++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:28:58 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: ./2pc1-1.5-parrot-noncs/2pc1-1.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2pc1-1.5-parrot-noncs/2pc1-1.5-parrot-noncs.ins Phases from ./2pc1-1.5-parrot-noncs/2pc1-1.5-parrot-noncs.phi Native data from ./2pc1-1.5-parrot-noncs/2pc1-1.5-parrot-noncs.hkl Listing output to ./2pc1-1.5-parrot-noncs/2pc1-1.5-parrot-noncs.lst Phases output to ./2pc1-1.5-parrot-noncs/2pc1-1.5-parrot-noncs.phs Poly-Ala trace output to ./2pc1-1.5-parrot-noncs/2pc1-1.5-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 1 Allowed origin shift code: 1 27580 Reflections read from file ./2pc1-1.5-parrot-noncs/2pc1-1.5-parrot-noncs.phi 27580 Reflections read from file ./2pc1-1.5-parrot-noncs/2pc1-1.5-parrot-noncs.hkl 27580 Unique data, highest resolution = 1.500 Angstroms Anisotropic scaling: intensities multiplied by -0.000182h^2 -0.000147k^2 +0.000355l^2 +0.000533kl +0.000172hl +0.000130hk 803 Reflections with d > 1.700 and 0 in range 1.700 > d > 1.500 added Density sharpening factor set to 1.50 Fourier grid = 128 x 128 x 82 0.000 <= z <= 1.000 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.660 = 0.299, Contrast = 0.064, Connect. = 0.603 for dens.mod. cycle 1 = 0.300, Contrast = 0.198, Connect. = 0.645 for dens.mod. cycle 2 = 0.300, Contrast = 0.431, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.526, Connect. = 0.812 for dens.mod. cycle 4 = 0.300, Contrast = 0.568, Connect. = 0.827 for dens.mod. cycle 5 = 0.300, Contrast = 0.592, Connect. = 0.835 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.839 for dens.mod. cycle 7 = 0.300, Contrast = 0.619, Connect. = 0.841 for dens.mod. cycle 8 = 0.300, Contrast = 0.627, Connect. = 0.843 for dens.mod. cycle 9 = 0.300, Contrast = 0.632, Connect. = 0.843 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1314 peaks > 0.5 sigma used to seed fragment search Space for about 206 unique residues taking solvent into account 225 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 22.720 2.155 0.547 0.933 1.000 1.000 CB 1.272 B: 12 30.885 2.336 0.834 0.844 0.909 0.909 CB 1.778 C: 13 28.483 2.235 0.764 0.858 0.917 0.917 C 1.676 13 residues pruned to eliminate duplicates D: 13 30.929 2.211 0.660 0.879 1.000 0.917 CB 1.764 13 residues pruned to eliminate duplicates E: 42 42.356 2.173 0.894 0.612 0.951 0.707 CB 1.519 F: 12 30.728 2.288 0.949 0.852 0.909 0.818 CB 1.691 12 residues pruned to eliminate duplicates G: 11 37.728 2.301 1.227 0.810 1.000 1.000 CA 1.778 H: 37 35.719 2.157 0.950 0.610 0.917 0.611 CB 1.391 I: 11 32.254 2.224 1.010 0.846 1.000 1.000 CB 1.696 11 residues pruned to eliminate duplicates J: 12 48.391 2.414 1.255 0.943 1.000 0.818 C 1.858 12 residues pruned to eliminate duplicates K: 12 38.737 2.354 0.966 0.906 1.000 0.909 C 1.795 12 residues pruned to eliminate duplicates L: 11 44.657 2.538 0.938 0.926 1.000 1.000 CB 2.013 11 residues pruned to eliminate duplicates M: 13 38.118 2.206 1.138 0.873 1.000 0.833 CB 1.700 13 residues pruned to eliminate duplicates N: 13 36.171 2.238 1.038 0.872 1.000 0.833 C 1.668 13 residues pruned to eliminate duplicates O: 15 30.048 2.103 1.050 0.925 1.000 0.857 CB 1.307 15 residues pruned to eliminate duplicates P: 12 25.628 2.157 1.600 0.532 0.909 0.727 CB 1.468 12 residues pruned to eliminate duplicates Q: 11 26.640 2.020 0.971 0.929 1.000 0.900 CB 1.481 11 residues pruned to eliminate duplicates R: 35 45.343 2.299 0.889 0.676 0.912 0.735 CB 1.669 40 residues pruned to eliminate duplicates S: 20 40.894 2.165 1.012 0.939 0.947 0.789 CB 1.580 27 residues pruned to eliminate duplicates T: 10 26.681 2.127 0.883 0.913 1.000 0.667 CB 1.571 10 residues pruned to eliminate duplicates U: 24 40.842 2.338 0.959 0.651 0.913 0.696 CB 1.769 14 residues pruned to eliminate duplicates V: 13 42.573 2.212 1.541 0.910 0.917 0.583 C 1.692 13 residues pruned to eliminate duplicates W: 34 33.576 2.140 1.052 0.624 0.939 0.727 CB 1.261 34 residues pruned to eliminate duplicates X: 14 26.956 2.119 1.306 0.461 1.000 0.538 CA 1.593 Y: 10 33.477 2.320 1.141 0.781 1.000 1.000 CA 1.753 10 residues pruned to eliminate duplicates Z: 13 33.530 2.227 0.946 0.876 1.000 0.917 C 1.623 13 residues pruned to eliminate duplicates Z: 11 31.558 2.278 1.020 0.734 1.000 0.900 CB 1.757 11 residues pruned to eliminate duplicates Z: 15 21.388 1.856 1.435 0.512 0.929 0.643 CB 1.346 15 residues pruned to eliminate duplicates Z: 15 23.723 2.094 0.799 0.913 1.000 0.929 CB 1.191 15 residues pruned to eliminate duplicates Z: 13 25.741 2.063 1.253 0.588 0.917 0.667 CB 1.603 13 residues pruned to eliminate duplicates Z: 23 37.149 2.179 0.628 0.878 1.000 0.773 CB 1.620 23 residues pruned to eliminate duplicates Z: 21 37.496 2.133 0.805 0.889 1.000 0.700 CB 1.568 21 residues pruned to eliminate duplicates Z: 15 28.178 2.136 0.974 0.911 1.000 0.929 CB 1.266 15 residues pruned to eliminate duplicates Z: 23 47.691 2.240 0.866 0.903 1.000 0.773 CB 1.734 24 residues pruned to eliminate duplicates Z: 11 19.240 2.059 1.103 0.596 0.900 0.600 CA 1.425 11 residues pruned to eliminate duplicates Z: 25 27.220 2.068 1.017 0.668 0.958 0.792 CB 1.190 25 residues pruned to eliminate duplicates Z: 36 28.736 2.011 1.094 0.617 0.886 0.600 CB 1.167 36 residues pruned to eliminate duplicates Z: 23 43.597 2.193 0.928 0.890 1.000 0.773 CB 1.582 23 residues pruned to eliminate duplicates Z: 23 32.958 2.175 0.647 0.855 0.909 0.818 CB 1.592 23 residues pruned to eliminate duplicates Z: 15 20.395 2.086 0.750 0.918 0.929 0.929 CB 1.134 15 residues pruned to eliminate duplicates Z: 11 31.676 2.264 1.022 0.737 1.000 0.900 CA 1.770 11 residues pruned to eliminate duplicates Z: 28 48.570 2.370 1.273 0.603 0.926 0.556 CB 1.699 28 residues pruned to eliminate duplicates Z: 23 54.614 2.235 1.110 0.920 1.000 0.955 CB 1.739 23 residues pruned to eliminate duplicates Z: 13 17.794 2.071 1.446 0.456 0.833 0.583 CB 1.273 13 residues pruned to eliminate duplicates Z: 24 48.513 2.167 1.042 0.906 1.000 0.739 CB 1.626 24 residues pruned to eliminate duplicates Z: 11 28.226 2.003 1.207 0.920 1.000 0.900 CB 1.421 11 residues pruned to eliminate duplicates Z: 11 39.094 2.303 1.323 0.796 1.000 1.000 CA 1.783 11 residues pruned to eliminate duplicates Z: 19 34.609 2.275 0.483 0.932 1.000 0.944 CB 1.689 19 residues pruned to eliminate duplicates Z: 24 45.761 2.166 1.019 0.885 1.000 0.870 CB 1.576 24 residues pruned to eliminate duplicates Z: 8 10.936 2.129 -0.012 0.769 1.000 0.571 CA 1.549 Z: 20 29.188 2.165 0.416 0.915 1.000 0.947 CB 1.544 20 residues pruned to eliminate duplicates Z: 32 26.573 2.137 0.853 0.374 0.903 0.581 CB 1.526 28 residues pruned to eliminate duplicates Z: 23 39.422 2.198 0.724 0.917 0.955 0.773 CB 1.640 23 residues pruned to eliminate duplicates Z: 41 38.406 2.199 1.082 0.408 0.925 0.600 CB 1.580 40 residues pruned to eliminate duplicates Z: 23 36.894 2.222 0.761 0.862 0.909 0.864 CB 1.624 23 residues pruned to eliminate duplicates Z: 11 22.580 2.188 0.698 0.698 1.000 0.800 CB 1.604 11 residues pruned to eliminate duplicates Z: 24 40.151 2.151 0.707 0.879 1.000 0.783 CB 1.653 24 residues pruned to eliminate duplicates Z: 11 33.421 2.278 1.187 0.715 1.000 1.000 CA 1.746 11 residues pruned to eliminate duplicates Z: 29 47.054 2.369 1.014 0.653 0.929 0.714 CB 1.740 29 residues pruned to eliminate duplicates Z: 7 8.529 2.235 -0.109 0.813 0.833 0.500 CA 1.599 7 residues pruned to eliminate duplicates Z: 19 39.886 2.268 0.672 0.943 1.000 0.889 CB 1.717 19 residues pruned to eliminate duplicates Z: 12 32.512 2.049 1.106 0.937 1.000 0.909 CA 1.580 12 residues pruned to eliminate duplicates Z: 23 48.375 2.189 1.062 0.898 1.000 0.773 CB 1.634 23 residues pruned to eliminate duplicates Z: 24 40.169 2.126 0.907 0.869 0.957 0.739 CB 1.578 24 residues pruned to eliminate duplicates Z: 8 11.740 2.004 0.456 0.685 0.857 0.571 CA 1.497 8 residues pruned to eliminate duplicates Z: 10 24.933 2.245 0.545 0.914 1.000 1.000 CB 1.695 10 residues pruned to eliminate duplicates Z: 14 27.538 2.196 1.020 0.928 1.000 0.923 CB 1.206 14 residues pruned to eliminate duplicates Z: 16 8.893 1.689 0.814 0.412 0.867 0.467 CB 0.948 16 residues pruned to eliminate duplicates Z: 6 16.949 2.122 0.663 0.776 1.000 0.800 CA 1.683 6 residues pruned to eliminate duplicates Z: 11 22.434 2.023 0.760 0.918 1.000 0.900 CB 1.405 11 residues pruned to eliminate duplicates Z: 8 18.654 2.078 0.770 0.908 0.857 0.857 CA 1.588 8 residues pruned to eliminate duplicates Z: 7 7.147 2.113 0.409 0.444 0.667 0.500 CB 1.556 7 residues pruned to eliminate duplicates Z: 28 47.760 2.382 0.974 0.686 0.963 0.778 CB 1.711 28 residues pruned to eliminate duplicates Z: 14 24.651 2.179 0.981 0.919 0.923 0.923 CB 1.210 14 residues pruned to eliminate duplicates Z: 6 6.160 1.571 0.615 0.525 0.800 0.800 CA 1.323 Z: 15 14.858 1.887 0.879 0.507 0.929 0.714 CB 1.197 15 residues pruned to eliminate duplicates Z: 12 25.942 2.019 0.710 0.881 1.000 0.818 CB 1.640 12 residues pruned to eliminate duplicates Z: 14 32.431 2.079 0.960 0.865 1.000 0.692 C 1.616 14 residues pruned to eliminate duplicates Z: 8 14.683 2.098 0.407 0.879 0.857 0.714 CB 1.591 8 residues pruned to eliminate duplicates Z: 12 22.143 2.013 0.656 0.929 1.000 0.909 CB 1.402 12 residues pruned to eliminate duplicates Z: 23 44.066 2.199 1.065 0.899 0.955 0.636 CB 1.550 23 residues pruned to eliminate duplicates Z: 26 25.901 2.237 0.771 0.433 0.920 0.440 CB 1.523 26 residues pruned to eliminate duplicates Z: 27 43.904 2.399 0.836 0.690 0.923 0.808 CB 1.780 28 residues pruned to eliminate duplicates Z: 10 31.386 2.347 1.018 0.702 1.000 0.778 CA 1.838 10 residues pruned to eliminate duplicates Z: 24 17.355 2.070 0.759 0.442 0.783 0.522 CB 1.348 24 residues pruned to eliminate duplicates Z: 10 12.281 1.775 0.556 0.700 0.889 0.667 CB 1.389 10 residues pruned to eliminate duplicates Z: 23 50.249 2.210 1.111 0.909 1.000 0.818 CB 1.630 23 residues pruned to eliminate duplicates Z: 8 12.718 2.057 0.285 0.792 1.000 0.714 CA 1.407 8 residues pruned to eliminate duplicates Z: 24 37.056 2.101 0.739 0.917 0.957 0.739 CB 1.560 24 residues pruned to eliminate duplicates Z: 13 26.601 2.164 0.640 0.825 1.000 0.917 CB 1.634 13 residues pruned to eliminate duplicates Z: 11 31.247 2.237 0.959 0.777 1.000 0.900 CA 1.767 11 residues pruned to eliminate duplicates Z: 29 42.322 2.293 1.005 0.650 0.929 0.714 CB 1.629 22 residues pruned to eliminate duplicates Z: 39 31.647 2.130 0.938 0.401 0.895 0.632 CB 1.543 39 residues pruned to eliminate duplicates Z: 7 6.126 1.501 0.705 0.421 0.833 0.667 N 1.272 7 residues pruned to eliminate duplicates Z: 13 42.022 2.117 1.400 0.937 1.000 0.583 C 1.662 13 residues pruned to eliminate duplicates Z: 6 9.942 2.046 0.369 0.834 0.800 0.600 CA 1.488 6 residues pruned to eliminate duplicates Z: 10 25.303 2.208 1.283 0.533 1.000 0.889 CB 1.620 11 residues pruned to eliminate duplicates Z: 20 30.518 2.127 0.464 0.928 1.000 0.895 CB 1.575 20 residues pruned to eliminate duplicates Z: 40 36.182 2.173 0.789 0.609 0.897 0.718 CB 1.497 40 residues pruned to eliminate duplicates Z: 12 16.075 1.995 0.533 0.849 0.909 0.727 CB 1.292 12 residues pruned to eliminate duplicates Z: 22 20.962 2.122 1.023 0.407 0.762 0.619 CB 1.542 22 residues pruned to eliminate duplicates Z: 25 29.301 1.994 0.525 0.863 0.958 0.792 CB 1.505 25 residues pruned to eliminate duplicates Z: 10 22.823 2.188 1.140 0.513 1.000 0.667 CB 1.604 10 residues pruned to eliminate duplicates Z: 31 28.799 2.167 0.877 0.370 0.933 0.567 CB 1.593 31 residues pruned to eliminate duplicates Z: 17 17.251 2.251 0.559 0.414 0.875 0.438 CB 1.536 17 residues pruned to eliminate duplicates Z: 21 50.755 2.313 1.042 0.923 0.950 0.850 CB 1.777 22 residues pruned to eliminate duplicates Z: 11 16.222 1.961 0.385 0.923 1.000 1.000 CB 1.327 11 residues pruned to eliminate duplicates Z: 23 43.921 2.166 1.099 0.891 0.955 0.864 CB 1.551 23 residues pruned to eliminate duplicates Z: 27 29.777 2.121 1.045 0.669 0.923 0.731 CB 1.247 25 residues pruned to eliminate duplicates Z: 14 13.523 2.127 0.622 0.422 0.769 0.615 CB 1.532 14 residues pruned to eliminate duplicates Z: 27 45.373 2.338 1.115 0.646 0.923 0.731 CB 1.701 27 residues pruned to eliminate duplicates Z: 8 19.566 2.168 0.886 0.876 1.000 0.857 CB 1.315 8 residues pruned to eliminate duplicates Z: 24 33.300 2.040 0.744 0.877 0.957 0.826 CB 1.481 22 residues pruned to eliminate duplicates Z: 21 34.376 2.124 0.534 0.943 1.000 0.850 CB 1.634 21 residues pruned to eliminate duplicates Z: 11 38.638 2.289 1.314 0.838 1.000 1.000 CA 1.725 11 residues pruned to eliminate duplicates Z: 23 34.263 2.244 0.902 0.659 0.955 0.864 CB 1.547 23 residues pruned to eliminate duplicates Z: 13 23.862 2.238 1.190 0.573 0.917 0.750 CB 1.429 13 residues pruned to eliminate duplicates Z: 39 42.194 2.126 1.004 0.697 0.921 0.711 CB 1.457 39 residues pruned to eliminate duplicates Z: 27 21.734 2.210 0.704 0.438 0.769 0.615 CB 1.569 27 residues pruned to eliminate duplicates Z: 20 20.619 2.008 1.065 0.319 0.947 0.526 CB 1.470 20 residues pruned to eliminate duplicates Z: 26 55.441 2.442 1.244 0.696 0.960 0.720 CB 1.763 26 residues pruned to eliminate duplicates Z: 33 36.215 2.151 1.053 0.607 0.969 0.656 CB 1.351 34 residues pruned to eliminate