++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:19:11 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: ./2nlv-1.3-parrot-mrncs/2nlv-1.3-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2nlv-1.3-parrot-mrncs/2nlv-1.3-parrot-mrncs.ins Phases from ./2nlv-1.3-parrot-mrncs/2nlv-1.3-parrot-mrncs.phi Native data from ./2nlv-1.3-parrot-mrncs/2nlv-1.3-parrot-mrncs.hkl Listing output to ./2nlv-1.3-parrot-mrncs/2nlv-1.3-parrot-mrncs.lst Phases output to ./2nlv-1.3-parrot-mrncs/2nlv-1.3-parrot-mrncs.phs Poly-Ala trace output to ./2nlv-1.3-parrot-mrncs/2nlv-1.3-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 53164 Reflections read from file ./2nlv-1.3-parrot-mrncs/2nlv-1.3-parrot-mrncs.phi 53164 Reflections read from file ./2nlv-1.3-parrot-mrncs/2nlv-1.3-parrot-mrncs.hkl 53164 Unique data, highest resolution = 1.300 Angstroms Anisotropic scaling: intensities multiplied by 0.000017h^2 +0.000521k^2 -0.000120l^2 +0.000000kl +0.000090hl +0.000000hk 226 Reflections with d > 1.500 and 0 in range 1.500 > d > 1.300 added Density sharpening factor set to 1.80 Fourier grid = 128 x 128 x 73 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.717 = 0.300, Contrast = 0.286, Connect. = 0.756 for dens.mod. cycle 1 = 0.300, Contrast = 0.377, Connect. = 0.776 for dens.mod. cycle 2 = 0.300, Contrast = 0.480, Connect. = 0.812 for dens.mod. cycle 3 = 0.300, Contrast = 0.511, Connect. = 0.819 for dens.mod. cycle 4 = 0.300, Contrast = 0.529, Connect. = 0.824 for dens.mod. cycle 5 = 0.300, Contrast = 0.542, Connect. = 0.827 for dens.mod. cycle 6 = 0.300, Contrast = 0.551, Connect. = 0.829 for dens.mod. cycle 7 = 0.300, Contrast = 0.558, Connect. = 0.830 for dens.mod. cycle 8 = 0.300, Contrast = 0.563, Connect. = 0.831 for dens.mod. cycle 9 = 0.300, Contrast = 0.567, Connect. = 0.831 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1729 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 303 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 61.196 2.359 1.163 0.892 0.957 0.913 CB 1.877 B: 25 64.735 2.333 1.290 0.890 0.958 0.833 CB 1.857 24 residues pruned to eliminate duplicates C: 26 43.287 2.387 1.411 0.503 0.840 0.720 CB 1.785 D: 23 61.020 2.333 1.201 0.910 0.955 0.864 CB 1.882 23 residues pruned to eliminate duplicates E: 25 65.158 2.311 1.303 0.900 1.000 0.833 CB 1.786 25 residues pruned to eliminate duplicates F: 27 39.635 2.400 1.204 0.389 0.962 0.692 CB 1.719 25 residues pruned to eliminate duplicates G: 24 65.691 2.344 1.230 0.914 1.000 0.870 CB 1.854 25 residues pruned to eliminate duplicates H: 23 63.497 2.363 1.143 0.911 1.000 0.773 CB 1.894 23 residues pruned to eliminate duplicates I: 24 57.540 2.335 1.024 0.916 0.957 0.870 CB 1.874 25 residues pruned to eliminate duplicates J: 25 59.790 2.281 1.156 0.905 1.000 0.833 CB 1.767 25 residues pruned to eliminate duplicates K: 24 44.971 2.434 1.352 0.446 0.913 0.652 CB 1.896 24 residues pruned to eliminate duplicates L: 6 9.686 2.074 0.118 0.654 1.000 0.600 CA 1.618 M: 24 70.409 2.329 1.373 0.906 1.000 0.783 CB 1.888 24 residues pruned to eliminate duplicates N: 27 44.441 2.419 1.369 0.501 0.846 0.731 CB 1.796 27 residues pruned to eliminate duplicates O: 18 27.168 2.366 0.852 0.483 0.882 0.471 CB 1.734 P: 25 57.739 2.293 1.110 0.872 0.958 0.750 CB 1.853 25 residues pruned to eliminate duplicates Q: 23 70.421 2.379 1.311 0.928 1.000 0.864 C 1.913 23 residues pruned to eliminate duplicates R: 40 35.452 2.155 0.974 0.480 0.923 0.718 CB 1.475 18 residues pruned to eliminate duplicates S: 19 35.619 2.104 0.827 0.899 0.944 0.667 CB 1.653 T: 7 9.105 2.005 0.450 0.514 0.833 0.500 CB 1.513 U: 26 34.530 2.334 1.020 0.479 0.920 0.440 CB 1.626 V: 24 61.655 2.337 1.151 0.916 0.957 0.783 CA 1.887 24 residues pruned to eliminate duplicates W: 20 29.203 2.214 1.081 0.485 0.895 0.579 CA 1.650 X: 24 69.521 2.365 1.277 0.921 1.000 0.913 C 1.895 24 residues pruned to eliminate duplicates Y: 19 46.441 2.206 1.054 0.912 1.000 0.889 CB 1.711 19 residues pruned to eliminate duplicates Z: 17 34.824 2.407 1.200 0.515 0.938 0.688 CB 1.727 17 residues pruned to eliminate duplicates Z: 28 41.754 2.278 1.268 0.476 0.963 0.741 CB 1.656 28 residues pruned to eliminate duplicates Z: 24 73.851 2.337 1.456 0.930 1.000 0.739 C 1.876 24 residues pruned to eliminate duplicates Z: 25 66.748 2.322 1.290 0.913 1.000 0.792 CB 1.813 25 residues pruned to eliminate duplicates Z: 25 58.303 2.319 1.085 0.880 0.958 0.833 CB 1.862 25 residues pruned to eliminate duplicates Z: 17 35.655 2.454 1.248 0.514 0.875 0.562 CB 1.822 17 residues pruned to eliminate duplicates Z: 25 69.196 2.338 1.387 0.911 0.958 0.792 CB 1.871 25 residues pruned to eliminate duplicates Z: 63 62.544 2.431 1.111 0.503 0.887 0.548 CB 1.739 53 residues pruned to eliminate duplicates Z: 19 43.220 2.200 0.943 0.907 1.000 0.944 CB 1.693 19 residues pruned to eliminate duplicates Z: 19 35.585 2.374 1.405 0.464 0.889 0.722 CB 1.715 19 residues pruned to eliminate duplicates Z: 22 24.532 2.056 1.110 0.442 0.905 0.476 CB 1.447 22 residues pruned to eliminate duplicates Z: 24 64.764 2.336 1.286 0.919 0.957 0.696 C 1.863 24 residues pruned to eliminate duplicates Z: 9 29.590 2.354 0.818 0.899 1.000 0.750 CB 1.748 9 residues pruned to eliminate duplicates Z: 19 31.914 2.290 0.888 0.544 0.944 0.722 CB 1.764 13 residues pruned to eliminate duplicates Z: 25 63.430 2.297 1.249 0.912 1.000 0.875 CB 1.776 25 residues pruned to eliminate duplicates Z: 20 25.128 2.121 1.250 0.448 0.842 0.632 CB 1.513 20 residues pruned to eliminate duplicates Z: 20 43.650 2.134 1.056 0.866 1.000 0.842 C 1.671 20 residues pruned to eliminate duplicates Z: 19 42.807 2.212 0.929 0.886 1.000 0.778 CB 1.705 19 residues pruned to eliminate duplicates Z: 8 24.636 2.418 1.067 0.700 0.857 0.714 CB 1.812 8 residues pruned to eliminate duplicates Z: 8 11.999 1.961 1.220 0.397 0.857 0.429 CB 1.355 8 residues pruned to eliminate duplicates Z: 25 62.220 2.286 1.252 0.894 1.000 0.833 CB 1.769 25 residues pruned to eliminate duplicates Z: 9 24.411 2.324 0.625 0.870 1.000 0.750 CB 1.668 9 residues pruned to eliminate duplicates Z: 18 43.446 2.200 1.048 0.948 0.941 0.824 CB 1.717 18 residues pruned to eliminate duplicates Z: 14 19.769 2.048 0.971 0.395 1.000 0.692 CB 1.518 14 residues pruned to eliminate duplicates Z: 24 71.046 2.363 1.342 0.920 1.000 0.870 C 1.885 24 residues pruned to eliminate duplicates Z: 20 35.570 2.162 0.727 0.914 1.000 0.842 CB 1.545 20 residues pruned to eliminate duplicates Z: 6 15.832 1.943 0.770 0.853 1.000 1.000 CA 1.521 6 residues pruned to eliminate duplicates Z: 23 56.685 2.343 0.999 0.906 1.000 0.773 CB 1.835 23 residues pruned to eliminate duplicates Z: 10 22.740 2.206 0.499 0.909 1.000 0.778 CA 1.628 10 residues pruned to eliminate duplicates Z: 19 48.892 2.207 1.115 0.930 1.000 0.889 CB 1.726 19 residues pruned to eliminate duplicates Z: 29 32.292 2.234 0.875 0.467 0.929 0.500 CB 1.623 29 residues pruned to eliminate duplicates Z: 8 8.497 2.147 0.769 0.331 0.714 0.571 CB 1.424 8 residues pruned to eliminate duplicates Z: 24 65.367 2.345 1.314 0.906 0.957 0.870 CB 1.868 24 residues pruned to eliminate duplicates Z: 23 29.631 2.313 0.847 0.513 0.909 0.682 CB 1.606 23 residues pruned to eliminate duplicates Z: 24 64.643 2.352 1.163 0.950 1.000 0.913 CB 1.828 24 residues pruned to eliminate duplicates Z: 27 18.595 2.077 0.636 0.354 0.808 0.385 C 1.556 27 residues pruned to eliminate duplicates Z: 60 61.241 2.439 1.209 0.458 0.898 0.593 CB 1.719 60 residues pruned to eliminate duplicates Z: 24 76.339 2.376 1.601 0.932 0.957 0.783 CB 1.881 24 residues pruned to eliminate duplicates Z: 24 72.588 2.352 1.408 0.900 1.000 0.783 C 1.909 24 residues pruned to eliminate duplicates Z: 18 41.513 2.181 0.925 0.949 1.000 0.941 CB 1.655 18 residues pruned to eliminate duplicates Z: 19 44.731 2.188 1.039 0.917 1.000 0.778 CB 1.668 19 residues pruned to eliminate duplicates Z: 8 11.873 2.078 1.308 0.588 0.857 0.429 CB 1.003 7 residues pruned to eliminate duplicates Z: 28 45.169 2.226 0.910 0.717 0.926 0.741 CA 1.815 23 residues pruned to eliminate duplicates Z: 62 60.814 2.376 1.126 0.463 0.918 0.590 CB 1.745 62 residues pruned to eliminate duplicates Z: 17 32.246 2.286 1.118 0.503 1.000 0.688 C 1.660 17 residues pruned to eliminate duplicates Z: 9 7.445 1.927 0.533 0.401 0.750 0.625 CB 1.318 9 residues pruned to eliminate duplicates Z: 21 24.314 2.184 0.770 0.433 0.850 0.600 CB 1.773 23 residues pruned to eliminate duplicates Z: 10 22.284 2.188 0.469 0.915 1.000 0.778 CA 1.634 10 residues pruned to eliminate duplicates Z: 20 38.071 2.123 0.953 0.898 0.947 0.789 CB 1.590 20 residues pruned to eliminate duplicates Z: 40 53.486 2.259 1.023 0.690 0.923 0.846 CB 1.707 40 residues pruned to eliminate duplicates Z: 20 37.589 2.135 0.803 0.930 1.000 0.895 CB 1.567 20 residues pruned to eliminate duplicates Z: 19 40.881 2.189 0.918 0.873 1.000 0.722 CB 1.672 19 residues pruned to eliminate duplicates Z: 29 41.244 2.235 1.279 0.495 0.929 0.571 CB 1.656 25 residues pruned to eliminate duplicates Z: 10 20.918 2.399 0.962 0.529 0.889 0.889 CB 1.620 10 residues pruned to eliminate duplicates Z: 42 48.475 2.254 0.867 0.642 0.927 0.805 CB 1.699 42 residues pruned to eliminate duplicates Z: 16 30.121 2.226 0.752 0.596 1.000 0.667 CB 1.819 16 residues pruned to eliminate duplicates Z: 6 6.409 2.115 0.206 0.677 0.800 0.800 CB 1.194 6 residues pruned to eliminate duplicates Z: 10 19.010 2.185 0.256 0.889 1.000 0.667 CA 1.662 10 residues pruned to eliminate duplicates Z: 22 22.399 2.062 0.785 0.394 0.857 0.381 C 1.732 22 residues pruned to eliminate duplicates Z: 20 38.673 2.127 0.771 0.898 1.000 0.947 CB 1.685 20 residues pruned to eliminate duplicates Z: 19 12.396 1.857 0.385 0.528 0.889 0.667 CB 1.243 Z: 19 14.076 1.914 0.467 0.516 0.944 0.444 CB 1.231 19 residues pruned to eliminate duplicates Z: 25 65.241 2.321 1.451 0.881 0.917 0.833 CA 1.849 25 residues pruned to eliminate duplicates Z: 11 17.149 2.168 0.940 0.487 0.800 0.600 CA 1.634 11 residues pruned to eliminate duplicates Z: 11 7.900 1.706 0.686 0.416 1.000 0.500 CB 0.949 Z: 8 15.176 2.118 0.481 0.752 1.000 0.857 CA 1.460 8 residues pruned to eliminate duplicates Z: 25 37.400 2.308 1.112 0.528 0.875 0.583 CB 1.741 18 residues pruned to eliminate duplicates Z: 11 7.223 1.801 0.580 0.386 0.700 0.400 N 1.294 11 residues pruned to eliminate duplicates Z: 7 7.013 2.116 1.057 0.524 0.833 0.500 CB 0.771 7 residues pruned to eliminate duplicates Z: 21 20.128 2.186 0.992 0.376 0.900 0.550 CB 1.311 21 residues pruned to eliminate duplicates Z: 27 29.809 2.285 0.742 0.481 0.962 0.654 CB 1.556 27 residues pruned to eliminate duplicates Z: 10 15.977 1.924 0.841 0.762 0.889 0.667 C 1.341 10 residues pruned to eliminate duplicates Z: 19 42.081 2.117 1.013 0.935 1.000 0.889 CA 1.622 19 residues pruned to eliminate duplicates Z: 26 30.959 2.341 1.039 0.449 0.880 0.480 CB 1.553 26 residues pruned to eliminate duplicates Z: 55 62.268 2.434 1.127 0.501 0.926 0.685 CB 1.766 55 residues pruned to eliminate duplicates Z: 9 14.907 1.792 0.688 0.763 1.000 0.625 C 1.380 9 residues pruned to eliminate duplicates Z: 11 9.647 1.764 0.374 0.547 0.900 0.900 CB 1.336 11 residues pruned to eliminate duplicates Z: 21 27.054 2.080 0.967 0.518 0.900 0.600 CB 1.614 21 residues pruned to eliminate duplicates Z: 19 44.513 2.194 1.011 0.890 1.000 0.833 CB 1.711 19 residues pruned to eliminate duplicates Z: 7 11.402 1.717 0.561 0.821 0.833 0.667 CA 1.577 7 residues pruned to eliminate duplicates Z: 19 28.921 2.175 0.971 0.609 0.833 0.722 CB 1.721 19 residues pruned to eliminate duplicates Z: 24 72.096 2.342 1.462 0.902 1.000 0.826 CB 1.860 24 residues pruned to eliminate duplicates Z: 8 14.626 1.993 1.328 0.606 0.714 0.714 CB 1.508 8 residues pruned to eliminate duplicates Z: 7 15.184 2.038 1.006 0.537 0.833 0.500 C 1.755 7 residues pruned to eliminate duplicates Z: 10 30.291 2.119 0.983 0.924 1.000 0.778 CA 1.688 10 residues pruned to eliminate duplicates Z: 20 41.036 2.037 1.069 0.894 1.000 0.789 CB 1.603 20 residues pruned to eliminate duplicates Z: 6 2.373 1.536 0.119 0.718 0.800 0.600 CB 0.634 6 residues pruned to eliminate duplicates Z: 41 65.937 2.288 1.196 0.693 0.975 0.700 CB 1.784 41 residues pruned to eliminate duplicates Z: 7 12.139 1.891 1.079 0.576 0.833 0.667 CA 1.407 7 residues pruned to eliminate duplicates Z: 63 63.402 2.435 1.158 0.479 0.903 0.565 CB 1.733 63 residues pruned to eliminate duplicates Z: 10 18.493 1.839 1.101 0.721 0.889 0.667 CA 1.471 10 residues pruned to eliminate duplicates Z: 16 36.723 2.348 1.105 0.635 0.933 0.933 CA 1.811 17 residues pruned to eliminate duplicates Z: 13 20.840 2.245 0.809 0.441 0.917 0.583 C 1.717 13 residues pruned to eliminate duplicates Z: 6 5.688 1.790 -0.271 0.847 1.000 0.800 CB 1.446 6 residues pruned to eliminate duplicates Z: 20 36.308 2.122 0.812 0.898 1.000 0.842 CB 1.549 20 residues pruned to eliminate duplicates Z: 20 35.089 2.149 0.791 0.918 0.947 0.895 CB 1.558 20 residues pruned to eliminate duplicates Z: 22 26.658 2.308 1.171 0.446 0.810 0.524 CB 1.516 22 residues pruned to eliminate duplicates Z: 8 10.041 1.849 0.019 0.894 1.000 0.714 CB 1.444 8 residues pruned to eliminate duplicates Z: 8 20.631 2.029 0.813 0.723 1.000 0.571 C 1.734 8 residues pruned to eliminate duplicates Z: 24 75.139 2.360 1.476 0.915 1.000 0.870 C 1.895 24 residues pruned to eliminate duplicates Z: 41 55.624 2.228 1.025 0.695 0.925 0.725 CB 1.763 41 residues pruned to eliminate duplicates Z: 16 24.021 2.106 1.184 0.570 0.800 0.733 C 1.575 16 residues pruned to eliminate duplicates Z: 6 16.431 2.180 0.570 0.812 1.000 0.800 CB 1.636 6 residues pruned to eliminate duplicates Z: 24 70.620 2.351 1.449 0.909 0.957 0.826 C 1.898 24 residues pruned to eliminate duplicates Z: 9 10.734 1.813 0.195 0.895 1.000 0.875 CB 1.256 9 residues pruned to eliminate duplicates Z: 18 28.677 2.269 0.831 0.516 0.882 0.706 C 1.868 18 residues pruned to eliminate duplicates Z: 28 48.697 2.280 0.939 0.734 0.926 0.852 C 1.855 28 residues pruned to eliminate duplicates Z: 24 65.062 2.328 1.366 0.940 1.000 0.913 CB 1.710 24 residues pruned to eliminate duplicates Z: 19 36.787 2.247 1.031 0.591 1.000 0.722 CB 1.742 19 residues pruned to eliminate duplicates Z: 59 53.088 2.291 1.101 0.463 0.966 0.621 CB 1.558 87 residues pruned to eliminate duplicates Z: 12 5.074 1.693 0.775 0.367 0.636 0.545 CB 0.922 12 residues pruned to eliminate duplicates Z: 10 12.750 2.135 0.956 0.463 0.778 0.667 CB 1.359 8 residues pruned to eliminate duplicates Z: 11 14.784 2.005 0.135 0.892 1.000 0.900 CA 1.476 11 residues pruned to eliminate duplicates Z: 8 15.020 2.015 1.080 0.582 0.857 0.571 CA 1.460 8 residues pruned to eliminate duplicates Z: 10 18.972 2.110 0.386 0.896 1.000 0.889 CA 1.549 10 residues pruned to eliminate duplicates Z: 10 26.389 2.338 1.338 0.547 0.889 0.667 CB 1.730 10 residues pruned to eliminate duplicates Z: 19 48.969 2.229 1.305 0.898 0.944 0.833 CB 1.701 19 residues pruned to eliminate duplicates Z: 17 40.395 2.449 1.472 0.527 0.875 0.750 CB 1.857 17 residues pruned to eliminate duplicates Z: 20 38.175 2.132 0.781 0.886 1.000 0.895 CB 1.663 20 residues pruned to eliminate duplicates Z: 9 8.783 2.026 0.770 0.412 0.750 0.750 CB 1.266 9 residues pruned to eliminate duplicates Z: 11 28.786 2.118 1.174 0.691 1.000 0.700 CA 1.660 11 residues pruned to eliminate duplicates Z: 7 19.715 2.199 1.150 0.587 0.833 0.667 CA 1.880 7 residues pruned to eliminate duplicates Z: 8 6.144 2.045 0.462 0.347 0.857 0.571 CB 1.070 8 residues pruned to eliminate duplicates Z: 24 42.446 2.447 1.163 0.523 0.870 0.696 CB 1.881 24 residues pruned to eliminate duplicates Z: 8 10.711 1.825 0.131 0.909 1.000 0.714 CB 1.392 8 residues pruned to eliminate duplicates Z: 13 21.329 2.228 0.703 0.534 0.917 0.667 CA 1.712 13 residues pruned to eliminate duplicates Z: 41 60.365 2.250 1.065 0.700 0.950 0.750 CB 1.802 41 residues pruned to eliminate duplicates Z: 42 59.506 2.252 1.076 0.695 0.927 0.732 CB 1.795 42 residues pruned to eliminate duplicates Z: 10 19.447 2.011 0.921 0.651 0.889 0.667 CA 1.640 10 residues pruned to eliminate duplicates Z: 9 14.041 1.888 0.559 0.808 1.000 1.000 CA 1.289 Z: 60 44.256 2.261 0.891 0.425 0.915 0.559 CB 1.590 60 residues pruned to eliminate duplicates Z: 7 16.511 2.059 1.036 0.616 1.000 0.833 CB 1.441 7 residues pruned to eliminate duplicates Z: 20 39.290 2.093 0.873 0.872 1.000 0.895 CB 1.676 20 residues pruned to eliminate duplicates Z: 9 7.675 1.727 0.038 0.865 0.875 0.875 CB 1.267 9 residues pruned to eliminate duplicates