duplicates Z: 7 4.124 1.521 0.536 0.784 0.833 0.500 CB 0.673 7 residues pruned to eliminate duplicates Z: 9 3.049 1.413 0.637 0.242 0.750 0.250 CB 0.837 Z: 33 38.461 2.061 1.013 0.778 1.000 0.469 CB 1.283 33 residues pruned to eliminate duplicates Z: 15 27.672 2.178 0.777 0.705 0.929 0.571 CA 1.708 15 residues pruned to eliminate duplicates Z: 8 4.695 1.530 -0.096 0.872 1.000 0.714 CB 0.935 8 residues pruned to eliminate duplicates 166 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 150 CC for partial structure against native data = 33.84 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.453, Connect. = 0.754 for dens.mod. cycle 1 = 0.300, Contrast = 0.522, Connect. = 0.777 for dens.mod. cycle 2 = 0.300, Contrast = 0.628, Connect. = 0.808 for dens.mod. cycle 3 = 0.300, Contrast = 0.648, Connect. = 0.813 for dens.mod. cycle 4 = 0.300, Contrast = 0.668, Connect. = 0.817 for dens.mod. cycle 5 = 0.300, Contrast = 0.681, Connect. = 0.819 for dens.mod. cycle 6 = 0.300, Contrast = 0.692, Connect. = 0.822 for dens.mod. cycle 7 = 0.300, Contrast = 0.700, Connect. = 0.824 for dens.mod. cycle 8 = 0.300, Contrast = 0.707, Connect. = 0.825 for dens.mod. cycle 9 = 0.300, Contrast = 0.711, Connect. = 0.826 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1158 peaks > 0.5 sigma used to seed fragment search Space for about 260 unique residues taking solvent into account 255 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 30.107 2.158 0.883 0.938 0.929 0.857 CB 1.483 B: 18 45.475 2.441 0.730 0.945 1.000 0.941 CA 1.807 C: 16 34.144 2.074 0.828 0.934 1.000 0.733 CB 1.622 15 residues pruned to eliminate duplicates D: 18 45.114 2.407 0.738 0.925 1.000 0.824 CA 1.836 18 residues pruned to eliminate duplicates E: 11 35.627 2.291 1.159 0.913 1.000 0.900 CB 1.612 F: 9 19.561 2.262 0.575 0.768 0.875 0.875 CA 1.749 G: 12 28.902 2.252 0.813 0.876 1.000 0.818 CB 1.552 11 residues pruned to eliminate duplicates H: 11 34.098 2.371 0.733 0.916 1.000 1.000 CB 1.853 12 residues pruned to eliminate duplicates I: 18 41.418 2.433 0.650 0.940 0.941 0.882 CA 1.847 18 residues pruned to eliminate duplicates J: 18 46.428 2.416 0.887 0.922 0.941 0.706 CB 1.846 18 residues pruned to eliminate duplicates K: 18 42.005 2.416 0.743 0.925 0.941 0.882 CA 1.804 18 residues pruned to eliminate duplicates L: 9 19.228 2.354 0.591 0.770 0.875 0.875 CB 1.634 9 residues pruned to eliminate duplicates M: 18 45.177 2.437 0.723 0.924 1.000 0.941 CA 1.832 18 residues pruned to eliminate duplicates N: 19 40.245 2.270 0.826 0.883 0.944 0.722 CB 1.751 11 residues pruned to eliminate duplicates O: 12 30.573 2.237 0.871 0.910 1.000 0.818 CB 1.562 12 residues pruned to eliminate duplicates P: 18 43.039 2.427 0.748 0.932 0.941 0.941 CA 1.825 18 residues pruned to eliminate duplicates Q: 21 44.426 2.329 0.882 0.946 1.000 0.850 CB 1.568 R: 24 41.517 2.325 0.638 0.941 0.957 0.739 CB 1.649 21 residues pruned to eliminate duplicates S: 8 19.385 2.222 0.627 0.759 0.857 0.714 CB 1.878 8 residues pruned to eliminate duplicates T: 15 31.570 2.145 0.609 0.918 1.000 0.929 CA 1.724 15 residues pruned to eliminate duplicates U: 19 38.181 2.337 0.576 0.927 1.000 1.000 CA 1.711 19 residues pruned to eliminate duplicates V: 12 32.605 2.417 0.723 0.898 1.000 0.727 CB 1.689 W: 27 45.760 2.306 0.757 0.943 0.923 0.731 CB 1.664 24 residues pruned to eliminate duplicates X: 8 33.062 2.549 0.822 0.837 1.000 0.714 CB 2.012 9 residues pruned to eliminate duplicates Y: 12 31.282 2.313 0.956 0.879 0.909 0.909 CA 1.663 12 residues pruned to eliminate duplicates Z: 27 54.250 2.290 1.017 0.962 1.000 0.654 CB 1.576 27 residues pruned to eliminate duplicates Z: 18 48.357 2.437 0.793 0.942 1.000 0.882 CB 1.862 18 residues pruned to eliminate duplicates Z: 18 51.842 2.452 1.047 0.937 0.941 0.882 CB 1.852 18 residues pruned to eliminate duplicates Z: 26 49.196 2.362 0.715 0.959 1.000 0.920 CB 1.664 26 residues pruned to eliminate duplicates Z: 12 29.532 2.357 0.611 0.903 1.000 0.909 CA 1.671 12 residues pruned to eliminate duplicates Z: 26 56.615 2.340 0.967 0.946 1.000 0.920 CB 1.701 27 residues pruned to eliminate duplicates Z: 27 45.329 2.244 0.950 0.935 0.923 0.538 CB 1.534 27 residues pruned to eliminate duplicates Z: 28 40.950 2.242 0.542 0.943 1.000 1.000 CB 1.579 28 residues pruned to eliminate duplicates Z: 27 47.625 2.255 0.923 0.915 0.962 0.731 CB 1.582 27 residues pruned to eliminate duplicates Z: 11 25.241 2.414 0.690 0.874 0.800 0.600 CB 1.779 11 residues pruned to eliminate duplicates Z: 81 59.518 2.330 0.775 0.562 0.938 0.488 CB 1.615 38 residues pruned to eliminate duplicates Z: 26 49.642 2.324 0.850 0.955 1.000 0.760 CB 1.587 26 residues pruned to eliminate duplicates Z: 19 36.207 2.266 0.747 0.894 0.944 0.667 CB 1.638 19 residues pruned to eliminate duplicates Z: 18 44.577 2.422 0.845 0.910 0.941 0.824 CB 1.823 18 residues pruned to eliminate duplicates Z: 26 51.750 2.352 0.897 0.952 1.000 0.800 CB 1.598 26 residues pruned to eliminate duplicates Z: 14 40.140 2.237 1.240 0.934 0.923 0.923 CB 1.679 16 residues pruned to eliminate duplicates Z: 15 30.272 2.051 0.658 0.867 1.000 0.786 CA 1.740 15 residues pruned to eliminate duplicates Z: 21 27.733 2.120 0.560 0.832 0.900 0.700 CB 1.564 36 residues pruned to eliminate duplicates Z: 15 23.039 2.335 0.734 0.702 0.929 0.857 CB 1.362 14 residues pruned to eliminate duplicates Z: 27 51.904 2.298 0.878 0.949 1.000 0.808 CB 1.628 27 residues pruned to eliminate duplicates Z: 7 18.305 2.281 0.311 0.860 1.000 1.000 CB 1.837 7 residues pruned to eliminate duplicates Z: 25 48.033 2.358 0.733 0.951 1.000 0.958 CB 1.653 25 residues pruned to eliminate duplicates Z: 7 10.665 2.200 0.054 0.845 0.833 0.833 CA 1.676 7 residues pruned to eliminate duplicates Z: 16 9.839 1.733 0.819 0.407 0.733 0.467 CA 1.211 Z: 27 52.389 2.323 1.017 0.948 0.962 0.769 CB 1.575 27 residues pruned to eliminate duplicates Z: 12 34.572 2.384 0.834 0.860 1.000 0.818 CA 1.753 12 residues pruned to eliminate duplicates Z: 27 53.673 2.280 0.949 0.935 1.000 0.808 CB 1.652 27 residues pruned to eliminate duplicates Z: 12 10.406 1.815 0.707 0.527 0.818 0.545 CA 1.206 15 residues pruned to eliminate duplicates Z: 18 48.040 2.408 0.936 0.929 0.941 0.824 CA 1.860 18 residues pruned to eliminate duplicates Z: 40 44.918 2.335 0.615 0.659 0.949 0.846 CB 1.734 37 residues pruned to eliminate duplicates Z: 8 29.602 2.484 0.870 0.847 1.000 0.857 CB 1.789 8 residues pruned to eliminate duplicates Z: 96 71.584 2.344 0.698 0.645 0.958 0.716 CB 1.683 86 residues pruned to eliminate duplicates Z: 11 27.627 2.262 0.650 0.910 1.000 0.800 CB 1.660 Z: 12 27.007 2.321 0.773 0.849 0.909 0.818 CA 1.614 12 residues pruned to eliminate duplicates Z: 13 29.499 2.221 0.645 0.919 1.000 0.917 CA 1.643 13 residues pruned to eliminate duplicates Z: 9 12.205 1.931 0.341 0.722 0.875 0.625 CA 1.558 9 residues pruned to eliminate duplicates Z: 27 46.490 2.291 0.738 0.944 1.000 0.846 CB 1.586 27 residues pruned to eliminate duplicates Z: 18 55.141 2.431 1.209 0.931 0.941 0.765 CA 1.849 18 residues pruned to eliminate duplicates Z: 27 43.658 2.309 0.553 0.956 1.000 0.923 CB 1.640 27 residues pruned to eliminate duplicates Z: 12 26.530 2.354 0.472 0.915 1.000 0.909 CB 1.631 12 residues pruned to eliminate duplicates Z: 9 16.211 2.263 0.791 0.698 0.750 0.625 CB 1.573 9 residues pruned to eliminate duplicates Z: 9 20.766 2.042 0.919 0.768 1.000 0.750 CA 1.477 9 residues pruned to eliminate duplicates Z: 8 8.642 1.789 0.349 0.757 0.857 0.429 CA 1.256 8 residues pruned to eliminate duplicates Z: 12 28.932 2.357 0.615 0.902 1.000 0.818 CB 1.634 12 residues pruned to eliminate duplicates Z: 13 15.087 1.679 0.486 0.851 1.000 0.750 CB 1.292 13 residues pruned to eliminate duplicates Z: 107 73.553 2.351 0.765 0.649 0.915 0.679 CB 1.638 107 residues pruned to eliminate duplicates Z: 46 50.092 2.374 0.650 0.629 0.956 0.711 CB 1.767 44 residues pruned to eliminate duplicates Z: 9 10.069 1.971 0.110 0.743 0.875 0.750 CB 1.496 9 residues pruned to eliminate duplicates Z: 11 28.068 2.394 0.646 0.916 1.000 0.700 CB 1.591 11 residues pruned to eliminate duplicates Z: 41 47.740 2.270 0.718 0.703 0.950 0.800 CB 1.693 41 residues pruned to eliminate duplicates Z: 11 12.869 1.797 0.648 0.584 1.000 0.800 CB 1.268 11 residues pruned to eliminate duplicates Z: 46 47.384 2.351 0.625 0.659 0.956 0.711 CB 1.668 46 residues pruned to eliminate duplicates Z: 33 39.614 2.407 0.644 0.589 0.969 0.781 CB 1.679 33 residues pruned to eliminate duplicates Z: 6 13.225 2.038 0.386 0.776 1.000 0.600 CB 1.640 6 residues pruned to eliminate duplicates Z: 26 43.498 2.308 0.582 0.946 1.000 0.880 CB 1.649 26 residues pruned to eliminate duplicates Z: 9 15.276 1.951 0.538 0.615 1.000 0.750 C 1.614 9 residues pruned to eliminate duplicates Z: 18 31.260 2.363 0.290 0.932 1.000 1.000 CA 1.737 18 residues pruned to eliminate duplicates Z: 15 33.320 2.066 0.929 0.889 1.000 0.857 CB 1.609 15 residues pruned to eliminate duplicates Z: 8 23.835 2.168 1.208 0.758 1.000 0.857 CA 1.496 13 residues pruned to eliminate duplicates Z: 15 35.001 2.153 0.780 0.917 1.000 0.857 CB 1.722 15 residues pruned to eliminate duplicates Z: 13 21.548 2.182 0.365 0.874 1.000 0.833 CB 1.520 13 residues pruned to eliminate duplicates Z: 15 23.826 2.090 0.490 0.915 1.000 0.786 CB 1.445 15 residues pruned to eliminate duplicates Z: 52 59.548 2.356 0.875 0.734 0.902 0.647 CB 1.696 52 residues pruned to eliminate duplicates Z: 112 78.593 2.355 0.786 0.634 0.928 0.649 CB 1.685 112 residues pruned to eliminate duplicates Z: 10 36.948 2.477 0.877 0.918 1.000 0.667 CB 1.868 10 residues pruned to eliminate duplicates Z: 39 47.316 2.272 0.747 0.681 0.947 0.711 CB 1.729 39 residues pruned to eliminate duplicates Z: 74 57.892 2.328 0.713 0.610 0.932 0.630 CB 1.644 74 residues pruned to eliminate duplicates Z: 38 54.650 2.344 0.911 0.639 1.000 0.595 CB 1.761 40 residues pruned to eliminate duplicates Z: 11 13.937 1.737 0.585 0.896 1.000 0.400 CB 1.147 Z: 29 43.097 2.246 0.880 0.635 1.000 0.607 CB 1.699 29 residues pruned to eliminate duplicates Z: 12 25.049 2.147 0.674 0.880 1.000 0.727 CB 1.523 12 residues pruned to eliminate duplicates Z: 12 24.552 2.417 0.833 0.470 1.000 0.455 CB 1.722 12 residues pruned to eliminate duplicates Z: 33 20.822 2.050 0.737 0.536 0.906 0.688 CB 1.101 8 residues pruned to eliminate duplicates Z: 15 38.793 2.127 1.147 0.900 1.000 0.643 CB 1.622 14 residues pruned to eliminate duplicates Z: 10 11.742 1.713 0.559 0.900 0.889 0.667 CB 1.178 10 residues pruned to eliminate duplicates Z: 10 18.677 2.019 1.083 0.748 0.889 0.778 CB 1.335 10 residues pruned to eliminate duplicates Z: 44 45.630 2.306 0.599 0.676 0.977 0.698 CB 1.643 44 residues pruned to eliminate duplicates Z: 31 59.537 2.433 1.009 0.741 0.967 0.700 CB 1.853 31 residues pruned to eliminate duplicates Z: 17 9.025 1.991 0.631 0.465 0.812 0.500 CB 0.886 17 residues pruned to eliminate duplicates Z: 27 52.217 2.322 0.880 0.956 1.000 0.654 CB 1.611 27 residues pruned to eliminate duplicates Z: 7 5.843 1.675 0.475 0.542 0.833 0.500 CB 1.112 7 residues pruned to eliminate duplicates Z: 7 10.467 1.588 0.514 0.867 1.000 0.833 CA 1.300 7 residues pruned to eliminate duplicates Z: 11 9.437 1.858 0.379 0.559 0.900 0.700 CB 1.221 10 residues pruned to eliminate duplicates Z: 9 9.731 1.886 0.269 0.741 0.875 0.625 CA 1.324 9 residues pruned to eliminate duplicates Z: 58 57.837 2.346 0.839 0.664 0.947 0.614 CB 1.610 58 residues pruned to eliminate duplicates Z: 47 51.643 2.338 0.780 0.636 0.935 0.717 CB 1.724 47 residues pruned to eliminate duplicates Z: 14 17.594 2.256 0.637 0.424 0.923 0.615 CB 1.549 14 residues pruned to eliminate duplicates Z: 11 17.779 2.100 0.652 0.460 1.000 0.500 CB 1.689 11 residues pruned to eliminate duplicates Z: 15 33.908 2.120 0.927 0.898 0.929 0.500 CB 1.709 15 residues pruned to eliminate duplicates Z: 37 52.309 2.361 0.863 0.679 0.972 0.694 CB 1.730 37 residues pruned to eliminate duplicates Z: 10 7.904 1.924 0.470 0.511 0.889 0.556 CB 1.036 10 residues pruned to eliminate duplicates Z: 19 12.547 2.019 0.708 0.465 0.889 0.611 CB 1.000 19 residues pruned to eliminate duplicates Z: 7 2.175 1.828 0.016 0.281 1.000 0.333 CB 0.612 7 residues pruned to eliminate duplicates Z: 14 9.219 2.131 0.745 0.478 0.769 0.538 CB 0.914 14 residues pruned to eliminate duplicates Z: 51 69.194 2.424 0.885 0.741 0.960 0.860 CB 1.797 51 residues pruned to eliminate duplicates Z: 21 30.118 2.087 0.831 0.854 0.800 0.700 CB 1.627 21 residues pruned to eliminate duplicates Z: 26 13.549 1.986 0.696 0.355 0.880 0.480 CB 1.070 26 residues pruned to eliminate duplicates Z: 11 14.197 1.744 0.593 0.913 1.000 0.700 CB 1.144 11 residues pruned to eliminate duplicates Z: 15 32.242 2.341 0.851 0.734 0.929 0.714 CB 1.736 15 residues pruned to eliminate duplicates Z: 13 27.286 2.123 0.678 0.905 1.000 0.917 CB 1.573 13 residues pruned to eliminate duplicates Z: 107 74.246 2.360 0.737 0.643 0.934 0.717 CB 1.649 106 residues pruned to eliminate duplicates Z: 31 40.050 2.203 0.775 0.603 0.967 0.667 CB 1.754 31 residues pruned to eliminate duplicates Z: 115 70.826 