duplicates Z: 12 20.422 2.133 0.980 0.398 1.000 0.636 CB 1.624 12 residues pruned to eliminate duplicates Z: 13 23.863 2.038 0.739 0.845 1.000 0.750 CB 1.445 13 residues pruned to eliminate duplicates Z: 23 44.619 2.350 0.986 0.640 1.000 0.727 CA 1.788 23 residues pruned to eliminate duplicates Z: 14 30.969 2.263 1.098 0.856 1.000 0.923 CB 1.334 15 residues pruned to eliminate duplicates Z: 13 22.492 2.078 1.095 0.535 0.917 0.583 CB 1.572 13 residues pruned to eliminate duplicates Z: 9 5.726 1.771 0.104 0.740 0.625 0.500 CB 1.337 9 residues pruned to eliminate duplicates Z: 19 51.804 2.296 1.150 0.921 1.000 0.667 CB 1.740 21 residues pruned to eliminate duplicates Z: 13 28.338 2.105 1.369 0.522 1.000 0.750 CB 1.605 13 residues pruned to eliminate duplicates Z: 34 39.000 2.175 0.791 0.628 0.939 0.667 CB 1.645 34 residues pruned to eliminate duplicates Z: 22 49.477 2.192 1.055 0.917 1.000 0.714 CB 1.690 22 residues pruned to eliminate duplicates Z: 31 25.711 2.158 0.865 0.378 0.867 0.633 CB 1.532 31 residues pruned to eliminate duplicates Z: 15 30.862 2.143 1.037 0.937 1.000 0.929 CB 1.315 15 residues pruned to eliminate duplicates Z: 15 19.641 2.109 0.581 0.876 0.929 0.857 CB 1.232 15 residues pruned to eliminate duplicates Z: 16 28.725 2.169 0.978 0.874 1.000 0.933 CB 1.259 16 residues pruned to eliminate duplicates Z: 7 14.805 1.764 1.415 0.654 1.000 0.667 CB 1.230 7 residues pruned to eliminate duplicates Z: 40 40.940 2.173 0.887 0.602 0.949 0.615 CB 1.529 40 residues pruned to eliminate duplicates Z: 6 9.692 1.774 0.801 0.634 1.000 0.600 CA 1.197 6 residues pruned to eliminate duplicates Z: 8 8.118 1.681 0.625 0.458 1.000 0.571 C 1.172 8 residues pruned to eliminate duplicates Z: 8 2.954 1.458 0.054 0.345 0.857 0.286 N 1.003 Z: 11 35.845 2.277 1.134 0.825 1.000 1.000 CA 1.760 11 residues pruned to eliminate duplicates Z: 25 34.356 2.175 1.049 0.624 0.917 0.750 CB 1.527 19 residues pruned to eliminate duplicates Z: 6 9.578 2.256 0.179 0.783 0.800 0.600 CA 1.569 6 residues pruned to eliminate duplicates 6 1.977 1.313 0.517 0.524 0.600 0.600 N 0.722 ? Z: 25 19.485 2.052 0.745 0.400 0.833 0.542 CB 1.481 25 residues pruned to eliminate duplicates Z: 28 29.470 2.131 1.243 0.532 0.926 0.630 CB 1.241 28 residues pruned to eliminate duplicates Z: 14 20.582 2.151 0.689 0.920 0.923 0.923 CB 1.199 14 residues pruned to eliminate duplicates Z: 28 42.056 2.346 0.912 0.643 0.963 0.778 CB 1.639 28 residues pruned to eliminate duplicates Z: 39 35.764 2.230 0.902 0.401 0.947 0.579 CB 1.603 39 residues pruned to eliminate duplicates Z: 23 38.575 2.221 0.648 0.890 0.955 0.864 CB 1.694 23 residues pruned to eliminate duplicates Z: 41 45.245 2.241 1.123 0.684 0.850 0.750 CB 1.494 41 residues pruned to eliminate duplicates Z: 15 32.056 2.144 1.175 0.939 1.000 0.929 CB 1.276 14 residues pruned to eliminate duplicates Z: 28 37.228 2.103 0.982 0.599 0.963 0.667 CB 1.624 28 residues pruned to eliminate duplicates Z: 8 22.210 2.449 0.807 0.675 1.000 1.000 CA 1.614 8 residues pruned to eliminate duplicates Z: 8 7.703 1.723 0.871 0.291 0.857 0.714 CA 1.332 8 residues pruned to eliminate duplicates Z: 13 26.883 2.442 0.993 0.468 0.917 0.500 CB 1.798 13 residues pruned to eliminate duplicates Z: 9 9.174 1.625 0.943 0.421 0.875 0.250 N 1.275 9 residues pruned to eliminate duplicates Z: 9 11.973 1.898 0.515 0.778 1.000 0.875 CA 1.152 9 residues pruned to eliminate duplicates Z: 15 27.090 2.168 0.791 0.930 1.000 0.857 CB 1.305 15 residues pruned to eliminate duplicates Z: 29 27.305 2.137 0.851 0.605 0.964 0.679 CB 1.224 29 residues pruned to eliminate duplicates Z: 13 45.788 2.165 1.485 0.947 1.000 0.500 CA 1.699 13 residues pruned to eliminate duplicates Z: 23 24.318 2.010 1.233 0.584 0.955 0.682 CB 1.116 23 residues pruned to eliminate duplicates Z: 13 39.131 2.171 1.310 0.943 1.000 0.833 C 1.561 13 residues pruned to eliminate duplicates Z: 15 26.433 2.161 0.791 0.941 1.000 0.929 CB 1.266 15 residues pruned to eliminate duplicates Z: 12 31.443 2.152 0.819 0.877 1.000 0.545 CB 1.758 12 residues pruned to eliminate duplicates Z: 23 25.844 2.035 0.916 0.532 0.955 0.591 CB 1.434 23 residues pruned to eliminate duplicates Z: 27 45.841 2.222 1.138 0.694 1.000 0.692 CB 1.585 28 residues pruned to eliminate duplicates Z: 28 46.481 2.318 1.193 0.623 0.963 0.630 CB 1.627 28 residues pruned to eliminate duplicates Z: 6 2.878 1.282 0.249 0.811 0.800 0.600 N 0.766 6 residues pruned to eliminate duplicates Z: 21 31.093 2.170 1.045 0.602 0.950 0.700 CB 1.496 21 residues pruned to eliminate duplicates Z: 22 40.007 2.169 0.976 0.867 0.905 0.714 CB 1.647 22 residues pruned to eliminate duplicates Z: 15 25.940 2.156 0.803 0.910 1.000 0.786 CB 1.265 15 residues pruned to eliminate duplicates Z: 11 28.459 2.292 0.885 0.680 1.000 1.000 CA 1.765 11 residues pruned to eliminate duplicates Z: 23 41.379 2.171 0.804 0.896 0.955 0.727 CB 1.690 22 residues pruned to eliminate duplicates Z: 15 25.744 2.079 1.170 0.693 0.929 0.786 CB 1.377 16 residues pruned to eliminate duplicates Z: 24 20.371 1.917 1.089 0.332 0.913 0.696 CB 1.396 24 residues pruned to eliminate duplicates Z: 13 18.051 1.980 0.534 0.746 1.000 0.833 CB 1.376 12 residues pruned to eliminate duplicates 153 residues left after pruning, divided into chains as follows: A: 11 B: 34 C: 44 D: 46 E: 18 CC for partial structure against native data = 40.76 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.417, Connect. = 0.776 for dens.mod. cycle 1 = 0.300, Contrast = 0.480, Connect. = 0.801 for dens.mod. cycle 2 = 0.300, Contrast = 0.582, Connect. = 0.830 for dens.mod. cycle 3 = 0.300, Contrast = 0.597, Connect. = 0.833 for dens.mod. cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.836 for dens.mod. cycle 5 = 0.300, Contrast = 0.620, Connect. = 0.838 for dens.mod. cycle 6 = 0.300, Contrast = 0.627, Connect. = 0.840 for dens.mod. cycle 7 = 0.300, Contrast = 0.633, Connect. = 0.841 for dens.mod. cycle 8 = 0.300, Contrast = 0.637, Connect. = 0.842 for dens.mod. cycle 9 = 0.300, Contrast = 0.640, Connect. = 0.842 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1418 peaks > 0.5 sigma used to seed fragment search Space for about 206 unique residues taking solvent into account 247 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 34 38.089 2.257 0.826 0.641 0.970 0.727 CB 1.455 B: 15 23.987 2.250 0.485 0.896 0.929 0.786 CB 1.481 C: 22 24.875 2.142 1.056 0.517 0.905 0.667 CB 1.340 22 residues pruned to eliminate duplicates D: 13 36.810 2.295 0.783 0.936 1.000 1.000 C 1.808 E: 44 39.482 2.189 0.775 0.614 0.930 0.628 CB 1.496 F: 15 25.392 2.214 0.709 0.936 0.929 0.929 CB 1.345 15 residues pruned to eliminate duplicates G: 13 32.649 2.315 0.593 0.922 1.000 0.917 C 1.798 13 residues pruned to eliminate duplicates H: 14 36.046 2.183 0.814 0.921 1.000 0.846 CA 1.777 14 residues pruned to eliminate duplicates I: 64 46.911 2.279 0.817 0.472 0.921 0.651 CB 1.595 34 residues pruned to eliminate duplicates J: 14 30.734 2.190 0.539 0.915 1.000 0.923 CA 1.788 13 residues pruned to eliminate duplicates K: 15 39.498 2.387 0.858 0.828 1.000 0.786 CB 1.792 14 residues pruned to eliminate duplicates L: 12 27.725 2.257 0.817 0.693 1.000 0.909 CA 1.709 M: 11 28.395 2.425 0.732 0.643 1.000 0.900 CB 1.870 11 residues pruned to eliminate duplicates N: 12 27.173 2.124 0.729 0.927 1.000 0.727 CB 1.564 12 residues pruned to eliminate duplicates O: 14 23.377 2.242 0.621 0.931 0.923 0.923 CB 1.350 14 residues pruned to eliminate duplicates P: 24 42.170 2.226 0.657 0.886 0.957 0.739 CB 1.798 34 residues pruned to eliminate duplicates Q: 32 29.008 2.229 0.702 0.387 0.935 0.613 CB 1.656 32 residues pruned to eliminate duplicates R: 12 38.746 2.392 0.790 0.918 1.000 0.909 C 1.924 12 residues pruned to eliminate duplicates S: 13 23.798 2.131 0.794 0.665 0.917 0.833 CA 1.682 13 residues pruned to eliminate duplicates T: 13 42.580 2.302 1.013 0.907 1.000 0.917 C 1.884 13 residues pruned to eliminate duplicates U: 10 31.646 2.315 0.716 0.922 1.000 0.889 CB 1.868 10 residues pruned to eliminate duplicates V: 27 59.492 2.504 1.117 0.709 0.962 0.808 CB 1.893 15 residues pruned to eliminate duplicates W: 12 29.970 2.218 0.951 0.748 1.000 0.818 CA 1.674 12 residues pruned to eliminate duplicates X: 15 28.309 2.219 0.973 0.919 0.929 0.929 CB 1.312 15 residues pruned to eliminate duplicates Y: 13 35.285 2.258 0.831 0.886 1.000 0.833 CB 1.777 13 residues pruned to eliminate duplicates Z: 12 40.623 2.467 0.797 0.919 1.000 0.909 C 1.948 12 residues pruned to eliminate duplicates Z: 32 27.272 2.158 0.748 0.415 0.871 0.548 CB 1.630 32 residues pruned to eliminate duplicates Z: 24 42.076 2.246 0.567 0.897 1.000 0.739 CB 1.785 24 residues pruned to eliminate duplicates Z: 15 21.425 2.175 0.541 0.927 0.929 0.857 CB 1.290 15 residues pruned to eliminate duplicates Z: 24 43.179 2.231 0.626 0.912 1.000 0.826 CB 1.758 24 residues pruned to eliminate duplicates Z: 14 36.535 2.167 0.868 0.932 1.000 1.000 C 1.748 14 residues pruned to eliminate duplicates Z: 11 35.448 2.419 0.883 0.821 1.000 1.000 CA 1.863 12 residues pruned to eliminate duplicates Z: 13 43.025 2.291 1.125 0.923 1.000 0.833 C 1.794 13 residues pruned to eliminate duplicates Z: 35 43.208 2.186 0.916 0.640 0.941 0.706 CB 1.650 34 residues pruned to eliminate duplicates Z: 29 43.217 2.338 0.906 0.670 0.893 0.750 CB 1.754 29 residues pruned to eliminate duplicates Z: 12 17.429 2.100 1.277 0.548 0.818 0.727 CB 1.282 12 residues pruned to eliminate duplicates Z: 14 21.794 1.874 0.606 0.918 1.000 0.923 CB 1.417 14 residues pruned to eliminate duplicates Z: 24 47.618 2.241 1.004 0.866 0.913 0.696 CB 1.773 23 residues pruned to eliminate duplicates Z: 20 34.215 2.248 0.421 0.936 1.000 0.895 CB 1.710 20 residues pruned to eliminate duplicates Z: 25 37.140 2.147 0.671 0.845 0.917 0.708 CB 1.714 25 residues pruned to eliminate duplicates Z: 25 35.398 2.152 0.542 0.862 0.917 0.750 CB 1.744 25 residues pruned to eliminate duplicates Z: 12 27.147 2.120 0.756 0.932 1.000 0.909 CB 1.536 12 residues pruned to eliminate duplicates Z: 21 39.762 2.283 0.625 0.879 1.000 0.850 CB 1.738 21 residues pruned to eliminate duplicates Z: 41 46.989 2.266 0.937 0.631 0.950 0.775 CB 1.576 41 residues pruned to eliminate duplicates Z: 24 43.406 2.211 0.763 0.849 0.957 0.739 CB 1.800 24 residues pruned to eliminate duplicates Z: 24 46.704 2.244 0.856 0.897 0.957 0.652 CB 1.749 24 residues pruned to eliminate duplicates Z: 15 28.816 2.299 0.391 0.854 0.929 0.857 CB 1.915 15 residues pruned to eliminate duplicates Z: 15 14.628 1.891 1.089 0.583 1.000 0.571 CB 0.913 15 residues pruned to eliminate duplicates Z: 11 35.134 2.429 0.897 0.798 1.000 1.000 CA 1.857 11 residues pruned to eliminate duplicates Z: 12 26.717 2.148 0.609 0.919 1.000 0.909 CB 1.643 12 residues pruned to eliminate duplicates Z: 35 36.609 2.192 0.888 0.627 0.971 0.735 CB 1.388 35 residues pruned to eliminate duplicates Z: 24 42.837 2.247 0.675 0.887 0.957 0.826 CB 1.789 24 residues pruned to eliminate duplicates Z: 21 47.233 2.191 0.964 0.885 1.000 0.800 CB 1.772 23 residues pruned to eliminate duplicates Z: 14 30.243 2.269 0.850 0.930 1.000 0.923 CB 1.397 14 residues pruned to eliminate duplicates Z: 13 27.553 2.179 0.738 0.791 0.917 0.750 CB 1.774 13 residues pruned to eliminate duplicates Z: 12 21.779 2.126 0.308 0.926 1.000 0.818 CB 1.655 12 residues pruned to eliminate duplicates Z: 50 41.083 2.233 0.877 0.541 0.898 0.592 CB 1.498 50 residues pruned to eliminate duplicates Z: 13 29.900 2.156 0.847 0.755 1.000 0.833 CA 1.728 13 residues pruned to eliminate duplicates Z: 15 33.762 2.292 0.827 0.852 0.857 0.786 CB 1.859 15 residues pruned to eliminate duplicates Z: 24 47.583 2.242 0.972 0.874 0.913 0.739 CB 1.788 24 residues pruned to eliminate duplicates Z: 23 50.265 2.289 0.992 0.904 0.955 0.682 CB 1.753 23 residues pruned to eliminate duplicates Z: 11 34.814 2.276 0.950 0.935 1.000 0.600 CB 1.728 11 residues pruned to eliminate duplicates Z: 12 26.811 2.309 0.498 0.863 0.909 0.909 CB 1.887 12 residues pruned to eliminate duplicates Z: 8 11.969 2.180 0.097 0.717 1.000 0.571 CA 1.555 8 residues pruned to eliminate duplicates Z: 12 20.750 2.127 0.269 0.935 1.000 0.909 CB 1.615 12 residues pruned to eliminate duplicates Z: 16 29.896 2.309 1.453 0.600 0.867 0.600 CB 1.430 16 residues pruned to eliminate duplicates Z: 6 11.027 2.043 0.717 0.589 0.800 0.800 C 1.615 6 residues pruned to eliminate duplicates Z: 7 11.480 2.334 0.028 0.758 1.000 0.667 CA 1.552 7 residues pruned to eliminate duplicates Z: 6 11.630 2.284 -0.052 0.862 1.000 0.600 CA 1.764 6 residues pruned to eliminate duplicates Z: 24 46.061 2.191 0.814 0.910 1.000 0.739 CB 1.714 24 residues pruned to eliminate duplicates Z: 8 21.579 2.054 1.046 0.663 1.000 0.571 CB 1.669 8 residues pruned to eliminate duplicates Z: 20 27.741 2.267 0.759 0.654 0.947 0.579 CB 1.459 20 residues pruned to eliminate duplicates Z: 14 15.812 2.219 0.632 0.462 0.846 0.692 CB 1.488 14 residues pruned to eliminate duplicates Z: 12 34.132 2.418 0.555 0.924 1.000 1.000 C 1.923 12 residues pruned to eliminate duplicates Z: 13 31.657 2.271 0.574 0.901 1.000 0.833 C 1.825 13 residues pruned to eliminate duplicates Z: 12 26.375 2.208 0.684 0.670 1.000 0.818 CA 1.828 12 residues pruned to eliminate duplicates Z: 36 35.089 2.158 