Z: 19 17.039 2.142 0.951 0.404 0.778 0.556 CB 1.367 19 residues pruned to eliminate duplicates Z: 11 18.174 2.005 0.374 0.926 1.000 1.000 CA 1.463 11 residues pruned to eliminate duplicates Z: 14 20.834 2.151 0.793 0.497 0.923 0.769 CA 1.627 14 residues pruned to eliminate duplicates Z: 7 16.723 2.201 0.511 0.733 1.000 0.500 C 1.664 7 residues pruned to eliminate duplicates Z: 7 11.650 1.814 0.931 0.718 0.833 0.833 CA 1.338 7 residues pruned to eliminate duplicates Z: 23 71.336 2.398 1.263 0.947 1.000 0.955 C 1.936 23 residues pruned to eliminate duplicates Z: 8 11.725 1.849 0.220 0.906 1.000 0.857 CB 1.397 8 residues pruned to eliminate duplicates Z: 9 31.583 2.105 1.626 0.741 1.000 0.875 C 1.628 9 residues pruned to eliminate duplicates Z: 7 8.561 1.669 0.455 0.806 1.000 0.833 C 1.103 7 residues pruned to eliminate duplicates Z: 16 28.927 2.346 0.973 0.537 0.867 0.600 C 1.794 16 residues pruned to eliminate duplicates Z: 10 12.182 1.970 1.325 0.345 0.778 0.556 CB 1.348 10 residues pruned to eliminate duplicates Z: 25 58.370 2.253 1.120 0.892 1.000 0.875 CB 1.791 25 residues pruned to eliminate duplicates Z: 16 13.109 1.824 0.722 0.390 0.867 0.600 CB 1.397 16 residues pruned to eliminate duplicates Z: 24 32.009 1.860 0.970 0.778 0.957 0.783 CB 1.489 24 residues pruned to eliminate duplicates Z: 22 59.350 2.475 1.417 0.627 0.952 0.857 C 2.017 22 residues pruned to eliminate duplicates Z: 19 41.301 2.168 0.918 0.902 1.000 0.833 CB 1.670 19 residues pruned to eliminate duplicates Z: 12 4.756 1.685 0.147 0.360 0.727 0.545 N 1.187 Z: 23 62.695 2.311 1.196 0.924 1.000 0.818 CB 1.850 23 residues pruned to eliminate duplicates Z: 9 9.164 1.602 0.073 0.891 1.000 1.000 CA 1.355 9 residues pruned to eliminate duplicates Z: 25 49.571 2.492 1.368 0.518 0.917 0.792 CB 1.838 25 residues pruned to eliminate duplicates Z: 6 13.549 1.901 1.054 0.698 1.000 0.600 CA 1.295 6 residues pruned to eliminate duplicates Z: 63 59.573 2.433 1.023 0.474 0.919 0.565 CB 1.717 63 residues pruned to eliminate duplicates Z: 6 8.340 1.725 0.404 0.621 1.000 0.400 CA 1.375 6 residues pruned to eliminate duplicates Z: 8 12.129 1.976 0.397 0.804 0.857 0.857 CB 1.485 8 residues pruned to eliminate duplicates Z: 7 10.112 2.134 0.437 0.501 0.833 0.667 CB 1.613 7 residues pruned to eliminate duplicates Z: 63 64.871 2.434 1.148 0.496 0.903 0.597 CB 1.751 63 residues pruned to eliminate duplicates Z: 22 23.045 2.057 0.963 0.398 0.952 0.619 CB 1.457 22 residues pruned to eliminate duplicates Z: 10 8.175 1.465 0.186 0.915 1.000 0.889 C 1.108 10 residues pruned to eliminate duplicates Z: 6 3.684 1.529 0.573 0.292 0.800 0.600 O 1.081 6 residues pruned to eliminate duplicates Z: 9 11.440 1.715 0.306 0.902 1.000 0.875 CB 1.288 9 residues pruned to eliminate duplicates Z: 6 10.245 1.972 0.293 0.620 1.000 0.800 CA 1.605 6 residues pruned to eliminate duplicates Z: 13 5.494 1.561 -0.007 0.414 0.833 0.583 C 1.343 Z: 20 41.872 2.130 0.897 0.879 1.000 0.895 CB 1.723 20 residues pruned to eliminate duplicates Z: 12 28.391 2.268 1.118 0.614 0.909 0.818 CA 1.759 12 residues pruned to eliminate duplicates Z: 6 6.686 1.900 -0.120 0.809 1.000 0.600 C 1.366 6 residues pruned to eliminate duplicates Z: 20 37.872 2.123 0.888 0.908 1.000 0.895 CB 1.539 20 residues pruned to eliminate duplicates Z: 9 3.378 1.809 0.051 0.466 0.625 0.375 CB 1.040 9 residues pruned to eliminate duplicates Z: 23 27.086 2.220 0.898 0.349 0.955 0.500 CB 1.691 23 residues pruned to eliminate duplicates Z: 24 60.817 2.266 1.533 0.868 0.913 0.783 CB 1.769 24 residues pruned to eliminate duplicates Z: 17 38.103 2.281 1.311 0.648 0.875 0.750 CA 1.799 17 residues pruned to eliminate duplicates Z: 6 3.687 1.411 0.481 0.460 1.000 0.600 CB 0.822 6 residues pruned to eliminate duplicates Z: 8 8.205 1.631 0.213 0.891 1.000 0.714 CB 1.127 8 residues pruned to eliminate duplicates Z: 10 25.581 2.447 1.178 0.535 0.889 0.556 CB 1.739 10 residues pruned to eliminate duplicates Z: 9 21.811 2.496 1.245 0.495 0.875 0.500 CB 1.580 9 residues pruned to eliminate duplicates Z: 61 52.633 2.353 1.067 0.456 0.917 0.617 CB 1.594 61 residues pruned to eliminate duplicates Z: 15 21.103 2.163 1.115 0.308 0.857 0.286 C 1.779 15 residues pruned to eliminate duplicates Z: 24 31.896 2.397 0.897 0.479 0.870 0.478 CB 1.719 24 residues pruned to eliminate duplicates Z: 15 21.617 2.188 1.100 0.512 0.786 0.357 CB 1.582 9 residues pruned to eliminate duplicates Z: 17 46.344 2.464 1.457 0.613 0.938 0.750 CB 1.834 17 residues pruned to eliminate duplicates Z: 40 42.831 2.354 1.032 0.465 0.897 0.410 CB 1.656 40 residues pruned to eliminate duplicates Z: 8 10.442 2.062 1.134 0.432 0.714 0.429 CB 1.347 8 residues pruned to eliminate duplicates Z: 11 18.534 2.022 0.370 0.901 1.000 1.000 CA 1.510 11 residues pruned to eliminate duplicates Z: 20 13.742 1.739 0.547 0.542 0.947 0.789 CB 1.187 20 residues pruned to eliminate duplicates Z: 14 13.623 1.970 0.506 0.455 0.846 0.462 CB 1.576 14 residues pruned to eliminate duplicates Z: 6 2.300 1.361 0.288 0.406 1.000 0.400 CB 0.648 3 residues pruned to eliminate duplicates Z: 6 3.700 1.538 0.087 0.424 0.800 0.400 C 1.339 Z: 6 7.150 1.602 0.169 0.792 1.000 0.600 C 1.322 6 residues pruned to eliminate duplicates Z: 29 26.042 2.094 0.861 0.383 0.893 0.429 CB 1.602 29 residues pruned to eliminate duplicates Z: 11 37.318 2.322 1.386 0.777 0.900 0.900 CA 1.852 11 residues pruned to eliminate duplicates Z: 14 19.152 2.211 0.696 0.437 0.923 0.462 CB 1.637 16 residues pruned to eliminate duplicates Z: 8 11.952 1.786 0.679 0.706 0.857 0.857 C 1.457 8 residues pruned to eliminate duplicates Z: 12 13.993 1.835 0.290 0.884 1.000 0.909 CA 1.288 12 residues pruned to eliminate duplicates Z: 7 19.827 2.125 1.330 0.694 0.833 0.833 C 1.643 7 residues pruned to eliminate duplicates Z: 10 9.601 1.607 0.128 0.910 1.000 0.889 CB 1.252 10 residues pruned to eliminate duplicates Z: 19 38.840 2.146 0.833 0.899 1.000 0.889 CB 1.663 19 residues pruned to eliminate duplicates Z: 18 44.485 2.195 1.071 0.891 1.000 0.882 CB 1.706 18 residues pruned to eliminate duplicates Z: 12 22.689 2.306 1.016 0.457 0.909 0.455 CB 1.692 12 residues pruned to eliminate duplicates Z: 50 52.711 2.383 1.029 0.478 0.939 0.612 CB 1.697 50 residues pruned to eliminate duplicates Z: 24 74.670 2.364 1.523 0.923 0.957 0.913 C 1.918 24 residues pruned to eliminate duplicates Z: 7 5.615 1.469 0.249 0.727 1.000 0.333 CB 1.018 7 residues pruned to eliminate duplicates Z: 6 5.559 1.541 0.028 0.855 1.000 0.600 CA 1.158 6 residues pruned to eliminate duplicates Z: 17 17.141 2.071 0.731 0.486 0.938 0.562 CB 1.293 17 residues pruned to eliminate duplicates Z: 53 56.061 2.345 1.125 0.443 0.942 0.635 CB 1.756 53 residues pruned to eliminate duplicates Z: 6 8.273 1.822 0.845 0.550 0.800 0.600 CB 1.311 6 residues pruned to eliminate duplicates Z: 18 19.610 1.992 0.639 0.468 1.000 0.588 CB 1.504 18 residues pruned to eliminate duplicates Z: 10 28.886 2.504 1.548 0.533 0.889 0.667 CB 1.644 10 residues pruned to eliminate duplicates Z: 7 21.107 2.503 1.444 0.204 1.000 0.500 CA 1.999 7 residues pruned to eliminate duplicates Z: 27 44.317 2.211 0.903 0.737 0.962 0.846 C 1.736 27 residues pruned to eliminate duplicates 209 residues left after pruning, divided into chains as follows: A: 17 B: 98 C: 14 D: 23 E: 43 F: 14 CC for partial structure against native data = 38.80 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.389, Connect. = 0.764 for dens.mod. cycle 1 = 0.300, Contrast = 0.446, Connect. = 0.790 for dens.mod. cycle 2 = 0.300, Contrast = 0.525, Connect. = 0.819 for dens.mod. cycle 3 = 0.300, Contrast = 0.534, Connect. = 0.822 for dens.mod. cycle 4 = 0.300, Contrast = 0.545, Connect. = 0.825 for dens.mod. cycle 5 = 0.300, Contrast = 0.551, Connect. = 0.827 for dens.mod. cycle 6 = 0.300, Contrast = 0.558, Connect. = 0.829 for dens.mod. cycle 7 = 0.300, Contrast = 0.562, Connect. = 0.830 for dens.mod. cycle 8 = 0.300, Contrast = 0.566, Connect. = 0.831 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.831 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1749 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 284 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 64.178 2.433 1.017 0.913 0.958 0.792 CB 1.971 B: 25 71.599 2.430 1.172 0.918 1.000 0.917 CB 1.953 25 residues pruned to eliminate duplicates C: 65 63.658 2.456 1.084 0.454 0.891 0.500 CB 1.829 D: 25 66.184 2.384 1.115 0.903 1.000 0.792 CB 1.909 25 residues pruned to eliminate duplicates E: 24 84.036 2.484 1.481 0.927 1.000 0.957 C 1.993 25 residues pruned to eliminate duplicates F: 24 79.528 2.468 1.347 0.935 1.000 0.739 C 1.995 24 residues pruned to eliminate duplicates G: 25 62.832 2.401 1.053 0.880 0.958 0.917 CB 1.967 25 residues pruned to eliminate duplicates H: 14 22.880 2.213 0.989 0.478 0.846 0.385 CB 1.741 14 residues pruned to eliminate duplicates I: 25 70.117 2.396 1.160 0.917 1.000 0.833 CB 1.952 25 residues pruned to eliminate duplicates J: 64 67.838 2.510 1.054 0.446 0.937 0.492 CB 1.870 65 residues pruned to eliminate duplicates K: 47 55.393 2.445 1.052 0.469 0.891 0.500 CB 1.885 46 residues pruned to eliminate duplicates L: 7 11.467 1.925 0.414 0.740 1.000 0.833 CB 1.387 M: 57 64.224 2.507 0.996 0.470 0.929 0.625 CB 1.904 56 residues pruned to eliminate duplicates N: 25 72.744 2.431 1.230 0.904 1.000 0.833 C 1.951 25 residues pruned to eliminate duplicates O: 20 44.338 2.254 0.724 0.917 1.000 1.000 CB 1.847 P: 12 21.363 2.083 0.341 0.870 1.000 0.727 CB 1.683 12 residues pruned to eliminate duplicates Q: 21 41.230 2.173 0.782 0.920 1.000 0.800 CB 1.677 21 residues pruned to eliminate duplicates R: 24 72.984 2.431 1.362 0.942 0.957 0.957 C 1.922 24 residues pruned to eliminate duplicates S: 41 52.347 2.471 1.012 0.470 0.925 0.625 CB 1.856 41 residues pruned to eliminate duplicates T: 19 57.537 2.306 1.184 0.917 1.000 0.722 CA 1.900 20 residues pruned to eliminate duplicates U: 23 54.316 2.583 1.135 0.546 0.955 0.682 CB 2.104 27 residues pruned to eliminate duplicates V: 25 42.729 2.446 1.079 0.490 0.875 0.625 CA 1.980 25 residues pruned to eliminate duplicates W: 25 71.929 2.434 1.325 0.894 0.958 0.875 C 1.941 25 residues pruned to eliminate duplicates X: 37 35.894 2.290 0.804 0.487 0.889 0.639 CB 1.650 Y: 24 63.964 2.437 1.089 0.901 0.957 0.913 C 1.955 24 residues pruned to eliminate duplicates Z: 16 11.665 2.000 0.729 0.276 0.800 0.600 CB 1.404 Z: 10 24.186 2.298 0.388 0.898 1.000 0.889 CA 1.808 10 residues pruned to eliminate duplicates Z: 25 42.419 2.468 0.949 0.533 0.958 0.667 CB 1.818 39 residues pruned to eliminate duplicates Z: 23 31.689 2.263 0.862 0.567 0.864 0.682 CB 1.739 7 residues pruned to eliminate duplicates Z: 24 47.955 2.496 1.249 0.543 0.913 0.652 CB 1.871 24 residues pruned to eliminate duplicates Z: 18 34.889 2.531 0.961 0.502 0.882 0.765 CB 1.928 18 residues pruned to eliminate duplicates Z: 18 51.742 2.305 1.045 0.948 1.000 1.000 CB 1.838 18 residues pruned to eliminate duplicates Z: 25 74.937 2.398 1.426 0.898 0.958 0.750 CA 1.962 24 residues pruned to eliminate duplicates Z: 25 63.886 2.405 1.204 0.877 0.917 0.833 CA 1.950 25 residues pruned to eliminate duplicates Z: 19 50.164 2.301 0.931 0.907 1.000 0.889 CA 1.891 19 residues pruned to eliminate duplicates Z: 20 41.322 2.230 0.683 0.896 1.000 0.895 CB 1.810 20 residues pruned to eliminate duplicates Z: 15 34.960 2.396 1.015 0.526 0.929 0.643 CB 2.031 12 residues pruned to eliminate duplicates Z: 17 32.831 2.489 1.112 0.378 0.875 0.750 CB 2.032 17 residues pruned to eliminate duplicates Z: 25 66.041 2.422 1.137 0.884 0.958 0.875 C 1.964 25 residues pruned to eliminate duplicates Z: 11 24.070 2.185 0.507 0.896 1.000 0.600 CA 1.655 11 residues pruned to eliminate duplicates Z: 16 30.637 2.285 0.976 0.564 0.933 0.800 C 1.764 16 residues pruned to eliminate duplicates Z: 24 65.231 2.423 1.140 0.907 0.957 0.826 C 1.950 24 residues pruned to eliminate duplicates Z: 23 78.534 2.533 1.287 0.932 1.000 0.909 C 2.020 23 residues pruned to eliminate duplicates Z: 46 54.683 2.440 0.998 0.469 0.933 0.600 CB 1.849 46 residues pruned to eliminate duplicates Z: 19 42.100 2.189 0.796 0.941 1.000 0.889 CB 1.751 19 residues pruned to eliminate duplicates Z: 10 8.101 1.673 0.644 0.370 0.889 0.333 CB 1.270 10 residues pruned to eliminate duplicates Z: 20 42.971 2.248 0.709 0.909 1.000 0.895 CB 1.822 20 residues pruned to eliminate duplicates Z: 30 46.542 2.296 0.795 0.702 0.931 0.793 CB 1.873 22 residues pruned to eliminate duplicates Z: 25 68.470 2.395 1.113 0.913 1.000 0.833 CB 1.955 25 residues pruned to eliminate duplicates Z: 18 31.065 2.459 1.121 0.394 0.824 0.765 CB 1.962 18 residues pruned to eliminate duplicates Z: 33 25.336 2.080 0.554 0.403 0.969 0.375 CB 1.584 3 residues pruned to eliminate duplicates Z: 24 77.413 2.454 1.369 0.935 1.000 0.783 C 1.935 24 residues pruned to eliminate duplicates Z: 17 26.472 2.206 1.030 0.509 0.938 0.688 CB 1.563 17 residues pruned to eliminate duplicates Z: 8 23.246 2.466 0.387 0.908 1.000 1.000 CB 1.825 8 residues pruned to eliminate duplicates Z: 25 75.104 2.414 1.322 0.903 1.000 0.833 C 1.950 25 residues pruned to eliminate duplicates Z: 9 23.561 2.311 0.461 0.904 1.000 0.750 CB 1.757 9 residues pruned to eliminate duplicates Z: 21 45.603 2.070 1.033 0.944 1.000 0.750 CB 1.678 21 residues pruned to eliminate duplicates Z: 19 49.015 2.293 0.889 0.918 1.000 1.000 CB 1.882 19 residues pruned to eliminate duplicates Z: 9 8.402 2.157 0.485 0.284 0.750 0.750 CB 1.577 7 residues pruned to eliminate duplicates Z: 10 21.687 2.412 0.713 0.550 1.000 0.667 CB 1.667 10 residues pruned to eliminate duplicates Z: 19 38.302 2.248 0.603 0.911 1.000 0.944 CB 1.775 19 residues pruned to eliminate duplicates Z: 28 47.990 2.290 0.856 0.724 0.926 0.741 C 1.916 28 residues pruned to eliminate duplicates Z: 20 45.331 2.232 0.847 0.921 1.000 0.842 CB 1.775 20 residues pruned to eliminate duplicates Z: 25 51.813 2.499 1.248 0.540 0.917 0.667 CB 1.975 25 residues pruned to eliminate duplicates Z: 6 6.240 1.757 0.180 0.762 0.800 0.600 CB 1.334 6 residues pruned to eliminate duplicates Z: 17 37.533 2.147 0.877 0.893 0.938 0.875 CA 1.782 17 residues pruned to eliminate duplicates Z: 23 84.194 2.518 1.517 0.943 1.000 0.864 C 1.963 24 residues pruned to eliminate duplicates Z: 68 65.963 2.505 0.986 0.478 0.896 0.627 CB 1.850 68 residues pruned to eliminate duplicates Z: 18 20.842 2.325 0.642 0.374 0.824 0.529 CB 1.839 18 residues pruned to eliminate duplicates Z: 6 10.180 2.036 0.294 0.797 1.000 0.600 CB 1.333 6 residues pruned to eliminate duplicates Z: 25 75.449 2.427 1.425 0.903 0.958 0.792 C 1.946 25 residues pruned to eliminate duplicates Z: 20 41.379 2.220 0.812 0.925 1.000 0.842 CB 1.656 20 residues pruned to eliminate duplicates Z: 25 55.984 2.381 0.920 0.893 0.917 0.875 CB 1.958 25 residues pruned to eliminate duplicates Z: 18 39.856 2.285 0.645 0.914 1.000 0.882 CB 1.819 18 residues pruned to eliminate duplicates Z: 20 40.141 2.218 0.727 0.896 1.000 0.947 CB 1.722 20 residues pruned to eliminate duplicates Z: 19 25.737 2.322 0.569 0.495 0.833 0.556 CA 2.008 19 residues pruned to eliminate duplicates Z: 30 44.662 2.253 0.650 0.749 0.966 0.828 CB 1.850 30 residues pruned to eliminate duplicates Z: 10 5.614 1.605 0.562 0.396 0.778 0.556 CB 1.071 10 residues pruned to eliminate duplicates Z: 24 26.440 2.258 0.673 0.464 0.826 0.652 CB 1.833 23 residues pruned to eliminate duplicates Z: 25 80.560 2.433 1.551 0.923 0.958 0.833 C 1.943 25 residues pruned to eliminate duplicates Z: 13 17.582 2.225 0.800 0.338 0.917 0.583 CB 1.650 13 residues pruned to eliminate duplicates Z: 25 81.921 2.417 1.519 0.928 1.000 0.917 C 1.924 24 residues pruned to eliminate duplicates Z: 8 13.196 1.961 0.670 0.659 0.857 0.429 C 1.533 8 residues pruned to eliminate duplicates Z: 25 79.497 2.433 1.415 0.905 1.000 0.875 C 1.966 25 residues pruned to eliminate duplicates Z: 18 32.205 2.356 1.314 0.375 0.824 0.588 CA 1.989 18 residues pruned to eliminate duplicates Z: 25 44.552 2.510 1.150 0.485 0.917 0.667 CB 1.866 25 residues pruned to eliminate duplicates Z: 7 9.497 1.925 0.252 0.652 1.000 0.667 CA 1.396 7 residues pruned to eliminate duplicates Z: 25 64.605 2.360 1.191 0.899 0.958 0.875 CA 1.902 25 residues pruned to eliminate duplicates Z: 15 21.175 2.223 0.744 0.492 0.786 0.643 CA 1.872 15 residues pruned to eliminate duplicates Z: 10 19.825 2.215 0.205 0.912 1.000 0.889 CB 1.754 10 residues pruned to eliminate duplicates Z: 24 84.879 2.478 1.515 0.950 1.000 0.870 C 1.959 24 residues pruned to