2.313 0.813 0.557 0.921 0.588 CB 1.624 115 residues pruned to eliminate duplicates Z: 10 18.514 1.938 0.747 0.757 1.000 0.889 CA 1.451 11 residues pruned to eliminate duplicates Z: 18 55.105 2.397 1.114 0.939 1.000 0.529 CA 1.833 18 residues pruned to eliminate duplicates Z: 11 14.665 1.699 0.687 0.877 1.000 0.600 CB 1.175 11 residues pruned to eliminate duplicates Z: 27 34.314 2.229 0.393 0.897 0.962 0.885 CB 1.613 27 residues pruned to eliminate duplicates Z: 20 11.279 2.113 0.424 0.393 0.789 0.632 CB 1.219 20 residues pruned to eliminate duplicates Z: 9 13.460 1.874 0.213 0.800 1.000 0.625 CA 1.611 9 residues pruned to eliminate duplicates Z: 7 4.429 1.777 0.615 0.407 0.833 0.667 CB 0.834 7 residues pruned to eliminate duplicates Z: 12 9.758 1.669 0.147 0.910 1.000 0.818 CB 1.090 11 residues pruned to eliminate duplicates Z: 8 17.379 2.264 0.699 0.551 1.000 0.857 CB 1.626 9 residues pruned to eliminate duplicates Z: 26 12.658 2.020 0.663 0.432 0.800 0.520 CB 1.010 26 residues pruned to eliminate duplicates Z: 10 8.234 1.802 0.661 0.612 0.889 0.667 CB 0.927 10 residues pruned to eliminate duplicates Z: 15 41.627 2.130 1.187 0.909 1.000 0.714 CB 1.695 15 residues pruned to eliminate duplicates Z: 17 39.348 2.175 0.934 0.868 1.000 0.625 CB 1.710 17 residues pruned to eliminate duplicates Z: 46 45.138 2.245 0.868 0.585 0.956 0.622 CB 1.547 46 residues pruned to eliminate duplicates Z: 42 48.599 2.293 0.853 0.673 0.951 0.610 CB 1.602 36 residues pruned to eliminate duplicates Z: 6 6.234 1.766 -0.061 0.760 1.000 0.600 CB 1.334 Z: 17 22.297 2.200 0.898 0.481 0.875 0.438 CB 1.556 17 residues pruned to eliminate duplicates Z: 20 9.649 2.013 0.740 0.423 0.789 0.579 CB 0.868 20 residues pruned to eliminate duplicates Z: 41 41.560 2.199 0.863 0.675 0.900 0.525 CB 1.517 41 residues pruned to eliminate duplicates Z: 12 11.884 1.719 0.425 0.905 0.909 0.636 CB 1.145 12 residues pruned to eliminate duplicates Z: 9 9.681 2.102 0.420 0.370 1.000 0.625 CB 1.319 9 residues pruned to eliminate duplicates Z: 12 8.648 1.908 0.802 0.560 0.818 0.636 CB 0.874 12 residues pruned to eliminate duplicates Z: 34 19.521 2.048 0.673 0.501 0.909 0.636 CB 1.090 34 residues pruned to eliminate duplicates Z: 44 47.449 2.369 0.723 0.637 0.930 0.744 CB 1.676 44 residues pruned to eliminate duplicates Z: 35 50.943 2.319 0.949 0.772 0.971 0.676 CB 1.565 35 residues pruned to eliminate duplicates Z: 29 32.138 2.246 0.522 0.543 1.000 0.643 CB 1.703 29 residues pruned to eliminate duplicates Z: 10 12.174 1.700 0.434 0.905 1.000 0.667 CA 1.185 10 residues pruned to eliminate duplicates Z: 20 24.897 2.331 0.468 0.505 0.947 0.632 CB 1.754 20 residues pruned to eliminate duplicates Z: 8 10.037 1.644 0.685 0.778 0.857 0.857 CB 1.250 8 residues pruned to eliminate duplicates Z: 41 40.657 2.313 0.829 0.545 0.900 0.675 CB 1.617 41 residues pruned to eliminate duplicates Z: 57 47.038 2.269 0.690 0.614 0.929 0.661 CB 1.584 57 residues pruned to eliminate duplicates Z: 6 7.265 1.626 0.852 0.595 0.800 0.800 CA 1.231 6 residues pruned to eliminate duplicates Z: 15 31.139 2.146 1.008 0.921 0.929 0.643 CB 1.464 15 residues pruned to eliminate duplicates Z: 27 15.413 1.931 0.887 0.441 0.885 0.538 CB 0.997 27 residues pruned to eliminate duplicates Z: 15 37.739 2.142 1.033 0.901 1.000 0.714 CB 1.653 15 residues pruned to eliminate duplicates Z: 11 28.514 2.214 0.867 0.928 1.000 0.800 CB 1.528 11 residues pruned to eliminate duplicates Z: 7 7.985 1.693 0.659 0.597 0.833 0.500 N 1.270 7 residues pruned to eliminate duplicates Z: 15 7.281 1.823 0.104 0.440 0.929 0.429 CB 1.109 15 residues pruned to eliminate duplicates Z: 8 16.708 1.926 0.511 0.852 1.000 0.714 CA 1.605 8 residues pruned to eliminate duplicates Z: 45 50.453 2.282 0.927 0.663 0.977 0.659 CB 1.522 45 residues pruned to eliminate duplicates Z: 8 6.450 1.548 0.221 0.789 0.857 0.857 CB 1.168 8 residues pruned to eliminate duplicates Z: 17 44.958 2.458 1.055 0.923 0.875 0.500 CB 1.787 17 residues pruned to eliminate duplicates Z: 14 30.896 2.157 0.829 0.852 1.000 0.385 CB 1.606 14 residues pruned to eliminate duplicates Z: 25 25.734 2.142 0.634 0.477 1.000 0.708 CB 1.536 25 residues pruned to eliminate duplicates Z: 12 11.896 1.687 0.476 0.866 1.000 0.727 CB 1.055 12 residues pruned to eliminate duplicates Z: 41 52.203 2.412 0.790 0.584 0.975 0.775 CB 1.809 41 residues pruned to eliminate duplicates Z: 6 9.017 2.016 0.441 0.868 1.000 0.400 CB 1.015 6 residues pruned to eliminate duplicates Z: 17 19.166 2.212 0.771 0.567 0.875 0.750 CB 1.310 17 residues pruned to eliminate duplicates Z: 27 44.347 2.358 0.802 0.690 1.000 0.731 CB 1.721 27 residues pruned to eliminate duplicates Z: 31 44.191 2.223 0.838 0.695 0.967 0.767 CB 1.710 31 residues pruned to eliminate duplicates Z: 38 53.247 2.339 0.917 0.667 0.973 0.649 CB 1.719 38 residues pruned to eliminate duplicates Z: 14 34.692 2.402 0.814 0.708 1.000 0.923 CA 1.827 14 residues pruned to eliminate duplicates Z: 28 20.200 2.120 0.624 0.426 0.889 0.519 CB 1.371 28 residues pruned to eliminate duplicates Z: 27 39.109 2.234 0.914 0.912 0.923 0.462 CB 1.377 27 residues pruned to eliminate duplicates Z: 8 7.053 1.934 0.040 0.575 1.000 0.714 CB 1.233 8 residues pruned to eliminate duplicates Z: 6 4.677 1.907 0.304 0.540 0.800 0.600 CB 1.011 6 residues pruned to eliminate duplicates Z: 6 2.808 1.679 0.035 0.489 0.600 0.400 O 1.219 Z: 32 41.589 2.276 0.697 0.640 0.968 0.677 CB 1.752 32 residues pruned to eliminate duplicates Z: 8 3.402 1.371 0.410 0.456 0.714 0.286 CB 0.974 Z: 36 42.048 2.271 0.743 0.599 0.943 0.857 CB 1.733 36 residues pruned to eliminate duplicates Z: 63 53.676 2.322 0.585 0.630 0.952 0.758 CB 1.721 63 residues pruned to eliminate duplicates Z: 9 14.072 2.131 0.701 0.449 1.000 0.625 CA 1.446 9 residues pruned to eliminate duplicates Z: 12 24.491 1.884 0.852 0.849 1.000 0.909 CA 1.569 12 residues pruned to eliminate duplicates Z: 9 11.653 1.680 0.466 0.846 1.000 0.750 CB 1.243 9 residues pruned to eliminate duplicates Z: 22 58.382 2.508 1.101 0.718 1.000 0.571 CB 1.984 22 residues pruned to eliminate duplicates Z: 8 4.788 1.678 0.260 0.851 0.857 0.714 CB 0.739 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 12.859 1.815 0.451 0.903 1.000 0.700 CB 1.100 11 residues pruned to eliminate duplicates Z: 13 8.486 1.754 0.458 0.658 0.917 0.417 CB 0.902 13 residues pruned to eliminate duplicates Z: 12 11.282 1.796 0.676 0.695 0.909 0.364 CB 1.040 12 residues pruned to eliminate duplicates Z: 11 12.394 1.823 0.523 0.763 1.000 0.500 CB 1.118 11 residues pruned to eliminate duplicates Z: 13 10.492 1.743 0.409 0.711 0.917 0.500 CB 1.111 13 residues pruned to eliminate duplicates Z: 10 12.834 1.727 0.473 0.896 1.000 0.667 CB 1.205 10 residues pruned to eliminate duplicates Z: 12 12.277 1.741 0.574 0.780 1.000 0.364 CB 1.055 12 residues pruned to eliminate duplicates Z: 12 11.431 1.548 0.817 0.810 1.000 0.545 CB 0.935 12 residues pruned to eliminate duplicates Z: 8 7.310 1.964 0.500 0.691 0.857 0.714 CB 0.919 8 residues pruned to eliminate duplicates Z: 25 12.003 2.048 0.661 0.436 0.792 0.583 CB 0.972 25 residues pruned to eliminate duplicates Z: 8 6.567 1.747 0.192 0.868 1.000 0.429 CB 0.871 5 residues pruned to eliminate duplicates Z: 11 24.407 2.327 0.696 0.684 0.900 0.800 CA 1.836 11 residues pruned to eliminate duplicates Z: 45 40.224 2.263 0.604 0.611 0.955 0.750 CB 1.575 45 residues pruned to eliminate duplicates Z: 38 47.816 2.367 0.628 0.631 1.000 0.730 CB 1.803 38 residues pruned to eliminate duplicates Z: 38 49.345 2.344 0.676 0.659 1.000 0.703 CB 1.782 38 residues pruned to eliminate duplicates Z: 40 48.786 2.304 0.738 0.656 0.949 0.692 CB 1.778 40 residues pruned to eliminate duplicates Z: 13 33.945 2.409 0.975 0.669 1.000 0.667 CB 1.762 13 residues pruned to eliminate duplicates Z: 72 55.176 2.248 0.675 0.694 0.944 0.732 CB 1.543 72 residues pruned to eliminate duplicates Z: 52 42.244 2.186 0.683 0.615 0.941 0.647 CB 1.532 64 residues pruned to eliminate duplicates Z: 42 44.369 2.322 0.655 0.612 0.976 0.659 CB 1.662 42 residues pruned to eliminate duplicates Z: 44 46.198 2.295 0.734 0.646 0.977 0.721 CB 1.582 44 residues pruned to eliminate duplicates Z: 39 52.101 2.360 0.772 0.639 0.974 0.605 CB 1.822 45 residues pruned to eliminate duplicates Z: 19 36.392 2.291 0.546 0.917 1.000 0.833 CA 1.709 19 residues pruned to eliminate duplicates Z: 43 49.267 2.323 0.837 0.629 0.976 0.714 CB 1.616 43 residues pruned to eliminate duplicates Z: 38 50.344 2.397 0.844 0.643 0.946 0.676 CB 1.733 38 residues pruned to eliminate duplicates Z: 28 37.928 2.314 0.625 0.633 0.963 0.815 CB 1.779 28 residues pruned to eliminate duplicates Z: 37 44.256 2.350 0.776 0.638 0.917 0.611 CB 1.695 37 residues pruned to eliminate duplicates Z: 32 42.211 2.264 0.844 0.618 0.935 0.742 CB 1.736 32 residues pruned to eliminate duplicates Z: 37 49.079 2.335 0.859 0.639 0.944 0.639 CB 1.752 37 residues pruned to eliminate duplicates Z: 38 50.162 2.323 0.801 0.649 0.973 0.649 CB 1.763 38 residues pruned to eliminate duplicates Z: 29 45.506 2.290 0.824 0.664 1.000 0.679 CA 1.770 29 residues pruned to eliminate duplicates Z: 39 56.336 2.352 0.933 0.648 0.974 0.763 CB 1.799 39 residues pruned to eliminate duplicates Z: 35 50.042 2.386 0.801 0.657 1.000 0.559 CB 1.727 35 residues pruned to eliminate duplicates Z: 76 36.991 2.112 0.741 0.531 0.893 0.533 CB 1.260 80 residues pruned to eliminate duplicates Z: 18 45.440 2.415 0.919 0.933 0.941 0.824 CB 1.763 18 residues pruned to eliminate duplicates Z: 35 57.244 2.419 0.950 0.671 0.971 0.794 CB 1.832 67 residues pruned to eliminate duplicates Z: 20 45.847 2.281 0.911 0.839 1.000 0.737 CB 1.802 20 residues pruned to eliminate duplicates Z: 42 50.753 2.292 0.799 0.681 1.000 0.707 CB 1.628 42 residues pruned to eliminate duplicates Z: 38 53.432 2.351 0.839 0.663 0.946 0.784 CB 1.846 38 residues pruned to eliminate duplicates Z: 43 40.418 2.274 0.683 0.586 0.905 0.667 CB 1.660 43 residues pruned to eliminate duplicates Z: 38 48.818 2.367 0.808 0.623 0.946 0.757 CB 1.764 38 residues pruned to eliminate duplicates Z: 53 46.647 2.198 0.768 0.691 0.942 0.673 CB 1.484 38 residues pruned to eliminate duplicates Z: 7 5.873 1.930 0.328 0.347 0.833 0.500 CB 1.326 7 residues pruned to eliminate duplicates Z: 38 51.555 2.342 0.930 0.636 0.946 0.676 CB 1.746 38 residues pruned to eliminate duplicates Z: 13 10.019 1.870 0.527 0.347 0.917 0.750 CB 1.305 13 residues pruned to eliminate duplicates Z: 41 37.990 2.154 0.810 0.566 0.925 0.600 CB 1.562 41 residues pruned to eliminate duplicates Z: 53 48.248 2.330 0.822 0.587 0.942 0.788 CB 1.540 53 residues pruned to eliminate duplicates Z: 106 79.381 2.371 0.802 0.647 0.943 0.638 CB 1.677 106 residues pruned to eliminate duplicates Z: 15 9.363 2.025 0.384 0.394 0.857 0.714 CB 1.165 15 residues pruned to eliminate duplicates Z: 24 9.481 1.851 0.461 0.356 0.783 0.391 CB 1.091 24 residues pruned to eliminate duplicates Z: 113 76.891 2.364 0.700 0.626 0.946 0.679 CB 1.697 113 residues pruned to eliminate duplicates Z: 151 87.335 2.362 0.671 0.642 0.933 0.667 CB 1.695 151 residues pruned to eliminate duplicates Z: 110 79.936 2.383 0.709 0.645 0.945 0.706 CB 1.737 110 residues pruned to eliminate duplicates Z: 119 74.782 2.316 0.738 0.612 0.932 0.686 CB 1.649 119 residues pruned to eliminate duplicates Z: 66 60.364 2.348 0.753 0.647 0.938 0.646 CB 1.690 66 residues pruned to eliminate duplicates Z: 106 77.768 2.365 0.767 0.645 0.943 0.714 CB 1.681 106 residues pruned to eliminate duplicates Z: 67 58.246 2.360 0.786 0.641 0.894 0.667 CB 1.668 67 residues pruned to eliminate duplicates Z: 69 53.097 2.330 0.622 0.629 0.926 0.721 CB 1.630 69 residues pruned to eliminate duplicates Z: 49 42.165 2.250 0.618 0.647 0.938 0.750 CB 1.555 49 residues pruned to eliminate duplicates Z: 106 73.823 2.353 0.756 0.634 0.933 0.667 CB 1.648 106 residues pruned to eliminate duplicates Z: 41 38.189 2.237 0.626 0.660 0.925 0.775 CB 1.547 41 residues pruned to eliminate duplicates Z: 63 51.095 2.308 0.631 0.641 0.903 0.661 CB 1.672 63 residues pruned to eliminate duplicates Z: 142 83.766 2.334 0.685 0.633 0.936 0.695 CB 1.692 142 residues pruned to eliminate duplicates Z: 99 83.021 2.384 0.771 0.680 0.949 0.735 CB 1.774 99 residues pruned to eliminate duplicates Z: 84 64.151 2.321 0.790 0.644 0.940 0.735 CB 1.577 84 residues pruned to eliminate duplicates Z: 72 58.134 2.316 0.720 0.606 0.972 0.662 CB 1.611 72 residues pruned to eliminate duplicates Z: 110 73.455 2.350 0.665 0.632 0.936 0.697 CB 1.698 110 residues pruned to eliminate duplicates Z: 156 87.644 2.353 0.726 0.632 0.935 0.684 CB 1.637 156 residues pruned to eliminate duplicates Z: 30 53.914 2.348 0.884 0.839 0.966 0.724 CB 1.751 30 residues pruned to eliminate duplicates Z: 74 57.081 2.326 0.779 0.586 0.918 0.603 CB 1.620 74 residues pruned to eliminate duplicates Z: 120 77.583 2.350 0.782 0.621 0.924 0.647 CB 1.639 120 residues pruned to eliminate duplicates Z: 98 84.015 2.402 0.815 0.678 0.948 0.670 CB 1.751 98 residues pruned to eliminate duplicates Z: 98 70.576 2.322 0.795 0.615 0.938 0.670 CB 1.643 98 residues