0.944 0.587 0.943 0.714 CB 1.379 36 residues pruned to eliminate duplicates Z: 49 46.927 2.266 1.024 0.449 0.917 0.667 CB 1.698 76 residues pruned to eliminate duplicates Z: 24 29.885 2.158 0.445 0.915 0.913 0.739 CB 1.546 24 residues pruned to eliminate duplicates Z: 24 50.386 2.214 1.091 0.913 0.913 0.696 CB 1.759 22 residues pruned to eliminate duplicates Z: 24 51.760 2.227 0.985 0.902 0.957 0.826 C 1.820 25 residues pruned to eliminate duplicates Z: 25 47.009 2.142 0.967 0.896 0.958 0.625 CB 1.703 25 residues pruned to eliminate duplicates Z: 12 31.469 2.343 0.636 0.888 1.000 0.727 CB 1.783 Z: 12 21.073 2.097 0.408 0.877 1.000 0.909 CB 1.562 12 residues pruned to eliminate duplicates Z: 7 9.260 1.997 0.569 0.441 0.833 0.667 CB 1.538 7 residues pruned to eliminate duplicates Z: 11 19.445 2.157 0.886 0.487 0.900 0.800 CB 1.701 Z: 23 55.108 2.297 1.114 0.887 0.955 0.727 CB 1.827 23 residues pruned to eliminate duplicates Z: 8 14.578 1.945 0.323 0.849 1.000 0.429 CB 1.587 8 residues pruned to eliminate duplicates Z: 8 11.389 2.099 0.621 0.703 0.857 0.714 CA 1.226 8 residues pruned to eliminate duplicates Z: 44 48.822 2.345 0.864 0.671 0.907 0.791 CB 1.603 38 residues pruned to eliminate duplicates Z: 41 37.596 2.140 0.903 0.603 0.925 0.650 CB 1.431 41 residues pruned to eliminate duplicates Z: 12 20.143 2.119 0.313 0.911 1.000 0.909 CB 1.547 12 residues pruned to eliminate duplicates Z: 22 45.993 2.493 0.891 0.705 0.952 0.667 CB 1.855 22 residues pruned to eliminate duplicates Z: 21 53.781 2.359 1.021 0.918 0.950 0.600 CB 1.873 21 residues pruned to eliminate duplicates Z: 12 25.107 2.196 0.976 0.525 1.000 0.818 CB 1.703 12 residues pruned to eliminate duplicates Z: 25 27.625 2.300 0.832 0.469 0.833 0.542 CB 1.657 25 residues pruned to eliminate duplicates Z: 42 42.944 2.190 0.874 0.618 0.927 0.683 CB 1.577 42 residues pruned to eliminate duplicates Z: 21 37.366 2.153 0.627 0.932 1.000 0.900 CB 1.666 21 residues pruned to eliminate duplicates Z: 17 13.065 2.119 0.399 0.394 0.812 0.438 CA 1.517 17 residues pruned to eliminate duplicates Z: 15 22.598 2.233 0.476 0.912 0.929 0.929 CB 1.398 15 residues pruned to eliminate duplicates Z: 21 20.438 2.106 0.806 0.297 0.900 0.600 CB 1.675 21 residues pruned to eliminate duplicates Z: 12 25.791 2.027 0.873 0.930 1.000 0.636 CB 1.432 12 residues pruned to eliminate duplicates Z: 35 35.707 2.159 0.906 0.606 0.971 0.647 CB 1.387 35 residues pruned to eliminate duplicates Z: 12 24.695 2.088 0.623 0.906 1.000 0.909 CB 1.564 12 residues pruned to eliminate duplicates Z: 24 48.329 2.193 0.895 0.901 1.000 0.739 CB 1.732 24 residues pruned to eliminate duplicates Z: 12 23.760 2.148 0.359 0.932 1.000 0.818 CB 1.713 12 residues pruned to eliminate duplicates Z: 20 29.017 2.218 0.145 0.936 1.000 0.895 CB 1.825 20 residues pruned to eliminate duplicates Z: 12 21.744 2.065 0.521 0.901 1.000 0.818 CB 1.491 12 residues pruned to eliminate duplicates Z: 9 22.170 2.266 0.719 0.758 1.000 0.750 CB 1.600 9 residues pruned to eliminate duplicates Z: 28 49.956 2.404 0.981 0.664 0.963 0.630 CB 1.800 28 residues pruned to eliminate duplicates Z: 7 9.021 2.234 0.199 0.697 0.833 0.333 CA 1.379 7 residues pruned to eliminate duplicates Z: 10 15.843 1.983 0.287 0.901 1.000 0.889 CA 1.477 10 residues pruned to eliminate duplicates Z: 12 29.428 2.261 0.779 0.916 1.000 1.000 CB 1.558 12 residues pruned to eliminate duplicates Z: 11 18.044 2.191 0.733 0.416 1.000 0.800 CB 1.641 11 residues pruned to eliminate duplicates Z: 12 19.719 2.140 0.758 0.473 1.000 0.818 CB 1.624 12 residues pruned to eliminate duplicates Z: 21 56.867 2.358 1.162 0.920 0.950 0.650 CB 1.850 21 residues pruned to eliminate duplicates Z: 41 45.548 2.270 0.889 0.628 0.925 0.675 CB 1.609 42 residues pruned to eliminate duplicates Z: 11 33.650 2.421 0.790 0.804 1.000 1.000 CB 1.883 11 residues pruned to eliminate duplicates Z: 6 2.310 1.378 -0.141 0.521 0.800 0.800 CB 1.069 6 residues pruned to eliminate duplicates Z: 9 19.488 2.079 0.791 0.762 0.875 0.250 CA 1.677 9 residues pruned to eliminate duplicates Z: 12 29.210 2.242 0.814 0.731 1.000 1.000 CB 1.758 12 residues pruned to eliminate duplicates Z: 12 26.893 2.307 0.519 0.897 1.000 0.909 CB 1.656 12 residues pruned to eliminate duplicates Z: 20 23.671 2.200 0.844 0.306 0.947 0.632 CB 1.753 20 residues pruned to eliminate duplicates Z: 15 32.881 2.236 1.040 0.943 0.929 0.929 CB 1.438 15 residues pruned to eliminate duplicates Z: 17 26.558 2.101 0.841 0.824 0.938 0.875 CB 1.383 17 residues pruned to eliminate duplicates Z: 15 13.347 2.036 0.969 0.568 0.929 0.571 CB 0.897 15 residues pruned to eliminate duplicates Z: 36 48.541 2.283 0.938 0.664 0.943 0.686 CB 1.690 36 residues pruned to eliminate duplicates Z: 14 26.101 2.156 1.033 0.474 1.000 0.615 CB 1.697 14 residues pruned to eliminate duplicates Z: 11 13.174 2.125 0.911 0.331 0.900 0.500 CB 1.371 11 residues pruned to eliminate duplicates Z: 13 25.631 2.021 1.006 0.818 0.917 0.583 CB 1.510 13 residues pruned to eliminate duplicates Z: 17 16.074 2.222 0.510 0.423 0.812 0.500 CB 1.597 17 residues pruned to eliminate duplicates Z: 7 3.685 1.748 0.171 0.451 0.833 0.500 CB 0.927 Z: 14 28.749 2.164 1.150 0.489 1.000 0.692 CB 1.732 14 residues pruned to eliminate duplicates Z: 37 38.140 2.120 0.718 0.665 0.944 0.694 CB 1.586 37 residues pruned to eliminate duplicates Z: 21 17.029 2.022 0.852 0.335 0.850 0.650 CB 1.433 21 residues pruned to eliminate duplicates Z: 30 31.783 2.154 0.820 0.600 1.000 0.690 CB 1.369 30 residues pruned to eliminate duplicates Z: 14 18.009 2.262 0.669 0.445 0.923 0.615 CB 1.516 14 residues pruned to eliminate duplicates Z: 20 23.286 2.163 0.874 0.305 0.947 0.684 CB 1.728 20 residues pruned to eliminate duplicates Z: 42 41.436 2.184 0.772 0.627 0.951 0.683 CB 1.560 42 residues pruned to eliminate duplicates Z: 28 51.956 2.450 0.930 0.711 0.963 0.852 CB 1.814 28 residues pruned to eliminate duplicates Z: 14 31.710 2.297 0.807 0.955 1.000 0.923 CB 1.457 14 residues pruned to eliminate duplicates Z: 10 3.938 1.730 0.373 0.340 0.667 0.333 CB 0.986 10 residues pruned to eliminate duplicates Z: 36 35.518 2.141 0.957 0.579 0.943 0.657 CB 1.409 36 residues pruned to eliminate duplicates Z: 11 21.030 2.078 0.388 0.906 1.000 1.000 CB 1.640 11 residues pruned to eliminate duplicates Z: 42 37.491 2.120 0.926 0.553 0.976 0.683 CB 1.396 42 residues pruned to eliminate duplicates Z: 33 36.893 2.226 0.672 0.655 0.906 0.750 CB 1.674 33 residues pruned to eliminate duplicates Z: 45 38.887 2.197 0.760 0.561 0.955 0.705 CB 1.496 45 residues pruned to eliminate duplicates Z: 14 27.620 2.270 0.876 0.933 0.923 0.923 CB 1.360 14 residues pruned to eliminate duplicates Z: 14 24.268 2.241 0.578 0.929 1.000 0.923 CB 1.331 14 residues pruned to eliminate duplicates Z: 28 39.036 2.333 0.763 0.599 0.926 0.630 CB 1.795 28 residues pruned to eliminate duplicates Z: 12 46.593 2.410 1.371 0.934 0.909 0.273 C 1.886 12 residues pruned to eliminate duplicates Z: 11 36.225 2.414 0.932 0.825 1.000 1.000 CB 1.854 11 residues pruned to eliminate duplicates Z: 14 24.322 2.267 0.453 0.907 1.000 0.923 CB 1.456 14 residues pruned to eliminate duplicates Z: 13 4.284 1.498 0.405 0.347 0.833 0.333 CB 0.833 13 residues pruned to eliminate duplicates Z: 24 39.280 2.194 0.618 0.889 0.957 0.739 C 1.736 24 residues pruned to eliminate duplicates Z: 11 17.482 2.133 0.753 0.625 0.900 0.700 CB 1.460 11 residues pruned to eliminate duplicates Z: 15 24.870 2.170 0.767 0.930 0.929 0.786 CB 1.305 15 residues pruned to eliminate duplicates Z: 26 26.015 2.105 0.859 0.462 0.920 0.720 CB 1.503 26 residues pruned to eliminate duplicates Z: 12 50.269 2.407 1.315 0.942 1.000 0.636 C 1.887 12 residues pruned to eliminate duplicates 6 1.240 1.200 0.316 0.474 0.800 0.600 O 0.451 ? Z: 22 38.365 2.394 0.737 0.681 0.952 0.810 CB 1.790 22 residues pruned to eliminate duplicates Z: 26 44.355 2.383 0.885 0.672 0.960 0.760 CB 1.755 26 residues pruned to eliminate duplicates Z: 13 31.061 2.159 0.858 0.809 1.000 0.917 CA 1.708 13 residues pruned to eliminate duplicates Z: 11 33.321 2.355 0.878 0.793 1.000 0.900 CB 1.842 11 residues pruned to eliminate duplicates Z: 28 23.475 2.104 0.666 0.410 0.889 0.593 CB 1.594 28 residues pruned to eliminate duplicates Z: 7 6.222 1.269 0.435 0.852 1.000 1.000 C 1.032 7 residues pruned to eliminate duplicates Z: 12 28.143 2.320 0.848 0.705 0.909 0.909 CB 1.807 12 residues pruned to eliminate duplicates Z: 35 38.257 2.197 0.890 0.625 0.971 0.735 CB 1.447 35 residues pruned to eliminate duplicates Z: 14 22.105 2.162 0.860 0.629 0.923 0.769 CB 1.464 14 residues pruned to eliminate duplicates Z: 8 3.136 1.597 0.551 0.234 0.571 0.429 CB 1.141 8 residues pruned to eliminate duplicates Z: 29 52.214 2.291 1.021 0.673 1.000 0.679 CA 1.817 27 residues pruned to eliminate duplicates Z: 12 21.473 2.263 0.778 0.766 0.909 0.909 CB 1.399 12 residues pruned to eliminate duplicates Z: 24 32.485 2.278 0.804 0.647 0.913 0.696 CB 1.573 24 residues pruned to eliminate duplicates Z: 13 23.137 2.213 0.970 0.437 1.000 0.750 CB 1.635 13 residues pruned to eliminate duplicates Z: 31 53.079 2.313 1.079 0.710 0.967 0.767 CB 1.723 30 residues pruned to eliminate duplicates Z: 19 20.596 2.125 0.657 0.447 0.944 0.500 CB 1.542 19 residues pruned to eliminate duplicates Z: 29 49.567 2.419 1.112 0.671 0.893 0.750 CB 1.753 29 residues pruned to eliminate duplicates Z: 24 34.688 2.170 0.543 0.889 0.957 0.826 CB 1.626 24 residues pruned to eliminate duplicates Z: 18 23.340 2.257 0.670 0.542 0.941 0.706 CB 1.532 18 residues pruned to eliminate duplicates Z: 15 26.990 2.245 0.727 0.922 0.929 0.929 CB 1.409 15 residues pruned to eliminate duplicates Z: 21 23.363 1.980 0.875 0.402 1.000 0.650 CB 1.560 21 residues pruned to eliminate duplicates Z: 20 28.100 2.169 0.897 0.583 0.895 0.789 CA 1.616 20 residues pruned to eliminate duplicates Z: 6 16.464 2.065 0.890 0.814 1.000 1.000 CB 1.436 7 residues pruned to eliminate duplicates Z: 10 23.741 2.129 1.250 0.738 0.889 0.889 CA 1.502 10 residues pruned to eliminate duplicates Z: 12 22.908 2.104 0.653 0.793 1.000 0.909 CB 1.536 12 residues pruned to eliminate duplicates Z: 14 18.479 2.053 0.770 0.487 0.923 0.769 CB 1.549 14 residues pruned to eliminate duplicates Z: 11 30.061 2.206 1.033 0.818 1.000 0.900 CA 1.609 10 residues pruned to eliminate duplicates Z: 37 52.139 2.280 1.022 0.715 0.972 0.722 CB 1.596 37 residues pruned to eliminate duplicates Z: 10 5.817 1.929 0.321 0.149 0.778 0.556 C 1.506 10 residues pruned to eliminate duplicates Z: 15 30.804 2.192 0.893 0.921 1.000 0.857 CB 1.397 15 residues pruned to eliminate duplicates Z: 12 17.078 1.923 0.716 0.820 0.818 0.727 CA 1.444 12 residues pruned to eliminate duplicates Z: 12 28.031 2.277 0.737 0.733 1.000 0.818 CA 1.733 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 7.663 1.805 0.772 0.413 1.000 0.800 CA 1.174 6 residues pruned to eliminate duplicates Z: 13 22.388 2.135 0.649 0.682 0.917 0.833 CA 1.694 13 residues pruned to eliminate duplicates Z: 11 34.008 2.476 0.871 0.704 1.000 1.000 CA 1.928 11 residues pruned to eliminate duplicates Z: 11 41.393 2.470 1.090 0.814 1.000 1.000 CA 1.930 11 residues pruned to eliminate duplicates Z: 6 4.525 1.744 0.779 0.299 0.800 0.600 CA 1.020 6 residues pruned to eliminate duplicates Z: 12 24.745 2.304 0.708 0.682 0.909 0.818 CA 1.763 12 residues pruned to eliminate duplicates Z: 13 27.254 2.117 0.785 0.751 1.000 1.000 CB 1.664 13 residues pruned to eliminate duplicates Z: 13 29.057 2.155 0.822 0.723 1.000 0.917 CA 1.747 13 residues pruned to eliminate duplicates Z: 42 40.508 2.210 0.804 0.602 0.902 0.732 CB 1.595 42 residues pruned to eliminate duplicates Z: 43 45.090 2.214 0.861 0.631 0.929 0.714 CB 1.608 43 residues pruned to eliminate duplicates Z: 40 45.999 2.319 0.727 0.656 0.949 0.744 CB 1.676 40 residues pruned to eliminate duplicates Z: 41 50.355 2.267 0.990 0.653 0.950 0.600 CB 1.611 41 residues pruned to eliminate duplicates Z: 6 7.648 1.716 0.911 0.375 1.000 0.400 C 1.193 6 residues pruned to eliminate duplicates Z: 41 46.418 2.271 0.829 0.637 0.975 0.725 CB 1.594 41 residues pruned to eliminate duplicates Z: 35 46.646 2.339 0.731 0.671 0.971 0.735 CB 1.739 35 residues pruned to eliminate duplicates Z: 37 44.491 2.279 0.890 0.632 0.944 0.722 CB 1.610 37 residues pruned to eliminate duplicates Z: 41 48.289 2.273 0.903 0.646 0.975 0.650 CB 1.580 41 residues pruned to eliminate duplicates Z: 42 35.403 2.145 0.849 0.570 0.878 0.610 CB 1.484 42 residues pruned to eliminate duplicates Z: 44 42.004 2.192 0.789 0.612 0.977 0.535 CB 1.504 44 residues pruned to eliminate duplicates Z: 40 47.900 2.311 0.830 0.659 0.974 0.692 CB 1.606 41 residues pruned to eliminate duplicates Z: 21 43.289 2.276 0.781 0.898 1.000 0.750 CB 1.709 21 residues pruned to eliminate duplicates Z: 42 46.077 2.199 0.972 0.619 0.951 0.659 CB 1.559 42 residues pruned to eliminate duplicates Z: 41 47.613 2.275 0.887 0.645 0.950 0.625 CB 1.611 41 residues pruned to eliminate duplicates Z: 21 41.009 2.238 0.828 0.880 0.950 0.700 CB 1.710 21 residues pruned to eliminate duplicates Z: 38 48.018 2.316 0.829 0.708 0.946 0.784 CB 1.632 38 residues pruned to eliminate duplicates Z: 42 46.200 2.233 0.884 0.635 0.951 0.659 CB 1.589 42 residues pruned to eliminate duplicates Z: 