eliminate duplicates Z: 6 14.991 2.365 1.319 0.606 1.000 0.600 CB 1.106 6 residues pruned to eliminate duplicates Z: 11 10.614 1.828 0.455 0.517 1.000 0.700 CB 1.240 11 residues pruned to eliminate duplicates Z: 15 31.839 2.341 1.021 0.622 0.929 0.714 CB 1.725 15 residues pruned to eliminate duplicates Z: 10 29.053 2.298 0.688 0.921 1.000 0.778 CA 1.757 10 residues pruned to eliminate duplicates Z: 25 78.482 2.432 1.359 0.912 1.000 0.792 C 1.978 25 residues pruned to eliminate duplicates Z: 43 51.315 2.294 0.842 0.625 0.881 0.714 C 1.891 43 residues pruned to eliminate duplicates Z: 20 42.555 2.178 0.939 0.885 0.947 0.789 CB 1.762 20 residues pruned to eliminate duplicates Z: 24 76.671 2.458 1.401 0.913 0.957 0.913 C 2.005 24 residues pruned to eliminate duplicates Z: 19 41.958 2.266 0.724 0.887 1.000 0.833 CA 1.825 19 residues pruned to eliminate duplicates Z: 6 2.601 1.609 0.142 0.714 0.800 0.600 CB 0.652 6 residues pruned to eliminate duplicates Z: 42 51.674 2.308 0.818 0.611 0.927 0.707 C 1.868 42 residues pruned to eliminate duplicates Z: 8 24.647 2.284 0.965 0.752 1.000 0.714 CA 1.658 8 residues pruned to eliminate duplicates Z: 8 8.671 1.789 -0.121 0.894 1.000 0.714 C 1.495 8 residues pruned to eliminate duplicates Z: 41 54.171 2.250 0.900 0.654 0.975 0.675 C 1.780 41 residues pruned to eliminate duplicates Z: 19 44.268 2.318 0.700 0.912 1.000 0.944 CA 1.875 19 residues pruned to eliminate duplicates Z: 26 72.167 2.322 1.348 0.902 1.000 0.640 C 1.887 26 residues pruned to eliminate duplicates Z: 7 2.537 1.608 0.547 0.207 0.500 0.333 CB 1.177 7 residues pruned to eliminate duplicates Z: 17 39.747 2.498 1.227 0.499 0.938 0.750 CB 1.907 17 residues pruned to eliminate duplicates Z: 17 33.499 2.461 0.775 0.519 0.938 0.500 CB 2.006 17 residues pruned to eliminate duplicates Z: 41 56.667 2.315 0.854 0.660 0.950 0.800 C 1.894 41 residues pruned to eliminate duplicates Z: 8 8.617 1.905 -0.074 0.902 1.000 0.857 CB 1.316 8 residues pruned to eliminate duplicates Z: 9 20.207 2.307 0.205 0.919 1.000 1.000 CA 1.812 9 residues pruned to eliminate duplicates Z: 17 40.030 2.426 0.858 0.615 1.000 0.688 C 1.991 17 residues pruned to eliminate duplicates Z: 9 9.025 1.836 0.038 0.905 0.875 0.625 CB 1.362 9 residues pruned to eliminate duplicates Z: 19 30.911 2.423 1.061 0.413 0.833 0.722 CB 1.917 19 residues pruned to eliminate duplicates Z: 14 26.534 2.262 0.825 0.557 0.923 0.538 CB 1.828 14 residues pruned to eliminate duplicates Z: 11 15.152 1.928 0.643 0.646 0.900 0.600 CA 1.467 11 residues pruned to eliminate duplicates Z: 29 51.445 2.322 0.889 0.761 0.929 0.821 C 1.893 29 residues pruned to eliminate duplicates Z: 11 21.480 2.138 0.296 0.910 1.000 0.800 CB 1.740 11 residues pruned to eliminate duplicates Z: 37 36.101 2.239 0.778 0.472 0.944 0.556 CB 1.647 37 residues pruned to eliminate duplicates Z: 17 20.613 2.216 0.764 0.452 0.750 0.500 CB 1.847 17 residues pruned to eliminate duplicates Z: 8 14.587 2.129 0.603 0.579 0.857 0.429 CB 1.746 8 residues pruned to eliminate duplicates Z: 42 52.231 2.315 0.828 0.633 0.902 0.707 CB 1.886 42 residues pruned to eliminate duplicates Z: 9 9.450 1.809 0.021 0.915 1.000 1.000 CB 1.279 9 residues pruned to eliminate duplicates Z: 48 72.060 2.545 1.206 0.527 0.957 0.681 CB 1.905 49 residues pruned to eliminate duplicates Z: 23 38.673 2.365 1.038 0.607 0.864 0.727 CB 1.789 23 residues pruned to eliminate duplicates Z: 20 43.486 2.225 0.748 0.911 1.000 0.947 CB 1.818 20 residues pruned to eliminate duplicates Z: 19 26.727 2.164 0.883 0.506 0.889 0.500 C 1.728 19 residues pruned to eliminate duplicates Z: 8 8.677 1.703 0.427 0.695 0.857 0.571 CB 1.318 8 residues pruned to eliminate duplicates Z: 6 13.693 2.230 0.619 0.668 1.000 0.800 CB 1.451 6 residues pruned to eliminate duplicates Z: 12 26.834 2.370 0.666 0.697 0.909 0.727 CB 1.884 12 residues pruned to eliminate duplicates Z: 11 16.172 2.233 1.044 0.451 0.800 0.600 CB 1.473 11 residues pruned to eliminate duplicates Z: 6 14.349 1.997 0.786 0.569 1.000 0.400 CA 1.682 6 residues pruned to eliminate duplicates Z: 26 47.200 2.452 1.162 0.518 0.960 0.760 CB 1.822 26 residues pruned to eliminate duplicates Z: 10 11.448 1.856 0.509 0.545 1.000 0.778 CB 1.304 10 residues pruned to eliminate duplicates Z: 15 13.701 2.141 0.569 0.376 0.786 0.500 CB 1.585 15 residues pruned to eliminate duplicates Z: 39 46.456 2.190 0.830 0.656 0.895 0.684 CB 1.819 39 residues pruned to eliminate duplicates Z: 19 46.706 2.302 0.798 0.917 1.000 0.833 CB 1.877 19 residues pruned to eliminate duplicates Z: 20 31.824 2.194 0.986 0.540 0.947 0.684 CB 1.701 20 residues pruned to eliminate duplicates Z: 7 4.359 1.553 1.217 0.477 0.667 0.667 CA 0.793 Z: 19 45.411 2.292 0.799 0.909 1.000 0.889 CB 1.843 19 residues pruned to eliminate duplicates Z: 26 49.060 2.383 1.360 0.508 0.920 0.760 CB 1.881 26 residues pruned to eliminate duplicates Z: 7 6.716 1.738 -0.101 0.866 1.000 0.667 CB 1.284 7 residues pruned to eliminate duplicates Z: 8 9.369 1.507 0.558 0.873 1.000 1.000 CA 1.098 8 residues pruned to eliminate duplicates Z: 6 8.154 2.288 -0.197 0.682 1.000 0.600 CA 1.679 6 residues pruned to eliminate duplicates Z: 9 9.680 1.738 0.207 0.906 1.000 0.875 CB 1.161 9 residues pruned to eliminate duplicates Z: 29 47.732 2.224 0.921 0.725 0.929 0.821 CB 1.855 29 residues pruned to eliminate duplicates Z: 6 12.114 2.183 0.171 0.780 1.000 1.000 C 1.656 6 residues pruned to eliminate duplicates Z: 15 30.254 2.511 0.872 0.536 0.929 0.786 CB 1.788 15 residues pruned to eliminate duplicates Z: 21 41.113 2.189 0.900 0.847 0.950 0.900 CB 1.728 21 residues pruned to eliminate duplicates Z: 42 46.580 2.397 0.901 0.483 0.902 0.488 CB 1.800 42 residues pruned to eliminate duplicates Z: 19 45.179 2.179 0.943 0.911 1.000 0.889 CB 1.782 19 residues pruned to eliminate duplicates Z: 8 13.541 2.029 0.978 0.421 0.857 0.571 CA 1.615 7 residues pruned to eliminate duplicates Z: 9 9.486 2.142 0.548 0.399 0.750 0.625 CB 1.501 8 residues pruned to eliminate duplicates Z: 19 48.223 2.203 1.123 0.916 0.944 0.778 CB 1.817 19 residues pruned to eliminate duplicates Z: 8 10.220 1.923 0.015 0.906 1.000 0.857 CB 1.407 8 residues pruned to eliminate duplicates Z: 19 33.003 2.242 1.068 0.557 0.944 0.722 CB 1.681 19 residues pruned to eliminate duplicates Z: 10 9.210 1.978 0.709 0.492 0.667 0.667 CA 1.373 10 residues pruned to eliminate duplicates Z: 33 43.828 2.371 1.168 0.434 0.938 0.750 CB 1.721 33 residues pruned to eliminate duplicates Z: 46 58.329 2.341 0.785 0.676 0.978 0.733 CB 1.810 45 residues pruned to eliminate duplicates Z: 18 51.692 2.533 1.429 0.565 0.941 0.824 CA 2.034 18 residues pruned to eliminate duplicates Z: 10 18.197 2.245 0.188 0.884 1.000 1.000 CB 1.642 10 residues pruned to eliminate duplicates Z: 26 38.334 2.414 0.940 0.483 0.960 0.600 CB 1.735 26 residues pruned to eliminate duplicates Z: 7 4.338 1.443 0.779 0.384 0.667 0.500 CB 1.171 7 residues pruned to eliminate duplicates Z: 20 35.151 2.289 0.939 0.541 0.895 0.579 CA 1.952 20 residues pruned to eliminate duplicates Z: 11 8.502 1.687 0.257 0.501 0.900 0.700 CB 1.407 11 residues pruned to eliminate duplicates Z: 36 26.751 2.052 0.583 0.402 0.971 0.600 CB 1.588 36 residues pruned to eliminate duplicates Z: 11 21.335 2.078 1.146 0.586 0.900 0.800 CA 1.548 17 residues pruned to eliminate duplicates Z: 19 14.076 1.818 0.525 0.478 0.889 0.611 CB 1.376 19 residues pruned to eliminate duplicates Z: 47 65.557 2.419 1.086 0.581 0.913 0.652 CB 1.941 50 residues pruned to eliminate duplicates Z: 19 33.225 2.330 0.914 0.593 0.889 0.722 CB 1.807 19 residues pruned to eliminate duplicates Z: 24 70.913 2.423 1.155 0.921 1.000 0.783 CB 1.993 25 residues pruned to eliminate duplicates Z: 12 25.339 2.292 1.318 0.468 0.909 0.727 CB 1.634 12 residues pruned to eliminate duplicates Z: 10 19.229 2.219 0.143 0.911 1.000 1.000 CA 1.791 10 residues pruned to eliminate duplicates Z: 10 22.867 2.296 1.049 0.488 0.889 0.778 C 1.844 10 residues pruned to eliminate duplicates Z: 16 18.187 2.109 0.841 0.466 0.800 0.467 CB 1.565 16 residues pruned to eliminate duplicates Z: 46 58.285 2.474 1.030 0.472 0.933 0.533 CB 1.907 47 residues pruned to eliminate duplicates Z: 19 33.203 2.467 0.995 0.444 0.889 0.500 CB 1.895 19 residues pruned to eliminate duplicates Z: 16 49.815 2.428 1.288 0.744 1.000 0.733 CA 1.860 16 residues pruned to eliminate duplicates Z: 20 32.719 2.116 1.330 0.580 0.895 0.789 CB 1.575 20 residues pruned to eliminate duplicates Z: 66 57.415 2.393 0.955 0.453 0.908 0.569 CB 1.760 66 residues pruned to eliminate duplicates Z: 22 41.752 2.575 1.008 0.493 0.905 0.762 CB 1.960 22 residues pruned to eliminate duplicates Z: 9 20.824 2.238 0.486 0.861 1.000 0.625 CB 1.626 9 residues pruned to eliminate duplicates Z: 20 26.243 2.255 1.043 0.464 0.842 0.737 CB 1.610 20 residues pruned to eliminate duplicates Z: 19 17.719 1.958 0.460 0.469 1.000 0.500 CB 1.507 19 residues pruned to eliminate duplicates Z: 49 73.176 2.541 1.176 0.527 0.958 0.667 CB 1.940 49 residues pruned to eliminate duplicates Z: 7 3.736 1.515 0.189 0.398 0.667 0.333 CA 1.414 7 residues pruned to eliminate duplicates Z: 27 25.407 2.207 0.766 0.344 0.885 0.692 CB 1.712 27 residues pruned to eliminate duplicates Z: 27 43.708 2.190 0.849 0.793 0.962 0.923 CB 1.703 57 residues pruned to eliminate duplicates Z: 19 45.458 2.302 0.777 0.914 1.000 0.778 CA 1.852 19 residues pruned to eliminate duplicates Z: 20 28.875 2.306 0.867 0.398 0.947 0.579 CA 1.810 20 residues pruned to eliminate duplicates Z: 13 18.516 2.288 0.843 0.414 0.833 0.750 CA 1.665 13 residues pruned to eliminate duplicates Z: 6 2.055 1.484 -0.285 0.666 0.800 0.600 CB 0.929 Z: 10 14.707 2.058 0.546 0.535 1.000 0.667 C 1.489 10 residues pruned to eliminate duplicates Z: 27 52.561 2.280 0.971 0.776 0.962 0.808 CB 1.870 27 residues pruned to eliminate duplicates Z: 59 71.754 2.495 1.128 0.472 0.966 0.655 CB 1.891 59 residues pruned to eliminate duplicates Z: 20 45.792 2.224 0.896 0.881 1.000 0.895 CB 1.803 20 residues pruned to eliminate duplicates Z: 7 2.590 1.405 0.252 0.253 0.667 0.500 CA 1.197 Z: 6 12.263 2.087 0.460 0.487 1.000 0.800 CA 1.823 6 residues pruned to eliminate duplicates Z: 7 11.388 1.983 1.257 0.498 0.667 0.667 C 1.561 7 residues pruned to eliminate duplicates Z: 20 46.116 2.103 1.025 0.956 1.000 0.737 CA 1.706 20 residues pruned to eliminate duplicates Z: 22 35.998 2.272 0.935 0.661 0.952 0.857 CB 1.616 22 residues pruned to eliminate duplicates Z: 27 62.438 2.658 1.286 0.481 0.962 0.692 CB 2.136 27 residues pruned to eliminate duplicates Z: 9 31.899 2.375 0.886 0.902 1.000 0.500 CB 1.796 9 residues pruned to eliminate duplicates Z: 10 14.355 1.784 0.659 0.620 1.000 0.889 C 1.444 10 residues pruned to eliminate duplicates Z: 24 75.617 2.419 1.336 0.900 1.000 0.826 C 1.992 24 residues pruned to eliminate duplicates Z: 22 61.292 2.308 1.236 0.896 1.000 0.762 CB 1.856 22 residues pruned to eliminate duplicates Z: 9 14.398 1.780 0.957 0.713 0.875 0.875 N 1.377 9 residues pruned to eliminate duplicates Z: 10 21.983 2.058 1.053 0.698 0.889 0.778 C 1.629 10 residues pruned to eliminate duplicates Z: 65 62.854 2.464 0.972 0.452 0.938 0.594 CB 1.810 65 residues pruned to eliminate duplicates Z: 43 47.909 2.456 0.870 0.469 0.905 0.476 CB 1.836 43 residues pruned to eliminate duplicates Z: 18 48.736 2.280 1.039 0.897 1.000 1.000 CB 1.819 18 residues pruned to eliminate duplicates Z: 18 62.167 2.526 1.200 0.844 1.000 0.765 CA 2.019 18 residues pruned to eliminate duplicates Z: 16 32.485 1.963 0.996 0.880 1.000 0.867 C 1.552 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 5.566 1.505 0.214 0.565 1.000 0.571 CB 1.081 8 residues pruned to eliminate duplicates Z: 18 17.377 1.964 0.548 0.495 1.000 0.588 CB 1.394 18 residues pruned to eliminate duplicates Z: 18 17.506 2.004 0.645 0.502 0.941 0.588 CB 1.365 19 residues pruned to eliminate duplicates Z: 6 9.744 1.995 0.597 0.456 1.000 0.800 CB 1.431 6 residues pruned to eliminate duplicates Z: 18 15.847 2.033 0.373 0.495 0.941 0.588 CB 1.470 18 residues pruned to eliminate duplicates Z: 18 16.345 1.972 0.502 0.474 0.941 0.471 CB 1.460 18 residues pruned to eliminate duplicates Z: 19 13.864 1.923 0.464 0.458 0.833 0.556 CB 1.453 19 residues pruned to eliminate duplicates Z: 20 17.543 1.906 0.588 0.535 0.947 0.526 CB 1.357 18 residues pruned to eliminate duplicates Z: 6 5.917 1.973 -0.025 0.487 1.000 0.800 CA 1.393 6 residues pruned to eliminate duplicates Z: 17 15.122 2.031 0.504 0.474 0.875 0.500 CB 1.453 17 residues pruned to eliminate duplicates Z: 10 6.632 1.749 0.116 0.494 0.889 0.333 CB 1.281 10 residues pruned to eliminate duplicates Z: 18 17.706 2.031 0.457 0.488 1.000 0.588 CB 1.468 18 residues pruned to eliminate duplicates Z: 18 15.589 2.003 0.602 0.495 0.824 0.471 CB 1.439 18 residues pruned to eliminate duplicates Z: 7 7.089 1.930 0.043 0.551 1.000 0.500 CB 1.367 7 residues pruned to eliminate duplicates Z: 19 16.420 1.916 0.526 0.515 0.889 0.611 CB 1.468 19 residues pruned to eliminate duplicates Z: 8 7.820 1.828 0.849 0.547 0.857 0.714 CB 0.975 8 residues pruned to eliminate duplicates Z: 38 51.265 2.430 1.202 0.434 0.892 0.622 CB 1.890 38 residues pruned to eliminate duplicates Z: 72 65.373 2.450 1.039 0.469 0.901 0.563 CB 1.777 72 residues pruned to eliminate duplicates Z: 10 5.799 1.839 0.682 0.396 0.778 0.556 CB 0.896 10 residues pruned to eliminate duplicates Z: 9 7.682 1.988 0.730 0.466 0.625 0.625 CB 1.309 9 residues pruned to eliminate duplicates Z: 31 47.085 2.464 1.134 0.512 0.867 0.633 CB 1.864 31 residues pruned to eliminate duplicates Z: 30 52.621 2.534 1.251 0.488 0.897 0.621 CB 1.933 30 residues pruned to eliminate duplicates Z: 25 36.887 2.416 1.015 0.487 0.875 0.667 CB 1.792 25 residues pruned to eliminate duplicates Z: 68 64.027 2.448 1.020 0.456 0.896 0.582 CB 1.847 68 residues pruned to eliminate duplicates Z: 19 38.374 2.435 1.168 0.446 0.944 0.722 CB 1.918 19 residues pruned to eliminate duplicates Z: 27 39.393 2.401 1.164 0.434 0.808 0.500 CB 1.972 27 residues pruned to eliminate duplicates Z: 62 77.289 2.572 1.097 0.493 0.951 0.557 CB 1.944 62 residues pruned to eliminate duplicates Z: 6 7.620 1.905 0.916 0.276 1.000 0.200 CA 1.202 6 residues pruned to eliminate duplicates Z: 19 34.390 2.451 1.142 0.434 0.833 0.667 CB 1.983 19 residues pruned to eliminate duplicates Z: 27 49.802 2.421 1.138 0.506 0.962 0.731 CB 1.950 27 residues pruned to eliminate duplicates Z: 26 55.783 2.558 1.249 0.467 0.960 0.760 C 2.090 26 residues pruned to eliminate duplicates Z: 26 21.594 2.161 0.840 0.269 0.800 0.440 CB 1.766 26 residues pruned to eliminate duplicates Z: 39 52.709 2.444 0.991 0.527 0.947 0.526 CB 1.807 39 residues pruned to eliminate duplicates Z: 24 42.031 2.455 1.276 0.461 0.826 0.609 CB 1.976 24 residues pruned to eliminate duplicates Z: 16 26.595 2.319 1.034 0.435 0.800 0.467 C 1.946 16 residues pruned to eliminate duplicates Z: 20 31.025 2.411 1.078 0.436 0.842 0.737 CB 1.802 20 residues pruned to eliminate duplicates Z: 39 63.679 2.576 1.064 0.496 0.974 0.684 CB 2.003 39 residues pruned to eliminate duplicates Z: 64 68.895 2.511 1.098 0.474 0.889 0.524 CB 1.904 64 residues pruned to eliminate duplicates Z: 39 61.767 2.525 1.107 0.521 0.921 0.579 CB 2.004 39 residues pruned to eliminate duplicates Z: 7 13.688 2.273 0.617 0.566 0.833 0.500 C 1.711 7 residues pruned to eliminate duplicates Z: 22 38.634 2.468 0.907 0.470 0.952 0.524 CB 1.940 22 residues pruned to eliminate duplicates Z: 66 59.544 2.407 1.053 0.460 0.892 0.523 CB 1.744 66 residues pruned to eliminate duplicates Z: 30 46.014 2.492 1.053 0.434 0.931 0.690 CB 1.920 30 residues pruned to eliminate duplicates Z: 62 72.655 2.559 1.042 0.489 0.951 0.574 CB 1.893 62 residues pruned to eliminate duplicates Z: 23 38.755 2.415 0.873 0.474 0.955 0.500 CA 1.965 23 residues pruned to eliminate duplicates Z: 64 69.550 2.507 1.107 0.479 0.889 0.540 CB 1.905 64 residues pruned to eliminate duplicates Z: 64 68.938 2.536 1.087 0.478 0.889 0.619 CB 1.887 64 residues pruned to eliminate duplicates Z: 63 69.606 2.534 1.121 0.482 0.871 0.532 CB 1.924 63 residues pruned to eliminate duplicates Z: 39 60.452 2.579 1.007 0.496 0.947 0.684 CB 2.008 39 residues pruned to eliminate duplicates Z: 44 46.606 2.435 0.939 0.448 0.884 0.419 CB 1.798 44 residues pruned to eliminate duplicates Z: 63 73.663 2.528 1.141 0.496 0.903 0.581 CB 1.920 63 residues pruned to eliminate duplicates Z: 43 52.017 2.479 0.970 0.454 0.929 0.619 CB 1.855 43 residues pruned to eliminate duplicates Z: 