pruned to eliminate duplicates Z: 119 73.387 2.326 0.746 0.618 0.907 0.695 CB 1.640 119 residues pruned to eliminate duplicates Z: 59 64.701 2.368 0.849 0.683 0.966 0.638 CB 1.699 59 residues pruned to eliminate duplicates Z: 33 47.976 2.253 0.812 0.747 1.000 0.656 CB 1.665 33 residues pruned to eliminate duplicates Z: 141 87.693 2.329 0.798 0.622 0.943 0.729 CB 1.672 141 residues pruned to eliminate duplicates Z: 110 77.524 2.355 0.755 0.643 0.936 0.697 CB 1.680 110 residues pruned to eliminate duplicates Z: 106 76.228 2.342 0.796 0.634 0.933 0.686 CB 1.670 106 residues pruned to eliminate duplicates Z: 67 56.016 2.355 0.708 0.623 0.909 0.712 CB 1.680 67 residues pruned to eliminate duplicates Z: 76 56.121 2.341 0.745 0.583 0.893 0.693 CB 1.639 76 residues pruned to eliminate duplicates Z: 83 62.732 2.309 0.738 0.627 0.915 0.671 CB 1.675 83 residues pruned to eliminate duplicates Z: 68 57.889 2.354 0.802 0.629 0.881 0.687 CB 1.677 68 residues pruned to eliminate duplicates Z: 41 43.241 2.282 0.706 0.685 0.925 0.700 CB 1.601 41 residues pruned to eliminate duplicates Z: 67 55.005 2.341 0.723 0.620 0.894 0.621 CB 1.677 67 residues pruned to eliminate duplicates Z: 54 48.158 2.291 0.745 0.613 0.906 0.660 CB 1.642 54 residues pruned to eliminate duplicates Z: 149 91.929 2.380 0.787 0.626 0.946 0.635 CB 1.669 149 residues pruned to eliminate duplicates Z: 53 63.723 2.423 0.794 0.720 0.923 0.712 CB 1.804 53 residues pruned to eliminate duplicates Z: 34 37.637 2.476 0.755 0.489 0.879 0.485 CB 1.733 34 residues pruned to eliminate duplicates Z: 105 68.497 2.326 0.707 0.618 0.933 0.596 CB 1.623 105 residues pruned to eliminate duplicates Z: 111 80.233 2.366 0.773 0.643 0.936 0.700 CB 1.703 111 residues pruned to eliminate duplicates Z: 116 74.522 2.349 0.723 0.612 0.922 0.696 CB 1.675 116 residues pruned to eliminate duplicates Z: 25 29.092 2.425 0.631 0.541 0.833 0.583 CB 1.730 25 residues pruned to eliminate duplicates Z: 110 78.704 2.386 0.725 0.638 0.936 0.688 CB 1.720 110 residues pruned to eliminate duplicates Z: 69 63.835 2.438 0.769 0.602 0.912 0.721 CB 1.786 69 residues pruned to eliminate duplicates Z: 39 56.299 2.359 0.849 0.731 0.974 0.632 CB 1.746 39 residues pruned to eliminate duplicates Z: 53 62.112 2.294 0.955 0.696 0.962 0.577 CB 1.669 53 residues pruned to eliminate duplicates Z: 104 80.277 2.365 0.774 0.663 0.951 0.641 CB 1.705 104 residues pruned to eliminate duplicates Z: 96 85.257 2.418 0.809 0.681 0.968 0.684 CB 1.749 96 residues pruned to eliminate duplicates Z: 111 78.565 2.374 0.777 0.638 0.927 0.700 CB 1.683 111 residues pruned to eliminate duplicates Z: 69 65.113 2.398 0.748 0.612 0.941 0.706 CB 1.799 69 residues pruned to eliminate duplicates Z: 118 76.686 2.344 0.795 0.615 0.932 0.590 CB 1.623 118 residues pruned to eliminate duplicates Z: 15 28.857 2.343 0.782 0.705 0.929 0.643 CB 1.651 15 residues pruned to eliminate duplicates Z: 106 69.124 2.338 0.757 0.595 0.924 0.610 CB 1.624 106 residues pruned to eliminate duplicates Z: 59 64.922 2.376 0.893 0.689 0.931 0.655 CB 1.712 59 residues pruned to eliminate duplicates Z: 113 72.841 2.347 0.725 0.611 0.920 0.607 CB 1.663 113 residues pruned to eliminate duplicates Z: 73 60.428 2.301 0.905 0.603 0.917 0.569 CB 1.606 73 residues pruned to eliminate duplicates Z: 110 75.616 2.347 0.754 0.630 0.945 0.587 CB 1.648 110 residues pruned to eliminate duplicates Z: 66 65.363 2.368 0.849 0.658 0.969 0.600 CB 1.650 66 residues pruned to eliminate duplicates Z: 68 59.145 2.344 0.837 0.609 0.925 0.657 CB 1.634 68 residues pruned to eliminate duplicates Z: 67 59.377 2.356 0.779 0.635 0.924 0.561 CB 1.662 67 residues pruned to eliminate duplicates Z: 117 74.823 2.324 0.812 0.601 0.931 0.621 CB 1.610 117 residues pruned to eliminate duplicates Z: 156 92.994 2.352 0.816 0.632 0.955 0.619 CB 1.618 156 residues pruned to eliminate duplicates Z: 64 62.439 2.370 0.836 0.612 0.937 0.635 CB 1.736 64 residues pruned to eliminate duplicates Z: 103 87.273 2.382 0.877 0.654 0.961 0.686 CB 1.744 103 residues pruned to eliminate duplicates Z: 47 57.484 2.371 0.761 0.646 1.000 0.739 CB 1.772 47 residues pruned to eliminate duplicates Z: 105 64.165 2.248 0.760 0.582 0.933 0.635 CB 1.576 105 residues pruned to eliminate duplicates Z: 46 53.840 2.375 0.659 0.655 1.000 0.733 CB 1.763 46 residues pruned to eliminate duplicates Z: 47 52.883 2.373 0.655 0.649 0.978 0.804 CB 1.766 47 residues pruned to eliminate duplicates Z: 47 50.690 2.354 0.634 0.640 0.957 0.696 CB 1.781 47 residues pruned to eliminate duplicates Z: 46 51.994 2.396 0.610 0.648 0.978 0.822 CB 1.791 46 residues pruned to eliminate duplicates Z: 47 52.337 2.334 0.733 0.637 0.957 0.739 CB 1.755 47 residues pruned to eliminate duplicates Z: 46 54.172 2.368 0.727 0.671 0.978 0.822 CB 1.725 46 residues pruned to eliminate duplicates Z: 46 49.072 2.366 0.702 0.633 0.956 0.733 CB 1.678 46 residues pruned to eliminate duplicates Z: 46 52.017 2.360 0.672 0.669 0.978 0.822 CB 1.720 46 residues pruned to eliminate duplicates Z: 46 51.450 2.357 0.692 0.659 0.956 0.778 CB 1.736 46 residues pruned to eliminate duplicates Z: 46 52.308 2.361 0.638 0.657 1.000 0.756 CB 1.742 46 residues pruned to eliminate duplicates Z: 49 51.336 2.335 0.672 0.636 0.958 0.583 CB 1.742 49 residues pruned to eliminate duplicates Z: 46 54.602 2.344 0.843 0.671 0.978 0.756 CB 1.645 46 residues pruned to eliminate duplicates Z: 26 32.056 2.286 0.715 0.579 0.880 0.680 CB 1.723 26 residues pruned to eliminate duplicates Z: 99 78.066 2.364 0.773 0.660 0.959 0.561 CB 1.691 99 residues pruned to eliminate duplicates Z: 47 55.541 2.360 0.808 0.619 0.978 0.696 CB 1.753 47 residues pruned to eliminate duplicates Z: 49 53.068 2.310 0.760 0.642 0.958 0.688 CB 1.722 49 residues pruned to eliminate duplicates Z: 18 35.060 2.261 0.968 0.898 0.824 0.529 CB 1.659 18 residues pruned to eliminate duplicates Z: 46 57.763 2.379 0.758 0.663 1.000 0.756 CB 1.770 47 residues pruned to eliminate duplicates Z: 11 34.884 2.285 1.112 0.905 1.000 0.700 CB 1.627 11 residues pruned to eliminate duplicates Z: 47 54.836 2.358 0.799 0.655 0.978 0.696 CB 1.687 47 residues pruned to eliminate duplicates Z: 49 53.774 2.315 0.762 0.631 0.979 0.750 CB 1.718 49 residues pruned to eliminate duplicates Z: 46 56.899 2.388 0.791 0.653 1.000 0.778 CB 1.720 46 residues pruned to eliminate duplicates Z: 49 53.044 2.334 0.785 0.637 0.938 0.729 CB 1.725 49 residues pruned to eliminate duplicates Z: 104 83.295 2.372 0.895 0.659 0.932 0.660 CB 1.690 104 residues pruned to eliminate duplicates Z: 47 56.989 2.362 0.801 0.656 1.000 0.804 CB 1.709 47 residues pruned to eliminate duplicates Z: 118 82.008 2.347 0.859 0.633 0.949 0.641 CB 1.616 118 residues pruned to eliminate duplicates Z: 47 53.781 2.329 0.761 0.682 1.000 0.761 CB 1.636 47 residues pruned to eliminate duplicates Z: 46 49.920 2.361 0.636 0.664 0.978 0.822 CB 1.692 45 residues pruned to eliminate duplicates Z: 14 30.615 2.314 0.495 0.862 1.000 1.000 CB 1.802 14 residues pruned to eliminate duplicates Z: 103 83.481 2.381 0.871 0.648 0.931 0.657 CB 1.735 103 residues pruned to eliminate duplicates Z: 110 79.464 2.389 0.760 0.638 0.945 0.661 CB 1.683 110 residues pruned to eliminate duplicates Z: 49 52.001 2.312 0.763 0.631 0.958 0.729 CB 1.699 49 residues pruned to eliminate duplicates Z: 47 56.676 2.352 0.781 0.672 1.000 0.804 CB 1.702 47 residues pruned to eliminate duplicates Z: 46 56.677 2.367 0.802 0.664 0.978 0.667 CB 1.740 46 residues pruned to eliminate duplicates Z: 15 35.200 2.134 1.006 0.888 0.929 0.643 CB 1.705 15 residues pruned to eliminate duplicates Z: 98 77.473 2.348 0.846 0.606 0.979 0.588 CB 1.676 98 residues pruned to eliminate duplicates Z: 113 81.199 2.357 0.846 0.636 0.964 0.536 CB 1.610 113 residues pruned to eliminate duplicates Z: 15 35.616 2.120 1.269 0.893 0.857 0.571 CB 1.657 15 residues pruned to eliminate duplicates Z: 53 47.379 2.266 0.898 0.546 0.923 0.577 CB 1.582 53 residues pruned to eliminate duplicates Z: 15 35.974 2.123 1.025 0.887 1.000 0.500 CB 1.613 15 residues pruned to eliminate duplicates 172 residues left after pruning, divided into chains as follows: A: 6 B: 166 CC for partial structure against native data = 36.72 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.469, Connect. = 0.761 for dens.mod. cycle 1 = 0.300, Contrast = 0.536, Connect. = 0.784 for dens.mod. cycle 2 = 0.300, Contrast = 0.642, Connect. = 0.814 for dens.mod. cycle 3 = 0.300, Contrast = 0.658, Connect. = 0.817 for dens.mod. cycle 4 = 0.300, Contrast = 0.675, Connect. = 0.819 for dens.mod. cycle 5 = 0.300, Contrast = 0.686, Connect. = 0.821 for dens.mod. cycle 6 = 0.300, Contrast = 0.696, Connect. = 0.823 for dens.mod. cycle 7 = 0.300, Contrast = 0.702, Connect. = 0.824 for dens.mod. cycle 8 = 0.300, Contrast = 0.707, Connect. = 0.825 for dens.mod. cycle 9 = 0.300, Contrast = 0.711, Connect. = 0.826 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1193 peaks > 0.5 sigma used to seed fragment search Space for about 260 unique residues taking solvent into account 258 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 34.175 2.129 0.809 0.895 1.000 0.857 CB 1.700 B: 18 45.491 2.417 0.860 0.914 0.941 0.706 CA 1.845 C: 15 32.522 2.158 0.642 0.934 1.000 0.857 CA 1.711 15 residues pruned to eliminate duplicates D: 18 48.228 2.435 0.925 0.926 0.941 0.765 CA 1.859 18 residues pruned to eliminate duplicates E: 17 45.397 2.491 0.727 0.935 0.938 0.938 CA 1.960 17 residues pruned to eliminate duplicates F: 12 30.386 2.286 0.844 0.861 0.909 0.818 CB 1.757 G: 16 33.070 2.197 0.617 0.861 1.000 0.667 CA 1.766 17 residues pruned to eliminate duplicates H: 15 23.568 2.084 0.686 0.807 0.929 0.786 CB 1.477 11 residues pruned to eliminate duplicates I: 18 42.495 2.415 0.755 0.922 1.000 0.824 CA 1.711 18 residues pruned to eliminate duplicates J: 11 28.312 2.287 0.698 0.894 1.000 0.800 CB 1.654 11 residues pruned to eliminate duplicates K: 15 35.974 2.154 0.780 0.904 1.000 0.929 CA 1.786 15 residues pruned to eliminate duplicates L: 10 39.505 2.514 0.943 0.912 1.000 0.889 CB 1.910 15 residues pruned to eliminate duplicates M: 18 45.657 2.377 0.929 0.890 1.000 0.882 CA 1.738 18 residues pruned to eliminate duplicates N: 16 29.081 2.089 0.573 0.903 1.000 0.867 CB 1.628 16 residues pruned to eliminate duplicates O: 27 47.137 2.308 0.692 0.946 1.000 0.808 CB 1.638 P: 28 41.828 2.230 0.659 0.932 0.926 0.815 CB 1.642 27 residues pruned to eliminate duplicates Q: 18 31.178 2.360 0.393 0.929 0.941 0.941 CA 1.710 18 residues pruned to eliminate duplicates R: 12 28.459 2.378 0.564 0.901 1.000 0.909 CB 1.647 S: 15 31.037 2.161 0.561 0.934 1.000 1.000 CA 1.715 15 residues pruned to eliminate duplicates T: 12 24.784 2.202 0.555 0.873 1.000 0.818 CB 1.589 12 residues pruned to eliminate duplicates U: 10 30.542 2.519 0.561 0.893 1.000 0.667 CB 1.859 10 residues pruned to eliminate duplicates V: 26 50.793 2.320 0.892 0.959 0.960 0.840 CB 1.653 28 residues pruned to eliminate duplicates W: 27 48.048 2.276 0.782 0.951 1.000 0.808 CB 1.600 27 residues pruned to eliminate duplicates X: 7 4.862 1.807 0.152 0.736 0.833 0.833 CB 0.926 Y: 18 49.551 2.419 0.945 0.927 1.000 0.824 CA 1.791 18 residues pruned to eliminate duplicates Z: 10 16.825 1.807 0.926 0.699 0.889 0.556 CA 1.513 Z: 19 37.256 2.301 0.664 0.919 0.944 0.778 CA 1.711 19 residues pruned to eliminate duplicates Z: 18 48.639 2.452 0.929 0.936 0.941 0.882 CA 1.846 18 residues pruned to eliminate duplicates Z: 7 16.401 2.435 0.311 0.862 0.833 0.667 CB 1.848 Z: 11 22.552 2.381 0.273 0.922 1.000 0.900 CB 1.654 11 residues pruned to eliminate duplicates Z: 27 48.254 2.280 0.864 0.941 1.000 0.692 CB 1.545 27 residues pruned to eliminate duplicates Z: 11 27.384 2.421 0.504 0.879 1.000 0.700 CA 1.725 12 residues pruned to eliminate duplicates Z: 26 49.239 2.319 0.811 0.952 1.000 0.720 CB 1.615 26 residues pruned to eliminate duplicates Z: 15 29.597 2.144 0.711 0.938 1.000 0.786 CB 1.500 15 residues pruned to eliminate duplicates Z: 27 46.372 2.292 0.665 0.962 1.000 1.000 CB 1.630 27 residues pruned to eliminate duplicates Z: 27 45.408 2.283 0.602 0.953 1.000 0.808 CB 1.675 26 residues pruned to eliminate duplicates Z: 27 48.897 2.306 0.735 0.948 1.000 0.692 CB 1.656 27 residues pruned to eliminate duplicates Z: 12 32.041 2.378 0.747 0.918 1.000 1.000 CB 1.640 11 residues pruned to eliminate duplicates Z: 26 49.247 2.318 0.761 0.944 1.000 0.880 CB 1.671 26 residues pruned to eliminate duplicates Z: 8 24.924 2.466 0.481 0.827 1.000 1.000 CB 1.943 7 residues pruned to eliminate duplicates Z: 25 44.245 2.279 0.631 0.929 1.000 0.833 CB 1.701 25 residues pruned to eliminate duplicates Z: 23 50.871 2.344 0.960 0.957 1.000 0.818 CB 1.620 23 residues pruned to eliminate duplicates Z: 18 40.487 2.388 0.628 0.930 1.000 0.765 CA 1.766 18 residues pruned to eliminate duplicates Z: 27 49.121 2.300 0.750 0.957 1.000 0.885 CB 1.642 27 residues pruned to eliminate duplicates Z: 26 52.594 2.354 0.766 0.947 1.000 0.920 CB 1.748 27 residues pruned to eliminate duplicates Z: 9 19.896 2.338 0.691 0.764 0.875 0.875 CB 1.608 9 residues pruned to eliminate duplicates