42 44.276 2.211 0.892 0.618 0.927 0.610 CB 1.595 42 residues pruned to eliminate duplicates Z: 40 52.935 2.302 1.038 0.652 0.974 0.564 CB 1.610 40 residues pruned to eliminate duplicates Z: 42 49.405 2.230 1.028 0.626 0.951 0.634 CB 1.592 42 residues pruned to eliminate duplicates Z: 42 46.188 2.198 0.950 0.616 0.951 0.659 CB 1.586 42 residues pruned to eliminate duplicates Z: 41 44.642 2.266 0.889 0.638 0.900 0.675 CB 1.610 41 residues pruned to eliminate duplicates Z: 41 49.111 2.250 0.961 0.644 0.950 0.675 CB 1.620 41 residues pruned to eliminate duplicates Z: 41 44.728 2.258 0.899 0.620 0.925 0.675 CB 1.591 41 residues pruned to eliminate duplicates Z: 41 53.173 2.253 1.101 0.643 0.950 0.675 CB 1.636 41 residues pruned to eliminate duplicates Z: 40 55.366 2.314 1.075 0.662 0.974 0.667 CB 1.630 40 residues pruned to eliminate duplicates Z: 24 52.940 2.216 1.115 0.902 1.000 0.609 CB 1.680 24 residues pruned to eliminate duplicates Z: 36 52.514 2.312 1.020 0.665 0.943 0.629 CB 1.729 36 residues pruned to eliminate duplicates Z: 17 24.833 2.216 0.775 0.748 1.000 0.875 CB 1.264 17 residues pruned to eliminate duplicates Z: 17 22.973 2.243 0.790 0.728 0.875 0.812 CB 1.332 17 residues pruned to eliminate duplicates Z: 17 22.950 2.239 0.791 0.733 0.875 0.812 CB 1.327 17 residues pruned to eliminate duplicates Z: 18 21.478 2.126 0.827 0.705 0.882 0.765 CB 1.261 18 residues pruned to eliminate duplicates Z: 18 24.673 2.154 0.941 0.711 0.941 0.765 CB 1.256 18 residues pruned to eliminate duplicates Z: 17 24.355 2.244 0.951 0.747 0.875 0.812 CB 1.275 17 residues pruned to eliminate duplicates Z: 18 23.594 2.146 0.893 0.709 0.941 0.824 CB 1.238 18 residues pruned to eliminate duplicates Z: 16 29.819 2.280 0.982 0.745 0.933 0.867 CB 1.466 16 residues pruned to eliminate duplicates Z: 16 29.911 2.295 0.953 0.797 0.933 0.867 CB 1.423 16 residues pruned to eliminate duplicates Z: 45 55.509 2.351 0.917 0.685 0.955 0.773 CB 1.643 46 residues pruned to eliminate duplicates Z: 14 30.652 2.278 1.039 0.929 0.923 0.923 CB 1.387 14 residues pruned to eliminate duplicates Z: 44 56.831 2.382 1.026 0.680 0.930 0.767 CB 1.636 45 residues pruned to eliminate duplicates Z: 17 25.453 2.146 0.902 0.788 0.938 0.750 CB 1.291 17 residues pruned to eliminate duplicates Z: 17 25.562 2.182 0.901 0.755 0.938 0.750 CB 1.310 17 residues pruned to eliminate duplicates Z: 44 58.657 2.379 1.035 0.686 0.930 0.791 CB 1.675 44 residues pruned to eliminate duplicates Z: 6 7.579 1.860 0.786 0.443 0.800 0.600 CA 1.353 6 residues pruned to eliminate duplicates Z: 44 50.361 2.361 0.789 0.681 0.953 0.744 CB 1.614 45 residues pruned to eliminate duplicates Z: 7 7.152 1.847 0.817 0.308 0.833 0.667 CB 1.292 7 residues pruned to eliminate duplicates Z: 29 48.064 2.377 0.984 0.642 0.964 0.786 CB 1.749 28 residues pruned to eliminate duplicates Z: 16 25.809 2.245 0.511 0.762 0.933 0.733 CB 1.667 16 residues pruned to eliminate duplicates Z: 26 48.368 2.437 0.970 0.705 0.960 0.720 CB 1.741 26 residues pruned to eliminate duplicates Z: 24 42.908 2.403 1.007 0.634 0.913 0.696 CB 1.791 24 residues pruned to eliminate duplicates Z: 28 54.711 2.488 1.109 0.678 0.926 0.704 CB 1.840 29 residues pruned to eliminate duplicates Z: 12 54.433 2.458 1.410 0.920 1.000 0.727 C 1.952 12 residues pruned to eliminate duplicates Z: 43 63.979 2.403 1.185 0.682 0.952 0.786 CB 1.670 43 residues pruned to eliminate duplicates Z: 13 39.787 2.302 0.943 0.902 1.000 0.667 C 1.832 13 residues pruned to eliminate duplicates Z: 27 57.553 2.533 1.027 0.703 0.962 0.808 CB 1.900 27 residues pruned to eliminate duplicates Z: 29 51.110 2.415 1.026 0.686 0.929 0.750 CB 1.792 29 residues pruned to eliminate duplicates Z: 27 57.520 2.517 1.021 0.715 0.962 0.923 CB 1.898 27 residues pruned to eliminate duplicates Z: 28 51.561 2.435 1.112 0.650 0.926 0.630 CB 1.811 28 residues pruned to eliminate duplicates Z: 28 57.425 2.486 1.200 0.675 0.926 0.778 CB 1.858 28 residues pruned to eliminate duplicates Z: 13 38.119 2.453 0.928 0.841 0.917 0.750 C 1.892 13 residues pruned to eliminate duplicates Z: 45 62.497 2.363 1.129 0.698 0.955 0.773 CB 1.638 44 residues pruned to eliminate duplicates Z: 7 6.919 1.894 0.888 0.263 0.833 0.333 CA 1.243 7 residues pruned to eliminate duplicates Z: 8 15.761 2.176 1.182 0.557 0.857 0.714 CB 1.385 8 residues pruned to eliminate duplicates Z: 9 10.338 1.856 1.207 0.498 0.750 0.625 CB 1.192 9 residues pruned to eliminate duplicates Z: 39 52.779 2.231 0.987 0.701 0.974 0.684 CB 1.651 39 residues pruned to eliminate duplicates Z: 47 42.940 2.201 0.851 0.559 0.957 0.652 CB 1.535 47 residues pruned to eliminate duplicates Z: 34 32.700 2.188 0.684 0.584 0.939 0.576 CB 1.518 34 residues pruned to eliminate duplicates Z: 43 35.232 2.118 0.841 0.511 0.929 0.667 CB 1.485 43 residues pruned to eliminate duplicates Z: 43 34.494 2.102 0.883 0.520 0.905 0.643 CB 1.457 43 residues pruned to eliminate duplicates Z: 37 32.450 2.195 0.716 0.520 0.917 0.611 CB 1.536 37 residues pruned to eliminate duplicates Z: 26 33.157 2.203 0.810 0.641 1.000 0.720 CB 1.458 26 residues pruned to eliminate duplicates Z: 48 36.920 2.263 0.686 0.531 0.872 0.596 CB 1.569 48 residues pruned to eliminate duplicates Z: 35 37.740 2.215 0.848 0.581 0.941 0.588 CB 1.554 35 residues pruned to eliminate duplicates Z: 35 33.401 2.186 0.913 0.556 0.882 0.588 CB 1.470 35 residues pruned to eliminate duplicates Z: 20 29.046 2.177 0.877 0.577 0.947 0.684 CB 1.598 20 residues pruned to eliminate duplicates Z: 12 31.701 2.126 0.960 0.934 1.000 0.818 CB 1.600 12 residues pruned to eliminate duplicates Z: 35 33.642 2.194 0.740 0.577 0.971 0.618 CB 1.446 35 residues pruned to eliminate duplicates Z: 14 30.567 2.292 1.065 0.736 0.923 0.615 CB 1.569 14 residues pruned to eliminate duplicates Z: 34 41.290 2.291 0.991 0.599 0.939 0.758 CB 1.527 34 residues pruned to eliminate duplicates Z: 35 38.284 2.274 0.916 0.591 0.912 0.618 CB 1.514 35 residues pruned to eliminate duplicates Z: 34 36.997 2.211 0.847 0.600 0.909 0.606 CB 1.577 34 residues pruned to eliminate duplicates Z: 25 22.352 2.106 0.787 0.519 0.917 0.583 CB 1.298 25 residues pruned to eliminate duplicates Z: 37 40.017 2.111 0.980 0.590 0.972 0.722 CB 1.506 37 residues pruned to eliminate duplicates Z: 27 27.657 2.078 0.829 0.544 0.962 0.654 CB 1.421 27 residues pruned to eliminate duplicates Z: 34 36.945 2.241 0.891 0.632 0.939 0.697 CB 1.427 34 residues pruned to eliminate duplicates Z: 6 6.163 1.714 0.577 0.330 1.000 0.600 CA 1.228 6 residues pruned to eliminate duplicates Z: 19 17.643 2.026 0.841 0.392 0.833 0.611 CB 1.500 19 residues pruned to eliminate duplicates Z: 14 21.336 2.083 0.996 0.475 1.000 0.462 CB 1.460 14 residues pruned to eliminate duplicates Z: 24 25.239 2.262 0.756 0.444 0.913 0.522 CB 1.536 24 residues pruned to eliminate duplicates Z: 24 25.923 2.260 0.762 0.457 0.913 0.609 CB 1.552 24 residues pruned to eliminate duplicates Z: 22 25.192 2.310 0.840 0.438 0.810 0.524 CB 1.704 22 residues pruned to eliminate duplicates Z: 14 10.805 2.059 0.401 0.442 0.769 0.615 CA 1.433 14 residues pruned to eliminate duplicates Z: 31 20.022 2.081 0.520 0.441 0.800 0.600 CB 1.535 31 residues pruned to eliminate duplicates Z: 12 15.294 2.196 0.551 0.446 0.909 0.545 CA 1.575 12 residues pruned to eliminate duplicates Z: 22 22.830 2.262 0.724 0.464 0.857 0.619 CB 1.547 22 residues pruned to eliminate duplicates Z: 32 26.579 2.213 0.685 0.362 0.903 0.548 CB 1.644 32 residues pruned to eliminate duplicates Z: 40 37.086 2.268 0.800 0.419 0.974 0.615 CB 1.624 40 residues pruned to eliminate duplicates Z: 21 22.917 2.072 0.976 0.317 0.950 0.650 CB 1.612 21 residues pruned to eliminate duplicates Z: 21 22.146 2.130 0.864 0.302 0.950 0.600 CB 1.637 21 residues pruned to eliminate duplicates Z: 20 23.985 2.198 0.973 0.303 0.947 0.684 CB 1.668 20 residues pruned to eliminate duplicates Z: 65 50.469 2.249 0.937 0.486 0.953 0.562 CB 1.541 64 residues pruned to eliminate duplicates Z: 7 3.610 1.377 0.091 0.358 1.000 0.667 CA 1.143 7 residues pruned to eliminate duplicates Z: 41 37.963 2.267 0.899 0.383 0.950 0.550 CB 1.663 41 residues pruned to eliminate duplicates Z: 20 23.243 2.200 0.808 0.326 0.947 0.684 CB 1.713 20 residues pruned to eliminate duplicates Z: 26 27.544 2.173 0.864 0.349 0.960 0.800 CB 1.668 26 residues pruned to eliminate duplicates Z: 21 21.614 2.128 0.916 0.301 0.900 0.600 CB 1.644 21 residues pruned to eliminate duplicates Z: 33 26.042 2.148 0.721 0.379 0.875 0.500 CB 1.618 33 residues pruned to eliminate duplicates Z: 32 28.259 2.204 0.800 0.348 0.935 0.581 CB 1.614 32 residues pruned to eliminate duplicates Z: 6 6.289 1.820 0.911 0.299 0.800 0.600 CA 1.266 6 residues pruned to eliminate duplicates Z: 45 49.991 2.273 1.094 0.435 0.955 0.591 CB 1.774 45 residues pruned to eliminate duplicates 151 residues left after pruning, divided into chains as follows: A: 11 B: 34 C: 44 D: 43 E: 19 CC for partial structure against native data = 41.58 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.425, Connect. = 0.776 for dens.mod. cycle 1 = 0.300, Contrast = 0.483, Connect. = 0.799 for dens.mod. cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.828 for dens.mod. cycle 3 = 0.300, Contrast = 0.597, Connect. = 0.831 for dens.mod. cycle 4 = 0.300, Contrast = 0.610, Connect. = 0.834 for dens.mod. cycle 5 = 0.300, Contrast = 0.617, Connect. = 0.836 for dens.mod. cycle 6 = 0.300, Contrast = 0.624, Connect. = 0.838 for dens.mod. cycle 7 = 0.300, Contrast = 0.629, Connect. = 0.839 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.841 for dens.mod. cycle 9 = 0.300, Contrast = 0.636, Connect. = 0.841 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1423 peaks > 0.5 sigma used to seed fragment search Space for about 206 unique residues taking solvent into account 246 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 29 28.259 2.145 0.927 0.568 0.857 0.571 CB 1.411 B: 12 39.680 2.454 0.720 0.938 1.000 1.000 CA 1.970 C: 39 52.100 2.296 0.915 0.720 0.947 0.684 CB 1.663 D: 13 37.576 2.272 0.980 0.908 1.000 0.917 C 1.712 12 residues pruned to eliminate duplicates E: 9 20.212 2.198 0.822 0.866 1.000 0.875 CB 1.306 F: 21 22.037 2.140 0.822 0.288 0.950 0.700 CB 1.687 G: 12 27.701 2.156 0.653 0.912 1.000 0.818 CB 1.660 12 residues pruned to eliminate duplicates H: 13 36.429 2.296 0.806 0.895 1.000 0.833 C 1.818 13 residues pruned to eliminate duplicates I: 13 34.699 2.312 0.814 0.903 0.917 0.917 CA 1.858 13 residues pruned to eliminate duplicates J: 11 29.735 2.302 0.570 0.915 1.000 0.700 CB 1.839 11 residues pruned to eliminate duplicates K: 22 28.623 2.153 1.088 0.586 0.905 0.714 CB 1.414 17 residues pruned to eliminate duplicates L: 13 37.407 2.253 0.838 0.937 1.000 0.917 C 1.815 13 residues pruned to eliminate duplicates M: 12 41.197 2.485 0.899 0.919 1.000 1.000 C 1.855 13 residues pruned to eliminate duplicates N: 13 44.549 2.279 1.143 0.941 1.000 0.917 C 1.827 12 residues pruned to eliminate duplicates O: 12 33.999 2.308 0.816 0.816 1.000 0.909 CA 1.858 P: 12 27.501 2.314 0.789 0.724 0.909 0.727 CB 1.800 12 residues pruned to eliminate duplicates Q: 65 55.886 2.289 0.897 0.543 0.938 0.719 CB 1.645 43 residues pruned to eliminate duplicates R: 12 47.730 2.379 1.143 0.927 1.000 0.818 C 1.979 12 residues pruned to eliminate duplicates S: 45 54.121 2.333 1.062 0.670 0.909 0.750 CB 1.594 45 residues pruned to eliminate duplicates T: 22 43.562 2.298 0.674 0.913 0.952 0.952 CB 1.836 22 residues pruned to eliminate duplicates U: 24 43.195 2.226 0.687 0.878 1.000 0.783 CB 1.741 24 residues pruned to eliminate duplicates V: 21 41.339 2.245 0.698 0.918 1.000 0.950 CB 1.710 21 residues pruned to eliminate duplicates W: 21 42.987 2.269 0.752 0.886 1.000 0.800 CB 1.745 21 residues pruned to eliminate duplicates X: 9 10.502 1.892 0.904 0.531 0.875 0.625 CB 1.142 9 residues pruned to eliminate duplicates Y: 14 23.205 2.199 0.660 0.927 1.000 0.923 CB 1.235 14 residues pruned to eliminate duplicates Z: 40 41.433 2.224 0.766 0.688 0.897 0.718 CB 1.585 40 residues pruned to eliminate duplicates Z: 13 33.633 2.256 0.874 0.891 0.917 0.667 C 1.800 13 residues pruned to eliminate duplicates Z: 12 27.443 2.171 0.846 0.923 0.909 0.727 CB 1.597 12 residues pruned to eliminate duplicates Z: 13 25.578 2.269 0.234 0.922 1.000 0.917 C 1.855 13 residues pruned to eliminate duplicates Z: 11 42.513 2.477 1.079 0.857 1.000 1.000 CA 1.925 12 residues pruned to eliminate duplicates Z: 22 52.370 2.394 0.770 0.915 1.000 0.857 CB 1.906 22 residues pruned to eliminate duplicates Z: 12 34.915 2.225 0.996 0.848 1.000 1.000 CA 1.758 12 residues pruned to eliminate duplicates Z: 24 51.318 2.256 0.958 0.891 0.957 0.783 CB 1.821 24 residues pruned to eliminate duplicates Z: 24 50.617 2.234 0.881 0.914 1.000 0.783 CB 1.776 24 residues pruned to eliminate duplicates Z: 21 38.184 2.373 0.424 0.910 0.950 0.900 CB 1.886 21 residues pruned to eliminate duplicates Z: 15 19.955 2.164 0.368 0.893 1.000 0.857 CB 1.292 15 residues pruned to eliminate duplicates Z: 29 48.031 2.378 0.982 0.662 0.893 0.750 CB 1.856 29 residues pruned to eliminate duplicates Z: 23 46.528 2.274 0.727 0.904 1.000 0.773 CB 1.799 23 residues pruned to eliminate duplicates Z: 23 31.277 2.274 0.256 0.875 0.955 0.909 CB 1.779 23 residues pruned