65 66.037 2.485 1.046 0.467 0.906 0.516 CB 1.852 65 residues pruned to eliminate duplicates Z: 38 63.061 2.547 1.134 0.506 0.973 0.622 CB 1.948 38 residues pruned to eliminate duplicates Z: 19 38.478 2.403 0.997 0.489 1.000 0.556 C 1.911 19 residues pruned to eliminate duplicates Z: 40 58.856 2.489 1.162 0.489 0.923 0.641 CB 1.918 40 residues pruned to eliminate duplicates Z: 43 54.079 2.502 1.061 0.442 0.929 0.500 CB 1.851 43 residues pruned to eliminate duplicates Z: 39 61.742 2.520 1.135 0.508 0.921 0.658 CB 2.004 39 residues pruned to eliminate duplicates Z: 63 69.949 2.543 1.044 0.485 0.919 0.565 CB 1.888 63 residues pruned to eliminate duplicates Z: 67 71.758 2.455 1.042 0.499 0.939 0.561 CB 1.877 67 residues pruned to eliminate duplicates Z: 71 68.574 2.485 1.038 0.480 0.914 0.543 CB 1.806 71 residues pruned to eliminate duplicates Z: 26 36.280 2.442 0.983 0.481 0.880 0.480 CB 1.736 26 residues pruned to eliminate duplicates Z: 67 67.277 2.453 1.074 0.480 0.909 0.561 CB 1.827 67 residues pruned to eliminate duplicates Z: 63 78.195 2.541 1.143 0.494 0.935 0.516 CB 1.962 63 residues pruned to eliminate duplicates Z: 44 48.705 2.496 0.977 0.434 0.860 0.395 CB 1.874 44 residues pruned to eliminate duplicates Z: 46 53.267 2.455 0.987 0.470 0.911 0.467 CB 1.843 46 residues pruned to eliminate duplicates Z: 62 57.112 2.429 1.090 0.416 0.836 0.475 CB 1.881 62 residues pruned to eliminate duplicates Z: 26 33.218 2.403 0.928 0.446 0.880 0.400 CB 1.723 26 residues pruned to eliminate duplicates Z: 66 66.856 2.451 1.188 0.473 0.862 0.554 CB 1.845 66 residues pruned to eliminate duplicates Z: 53 60.880 2.480 1.071 0.467 0.904 0.596 CB 1.882 53 residues pruned to eliminate duplicates Z: 53 59.949 2.478 1.028 0.450 0.942 0.615 CB 1.848 53 residues pruned to eliminate duplicates Z: 55 50.940 2.374 1.005 0.443 0.889 0.574 CB 1.737 55 residues pruned to eliminate duplicates Z: 80 70.541 2.445 1.003 0.467 0.924 0.646 CB 1.814 90 residues pruned to eliminate duplicates Z: 6 4.986 1.753 0.544 0.583 0.800 0.400 CB 0.951 6 residues pruned to eliminate duplicates Z: 19 28.581 2.372 0.994 0.447 0.889 0.611 CB 1.691 19 residues pruned to eliminate duplicates Z: 58 38.596 2.210 0.733 0.442 0.877 0.596 CB 1.615 58 residues pruned to eliminate duplicates Z: 39 41.433 2.329 0.798 0.502 0.974 0.605 CB 1.644 39 residues pruned to eliminate duplicates Z: 55 54.615 2.412 0.942 0.465 0.926 0.574 CB 1.777 55 residues pruned to eliminate duplicates Z: 27 22.763 2.215 0.897 0.340 0.769 0.577 CB 1.643 27 residues pruned to eliminate duplicates Z: 27 34.068 2.370 0.935 0.454 0.923 0.615 CB 1.654 27 residues pruned to eliminate duplicates Z: 20 31.632 2.401 1.125 0.485 0.842 0.684 CB 1.715 20 residues pruned to eliminate duplicates Z: 24 42.817 2.474 1.138 0.513 0.870 0.739 CB 1.916 24 residues pruned to eliminate duplicates Z: 19 33.762 2.495 0.978 0.458 0.889 0.722 CB 1.894 19 residues pruned to eliminate duplicates Z: 25 35.416 2.416 0.991 0.492 0.917 0.708 CB 1.653 25 residues pruned to eliminate duplicates Z: 27 41.736 2.402 1.116 0.518 0.885 0.615 CB 1.789 27 residues pruned to eliminate duplicates Z: 25 43.299 2.477 1.078 0.520 0.917 0.708 CB 1.837 25 residues pruned to eliminate duplicates Z: 19 32.790 2.390 1.109 0.474 0.889 0.556 CB 1.771 19 residues pruned to eliminate duplicates Z: 20 27.659 2.356 1.167 0.430 0.842 0.632 CB 1.587 20 residues pruned to eliminate duplicates Z: 26 38.374 2.373 1.090 0.478 0.960 0.760 CB 1.649 26 residues pruned to eliminate duplicates Z: 15 22.038 2.144 1.015 0.545 0.857 0.643 CB 1.522 15 residues pruned to eliminate duplicates Z: 17 25.006 2.189 1.126 0.535 0.875 0.688 CB 1.484 17 residues pruned to eliminate duplicates Z: 37 39.372 2.317 0.853 0.488 0.917 0.750 CB 1.687 37 residues pruned to eliminate duplicates Z: 40 44.052 2.316 0.887 0.469 0.974 0.718 CB 1.709 40 residues pruned to eliminate duplicates Z: 25 36.848 2.393 1.118 0.519 0.917 0.750 CB 1.588 25 residues pruned to eliminate duplicates Z: 29 37.739 2.332 1.110 0.450 0.893 0.643 CB 1.709 29 residues pruned to eliminate duplicates Z: 39 39.412 2.253 0.877 0.500 0.947 0.658 CB 1.596 39 residues pruned to eliminate duplicates Z: 16 11.033 1.848 0.233 0.487 0.933 0.600 CB 1.358 16 residues pruned to eliminate duplicates Z: 37 44.678 2.350 0.900 0.488 0.972 0.639 CB 1.737 37 residues pruned to eliminate duplicates Z: 40 37.212 2.253 0.771 0.392 0.974 0.667 CB 1.719 40 residues pruned to eliminate duplicates Z: 22 17.414 1.993 0.533 0.446 0.857 0.524 CB 1.534 22 residues pruned to eliminate duplicates Z: 41 41.316 2.282 0.820 0.456 0.950 0.725 CB 1.733 41 residues pruned to eliminate duplicates Z: 40 39.498 2.286 0.818 0.474 0.923 0.590 CB 1.693 40 residues pruned to eliminate duplicates Z: 41 43.247 2.278 0.887 0.483 0.950 0.700 CB 1.704 41 residues pruned to eliminate duplicates Z: 28 29.904 2.156 0.678 0.535 0.963 0.593 CB 1.596 28 residues pruned to eliminate duplicates Z: 92 75.942 2.430 0.967 0.473 0.945 0.626 CB 1.812 92 residues pruned to eliminate duplicates Z: 22 19.678 1.991 0.611 0.410 1.000 0.571 CB 1.472 22 residues pruned to eliminate duplicates Z: 40 37.424 2.255 0.836 0.473 0.949 0.667 CB 1.568 40 residues pruned to eliminate duplicates Z: 20 22.079 2.192 0.495 0.469 1.000 0.684 CB 1.595 20 residues pruned to eliminate duplicates Z: 40 40.293 2.296 0.854 0.483 0.974 0.692 CB 1.582 40 residues pruned to eliminate duplicates Z: 38 43.521 2.371 0.775 0.486 0.973 0.676 CB 1.773 38 residues pruned to eliminate duplicates Z: 18 36.101 2.351 0.949 0.611 0.882 0.706 CB 1.949 18 residues pruned to eliminate duplicates Z: 19 32.486 2.316 0.845 0.588 0.889 0.667 CB 1.853 19 residues pruned to eliminate duplicates Z: 58 75.116 2.492 1.079 0.515 0.965 0.649 CB 1.960 58 residues pruned to eliminate duplicates Z: 86 77.939 2.468 1.043 0.499 0.906 0.600 CB 1.854 86 residues pruned to eliminate duplicates Z: 25 37.475 2.259 0.884 0.572 0.958 0.708 CB 1.749 25 residues pruned to eliminate duplicates Z: 25 35.324 2.225 0.852 0.559 0.958 0.667 CB 1.724 25 residues pruned to eliminate duplicates Z: 14 23.314 2.278 0.623 0.496 0.923 0.462 CA 1.902 14 residues pruned to eliminate duplicates Z: 17 36.325 2.389 0.904 0.581 0.938 0.562 CB 1.971 17 residues pruned to eliminate duplicates Z: 19 33.189 2.330 0.849 0.545 0.889 0.667 CA 1.955 19 residues pruned to eliminate duplicates Z: 24 42.399 2.416 0.847 0.620 0.913 0.739 CB 1.937 24 residues pruned to eliminate duplicates Z: 24 44.540 2.409 1.002 0.579 0.957 0.609 CB 1.866 24 residues pruned to eliminate duplicates Z: 9 14.777 2.240 0.811 0.392 0.875 0.625 CA 1.649 9 residues pruned to eliminate duplicates Z: 26 68.227 2.395 1.310 0.846 0.960 0.760 C 1.909 26 residues pruned to eliminate duplicates Z: 25 75.325 2.445 1.288 0.894 1.000 0.833 C 1.972 25 residues pruned to eliminate duplicates Z: 28 58.200 2.369 1.225 0.750 0.926 0.815 C 1.836 28 residues pruned to eliminate duplicates Z: 25 71.542 2.451 1.309 0.875 0.958 0.833 C 1.958 25 residues pruned to eliminate duplicates Z: 26 68.994 2.384 1.329 0.860 0.960 0.760 C 1.904 26 residues pruned to eliminate duplicates Z: 26 73.216 2.364 1.461 0.846 1.000 0.800 C 1.870 26 residues pruned to eliminate duplicates Z: 26 68.057 2.361 1.397 0.839 0.960 0.840 C 1.871 26 residues pruned to eliminate duplicates Z: 25 75.346 2.435 1.344 0.875 1.000 0.875 C 1.960 25 residues pruned to eliminate duplicates Z: 26 77.804 2.396 1.477 0.881 1.000 0.840 C 1.898 26 residues pruned to eliminate duplicates Z: 25 70.473 2.370 1.510 0.846 0.958 0.792 C 1.875 25 residues pruned to eliminate duplicates Z: 27 65.412 2.327 1.492 0.808 0.923 0.731 CA 1.833 27 residues pruned to eliminate duplicates Z: 25 73.356 2.445 1.393 0.873 0.958 0.792 C 1.945 25 residues pruned to eliminate duplicates Z: 25 78.296 2.445 1.504 0.896 0.958 0.750 C 1.952 25 residues pruned to eliminate duplicates Z: 27 64.223 2.309 1.376 0.810 0.962 0.692 C 1.823 27 residues pruned to eliminate duplicates Z: 25 71.386 2.389 1.402 0.852 1.000 0.875 C 1.878 25 residues pruned to eliminate duplicates Z: 25 74.696 2.377 1.636 0.855 0.958 0.833 C 1.874 25 residues pruned to eliminate duplicates Z: 25 74.057 2.403 1.652 0.846 0.917 0.833 CA 1.922 25 residues pruned to eliminate duplicates Z: 24 84.035 2.479 1.592 0.892 1.000 0.913 C 1.959 24 residues pruned to eliminate duplicates Z: 42 87.148 2.329 1.371 0.852 0.976 0.805 C 1.868 42 residues pruned to eliminate duplicates Z: 25 77.460 2.413 1.506 0.902 0.958 0.750 CA 1.946 25 residues pruned to eliminate duplicates Z: 24 88.568 2.490 1.625 0.928 1.000 0.870 C 1.978 25 residues pruned to eliminate duplicates Z: 19 37.473 2.257 0.728 0.876 0.944 0.778 CB 1.743 19 residues pruned to eliminate duplicates Z: 30 46.533 2.313 0.892 0.670 0.897 0.759 CB 1.883 30 residues pruned to eliminate duplicates Z: 29 53.857 2.356 0.854 0.757 0.964 0.786 C 1.923 30 residues pruned to eliminate duplicates Z: 19 45.976 2.284 0.824 0.904 1.000 0.889 CB 1.854 19 residues pruned to eliminate duplicates Z: 19 47.373 2.302 0.877 0.906 1.000 0.833 CB 1.838 19 residues pruned to eliminate duplicates Z: 20 49.408 2.224 1.045 0.899 1.000 0.684 CB 1.781 20 residues pruned to eliminate duplicates Z: 42 60.688 2.374 0.910 0.633 0.927 0.707 C 1.991 42 residues pruned to eliminate duplicates Z: 28 50.812 2.345 0.974 0.720 0.889 0.704 C 1.948 28 residues pruned to eliminate duplicates Z: 30 55.312 2.289 0.945 0.740 1.000 0.793 C 1.860 30 residues pruned to eliminate duplicates Z: 20 44.902 2.229 0.859 0.894 1.000 0.895 CB 1.784 20 residues pruned to eliminate duplicates Z: 31 49.469 2.257 0.881 0.698 0.967 0.733 C 1.837 31 residues pruned to eliminate duplicates Z: 29 49.672 2.289 0.948 0.736 0.929 0.893 CB 1.833 29 residues pruned to eliminate duplicates Z: 32 45.791 2.212 0.839 0.711 0.935 0.710 CB 1.784 32 residues pruned to eliminate duplicates Z: 30 52.966 2.294 0.934 0.744 0.966 0.724 C 1.845 30 residues pruned to eliminate duplicates Z: 31 45.942 2.247 0.851 0.717 0.900 0.700 C 1.842 31 residues pruned to eliminate duplicates Z: 30 44.791 2.258 0.928 0.657 0.897 0.759 CB 1.842 30 residues pruned to eliminate duplicates Z: 31 49.245 2.229 0.831 0.746 1.000 0.767 C 1.767 31 residues pruned to eliminate duplicates Z: 30 51.878 2.301 0.847 0.737 0.966 0.793 C 1.897 29 residues pruned to eliminate duplicates Z: 8 7.462 2.005 -0.014 0.582 0.857 0.429 C 1.538 Z: 6 5.032 1.771 0.011 0.492 1.000 0.600 CA 1.267 6 residues pruned to eliminate duplicates Z: 29 50.104 2.336 0.755 0.747 0.964 0.821 C 1.921 30 residues pruned to eliminate duplicates Z: 7 8.281 1.726 0.414 0.530 1.000 0.833 C 1.344 7 residues pruned to eliminate duplicates Z: 7 11.312 1.856 0.480 0.686 1.000 0.667 C 1.417 7 residues pruned to eliminate duplicates Z: 6 8.756 1.782 0.864 0.434 1.000 0.600 CA 1.262 Z: 6 6.611 1.851 0.839 0.421 0.800 0.600 CA 1.179 Z: 6 4.337 1.668 0.601 0.518 0.600 0.200 C 1.190 6 residues pruned to eliminate duplicates Z: 42 64.892 2.309 1.024 0.707 0.951 0.756 C 1.889 42 residues pruned to eliminate duplicates Z: 42 64.171 2.342 0.894 0.705 0.976 0.780 C 1.921 42 residues pruned to eliminate duplicates Z: 43 69.015 2.362 1.012 0.703 0.952 0.833 C 1.955 43 residues pruned to eliminate duplicates Z: 42 68.015 2.374 0.989 0.682 0.976 0.780 CB 1.951 42 residues pruned to eliminate duplicates Z: 40 63.751 2.376 0.951 0.680 0.974 0.795 C 1.915 40 residues pruned to eliminate duplicates Z: 45 61.940 2.283 0.930 0.647 0.977 0.705 C 1.890 45 residues pruned to eliminate duplicates Z: 16 26.483 2.260 1.010 0.455 0.867 0.667 CA 1.818 11 residues pruned to eliminate duplicates Z: 6 7.363 1.849 0.798 0.308 1.000 0.200 C 1.226 6 residues pruned to eliminate duplicates Z: 45 61.258 2.329 0.939 0.630 0.955 0.705 CB 1.895 45 residues pruned to eliminate duplicates Z: 18 21.180 2.179 0.704 0.509 0.882 0.647 CB 1.555 16 residues pruned to eliminate duplicates Z: 7 3.880 1.369 0.877 0.415 0.833 0.500 CB 0.809 Z: 9 18.846 2.153 0.679 0.766 0.875 0.375 C 1.663 Z: 9 22.018 2.110 0.853 0.709 1.000 0.625 CA 1.647 9 residues pruned to eliminate duplicates Z: 8 20.775 2.285 0.692 0.697 1.000 0.286 CA 1.696 8 residues pruned to eliminate duplicates Z: 10 18.144 1.972 0.954 0.760 0.889 0.444 CA 1.402 9 residues pruned to eliminate duplicates Z: 10 14.912 2.179 0.715 0.533 0.778 0.444 CA 1.655 9 residues pruned to eliminate duplicates Z: 11 15.718 2.019 0.922 0.549 0.800 0.500 CB 1.526 11 residues pruned to eliminate duplicates 6 1.592 1.741 0.690 0.441 0.800 0.200 CB 0.322 ? Z: 6 4.885 1.390 1.083 0.468 0.800 0.400 CB 0.975 202 residues left after pruning, divided into chains as follows: A: 129 B: 40 C: 6 D: 18 E: 9 CC for partial structure against native data = 37.73 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.393, Connect. = 0.760 for dens.mod. cycle 1 = 0.300, Contrast = 0.447, Connect. = 0.785 for dens.mod. cycle 2 = 0.300, Contrast = 0.527, Connect. = 0.814 for dens.mod. cycle 3 = 0.300, Contrast = 0.534, Connect. = 0.818 for dens.mod. cycle 4 = 0.300, Contrast = 0.543, Connect. = 0.821 for dens.mod. cycle 5 = 0.300, Contrast = 0.550, Connect. = 0.824 for dens.mod. cycle 6 = 0.300, Contrast = 0.557, Connect. = 0.826 for dens.mod. cycle 7 = 0.300, Contrast = 0.562, Connect. = 0.828 for dens.mod. cycle 8 = 0.300, Contrast = 0.566, Connect. = 0.829 for dens.mod. cycle 9 = 0.300, Contrast = 0.570, Connect. = 0.830 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1783 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 309 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 67.194 2.512 0.938 0.919 1.000 0.955 CA 2.074 B: 24 64.682 2.448 1.010 0.925 0.957 0.870 C 2.011 24 residues pruned to eliminate duplicates C: 25 71.891 2.410 1.321 0.890 0.958 0.833 C 1.969 24 residues pruned to eliminate duplicates D: 25 68.711 2.424 1.085 0.891 1.000 0.917 CB 1.994 25 residues pruned to eliminate duplicates E: 9 13.201 2.111 1.145 0.345 0.750 0.500 CA 1.626 F: 18 42.314 2.557 1.227 0.503 0.882 0.706 CB 2.037 G: 25 62.008 2.421 0.943 0.893 0.958 0.833 C 2.015 25 residues pruned to eliminate duplicates H: 27 30.672 2.400 1.060 0.428 0.769 0.462 CB 1.704 I: 25 72.369 2.446 1.223 0.916 0.958 0.875 C 2.002 25 residues pruned to eliminate duplicates J: 24 76.120 2.466 1.288 0.921 1.000 0.652 C 1.980 24 residues pruned to eliminate duplicates K: 24 71.209 2.446 1.117 0.907 1.000 0.870 C 2.038 24 residues pruned to eliminate duplicates L: 10 29.499 2.351 0.678 0.883 1.000 0.667 CA 1.803 3 residues pruned to eliminate duplicates M: 25 31.843 2.460 0.854 0.428 0.875 0.417 CB 1.756 26 residues pruned to eliminate duplicates N: 43 49.793 2.492 0.922 0.453 0.905 0.405 CB 1.860 40 residues pruned to eliminate duplicates O: 24 78.390 2.511 1.389 0.901 0.957 0.783 C 2.034 24 residues pruned to eliminate duplicates P: 20 44.655 2.216 0.837 0.920 1.000 0.947 CB 1.773 Q: 6 13.693 2.286 0.054 0.768 1.000 0.800 CB 2.004 R: 23 84.202 2.532 1.453 0.942 1.000 0.864 C 2.004 24 residues pruned to eliminate duplicates S: 25 74.089 2.419 1.383 0.884 1.000 0.750 C 1.896 25 residues pruned to eliminate duplicates T: 16 32.357 2.404 1.066 0.508 0.933 0.733 C 1.788 U: 13 9.808 2.052 0.557 0.423 0.917 0.500 CB 1.047 V: 24 78.062 2.492 1.406 0.916 0.957 0.826 C 2.005 23 residues pruned to eliminate duplicates W: 6 10.626 2.199 0.108 0.746 1.000 0.600 CA 1.564 6 residues pruned to eliminate duplicates X: 20 40.831 2.189 0.731 0.865 1.000 0.842 CB 1.812 20 residues pruned to eliminate duplicates Y: 10 27.013 2.370 0.467 0.908 1.000 0.778 CB 1.840 10 residues pruned to eliminate duplicates Z: 63 74.836 2.533 1.024 0.493 0.952 0.613 CB 1.962 62 residues pruned to eliminate duplicates Z: 24 72.552 2.486 1.246 0.914 0.957 0.826 C 2.003 24 residues pruned to eliminate duplicates Z: 25 74.721 2.437 1.390 0.900 0.958 0.917 C 1.951 25 residues pruned to eliminate duplicates Z: 18 39.239 2.565 1.035 0.500 0.882 0.588 CB 2.067 18 residues pruned to eliminate duplicates Z: 25 41.995 2.474 1.025 0.520 0.917 0.708 CB 1.831 Z: 21 45.597 2.176 0.873 0.904 1.000 0.700 CB 1.781 20 residues pruned to eliminate duplicates Z: 20 48.571 2.226 0.968 0.908 1.000 0.842 CA 1.807 21 residues pruned to eliminate duplicates Z: 28 31.709 2.375 0.985 0.417 0.815 0.481 CB 1.732 28 residues pruned to eliminate duplicates Z: 42 66.357 2.354 0.986 0.684 0.951 0.732 CA 1.968 37 residues pruned to eliminate duplicates Z: 24 49.350 2.469 1.083 0.589 0.957 0.696 CB 1.921 24 residues pruned to eliminate duplicates Z: 18 35.405 2.453 1.145 0.500 0.882 0.706 CB 1.849 18 residues