Z: 27 49.793 2.280 0.903 0.953 1.000 0.423 CB 1.549 27 residues pruned to eliminate duplicates Z: 14 28.897 2.134 0.756 0.810 1.000 0.692 CB 1.633 14 residues pruned to eliminate duplicates Z: 10 43.000 2.521 1.076 0.925 1.000 0.889 CB 1.921 11 residues pruned to eliminate duplicates Z: 26 45.808 2.267 0.682 0.949 1.000 0.920 CB 1.659 26 residues pruned to eliminate duplicates Z: 10 18.889 2.252 0.555 0.781 0.889 0.778 CA 1.579 9 residues pruned to eliminate duplicates Z: 28 45.408 2.241 0.680 0.950 1.000 0.630 CB 1.602 28 residues pruned to eliminate duplicates Z: 14 19.261 2.275 0.583 0.430 0.923 0.769 CB 1.728 15 residues pruned to eliminate duplicates Z: 27 47.070 2.278 0.803 0.925 0.962 0.769 CB 1.640 27 residues pruned to eliminate duplicates Z: 12 23.344 2.333 0.436 0.853 1.000 0.909 CA 1.553 12 residues pruned to eliminate duplicates Z: 11 36.713 2.274 1.132 0.926 1.000 0.800 CB 1.678 11 residues pruned to eliminate duplicates Z: 13 27.374 2.171 0.719 0.848 1.000 0.750 CB 1.572 13 residues pruned to eliminate duplicates Z: 12 26.030 2.374 0.672 0.826 0.909 0.818 CB 1.641 12 residues pruned to eliminate duplicates Z: 13 25.792 2.149 0.616 0.871 1.000 0.750 CB 1.564 13 residues pruned to eliminate duplicates Z: 55 49.054 2.172 0.824 0.683 0.944 0.704 CB 1.509 26 residues pruned to eliminate duplicates Z: 11 16.022 1.882 1.016 0.631 0.900 0.900 CA 1.312 Z: 8 11.065 2.043 0.317 0.696 0.857 0.714 CA 1.515 8 residues pruned to eliminate duplicates Z: 7 14.106 2.165 0.312 0.764 1.000 0.833 CB 1.603 7 residues pruned to eliminate duplicates Z: 18 50.182 2.408 1.061 0.931 0.941 0.706 CB 1.821 18 residues pruned to eliminate duplicates Z: 27 42.321 2.252 0.612 0.948 1.000 0.962 CB 1.579 27 residues pruned to eliminate duplicates Z: 18 41.151 2.426 0.669 0.940 0.941 0.882 CA 1.819 18 residues pruned to eliminate duplicates Z: 53 35.942 2.101 0.507 0.657 0.923 0.654 CB 1.473 53 residues pruned to eliminate duplicates Z: 11 26.175 2.375 0.485 0.874 1.000 0.900 CA 1.709 11 residues pruned to eliminate duplicates Z: 6 4.346 1.706 -0.017 0.827 0.600 0.400 CB 1.455 6 residues pruned to eliminate duplicates Z: 9 19.449 2.122 0.998 0.698 1.000 0.625 CA 1.354 11 residues pruned to eliminate duplicates Z: 32 41.253 2.272 0.775 0.642 0.968 0.548 CB 1.663 32 residues pruned to eliminate duplicates Z: 15 37.031 2.155 0.978 0.940 1.000 0.643 CB 1.614 15 residues pruned to eliminate duplicates Z: 29 23.505 2.095 0.648 0.683 0.857 0.643 CB 1.269 31 residues pruned to eliminate duplicates Z: 47 46.905 2.326 0.678 0.624 0.935 0.696 CB 1.686 42 residues pruned to eliminate duplicates Z: 44 46.407 2.308 0.763 0.643 0.907 0.767 CB 1.677 44 residues pruned to eliminate duplicates Z: 18 35.366 2.413 0.585 0.892 0.882 0.765 CA 1.826 18 residues pruned to eliminate duplicates Z: 27 26.471 2.112 0.602 0.698 0.962 0.692 CB 1.331 27 residues pruned to eliminate duplicates Z: 27 40.628 2.216 0.534 0.938 0.962 0.808 CB 1.696 27 residues pruned to eliminate duplicates Z: 12 25.763 2.306 0.743 0.828 1.000 0.818 CA 1.455 12 residues pruned to eliminate duplicates Z: 17 47.940 2.446 1.019 0.943 0.938 0.438 CB 1.795 17 residues pruned to eliminate duplicates Z: 13 30.501 2.191 0.735 0.922 1.000 0.917 CA 1.628 12 residues pruned to eliminate duplicates Z: 8 23.488 2.406 0.806 0.865 0.857 0.857 CB 1.746 8 residues pruned to eliminate duplicates Z: 9 16.149 1.998 0.781 0.739 0.875 0.750 CB 1.479 9 residues pruned to eliminate duplicates Z: 10 10.056 1.723 0.400 0.718 0.778 0.778 CB 1.467 10 residues pruned to eliminate duplicates Z: 26 49.635 2.310 0.999 0.949 0.960 0.600 CB 1.546 27 residues pruned to eliminate duplicates Z: 15 31.712 2.147 0.694 0.928 1.000 0.929 CB 1.631 15 residues pruned to eliminate duplicates Z: 27 46.815 2.260 0.752 0.947 1.000 0.769 CB 1.602 27 residues pruned to eliminate duplicates Z: 29 21.293 2.043 0.497 0.655 0.857 0.679 CB 1.329 29 residues pruned to eliminate duplicates Z: 12 33.708 2.364 0.683 0.919 1.000 1.000 CB 1.800 13 residues pruned to eliminate duplicates Z: 12 20.861 2.333 0.263 0.851 0.909 0.818 CA 1.737 12 residues pruned to eliminate duplicates Z: 24 45.131 2.332 0.752 0.935 0.957 0.565 CB 1.679 24 residues pruned to eliminate duplicates Z: 14 8.329 2.029 0.403 0.286 0.846 0.615 CB 1.220 Z: 11 15.245 1.779 0.737 0.665 1.000 0.700 CB 1.339 11 residues pruned to eliminate duplicates Z: 18 42.198 2.389 0.708 0.936 1.000 1.000 CA 1.746 18 residues pruned to eliminate duplicates Z: 7 14.030 2.130 0.212 0.832 1.000 1.000 CB 1.666 7 residues pruned to eliminate duplicates Z: 25 47.439 2.259 0.799 0.950 1.000 0.875 CB 1.642 25 residues pruned to eliminate duplicates Z: 9 20.740 2.087 1.022 0.804 1.000 1.000 CA 1.332 9 residues pruned to eliminate duplicates Z: 166 87.237 2.287 0.765 0.647 0.921 0.588 CB 1.592 150 residues pruned to eliminate duplicates Z: 18 28.593 2.119 0.713 0.934 0.882 0.529 CB 1.510 18 residues pruned to eliminate duplicates Z: 47 54.445 2.330 0.789 0.664 0.978 0.739 CB 1.691 47 residues pruned to eliminate duplicates Z: 27 43.931 2.258 0.854 0.950 0.923 0.423 CB 1.537 27 residues pruned to eliminate duplicates Z: 7 11.310 1.819 0.560 0.790 0.833 0.500 CA 1.514 7 residues pruned to eliminate duplicates Z: 27 48.873 2.206 0.993 0.942 0.962 0.346 CB 1.572 27 residues pruned to eliminate duplicates Z: 11 33.144 2.420 0.662 0.938 1.000 1.000 CB 1.812 11 residues pruned to eliminate duplicates Z: 29 45.800 2.300 0.768 0.694 1.000 0.821 CB 1.782 29 residues pruned to eliminate duplicates Z: 26 44.967 2.284 0.612 0.963 1.000 0.960 CB 1.669 26 residues pruned to eliminate duplicates Z: 6 5.974 1.831 0.254 0.481 1.000 0.600 CB 1.186 6 residues pruned to eliminate duplicates Z: 9 10.711 1.972 0.166 0.738 0.875 0.500 CB 1.520 9 residues pruned to eliminate duplicates Z: 18 37.032 2.375 0.599 0.928 0.941 0.765 CA 1.761 18 residues pruned to eliminate duplicates Z: 7 9.069 2.083 -0.059 0.761 1.000 0.833 CB 1.497 7 residues pruned to eliminate duplicates Z: 45 32.752 2.236 0.557 0.521 0.955 0.591 CB 1.456 45 residues pruned to eliminate duplicates Z: 68 66.636 2.436 0.761 0.589 0.955 0.642 CB 1.825 68 residues pruned to eliminate duplicates Z: 32 16.147 2.032 0.654 0.571 0.806 0.452 CB 0.999 7 residues pruned to eliminate duplicates Z: 7 18.756 2.426 0.401 0.803 1.000 0.833 CB 1.729 7 residues pruned to eliminate duplicates Z: 12 22.181 2.080 0.563 0.864 1.000 0.545 CB 1.508 12 residues pruned to eliminate duplicates Z: 10 13.969 1.958 0.357 0.669 1.000 0.889 CB 1.499 10 residues pruned to eliminate duplicates Z: 44 35.140 2.181 0.566 0.650 0.884 0.791 CB 1.545 44 residues pruned to eliminate duplicates Z: 12 13.836 2.093 0.650 0.677 0.909 0.455 CB 1.129 12 residues pruned to eliminate duplicates Z: 27 51.839 2.262 0.906 0.947 1.000 0.538 CB 1.629 27 residues pruned to eliminate duplicates Z: 15 38.050 2.140 1.144 0.897 0.929 0.643 CB 1.708 15 residues pruned to eliminate duplicates Z: 21 10.755 1.936 0.344 0.333 0.850 0.550 CB 1.306 21 residues pruned to eliminate duplicates Z: 25 43.076 2.293 0.753 0.728 1.000 0.750 CA 1.782 25 residues pruned to eliminate duplicates Z: 11 41.598 2.439 1.090 0.932 1.000 0.900 CB 1.802 11 residues pruned to eliminate duplicates Z: 103 73.903 2.340 0.705 0.650 0.941 0.598 CB 1.695 103 residues pruned to eliminate duplicates Z: 45 45.447 2.276 0.549 0.687 0.977 0.682 CB 1.676 45 residues pruned to eliminate duplicates Z: 46 56.078 2.402 0.718 0.647 0.978 0.689 CB 1.807 47 residues pruned to eliminate duplicates Z: 110 73.370 2.336 0.797 0.627 0.917 0.679 CB 1.619 110 residues pruned to eliminate duplicates Z: 25 15.419 2.127 0.599 0.429 0.833 0.708 CB 1.196 25 residues pruned to eliminate duplicates Z: 12 12.567 1.636 0.678 0.854 1.000 0.455 CB 1.019 11 residues pruned to eliminate duplicates Z: 67 31.612 2.171 0.418 0.510 0.909 0.576 CB 1.377 101 residues pruned to eliminate duplicates Z: 11 32.113 2.219 1.019 0.919 1.000 0.800 CB 1.598 11 residues pruned to eliminate duplicates Z: 10 13.859 1.781 0.528 0.902 1.000 0.556 CB 1.210 10 residues pruned to eliminate duplicates Z: 17 11.846 2.050 0.528 0.527 0.875 0.625 CB 1.052 Z: 67 67.080 2.441 0.718 0.632 0.955 0.758 CB 1.822 67 residues pruned to eliminate duplicates Z: 15 38.891 2.138 1.026 0.889 1.000 0.786 CB 1.728 15 residues pruned to eliminate duplicates Z: 51 38.891 2.108 0.732 0.624 0.940 0.600 CB 1.426 51 residues pruned to eliminate duplicates Z: 8 6.656 2.086 0.258 0.439 0.857 0.571 CB 1.191 8 residues pruned to eliminate duplicates Z: 9 30.852 2.383 0.954 0.906 1.000 0.500 CB 1.666 9 residues pruned to eliminate duplicates Z: 26 17.681 2.158 0.559 0.470 0.840 0.600 CB 1.290 17 residues pruned to eliminate duplicates Z: 42 34.120 2.220 0.440 0.614 0.927 0.659 CB 1.615 42 residues pruned to eliminate duplicates Z: 73 61.979 2.327 0.860 0.624 0.931 0.569 CB 1.613 73 residues pruned to eliminate duplicates Z: 8 16.588 1.980 0.553 0.769 1.000 0.714 CA 1.608 8 residues pruned to eliminate duplicates Z: 11 9.992 1.679 0.196 0.898 1.000 0.900 CB 1.125 11 residues pruned to eliminate duplicates Z: 9 17.602 2.057 0.724 0.726 1.000 0.875 CA 1.431 9 residues pruned to eliminate duplicates Z: 26 16.751 2.026 0.755 0.493 0.840 0.680 CB 1.130 26 residues pruned to eliminate duplicates Z: 49 47.636 2.233 0.898 0.621 0.896 0.667 CB 1.615 49 residues pruned to eliminate duplicates Z: 17 49.606 2.323 1.136 0.909 1.000 0.812 CA 1.775 17 residues pruned to eliminate duplicates Z: 39 34.329 2.189 0.669 0.587 0.921 0.658 CB 1.523 39 residues pruned to eliminate duplicates Z: 26 48.516 2.311 0.683 0.917 1.000 1.000 CB 1.761 26 residues pruned to eliminate duplicates Z: 11 5.329 1.545 0.455 0.319 0.700 0.500 CB 1.308 11 residues pruned to eliminate duplicates Z: 49 55.908 2.271 0.923 0.655 0.958 0.604 CB 1.669 49 residues pruned to eliminate duplicates Z: 12 18.321 2.086 0.350 0.908 1.000 0.909 CB 1.392 12 residues pruned to eliminate duplicates Z: 63 41.168 2.102 0.654 0.618 0.919 0.726 CB 1.463 89 residues pruned to eliminate duplicates Z: 68 49.774 2.315 0.531 0.639 0.925 0.746 CB 1.628 68 residues pruned to eliminate duplicates Z: 18 24.971 2.316 0.749 0.626 0.882 0.588 CB 1.505 18 residues pruned to eliminate duplicates Z: 24 9.281 1.856 0.373 0.336 0.696 0.435 CB 1.305 24 residues pruned to eliminate duplicates 6 1.101 1.458 -0.290 0.409 0.800 0.600 C 0.654 ? Z: 9 9.437 2.118 0.377 0.364 1.000 0.500 CB 1.325 9 residues pruned to eliminate duplicates Z: 11 23.386 2.182 0.529 0.894 1.000 1.000 CA 1.590 11 residues pruned to eliminate duplicates Z: 94 60.091 2.264 0.775 0.542 0.946 0.591 CB 1.573 94 residues pruned to eliminate duplicates Z: 7 25.494 2.345 0.895 0.873 1.000 0.833 CB 1.706 7 residues pruned to eliminate duplicates Z: 11 13.717 1.696 0.683 0.920 0.900 0.500 CB 1.189 11 residues pruned to eliminate duplicates Z: 15 9.098 2.036 0.805 0.364 0.857 0.714 CB 0.894 Z: 10 10.583 1.673 0.598 0.876 0.889 0.667 CB 1.079 10 residues pruned to eliminate duplicates Z: 8 7.111 1.821 0.177 0.463 0.857 0.714 CB 1.519 9 residues pruned to eliminate duplicates Z: 26 38.820 2.274 0.747 0.692 0.920 0.720 CB 1.782 26 residues pruned to eliminate duplicates Z: 6 12.907 2.274 0.108 0.870 1.000 1.000 CA 1.673 6 residues pruned to eliminate duplicates Z: 42 47.154 2.399 0.648 0.661 0.927 0.805 CB 1.731 42 residues pruned to eliminate duplicates Z: 35 36.726 2.307 0.590 0.560 1.000 0.706 CB 1.619 35 residues pruned to eliminate duplicates Z: 14 43.825 2.225 1.169 0.907 1.000 0.846 CB 1.789 14 residues pruned to eliminate duplicates Z: 6 6.714 1.876 0.382 0.765 1.000 0.600 CB 0.915 6 residues pruned to eliminate duplicates Z: 13 29.828 2.196 0.868 0.879 1.000 0.667 CA 1.523 13 residues pruned to eliminate duplicates Z: 11 11.844 1.670 0.752 0.895 0.800 0.300 CB 1.147 11 residues pruned to eliminate duplicates Z: 11 20.370 2.330 0.259 0.910 1.000 0.900 CB 1.557 11 residues pruned to eliminate duplicates Z: 21 25.646 2.286 0.519 0.541 0.950 0.600 CB 1.671 21 residues pruned to eliminate duplicates Z: 26 14.305 2.075 0.604 0.374 0.800 0.480 CB 1.229 14 residues pruned to eliminate duplicates Z: 37 47.234 2.308 0.598 0.726 0.972 0.889 CB 1.791 37 residues pruned to eliminate duplicates Z: 8 9.210 2.037 0.271 0.706 0.857 0.714 CB 1.300 8 residues pruned to eliminate duplicates Z: 12 16.356 1.841 0.636 0.818 0.909 0.636 CB 1.366 12 residues pruned to eliminate duplicates Z: 33 34.044 2.155 0.730 0.650 0.906 0.625 CB 1.548 33 residues pruned to eliminate duplicates Z: 8 12.138 1.953 0.347 0.764 0.857 0.714 CB 1.609 8 residues pruned to eliminate duplicates Z: 84 53.488 2.206 0.684 0.609 0.928 0.554 CB 1.537 84 residues pruned to eliminate duplicates Z: 71 57.325 2.315 0.837 0.527 0.957 0.600 CB 1.640 71 residues pruned to eliminate duplicates Z: 39 49.676 2.280 0.696 0.729 1.000 0.789 CB 1.695 39 residues pruned to eliminate duplicates Z: 27 18.036 2.114 0.491 0.423 0.846 0.577 CB 1.437 27 residues pruned to eliminate duplicates Z: 8 12.841 2.150 0.704 0.748 0.857 0.571 CA 1.238 8 residues pruned to eliminate duplicates Z: 30 27.459 2.058 0.657 0.699 0.897 0.724 CB 1.391 31 residues