to eliminate duplicates Z: 24 39.507 2.211 0.596 0.871 0.957 0.870 CB 1.780 24 residues pruned to eliminate duplicates Z: 20 27.652 2.213 0.243 0.910 1.000 0.947 CB 1.636 20 residues pruned to eliminate duplicates Z: 46 36.811 2.138 0.883 0.555 0.911 0.622 CB 1.418 80 residues pruned to eliminate duplicates Z: 12 40.270 2.453 0.938 0.934 1.000 1.000 C 1.781 12 residues pruned to eliminate duplicates Z: 18 33.704 2.287 0.850 0.769 0.882 0.529 CB 1.725 18 residues pruned to eliminate duplicates Z: 12 28.135 2.234 0.952 0.763 0.909 0.818 CB 1.694 12 residues pruned to eliminate duplicates Z: 11 27.501 2.371 0.459 0.896 1.000 0.800 CB 1.800 Z: 24 51.905 2.230 1.015 0.919 0.957 0.565 CB 1.774 24 residues pruned to eliminate duplicates Z: 11 30.539 2.362 0.585 0.912 1.000 0.800 CB 1.827 11 residues pruned to eliminate duplicates Z: 11 27.316 2.407 0.595 0.765 1.000 1.000 CA 1.778 11 residues pruned to eliminate duplicates Z: 23 42.985 2.287 0.999 0.847 0.864 0.773 CB 1.723 23 residues pruned to eliminate duplicates Z: 34 41.615 2.225 0.806 0.669 0.970 0.727 CB 1.590 34 residues pruned to eliminate duplicates Z: 21 21.936 2.120 0.754 0.632 0.900 0.650 CB 1.295 11 residues pruned to eliminate duplicates Z: 20 51.784 2.375 0.888 0.913 1.000 0.842 CB 1.875 25 residues pruned to eliminate duplicates Z: 11 27.125 2.440 0.577 0.691 1.000 0.800 CA 1.872 11 residues pruned to eliminate duplicates Z: 8 15.778 2.231 0.192 0.880 1.000 1.000 CB 1.625 8 residues pruned to eliminate duplicates Z: 13 32.027 2.353 0.938 0.941 1.000 1.000 CB 1.407 14 residues pruned to eliminate duplicates Z: 22 29.655 2.208 1.000 0.562 0.952 0.714 CB 1.448 9 residues pruned to eliminate duplicates Z: 14 27.311 2.362 0.557 0.791 0.846 0.692 CB 1.887 14 residues pruned to eliminate duplicates Z: 24 52.643 2.210 1.044 0.889 1.000 0.609 CB 1.749 24 residues pruned to eliminate duplicates Z: 24 46.041 2.239 0.725 0.891 1.000 0.826 CB 1.786 24 residues pruned to eliminate duplicates Z: 13 41.456 2.288 1.136 0.933 0.917 0.833 CA 1.865 13 residues pruned to eliminate duplicates Z: 16 29.004 2.266 0.344 0.869 0.933 0.733 CA 1.925 16 residues pruned to eliminate duplicates Z: 7 12.342 2.391 0.276 0.770 0.833 0.667 CA 1.560 Z: 23 36.577 2.263 0.470 0.916 0.955 0.773 CB 1.734 23 residues pruned to eliminate duplicates Z: 14 30.722 2.310 0.710 0.946 1.000 1.000 CB 1.491 14 residues pruned to eliminate duplicates Z: 14 21.419 2.194 0.549 0.931 0.923 0.846 CB 1.324 14 residues pruned to eliminate duplicates Z: 13 11.715 2.018 0.484 0.501 0.750 0.750 CB 1.504 12 residues pruned to eliminate duplicates Z: 12 39.334 2.400 0.797 0.902 1.000 1.000 CA 1.962 12 residues pruned to eliminate duplicates Z: 7 8.583 2.280 0.062 0.767 0.833 0.333 CA 1.370 7 residues pruned to eliminate duplicates Z: 12 32.617 2.111 1.107 0.913 1.000 0.727 CB 1.565 12 residues pruned to eliminate duplicates Z: 14 31.869 2.369 0.430 0.885 1.000 0.846 CB 1.884 14 residues pruned to eliminate duplicates Z: 11 38.536 2.504 0.900 0.852 1.000 1.000 CA 1.895 11 residues pruned to eliminate duplicates Z: 20 22.387 2.185 0.873 0.307 0.895 0.526 CB 1.737 20 residues pruned to eliminate duplicates Z: 14 20.930 2.170 0.637 0.899 0.923 0.923 CB 1.265 14 residues pruned to eliminate duplicates Z: 36 39.587 2.165 1.016 0.617 0.943 0.629 CB 1.456 34 residues pruned to eliminate duplicates Z: 12 40.015 2.390 0.936 0.918 1.000 0.818 C 1.838 12 residues pruned to eliminate duplicates Z: 22 23.799 2.097 0.859 0.377 0.905 0.524 CB 1.680 22 residues pruned to eliminate duplicates Z: 32 29.883 2.181 0.656 0.409 0.968 0.581 CB 1.690 32 residues pruned to eliminate duplicates Z: 29 47.381 2.367 0.977 0.658 0.929 0.714 CB 1.779 29 residues pruned to eliminate duplicates Z: 13 31.308 2.178 1.302 0.595 0.917 0.750 CB 1.795 13 residues pruned to eliminate duplicates Z: 44 49.453 2.369 0.772 0.693 0.930 0.767 CB 1.619 44 residues pruned to eliminate duplicates Z: 11 34.113 2.403 0.833 0.785 1.000 0.900 CA 1.905 11 residues pruned to eliminate duplicates Z: 24 54.127 2.200 1.076 0.886 1.000 0.652 CB 1.784 23 residues pruned to eliminate duplicates Z: 12 15.768 2.123 0.182 0.877 0.909 0.818 CB 1.513 12 residues pruned to eliminate duplicates Z: 23 51.656 2.286 0.956 0.897 1.000 0.773 CB 1.763 23 residues pruned to eliminate duplicates Z: 12 11.562 2.177 0.499 0.462 0.818 0.455 CA 1.358 10 residues pruned to eliminate duplicates Z: 29 49.011 2.398 0.874 0.703 0.964 0.821 CB 1.776 29 residues pruned to eliminate duplicates Z: 21 56.997 2.418 0.936 0.919 1.000 0.800 CB 1.919 21 residues pruned to eliminate duplicates Z: 14 23.499 2.211 0.614 0.930 1.000 0.923 CB 1.277 14 residues pruned to eliminate duplicates Z: 25 51.489 2.150 0.947 0.922 1.000 0.625 CB 1.766 25 residues pruned to eliminate duplicates Z: 11 27.720 2.320 1.063 0.680 0.900 0.900 CA 1.725 11 residues pruned to eliminate duplicates Z: 24 37.654 2.203 0.651 0.883 0.913 0.739 CB 1.709 24 residues pruned to eliminate duplicates Z: 23 53.346 2.322 0.959 0.897 0.955 0.864 CB 1.874 24 residues pruned to eliminate duplicates Z: 21 17.237 2.119 0.787 0.297 0.850 0.650 CB 1.503 21 residues pruned to eliminate duplicates Z: 21 57.071 2.396 0.971 0.918 1.000 0.850 CB 1.906 21 residues pruned to eliminate duplicates Z: 11 22.705 2.303 0.826 0.458 1.000 0.700 CB 1.782 11 residues pruned to eliminate duplicates Z: 13 26.728 2.113 0.712 0.771 1.000 0.750 CB 1.677 13 residues pruned to eliminate duplicates Z: 11 26.044 2.313 0.472 0.925 1.000 0.800 CB 1.698 11 residues pruned to eliminate duplicates Z: 11 33.786 2.307 0.869 0.934 1.000 0.800 CB 1.729 11 residues pruned to eliminate duplicates Z: 29 47.051 2.377 1.078 0.655 0.893 0.643 CB 1.745 29 residues pruned to eliminate duplicates Z: 21 32.750 2.204 0.367 0.921 1.000 0.950 CB 1.710 21 residues pruned to eliminate duplicates Z: 24 51.373 2.205 1.072 0.871 0.957 0.609 CB 1.788 24 residues pruned to eliminate duplicates Z: 24 41.569 2.190 0.696 0.846 1.000 0.565 CB 1.734 24 residues pruned to eliminate duplicates Z: 13 37.037 2.327 0.756 0.899 1.000 0.917 C 1.870 13 residues pruned to eliminate duplicates Z: 24 16.353 2.110 0.678 0.297 0.783 0.435 CA 1.544 33 residues pruned to eliminate duplicates Z: 41 42.320 2.231 0.768 0.633 0.950 0.700 CB 1.577 34 residues pruned to eliminate duplicates Z: 21 27.784 2.175 0.355 0.885 0.950 0.850 CB 1.601 21 residues pruned to eliminate duplicates Z: 10 14.268 2.123 0.761 0.579 0.778 0.667 CB 1.516 10 residues pruned to eliminate duplicates Z: 11 39.879 2.490 1.004 0.822 1.000 1.000 CB 1.912 11 residues pruned to eliminate duplicates Z: 11 23.180 2.099 0.529 0.893 1.000 1.000 CB 1.640 11 residues pruned to eliminate duplicates Z: 23 47.807 2.293 0.922 0.883 0.955 0.591 CB 1.752 23 residues pruned to eliminate duplicates Z: 20 17.791 2.183 0.549 0.301 0.947 0.684 CB 1.591 20 residues pruned to eliminate duplicates Z: 25 25.677 2.154 0.674 0.669 0.917 0.833 CB 1.356 25 residues pruned to eliminate duplicates Z: 41 43.321 2.193 0.845 0.611 0.975 0.750 CB 1.562 41 residues pruned to eliminate duplicates Z: 13 19.908 2.160 0.294 0.904 1.000 1.000 CB 1.465 13 residues pruned to eliminate duplicates Z: 13 19.885 2.117 0.768 0.484 0.917 0.583 CB 1.700 13 residues pruned to eliminate duplicates Z: 15 35.668 2.305 0.986 0.880 1.000 1.000 CB 1.509 15 residues pruned to eliminate duplicates Z: 41 45.559 2.245 0.843 0.626 0.925 0.625 CB 1.672 41 residues pruned to eliminate duplicates Z: 11 4.359 1.758 0.531 0.113 0.700 0.400 CB 1.193 11 residues pruned to eliminate duplicates Z: 33 26.660 2.081 0.752 0.491 0.844 0.531 CA 1.545 26 residues pruned to eliminate duplicates Z: 37 25.657 2.095 0.763 0.474 0.833 0.639 CB 1.427 133 residues pruned to eliminate duplicates Z: 12 13.741 1.969 0.586 0.572 0.909 0.636 CB 1.361 Z: 11 18.088 2.012 0.566 0.871 1.000 0.900 CB 1.324 Z: 11 40.329 2.476 1.065 0.834 1.000 1.000 CA 1.871 Z: 6 14.263 2.382 0.499 0.801 0.800 0.600 CB 1.717 Z: 20 29.350 2.409 0.730 0.551 0.895 0.526 CA 1.719 6 residues pruned to eliminate duplicates Z: 28 49.739 2.411 0.947 0.675 0.963 0.741 CB 1.802 28 residues pruned to eliminate duplicates Z: 13 20.188 2.039 0.670 0.668 0.917 0.667 CB 1.599 12 residues pruned to eliminate duplicates Z: 11 34.623 2.439 0.866 0.830 1.000 1.000 CB 1.809 11 residues pruned to eliminate duplicates Z: 14 21.069 2.248 0.422 0.908 1.000 1.000 CB 1.298 14 residues pruned to eliminate duplicates Z: 46 53.922 2.372 0.968 0.637 0.933 0.711 CB 1.622 46 residues pruned to eliminate duplicates Z: 12 23.963 2.262 0.742 0.729 0.909 0.818 CB 1.641 12 residues pruned to eliminate duplicates Z: 29 44.753 2.355 0.980 0.631 0.929 0.643 CB 1.727 29 residues pruned to eliminate duplicates Z: 15 21.517 2.136 0.933 0.580 0.929 0.714 CB 1.389 Z: 15 20.816 2.056 0.801 0.433 1.000 0.857 CB 1.611 15 residues pruned to eliminate duplicates Z: 11 20.021 2.129 0.292 0.932 1.000 1.000 CB 1.608 11 residues pruned to eliminate duplicates Z: 12 17.332 2.080 1.226 0.490 0.818 0.636 CB 1.393 13 residues pruned to eliminate duplicates Z: 6 16.050 2.385 0.346 0.829 1.000 0.600 CB 1.682 6 residues pruned to eliminate duplicates Z: 34 38.666 2.210 0.658 0.679 0.939 0.758 CB 1.659 7 residues pruned to eliminate duplicates Z: 23 15.681 1.974 0.609 0.297 0.864 0.455 CB 1.530 23 residues pruned to eliminate duplicates Z: 27 35.765 2.223 1.083 0.654 0.962 0.731 CB 1.365 26 residues pruned to eliminate duplicates Z: 16 14.073 2.062 0.229 0.663 0.867 0.800 CB 1.423 12 residues pruned to eliminate duplicates Z: 19 35.090 2.221 0.575 0.902 1.000 0.833 CB 1.687 19 residues pruned to eliminate duplicates Z: 44 62.055 2.362 1.113 0.690 0.953 0.721 CB 1.670 45 residues pruned to eliminate duplicates Z: 11 29.667 2.299 0.893 0.811 1.000 1.000 CB 1.645 11 residues pruned to eliminate duplicates Z: 14 38.158 2.292 1.145 0.951 1.000 1.000 CB 1.483 14 residues pruned to eliminate duplicates Z: 11 6.354 1.742 0.377 0.354 0.900 0.600 CB 1.090 11 residues pruned to eliminate duplicates Z: 6 3.346 1.594 0.644 0.472 0.600 0.600 CA 0.979 6 residues pruned to eliminate duplicates Z: 14 22.427 2.064 0.572 0.789 1.000 0.846 CA 1.487 14 residues pruned to eliminate duplicates Z: 16 25.689 2.185 0.668 0.784 0.867 0.800 CB 1.636 16 residues pruned to eliminate duplicates Z: 33 43.484 2.235 0.862 0.677 0.938 0.750 CB 1.674 33 residues pruned to eliminate duplicates Z: 23 56.669 2.313 1.034 0.916 0.955 0.727 CB 1.900 30 residues pruned to eliminate duplicates Z: 13 45.964 2.207 1.323 0.920 1.000 0.833 C 1.823 13 residues pruned to eliminate duplicates Z: 12 24.391 2.066 1.128 0.720 0.909 0.636 CB 1.508 12 residues pruned to eliminate duplicates Z: 33 37.380 2.200 0.728 0.662 0.938 0.719 CB 1.595 33 residues pruned to eliminate duplicates Z: 12 32.213 2.355 1.038 0.787 0.909 0.909 CB 1.729 13 residues pruned to eliminate duplicates Z: 44 55.728 2.344 1.018 0.702 0.930 0.814 CB 1.607 44 residues pruned to eliminate duplicates Z: 15 21.272 2.176 0.699 0.359 1.000 0.643 CA 1.789 15 residues pruned to eliminate duplicates Z: 17 23.106 2.143 0.999 0.740 0.812 0.688 CB 1.339 17 residues pruned to eliminate duplicates Z: 32 23.500 2.198 0.533 0.383 0.903 0.645 CB 1.569 32 residues pruned to eliminate duplicates Z: 54 52.237 2.271 0.903 0.581 0.925 0.755 CB 1.661 54 residues pruned to eliminate duplicates Z: 6 8.269 1.773 0.147 0.720 1.000 0.800 CA 1.490 6 residues pruned to eliminate duplicates Z: 30 42.042 2.314 0.862 0.659 0.931 0.586 CB 1.679 30 residues pruned to eliminate duplicates Z: 21 29.578 2.273 0.765 0.552 1.000 0.650 CB 1.567 21 residues pruned to eliminate duplicates Z: 8 8.482 2.013 0.442 0.387 0.857 0.429 CB 1.452 5 residues pruned to eliminate duplicates Z: 10 39.370 2.574 1.009 0.813 1.000 1.000 CB 1.933 10 residues pruned to eliminate duplicates Z: 19 17.250 2.074 0.678 0.295 0.889 0.611 CB 1.653 19 residues pruned to eliminate duplicates Z: 53 33.819 2.137 0.739 0.415 0.942 0.577 CB 1.464 53 residues pruned to eliminate duplicates Z: 14 31.328 2.229 1.032 0.943 1.000 0.923 CB 1.329 14 residues pruned to eliminate duplicates Z: 13 11.138 1.985 0.569 0.542 0.833 0.583 CB 1.189 16 residues pruned to eliminate duplicates Z: 19 23.313 2.190 0.916 0.491 0.833 0.500 CB 1.585 19 residues pruned to eliminate duplicates Z: 25 36.597 2.213 0.965 0.627 0.958 0.583 CB 1.591 25 residues pruned to eliminate duplicates Z: 12 23.975 2.256 0.929 0.553 0.909 0.545 CB 1.735 12 residues pruned to eliminate duplicates Z: 12 19.998 2.219 0.716 0.822 0.909 0.818 CB 1.317 12 residues pruned to eliminate duplicates Z: 14 34.042 2.248 1.053 0.756 0.923 0.846 CA 1.765 14 residues pruned to eliminate duplicates Z: 8 18.326 1.956 0.891 0.799 1.000 0.857 CA 1.442 8 residues pruned to eliminate duplicates Z: 12 19.591 2.038 0.320 0.907 1.000 0.727 CB 1.561 15 residues pruned to eliminate duplicates Z: 10 6.354 1.842 0.357 0.484 0.667 0.667 CA 1.291 10 residues pruned to eliminate duplicates Z: 38 59.884 2.374 1.089 0.683 0.973 0.784 CB 1.725 38 residues pruned to eliminate duplicates Z: 26 46.340 2.398 0.893 0.681 1.000 0.800 CB 1.729 27 residues pruned to eliminate duplicates Z: 15 29.467 2.222 0.795 0.929 1.000 0.929 CB 1.382 15 residues pruned to eliminate duplicates Z: 7 6.851 1.366 0.640 0.873 1.000 1.000 C 0.910 Z: 12 17.256 2.332 0.789 