pruned to eliminate duplicates Z: 14 25.424 2.324 1.218 0.438 0.923 0.615 CB 1.580 14 residues pruned to eliminate duplicates Z: 16 15.281 2.038 0.799 0.394 0.800 0.667 C 1.504 16 residues pruned to eliminate duplicates Z: 21 40.383 2.126 0.716 0.912 1.000 0.900 CA 1.753 21 residues pruned to eliminate duplicates Z: 19 43.912 2.272 0.785 0.907 1.000 1.000 CB 1.814 19 residues pruned to eliminate duplicates Z: 25 73.348 2.428 1.189 0.922 1.000 0.875 C 1.981 25 residues pruned to eliminate duplicates Z: 19 17.521 1.984 0.474 0.532 0.944 0.556 CB 1.449 Z: 20 21.361 2.070 0.512 0.544 0.947 0.632 CB 1.582 19 residues pruned to eliminate duplicates Z: 11 22.106 2.197 0.500 0.869 1.000 0.500 CA 1.549 11 residues pruned to eliminate duplicates Z: 20 43.477 2.222 0.756 0.907 1.000 0.895 CB 1.817 20 residues pruned to eliminate duplicates Z: 23 73.861 2.497 1.271 0.925 0.955 0.773 C 2.042 23 residues pruned to eliminate duplicates Z: 18 21.510 2.263 0.814 0.425 0.765 0.588 CB 1.797 18 residues pruned to eliminate duplicates Z: 10 23.521 2.301 0.314 0.925 1.000 0.778 CA 1.819 10 residues pruned to eliminate duplicates Z: 20 44.081 2.219 0.774 0.907 1.000 0.947 CB 1.826 20 residues pruned to eliminate duplicates Z: 11 16.478 1.814 0.687 0.790 1.000 0.500 CA 1.319 11 residues pruned to eliminate duplicates Z: 20 41.362 2.130 0.793 0.935 1.000 0.895 CB 1.732 20 residues pruned to eliminate duplicates Z: 20 44.623 2.239 0.759 0.932 1.000 0.895 CA 1.815 20 residues pruned to eliminate duplicates Z: 19 43.141 2.261 0.768 0.894 1.000 0.833 CA 1.826 19 residues pruned to eliminate duplicates Z: 24 53.767 2.568 1.116 0.578 0.913 0.739 CB 2.096 24 residues pruned to eliminate duplicates Z: 44 52.324 2.498 0.974 0.461 0.860 0.488 CB 1.956 44 residues pruned to eliminate duplicates Z: 21 40.707 2.141 0.712 0.898 1.000 0.850 CB 1.776 21 residues pruned to eliminate duplicates Z: 7 13.559 1.947 0.428 0.796 1.000 0.667 CB 1.537 7 residues pruned to eliminate duplicates Z: 36 37.179 2.348 0.763 0.442 0.943 0.629 CB 1.710 24 residues pruned to eliminate duplicates Z: 64 70.964 2.543 1.007 0.471 0.921 0.524 CB 1.960 64 residues pruned to eliminate duplicates Z: 8 10.291 1.780 0.864 0.721 0.857 0.714 CA 1.120 8 residues pruned to eliminate duplicates Z: 11 19.754 2.133 0.423 0.883 0.900 0.700 CA 1.654 11 residues pruned to eliminate duplicates Z: 18 24.315 2.372 0.664 0.416 0.824 0.647 C 1.980 18 residues pruned to eliminate duplicates Z: 19 50.875 2.269 0.971 0.941 1.000 0.944 CA 1.861 19 residues pruned to eliminate duplicates Z: 25 71.345 2.411 1.221 0.900 1.000 0.792 C 1.943 25 residues pruned to eliminate duplicates Z: 29 38.690 2.393 0.941 0.450 0.893 0.464 CB 1.855 29 residues pruned to eliminate duplicates Z: 25 65.942 2.416 1.190 0.905 0.917 0.833 C 1.976 25 residues pruned to eliminate duplicates Z: 23 80.429 2.534 1.373 0.924 1.000 0.864 C 2.003 23 residues pruned to eliminate duplicates Z: 8 21.011 2.321 0.906 0.783 0.857 0.571 CA 1.633 8 residues pruned to eliminate duplicates Z: 31 43.244 2.233 0.746 0.713 0.933 0.733 C 1.789 31 residues pruned to eliminate duplicates Z: 24 86.292 2.490 1.575 0.920 1.000 0.826 C 1.977 24 residues pruned to eliminate duplicates Z: 25 71.558 2.432 1.393 0.886 0.917 0.875 C 1.974 25 residues pruned to eliminate duplicates Z: 15 27.429 2.372 1.078 0.516 0.786 0.571 CB 1.863 15 residues pruned to eliminate duplicates Z: 15 38.057 2.413 1.190 0.618 0.929 0.857 C 1.855 15 residues pruned to eliminate duplicates Z: 13 7.726 2.088 0.451 0.209 0.750 0.417 CB 1.384 13 residues pruned to eliminate duplicates Z: 21 37.325 2.125 0.720 0.906 1.000 0.900 CB 1.625 21 residues pruned to eliminate duplicates Z: 24 84.633 2.469 1.567 0.919 1.000 0.783 C 1.961 24 residues pruned to eliminate duplicates Z: 13 13.120 1.946 0.637 0.500 0.833 0.667 CA 1.426 13 residues pruned to eliminate duplicates Z: 19 32.175 2.259 0.959 0.548 0.889 0.667 CA 1.838 19 residues pruned to eliminate duplicates Z: 28 50.258 2.415 1.179 0.568 0.926 0.667 CB 1.857 28 residues pruned to eliminate duplicates Z: 9 21.283 2.484 0.198 0.908 1.000 0.875 CB 1.796 9 residues pruned to eliminate duplicates Z: 12 12.195 1.803 0.524 0.535 0.909 0.727 CB 1.423 12 residues pruned to eliminate duplicates Z: 7 10.001 1.604 0.558 0.820 1.000 0.667 CB 1.238 7 residues pruned to eliminate duplicates Z: 17 39.168 2.550 1.105 0.544 0.875 0.812 CB 1.997 17 residues pruned to eliminate duplicates Z: 43 57.270 2.282 0.861 0.663 0.976 0.690 CB 1.833 43 residues pruned to eliminate duplicates Z: 21 26.972 2.202 1.181 0.423 0.850 0.650 CB 1.601 23 residues pruned to eliminate duplicates Z: 25 75.936 2.418 1.452 0.897 1.000 0.750 C 1.871 25 residues pruned to eliminate duplicates Z: 16 18.808 2.161 0.483 0.499 0.933 0.533 CB 1.625 16 residues pruned to eliminate duplicates Z: 24 75.316 2.424 1.345 0.923 1.000 0.783 C 1.942 24 residues pruned to eliminate duplicates Z: 19 27.359 2.294 0.991 0.480 0.833 0.667 CB 1.730 19 residues pruned to eliminate duplicates Z: 17 37.103 2.466 0.896 0.594 0.875 0.625 CB 2.074 15 residues pruned to eliminate duplicates Z: 6 3.567 1.723 -0.256 0.821 0.800 0.600 N 1.178 6 residues pruned to eliminate duplicates Z: 24 31.387 2.292 0.758 0.531 0.870 0.696 CB 1.811 23 residues pruned to eliminate duplicates Z: 17 41.682 2.348 1.159 0.641 0.938 0.750 C 1.922 16 residues pruned to eliminate duplicates Z: 9 21.170 2.290 0.307 0.894 1.000 0.625 CA 1.794 9 residues pruned to eliminate duplicates Z: 9 32.564 2.461 0.783 0.912 1.000 0.750 CA 1.858 9 residues pruned to eliminate duplicates Z: 24 82.769 2.501 1.544 0.934 0.957 0.826 C 1.978 25 residues pruned to eliminate duplicates Z: 8 20.196 2.252 0.671 0.790 1.000 0.714 CA 1.573 8 residues pruned to eliminate duplicates Z: 10 15.563 1.849 0.705 0.558 1.000 0.778 CA 1.556 10 residues pruned to eliminate duplicates Z: 17 32.846 2.415 0.852 0.544 0.938 0.750 CB 1.876 17 residues pruned to eliminate duplicates Z: 15 25.250 1.929 0.902 0.859 0.929 0.714 CB 1.457 15 residues pruned to eliminate duplicates Z: 11 15.897 2.139 0.010 0.917 1.000 1.000 CB 1.642 11 residues pruned to eliminate duplicates Z: 10 18.497 2.162 0.905 0.560 0.778 0.556 CA 1.816 10 residues pruned to eliminate duplicates Z: 17 29.565 2.408 0.677 0.536 0.875 0.562 C 2.018 17 residues pruned to eliminate duplicates Z: 9 16.218 2.058 0.816 0.793 0.875 0.625 CA 1.356 9 residues pruned to eliminate duplicates Z: 20 27.632 2.315 0.894 0.433 0.895 0.632 CB 1.731 20 residues pruned to eliminate duplicates Z: 25 41.590 2.220 0.693 0.793 0.958 0.750 CB 1.822 25 residues pruned to eliminate duplicates Z: 20 43.441 2.223 0.761 0.899 1.000 0.895 CB 1.819 20 residues pruned to eliminate duplicates Z: 7 4.988 1.737 -0.378 0.841 1.000 1.000 CA 1.404 7 residues pruned to eliminate duplicates Z: 11 8.101 1.917 0.805 0.243 0.800 0.400 CB 1.245 11 residues pruned to eliminate duplicates Z: 42 49.644 2.333 0.734 0.622 0.878 0.585 CB 1.944 42 residues pruned to eliminate duplicates Z: 21 36.973 2.128 0.753 0.890 0.950 0.800 CB 1.679 21 residues pruned to eliminate duplicates Z: 15 18.369 2.083 0.984 0.439 0.857 0.429 CB 1.476 15 residues pruned to eliminate duplicates Z: 19 45.665 2.263 0.845 0.894 1.000 0.778 CB 1.849 19 residues pruned to eliminate duplicates Z: 16 35.229 2.349 1.088 0.513 1.000 0.533 CA 1.832 16 residues pruned to eliminate duplicates Z: 8 7.344 1.764 -0.219 0.907 1.000 1.000 CB 1.432 8 residues pruned to eliminate duplicates Z: 16 29.812 2.350 1.059 0.476 0.933 0.533 CB 1.747 16 residues pruned to eliminate duplicates Z: 7 7.840 2.008 -0.195 0.909 1.000 0.833 CB 1.406 7 residues pruned to eliminate duplicates Z: 8 6.854 1.665 0.598 0.556 0.714 0.571 CB 1.291 8 residues pruned to eliminate duplicates Z: 21 16.084 1.932 0.582 0.390 0.850 0.500 CA 1.555 21 residues pruned to eliminate duplicates Z: 8 7.370 1.686 0.368 0.546 1.000 0.857 CB 1.154 8 residues pruned to eliminate duplicates Z: 6 3.071 1.708 0.846 0.301 0.400 0.400 C 1.360 6 residues pruned to eliminate duplicates Z: 8 9.985 1.814 0.229 0.914 1.000 0.857 CB 1.198 7 residues pruned to eliminate duplicates Z: 10 9.546 1.992 0.938 0.393 0.778 0.444 CB 1.187 10 residues pruned to eliminate duplicates Z: 8 8.909 1.815 0.409 0.681 0.857 0.714 CA 1.301 8 residues pruned to eliminate duplicates Z: 18 30.610 2.328 0.915 0.535 0.824 0.588 CB 1.954 18 residues pruned to eliminate duplicates Z: 19 18.917 2.045 0.886 0.417 0.833 0.556 CB 1.514 19 residues pruned to eliminate duplicates Z: 7 16.885 2.289 1.554 0.609 1.000 0.667 CB 1.064 Z: 21 36.050 2.149 0.652 0.889 0.950 0.850 CB 1.721 21 residues pruned to eliminate duplicates Z: 10 20.175 2.164 0.375 0.896 1.000 0.889 CB 1.619 10 residues pruned to eliminate duplicates Z: 17 38.114 2.240 1.245 0.597 0.938 0.625 C 1.843 17 residues pruned to eliminate duplicates Z: 13 16.285 2.208 0.952 0.418 0.833 0.667 CB 1.425 13 residues pruned to eliminate duplicates Z: 20 41.246 2.139 0.787 0.952 1.000 0.842 CA 1.705 20 residues pruned to eliminate duplicates Z: 7 6.945 2.240 -0.053 0.633 0.833 0.667 CB 1.416 7 residues pruned to eliminate duplicates Z: 22 42.521 2.353 0.783 0.681 0.952 0.714 C 1.965 22 residues pruned to eliminate duplicates Z: 6 5.966 1.687 -0.136 0.849 1.000 0.800 CB 1.357 6 residues pruned to eliminate duplicates Z: 11 17.751 2.081 0.308 0.885 1.000 1.000 CA 1.490 11 residues pruned to eliminate duplicates Z: 7 6.245 1.906 1.642 0.485 0.667 0.500 CB 0.771 7 residues pruned to eliminate duplicates Z: 20 44.018 2.160 0.984 0.893 1.000 0.789 CB 1.693 20 residues pruned to eliminate duplicates Z: 16 49.165 2.543 1.334 0.617 0.933 0.800 CA 2.050 16 residues pruned to eliminate duplicates Z: 25 45.147 2.473 1.072 0.518 0.917 0.792 CB 1.929 25 residues pruned to eliminate duplicates Z: 20 35.387 2.155 0.701 0.887 0.947 0.947 CB 1.685 20 residues pruned to eliminate duplicates Z: 18 25.134 2.259 1.020 0.502 0.882 0.706 CB 1.512 18 residues pruned to eliminate duplicates Z: 30 44.049 2.242 0.708 0.728 0.931 0.793 C 1.868 30 residues pruned to eliminate duplicates Z: 6 9.369 1.992 -0.008 0.741 1.000 0.600 N 1.709 6 residues pruned to eliminate duplicates Z: 9 17.571 2.069 0.665 0.643 0.875 0.500 C 1.803 9 residues pruned to eliminate duplicates Z: 8 20.763 2.322 1.465 0.591 0.857 0.714 CB 1.466 7 residues pruned to eliminate duplicates Z: 8 9.553 1.812 0.058 0.917 1.000 0.714 CB 1.329 8 residues pruned to eliminate duplicates Z: 6 15.733 2.012 0.499 0.864 1.000 0.800 CA 1.709 6 residues pruned to eliminate duplicates Z: 6 7.491 1.801 0.259 0.828 1.000 0.600 CA 1.112 6 residues pruned to eliminate duplicates Z: 7 10.217 1.914 0.154 0.892 1.000 1.000 CB 1.357 7 residues pruned to eliminate duplicates Z: 13 19.146 2.295 1.016 0.426 0.833 0.583 CB 1.548 13 residues pruned to eliminate duplicates Z: 6 13.824 2.264 0.212 0.825 1.000 1.000 C 1.700 6 residues pruned to eliminate duplicates Z: 6 5.002 1.687 0.317 0.687 0.800 0.400 CB 1.059 6 residues pruned to eliminate duplicates Z: 8 6.839 1.724 0.059 0.606 1.000 0.571 CA 1.280 8 residues pruned to eliminate duplicates Z: 53 68.976 2.512 1.085 0.490 0.923 0.654 CB 1.997 53 residues pruned to eliminate duplicates Z: 7 6.878 1.716 -0.048 0.905 1.000 0.833 CB 1.223 7 residues pruned to eliminate duplicates Z: 24 72.306 2.403 1.285 0.912 1.000 0.870 C 1.945 24 residues pruned to eliminate duplicates Z: 24 74.806 2.451 1.242 0.923 1.000 0.783 C 1.996 24 residues pruned to eliminate duplicates Z: 17 29.575 1.976 0.748 0.919 0.938 0.750 CB 1.608 17 residues pruned to eliminate duplicates Z: 23 26.789 2.213 0.775 0.498 0.909 0.727 CB 1.601 23 residues pruned to eliminate duplicates Z: 25 25.341 2.258 0.865 0.416 0.875 0.417 CB 1.533 26 residues pruned to eliminate duplicates Z: 11 18.095 1.889 0.995 0.831 0.900 0.600 CB 1.268 10 residues pruned to eliminate duplicates Z: 20 38.364 2.172 0.673 0.888 1.000 0.842 CB 1.745 20 residues pruned to eliminate duplicates Z: 8 17.107 2.102 1.223 0.581 0.857 0.857 CA 1.493 8 residues pruned to eliminate duplicates Z: 14 21.968 2.232 1.325 0.565 0.692 0.615 CB 1.593 14 residues pruned to eliminate duplicates Z: 17 40.321 2.252 1.283 0.753 0.875 0.750 CA 1.788 17 residues pruned to eliminate duplicates Z: 28 44.525 2.405 1.092 0.481 0.926 0.741 CB 1.875 28 residues pruned to eliminate duplicates Z: 6 5.085 1.754 -0.165 0.670 1.000 1.000 O 1.328 Z: 21 28.912 2.184 0.771 0.483 0.950 0.600 C 1.789 21 residues pruned to eliminate duplicates Z: 41 48.826 2.168 0.967 0.699 0.900 0.800 CB 1.677 41 residues pruned to eliminate duplicates Z: 7 6.818 1.515 0.443 0.646 1.000 0.500 CA 1.112 7 residues pruned to eliminate duplicates Z: 6 10.271 1.844 0.500 0.758 1.000 0.600 CA 1.320 6 residues pruned to eliminate duplicates Z: 18 42.265 2.361 1.128 0.552 1.000 0.824 CA 1.940 18 residues pruned to eliminate duplicates Z: 17 47.584 2.562 1.264 0.595 0.938 0.875 CB 1.998 17 residues pruned to eliminate duplicates Z: 7 6.261 1.779 0.815 0.369 0.667 0.667 C 1.366 7 residues pruned to eliminate duplicates Z: 18 16.213 1.902 0.433 0.533 0.941 0.765 CB 1.484 18 residues pruned to eliminate duplicates Z: 20 29.433 2.210 0.914 0.501 1.000 0.789 CB 1.595 20 residues pruned to eliminate duplicates Z: 7 14.473 2.210 0.705 0.680 0.833 0.500 CA 1.595 7 residues pruned to eliminate duplicates Z: 11 24.252 2.076 0.670 0.883 1.000 0.500 CA 1.600 11 residues pruned to eliminate duplicates Z: 29 43.155 2.408 1.100 0.475 0.857 0.643 CA 1.930 29 residues pruned to eliminate duplicates Z: 10 3.015 1.342 0.407 0.262 0.778 0.333 CB 0.898 9 residues pruned to eliminate duplicates Z: 18 28.375 2.249 0.879 0.521 0.882 0.706 CB 1.808 18 residues pruned to eliminate duplicates Z: 19 46.585 2.217 0.928 0.949 1.000 0.889 CB 1.773 19 residues pruned to eliminate duplicates Z: 9 20.884 2.489 0.225 0.887 1.000 0.750 CB 1.747 9 residues pruned to eliminate duplicates Z: 35 57.796 2.573 1.105 0.458 0.941 0.676 CB 2.030 35 residues pruned to eliminate duplicates Z: 13 26.723 2.409 1.007 0.440 0.917 0.583 CA 1.852 13 residues pruned to eliminate duplicates Z: 9 19.099 2.477 0.228 0.733 0.875 0.875 CA 2.058 9 residues pruned to eliminate duplicates Z: 17 15.879 2.132 0.389 0.372 0.875 0.375 C 1.756 17 residues pruned to eliminate duplicates Z: 8 8.469 2.047 0.144 0.663 0.857 0.714 CB 1.371 8 residues pruned to eliminate duplicates Z: 8 4.063 1.677 0.192 0.277 0.857 0.143 CB 1.153 9 residues pruned to eliminate duplicates Z: 11 31.134 2.341 1.036 0.732 0.900 0.900 C 1.863 11 residues pruned to eliminate duplicates Z: 15 36.961 2.136 0.920 0.887 1.000 0.929 CB 1.736 15 residues pruned to eliminate duplicates Z: 11 8.692 1.627 0.748 0.434 0.800 0.500 CB 1.293 11 residues pruned to eliminate duplicates Z: 21 36.284 2.350 0.858 0.573 0.900 0.750 CB 1.924 21 residues pruned to eliminate duplicates Z: 14 16.696 2.026 0.467 0.604 1.000 0.462 CB 1.411 14 residues pruned to eliminate duplicates Z: 33 42.855 2.443 1.044 0.404 0.906 0.656 CB 1.853 33 residues pruned to eliminate duplicates Z: 37 48.759 2.281 0.926 0.631 0.944 0.639 CB 1.733 37 residues pruned to eliminate duplicates Z: 13 37.672 2.480 1.381 0.489 0.917 0.750 C 2.031 13 residues pruned to eliminate duplicates Z: 7 9.110 1.954 -0.009 0.899 1.000 1.000 CB 1.373 7 residues pruned to eliminate duplicates Z: 6 6.674 1.840 0.049 0.748 1.000 0.600 CB 1.239 6 residues pruned to eliminate duplicates Z: 13 10.269 1.961 0.589 0.370 0.750 0.333 CB 1.458 13 residues pruned to eliminate duplicates Z: 6 3.063 1.427 0.180 0.515 0.800 0.600 N 1.002 6 residues pruned to eliminate duplicates Z: 6 4.106 1.407 0.773 0.296 0.800 0.600 C 1.157 6 residues pruned to eliminate duplicates Z: 19 16.680 1.960 0.462 0.519 0.889 0.444 CB 1.515 19 residues pruned to eliminate duplicates Z: 48 64.390 2.538 1.076 0.468 0.957 0.574 CB 1.923 48 residues pruned to eliminate duplicates Z: 13 23.113 2.255 1.017 0.558 0.917 0.583 CB 1.513 13 residues pruned to eliminate duplicates 7 1.768 1.401 -0.096 0.310 0.833 0.667 N 0.845 ? Z: 18 50.886 2.247 1.012 0.958 1.000 0.941 C 1.872 18 residues pruned to eliminate duplicates Z: 7 5.664 1.627 0.642 0.548 0.833 0.667 CA 0.991 7 residues pruned to eliminate duplicates Z: 7 22.909 2.722 1.233 0.199 1.000 0.667 CA 2.202 7 residues pruned to eliminate duplicates Z: 6 7.504 1.659 0.336 0.752 1.000 0.800 CA 1.210 6 residues pruned to eliminate duplicates Z: 6 6.711 1.477 1.034 0.625 0.800 0.800 C 1.110 6 residues pruned to eliminate duplicates Z: 29 37.138 2.098 0.866 0.713 0.893 0.857 CB 1.656 29 residues pruned to eliminate