pruned to eliminate duplicates Z: 12 12.537 1.615 0.480 0.917 1.000 0.727 CB 1.116 12 residues pruned to eliminate duplicates Z: 9 12.975 1.880 0.564 0.763 1.000 0.875 CB 1.235 9 residues pruned to eliminate duplicates Z: 7 11.448 1.887 0.510 0.840 1.000 0.833 CA 1.224 7 residues pruned to eliminate duplicates Z: 57 37.141 2.205 0.521 0.598 0.911 0.714 CB 1.480 57 residues pruned to eliminate duplicates Z: 17 11.933 2.066 0.518 0.548 0.875 0.500 CB 1.038 18 residues pruned to eliminate duplicates Z: 6 7.409 1.556 0.306 0.771 1.000 0.800 C 1.283 6 residues pruned to eliminate duplicates Z: 14 45.309 2.274 1.170 0.940 1.000 0.846 CB 1.768 14 residues pruned to eliminate duplicates Z: 7 8.620 1.852 0.227 0.808 0.833 0.667 CB 1.420 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.960 1.982 0.045 0.679 1.000 0.800 CB 1.091 Z: 6 2.742 1.527 0.118 0.260 1.000 0.400 CA 0.945 4 residues pruned to eliminate duplicates Z: 11 12.854 1.696 0.518 0.907 1.000 0.600 CB 1.122 10 residues pruned to eliminate duplicates Z: 10 14.134 1.792 0.539 0.899 1.000 0.556 CB 1.222 10 residues pruned to eliminate duplicates Z: 10 14.473 1.754 0.723 0.913 1.000 0.556 CB 1.130 10 residues pruned to eliminate duplicates Z: 12 11.156 1.743 0.646 0.753 0.909 0.545 CB 1.029 12 residues pruned to eliminate duplicates Z: 13 11.617 1.755 0.545 0.722 0.917 0.583 CB 1.105 13 residues pruned to eliminate duplicates Z: 14 11.181 1.713 0.365 0.738 0.923 0.615 CB 1.160 14 residues pruned to eliminate duplicates Z: 19 15.443 1.991 0.359 0.742 0.889 0.556 CB 1.218 19 residues pruned to eliminate duplicates Z: 21 13.648 1.925 0.243 0.676 0.900 0.550 CB 1.205 21 residues pruned to eliminate duplicates Z: 18 9.780 1.913 0.201 0.708 0.706 0.471 CB 1.211 18 residues pruned to eliminate duplicates Z: 31 23.064 2.007 0.547 0.635 0.900 0.533 CB 1.327 31 residues pruned to eliminate duplicates Z: 27 24.171 2.122 0.486 0.700 0.885 0.654 CB 1.416 28 residues pruned to eliminate duplicates Z: 10 31.726 2.513 0.742 0.746 1.000 0.889 CA 1.938 10 residues pruned to eliminate duplicates Z: 17 20.804 2.242 0.612 0.622 0.875 0.688 CB 1.466 17 residues pruned to eliminate duplicates Z: 42 34.474 2.250 0.573 0.597 0.951 0.756 CB 1.457 42 residues pruned to eliminate duplicates Z: 38 46.960 2.335 0.683 0.649 0.946 0.838 CB 1.808 38 residues pruned to eliminate duplicates Z: 51 45.324 2.218 0.559 0.694 0.960 0.740 CB 1.617 51 residues pruned to eliminate duplicates Z: 46 46.575 2.250 0.735 0.649 0.956 0.822 CB 1.619 46 residues pruned to eliminate duplicates Z: 52 42.716 2.187 0.493 0.710 0.980 0.725 CB 1.545 52 residues pruned to eliminate duplicates Z: 8 29.455 2.438 0.888 0.763 1.000 0.571 CA 1.914 8 residues pruned to eliminate duplicates Z: 31 33.189 2.263 0.433 0.597 0.933 0.767 CB 1.825 31 residues pruned to eliminate duplicates Z: 29 35.792 2.310 0.535 0.637 0.929 0.821 CB 1.806 29 residues pruned to eliminate duplicates Z: 29 33.928 2.224 0.571 0.599 0.964 0.714 CB 1.732 29 residues pruned to eliminate duplicates Z: 36 48.732 2.350 0.756 0.637 0.943 0.686 CB 1.862 36 residues pruned to eliminate duplicates Z: 49 48.348 2.247 0.706 0.724 0.958 0.750 CB 1.552 49 residues pruned to eliminate duplicates Z: 45 45.021 2.279 0.794 0.666 0.932 0.727 CB 1.527 45 residues pruned to eliminate duplicates Z: 37 51.368 2.392 0.731 0.651 0.972 0.778 CB 1.847 37 residues pruned to eliminate duplicates Z: 29 37.363 2.229 0.571 0.699 1.000 0.786 CB 1.682 29 residues pruned to eliminate duplicates Z: 36 53.895 2.368 0.870 0.653 0.971 0.514 CB 1.837 36 residues pruned to eliminate duplicates Z: 41 52.924 2.374 0.887 0.669 0.975 0.750 CB 1.639 41 residues pruned to eliminate duplicates Z: 52 43.483 2.210 0.716 0.672 0.882 0.569 CB 1.552 52 residues pruned to eliminate duplicates Z: 26 45.359 2.370 0.764 0.678 1.000 0.800 CB 1.843 26 residues pruned to eliminate duplicates Z: 29 40.985 2.236 0.804 0.650 0.964 0.464 CB 1.731 29 residues pruned to eliminate duplicates Z: 31 40.002 2.212 0.727 0.652 0.967 0.633 CB 1.717 31 residues pruned to eliminate duplicates Z: 28 39.297 2.344 0.661 0.651 0.963 0.815 CB 1.753 28 residues pruned to eliminate duplicates Z: 29 37.378 2.178 0.842 0.617 0.929 0.714 CB 1.697 29 residues pruned to eliminate duplicates Z: 54 49.218 2.198 0.796 0.702 0.981 0.660 CB 1.452 54 residues pruned to eliminate duplicates Z: 46 41.671 2.248 0.782 0.631 0.933 0.556 CB 1.469 46 residues pruned to eliminate duplicates Z: 45 44.590 2.241 0.766 0.625 0.955 0.682 CB 1.581 45 residues pruned to eliminate duplicates Z: 42 46.787 2.323 0.733 0.675 0.951 0.683 CB 1.625 42 residues pruned to eliminate duplicates Z: 26 43.414 2.390 0.749 0.681 0.960 0.680 CB 1.832 26 residues pruned to eliminate duplicates Z: 78 47.094 2.137 0.714 0.606 0.922 0.597 CB 1.436 51 residues pruned to eliminate duplicates Z: 6 2.430 1.418 0.364 0.146 0.800 0.400 N 1.088 6 residues pruned to eliminate duplicates Z: 54 49.426 2.222 0.748 0.728 0.943 0.755 CB 1.509 54 residues pruned to eliminate duplicates Z: 7 7.107 1.941 0.691 0.492 0.667 0.667 CB 1.337 7 residues pruned to eliminate duplicates Z: 34 35.515 2.184 0.817 0.582 0.909 0.697 CB 1.585 34 residues pruned to eliminate duplicates Z: 31 38.969 2.224 0.770 0.622 0.967 0.667 CB 1.667 31 residues pruned to eliminate duplicates Z: 116 71.153 2.363 0.650 0.614 0.913 0.670 CB 1.673 116 residues pruned to eliminate duplicates Z: 6 5.851 1.603 0.661 0.425 1.000 0.200 CA 1.062 6 residues pruned to eliminate duplicates Z: 73 51.919 2.311 0.641 0.611 0.889 0.708 CB 1.633 66 residues pruned to eliminate duplicates Z: 8 5.537 1.678 0.320 0.447 0.714 0.286 N 1.396 8 residues pruned to eliminate duplicates Z: 35 40.749 2.232 0.636 0.718 0.941 0.824 CB 1.670 35 residues pruned to eliminate duplicates Z: 52 45.333 2.254 0.649 0.644 0.922 0.784 CB 1.620 52 residues pruned to eliminate duplicates Z: 68 55.702 2.329 0.621 0.614 0.970 0.687 CB 1.667 68 residues pruned to eliminate duplicates Z: 105 74.708 2.369 0.657 0.648 0.952 0.663 CB 1.707 104 residues pruned to eliminate duplicates Z: 27 45.928 2.320 0.664 0.854 1.000 0.808 CB 1.723 27 residues pruned to eliminate duplicates Z: 39 40.575 2.248 0.689 0.671 0.947 0.711 CB 1.563 39 residues pruned to eliminate duplicates Z: 67 54.860 2.301 0.708 0.640 0.924 0.636 CB 1.630 67 residues pruned to eliminate duplicates Z: 117 74.331 2.353 0.701 0.613 0.940 0.681 CB 1.649 117 residues pruned to eliminate duplicates Z: 68 55.443 2.324 0.750 0.626 0.896 0.597 CB 1.651 68 residues pruned to eliminate duplicates Z: 44 39.044 2.212 0.687 0.654 0.907 0.674 CB 1.525 44 residues pruned to eliminate duplicates Z: 41 41.093 2.240 0.725 0.701 0.875 0.675 CB 1.600 41 residues pruned to eliminate duplicates Z: 43 44.628 2.256 0.728 0.679 0.952 0.714 CB 1.573 43 residues pruned to eliminate duplicates Z: 36 43.907 2.253 0.705 0.745 0.943 0.743 CB 1.645 36 residues pruned to eliminate duplicates Z: 45 48.085 2.303 0.725 0.667 0.932 0.636 CB 1.677 45 residues pruned to eliminate duplicates Z: 40 40.169 2.236 0.745 0.639 0.949 0.641 CB 1.525 40 residues pruned to eliminate duplicates Z: 113 74.930 2.359 0.712 0.615 0.938 0.625 CB 1.677 113 residues pruned to eliminate duplicates Z: 32 42.560 2.222 0.885 0.752 0.903 0.645 CB 1.614 32 residues pruned to eliminate duplicates Z: 68 54.169 2.335 0.674 0.616 0.910 0.627 CB 1.667 68 residues pruned to eliminate duplicates Z: 22 36.894 2.284 0.718 0.821 0.905 0.619 CB 1.716 22 residues pruned to eliminate duplicates Z: 88 60.282 2.250 0.739 0.641 0.943 0.586 CB 1.536 88 residues pruned to eliminate duplicates Z: 42 42.949 2.258 0.741 0.675 0.927 0.707 CB 1.566 42 residues pruned to eliminate duplicates Z: 112 73.904 2.364 0.727 0.614 0.919 0.568 CB 1.678 112 residues pruned to eliminate duplicates Z: 42 35.658 2.170 0.686 0.640 0.902 0.537 CB 1.479 42 residues pruned to eliminate duplicates Z: 41 43.606 2.238 0.847 0.698 0.925 0.600 CB 1.506 41 residues pruned to eliminate duplicates Z: 53 58.463 2.338 0.762 0.698 0.962 0.538 CB 1.708 53 residues pruned to eliminate duplicates Z: 69 57.057 2.325 0.723 0.607 0.956 0.529 CB 1.633 69 residues pruned to eliminate duplicates Z: 43 40.868 2.251 0.717 0.647 0.929 0.571 CB 1.532 43 residues pruned to eliminate duplicates Z: 41 47.167 2.260 0.824 0.703 0.975 0.675 CB 1.542 41 residues pruned to eliminate duplicates Z: 72 55.307 2.340 0.705 0.591 0.930 0.592 CB 1.622 72 residues pruned to eliminate duplicates Z: 99 79.907 2.393 0.759 0.664 0.959 0.653 CB 1.718 99 residues pruned to eliminate duplicates Z: 111 76.717 2.373 0.698 0.631 0.945 0.618 CB 1.698 111 residues pruned to eliminate duplicates Z: 51 55.750 2.376 0.781 0.697 0.900 0.560 CB 1.729 51 residues pruned to eliminate duplicates Z: 97 72.136 2.308 0.857 0.622 0.938 0.594 CB 1.632 97 residues pruned to eliminate duplicates Z: 72 57.596 2.326 0.812 0.611 0.901 0.521 CB 1.620 72 residues pruned to eliminate duplicates Z: 55 62.449 2.363 0.840 0.712 0.926 0.537 CB 1.741 55 residues pruned to eliminate duplicates Z: 114 76.569 2.352 0.738 0.622 0.947 0.619 CB 1.659 114 residues pruned to eliminate duplicates Z: 67 63.234 2.351 0.868 0.633 0.939 0.545 CB 1.666 67 residues pruned to eliminate duplicates Z: 118 71.231 2.347 0.690 0.612 0.897 0.641 CB 1.665 118 residues pruned to eliminate duplicates Z: 113 72.541 2.348 0.693 0.625 0.929 0.652 CB 1.650 113 residues pruned to eliminate duplicates Z: 116 72.471 2.319 0.728 0.610 0.930 0.609 CB 1.633 116 residues pruned to eliminate duplicates Z: 69 61.317 2.335 0.889 0.618 0.926 0.559 CB 1.628 69 residues pruned to eliminate duplicates Z: 104 84.427 2.386 0.806 0.649 0.981 0.641 CB 1.713 104 residues pruned to eliminate duplicates Z: 96 83.045 2.412 0.771 0.676 0.968 0.632 CB 1.751 96 residues pruned to eliminate duplicates Z: 106 73.503 2.332 0.817 0.619 0.924 0.638 CB 1.638 106 residues pruned to eliminate duplicates Z: 33 43.327 2.448 0.726 0.596 0.938 0.500 CB 1.765 33 residues pruned to eliminate duplicates Z: 66 62.344 2.337 0.829 0.630 0.969 0.523 CB 1.652 66 residues pruned to eliminate duplicates Z: 67 58.918 2.343 0.854 0.632 0.909 0.591 CB 1.623 67 residues pruned to eliminate duplicates Z: 68 57.179 2.337 0.788 0.604 0.910 0.627 CB 1.663 68 residues pruned to eliminate duplicates Z: 68 59.527 2.342 0.789 0.625 0.940 0.597 CB 1.641 68 residues pruned to eliminate duplicates Z: 103 80.858 2.355 0.825 0.660 0.951 0.647 CB 1.689 103 residues pruned to eliminate duplicates Z: 141 88.327 2.348 0.774 0.628 0.943 0.657 CB 1.684 141 residues pruned to eliminate duplicates Z: 60 55.162 2.413 0.721 0.624 0.915 0.661 CB 1.682 60 residues pruned to eliminate duplicates Z: 12 25.589 2.372 0.443 0.895 1.000 0.818 CB 1.616 12 residues pruned to eliminate duplicates Z: 117 73.491 2.341 0.736 0.613 0.931 0.681 CB 1.620 117 residues pruned to eliminate duplicates Z: 112 74.449 2.343 0.738 0.606 0.946 0.622 CB 1.659 112 residues pruned to eliminate duplicates Z: 7 13.536 2.299 0.526 0.479 1.000 0.333 CA 1.609 7 residues pruned to eliminate duplicates Z: 46 51.155 2.368 0.553 0.642 1.000 0.733 CB 1.816 46 residues pruned to eliminate duplicates Z: 114 67.538 2.299 0.727 0.562 0.920 0.584 CB 1.638 114 residues pruned to eliminate duplicates Z: 48 56.389 2.328 0.787 0.642 1.000 0.702 CB 1.731 48 residues pruned to eliminate duplicates Z: 14 15.946 2.175 0.480 0.523 0.923 0.385 CB 1.456 14 residues pruned to eliminate duplicates Z: 47 51.035 2.345 0.610 0.673 1.000 0.783 CB 1.699 47 residues pruned to eliminate duplicates Z: 45 54.641 2.391 0.720 0.657 1.000 0.818 CB 1.732 45 residues pruned to eliminate duplicates Z: 47 56.848 2.372 0.787 0.657 0.978 0.739 CB 1.747 47 residues pruned to eliminate duplicates Z: 98 82.978 2.411 0.734 0.683 0.969 0.680 CB 1.758 98 residues pruned to eliminate duplicates Z: 66 57.347 2.397 0.726 0.567 0.938 0.585 CB 1.717 67 residues pruned to eliminate duplicates Z: 8 10.581 1.900 0.337 0.792 0.857 0.571 CB 1.422 8 residues pruned to eliminate duplicates Z: 46 52.381 2.381 0.714 0.634 0.978 0.711 CB 1.726 46 residues pruned to eliminate duplicates Z: 47 49.532 2.316 0.708 0.633 0.957 0.783 CB 1.704 47 residues pruned to eliminate duplicates Z: 48 54.169 2.345 0.690 0.644 1.000 0.723 CB 1.743 48 residues pruned to eliminate duplicates Z: 112 81.354 2.374 0.784 0.639 0.946 0.694 CB 1.692 112 residues pruned to eliminate duplicates Z: 105 79.441 2.368 0.807 0.649 0.942 0.596 CB 1.682 104 residues pruned to eliminate duplicates Z: 13 27.362 2.193 0.828 0.826 1.000 0.917 CB 1.486 13 residues pruned to eliminate duplicates Z: 47 53.658 2.359 0.865 0.648 0.957 0.696 CB 1.638 47 residues pruned to eliminate duplicates Z: 136 82.812 2.325 0.820 0.595 0.933 0.585 CB 1.647 136 residues pruned to eliminate duplicates Z: 46 54.056 2.378 0.747 0.632 0.978 0.733 CB 1.752 46 residues pruned to eliminate duplicates Z: 46 54.861 2.380 0.763 0.638 0.978 0.667 CB 1.752 46 residues pruned to eliminate duplicates Z: 140 94.048 2.367 0.807 0.648 0.957 0.626 CB 1.698 140 residues pruned to eliminate duplicates Z: 46 56.638 2.347 0.807 0.663 0.978 0.711 CB 1.751 46 residues pruned to eliminate