0.424 0.818 0.455 CB 1.649 12 residues pruned to eliminate duplicates Z: 7 3.479 1.605 0.200 0.332 0.833 0.333 CA 1.063 5 residues pruned to eliminate duplicates Z: 12 27.737 2.125 1.007 0.780 1.000 0.818 CA 1.532 12 residues pruned to eliminate duplicates Z: 7 3.728 1.614 0.169 0.248 0.833 0.667 C 1.294 7 residues pruned to eliminate duplicates Z: 13 17.374 2.004 0.531 0.586 1.000 0.667 CA 1.505 15 residues pruned to eliminate duplicates Z: 9 18.649 2.196 0.669 0.776 1.000 0.875 CB 1.410 9 residues pruned to eliminate duplicates Z: 19 21.347 2.004 0.708 0.598 0.944 0.778 CB 1.418 19 residues pruned to eliminate duplicates Z: 6 2.662 1.259 0.497 0.826 0.800 0.800 N 0.595 6 residues pruned to eliminate duplicates Z: 13 18.572 2.127 0.501 0.639 0.917 0.583 CB 1.608 10 residues pruned to eliminate duplicates Z: 10 9.999 1.921 0.668 0.533 0.667 0.556 CB 1.511 10 residues pruned to eliminate duplicates Z: 11 8.438 1.937 0.213 0.485 0.900 0.700 CA 1.281 10 residues pruned to eliminate duplicates Z: 24 24.907 2.214 0.484 0.644 0.913 0.739 CB 1.513 32 residues pruned to eliminate duplicates Z: 11 13.521 2.191 0.579 0.424 0.900 0.600 CB 1.486 11 residues pruned to eliminate duplicates Z: 6 4.509 1.475 0.634 0.289 1.000 0.800 CB 1.061 Z: 17 20.769 2.120 0.633 0.683 0.938 0.812 CB 1.352 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 7.496 1.728 0.725 0.442 1.000 1.000 C 1.194 6 residues pruned to eliminate duplicates Z: 12 31.487 2.351 0.791 0.767 1.000 0.909 CA 1.780 12 residues pruned to eliminate duplicates Z: 12 29.212 2.326 0.876 0.736 0.909 0.909 CA 1.795 12 residues pruned to eliminate duplicates Z: 11 38.505 2.493 0.987 0.787 1.000 1.000 CA 1.910 11 residues pruned to eliminate duplicates Z: 13 30.413 2.182 0.813 0.797 1.000 1.000 CA 1.711 13 residues pruned to eliminate duplicates Z: 12 30.359 2.317 0.818 0.731 1.000 0.909 CB 1.765 12 residues pruned to eliminate duplicates Z: 11 39.859 2.483 0.993 0.821 1.000 1.000 CB 1.928 11 residues pruned to eliminate duplicates Z: 6 4.867 1.787 1.300 0.288 0.800 0.200 CB 0.840 6 residues pruned to eliminate duplicates Z: 42 46.021 2.206 0.888 0.619 0.976 0.634 CB 1.581 42 residues pruned to eliminate duplicates Z: 42 44.066 2.207 0.834 0.633 0.951 0.659 CB 1.578 42 residues pruned to eliminate duplicates Z: 37 46.937 2.249 0.945 0.635 0.972 0.778 CB 1.621 37 residues pruned to eliminate duplicates Z: 42 43.298 2.204 0.925 0.613 0.927 0.683 CB 1.545 42 residues pruned to eliminate duplicates Z: 41 45.521 2.241 0.821 0.634 0.975 0.675 CB 1.595 41 residues pruned to eliminate duplicates Z: 41 47.351 2.267 0.885 0.648 0.950 0.700 CB 1.607 41 residues pruned to eliminate duplicates Z: 45 41.955 2.114 0.964 0.574 0.932 0.636 CB 1.523 45 residues pruned to eliminate duplicates Z: 41 45.030 2.256 0.859 0.640 0.925 0.675 CB 1.609 41 residues pruned to eliminate duplicates Z: 42 40.468 2.214 0.747 0.636 0.902 0.683 CB 1.594 42 residues pruned to eliminate duplicates Z: 40 48.531 2.278 0.861 0.649 0.974 0.667 CB 1.638 40 residues pruned to eliminate duplicates Z: 41 44.883 2.225 0.853 0.623 0.950 0.725 CB 1.612 41 residues pruned to eliminate duplicates Z: 38 50.271 2.327 0.807 0.711 0.973 0.703 CB 1.667 38 residues pruned to eliminate duplicates Z: 24 46.836 2.239 0.830 0.872 0.957 0.696 CB 1.816 24 residues pruned to eliminate duplicates Z: 41 47.765 2.259 0.917 0.648 0.950 0.750 CB 1.599 41 residues pruned to eliminate duplicates Z: 40 50.264 2.294 0.929 0.660 0.949 0.641 CB 1.653 40 residues pruned to eliminate duplicates Z: 41 49.361 2.249 1.017 0.625 0.950 0.625 CB 1.610 41 residues pruned to eliminate duplicates Z: 38 45.471 2.218 0.931 0.632 0.919 0.595 CB 1.677 38 residues pruned to eliminate duplicates Z: 42 47.679 2.197 0.993 0.628 0.951 0.634 CB 1.585 42 residues pruned to eliminate duplicates Z: 42 43.327 2.189 0.947 0.625 0.902 0.634 CB 1.564 42 residues pruned to eliminate duplicates Z: 41 50.855 2.251 1.034 0.646 0.950 0.725 CB 1.613 41 residues pruned to eliminate duplicates Z: 41 50.974 2.248 1.047 0.646 0.975 0.675 CB 1.568 41 residues pruned to eliminate duplicates Z: 40 53.364 2.300 1.036 0.661 0.949 0.641 CB 1.657 40 residues pruned to eliminate duplicates Z: 42 48.818 2.192 1.050 0.631 0.951 0.610 CB 1.576 42 residues pruned to eliminate duplicates Z: 41 49.812 2.250 0.939 0.649 0.975 0.625 CB 1.611 41 residues pruned to eliminate duplicates Z: 40 49.352 2.276 0.959 0.651 0.949 0.667 CB 1.623 40 residues pruned to eliminate duplicates Z: 40 52.192 2.279 0.977 0.660 0.974 0.615 CB 1.642 40 residues pruned to eliminate duplicates Z: 16 28.457 2.248 0.783 0.797 1.000 0.867 CB 1.413 16 residues pruned to eliminate duplicates Z: 17 24.971 2.145 0.972 0.756 0.938 0.812 CB 1.253 17 residues pruned to eliminate duplicates Z: 44 54.518 2.368 0.925 0.658 0.953 0.744 CB 1.651 44 residues pruned to eliminate duplicates Z: 16 24.526 2.298 0.758 0.730 0.933 0.800 CB 1.366 16 residues pruned to eliminate duplicates Z: 15 33.573 2.344 0.977 0.787 1.000 0.929 CB 1.505 15 residues pruned to eliminate duplicates Z: 44 57.986 2.404 0.959 0.673 0.953 0.837 CB 1.679 44 residues pruned to eliminate duplicates Z: 16 25.066 2.231 0.928 0.742 0.933 0.800 CB 1.298 16 residues pruned to eliminate duplicates Z: 43 59.512 2.419 1.008 0.655 0.952 0.833 CB 1.718 43 residues pruned to eliminate duplicates Z: 15 34.833 2.353 1.036 0.790 1.000 0.929 CB 1.507 15 residues pruned to eliminate duplicates Z: 44 52.880 2.389 0.839 0.668 0.953 0.767 CB 1.649 44 residues pruned to eliminate duplicates Z: 45 57.090 2.363 0.975 0.690 0.932 0.795 CB 1.663 45 residues pruned to eliminate duplicates Z: 44 56.516 2.379 1.076 0.642 0.930 0.698 CB 1.643 44 residues pruned to eliminate duplicates Z: 16 29.281 2.261 1.038 0.743 1.000 0.867 CB 1.320 16 residues pruned to eliminate duplicates Z: 19 26.517 2.266 0.326 0.695 0.944 0.778 CA 1.843 19 residues pruned to eliminate duplicates Z: 43 58.335 2.423 0.945 0.685 0.952 0.786 CB 1.693 43 residues pruned to eliminate duplicates Z: 16 38.186 2.267 0.904 0.813 0.933 0.867 C 1.863 16 residues pruned to eliminate duplicates Z: 43 61.151 2.398 1.119 0.668 0.952 0.738 CB 1.668 43 residues pruned to eliminate duplicates Z: 40 54.988 2.352 1.025 0.676 0.949 0.821 CB 1.657 40 residues pruned to eliminate duplicates Z: 29 53.629 2.412 1.103 0.655 0.964 0.679 CB 1.793 29 residues pruned to eliminate duplicates Z: 28 50.322 2.453 0.958 0.659 0.963 0.704 CB 1.806 28 residues pruned to eliminate duplicates Z: 30 50.757 2.344 1.051 0.661 0.966 0.655 CB 1.749 30 residues pruned to eliminate duplicates Z: 27 63.920 2.541 1.229 0.685 0.962 0.769 CB 1.942 27 residues pruned to eliminate duplicates Z: 45 53.796 2.342 1.033 0.646 0.909 0.682 CB 1.636 45 residues pruned to eliminate duplicates Z: 27 56.277 2.540 1.041 0.648 0.962 0.692 CB 1.928 27 residues pruned to eliminate duplicates Z: 41 52.059 2.317 1.037 0.665 0.950 0.750 CB 1.576 40 residues pruned to eliminate duplicates Z: 13 43.605 2.324 1.324 0.890 0.917 0.667 CA 1.829 13 residues pruned to eliminate duplicates Z: 43 65.944 2.422 1.154 0.691 0.952 0.738 CB 1.720 44 residues pruned to eliminate duplicates Z: 15 42.754 2.354 1.312 0.725 0.929 0.429 CB 1.846 15 residues pruned to eliminate duplicates Z: 28 58.918 2.505 1.128 0.673 0.963 0.815 CB 1.884 28 residues pruned to eliminate duplicates Z: 44 59.867 2.406 1.008 0.681 0.953 0.744 CB 1.679 44 residues pruned to eliminate duplicates Z: 28 54.284 2.447 1.156 0.660 0.926 0.741 CB 1.844 28 residues pruned to eliminate duplicates Z: 6 25.585 2.401 1.077 0.768 1.000 1.000 CA 1.809 6 residues pruned to eliminate duplicates Z: 29 52.454 2.418 1.017 0.670 0.929 0.750 CB 1.871 29 residues pruned to eliminate duplicates Z: 28 23.970 2.122 0.621 0.504 0.852 0.630 CB 1.568 29 residues pruned to eliminate duplicates Z: 15 16.825 2.056 0.392 0.709 0.857 0.786 CB 1.516 15 residues pruned to eliminate duplicates Z: 13 25.729 2.143 0.655 0.841 1.000 0.750 CB 1.562 15 residues pruned to eliminate duplicates Z: 10 26.719 2.322 0.407 0.921 1.000 0.889 CB 1.918 10 residues pruned to eliminate duplicates Z: 26 24.160 2.179 0.570 0.586 0.880 0.600 CB 1.478 26 residues pruned to eliminate duplicates Z: 22 17.776 2.172 0.559 0.527 0.810 0.524 CB 1.377 22 residues pruned to eliminate duplicates Z: 46 31.930 2.010 0.650 0.517 0.978 0.600 CB 1.443 46 residues pruned to eliminate duplicates Z: 34 34.390 2.250 0.809 0.614 0.909 0.576 CB 1.452 33 residues pruned to eliminate duplicates Z: 11 37.248 2.368 0.982 0.925 1.000 0.700 CB 1.761 11 residues pruned to eliminate duplicates Z: 22 30.613 2.320 0.712 0.654 0.905 0.810 CB 1.611 22 residues pruned to eliminate duplicates Z: 11 35.214 2.377 0.821 0.915 1.000 0.900 CB 1.818 11 residues pruned to eliminate duplicates Z: 28 24.447 2.095 0.701 0.501 0.926 0.481 CB 1.424 28 residues pruned to eliminate duplicates Z: 36 40.351 2.191 0.821 0.622 0.971 0.657 CB 1.568 36 residues pruned to eliminate duplicates Z: 35 38.800 2.272 0.820 0.590 0.971 0.618 CB 1.522 35 residues pruned to eliminate duplicates Z: 22 30.388 2.280 0.689 0.647 0.952 0.810 CB 1.576 22 residues pruned to eliminate duplicates Z: 7 6.278 1.738 1.176 0.390 0.833 0.500 CB 0.914 7 residues pruned to eliminate duplicates Z: 30 25.464 2.124 0.807 0.529 0.897 0.621 CB 1.336 30 residues pruned to eliminate duplicates Z: 23 20.518 2.145 0.901 0.523 0.818 0.591 CB 1.281 23 residues pruned to eliminate duplicates Z: 34 36.441 2.244 0.730 0.583 0.970 0.758 CB 1.556 34 residues pruned to eliminate duplicates Z: 12 11.662 1.953 0.733 0.456 0.818 0.545 CB 1.329 12 residues pruned to eliminate duplicates Z: 33 26.898 2.149 0.646 0.555 0.875 0.625 CB 1.456 33 residues pruned to eliminate duplicates Z: 8 8.113 1.492 1.535 0.340 0.857 0.429 CA 1.127 8 residues pruned to eliminate duplicates Z: 22 23.068 2.184 0.899 0.547 0.857 0.571 CB 1.353 22 residues pruned to eliminate duplicates Z: 11 21.962 2.246 1.237 0.571 0.900 0.700 CB 1.433 11 residues pruned to eliminate duplicates Z: 11 29.750 2.242 0.969 0.719 1.000 0.900 CA 1.749 11 residues pruned to eliminate duplicates Z: 12 17.830 2.130 1.280 0.543 0.727 0.636 CB 1.460 12 residues pruned to eliminate duplicates Z: 36 35.435 2.184 1.106 0.515 0.943 0.571 CB 1.361 35 residues pruned to eliminate duplicates Z: 10 12.536 2.152 0.432 0.586 0.889 0.667 CA 1.404 10 residues pruned to eliminate duplicates Z: 14 10.687 2.031 0.699 0.402 0.769 0.769 CA 1.238 14 residues pruned to eliminate duplicates Z: 16 15.041 2.163 0.458 0.409 0.867 0.467 CA 1.564 11 residues pruned to eliminate duplicates Z: 7 13.343 2.418 0.189 0.775 1.000 0.667 CA 1.486 7 residues pruned to eliminate duplicates Z: 46 37.984 2.270 0.769 0.542 0.889 0.756 CB 1.523 46 residues pruned to eliminate duplicates Z: 12 14.559 2.284 0.453 0.459 0.909 0.545 CA 1.517 12 residues pruned to eliminate duplicates Z: 23 25.501 2.219 0.881 0.484 0.864 0.636 CB 1.533 23 residues pruned to eliminate duplicates Z: 23 18.881 2.021 0.718 0.331 0.955 0.545 CB 1.461 23 residues pruned to eliminate duplicates Z: 20 24.252 2.262 0.825 0.318 0.947 0.526 CB 1.739 20 residues pruned to eliminate duplicates Z: 22 20.343 2.126 0.739 0.328 0.905 0.571 CB 1.603 22 residues pruned to eliminate duplicates Z: 20 21.788 2.258 0.801 0.289 0.895 0.684 CB 1.740 20 residues pruned to eliminate duplicates Z: 68 44.006 2.221 0.794 0.474 0.940 0.612 CB 1.474 117 residues pruned to eliminate duplicates Z: 22 19.036 2.138 0.716 0.269 0.905 0.619 CB 1.627 22 residues pruned to eliminate duplicates Z: 53 36.318 2.243 0.737 0.422 0.923 0.577 CB 1.519 53 residues pruned to eliminate duplicates Z: 65 57.051 2.303 0.928 0.540 0.953 0.719 CB 1.620 64 residues pruned to eliminate duplicates Z: 6 7.234 1.884 0.841 0.426 1.000 0.600 CB 1.007 6 residues pruned to eliminate duplicates Z: 20 25.416 2.259 0.913 0.319 0.947 0.684 CB 1.740 20 residues pruned to eliminate duplicates Z: 21 21.597 2.157 0.872 0.300 0.900 0.650 CB 1.661 21 residues pruned to eliminate duplicates Z: 32 27.131 2.238 0.684 0.355 0.903 0.548 CB 1.674 32 residues pruned to eliminate duplicates Z: 33 29.598 2.199 0.785 0.386 0.906 0.562 CB 1.661 33 residues pruned to eliminate duplicates Z: 22 17.807 2.106 0.777 0.260 0.905 0.667 CB 1.510 22 residues pruned to eliminate duplicates Z: 22 22.304 2.138 0.712 0.322 0.952 0.619 CB 1.699 22 residues pruned to eliminate duplicates Z: 65 58.131 2.276 0.961 0.557 0.938 0.719 CB 1.642 65 residues pruned to eliminate duplicates Z: 66 45.475 2.222 0.790 0.479 0.923 0.554 CB 1.569 66 residues pruned to eliminate duplicates 111 residues left after pruning, divided into chains as follows: A: 11 B: 34 C: 66 CC for partial structure against native data = 29.82 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.439, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.501, Connect. = 0.787 for dens.mod. cycle 2 = 0.300, Contrast = 0.591, Connect. = 0.818 for dens.mod. cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.823 for dens.mod. cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.827 for dens.mod. cycle 5 = 0.300, Contrast = 0.618, Connect. = 0.831 for dens.mod. cycle 6 = 0.300, Contrast = 0.624, Connect. = 0.834 for dens.mod. cycle 7 = 0.300, Contrast = 0.629, Connect. = 0.836 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.837 