duplicates Z: 7 10.940 1.814 0.799 0.603 1.000 0.667 C 1.241 7 residues pruned to eliminate duplicates Z: 24 66.312 2.421 1.044 0.912 1.000 0.870 CB 1.979 24 residues pruned to eliminate duplicates Z: 9 32.698 2.429 0.863 0.912 1.000 0.750 CA 1.810 9 residues pruned to eliminate duplicates Z: 23 81.480 2.493 1.553 0.905 0.955 0.909 CA 2.035 23 residues pruned to eliminate duplicates Z: 24 65.459 2.385 1.206 0.910 0.957 0.870 C 1.923 24 residues pruned to eliminate duplicates Z: 6 5.778 1.613 0.115 0.798 1.000 1.000 CB 1.107 6 residues pruned to eliminate duplicates Z: 63 70.386 2.528 0.966 0.489 0.952 0.565 CB 1.911 63 residues pruned to eliminate duplicates Z: 7 4.677 1.483 0.412 0.600 1.000 0.667 C 0.829 7 residues pruned to eliminate duplicates Z: 25 39.865 2.412 0.908 0.521 0.958 0.583 CB 1.808 25 residues pruned to eliminate duplicates Z: 9 11.092 1.721 0.381 0.645 1.000 0.750 CA 1.440 9 residues pruned to eliminate duplicates Z: 18 30.186 2.294 0.830 0.505 0.941 0.529 CB 1.844 18 residues pruned to eliminate duplicates Z: 12 13.956 2.237 0.811 0.173 0.909 0.545 CB 1.698 12 residues pruned to eliminate duplicates Z: 18 60.677 2.503 1.423 0.787 0.941 0.765 C 2.003 18 residues pruned to eliminate duplicates Z: 8 3.194 1.901 -0.038 0.320 0.571 0.429 CA 1.409 8 residues pruned to eliminate duplicates Z: 6 2.732 1.696 -0.184 0.513 0.800 0.600 CB 1.090 6 residues pruned to eliminate duplicates Z: 9 3.316 1.437 0.095 0.400 0.875 0.750 CB 0.946 Z: 13 24.491 2.461 0.460 0.468 1.000 0.667 CB 2.033 13 residues pruned to eliminate duplicates Z: 11 28.980 2.211 1.089 0.645 0.900 0.700 C 1.927 11 residues pruned to eliminate duplicates Z: 22 34.007 2.329 0.798 0.523 0.905 0.429 C 1.915 22 residues pruned to eliminate duplicates Z: 24 87.863 2.493 1.572 0.941 1.000 0.783 C 1.983 25 residues pruned to eliminate duplicates Z: 15 10.754 1.712 0.630 0.353 0.857 0.500 CA 1.408 15 residues pruned to eliminate duplicates Z: 7 22.641 2.233 1.045 0.649 1.000 0.833 CB 1.762 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 44.493 2.467 0.989 0.633 0.941 0.647 C 2.062 18 residues pruned to eliminate duplicates Z: 22 44.003 2.407 0.963 0.682 0.905 0.667 CB 1.899 22 residues pruned to eliminate duplicates Z: 25 41.073 2.396 0.962 0.558 0.875 0.625 CB 1.926 25 residues pruned to eliminate duplicates Z: 20 36.783 2.281 0.863 0.544 1.000 0.579 C 1.902 20 residues pruned to eliminate duplicates Z: 18 41.175 2.406 0.899 0.650 0.941 0.647 CA 2.019 18 residues pruned to eliminate duplicates Z: 16 28.858 2.287 0.882 0.473 0.933 0.467 CA 1.907 16 residues pruned to eliminate duplicates Z: 19 39.904 2.451 0.822 0.605 0.944 0.667 CB 2.018 19 residues pruned to eliminate duplicates Z: 27 28.398 2.308 0.837 0.412 0.885 0.538 CB 1.627 27 residues pruned to eliminate duplicates Z: 17 30.482 2.407 0.755 0.562 0.875 0.438 C 1.941 17 residues pruned to eliminate duplicates Z: 17 24.323 2.210 0.668 0.487 0.875 0.562 CB 1.911 17 residues pruned to eliminate duplicates Z: 18 35.243 2.419 0.830 0.538 0.941 0.647 C 1.975 18 residues pruned to eliminate duplicates Z: 19 23.964 2.268 0.619 0.508 0.833 0.722 C 1.831 19 residues pruned to eliminate duplicates Z: 18 27.467 2.319 0.614 0.550 0.882 0.765 C 1.921 18 residues pruned to eliminate duplicates Z: 20 37.550 2.376 0.735 0.634 0.895 0.789 CB 2.060 20 residues pruned to eliminate duplicates Z: 25 35.423 2.319 0.838 0.545 0.833 0.625 CB 1.947 25 residues pruned to eliminate duplicates Z: 7 12.700 1.908 0.714 0.609 1.000 0.333 O 1.430 7 residues pruned to eliminate duplicates Z: 25 38.647 2.295 0.966 0.569 0.875 0.708 CB 1.869 25 residues pruned to eliminate duplicates Z: 30 39.657 2.377 0.848 0.508 0.862 0.655 CB 1.930 30 residues pruned to eliminate duplicates Z: 6 4.986 1.564 1.024 0.325 0.800 0.400 CA 1.068 Z: 8 11.685 1.846 1.040 0.530 1.000 0.714 CA 1.139 Z: 6 6.959 1.840 0.806 0.217 1.000 0.600 C 1.307 6 residues pruned to eliminate duplicates Z: 18 42.911 2.605 1.292 0.472 0.882 0.706 CB 2.032 18 residues pruned to eliminate duplicates Z: 39 63.755 2.539 1.077 0.500 0.947 0.684 CB 2.070 39 residues pruned to eliminate duplicates Z: 25 51.255 2.563 1.162 0.521 0.917 0.708 CB 2.017 25 residues pruned to eliminate duplicates Z: 19 37.445 2.379 1.393 0.467 0.833 0.722 CB 1.925 19 residues pruned to eliminate duplicates Z: 26 47.680 2.478 1.250 0.507 0.880 0.640 CB 1.931 26 residues pruned to eliminate duplicates Z: 24 57.962 2.603 1.354 0.549 0.913 0.696 CB 2.059 24 residues pruned to eliminate duplicates Z: 14 31.439 2.358 1.231 0.548 0.923 0.692 CB 1.714 14 residues pruned to eliminate duplicates Z: 14 28.210 2.294 0.978 0.603 1.000 0.615 CB 1.564 14 residues pruned to eliminate duplicates Z: 24 57.710 2.582 1.327 0.555 0.957 0.739 CB 1.984 24 residues pruned to eliminate duplicates Z: 55 69.281 2.586 0.999 0.497 0.944 0.611 CB 1.936 55 residues pruned to eliminate duplicates Z: 24 52.992 2.530 1.197 0.532 0.957 0.696 CB 2.014 32 residues pruned to eliminate duplicates Z: 27 43.857 2.413 1.119 0.480 0.962 0.692 CB 1.786 27 residues pruned to eliminate duplicates Z: 25 48.507 2.565 1.108 0.468 0.917 0.625 CB 2.064 25 residues pruned to eliminate duplicates Z: 19 32.644 2.494 0.732 0.439 0.944 0.556 CA 2.009 19 residues pruned to eliminate duplicates Z: 46 52.644 2.421 0.780 0.502 0.956 0.711 CB 1.902 46 residues pruned to eliminate duplicates Z: 44 45.432 2.368 0.834 0.420 0.907 0.395 CB 1.911 44 residues pruned to eliminate duplicates Z: 40 61.423 2.551 1.058 0.480 0.949 0.641 CB 2.015 40 residues pruned to eliminate duplicates Z: 46 53.097 2.484 0.983 0.443 0.889 0.422 CB 1.918 46 residues pruned to eliminate duplicates Z: 62 75.883 2.573 1.066 0.493 0.951 0.557 CB 1.935 68 residues pruned to eliminate duplicates Z: 11 26.484 2.417 0.516 0.717 1.000 0.500 CB 1.878 11 residues pruned to eliminate duplicates Z: 37 64.312 2.620 1.021 0.512 0.944 0.667 CB 2.118 37 residues pruned to eliminate duplicates Z: 62 76.938 2.572 1.063 0.499 0.951 0.525 CB 1.954 62 residues pruned to eliminate duplicates Z: 8 28.482 2.487 0.644 0.916 1.000 0.714 CB 1.860 8 residues pruned to eliminate duplicates Z: 50 53.816 2.486 0.924 0.468 0.898 0.490 CB 1.850 50 residues pruned to eliminate duplicates Z: 21 29.871 2.362 0.892 0.410 0.900 0.450 CB 1.824 21 residues pruned to eliminate duplicates Z: 23 37.931 2.395 0.996 0.460 0.909 0.545 CA 1.937 23 residues pruned to eliminate duplicates Z: 64 72.825 2.532 1.048 0.487 0.921 0.571 CB 1.946 64 residues pruned to eliminate duplicates Z: 41 51.534 2.535 0.999 0.446 0.875 0.450 CB 1.943 41 residues pruned to eliminate duplicates Z: 49 54.029 2.444 0.912 0.445 0.917 0.479 CB 1.926 49 residues pruned to eliminate duplicates Z: 62 67.148 2.548 0.948 0.482 0.902 0.557 CB 1.958 62 residues pruned to eliminate duplicates Z: 47 51.557 2.453 0.872 0.426 0.935 0.457 CB 1.913 47 residues pruned to eliminate duplicates Z: 27 33.325 2.317 1.017 0.453 0.885 0.462 CB 1.658 27 residues pruned to eliminate duplicates Z: 63 68.540 2.543 1.065 0.425 0.919 0.500 CB 1.949 63 residues pruned to eliminate duplicates Z: 63 73.392 2.555 1.140 0.488 0.887 0.500 CB 1.946 63 residues pruned to eliminate duplicates Z: 62 75.410 2.569 1.061 0.486 0.934 0.557 CB 1.980 62 residues pruned to eliminate duplicates Z: 25 39.939 2.457 1.090 0.470 0.917 0.292 CB 1.784 25 residues pruned to eliminate duplicates Z: 63 66.791 2.483 1.010 0.461 0.935 0.548 CB 1.891 63 residues pruned to eliminate duplicates Z: 26 37.155 2.388 1.059 0.449 0.920 0.360 CB 1.731 26 residues pruned to eliminate duplicates Z: 25 36.322 2.491 0.968 0.471 0.875 0.417 CB 1.780 25 residues pruned to eliminate duplicates Z: 52 71.346 2.541 1.136 0.514 0.941 0.549 CB 1.929 52 residues pruned to eliminate duplicates Z: 53 70.799 2.556 1.041 0.504 0.962 0.635 CB 1.950 53 residues pruned to eliminate duplicates Z: 57 58.401 2.417 0.993 0.477 0.929 0.607 CB 1.785 67 residues pruned to eliminate duplicates Z: 7 11.417 2.071 0.830 0.501 1.000 0.667 CB 1.229 7 residues pruned to eliminate duplicates Z: 24 41.589 2.443 1.041 0.519 0.913 0.696 CB 1.869 24 residues pruned to eliminate duplicates Z: 27 34.864 2.383 0.897 0.480 0.846 0.692 CB 1.823 27 residues pruned to eliminate duplicates Z: 17 35.747 2.504 0.942 0.506 0.938 0.688 CB 1.948 17 residues pruned to eliminate duplicates Z: 24 42.892 2.529 0.962 0.531 0.913 0.652 CB 1.915 24 residues pruned to eliminate duplicates Z: 19 36.321 2.259 1.193 0.520 1.000 0.722 CB 1.694 19 residues pruned to eliminate duplicates Z: 19 34.062 2.473 1.164 0.422 0.889 0.611 CB 1.832 19 residues pruned to eliminate duplicates Z: 18 32.615 2.413 0.983 0.497 0.882 0.706 CB 1.879 18 residues pruned to eliminate duplicates Z: 20 24.266 2.274 0.919 0.371 0.842 0.579 CB 1.739 20 residues pruned to eliminate duplicates Z: 19 32.942 2.415 1.099 0.444 0.889 0.667 CB 1.826 19 residues pruned to eliminate duplicates Z: 44 52.136 2.244 0.929 0.590 0.930 0.651 CB 1.811 44 residues pruned to eliminate duplicates Z: 18 34.811 2.469 1.041 0.494 0.882 0.706 CA 1.910 18 residues pruned to eliminate duplicates Z: 28 38.055 2.356 0.878 0.515 0.926 0.630 CB 1.760 28 residues pruned to eliminate duplicates Z: 15 16.280 2.166 0.640 0.452 0.857 0.500 CB 1.501 15 residues pruned to eliminate duplicates Z: 26 40.769 2.417 1.141 0.525 0.880 0.720 CB 1.747 26 residues pruned to eliminate duplicates Z: 28 32.314 2.338 0.903 0.382 0.963 0.593 CB 1.646 28 residues pruned to eliminate duplicates Z: 18 30.608 2.138 1.255 0.505 0.941 0.824 CB 1.629 18 residues pruned to eliminate duplicates Z: 25 45.145 2.486 1.060 0.538 0.917 0.750 CB 1.891 25 residues pruned to eliminate duplicates Z: 23 45.397 2.507 1.175 0.552 0.955 0.727 CB 1.766 23 residues pruned to eliminate duplicates Z: 15 16.496 2.107 0.511 0.441 0.929 0.429 CB 1.585 15 residues pruned to eliminate duplicates Z: 17 21.490 2.213 0.712 0.381 0.938 0.562 CB 1.716 17 residues pruned to eliminate duplicates Z: 40 46.743 2.323 1.005 0.461 0.974 0.641 CB 1.717 40 residues pruned to eliminate duplicates Z: 6 5.449 1.498 0.746 0.445 1.000 0.400 CA 0.986 6 residues pruned to eliminate duplicates Z: 17 22.003 2.044 0.629 0.504 1.000 0.562 CB 1.645 17 residues pruned to eliminate duplicates Z: 27 23.309 2.095 0.581 0.401 0.962 0.462 CB 1.593 27 residues pruned to eliminate duplicates Z: 40 44.819 2.303 0.996 0.465 0.949 0.692 CB 1.705 40 residues pruned to eliminate duplicates Z: 10 7.198 1.746 -0.026 0.709 1.000 0.778 CB 1.167 10 residues pruned to eliminate duplicates Z: 16 22.362 2.213 0.597 0.415 1.000 0.533 CA 1.785 16 residues pruned to eliminate duplicates Z: 38 45.017 2.314 0.983 0.484 0.946 0.541 CB 1.732 38 residues pruned to eliminate duplicates Z: 38 45.810 2.348 0.922 0.500 0.946 0.622 CB 1.764 38 residues pruned to eliminate duplicates Z: 37 24.866 2.084 0.577 0.399 0.944 0.389 CB 1.486 40 residues pruned to eliminate duplicates Z: 6 6.367 1.682 0.339 0.491 1.000 0.400 C 1.275 6 residues pruned to eliminate duplicates Z: 54 46.492 2.282 0.871 0.455 0.925 0.509 CB 1.694 54 residues pruned to eliminate duplicates Z: 46 33.736 2.168 0.678 0.405 0.978 0.489 CB 1.563 47 residues pruned to eliminate duplicates Z: 6 9.323 2.043 0.423 0.587 1.000 0.600 CA 1.319 6 residues pruned to eliminate duplicates Z: 17 13.950 1.977 0.429 0.486 0.875 0.625 CB 1.430 17 residues pruned to eliminate duplicates Z: 35 25.447 2.079 0.621 0.411 0.912 0.471 CB 1.559 35 residues pruned to eliminate duplicates Z: 17 18.159 2.098 0.447 0.531 0.938 0.500 CB 1.546 17 residues pruned to eliminate duplicates Z: 19 18.545 1.975 0.599 0.518 0.889 0.611 CB 1.530 18 residues pruned to eliminate duplicates Z: 7 13.019 2.090 0.587 0.440 1.000 0.500 C 1.704 7 residues pruned to eliminate duplicates Z: 18 19.578 2.035 0.564 0.504 0.941 0.529 CB 1.579 18 residues pruned to eliminate duplicates Z: 33 21.651 2.099 0.464 0.412 0.875 0.469 CB 1.560 33 residues pruned to eliminate duplicates Z: 18 16.149 2.020 0.496 0.508 0.824 0.529 CB 1.561 18 residues pruned to eliminate duplicates Z: 19 14.473 1.917 0.469 0.457 0.889 0.667 CB 1.425 19 residues pruned to eliminate duplicates Z: 47 36.298 2.211 0.712 0.425 0.935 0.522 CB 1.635 47 residues pruned to eliminate duplicates Z: 19 17.187 1.977 0.488 0.512 0.944 0.611 CB 1.440 19 residues pruned to eliminate duplicates Z: 17 17.680 2.056 0.434 0.543 1.000 0.500 CB 1.438 17 residues pruned to eliminate duplicates Z: 20 16.726 1.921 0.426 0.540 0.947 0.579 CB 1.421 20 residues pruned to eliminate duplicates Z: 19 19.020 1.958 0.523 0.534 1.000 0.667 CB 1.454 19 residues pruned to eliminate duplicates Z: 19 47.829 2.297 0.853 0.920 1.000 1.000 CB 1.865 19 residues pruned to eliminate duplicates Z: 30 46.798 2.286 0.834 0.735 0.931 0.793 C 1.803 30 residues pruned to eliminate duplicates Z: 31 44.101 2.284 0.754 0.699 0.900 0.800 C 1.863 31 residues pruned to eliminate duplicates Z: 31 46.471 2.219 0.728 0.708 0.967 0.733 CB 1.895 31 residues pruned to eliminate duplicates Z: 27 34.267 2.054 0.823 0.678 0.923 0.769 CA 1.651 27 residues pruned to eliminate duplicates Z: 46 57.790 2.297 0.879 0.638 0.933 0.644 C 1.879 46 residues pruned to eliminate duplicates Z: 29 51.194 2.215 0.985 0.761 0.929 0.821 CA 1.878 29 residues pruned to eliminate duplicates Z: 31 48.907 2.260 0.825 0.680 1.000 0.667 C 1.834 31 residues pruned to eliminate duplicates Z: 31 43.073 2.251 0.763 0.745 0.900 0.867 C 1.769 31 residues pruned to eliminate duplicates Z: 29 51.278 2.317 0.872 0.757 0.929 0.857 C 1.914 29 residues pruned to eliminate duplicates Z: 30 48.562 2.282 0.860 0.713 0.966 0.690 C 1.815 30 residues pruned to eliminate duplicates Z: 44 51.131 2.266 0.712 0.610 0.953 0.721 CB 1.899 44 residues pruned to eliminate duplicates Z: 43 56.084 2.334 0.864 0.607 0.952 0.714 C 1.887 43 residues pruned to eliminate duplicates Z: 30 46.954 2.295 0.845 0.719 0.931 0.724 C 1.813 30 residues pruned to eliminate duplicates Z: 43 80.164 2.331 1.161 0.829 0.976 0.833 CB 1.893 67 residues pruned to eliminate duplicates Z: 17 39.825 2.207 0.917 0.886 0.938 0.875 CA 1.812 17 residues pruned to eliminate duplicates Z: 42 80.935 2.364 1.096 0.848 0.976 0.854 C 1.940 42 residues pruned to eliminate duplicates Z: 42 81.421 2.359 1.201 0.851 0.951 0.780 C 1.905 42 residues pruned to eliminate duplicates Z: 43 78.184 2.298 1.210 0.835 0.952 0.857 CA 1.869 43 residues pruned to eliminate duplicates Z: 25 74.527 2.472 1.399 0.856 0.958 0.833 C 1.973 25 residues pruned to eliminate duplicates Z: 25 70.343 2.470 1.258 0.848 0.958 0.833 C 1.992 25 residues pruned to eliminate duplicates Z: 24 82.092 2.504 1.462 0.897 1.000 0.826 C 1.987 24 residues pruned to eliminate duplicates Z: 24 81.808 2.507 1.467 0.894 1.000 0.739 C 1.980 24 residues pruned to eliminate duplicates Z: 26 66.103 2.313 1.399 0.826 1.000 0.800 C 1.797 26 residues pruned to eliminate duplicates Z: 26 66.417 2.333 1.430 0.847 0.960 0.760 C 1.813 26 residues pruned to eliminate duplicates Z: 26 66.211 2.368 1.451 0.829 0.920 0.760 C 1.866 26 residues pruned to eliminate duplicates Z: 26 71.780 2.402 1.485 0.835 0.960 0.720 C 1.877 26 residues pruned to eliminate duplicates Z: 26 65.949 2.377 1.357 0.842 0.920 0.720 C 1.906 26 residues pruned to eliminate duplicates Z: 25 73.647 2.438 1.347 0.857 1.000 0.833 C 1.937 25 residues pruned to eliminate duplicates Z: 27 66.705 2.354 1.432 0.779 0.962 0.692 C 1.858 27 residues pruned to eliminate duplicates Z: 26 68.012 2.387 1.381 0.794 1.000 0.760 C 1.849 26 residues pruned to eliminate duplicates Z: 25 74.519 2.398 1.534 0.872 0.958 0.792 C 1.904 25 residues pruned to eliminate duplicates Z: 27 68.350 2.370 1.492 0.810 0.962 0.846 C 1.802 27 residues pruned to eliminate duplicates Z: 26 74.686 2.383 1.550 0.797 1.000 0.760 C 1.894 26 residues pruned to eliminate duplicates Z: 25 76.693 2.448 1.429 0.855 1.000 0.792 C 1.943 25 residues pruned to eliminate duplicates Z: 24 78.326 2.480 1.559 0.872 0.957 0.826 C 1.960 24 residues pruned to eliminate duplicates Z: 24 78.130 2.503 1.481 0.892 0.957 0.696 C 1.970 24 residues pruned to eliminate duplicates Z: 25 70.836 2.449 1.475 0.835 0.958 0.750 C 1.865 25 residues pruned to eliminate duplicates Z: 30 47.416 2.294 0.692 0.724 1.000 0.759 C 1.853 30 residues pruned to eliminate duplicates Z: 31 49.299 2.260 0.808 0.733 0.967 0.733 C 1.848 31 residues pruned to eliminate duplicates Z: 29 49.214 2.261 0.935 0.757 0.929 0.821 CB 1.821 29 residues pruned to eliminate duplicates Z: 31 45.721 2.241 0.784 0.702 0.933 0.767 C 1.861 31 residues pruned to