duplicates Z: 105 74.067 2.342 0.816 0.591 0.933 0.606 CB 1.679 105 residues pruned to eliminate duplicates Z: 97 78.375 2.364 0.821 0.656 0.958 0.625 CB 1.677 97 residues pruned to eliminate duplicates Z: 111 82.240 2.364 0.794 0.629 0.973 0.655 CB 1.684 111 residues pruned to eliminate duplicates Z: 12 32.192 2.510 0.997 0.740 0.909 0.636 CB 1.718 12 residues pruned to eliminate duplicates Z: 111 81.370 2.363 0.833 0.640 0.945 0.627 CB 1.661 111 residues pruned to eliminate duplicates Z: 46 55.170 2.356 0.754 0.682 1.000 0.778 CB 1.684 46 residues pruned to eliminate duplicates Z: 113 79.238 2.350 0.837 0.617 0.938 0.616 CB 1.656 113 residues pruned to eliminate duplicates Z: 46 53.184 2.382 0.718 0.653 0.978 0.756 CB 1.718 46 residues pruned to eliminate duplicates Z: 46 58.823 2.353 0.934 0.658 1.000 0.600 CB 1.664 46 residues pruned to eliminate duplicates Z: 104 80.868 2.361 0.880 0.645 0.961 0.515 CB 1.631 104 residues pruned to eliminate duplicates Z: 47 54.164 2.372 0.718 0.655 0.978 0.783 CB 1.734 47 residues pruned to eliminate duplicates Z: 49 50.316 2.327 0.772 0.627 0.938 0.625 CB 1.666 49 residues pruned to eliminate duplicates Z: 46 57.795 2.369 0.852 0.663 1.000 0.756 CB 1.688 46 residues pruned to eliminate duplicates Z: 60 61.371 2.399 0.775 0.627 0.983 0.627 CB 1.694 60 residues pruned to eliminate duplicates Z: 48 55.341 2.340 0.798 0.643 1.000 0.723 CB 1.679 48 residues pruned to eliminate duplicates Z: 47 57.053 2.352 0.896 0.649 0.978 0.739 CB 1.679 47 residues pruned to eliminate duplicates Z: 47 51.401 2.348 0.752 0.647 0.978 0.652 CB 1.642 47 residues pruned to eliminate duplicates Z: 15 34.345 2.192 1.044 0.922 0.929 0.857 CB 1.551 15 residues pruned to eliminate duplicates Z: 47 58.006 2.375 0.912 0.643 0.957 0.696 CB 1.723 47 residues pruned to eliminate duplicates Z: 97 85.419 2.418 0.868 0.664 0.948 0.583 CB 1.750 97 residues pruned to eliminate duplicates 190 residues left after pruning, divided into chains as follows: A: 5 B: 18 C: 167 CC for partial structure against native data = 42.05 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.481, Connect. = 0.770 for dens.mod. cycle 1 = 0.300, Contrast = 0.547, Connect. = 0.792 for dens.mod. cycle 2 = 0.300, Contrast = 0.658, Connect. = 0.817 for dens.mod. cycle 3 = 0.300, Contrast = 0.674, Connect. = 0.819 for dens.mod. cycle 4 = 0.300, Contrast = 0.690, Connect. = 0.821 for dens.mod. cycle 5 = 0.300, Contrast = 0.699, Connect. = 0.823 for dens.mod. cycle 6 = 0.300, Contrast = 0.708, Connect. = 0.824 for dens.mod. cycle 7 = 0.300, Contrast = 0.713, Connect. = 0.825 for dens.mod. cycle 8 = 0.300, Contrast = 0.717, Connect. = 0.826 for dens.mod. cycle 9 = 0.300, Contrast = 0.719, Connect. = 0.826 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1187 peaks > 0.5 sigma used to seed fragment search Space for about 260 unique residues taking solvent into account 257 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 32.438 2.176 0.704 0.949 1.000 0.923 CB 1.675 B: 18 45.895 2.436 0.771 0.941 0.941 0.941 CA 1.902 C: 11 33.111 2.281 0.949 0.915 1.000 0.800 CB 1.664 D: 18 39.381 2.423 0.578 0.918 0.941 0.824 CA 1.872 18 residues pruned to eliminate duplicates E: 15 28.591 2.144 0.654 0.931 0.929 0.929 CB 1.622 15 residues pruned to eliminate duplicates F: 15 36.442 2.086 0.972 0.896 1.000 0.929 CB 1.695 14 residues pruned to eliminate duplicates G: 18 42.383 2.398 0.749 0.917 0.941 0.882 CA 1.838 18 residues pruned to eliminate duplicates H: 18 42.283 2.413 0.730 0.894 0.941 0.765 CA 1.872 18 residues pruned to eliminate duplicates I: 18 44.438 2.416 0.741 0.947 0.941 0.824 CB 1.881 18 residues pruned to eliminate duplicates J: 19 42.021 2.270 0.760 0.923 1.000 1.000 CA 1.742 19 residues pruned to eliminate duplicates K: 14 34.366 2.210 0.807 0.933 1.000 0.923 CB 1.666 14 residues pruned to eliminate duplicates L: 18 40.764 2.411 0.635 0.932 0.941 0.882 CA 1.860 18 residues pruned to eliminate duplicates M: 10 15.284 1.981 0.394 0.757 1.000 0.778 CA 1.468 N: 12 21.919 2.231 0.422 0.827 0.909 0.818 CB 1.727 11 residues pruned to eliminate duplicates O: 27 43.665 2.258 0.651 0.954 1.000 0.885 CB 1.580 P: 11 35.481 2.435 0.730 0.917 1.000 1.000 CB 1.880 12 residues pruned to eliminate duplicates Q: 12 26.549 2.216 0.680 0.883 1.000 0.818 CB 1.555 12 residues pruned to eliminate duplicates R: 11 27.690 2.209 0.699 0.894 1.000 0.800 CB 1.674 11 residues pruned to eliminate duplicates S: 18 39.669 2.441 0.556 0.925 0.941 0.824 CA 1.889 18 residues pruned to eliminate duplicates T: 18 43.900 2.445 0.757 0.902 0.941 0.824 CA 1.878 18 residues pruned to eliminate duplicates U: 10 22.398 2.099 0.920 0.767 0.889 0.778 C 1.644 V: 14 34.910 2.231 0.821 0.937 1.000 1.000 CB 1.658 15 residues pruned to eliminate duplicates W: 8 11.934 1.891 0.158 0.797 1.000 0.571 CB 1.588 X: 20 28.179 2.145 0.484 0.845 0.947 0.789 CB 1.593 10 residues pruned to eliminate duplicates Y: 10 27.773 2.206 1.006 0.766 1.000 0.778 CB 1.652 10 residues pruned to eliminate duplicates Z: 28 47.598 2.230 0.766 0.932 1.000 0.815 CB 1.624 27 residues pruned to eliminate duplicates Z: 18 36.435 2.373 0.449 0.922 1.000 0.882 CA 1.807 18 residues pruned to eliminate duplicates Z: 19 41.137 2.310 0.654 0.910 1.000 0.778 CA 1.801 19 residues pruned to eliminate duplicates Z: 27 45.747 2.275 0.613 0.948 1.000 0.846 CB 1.689 27 residues pruned to eliminate duplicates Z: 26 47.875 2.285 0.776 0.951 1.000 0.840 CB 1.626 26 residues pruned to eliminate duplicates Z: 19 43.351 2.314 0.883 0.904 0.944 0.778 CA 1.768 19 residues pruned to eliminate duplicates Z: 19 25.936 2.255 0.284 0.906 0.889 0.833 CA 1.689 19 residues pruned to eliminate duplicates Z: 10 13.631 2.142 0.378 0.826 0.889 0.889 CB 1.307 10 residues pruned to eliminate duplicates Z: 14 26.595 2.138 0.472 0.936 1.000 0.923 CB 1.632 14 residues pruned to eliminate duplicates Z: 13 26.373 2.192 0.696 0.860 1.000 0.833 CB 1.505 Z: 26 49.965 2.326 0.737 0.959 1.000 0.960 CB 1.695 27 residues pruned to eliminate duplicates Z: 12 24.602 2.316 0.444 0.903 1.000 0.818 CB 1.581 13 residues pruned to eliminate duplicates Z: 15 34.277 2.130 0.876 0.929 1.000 0.786 CB 1.604 14 residues pruned to eliminate duplicates Z: 14 31.934 2.215 0.637 0.944 1.000 0.846 CB 1.691 14 residues pruned to eliminate duplicates Z: 18 49.185 2.432 0.946 0.929 0.941 0.824 CB 1.875 18 residues pruned to eliminate duplicates Z: 27 47.379 2.270 0.698 0.941 1.000 0.885 CB 1.673 27 residues pruned to eliminate duplicates Z: 15 32.279 2.139 0.885 0.943 1.000 0.857 CB 1.483 15 residues pruned to eliminate duplicates Z: 40 19.564 2.013 0.879 0.470 0.821 0.513 CB 1.041 11 residues pruned to eliminate duplicates Z: 13 21.198 2.048 0.546 0.816 1.000 0.833 CA 1.468 13 residues pruned to eliminate duplicates Z: 12 34.440 2.241 0.969 0.934 1.000 0.818 CB 1.640 12 residues pruned to eliminate duplicates Z: 25 40.320 2.219 0.784 0.893 0.958 0.875 CB 1.557 25 residues pruned to eliminate duplicates Z: 27 47.619 2.282 0.711 0.935 1.000 0.885 CB 1.667 27 residues pruned to eliminate duplicates Z: 27 47.787 2.275 0.786 0.943 1.000 0.846 CB 1.598 27 residues pruned to eliminate duplicates Z: 27 47.958 2.289 0.714 0.944 1.000 0.808 CB 1.659 27 residues pruned to eliminate duplicates Z: 11 25.280 2.245 0.538 0.898 1.000 0.900 CB 1.657 11 residues pruned to eliminate duplicates Z: 27 42.898 2.248 0.678 0.947 1.000 0.500 CB 1.541 27 residues pruned to eliminate duplicates Z: 8 5.061 1.764 0.106 0.613 0.857 0.714 CB 1.027 8 residues pruned to eliminate duplicates Z: 12 10.164 2.047 0.526 0.374 0.727 0.455 CB 1.544 Z: 25 44.207 2.239 0.924 0.921 0.958 0.792 CB 1.538 25 residues pruned to eliminate duplicates Z: 11 25.747 2.368 0.661 0.909 0.900 0.700 CB 1.632 11 residues pruned to eliminate duplicates Z: 9 23.030 2.378 0.416 0.845 1.000 0.750 CA 1.799 10 residues pruned to eliminate duplicates Z: 26 49.281 2.300 0.694 0.957 1.000 0.920 CB 1.736 26 residues pruned to eliminate duplicates Z: 14 20.361 2.307 0.580 0.403 0.923 0.538 CB 1.857 12 residues pruned to eliminate duplicates Z: 25 53.690 2.350 0.887 0.940 1.000 0.917 CB 1.717 27 residues pruned to eliminate duplicates Z: 26 46.449 2.300 0.718 0.939 1.000 0.800 CB 1.634 25 residues pruned to eliminate duplicates Z: 8 25.655 2.469 0.560 0.845 1.000 0.714 CB 1.871 8 residues pruned to eliminate duplicates Z: 26 45.525 2.263 0.744 0.949 1.000 0.840 CB 1.592 26 residues pruned to eliminate duplicates Z: 27 51.892 2.282 0.857 0.959 1.000 0.769 CB 1.646 27 residues pruned to eliminate duplicates Z: 27 46.289 2.300 0.854 0.910 0.923 0.654 CB 1.635 27 residues pruned to eliminate duplicates Z: 7 14.261 2.116 0.315 0.819 1.000 1.000 CB 1.586 7 residues pruned to eliminate duplicates Z: 26 46.947 2.164 0.800 0.934 1.000 0.880 CB 1.681 26 residues pruned to eliminate duplicates Z: 10 9.930 1.911 -0.048 0.794 1.000 0.556 CB 1.405 10 residues pruned to eliminate duplicates Z: 27 49.161 2.259 0.788 0.945 1.000 0.962 CB 1.652 27 residues pruned to eliminate duplicates Z: 12 29.866 2.257 0.781 0.900 1.000 0.818 CB 1.601 12 residues pruned to eliminate duplicates Z: 18 50.163 2.433 0.994 0.925 0.941 0.765 CB 1.871 18 residues pruned to eliminate duplicates Z: 27 41.960 2.224 0.520 0.941 1.000 0.962 CB 1.690 27 residues pruned to eliminate duplicates Z: 26 43.238 2.309 0.583 0.936 1.000 0.840 CB 1.647 26 residues pruned to eliminate duplicates Z: 12 25.207 2.377 0.312 0.915 1.000 1.000 CA 1.723 12 residues pruned to eliminate duplicates Z: 11 11.736 1.964 0.601 0.547 0.900 0.600 CB 1.253 11 residues pruned to eliminate duplicates Z: 26 37.217 2.181 0.739 0.891 0.960 0.800 CB 1.469 26 residues pruned to eliminate duplicates Z: 28 38.014 2.164 0.657 0.902 1.000 0.741 CB 1.456 28 residues pruned to eliminate duplicates Z: 18 37.927 2.394 0.577 0.910 0.941 0.882 CB 1.836 18 residues pruned to eliminate duplicates Z: 43 49.876 2.285 1.005 0.683 0.929 0.810 CB 1.530 27 residues pruned to eliminate duplicates Z: 43 46.166 2.321 0.617 0.680 0.952 0.857 CB 1.690 43 residues pruned to eliminate duplicates Z: 27 50.104 2.279 0.795 0.948 1.000 0.769 CB 1.658 26 residues pruned to eliminate duplicates Z: 31 42.586 2.160 0.768 0.848 0.933 0.767 CB 1.618 31 residues pruned to eliminate duplicates Z: 39 50.933 2.265 0.823 0.734 0.974 0.816 CB 1.665 26 residues pruned to eliminate duplicates Z: 27 22.926 2.303 0.651 0.481 0.885 0.538 CB 1.363 27 residues pruned to eliminate duplicates Z: 11 37.790 2.455 0.917 0.910 1.000 0.700 CB 1.801 11 residues pruned to eliminate duplicates Z: 27 49.991 2.289 0.881 0.946 1.000 0.692 CB 1.575 27 residues pruned to eliminate duplicates Z: 142 84.563 2.325 0.722 0.638 0.943 0.681 CB 1.657 179 residues pruned to eliminate duplicates Z: 12 30.590 2.356 0.705 0.906 1.000 1.000 CB 1.633 12 residues pruned to eliminate duplicates Z: 13 16.161 2.151 0.752 0.382 0.833 0.500 CB 1.684 13 residues pruned to eliminate duplicates Z: 9 12.415 1.981 0.476 0.713 0.875 0.625 CB 1.414 9 residues pruned to eliminate duplicates Z: 105 81.785 2.301 0.917 0.646 0.942 0.606 CB 1.683 105 residues pruned to eliminate duplicates Z: 7 16.827 2.161 0.495 0.815 1.000 0.833 CB 1.617 7 residues pruned to eliminate duplicates Z: 11 28.370 2.342 0.710 0.929 1.000 0.900 CB 1.567 11 residues pruned to eliminate duplicates Z: 15 32.816 2.103 0.769 0.899 1.000 0.786 CB 1.685 15 residues pruned to eliminate duplicates Z: 28 42.550 2.214 0.566 0.938 1.000 0.926 CB 1.644 28 residues pruned to eliminate duplicates Z: 19 27.140 2.192 0.548 0.783 0.889 0.833 CB 1.654 19 residues pruned to eliminate duplicates Z: 19 15.489 2.141 0.354 0.586 0.889 0.667 CB 1.305 19 residues pruned to eliminate duplicates Z: 19 42.331 2.270 0.822 0.921 1.000 0.833 CA 1.698 19 residues pruned to eliminate duplicates Z: 13 31.673 2.271 0.605 0.923 1.000 0.917 CB 1.764 13 residues pruned to eliminate duplicates Z: 12 23.000 2.164 0.544 0.866 1.000 0.455 CB 1.519 12 residues pruned to eliminate duplicates Z: 12 30.458 2.346 0.583 0.911 1.000 1.000 CB 1.753 12 residues pruned to eliminate duplicates Z: 6 4.087 1.914 -0.044 0.794 0.800 0.600 CB 0.965 6 residues pruned to eliminate duplicates Z: 26 42.319 2.272 0.542 0.948 1.000 0.960 CB 1.668 26 residues pruned to eliminate duplicates Z: 20 10.338 2.167 0.459 0.396 0.789 0.421 CB 1.060 Z: 14 33.202 2.231 0.843 0.925 0.923 0.846 CB 1.703 14 residues pruned to eliminate duplicates Z: 21 24.508 2.064 0.564 0.812 0.900 0.700 CB 1.438 21 residues pruned to eliminate duplicates Z: 52 40.927 2.217 0.567 0.654 0.922 0.784 CB 1.552 52 residues pruned to eliminate duplicates Z: 12 23.810 2.287 0.565 0.823 1.000 0.818 CA 1.515 12 residues pruned to eliminate duplicates Z: 9 10.259 2.060 0.090 0.654 0.875 0.500 CA 1.601 Z: 27 58.366 2.289 1.109 0.962 1.000 0.731 CB 1.622 27 residues pruned to eliminate duplicates Z: 54 38.598 2.062 0.797 0.626 0.943 0.623 CB 1.347 54 residues pruned to eliminate duplicates Z: 26 57.091 2.327 0.960 0.963 1.000 0.720 CB 1.711 26 residues pruned to eliminate duplicates Z: 69 49.261 2.206 0.745 0.616 0.897 0.544 CB 1.549 69 residues pruned to eliminate