for dens.mod. cycle 9 = 0.300, Contrast = 0.636, Connect. = 0.838 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1490 peaks > 0.5 sigma used to seed fragment search Space for about 206 unique residues taking solvent into account 242 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 34.478 2.336 0.648 0.908 1.000 0.833 C 1.836 B: 13 36.296 2.311 0.813 0.923 0.917 0.667 CA 1.917 13 residues pruned to eliminate duplicates C: 13 36.336 2.333 0.698 0.905 1.000 0.750 CB 1.885 13 residues pruned to eliminate duplicates D: 13 37.643 2.335 0.697 0.906 1.000 0.917 C 1.950 13 residues pruned to eliminate duplicates E: 15 22.736 2.287 0.363 0.922 0.929 0.929 CB 1.476 F: 12 35.420 2.465 0.530 0.929 1.000 0.818 CA 1.981 12 residues pruned to eliminate duplicates G: 45 54.265 2.395 0.977 0.637 0.909 0.636 CB 1.671 28 residues pruned to eliminate duplicates H: 22 24.780 2.272 0.622 0.363 0.952 0.524 CA 1.785 I: 14 22.754 2.321 0.350 0.937 1.000 0.923 CB 1.402 14 residues pruned to eliminate duplicates J: 13 30.248 2.321 0.469 0.916 1.000 0.917 CA 1.808 13 residues pruned to eliminate duplicates K: 42 42.015 2.252 0.780 0.623 0.902 0.732 CB 1.614 L: 13 40.561 2.322 0.955 0.914 1.000 0.917 CA 1.824 13 residues pruned to eliminate duplicates M: 15 27.973 2.276 0.817 0.877 0.929 0.857 CB 1.414 16 residues pruned to eliminate duplicates N: 16 21.323 2.160 0.622 0.834 0.867 0.867 CB 1.359 16 residues pruned to eliminate duplicates O: 12 35.456 2.465 0.511 0.927 1.000 0.909 CB 2.011 12 residues pruned to eliminate duplicates P: 18 24.648 2.297 0.201 0.836 0.882 0.882 CB 1.839 18 residues pruned to eliminate duplicates Q: 12 38.730 2.459 0.767 0.932 1.000 1.000 C 1.878 12 residues pruned to eliminate duplicates R: 24 37.347 2.292 0.523 0.865 0.913 0.783 CB 1.790 24 residues pruned to eliminate duplicates S: 12 31.203 2.411 0.874 0.732 0.909 0.909 CB 1.860 T: 15 14.606 2.358 0.351 0.295 0.857 0.643 CB 1.798 15 residues pruned to eliminate duplicates U: 12 33.933 2.404 0.933 0.806 0.909 0.909 CA 1.854 12 residues pruned to eliminate duplicates V: 13 44.590 2.327 1.048 0.930 1.000 0.833 C 1.889 13 residues pruned to eliminate duplicates W: 24 38.626 2.286 0.502 0.859 1.000 0.783 CB 1.726 24 residues pruned to eliminate duplicates X: 24 41.960 2.289 0.559 0.887 1.000 0.652 CB 1.768 24 residues pruned to eliminate duplicates Y: 21 45.457 2.267 0.798 0.913 1.000 0.750 CB 1.765 27 residues pruned to eliminate duplicates Z: 24 47.848 2.297 0.694 0.874 1.000 0.739 CB 1.866 24 residues pruned to eliminate duplicates Z: 22 36.084 2.342 0.398 0.890 0.952 0.857 CB 1.816 22 residues pruned to eliminate duplicates Z: 20 48.269 2.350 0.865 0.930 1.000 0.684 CB 1.767 20 residues pruned to eliminate duplicates Z: 12 41.257 2.410 1.077 0.921 0.909 0.909 CB 1.924 12 residues pruned to eliminate duplicates Z: 24 42.797 2.285 0.630 0.875 0.957 0.826 CB 1.822 24 residues pruned to eliminate duplicates Z: 12 23.032 2.353 0.576 0.664 0.909 0.727 CB 1.769 12 residues pruned to eliminate duplicates Z: 19 57.194 2.483 0.959 0.936 1.000 0.889 CB 1.931 21 residues pruned to eliminate duplicates Z: 12 34.971 2.355 0.897 0.797 1.000 0.909 CA 1.821 12 residues pruned to eliminate duplicates Z: 13 31.856 2.290 0.552 0.921 1.000 1.000 C 1.821 13 residues pruned to eliminate duplicates Z: 22 57.601 2.398 1.023 0.908 0.952 0.619 CB 1.933 22 residues pruned to eliminate duplicates Z: 43 53.984 2.422 0.909 0.646 0.929 0.786 CB 1.693 44 residues pruned to eliminate duplicates Z: 11 37.812 2.523 0.898 0.816 1.000 1.000 CB 1.896 12 residues pruned to eliminate duplicates Z: 44 55.222 2.415 0.915 0.662 0.907 0.744 CB 1.727 44 residues pruned to eliminate duplicates Z: 13 34.424 2.248 0.857 0.926 0.917 0.750 CA 1.821 13 residues pruned to eliminate duplicates Z: 12 34.977 2.469 0.485 0.935 1.000 1.000 CA 2.004 12 residues pruned to eliminate duplicates Z: 41 48.278 2.305 0.851 0.641 0.950 0.675 CB 1.652 42 residues pruned to eliminate duplicates Z: 13 24.654 2.298 0.180 0.907 1.000 0.917 CB 1.866 13 residues pruned to eliminate duplicates Z: 13 38.739 2.295 0.978 0.932 1.000 0.833 C 1.720 13 residues pruned to eliminate duplicates Z: 24 51.291 2.279 0.954 0.898 0.957 0.652 CB 1.795 24 residues pruned to eliminate duplicates Z: 14 33.966 2.387 0.777 0.933 1.000 0.923 CB 1.550 14 residues pruned to eliminate duplicates Z: 21 40.315 2.323 0.620 0.852 0.950 0.700 CB 1.864 21 residues pruned to eliminate duplicates Z: 24 42.967 2.301 0.735 0.863 0.913 0.783 CB 1.803 22 residues pruned to eliminate duplicates Z: 25 44.051 2.197 0.909 0.852 0.917 0.625 CB 1.729 25 residues pruned to eliminate duplicates Z: 24 51.322 2.305 0.841 0.903 1.000 0.783 CB 1.798 24 residues pruned to eliminate duplicates Z: 12 27.193 2.371 0.607 0.708 1.000 0.909 CA 1.781 12 residues pruned to eliminate duplicates Z: 23 46.368 2.375 0.643 0.901 0.955 0.727 CB 1.894 23 residues pruned to eliminate duplicates Z: 19 24.027 2.081 0.746 0.685 1.000 0.667 CB 1.316 Z: 23 39.245 2.347 0.521 0.868 0.955 0.909 CB 1.796 23 residues pruned to eliminate duplicates Z: 12 30.489 2.428 0.451 0.917 1.000 0.909 CB 1.841 12 residues pruned to eliminate duplicates Z: 12 31.173 2.349 0.862 0.777 0.909 0.818 CA 1.852 11 residues pruned to eliminate duplicates Z: 12 20.164 1.841 0.784 0.929 1.000 0.636 CB 1.296 12 residues pruned to eliminate duplicates Z: 39 52.915 2.427 0.932 0.696 0.921 0.763 CB 1.662 39 residues pruned to eliminate duplicates Z: 11 26.386 1.941 1.382 0.684 1.000 0.800 CB 1.524 Z: 11 33.247 2.429 0.831 0.780 1.000 0.900 CB 1.848 11 residues pruned to eliminate duplicates Z: 24 43.175 2.271 0.720 0.841 0.957 0.652 CB 1.796 24 residues pruned to eliminate duplicates Z: 8 27.449 2.534 1.088 0.668 1.000 0.857 CB 1.678 8 residues pruned to eliminate duplicates Z: 24 39.319 2.272 0.643 0.836 0.913 0.739 CB 1.801 24 residues pruned to eliminate duplicates Z: 24 33.609 2.284 0.242 0.853 1.000 0.739 CB 1.826 24 residues pruned to eliminate duplicates Z: 24 48.520 2.298 0.943 0.893 0.913 0.609 CB 1.781 24 residues pruned to eliminate duplicates Z: 51 46.448 2.333 0.729 0.482 0.920 0.700 CB 1.801 51 residues pruned to eliminate duplicates Z: 12 18.580 1.886 0.479 0.914 1.000 0.727 CB 1.421 12 residues pruned to eliminate duplicates Z: 31 51.827 2.480 1.083 0.575 0.900 0.667 CB 1.895 31 residues pruned to eliminate duplicates Z: 6 10.478 1.909 0.181 0.757 1.000 0.800 C 1.655 6 residues pruned to eliminate duplicates Z: 22 59.733 2.422 1.098 0.877 0.952 0.667 CB 1.956 24 residues pruned to eliminate duplicates Z: 28 52.127 2.487 0.862 0.702 0.963 0.778 CB 1.872 28 residues pruned to eliminate duplicates Z: 13 25.570 2.262 0.362 0.891 1.000 0.917 CB 1.723 13 residues pruned to eliminate duplicates Z: 15 31.015 2.304 0.789 0.912 0.929 0.857 CB 1.533 15 residues pruned to eliminate duplicates Z: 41 45.334 2.291 0.806 0.631 0.925 0.675 CB 1.656 41 residues pruned to eliminate duplicates Z: 66 59.666 2.340 0.831 0.555 0.938 0.692 CB 1.744 65 residues pruned to eliminate duplicates Z: 14 23.809 2.316 0.552 0.923 0.923 0.923 CB 1.398 14 residues pruned to eliminate duplicates Z: 6 7.676 1.887 0.696 0.474 0.800 0.600 C 1.377 6 residues pruned to eliminate duplicates Z: 12 13.754 1.814 0.433 0.920 1.000 0.818 CB 1.124 12 residues pruned to eliminate duplicates Z: 11 38.763 2.509 0.959 0.786 1.000 0.900 CB 1.940 12 residues pruned to eliminate duplicates Z: 12 36.070 2.375 0.972 0.794 1.000 0.909 CA 1.795 12 residues pruned to eliminate duplicates Z: 11 42.072 2.556 1.011 0.824 1.000 1.000 CB 1.955 11 residues pruned to eliminate duplicates Z: 14 27.686 2.321 0.808 0.898 0.923 0.769 CB 1.417 14 residues pruned to eliminate duplicates Z: 24 53.759 2.315 0.963 0.862 0.957 0.696 CB 1.892 24 residues pruned to eliminate duplicates Z: 24 52.848 2.286 0.971 0.867 0.957 0.696 C 1.870 24 residues pruned to eliminate duplicates Z: 9 10.291 1.709 0.684 0.558 0.875 0.625 CA 1.366 10 residues pruned to eliminate duplicates Z: 41 41.718 2.295 0.642 0.628 0.950 0.675 CB 1.633 41 residues pruned to eliminate duplicates Z: 10 14.323 2.133 0.793 0.564 0.778 0.556 CB 1.509 10 residues pruned to eliminate duplicates Z: 24 30.538 2.251 0.297 0.869 0.913 0.826 CB 1.744 24 residues pruned to eliminate duplicates Z: 15 19.429 2.031 0.659 0.486 0.929 0.571 CA 1.684 15 residues pruned to eliminate duplicates Z: 12 35.872 2.407 0.892 0.774 1.000 0.909 CA 1.864 12 residues pruned to eliminate duplicates Z: 15 27.888 2.315 0.644 0.911 0.929 0.929 CB 1.494 15 residues pruned to eliminate duplicates Z: 12 19.590 1.850 0.734 0.916 1.000 0.818 CB 1.300 12 residues pruned to eliminate duplicates Z: 43 58.602 2.450 0.983 0.678 0.929 0.810 CB 1.702 43 residues pruned to eliminate duplicates Z: 21 36.903 2.275 0.428 0.935 1.000 0.900 CB 1.770 21 residues pruned to eliminate duplicates Z: 19 16.129 1.836 0.947 0.413 0.889 0.611 CB 1.311 19 residues pruned to eliminate duplicates Z: 12 18.396 1.839 0.872 0.926 1.000 0.818 CB 1.130 12 residues pruned to eliminate duplicates Z: 14 20.375 2.165 0.635 0.486 0.923 0.692 CA 1.753 14 residues pruned to eliminate duplicates Z: 17 27.903 2.183 1.026 0.839 0.875 0.750 CB 1.347 17 residues pruned to eliminate duplicates Z: 15 32.840 2.283 0.852 0.898 0.929 0.857 CB 1.600 15 residues pruned to eliminate duplicates Z: 24 49.457 2.283 0.781 0.882 1.000 0.739 CB 1.834 24 residues pruned to eliminate duplicates Z: 21 46.901 2.319 0.904 0.888 0.950 0.600 CB 1.801 21 residues pruned to eliminate duplicates Z: 9 14.333 2.027 0.200 0.925 1.000 1.000 CB 1.462 9 residues pruned to eliminate duplicates Z: 11 20.547 2.038 1.400 0.545 0.900 0.600 CB 1.413 11 residues pruned to eliminate duplicates Z: 12 14.978 1.797 1.267 0.573 0.818 0.636 CB 1.263 12 residues pruned to eliminate duplicates Z: 10 17.225 1.991 0.489 0.911 1.000 1.000 CB 1.372 10 residues pruned to eliminate duplicates Z: 61 54.872 2.329 0.826 0.574 0.917 0.667 CB 1.692 43 residues pruned to eliminate duplicates Z: 15 11.663 2.027 0.561 0.411 0.786 0.643 CB 1.376 15 residues pruned to eliminate duplicates Z: 18 24.029 2.009 0.813 0.453 1.000 0.529 CA 1.679 18 residues pruned to eliminate duplicates Z: 7 10.204 2.120 0.172 0.780 1.000 1.000 CA 1.310 Z: 7 13.394 1.849 1.104 0.640 1.000 0.667 CB 1.234 7 residues pruned to eliminate duplicates Z: 11 38.479 2.556 0.890 0.813 1.000 1.000 CB 1.919 11 residues pruned to eliminate duplicates Z: 10 5.328 2.009 0.205 0.374 0.778 0.444 CB 1.079 10 residues pruned to eliminate duplicates Z: 12 15.164 1.863 0.389 0.930 1.000 0.818 CB 1.236 12 residues pruned to eliminate duplicates Z: 14 25.235 2.307 0.729 0.905 0.923 0.846 CB 1.353 14 residues pruned to eliminate duplicates Z: 6 7.488 1.999 0.069 0.804 1.000 0.400 CA 1.202 6 residues pruned to eliminate duplicates Z: 12 17.659 1.851 0.641 0.911 1.000 0.727 CB 1.242 12 residues pruned to eliminate duplicates Z: 6 8.776 2.005 -0.021 0.879 1.000 0.800 CA 1.450 6 residues pruned to eliminate duplicates Z: 10 11.244 1.811 0.360 0.839 0.889 0.778 CB 1.278 10 residues pruned to eliminate duplicates Z: 33 44.878 2.340 0.948 0.588 0.906 0.688 CB 1.766 33 residues pruned to eliminate duplicates Z: 29 22.399 2.090 0.674 0.437 0.893 0.607 CB 1.447 29 residues pruned to eliminate duplicates Z: 45 43.087 2.307 0.966 0.543 0.886 0.682 CB 1.550 45 residues pruned to eliminate duplicates Z: 9 31.867 2.425 1.100 0.748 1.000 1.000 CA 1.773 9 residues pruned to eliminate duplicates Z: 15 32.564 2.292 0.941 0.944 0.929 0.929 CB 1.459 15 residues pruned to eliminate duplicates Z: 10 18.800 2.136 0.967 0.653 0.889 0.667 CB 1.455 10 residues pruned to eliminate duplicates Z: 40 45.348 2.307 0.920 0.662 0.872 0.692 CB 1.618 40 residues pruned to eliminate duplicates Z: 6 10.910 2.066 0.342 0.763 0.800 0.200 CB 1.741 6 residues pruned to eliminate duplicates Z: 10 13.322 1.891 0.209 0.914 0.889 0.778 CB 1.545 10 residues pruned to eliminate duplicates Z: 11 32.909 2.453 0.784 0.789 1.000 0.900 CB 1.845 11 residues pruned to eliminate duplicates Z: 32 47.780 2.305 0.792 0.718 0.968 0.774 CB 1.762 25 residues pruned to eliminate duplicates Z: 10 21.930 1.992 0.768 0.922 1.000 0.778 CB 1.459 10 residues pruned to eliminate duplicates Z: 28 51.873 2.482 0.915 0.657 0.963 0.704 CB 1.885 28 residues pruned to eliminate duplicates Z: 66 60.802 2.362 0.874 0.559 0.938 0.754 CB 1.715 66 residues pruned to eliminate duplicates Z: 10 25.246 2.067 1.380 0.651 1.000 0.778 CB 1.486 10 residues pruned to eliminate duplicates Z: 43 60.112 2.416 0.963 0.701 0.952 0.881 CB 1.710 43 residues pruned to eliminate duplicates Z: 16 33.181 2.300 0.919 0.848 1.000 0.800 CB 1.440 16 residues pruned to eliminate duplicates Z: 31 41.468 2.338 0.814 0.702 0.933 0.700 CB 1.592 31 residues pruned to eliminate duplicates Z: 10 7.975 2.100 0.160 0.224 0.889 0.889 CA 1.696 10 residues pruned to eliminate duplicates Z: 43 54.335 2.435 0.950 0.639 0.929 0.786 CB 1.670 43 residues pruned to eliminate duplicates Z: 20 19.551 2.285 0.596 0.276 0.895 0.579 CB 1.772 20 residues pruned to eliminate duplicates Z: 13 27.638 2.228 0.701 0.808 0.917 0.917 CA 1.756 13 residues pruned to eliminate duplicates Z: 7 5.711 1.651 0.930 0.406 0.833 0.833 C 0.969 Z: 7 14.917 2.049 1.138 0.683 0.833 0.833 CA 1.410 7 residues pruned to eliminate