eliminate duplicates Z: 18 36.241 2.357 0.878 0.511 1.000 0.647 CA 1.965 Z: 6 10.456 1.889 1.066 0.413 1.000 0.800 CA 1.313 6 residues pruned to eliminate duplicates Z: 7 12.997 1.885 1.138 0.494 1.000 0.667 CA 1.324 7 residues pruned to eliminate duplicates Z: 42 61.963 2.349 0.910 0.687 0.927 0.756 CB 1.959 60 residues pruned to eliminate duplicates Z: 36 63.525 2.361 1.003 0.714 0.971 0.800 C 1.927 36 residues pruned to eliminate duplicates Z: 43 61.253 2.347 0.915 0.688 0.929 0.786 CB 1.906 51 residues pruned to eliminate duplicates Z: 42 63.634 2.354 0.932 0.643 0.976 0.585 C 1.960 42 residues pruned to eliminate duplicates Z: 17 23.304 2.260 1.104 0.443 0.750 0.500 CB 1.733 Z: 6 10.028 1.848 0.512 0.580 1.000 0.600 CB 1.485 Z: 8 8.973 1.959 0.663 0.362 0.857 0.429 CA 1.410 14 residues pruned to eliminate duplicates Z: 17 33.608 2.366 1.074 0.508 0.875 0.688 CA 1.942 17 residues pruned to eliminate duplicates Z: 6 6.002 1.590 0.724 0.429 1.000 0.800 CB 1.053 5 residues pruned to eliminate duplicates Z: 10 19.446 2.034 0.875 0.773 0.889 0.444 CA 1.502 Z: 10 21.530 1.999 0.835 0.672 1.000 0.667 CA 1.669 9 residues pruned to eliminate duplicates Z: 8 23.136 2.342 0.797 0.673 1.000 0.143 CA 1.771 9 residues pruned to eliminate duplicates Z: 8 25.472 2.361 0.897 0.731 1.000 0.429 CA 1.746 8 residues pruned to eliminate duplicates Z: 46 60.047 2.486 1.034 0.462 0.933 0.489 CB 1.973 56 residues pruned to eliminate duplicates Z: 62 74.847 2.574 1.082 0.472 0.951 0.623 CB 1.936 62 residues pruned to eliminate duplicates Z: 62 75.639 2.529 1.048 0.489 0.967 0.607 CB 1.954 62 residues pruned to eliminate duplicates 187 residues left after pruning, divided into chains as follows: A: 128 B: 41 C: 18 CC for partial structure against native data = 35.42 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.415, Connect. = 0.755 for dens.mod. cycle 1 = 0.300, Contrast = 0.469, Connect. = 0.780 for dens.mod. cycle 2 = 0.300, Contrast = 0.543, Connect. = 0.810 for dens.mod. cycle 3 = 0.300, Contrast = 0.546, Connect. = 0.814 for dens.mod. cycle 4 = 0.300, Contrast = 0.553, Connect. = 0.818 for dens.mod. cycle 5 = 0.300, Contrast = 0.558, Connect. = 0.820 for dens.mod. cycle 6 = 0.300, Contrast = 0.563, Connect. = 0.823 for dens.mod. cycle 7 = 0.300, Contrast = 0.567, Connect. = 0.826 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.827 for dens.mod. cycle 9 = 0.300, Contrast = 0.573, Connect. = 0.828 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1809 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 307 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 65.722 2.349 1.029 0.901 1.000 0.885 CB 1.929 B: 24 71.655 2.480 1.125 0.923 1.000 0.870 C 1.993 27 residues pruned to eliminate duplicates C: 58 65.728 2.500 0.977 0.480 0.947 0.579 CB 1.897 D: 24 70.363 2.455 1.140 0.926 1.000 0.826 C 1.959 24 residues pruned to eliminate duplicates E: 25 67.216 2.419 1.266 0.907 0.958 0.875 C 1.857 25 residues pruned to eliminate duplicates F: 24 68.719 2.468 1.047 0.913 1.000 0.870 C 2.007 24 residues pruned to eliminate duplicates G: 24 74.140 2.471 1.290 0.921 1.000 0.870 C 1.922 24 residues pruned to eliminate duplicates H: 24 77.230 2.489 1.395 0.926 0.957 0.870 C 1.981 24 residues pruned to eliminate duplicates I: 27 33.023 2.315 1.048 0.450 0.885 0.423 CB 1.626 20 residues pruned to eliminate duplicates J: 25 71.761 2.429 1.121 0.913 1.000 0.917 CB 2.012 25 residues pruned to eliminate duplicates K: 27 49.748 2.421 1.304 0.481 0.962 0.615 CB 1.853 27 residues pruned to eliminate duplicates L: 24 51.343 2.591 1.164 0.507 0.913 0.652 CB 2.077 26 residues pruned to eliminate duplicates M: 25 69.297 2.421 1.175 0.909 1.000 0.792 C 1.906 25 residues pruned to eliminate duplicates N: 27 29.104 2.329 0.808 0.440 0.846 0.385 CB 1.703 27 residues pruned to eliminate duplicates O: 7 9.895 1.976 0.134 0.758 1.000 1.000 CB 1.434 P: 10 27.180 2.361 0.626 0.871 1.000 0.778 CB 1.721 10 residues pruned to eliminate duplicates Q: 18 44.154 2.588 1.306 0.496 0.882 0.706 CB 2.042 18 residues pruned to eliminate duplicates R: 24 68.551 2.487 1.190 0.896 0.957 0.783 C 1.966 24 residues pruned to eliminate duplicates S: 10 24.000 2.348 0.409 0.876 1.000 0.778 CB 1.757 10 residues pruned to eliminate duplicates T: 7 25.637 2.589 0.473 0.891 1.000 0.667 CB 1.974 7 residues pruned to eliminate duplicates U: 24 76.249 2.486 1.372 0.928 0.957 0.913 C 1.974 24 residues pruned to eliminate duplicates V: 21 48.854 2.156 1.035 0.892 1.000 0.850 CA 1.789 W: 25 30.078 2.314 0.891 0.446 0.875 0.458 CB 1.695 25 residues pruned to eliminate duplicates X: 24 68.249 2.457 1.219 0.917 0.957 0.826 C 1.926 24 residues pruned to eliminate duplicates Y: 20 51.767 2.234 1.051 0.915 1.000 0.842 CA 1.832 21 residues pruned to eliminate duplicates Z: 25 75.055 2.417 1.260 0.914 1.000 0.917 C 1.983 25 residues pruned to eliminate duplicates Z: 21 44.570 2.169 0.861 0.903 1.000 0.800 CB 1.759 21 residues pruned to eliminate duplicates Z: 18 29.730 2.452 0.767 0.487 0.941 0.706 CB 1.792 Z: 25 67.187 2.428 1.029 0.884 1.000 0.875 CB 2.011 25 residues pruned to eliminate duplicates Z: 13 20.519 2.303 0.684 0.465 0.833 0.750 C 1.899 Z: 20 41.108 2.242 0.614 0.927 1.000 0.947 CB 1.825 20 residues pruned to eliminate duplicates Z: 40 56.327 2.498 0.904 0.475 0.949 0.641 CB 2.051 40 residues pruned to eliminate duplicates Z: 17 35.369 2.450 0.902 0.541 0.875 0.625 CB 2.082 13 residues pruned to eliminate duplicates Z: 9 15.927 1.933 0.730 0.635 1.000 0.625 CB 1.483 Z: 25 77.740 2.440 1.344 0.935 1.000 0.833 C 1.934 25 residues pruned to eliminate duplicates Z: 12 25.782 2.063 0.689 0.868 1.000 0.727 CA 1.630 12 residues pruned to eliminate duplicates Z: 21 37.764 2.097 0.681 0.853 1.000 0.800 CA 1.771 21 residues pruned to eliminate duplicates Z: 20 43.827 2.235 0.747 0.893 1.000 0.737 CA 1.849 20 residues pruned to eliminate duplicates Z: 26 32.465 2.379 0.964 0.400 0.920 0.600 CB 1.678 18 residues pruned to eliminate duplicates Z: 10 25.147 2.369 0.362 0.895 1.000 0.778 CA 1.863 10 residues pruned to eliminate duplicates Z: 24 42.359 2.424 1.040 0.566 0.957 0.783 CB 1.752 24 residues pruned to eliminate duplicates Z: 7 11.052 1.778 1.289 0.487 0.833 0.833 CB 1.348 7 residues pruned to eliminate duplicates Z: 19 19.147 1.994 0.566 0.529 0.944 0.556 CB 1.487 Z: 20 38.370 2.182 0.647 0.906 1.000 0.895 CB 1.743 20 residues pruned to eliminate duplicates Z: 7 8.770 2.000 0.337 0.656 0.833 0.500 CB 1.390 7 residues pruned to eliminate duplicates Z: 21 37.781 2.145 0.726 0.882 0.950 0.850 CB 1.738 21 residues pruned to eliminate duplicates Z: 54 40.315 2.259 0.745 0.421 0.906 0.491 CB 1.685 45 residues pruned to eliminate duplicates Z: 17 32.497 2.530 0.888 0.454 0.938 0.625 CB 1.902 17 residues pruned to eliminate duplicates Z: 42 59.899 2.281 0.894 0.701 0.976 0.780 CB 1.849 37 residues pruned to eliminate duplicates Z: 15 21.405 2.114 0.807 0.500 0.857 0.500 CB 1.748 3 residues pruned to eliminate duplicates Z: 16 33.391 2.355 1.058 0.469 0.933 0.667 CB 1.968 16 residues pruned to eliminate duplicates Z: 11 9.623 1.832 0.549 0.395 0.800 0.700 O 1.496 11 residues pruned to eliminate duplicates Z: 20 45.592 2.246 0.827 0.909 1.000 0.947 CB 1.809 20 residues pruned to eliminate duplicates Z: 25 36.712 2.427 0.968 0.491 0.875 0.667 CB 1.810 25 residues pruned to eliminate duplicates Z: 14 14.768 2.046 0.579 0.422 0.846 0.538 CB 1.624 14 residues pruned to eliminate duplicates Z: 20 41.256 2.203 0.639 0.911 1.000 0.842 CA 1.857 20 residues pruned to eliminate duplicates Z: 21 46.028 2.169 0.865 0.906 1.000 0.700 CB 1.810 21 residues pruned to eliminate duplicates Z: 20 47.932 2.253 0.872 0.909 1.000 0.895 CB 1.850 20 residues pruned to eliminate duplicates Z: 18 17.985 2.022 0.637 0.466 0.882 0.529 CB 1.546 19 residues pruned to eliminate duplicates Z: 24 69.295 2.490 1.094 0.911 1.000 0.826 C 1.964 24 residues pruned to eliminate duplicates Z: 10 14.018 2.216 0.723 0.530 0.778 0.667 C 1.528 10 residues pruned to eliminate duplicates Z: 18 18.552 2.272 0.781 0.392 0.765 0.647 CB 1.630 18 residues pruned to eliminate duplicates Z: 25 73.719 2.405 1.365 0.891 1.000 0.833 C 1.903 25 residues pruned to eliminate duplicates Z: 24 66.939 2.418 1.209 0.903 0.957 0.870 C 1.948 24 residues pruned to eliminate duplicates Z: 6 7.213 2.226 0.422 0.678 0.800 0.600 CB 1.081 6 residues pruned to eliminate duplicates Z: 62 67.175 2.510 1.022 0.486 0.902 0.574 CB 1.907 62 residues pruned to eliminate duplicates Z: 20 47.851 2.220 0.902 0.913 1.000 0.895 CA 1.840 20 residues pruned to eliminate duplicates Z: 19 43.491 2.251 0.772 0.932 1.000 0.889 CB 1.794 19 residues pruned to eliminate duplicates Z: 19 29.043 2.324 0.814 0.489 0.833 0.611 C 1.970 26 residues pruned to eliminate duplicates Z: 30 34.881 2.406 0.777 0.436 0.897 0.517 CB 1.805 30 residues pruned to eliminate duplicates Z: 20 49.291 2.175 1.042 0.953 1.000 0.947 CA 1.753 20 residues pruned to eliminate duplicates Z: 25 67.247 2.426 1.199 0.893 0.958 0.667 C 1.927 25 residues pruned to eliminate duplicates Z: 11 11.635 2.045 1.020 0.438 0.700 0.500 CB 1.357 11 residues pruned to eliminate duplicates Z: 24 80.773 2.493 1.483 0.906 1.000 0.783 C 1.936 24 residues pruned to eliminate duplicates Z: 15 12.023 1.988 0.714 0.307 0.714 0.500 C 1.636 15 residues pruned to eliminate duplicates Z: 9 6.247 1.896 0.614 0.330 0.750 0.375 CB 1.159 9 residues pruned to eliminate duplicates Z: 19 15.029 1.897 0.765 0.337 0.833 0.556 CB 1.517 19 residues pruned to eliminate duplicates Z: 26 38.905 2.394 1.046 0.505 0.920 0.760 CB 1.718 26 residues pruned to eliminate duplicates Z: 43 63.919 2.561 1.117 0.507 0.929 0.643 CB 1.945 43 residues pruned to eliminate duplicates Z: 19 49.218 2.268 0.939 0.903 1.000 0.833 CA 1.880 19 residues pruned to eliminate duplicates Z: 20 31.822 2.417 1.042 0.441 0.895 0.789 CB 1.756 18 residues pruned to eliminate duplicates Z: 11 23.692 2.176 0.412 0.907 1.000 0.900 CB 1.732 11 residues pruned to eliminate duplicates Z: 10 18.846 2.239 0.246 0.921 1.000 0.778 CA 1.585 10 residues pruned to eliminate duplicates Z: 10 14.614 2.277 0.033 0.897 0.889 0.889 CA 1.668 10 residues pruned to eliminate duplicates Z: 10 24.528 2.335 0.370 0.895 1.000 0.778 CA 1.833 10 residues pruned to eliminate duplicates Z: 9 8.822 1.859 0.772 0.487 0.750 0.750 CA 1.279 9 residues pruned to eliminate duplicates Z: 25 65.820 2.420 1.078 0.884 1.000 0.875 C 1.931 24 residues pruned to eliminate duplicates Z: 24 24.555 2.259 0.724 0.413 0.870 0.478 CB 1.656 24 residues pruned to eliminate duplicates Z: 29 37.282 2.216 0.850 0.546 1.000 0.643 CB 1.642 29 residues pruned to eliminate duplicates Z: 18 35.224 2.371 0.803 0.644 0.941 0.706 CA 1.856 18 residues pruned to eliminate duplicates Z: 18 39.503 2.501 1.161 0.512 0.882 0.765 CB 1.985 18 residues pruned to eliminate duplicates Z: 20 41.608 2.203 0.815 0.913 0.947 0.842 CB 1.782 20 residues pruned to eliminate duplicates Z: 27 42.820 2.354 1.042 0.536 0.962 0.577 CB 1.754 27 residues pruned to eliminate duplicates Z: 25 74.237 2.431 1.514 0.911 0.917 0.792 C 1.917 25 residues pruned to eliminate duplicates Z: 19 51.526 2.231 1.004 0.955 1.000 0.944 CB 1.867 19 residues pruned to eliminate duplicates Z: 16 35.426 2.165 0.680 0.928 1.000 0.800 CB 1.761 16 residues pruned to eliminate duplicates Z: 53 76.048 2.588 1.169 0.494 0.942 0.596 CB 2.005 53 residues pruned to eliminate duplicates Z: 10 28.140 2.327 0.676 0.917 1.000 0.667 CA 1.697 10 residues pruned to eliminate duplicates Z: 24 77.052 2.450 1.420 0.917 1.000 0.739 C 1.913 25 residues pruned to eliminate duplicates Z: 10 24.260 2.302 0.566 0.897 1.000 0.778 CA 1.606 10 residues pruned to eliminate duplicates Z: 13 26.473 2.518 0.782 0.525 0.833 0.667 C 1.995 13 residues pruned to eliminate duplicates Z: 18 28.394 2.258 0.629 0.517 1.000 0.706 CA 1.841 18 residues pruned to eliminate duplicates Z: 19 37.407 2.241 0.475 0.943 1.000 0.944 CB 1.848 19 residues pruned to eliminate duplicates Z: 29 51.422 2.461 1.196 0.523 0.893 0.679 CB 1.969 29 residues pruned to eliminate duplicates Z: 20 49.996 2.244 0.972 0.907 1.000 0.789 CB 1.842 20 residues pruned to eliminate duplicates Z: 7 6.355 1.904 -0.281 0.911 1.000 1.000 CB 1.343 7 residues pruned to eliminate duplicates Z: 7 14.131 2.059 0.861 0.737 0.833 0.667 C 1.460 7 residues pruned to eliminate duplicates Z: 24 84.537 2.467 1.580 0.928 1.000 0.870 C 1.939 24 residues pruned to eliminate duplicates Z: 29 33.425 2.200 0.883 0.493 0.893 0.643 C 1.720 29 residues pruned to eliminate duplicates Z: 47 49.529 2.428 0.823 0.453 0.913 0.522 CB 1.896 47 residues pruned to eliminate duplicates Z: 31 45.311 2.172 0.809 0.732 0.933 0.800 C 1.832 31 residues pruned to eliminate duplicates Z: 32 32.191 2.168 0.684 0.534 0.871 0.516 CB 1.758 32 residues pruned to eliminate duplicates Z: 7 6.426 1.900 -0.210 0.901 1.000 1.000 CB 1.248 7 residues pruned to eliminate duplicates Z: 19 33.896 2.330 0.759 0.573 0.944 0.722 CA 1.924 19 residues pruned to eliminate duplicates Z: 7 12.368 2.014 0.409 0.787 0.833 0.500 CA 1.658 7 residues pruned to eliminate duplicates Z: 20 43.539 2.214 0.776 0.920 1.000 0.842 CA 1.789 20 residues pruned to eliminate duplicates Z: 9 13.394 2.240 0.536 0.585 0.875 0.750 CB 1.450 9 residues pruned to eliminate duplicates Z: 20 46.603 2.248 0.814 0.911 1.000 0.789 CA 1.858 20 residues pruned to eliminate duplicates Z: 7 6.097 1.697 -0.077 0.896 1.000 1.000 CB 1.138 7 residues pruned to eliminate duplicates Z: 10 26.732 2.315 0.581 0.894 1.000 0.778 CA 1.747 10 residues pruned to eliminate duplicates Z: 8 4.849 1.641 0.489 0.281 0.714 0.571 CA 1.345 8 residues pruned to eliminate duplicates Z: 11 5.368 1.685 0.427 0.338 0.700 0.400 CB 1.203 11 residues pruned to eliminate duplicates Z: 9 13.275 1.782 0.731 0.787 1.000 0.625 CA 1.182 9 residues pruned to eliminate duplicates Z: 7 8.674 1.914 0.339 0.759 0.833 0.667 CA 1.317 7 residues pruned to eliminate duplicates Z: 48 61.862 2.515 1.058 0.451 0.936 0.596 CB 1.958 48 residues pruned to eliminate duplicates Z: 20 65.663 2.493 1.190 0.933 0.947 0.789 C 2.033 20 residues pruned to eliminate duplicates Z: 7 15.840 2.398 0.781 0.603 0.833 0.833 CB 1.646 7 residues pruned to eliminate duplicates Z: 6 9.413 2.004 0.216 0.670 1.000 0.600 CB 1.476 6 residues pruned to eliminate duplicates Z: 16 25.420 2.173 1.013 0.471 0.867 0.733 CA 1.783 16 residues pruned to eliminate duplicates Z: 8 10.713 1.761 0.423 0.808 1.000 0.429 C 1.235 8 residues pruned to eliminate duplicates Z: 27 40.515 2.394 1.000 0.470 0.923 0.654 CB 1.854 27 residues pruned to eliminate duplicates Z: 16 36.077 2.430 0.967 0.628 0.867 0.667 CB 1.994 16 residues pruned to eliminate duplicates Z: 7 8.213 1.893 1.051 0.394 0.833 0.500 CB 1.159 7 residues pruned to eliminate duplicates Z: 31 40.635 2.115 0.723 0.758 0.967 0.733 C 1.674 31 residues pruned to eliminate duplicates Z: 19 43.903 2.471 0.838 0.674 0.944 0.833 C 2.056 19 residues pruned to eliminate duplicates Z: 7 9.860 1.870 1.070 0.632 0.833 0.500 CB 1.102 Z: 11 26.003 2.177 0.710 0.869 0.900 0.900 CA 1.793 11 residues pruned to eliminate duplicates Z: 8 8.539 1.720 0.507 0.589 1.000 0.714 CA 1.143 8 residues pruned to eliminate duplicates Z: 8 11.466 1.912 1.226 0.459 0.857 0.429 CB 1.239 6 residues pruned to eliminate duplicates Z: 6 12.185 2.230 0.242 0.689 1.000 0.800 CA 1.655 6 residues pruned to eliminate duplicates Z: 7 4.861 1.571 -0.027 0.860 0.833 0.500 CA 1.145 7 residues pruned to eliminate duplicates Z: 19 18.835 1.984 0.521 0.515 0.944 0.389 CB 1.535 19 residues pruned to eliminate duplicates Z: 20 24.345 2.102 0.727 0.466 0.947 0.526 CA 1.682 20 residues pruned to eliminate duplicates Z: 20 43.434 2.219 0.703 0.899 1.000 0.947 CB 1.885 20 residues pruned to eliminate duplicates Z: 9 6.740 1.647 0.504 0.467 1.000 0.625 CB 0.995 9 residues pruned to eliminate duplicates Z: 9 8.518 1.570 0.130 0.897 1.000 0.875 CB 1.215 9 residues pruned to eliminate duplicates Z: 20 49.558 2.235 0.954 0.914 1.000 0.842 CB 1.841 20 residues pruned to eliminate duplicates Z: 13 12.396 1.693 0.869 0.498 0.917 0.583 CB 1.237 13 residues pruned to eliminate duplicates Z: 54 68.364 2.562 0.983 0.488 0.943 0.623 CB 1.983 54 residues pruned to eliminate duplicates Z: 8 5.503 1.618 0.217 0.555 0.857 0.571 CB 1.168 8 residues pruned to eliminate duplicates Z: 25 27.932 2.233 0.695 0.551 0.833 0.667 CA 1.721 25 residues pruned to eliminate duplicates Z: 8 12.781 1.860 0.482 0.783 1.000 0.714 C 1.366 8 