duplicates Z: 46 52.797 2.325 0.719 0.679 1.000 0.711 CB 1.670 46 residues pruned to eliminate duplicates Z: 17 17.095 2.262 0.741 0.520 0.875 0.500 CB 1.216 20 residues pruned to eliminate duplicates Z: 101 69.731 2.351 0.776 0.594 0.950 0.610 CB 1.606 101 residues pruned to eliminate duplicates Z: 19 32.916 2.273 0.455 0.925 1.000 0.944 CA 1.646 19 residues pruned to eliminate duplicates Z: 15 9.335 2.188 0.874 0.496 0.714 0.429 CB 0.855 15 residues pruned to eliminate duplicates Z: 12 33.251 2.155 0.936 0.920 1.000 0.818 CA 1.692 12 residues pruned to eliminate duplicates Z: 27 44.078 2.250 0.607 0.933 1.000 0.846 CB 1.669 27 residues pruned to eliminate duplicates Z: 12 28.116 2.199 0.875 0.829 0.909 0.727 CA 1.702 12 residues pruned to eliminate duplicates Z: 7 6.623 2.101 0.269 0.487 1.000 0.833 CB 1.028 7 residues pruned to eliminate duplicates Z: 13 7.048 2.001 0.464 0.404 0.667 0.583 CB 1.152 13 residues pruned to eliminate duplicates Z: 13 12.011 2.188 0.729 0.558 0.750 0.583 CB 1.155 13 residues pruned to eliminate duplicates Z: 9 14.083 2.004 0.359 0.784 0.875 0.750 CA 1.628 9 residues pruned to eliminate duplicates Z: 28 18.195 2.158 0.711 0.438 0.815 0.630 CB 1.241 26 residues pruned to eliminate duplicates Z: 7 15.918 2.373 0.336 0.726 1.000 0.667 CB 1.671 7 residues pruned to eliminate duplicates Z: 26 39.764 2.241 0.526 0.941 1.000 0.960 CB 1.614 26 residues pruned to eliminate duplicates Z: 12 22.255 2.240 0.474 0.838 0.909 0.909 CB 1.671 12 residues pruned to eliminate duplicates Z: 15 34.647 2.135 0.978 0.934 0.929 0.786 CB 1.647 15 residues pruned to eliminate duplicates Z: 104 75.946 2.351 0.678 0.665 0.942 0.738 CB 1.729 104 residues pruned to eliminate duplicates Z: 34 18.175 1.977 0.589 0.527 0.788 0.485 CB 1.245 28 residues pruned to eliminate duplicates Z: 12 11.375 1.603 0.486 0.898 1.000 0.636 CB 1.030 Z: 26 39.656 2.220 0.876 0.686 0.960 0.640 CB 1.672 26 residues pruned to eliminate duplicates Z: 18 18.857 2.144 0.801 0.504 0.882 0.471 CB 1.336 18 residues pruned to eliminate duplicates Z: 111 72.388 2.350 0.710 0.641 0.909 0.682 CB 1.657 111 residues pruned to eliminate duplicates Z: 67 65.991 2.422 0.765 0.612 0.955 0.667 CB 1.791 68 residues pruned to eliminate duplicates Z: 55 45.025 2.101 0.751 0.653 0.981 0.593 CB 1.472 55 residues pruned to eliminate duplicates Z: 46 43.637 2.254 0.605 0.646 0.911 0.756 CB 1.723 46 residues pruned to eliminate duplicates Z: 30 25.607 2.165 0.715 0.529 0.862 0.586 CB 1.444 56 residues pruned to eliminate duplicates Z: 48 48.481 2.317 0.667 0.617 0.979 0.809 CB 1.675 48 residues pruned to eliminate duplicates Z: 12 14.163 1.647 0.717 0.909 1.000 0.545 CB 1.072 Z: 9 13.848 1.845 0.429 0.842 0.875 0.875 CB 1.582 9 residues pruned to eliminate duplicates Z: 11 11.186 1.989 0.693 0.464 0.800 0.400 CB 1.362 11 residues pruned to eliminate duplicates Z: 9 19.543 2.266 0.442 0.797 1.000 0.875 CB 1.631 Z: 13 36.188 2.263 0.793 0.928 1.000 1.000 CB 1.804 13 residues pruned to eliminate duplicates Z: 14 10.775 1.855 0.459 0.505 0.846 0.538 CB 1.299 14 residues pruned to eliminate duplicates Z: 9 20.514 2.234 0.896 0.804 0.875 0.500 CB 1.501 9 residues pruned to eliminate duplicates Z: 16 16.197 2.358 0.788 0.443 0.867 0.600 CB 1.214 16 residues pruned to eliminate duplicates Z: 25 10.439 1.978 0.506 0.322 0.792 0.417 CB 1.099 25 residues pruned to eliminate duplicates Z: 27 43.729 2.319 0.808 0.681 0.962 0.885 CB 1.800 27 residues pruned to eliminate duplicates Z: 43 38.261 2.263 0.367 0.656 0.976 0.786 CB 1.690 43 residues pruned to eliminate duplicates Z: 6 7.230 1.568 0.320 0.848 1.000 0.800 CB 1.160 6 residues pruned to eliminate duplicates Z: 12 11.343 1.619 0.499 0.879 1.000 0.727 CB 1.022 12 residues pruned to eliminate duplicates Z: 22 41.450 2.268 0.701 0.942 1.000 0.810 CB 1.626 22 residues pruned to eliminate duplicates Z: 111 76.904 2.336 0.745 0.650 0.936 0.627 CB 1.670 111 residues pruned to eliminate duplicates Z: 7 3.453 1.818 0.878 0.266 0.500 0.333 CB 1.078 Z: 6 6.546 2.055 0.311 0.436 0.800 0.200 CA 1.451 6 residues pruned to eliminate duplicates Z: 7 6.893 2.022 0.231 0.539 0.833 0.833 CB 1.305 7 residues pruned to eliminate duplicates Z: 15 28.833 2.007 0.905 0.930 1.000 0.571 CB 1.410 14 residues pruned to eliminate duplicates Z: 50 44.730 2.207 0.812 0.652 0.918 0.612 CB 1.510 50 residues pruned to eliminate duplicates Z: 6 5.769 2.143 -0.202 0.818 0.800 0.600 CB 1.431 6 residues pruned to eliminate duplicates Z: 15 35.968 2.148 0.935 0.941 1.000 0.786 CB 1.605 15 residues pruned to eliminate duplicates Z: 58 57.778 2.347 0.716 0.669 0.947 0.772 CB 1.716 58 residues pruned to eliminate duplicates Z: 17 6.791 1.877 0.472 0.278 0.688 0.375 CB 1.149 17 residues pruned to eliminate duplicates Z: 12 13.494 1.647 0.667 0.896 1.000 0.727 CB 1.061 12 residues pruned to eliminate duplicates Z: 14 43.629 2.249 1.130 0.932 1.000 0.846 CA 1.764 14 residues pruned to eliminate duplicates Z: 7 10.068 1.990 0.093 0.735 1.000 0.667 CB 1.531 7 residues pruned to eliminate duplicates Z: 59 60.693 2.388 0.718 0.651 0.948 0.707 CB 1.780 59 residues pruned to eliminate duplicates Z: 20 49.559 2.346 1.089 0.815 0.947 0.684 CB 1.862 20 residues pruned to eliminate duplicates Z: 6 9.573 1.784 0.446 0.679 1.000 0.600 CA 1.408 6 residues pruned to eliminate duplicates Z: 6 4.033 1.521 0.771 0.382 0.800 0.400 CB 0.950 6 residues pruned to eliminate duplicates Z: 28 41.423 2.259 0.785 0.632 1.000 0.741 CB 1.746 28 residues pruned to eliminate duplicates Z: 15 39.105 2.125 1.147 0.908 1.000 0.714 CB 1.626 15 residues pruned to eliminate duplicates Z: 30 31.832 2.165 0.519 0.638 0.966 0.793 CB 1.635 30 residues pruned to eliminate duplicates Z: 10 7.093 2.164 -0.167 0.625 1.000 0.556 CB 1.167 Z: 11 28.443 2.260 0.759 0.883 1.000 0.900 CB 1.637 11 residues pruned to eliminate duplicates Z: 12 12.052 1.628 0.526 0.892 1.000 0.727 CB 1.051 12 residues pruned to eliminate duplicates Z: 41 42.279 2.381 0.495 0.675 0.950 0.800 CB 1.682 51 residues pruned to eliminate duplicates Z: 12 8.351 2.076 0.363 0.491 0.727 0.636 CB 1.234 12 residues pruned to eliminate duplicates Z: 29 17.400 2.183 0.631 0.399 0.821 0.536 CB 1.251 38 residues pruned to eliminate duplicates Z: 15 10.407 2.291 0.467 0.410 0.786 0.643 CB 1.158 15 residues pruned to eliminate duplicates Z: 8 8.181 2.083 0.649 0.407 0.857 0.714 CB 1.158 8 residues pruned to eliminate duplicates Z: 96 74.901 2.368 0.681 0.691 0.937 0.716 CB 1.731 96 residues pruned to eliminate duplicates Z: 10 29.866 2.365 1.090 0.882 0.889 0.667 CB 1.640 10 residues pruned to eliminate duplicates Z: 6 2.474 1.606 -0.106 0.632 1.000 0.400 CB 0.681 Z: 6 9.590 1.889 0.693 0.638 0.800 0.800 CB 1.473 6 residues pruned to eliminate duplicates Z: 20 29.518 2.326 0.628 0.509 1.000 0.684 CA 1.773 20 residues pruned to eliminate duplicates Z: 97 75.694 2.365 0.829 0.629 0.948 0.635 CB 1.669 97 residues pruned to eliminate duplicates Z: 50 34.848 2.059 0.617 0.624 0.939 0.551 CB 1.417 62 residues pruned to eliminate duplicates Z: 41 37.024 2.223 0.594 0.631 0.950 0.675 CB 1.537 41 residues pruned to eliminate duplicates Z: 12 21.889 1.876 0.856 0.819 1.000 0.909 CA 1.437 12 residues pruned to eliminate duplicates Z: 11 9.725 1.660 0.144 0.906 1.000 0.900 CB 1.151 Z: 14 41.289 2.165 1.040 0.922 1.000 0.769 CB 1.823 14 residues pruned to eliminate duplicates Z: 11 12.419 1.658 0.545 0.920 1.000 0.600 CB 1.080 11 residues pruned to eliminate duplicates Z: 9 13.858 1.937 0.539 0.789 1.000 0.875 CB 1.275 9 residues pruned to eliminate duplicates Z: 8 9.913 1.969 0.368 0.753 0.857 0.857 CA 1.295 8 residues pruned to eliminate duplicates Z: 13 19.404 2.345 0.658 0.447 0.917 0.750 CB 1.660 13 residues pruned to eliminate duplicates Z: 10 37.462 2.452 0.947 0.912 1.000 0.667 CB 1.853 10 residues pruned to eliminate duplicates Z: 53 61.481 2.345 0.790 0.720 0.981 0.731 CB 1.698 53 residues pruned to eliminate duplicates Z: 37 37.311 2.237 0.972 0.546 0.861 0.556 CB 1.566 37 residues pruned to eliminate duplicates Z: 30 37.166 2.217 0.790 0.642 0.966 0.793 CB 1.578 30 residues pruned to eliminate duplicates Z: 11 17.872 2.044 0.396 0.811 0.900 0.800 CA 1.679 11 residues pruned to eliminate duplicates Z: 6 3.545 1.651 0.269 0.435 0.800 0.800 CB 1.012 Z: 11 15.997 1.698 0.745 0.760 1.000 0.600 CA 1.355 11 residues pruned to eliminate duplicates Z: 8 7.359 1.656 0.404 0.394 1.000 0.571 CB 1.339 Z: 12 31.759 2.228 1.002 0.869 1.000 0.818 CA 1.568 12 residues pruned to eliminate duplicates Z: 17 55.049 2.454 1.244 0.933 0.938 0.562 CB 1.861 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 27 19.046 2.210 0.645 0.457 0.846 0.500 CB 1.269 27 residues pruned to eliminate duplicates Z: 28 22.205 2.255 0.841 0.436 0.852 0.556 CB 1.291 28 residues pruned to eliminate duplicates Z: 29 22.564 2.209 0.739 0.474 0.893 0.643 CB 1.276 29 residues pruned to eliminate duplicates Z: 28 18.302 2.179 0.555 0.460 0.889 0.556 CB 1.219 28 residues pruned to eliminate duplicates Z: 23 13.640 2.165 0.760 0.391 0.727 0.364 CB 1.178 23 residues pruned to eliminate duplicates Z: 26 19.579 2.308 0.660 0.462 0.840 0.480 CB 1.265 26 residues pruned to eliminate duplicates Z: 23 15.915 2.138 0.821 0.381 0.864 0.500 CB 1.145 23 residues pruned to eliminate duplicates Z: 29 18.799 2.203 0.649 0.429 0.857 0.500 CB 1.228 29 residues pruned to eliminate duplicates Z: 29 22.731 2.243 0.665 0.478 0.893 0.464 CB 1.317 29 residues pruned to eliminate duplicates Z: 26 24.220 2.331 0.762 0.482 0.880 0.560 CB 1.366 26 residues pruned to eliminate duplicates Z: 27 14.009 2.175 0.554 0.374 0.846 0.577 CB 1.099 27 residues pruned to eliminate duplicates Z: 30 20.428 2.154 0.670 0.454 0.897 0.517 CB 1.233 30 residues pruned to eliminate duplicates Z: 28 21.200 2.171 0.928 0.443 0.852 0.630 CB 1.213 28 residues pruned to eliminate duplicates Z: 27 17.177 2.279 0.563 0.417 0.769 0.538 CB 1.341 27 residues pruned to eliminate duplicates Z: 8 7.833 2.117 0.181 0.502 0.714 0.571 CA 1.655 Z: 6 6.080 1.800 0.571 0.411 1.000 0.800 CA 1.055 6 residues pruned to eliminate duplicates Z: 15 9.953 1.571 0.426 0.665 0.929 0.643 CB 1.097 11 residues pruned to eliminate duplicates Z: 11 8.979 1.651 0.345 0.876 0.900 0.600 CB 1.032 11 residues pruned to eliminate duplicates Z: 13 9.398 1.669 0.451 0.745 0.833 0.500 CB 1.080 13 residues pruned to eliminate duplicates Z: 11 10.922 1.737 0.670 0.849 0.900 0.400 CB 0.980 11 residues pruned to eliminate duplicates Z: 12 8.626 1.537 0.627 0.728 1.000 0.455 CB 0.847 12 residues pruned to eliminate duplicates Z: 10 11.466 1.770 0.437 0.910 0.889 0.556 CB 1.199 10 residues pruned to eliminate duplicates Z: 13 10.789 1.747 0.404 0.683 1.000 0.500 CB 1.073 13 residues pruned to eliminate duplicates Z: 53 37.007 2.186 0.489 0.645 0.885 0.692 CB 1.557 53 residues pruned to eliminate duplicates Z: 49 21.379 1.898 0.577 0.526 0.896 0.500 CB 1.122 49 residues pruned to eliminate duplicates Z: 27 11.727 1.903 0.412 0.503 0.692 0.423 CB 1.233 27 residues pruned to eliminate duplicates Z: 50 35.435 2.113 0.607 0.604 0.918 0.633 CB 1.470 50 residues pruned to eliminate duplicates Z: 44 32.211 2.241 0.345 0.571 0.930 0.674 CB 1.637 44 residues pruned to eliminate duplicates Z: 44 41.227 2.253 0.546 0.649 0.953 0.814 CB 1.648 44 residues pruned to eliminate duplicates Z: 52 47.780 2.249 0.633 0.658 0.961 0.706 CB 1.637 71 residues pruned to eliminate duplicates Z: 6 5.884 1.740 0.826 0.411 1.000 0.600 CA 0.909 6 residues pruned to eliminate duplicates Z: 38 49.617 2.361 0.651 0.689 0.973 0.757 CB 1.809 38 residues pruned to eliminate duplicates Z: 18 24.875 2.272 0.720 0.660 0.941 0.765 CB 1.415 18 residues pruned to eliminate duplicates Z: 80 41.617 2.088 0.565 0.601 0.924 0.671 CB 1.408 58 residues pruned to eliminate duplicates Z: 8 27.622 2.510 0.785 0.872 0.857 0.429 CB 1.982 8 residues pruned to eliminate duplicates Z: 27 22.381 2.029 0.735 0.650 0.846 0.462 CB 1.281 27 residues pruned to eliminate duplicates Z: 20 19.668 2.196 0.572 0.656 0.895 0.421 CB 1.264 20 residues pruned to eliminate duplicates Z: 37 44.849 2.373 0.602 0.629 0.972 0.833 CB 1.791 37 residues pruned to eliminate duplicates Z: 44 42.064 2.310 0.577 0.591 0.953 0.674 CB 1.692 52 residues pruned to eliminate duplicates Z: 41 45.218 2.331 0.673 0.634 1.000 0.725 CB 1.618 41 residues pruned to eliminate duplicates Z: 35 34.624 2.291 0.643 0.562 0.912 0.676 CB 1.629 35 residues pruned to eliminate duplicates Z: 42 45.331 2.310 0.674 0.658 0.976 0.780 CB 1.621 42 residues pruned to eliminate duplicates Z: 29 35.324 2.249 0.609 0.621 0.929 0.786 CA 1.772 29 residues pruned to eliminate duplicates Z: 54 43.687 2.193 0.670 0.702 0.943 0.642 CB 1.445 54 residues pruned to eliminate duplicates Z: 43 45.228 2.287 0.793 0.646 0.929 0.643 CB 1.599 43 residues pruned to eliminate duplicates Z: 89 65.506 2.270 0.734 0.631 0.943 0.614 CB 1.663 89 residues pruned to eliminate duplicates Z: 67 38.653 2.088 0.640 0.611 0.879 0.561 CB 1.422 67 residues pruned to eliminate duplicates Z: 43 46.564 2.315 0.685 0.646 0.976 0.738 CB 1.648 43 residues pruned to