duplicates Z: 24 34.951 2.254 0.518 0.891 0.913 0.913 CB 1.677 24 residues pruned to eliminate duplicates Z: 23 49.698 2.320 0.892 0.869 0.955 0.682 CB 1.847 29 residues pruned to eliminate duplicates Z: 47 49.406 2.341 0.861 0.443 0.957 0.587 CB 1.854 47 residues pruned to eliminate duplicates Z: 7 5.395 1.938 0.343 0.720 0.667 0.667 CA 1.040 7 residues pruned to eliminate duplicates Z: 26 42.465 2.461 0.857 0.669 0.920 0.640 CB 1.728 26 residues pruned to eliminate duplicates Z: 11 37.800 2.508 0.983 0.806 1.000 1.000 CB 1.840 11 residues pruned to eliminate duplicates Z: 12 17.064 1.982 0.749 0.607 0.909 0.636 CB 1.475 12 residues pruned to eliminate duplicates Z: 11 14.173 1.824 0.339 0.912 1.000 0.900 CB 1.300 11 residues pruned to eliminate duplicates Z: 19 11.164 1.857 0.511 0.390 0.833 0.500 CB 1.265 26 residues pruned to eliminate duplicates Z: 15 35.941 2.331 0.997 0.873 1.000 1.000 CB 1.503 15 residues pruned to eliminate duplicates Z: 33 26.864 2.164 0.550 0.398 0.969 0.562 CA 1.628 16 residues pruned to eliminate duplicates Z: 10 5.518 1.727 0.604 0.323 0.778 0.444 CB 1.037 10 residues pruned to eliminate duplicates Z: 13 7.903 1.845 0.524 0.430 0.750 0.500 CA 1.164 13 residues pruned to eliminate duplicates Z: 10 34.957 2.429 1.009 0.799 1.000 0.889 CA 1.839 10 residues pruned to eliminate duplicates Z: 9 11.677 1.948 0.245 0.759 1.000 0.875 CA 1.352 9 residues pruned to eliminate duplicates Z: 30 40.531 2.344 0.837 0.620 0.897 0.690 CB 1.740 30 residues pruned to eliminate duplicates Z: 15 23.157 2.261 0.536 0.889 0.929 0.786 CB 1.382 15 residues pruned to eliminate duplicates Z: 12 49.579 2.379 1.279 0.948 1.000 1.000 C 1.904 12 residues pruned to eliminate duplicates Z: 29 18.113 2.043 0.749 0.369 0.786 0.536 CB 1.403 30 residues pruned to eliminate duplicates Z: 21 20.722 2.017 0.723 0.526 0.850 0.550 CB 1.529 21 residues pruned to eliminate duplicates Z: 11 34.818 2.366 0.903 0.867 1.000 1.000 CA 1.790 11 residues pruned to eliminate duplicates Z: 33 43.723 2.356 0.858 0.634 0.969 0.812 CB 1.607 33 residues pruned to eliminate duplicates Z: 28 50.683 2.377 1.051 0.575 0.963 0.593 CB 1.933 28 residues pruned to eliminate duplicates Z: 14 29.031 2.368 0.538 0.926 1.000 0.923 CB 1.550 14 residues pruned to eliminate duplicates Z: 14 36.817 2.341 0.958 0.917 1.000 0.846 CB 1.573 14 residues pruned to eliminate duplicates Z: 21 19.254 1.981 0.635 0.672 0.950 0.700 CB 1.194 21 residues pruned to eliminate duplicates Z: 6 8.005 1.960 0.534 0.455 0.800 0.800 CA 1.558 6 residues pruned to eliminate duplicates Z: 12 38.219 2.407 0.924 0.821 1.000 1.000 CB 1.883 12 residues pruned to eliminate duplicates Z: 9 22.712 2.284 0.832 0.767 1.000 0.750 CB 1.515 9 residues pruned to eliminate duplicates Z: 13 5.899 1.621 0.311 0.365 0.917 0.500 CB 1.011 13 residues pruned to eliminate duplicates Z: 36 47.921 2.305 0.787 0.657 0.943 0.714 CB 1.802 36 residues pruned to eliminate duplicates Z: 12 35.225 2.615 0.979 0.590 1.000 0.727 CA 1.883 12 residues pruned to eliminate duplicates Z: 6 6.805 1.844 0.368 0.801 1.000 1.000 CB 0.927 6 residues pruned to eliminate duplicates Z: 8 10.213 1.872 0.330 0.534 1.000 0.429 CB 1.500 8 residues pruned to eliminate duplicates Z: 15 25.923 2.392 0.863 0.491 0.929 0.571 CB 1.690 15 residues pruned to eliminate duplicates Z: 7 9.762 2.113 0.286 0.749 1.000 0.667 CA 1.175 7 residues pruned to eliminate duplicates Z: 21 13.861 2.001 0.372 0.271 0.900 0.600 CB 1.627 21 residues pruned to eliminate duplicates Z: 14 22.957 2.247 0.408 0.929 1.000 1.000 CB 1.409 14 residues pruned to eliminate duplicates Z: 22 23.553 2.173 0.841 0.591 0.857 0.762 CB 1.374 22 residues pruned to eliminate duplicates Z: 11 32.695 2.497 0.757 0.821 1.000 1.000 CB 1.784 11 residues pruned to eliminate duplicates Z: 29 44.198 2.468 0.901 0.586 0.964 0.821 CB 1.700 29 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 7.422 1.890 0.364 0.384 1.000 0.800 CA 1.456 6 residues pruned to eliminate duplicates Z: 11 41.042 2.576 0.939 0.823 1.000 1.000 CB 1.964 11 residues pruned to eliminate duplicates Z: 12 33.961 2.421 0.942 0.794 0.909 0.909 CA 1.851 12 residues pruned to eliminate duplicates Z: 11 40.745 2.584 0.936 0.795 1.000 1.000 CA 1.989 11 residues pruned to eliminate duplicates Z: 6 4.540 1.734 0.403 0.480 1.000 1.000 CB 0.851 5 residues pruned to eliminate duplicates Z: 6 6.140 1.809 0.717 0.298 1.000 0.800 CA 1.107 6 residues pruned to eliminate duplicates Z: 36 48.856 2.335 0.890 0.644 0.971 0.657 CB 1.684 36 residues pruned to eliminate duplicates Z: 45 41.945 2.189 0.785 0.603 0.955 0.750 CB 1.538 35 residues pruned to eliminate duplicates Z: 26 48.951 2.278 0.868 0.795 0.960 0.720 CB 1.852 35 residues pruned to eliminate duplicates Z: 26 48.449 2.246 0.802 0.825 1.000 0.600 CB 1.808 26 residues pruned to eliminate duplicates Z: 42 42.953 2.267 0.712 0.625 0.951 0.610 CB 1.614 42 residues pruned to eliminate duplicates Z: 36 43.056 2.363 0.760 0.656 0.886 0.771 CB 1.709 36 residues pruned to eliminate duplicates Z: 41 46.987 2.292 0.794 0.632 0.950 0.675 CB 1.680 41 residues pruned to eliminate duplicates Z: 40 46.380 2.339 0.808 0.649 0.923 0.692 CB 1.656 40 residues pruned to eliminate duplicates Z: 40 47.592 2.343 0.801 0.650 0.949 0.718 CB 1.656 40 residues pruned to eliminate duplicates Z: 40 45.014 2.340 0.712 0.655 0.923 0.641 CB 1.687 40 residues pruned to eliminate duplicates Z: 41 48.177 2.315 0.832 0.635 0.950 0.650 CB 1.665 41 residues pruned to eliminate duplicates Z: 24 44.978 2.290 0.701 0.890 0.957 0.783 CB 1.810 24 residues pruned to eliminate duplicates Z: 41 51.009 2.307 0.943 0.653 0.950 0.575 CB 1.643 36 residues pruned to eliminate duplicates Z: 21 45.548 2.330 0.861 0.871 0.900 0.700 CB 1.904 21 residues pruned to eliminate duplicates Z: 41 47.095 2.297 0.879 0.636 0.925 0.625 CB 1.641 41 residues pruned to eliminate duplicates Z: 40 47.945 2.304 0.993 0.616 0.897 0.667 CB 1.669 40 residues pruned to eliminate duplicates Z: 22 62.019 2.457 1.149 0.916 0.952 0.571 CB 1.901 28 residues pruned to eliminate duplicates Z: 24 50.832 2.297 0.970 0.881 0.913 0.696 CB 1.858 24 residues pruned to eliminate duplicates Z: 43 46.478 2.234 0.921 0.633 0.929 0.524 CB 1.588 43 residues pruned to eliminate duplicates Z: 42 50.963 2.268 1.090 0.622 0.927 0.561 CB 1.615 42 residues pruned to eliminate duplicates Z: 22 56.263 2.343 1.191 0.894 0.952 0.667 CB 1.802 22 residues pruned to eliminate duplicates Z: 40 53.750 2.306 1.040 0.687 0.923 0.615 CB 1.669 40 residues pruned to eliminate duplicates Z: 40 54.329 2.314 1.051 0.660 0.974 0.615 CB 1.622 40 residues pruned to eliminate duplicates Z: 42 51.812 2.259 1.021 0.630 0.951 0.634 CB 1.649 42 residues pruned to eliminate duplicates Z: 28 34.146 2.352 0.778 0.627 0.926 0.778 CB 1.506 28 residues pruned to eliminate duplicates Z: 44 55.576 2.450 0.826 0.669 0.953 0.791 CB 1.699 44 residues pruned to eliminate duplicates Z: 15 35.355 2.430 0.905 0.796 1.000 0.929 CB 1.576 15 residues pruned to eliminate duplicates Z: 20 22.349 2.160 0.754 0.628 0.895 0.842 CB 1.341 20 residues pruned to eliminate duplicates Z: 43 63.216 2.460 1.043 0.680 0.952 0.762 CB 1.728 43 residues pruned to eliminate duplicates Z: 43 63.268 2.486 1.009 0.676 0.952 0.810 CB 1.745 43 residues pruned to eliminate duplicates Z: 44 55.742 2.431 0.979 0.644 0.907 0.767 CB 1.703 44 residues pruned to eliminate duplicates Z: 16 28.925 2.357 0.931 0.738 0.933 0.867 CB 1.420 16 residues pruned to eliminate duplicates Z: 43 66.661 2.492 1.066 0.689 0.952 0.810 CB 1.764 43 residues pruned to eliminate duplicates Z: 45 55.698 2.410 0.903 0.663 0.932 0.682 CB 1.690 45 residues pruned to eliminate duplicates Z: 44 60.833 2.446 1.061 0.665 0.907 0.767 CB 1.742 44 residues pruned to eliminate duplicates Z: 45 56.385 2.413 0.898 0.675 0.932 0.773 CB 1.695 45 residues pruned to eliminate duplicates Z: 16 30.950 2.369 0.924 0.738 0.933 0.867 CB 1.518 16 residues pruned to eliminate duplicates Z: 43 65.586 2.468 1.071 0.679 0.952 0.833 CB 1.764 43 residues pruned to eliminate duplicates Z: 45 56.085 2.412 0.850 0.678 0.932 0.818 CB 1.726 45 residues pruned to eliminate duplicates Z: 45 55.037 2.408 0.965 0.658 0.909 0.841 CB 1.665 45 residues pruned to eliminate duplicates Z: 43 61.873 2.487 0.914 0.682 0.952 0.857 CB 1.781 43 residues pruned to eliminate duplicates Z: 43 58.295 2.483 0.915 0.631 0.929 0.786 CB 1.802 43 residues pruned to eliminate duplicates Z: 36 40.734 2.392 0.804 0.570 0.829 0.743 CB 1.800 36 residues pruned to eliminate duplicates Z: 44 57.675 2.423 0.989 0.701 0.907 0.744 CB 1.676 44 residues pruned to eliminate duplicates Z: 44 54.149 2.451 0.852 0.651 0.907 0.791 CB 1.744 44 residues pruned to eliminate duplicates Z: 44 61.792 2.439 1.090 0.650 0.907 0.744 CB 1.772 44 residues pruned to eliminate duplicates Z: 44 57.785 2.453 0.920 0.679 0.930 0.767 CB 1.706 44 residues pruned to eliminate duplicates Z: 28 48.924 2.530 0.895 0.653 0.889 0.852 CA 1.917 28 residues pruned to eliminate duplicates Z: 43 65.678 2.478 1.052 0.684 0.952 0.833 CB 1.767 43 residues pruned to eliminate duplicates Z: 39 53.420 2.453 0.884 0.664 0.947 0.711 CB 1.700 39 residues pruned to eliminate duplicates Z: 44 60.169 2.426 1.087 0.650 0.930 0.791 CB 1.694 44 residues pruned to eliminate duplicates Z: 44 60.794 2.445 0.990 0.697 0.953 0.814 CB 1.669 44 residues pruned to eliminate duplicates Z: 43 63.330 2.493 0.970 0.696 0.952 0.833 CB 1.747 43 residues pruned to eliminate duplicates Z: 44 58.496 2.451 1.028 0.645 0.907 0.698 CB 1.728 44 residues pruned to eliminate duplicates Z: 29 50.984 2.458 0.975 0.665 0.929 0.607 CB 1.834 29 residues pruned to eliminate duplicates Z: 31 48.768 2.510 1.069 0.613 0.833 0.733 CB 1.848 31 residues pruned to eliminate duplicates Z: 27 55.353 2.584 1.064 0.633 0.923 0.654 CB 1.947 27 residues pruned to eliminate duplicates Z: 44 60.089 2.466 1.068 0.668 0.907 0.814 CB 1.696 44 residues pruned to eliminate duplicates Z: 44 59.853 2.460 0.992 0.670 0.907 0.791 CB 1.755 44 residues pruned to eliminate duplicates Z: 27 68.255 2.607 1.265 0.682 0.962 0.769 CB 1.995 27 residues pruned to eliminate duplicates Z: 48 57.551 2.425 0.929 0.639 0.936 0.766 CB 1.683 48 residues pruned to eliminate duplicates Z: 44 61.987 2.405 1.083 0.679 0.930 0.674 CB 1.721 44 residues pruned to eliminate duplicates Z: 45 60.644 2.430 1.031 0.652 0.955 0.818 CB 1.685 45 residues pruned to eliminate duplicates Z: 46 56.539 2.404 1.076 0.640 0.867 0.756 CB 1.709 46 residues pruned to eliminate duplicates Z: 30 26.351 2.214 0.742 0.327 0.897 0.483 CB 1.712 30 residues pruned to eliminate duplicates Z: 64 45.176 2.284 0.887 0.446 0.841 0.571 CB 1.660 64 residues pruned to eliminate duplicates Z: 65 61.074 2.392 0.932 0.518 0.938 0.625 CB 1.732 43 residues pruned to eliminate duplicates Z: 6 5.207 1.672 0.599 0.402 0.800 0.200 C 1.207 Z: 66 58.825 2.381 0.875 0.545 0.908 0.662 CB 1.723 72 residues pruned to eliminate duplicates Z: 42 31.205 2.144 0.753 0.425 0.878 0.537 CB 1.596 42 residues pruned to eliminate duplicates Z: 23 23.597 2.201 0.639 0.346 0.955 0.591 CB 1.727 23 residues pruned to eliminate duplicates Z: 34 26.545 2.139 0.641 0.388 0.909 0.545 CA 1.630 34 residues pruned to eliminate duplicates Z: 62 50.706 2.325 0.662 0.510 0.967 0.705 CB 1.719 62 residues pruned to eliminate duplicates Z: 36 26.387 2.123 0.656 0.387 0.914 0.429 CB 1.564 36 residues pruned to eliminate duplicates Z: 24 20.388 2.102 0.661 0.317 0.870 0.609 CB 1.714 24 residues pruned to eliminate duplicates Z: 23 23.131 2.232 0.608 0.369 0.909 0.591 CB 1.740 23 residues pruned to eliminate duplicates Z: 67 56.403 2.349 0.853 0.531 0.909 0.652 CB 1.701 67 residues pruned to eliminate duplicates Z: 34 24.655 2.122 0.570 0.371 0.909 0.485 CA 1.627 34 residues pruned to eliminate duplicates Z: 44 31.654 2.113 0.754 0.395 0.930 0.558 CB 1.564 44 residues pruned to eliminate duplicates Z: 6 5.493 1.742 0.440 0.170 1.000 0.200 CB 1.461 6 residues pruned to eliminate duplicates Z: 24 22.525 2.133 0.596 0.321 1.000 0.522 CB 1.682 24 residues pruned to eliminate duplicates Z: 6 9.467 1.748 0.705 0.496 1.000 0.400 CA 1.425 6 residues pruned to eliminate duplicates Z: 56 49.494 2.288 0.850 0.606 0.891 0.709 CB 1.600 56 residues pruned to eliminate duplicates Z: 23 24.674 2.193 0.617 0.372 0.955 0.545 CB 1.782 23 residues pruned to eliminate duplicates Z: 24 21.381 2.114 0.671 0.335 0.913 0.478 CB 1.655 24 residues pruned to eliminate duplicates 131 residues left after pruning, divided into chains as follows: A: 19 B: 12 C: 34 D: 66 CC for partial structure against native data = 35.10 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.428, Connect. = 0.764 for dens.mod. cycle 1 = 0.305, Contrast = 0.488, Connect. = 0.791 for dens.mod. cycle 2 = 0.306, Contrast = 0.618, Connect. = 0.831 for dens.mod. cycle 3 = 0.305, Contrast = 0.619, Connect. = 0.833 for dens.mod. cycle 4 = 0.305, Contrast = 0.638, Connect. = 0.837 for dens.mod. cycle 5 = 0.305, Contrast = 0.642, Connect. = 0.839 for dens.mod. cycle 6 = 0.306, Contrast = 0.652, Connect. = 0.842 for dens.mod. cycle 7 = 0.306, Contrast = 0.657, Connect. = 0.843 for dens.mod. cycle 8 = 0.306, Contrast = 0.663, Connect. = 0.844 for dens.mod. cycle 9 TimeTaking 57.45