eliminate duplicates Z: 26 43.414 2.364 0.719 0.668 1.000 0.840 CB 1.830 26 residues pruned to eliminate duplicates Z: 54 43.928 2.141 0.804 0.651 0.943 0.623 CB 1.440 54 residues pruned to eliminate duplicates Z: 29 39.483 2.246 0.722 0.634 0.964 0.750 CB 1.764 29 residues pruned to eliminate duplicates Z: 29 40.605 2.230 0.777 0.650 0.964 0.714 CB 1.746 29 residues pruned to eliminate duplicates Z: 36 53.407 2.385 0.841 0.666 1.000 0.743 CB 1.763 36 residues pruned to eliminate duplicates Z: 42 48.048 2.326 0.826 0.633 0.976 0.537 CB 1.599 42 residues pruned to eliminate duplicates Z: 51 47.004 2.206 0.758 0.691 0.960 0.640 CB 1.499 51 residues pruned to eliminate duplicates Z: 38 45.217 2.292 0.811 0.618 0.919 0.595 CB 1.743 38 residues pruned to eliminate duplicates Z: 43 48.131 2.285 0.856 0.625 0.976 0.619 CB 1.595 43 residues pruned to eliminate duplicates Z: 108 64.677 2.207 0.741 0.637 0.935 0.626 CB 1.531 108 residues pruned to eliminate duplicates Z: 43 49.636 2.306 0.831 0.667 0.952 0.762 CB 1.632 43 residues pruned to eliminate duplicates Z: 55 46.019 2.159 0.749 0.677 0.944 0.537 CB 1.491 55 residues pruned to eliminate duplicates Z: 28 43.859 2.247 0.943 0.641 0.963 0.778 CB 1.760 28 residues pruned to eliminate duplicates Z: 152 84.350 2.341 0.689 0.623 0.934 0.715 CB 1.655 152 residues pruned to eliminate duplicates Z: 44 45.417 2.299 0.780 0.669 0.953 0.791 CB 1.518 44 residues pruned to eliminate duplicates Z: 106 71.260 2.322 0.782 0.623 0.914 0.733 CB 1.637 106 residues pruned to eliminate duplicates Z: 155 86.536 2.339 0.730 0.637 0.935 0.695 CB 1.622 155 residues pruned to eliminate duplicates Z: 155 88.480 2.343 0.714 0.639 0.955 0.708 CB 1.633 155 residues pruned to eliminate duplicates Z: 140 83.723 2.327 0.714 0.632 0.942 0.691 CB 1.669 140 residues pruned to eliminate duplicates Z: 19 9.676 2.104 0.440 0.342 0.722 0.556 CB 1.238 19 residues pruned to eliminate duplicates Z: 114 69.114 2.320 0.638 0.625 0.920 0.717 CB 1.653 114 residues pruned to eliminate duplicates Z: 68 50.446 2.286 0.645 0.617 0.940 0.657 CB 1.560 68 residues pruned to eliminate duplicates Z: 14 9.430 2.023 0.486 0.341 0.846 0.538 CB 1.223 13 residues pruned to eliminate duplicates Z: 6 3.454 1.628 0.669 0.597 0.400 0.200 C 1.296 6 residues pruned to eliminate duplicates Z: 50 38.521 2.245 0.535 0.621 0.878 0.714 CB 1.622 50 residues pruned to eliminate duplicates Z: 150 82.125 2.331 0.740 0.619 0.893 0.664 CB 1.661 150 residues pruned to eliminate duplicates Z: 111 76.230 2.353 0.731 0.637 0.927 0.709 CB 1.693 111 residues pruned to eliminate duplicates Z: 38 45.291 2.320 0.644 0.702 0.919 0.730 CB 1.767 38 residues pruned to eliminate duplicates Z: 69 49.968 2.293 0.693 0.611 0.882 0.647 CB 1.593 69 residues pruned to eliminate duplicates Z: 59 57.848 2.357 0.721 0.674 0.931 0.638 CB 1.714 59 residues pruned to eliminate duplicates Z: 52 48.908 2.269 0.678 0.644 0.980 0.667 CB 1.604 52 residues pruned to eliminate duplicates Z: 41 38.974 2.223 0.667 0.680 0.925 0.700 CB 1.524 41 residues pruned to eliminate duplicates Z: 53 45.376 2.276 0.672 0.610 0.942 0.635 CB 1.581 53 residues pruned to eliminate duplicates Z: 114 72.070 2.321 0.696 0.620 0.929 0.664 CB 1.656 114 residues pruned to eliminate duplicates Z: 113 73.697 2.340 0.695 0.629 0.938 0.625 CB 1.659 113 residues pruned to eliminate duplicates Z: 53 45.197 2.257 0.754 0.623 0.923 0.692 CB 1.528 53 residues pruned to eliminate duplicates Z: 105 73.006 2.333 0.696 0.657 0.933 0.683 CB 1.676 105 residues pruned to eliminate duplicates Z: 66 54.579 2.323 0.653 0.633 0.938 0.631 CB 1.658 66 residues pruned to eliminate duplicates Z: 112 68.527 2.339 0.672 0.609 0.919 0.622 CB 1.632 112 residues pruned to eliminate duplicates Z: 52 46.603 2.250 0.671 0.654 0.941 0.627 CB 1.599 52 residues pruned to eliminate duplicates Z: 112 75.029 2.345 0.735 0.632 0.937 0.685 CB 1.650 112 residues pruned to eliminate duplicates Z: 105 81.576 2.360 0.777 0.657 0.962 0.683 CB 1.715 105 residues pruned to eliminate duplicates Z: 71 50.042 2.272 0.691 0.601 0.929 0.643 CB 1.522 71 residues pruned to eliminate duplicates Z: 53 45.461 2.255 0.765 0.625 0.923 0.500 CB 1.525 53 residues pruned to eliminate duplicates Z: 27 48.585 2.216 1.047 0.924 0.962 0.538 CB 1.534 27 residues pruned to eliminate duplicates Z: 53 48.542 2.260 0.760 0.645 0.942 0.500 CB 1.569 53 residues pruned to eliminate duplicates Z: 26 47.067 2.301 0.901 0.944 0.920 0.720 CB 1.620 26 residues pruned to eliminate duplicates Z: 99 62.073 2.277 0.730 0.591 0.929 0.653 CB 1.571 99 residues pruned to eliminate duplicates Z: 77 60.563 2.321 0.733 0.613 0.961 0.566 CB 1.617 77 residues pruned to eliminate duplicates Z: 113 78.648 2.300 0.831 0.632 0.946 0.607 CB 1.648 114 residues pruned to eliminate duplicates Z: 27 43.108 2.273 0.922 0.909 0.962 0.500 CB 1.428 27 residues pruned to eliminate duplicates Z: 104 83.555 2.359 0.855 0.665 0.951 0.670 CB 1.697 104 residues pruned to eliminate duplicates Z: 141 82.904 2.327 0.752 0.635 0.936 0.700 CB 1.618 141 residues pruned to eliminate duplicates Z: 65 53.643 2.253 0.803 0.615 0.906 0.594 CB 1.633 65 residues pruned to eliminate duplicates Z: 100 66.705 2.297 0.786 0.614 0.899 0.636 CB 1.632 100 residues pruned to eliminate duplicates Z: 103 83.333 2.374 0.845 0.658 0.951 0.637 CB 1.711 103 residues pruned to eliminate duplicates Z: 153 92.937 2.333 0.864 0.628 0.941 0.618 CB 1.633 152 residues pruned to eliminate duplicates Z: 6 6.285 1.602 0.761 0.711 1.000 0.400 CA 0.822 6 residues pruned to eliminate duplicates Z: 67 57.888 2.328 0.800 0.635 0.924 0.667 CB 1.622 67 residues pruned to eliminate duplicates Z: 8 8.908 1.868 -0.011 0.766 1.000 0.286 CB 1.439 8 residues pruned to eliminate duplicates Z: 54 47.928 2.290 0.785 0.613 0.906 0.679 CB 1.597 54 residues pruned to eliminate duplicates Z: 67 58.501 2.301 0.894 0.648 0.894 0.652 CB 1.610 67 residues pruned to eliminate duplicates Z: 157 88.454 2.316 0.783 0.631 0.936 0.628 CB 1.620 157 residues pruned to eliminate duplicates Z: 72 55.062 2.307 0.784 0.616 0.915 0.620 CB 1.554 72 residues pruned to eliminate duplicates Z: 110 77.089 2.353 0.733 0.633 0.954 0.633 CB 1.674 111 residues pruned to eliminate duplicates Z: 12 23.724 2.420 0.499 0.725 0.909 0.636 CA 1.771 12 residues pruned to eliminate duplicates Z: 112 81.155 2.341 0.832 0.631 0.955 0.631 CB 1.662 112 residues pruned to eliminate duplicates Z: 99 78.316 2.371 0.757 0.671 0.949 0.643 CB 1.710 99 residues pruned to eliminate duplicates Z: 111 78.430 2.337 0.794 0.640 0.945 0.582 CB 1.654 111 residues pruned to eliminate duplicates Z: 111 81.889 2.349 0.809 0.643 0.955 0.618 CB 1.684 111 residues pruned to eliminate duplicates Z: 66 54.532 2.318 0.718 0.641 0.923 0.585 CB 1.613 66 residues pruned to eliminate duplicates Z: 19 22.339 2.208 0.717 0.520 0.944 0.444 CB 1.442 19 residues pruned to eliminate duplicates Z: 111 71.116 2.323 0.734 0.620 0.918 0.627 CB 1.638 111 residues pruned to eliminate duplicates Z: 98 80.607 2.366 0.800 0.676 0.959 0.608 CB 1.704 98 residues pruned to eliminate duplicates Z: 104 79.224 2.357 0.765 0.651 0.951 0.699 CB 1.713 104 residues pruned to eliminate duplicates Z: 141 84.016 2.336 0.747 0.623 0.943 0.657 CB 1.643 141 residues pruned to eliminate duplicates Z: 99 74.354 2.367 0.679 0.663 0.949 0.612 CB 1.713 99 residues pruned to eliminate duplicates Z: 101 78.376 2.338 0.795 0.650 0.960 0.590 CB 1.692 101 residues pruned to eliminate duplicates Z: 47 51.682 2.315 0.657 0.644 0.978 0.717 CB 1.774 47 residues pruned to eliminate duplicates Z: 47 54.814 2.350 0.675 0.652 1.000 0.717 CB 1.783 47 residues pruned to eliminate duplicates Z: 46 58.795 2.366 0.814 0.659 1.000 0.733 CB 1.761 46 residues pruned to eliminate duplicates Z: 47 51.886 2.325 0.780 0.653 0.957 0.717 CB 1.676 47 residues pruned to eliminate duplicates Z: 110 81.317 2.354 0.794 0.643 0.972 0.615 CB 1.660 110 residues pruned to eliminate duplicates Z: 50 54.554 2.283 0.769 0.633 1.000 0.673 CB 1.703 50 residues pruned to eliminate duplicates Z: 104 79.566 2.346 0.828 0.638 0.961 0.670 CB 1.671 104 residues pruned to eliminate duplicates Z: 47 54.412 2.327 0.773 0.640 1.000 0.761 CB 1.707 47 residues pruned to eliminate duplicates Z: 46 56.138 2.348 0.806 0.670 1.000 0.756 CB 1.686 45 residues pruned to eliminate duplicates Z: 9 15.091 2.010 0.385 0.719 1.000 0.500 CA 1.572 9 residues pruned to eliminate duplicates Z: 47 57.228 2.340 0.821 0.644 1.000 0.761 CB 1.731 47 residues pruned to eliminate duplicates Z: 47 58.084 2.339 0.852 0.652 0.978 0.761 CB 1.755 47 residues pruned to eliminate duplicates Z: 47 56.216 2.344 0.738 0.654 1.000 0.804 CB 1.763 47 residues pruned to eliminate duplicates Z: 46 50.853 2.357 0.653 0.654 0.978 0.756 CB 1.725 46 residues pruned to eliminate duplicates Z: 103 79.726 2.355 0.775 0.671 0.941 0.686 CB 1.713 103 residues pruned to eliminate duplicates Z: 107 74.619 2.330 0.807 0.605 0.953 0.613 CB 1.635 107 residues pruned to eliminate duplicates Z: 48 55.071 2.305 0.860 0.637 0.957 0.681 CB 1.722 48 residues pruned to eliminate duplicates Z: 10 40.429 2.504 1.008 0.892 1.000 0.333 CB 1.925 10 residues pruned to eliminate duplicates Z: 49 57.422 2.310 0.898 0.628 0.979 0.771 CB 1.712 49 residues pruned to eliminate duplicates Z: 12 30.506 2.268 0.831 0.917 1.000 0.727 CB 1.562 12 residues pruned to eliminate duplicates Z: 48 56.768 2.322 0.825 0.651 1.000 0.745 CB 1.698 48 residues pruned to eliminate duplicates Z: 47 56.211 2.339 0.742 0.655 1.000 0.761 CB 1.761 47 residues pruned to eliminate duplicates Z: 119 72.565 2.301 0.792 0.609 0.924 0.627 CB 1.581 119 residues pruned to eliminate duplicates Z: 47 54.802 2.338 0.824 0.649 0.957 0.717 CB 1.724 47 residues pruned to eliminate duplicates Z: 60 61.132 2.376 0.809 0.626 0.966 0.627 CB 1.703 60 residues pruned to eliminate duplicates Z: 48 53.297 2.329 0.777 0.636 0.979 0.723 CB 1.689 48 residues pruned to eliminate duplicates Z: 13 32.297 2.391 0.961 0.719 0.917 0.500 CB 1.779 13 residues pruned to eliminate duplicates Z: 46 60.245 2.359 0.968 0.652 0.978 0.689 CB 1.717 46 residues pruned to eliminate duplicates Z: 25 37.206 2.219 0.738 0.763 0.917 0.667 CB 1.701 25 residues pruned to eliminate duplicates Z: 113 73.023 2.298 0.871 0.582 0.946 0.580 CB 1.568 113 residues pruned to eliminate duplicates Z: 47 53.055 2.347 0.750 0.652 1.000 0.739 CB 1.652 47 residues pruned to eliminate duplicates Z: 28 48.925 2.343 0.869 0.783 0.963 0.778 CB 1.740 28 residues pruned to eliminate duplicates Z: 104 81.563 2.355 0.862 0.662 0.951 0.660 CB 1.657 104 residues pruned to eliminate duplicates Z: 46 51.970 2.352 0.731 0.667 0.978 0.622 CB 1.668 46 residues pruned to eliminate duplicates Z: 105 82.453 2.333 0.913 0.659 0.942 0.615 CB 1.659 105 residues pruned to eliminate duplicates Z: 47 57.092 2.340 0.851 0.668 1.000 0.674 CB 1.664 47 residues pruned to eliminate duplicates Z: 107 65.445 2.259 0.774 0.588 0.934 0.651 CB 1.561 107 residues pruned to eliminate duplicates Z: 107 72.669 2.313 0.825 0.589 0.953 0.594 CB 1.612 107 residues pruned to eliminate duplicates Z: 15 35.934 2.086 1.100 0.906 1.000 0.714 CB 1.559 15 residues pruned to eliminate duplicates Z: 46 56.945 2.360 0.872 0.649 1.000 0.667 CB 1.672 46 residues pruned to eliminate duplicates Z: 48 47.243 2.296 0.861 0.639 0.915 0.702 CB 1.548 48 residues pruned to eliminate duplicates Z: 46 58.422 2.372 0.888 0.650 1.000 0.689 CB 1.691 46 residues pruned to eliminate duplicates 174 residues left after pruning, divided into chains as follows: A: 7 B: 167 CC for partial structure against native data = 37.91 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.475, Connect. = 0.765 for dens.mod. cycle 1 = 0.300, Contrast = 0.541, Connect. = 0.787 for dens.mod. cycle 2 = 0.300, Contrast = 0.647, Connect. = 0.814 for dens.mod. cycle 3 = 0.300, Contrast = 0.664, Connect. = 0.817 for dens.mod. cycle 4 = 0.300, Contrast = 0.683, Connect. = 0.819 for dens.mod. cycle 5 = 0.300, Contrast = 0.694, Connect. = 0.821 for dens.mod. cycle 6 = 0.300, Contrast = 0.705, Connect. = 0.822 for dens.mod. cycle 7 = 0.300, Contrast = 0.712, Connect. = 0.823 for dens.mod. cycle 8 = 0.300, Contrast = 0.718, Connect. = 0.825 for dens.mod. cycle 9 = 0.300, Contrast = 0.722, Connect. = 0.825 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.66 - 2.91 - 2.54 - 2.31 - 2.15 - 2.02 - 1.92 - 1.84 - 1.77 - 1.70 0.731 0.745 0.743 0.759 0.762 0.734 0.727 0.688 0.682 0.650 0.887 0.907 0.919 0.925 0.923 0.900 0.889 0.868 0.828 0.783 N 2539 2524 2588 2510 2460 2599 2545 2456 2502 2498 Estimated mean FOM = 0.722 Pseudo-free CC = 74.00 % Best trace (cycle 3 with CC 42.05%) was saved as ./2etj-1.7-parrot-noncs/2etj-1.7-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 2.5 - FFTs and peak-searches 12.2 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 714.2 - Tripeptide search 5500.4 - Chain tracing 0.0 - NCS analysis 7.6 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:16:03 Total time: 6237.67 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 104.5 Used memory is bytes: 20126792