residues pruned to eliminate duplicates Z: 8 13.026 2.053 0.705 0.515 0.857 0.571 CA 1.616 8 residues pruned to eliminate duplicates Z: 9 7.755 1.539 0.026 0.890 1.000 0.625 CA 1.249 9 residues pruned to eliminate duplicates Z: 9 3.026 1.560 0.033 0.206 0.750 0.500 CA 1.254 9 residues pruned to eliminate duplicates Z: 11 11.025 1.835 0.967 0.389 0.800 0.800 CA 1.359 11 residues pruned to eliminate duplicates Z: 13 12.919 2.099 0.802 0.411 0.750 0.500 CB 1.444 13 residues pruned to eliminate duplicates Z: 42 54.273 2.307 0.833 0.694 0.902 0.805 CB 1.860 42 residues pruned to eliminate duplicates Z: 18 11.019 1.709 0.619 0.352 0.824 0.471 C 1.376 18 residues pruned to eliminate duplicates Z: 7 7.695 1.778 0.488 0.549 0.833 0.667 N 1.358 Z: 6 8.472 1.771 0.409 0.717 1.000 0.600 CA 1.248 6 residues pruned to eliminate duplicates Z: 44 42.259 2.258 1.017 0.444 0.860 0.488 CB 1.742 43 residues pruned to eliminate duplicates Z: 7 8.139 1.868 -0.093 0.882 1.000 0.833 CB 1.419 7 residues pruned to eliminate duplicates Z: 6 5.995 1.954 -0.119 0.403 1.000 0.400 O 1.724 6 residues pruned to eliminate duplicates Z: 11 20.679 2.237 1.105 0.463 0.900 0.600 CB 1.603 11 residues pruned to eliminate duplicates Z: 24 39.350 2.167 0.698 0.829 0.957 0.870 CB 1.755 24 residues pruned to eliminate duplicates Z: 23 86.583 2.592 1.411 0.930 1.000 0.909 C 2.065 24 residues pruned to eliminate duplicates Z: 6 8.521 1.792 0.100 0.840 1.000 0.800 C 1.443 6 residues pruned to eliminate duplicates Z: 19 45.389 2.253 0.789 0.930 1.000 0.778 CB 1.856 19 residues pruned to eliminate duplicates Z: 9 8.080 1.602 0.741 0.455 0.875 0.625 CA 1.227 9 residues pruned to eliminate duplicates Z: 41 44.654 2.372 0.740 0.487 0.950 0.500 CB 1.825 42 residues pruned to eliminate duplicates Z: 20 34.007 2.308 1.102 0.486 0.947 0.737 CB 1.722 20 residues pruned to eliminate duplicates Z: 19 28.420 2.455 0.787 0.343 0.944 0.500 CA 1.917 19 residues pruned to eliminate duplicates Z: 19 17.032 1.901 0.469 0.510 0.944 0.556 CB 1.506 19 residues pruned to eliminate duplicates Z: 20 45.744 2.204 0.905 0.904 1.000 0.947 CB 1.780 20 residues pruned to eliminate duplicates Z: 15 14.980 2.017 0.709 0.496 0.857 0.429 CB 1.360 15 residues pruned to eliminate duplicates Z: 8 8.455 1.776 0.028 0.907 1.000 1.000 CB 1.245 8 residues pruned to eliminate duplicates 6 1.461 1.500 -0.173 0.298 0.800 0.600 N 0.825 ? Z: 10 6.070 1.697 0.264 0.623 0.778 0.444 CB 1.080 Z: 6 7.635 1.797 0.200 0.862 0.800 0.600 CB 1.453 6 residues pruned to eliminate duplicates Z: 23 29.568 2.399 0.688 0.448 0.909 0.591 CB 1.806 23 residues pruned to eliminate duplicates Z: 8 7.754 1.745 -0.152 0.907 1.000 1.000 CA 1.408 8 residues pruned to eliminate duplicates Z: 26 35.630 2.268 1.101 0.432 0.880 0.680 CB 1.823 26 residues pruned to eliminate duplicates Z: 12 2.625 1.298 0.117 0.266 0.909 0.364 CB 0.783 12 residues pruned to eliminate duplicates Z: 16 35.811 2.455 1.010 0.527 0.933 0.800 CA 1.954 16 residues pruned to eliminate duplicates Z: 6 3.109 1.394 -0.027 0.495 1.000 0.600 C 1.030 Z: 7 8.783 1.904 0.863 0.578 0.833 0.667 CA 1.125 7 residues pruned to eliminate duplicates Z: 22 55.649 2.564 1.343 0.580 0.952 0.762 CB 1.966 22 residues pruned to eliminate duplicates Z: 9 29.747 2.460 0.678 0.921 1.000 0.750 CB 1.793 9 residues pruned to eliminate duplicates Z: 21 52.141 2.218 1.019 0.899 1.000 0.850 CB 1.861 21 residues pruned to eliminate duplicates Z: 21 48.430 2.102 1.009 0.953 1.000 1.000 CB 1.765 21 residues pruned to eliminate duplicates Z: 20 41.908 2.143 0.875 0.907 1.000 0.684 CB 1.701 20 residues pruned to eliminate duplicates Z: 50 67.337 2.510 1.087 0.496 0.939 0.694 CB 1.963 50 residues pruned to eliminate duplicates Z: 18 15.476 1.918 0.517 0.428 0.941 0.471 CA 1.477 18 residues pruned to eliminate duplicates Z: 20 18.389 1.914 0.644 0.533 0.947 0.526 CB 1.370 20 residues pruned to eliminate duplicates Z: 20 38.057 2.149 0.688 0.900 1.000 0.842 CB 1.720 20 residues pruned to eliminate duplicates Z: 13 9.163 1.679 0.203 0.571 1.000 0.667 CB 1.222 13 residues pruned to eliminate duplicates Z: 12 27.726 2.296 1.246 0.380 1.000 0.636 CA 1.842 12 residues pruned to eliminate duplicates Z: 12 16.743 2.117 0.673 0.567 0.909 0.545 CB 1.470 12 residues pruned to eliminate duplicates Z: 11 16.976 1.776 0.619 0.873 1.000 0.800 CB 1.360 11 residues pruned to eliminate duplicates Z: 8 16.431 2.256 0.713 0.582 0.857 0.714 CB 1.733 8 residues pruned to eliminate duplicates Z: 14 9.427 1.995 0.080 0.537 0.769 0.538 CB 1.520 14 residues pruned to eliminate duplicates Z: 10 6.221 1.882 0.141 0.463 0.667 0.444 CA 1.505 10 residues pruned to eliminate duplicates Z: 12 37.697 2.338 1.010 0.821 0.909 0.818 CA 2.014 12 residues pruned to eliminate duplicates Z: 13 19.998 2.408 0.634 0.355 0.917 0.667 CB 1.872 13 residues pruned to eliminate duplicates Z: 18 56.710 2.355 1.287 0.912 1.000 0.765 C 1.808 18 residues pruned to eliminate duplicates Z: 6 9.471 1.700 0.515 0.655 1.000 1.000 CA 1.424 6 residues pruned to eliminate duplicates Z: 20 81.370 2.646 1.593 0.879 0.947 0.842 C 2.083 20 residues pruned to eliminate duplicates Z: 10 29.537 2.547 1.288 0.569 0.889 0.778 CB 1.778 10 residues pruned to eliminate duplicates Z: 13 13.865 2.042 0.629 0.413 0.833 0.500 C 1.581 13 residues pruned to eliminate duplicates Z: 10 29.181 2.324 0.774 0.774 1.000 0.889 CA 1.853 10 residues pruned to eliminate duplicates Z: 8 9.027 1.860 0.287 0.695 0.857 0.857 CA 1.391 8 residues pruned to eliminate duplicates Z: 17 17.252 2.015 0.519 0.498 0.938 0.500 CB 1.507 17 residues pruned to eliminate duplicates Z: 24 83.260 2.465 1.576 0.924 1.000 0.913 C 1.920 24 residues pruned to eliminate duplicates 7 1.357 1.495 0.103 0.354 0.667 0.667 CB 0.590 ? Z: 7 2.824 1.573 1.034 0.315 0.833 0.333 CB 0.531 7 residues pruned to eliminate duplicates Z: 18 55.897 2.470 1.275 0.843 0.941 0.824 CA 1.909 18 residues pruned to eliminate duplicates Z: 10 31.163 2.245 0.889 0.921 1.000 0.889 CA 1.724 10 residues pruned to eliminate duplicates Z: 29 29.100 2.166 0.878 0.460 0.857 0.500 CB 1.643 29 residues pruned to eliminate duplicates Z: 6 4.545 1.389 0.740 0.429 1.000 0.600 O 0.905 Z: 20 34.996 2.410 0.848 0.580 0.895 0.684 CB 1.865 20 residues pruned to eliminate duplicates Z: 16 38.344 2.392 0.864 0.875 0.867 0.600 CB 1.863 16 residues pruned to eliminate duplicates Z: 34 31.692 2.274 0.816 0.412 0.939 0.606 CB 1.559 34 residues pruned to eliminate duplicates Z: 41 31.241 2.198 0.827 0.311 0.850 0.425 CB 1.785 41 residues pruned to eliminate duplicates Z: 17 22.038 2.239 0.551 0.504 0.875 0.562 CB 1.807 17 residues pruned to eliminate duplicates Z: 28 28.307 2.279 0.789 0.402 0.889 0.481 CB 1.666 28 residues pruned to eliminate duplicates Z: 9 5.971 1.552 -0.145 0.909 1.000 1.000 CA 1.129 9 residues pruned to eliminate duplicates Z: 36 65.542 2.604 1.178 0.487 0.971 0.743 CB 2.037 36 residues pruned to eliminate duplicates Z: 6 4.717 1.396 0.132 0.832 1.000 1.000 C 1.002 6 residues pruned to eliminate duplicates Z: 10 5.863 1.623 0.530 0.262 0.889 0.444 CB 1.161 Using tripeptides from previous cycle as seeds Z: 20 21.558 2.191 0.608 0.457 0.842 0.474 CB 1.742 20 residues pruned to eliminate duplicates Z: 19 33.182 2.327 0.705 0.660 0.944 0.722 CB 1.799 19 residues pruned to eliminate duplicates Z: 24 37.922 2.424 0.729 0.625 0.870 0.696 CB 1.928 24 residues pruned to eliminate duplicates Z: 21 29.224 2.361 0.715 0.448 0.850 0.550 C 2.002 21 residues pruned to eliminate duplicates Z: 19 30.365 2.320 0.740 0.591 0.833 0.667 C 1.949 19 residues pruned to eliminate duplicates Z: 36 52.861 2.520 0.913 0.536 0.857 0.600 CB 2.088 34 residues pruned to eliminate duplicates Z: 8 21.555 2.218 0.996 0.523 1.000 0.714 C 1.799 8 residues pruned to eliminate duplicates Z: 25 35.217 2.367 0.778 0.494 0.875 0.667 CB 1.965 25 residues pruned to eliminate duplicates Z: 19 28.177 2.282 0.830 0.496 0.889 0.667 CB 1.797 19 residues pruned to eliminate duplicates Z: 17 32.140 2.495 0.895 0.554 0.812 0.750 C 1.984 17 residues pruned to eliminate duplicates Z: 19 37.763 2.368 0.863 0.635 0.889 0.667 C 1.999 21 residues pruned to eliminate duplicates Z: 9 13.324 2.246 0.440 0.459 0.875 0.625 CA 1.735 9 residues pruned to eliminate duplicates Z: 23 32.389 2.270 0.680 0.531 0.909 0.591 C 1.931 23 residues pruned to eliminate duplicates Z: 16 29.947 2.477 0.730 0.539 0.933 0.533 CB 1.861 16 residues pruned to eliminate duplicates Z: 19 30.651 2.302 0.867 0.522 0.833 0.611 CA 1.974 19 residues pruned to eliminate duplicates Z: 19 24.276 2.325 1.040 0.421 0.833 0.611 CB 1.572 19 residues pruned to eliminate duplicates Z: 9 10.590 1.988 0.563 0.412 0.875 0.625 C 1.510 9 residues pruned to eliminate duplicates Z: 9 16.525 2.303 0.995 0.444 0.750 0.625 CA 1.797 9 residues pruned to eliminate duplicates Z: 32 41.884 2.359 1.144 0.483 0.806 0.645 CB 1.876 32 residues pruned to eliminate duplicates Z: 24 37.888 2.411 0.933 0.522 0.826 0.652 CA 2.007 24 residues pruned to eliminate duplicates Z: 25 41.726 2.393 0.902 0.571 0.917 0.708 CB 1.906 25 residues pruned to eliminate duplicates Z: 69 64.282 2.503 0.958 0.463 0.882 0.529 CB 1.872 69 residues pruned to eliminate duplicates Z: 66 52.638 2.398 0.907 0.435 0.846 0.492 CB 1.805 66 residues pruned to eliminate duplicates Z: 74 76.824 2.564 0.913 0.512 0.904 0.644 CB 2.003 74 residues pruned to eliminate duplicates Z: 26 46.502 2.497 1.141 0.517 0.840 0.680 CB 2.036 26 residues pruned to eliminate duplicates Z: 20 27.891 2.356 1.074 0.415 0.842 0.737 CB 1.700 20 residues pruned to eliminate duplicates Z: 24 49.567 2.602 1.135 0.514 0.870 0.609 CB 2.110 24 residues pruned to eliminate duplicates Z: 40 52.569 2.548 0.909 0.468 0.923 0.564 CB 1.937 40 residues pruned to eliminate duplicates Z: 17 39.877 2.573 1.272 0.504 0.875 0.688 CA 1.942 17 residues pruned to eliminate duplicates Z: 25 56.899 2.604 1.272 0.483 0.958 0.750 CB 2.083 25 residues pruned to eliminate duplicates Z: 19 30.674 2.458 1.043 0.429 0.833 0.722 CB 1.859 19 residues pruned to eliminate duplicates Z: 20 32.737 2.354 1.099 0.428 0.895 0.579 CB 1.831 20 residues pruned to eliminate duplicates Z: 18 40.546 2.515 1.352 0.447 0.882 0.765 CB 1.988 18 residues pruned to eliminate duplicates Z: 64 60.143 2.420 0.969 0.443 0.905 0.556 CB 1.865 64 residues pruned to eliminate duplicates Z: 19 37.188 2.505 1.151 0.465 0.889 0.722 CB 1.897 19 residues pruned to eliminate duplicates Z: 14 19.658 2.161 0.894 0.410 0.923 0.462 CB 1.586 14 residues pruned to eliminate duplicates Z: 38 65.712 2.621 1.050 0.510 0.973 0.676 CB 2.047 38 residues pruned to eliminate duplicates Z: 40 57.092 2.514 0.960 0.480 0.923 0.615 CB 2.052 40 residues pruned to eliminate duplicates Z: 61 68.354 2.547 0.980 0.458 0.933 0.567 CB 1.957 61 residues pruned to eliminate duplicates Z: 33 40.834 2.311 0.981 0.506 0.906 0.719 CB 1.728 33 residues pruned to eliminate duplicates Z: 17 33.227 2.383 1.033 0.575 0.875 0.625 CB 1.823 17 residues pruned to eliminate duplicates Z: 63 66.007 2.529 0.972 0.467 0.903 0.613 CB 1.925 63 residues pruned to eliminate duplicates Z: 17 39.557 2.436 1.248 0.533 0.938 0.562 CB 1.866 17 residues pruned to eliminate duplicates Z: 70 72.408 2.520 1.079 0.474 0.913 0.594 CB 1.870 70 residues pruned to eliminate duplicates Z: 40 51.815 2.536 0.912 0.463 0.897 0.615 CB 1.979 40 residues pruned to eliminate duplicates Z: 47 41.043 2.347 0.788 0.400 0.870 0.478 CB 1.843 47 residues pruned to eliminate duplicates Z: 53 54.919 2.375 0.859 0.449 0.904 0.577 CA 2.011 53 residues pruned to eliminate duplicates Z: 65 66.190 2.487 1.039 0.463 0.906 0.547 CB 1.870 65 residues pruned to eliminate duplicates Z: 65 68.321 2.498 1.023 0.470 0.922 0.562 CB 1.891 65 residues pruned to eliminate duplicates Z: 64 66.650 2.505 1.020 0.469 0.905 0.571 CB 1.893 64 residues pruned to eliminate duplicates Z: 42 48.008 2.456 0.906 0.456 0.902 0.415 CB 1.857 42 residues pruned to eliminate duplicates Z: 63 67.337 2.516 0.982 0.472 0.935 0.532 CB 1.886 63 residues pruned to eliminate duplicates Z: 39 58.994 2.550 1.068 0.492 0.947 0.658 CB 1.931 39 residues pruned to eliminate duplicates Z: 63 67.393 2.502 1.060 0.472 0.903 0.565 CB 1.891 63 residues pruned to eliminate duplicates Z: 61 68.192 2.557 0.987 0.480 0.917 0.533 CB 1.929 61 residues pruned to eliminate duplicates Z: 40 59.453 2.543 1.114 0.478 0.923 0.641 CB 1.961 40 residues pruned to eliminate duplicates Z: 62 69.788 2.533 1.050 0.480 0.918 0.557 CB 1.911 62 residues pruned to eliminate duplicates Z: 9 34.225 2.508 0.828 0.885 1.000 0.750 CB 1.905 9 residues pruned to eliminate duplicates Z: 63 73.852 2.542 1.090 0.471 0.935 0.565 CB 1.943 63 residues pruned to eliminate duplicates Z: 46 57.172 2.496 1.024 0.466 0.911 0.489 CB 1.916 46 residues pruned to eliminate duplicates Z: 8 20.185 2.318 0.804 0.571 1.000 1.000 CB 1.703 8 residues pruned to eliminate duplicates Z: 26 31.470 2.334 0.897 0.462 0.880 0.360 CB 1.678 26 residues pruned to eliminate duplicates Z: 8 9.334 1.734 0.438 0.674 1.000 0.286 CA 1.205 8 residues pruned to eliminate duplicates Z: 61 67.700 2.511 1.092 0.456 0.900 0.500 CB 1.933 61 residues pruned to eliminate duplicates Z: 61 61.331 2.478 1.091 0.424 0.867 0.500 CB 1.909 61 residues pruned to eliminate duplicates Z: 62 74.958 2.533 1.092 0.491 0.951 0.557 CB 1.923 62 residues pruned to eliminate duplicates Z: 9 16.319 2.037 0.790 0.575 1.000 0.625 CA 1.473 9 residues pruned to eliminate duplicates Z: 45 52.277 2.473 0.971 0.457 0.886 0.477 CB 1.906 45 residues pruned to eliminate duplicates Z: 61 70.512 2.518 1.036 0.500 0.917 0.550 CB 1.937 61 residues pruned to eliminate duplicates Z: 53 65.335 2.519 1.141 0.464 0.904 0.635 CB 1.928 53 residues pruned to eliminate duplicates Z: 54 64.324 2.507 1.005 0.465 0.925 0.660 CB 1.970 66 residues pruned to eliminate duplicates Z: 7 7.562 1.795 0.241 0.656 1.000 0.667 C 1.199 7 residues pruned to eliminate duplicates Z: 80 77.892 2.483 1.021 0.492 0.937 0.595 CB 1.880 80 residues pruned to eliminate duplicates Z: 76 87.160 2.560 1.102 0.513 0.960 0.653 CB 1.924 76 residues pruned to eliminate duplicates Z: 26 24.085 2.274 0.755 0.373 0.840 0.600 CB 1.646 26 residues pruned to eliminate duplicates Z: 19 28.777 2.472 0.766 0.450 0.889 0.722 CB 1.839 19 residues pruned to eliminate duplicates Z: 20 27.882 2.284 0.924 0.450 0.895 0.632 CB 1.714 20 residues pruned to eliminate duplicates Z: 22 25.353 2.288 0.740 0.403 0.905 0.429 CB 1.700 22 residues pruned to eliminate duplicates Z: 21 27.029 2.333 0.748 0.440 0.900 0.600 CB 1.753 21 residues pruned to eliminate duplicates Z: 18 35.626 2.537 0.927 0.506 0.882 0.706 CB 1.991 18 residues pruned to eliminate duplicates Z: 24 43.909 2.447 1.073 0.519 0.913 0.652 CB 1.940 24 residues pruned to eliminate duplicates Z: 24 46.180 2.483 1.170 0.529 0.913 0.652 CB 1.902 24 residues pruned to eliminate duplicates Z: 39 33.541 2.242 0.819 0.415 0.895 0.447 CB 1.629 39 residues pruned to eliminate duplicates Z: 71 78.965 2.536 1.055 0.490 0.943 0.671 CB 1.939 71 residues pruned to eliminate duplicates Z: 18 29.822 2.385 1.158 0.361 0.882 0.706 CB 1.851 18 residues pruned to eliminate duplicates Z: 26 39.295 2.455 0.937 0.485 0.920 0.640 CB 1.823 26 residues pruned to eliminate duplicates Z: 71 77.284 2.526 1.051 0.482 0.943 0.671 CB 1.927 71 residues pruned to eliminate duplicates Z: 18 38.436 2.507 1.259 0.484 0.882 0.647 CB 1.896 18 residues pruned to eliminate duplicates Z: 27 37.871 2.321 1.224 0.476 0.923 0.808 CB 1.597 27 residues pruned to eliminate duplicates Z: 25 40.887 2.435 1.088 0.530 0.958 0.708 CB 1.664 25 residues pruned to eliminate duplicates Z: 27 37.372 2.416 1.010 0.443 0.923 0.615 CB 1.733 27 residues pruned to eliminate duplicates Z: 15 20.870 2.196 0.975 0.511 0.929 0.857 CB 1.370 15 residues pruned to eliminate duplicates Z: 26 43.250 2.379 1.230 0.468 0.920 0.720 CB 1.830 26 residues pruned to eliminate duplicates Z: 15 16.950 1.958 0.790 0.494 1.000 0.571 CB 1.299 15 residues pruned to eliminate duplicates Z: 44 46.175 2.333 1.015 0.451 0.953 0.628 CB 1.652 44 residues pruned to eliminate duplicates Z: 36 49.090 2.413 0.978 0.495 0.971 0.629 CB 1.798 36 residues pruned to eliminate duplicates Z: 38 43.900 2.386 0.886 0.461 0.973 0.649 CB 1.716 38 residues pruned to eliminate duplicates Z: 33 34.941 2.218 0.899 0.399 0.969 0.625 CB 1.684 33 residues pruned to eliminate duplicates Z: 37 42.007 2.354 0.924 0.468 0.972 0.667 CB 1.642 37 residues pruned to eliminate duplicates Z: 36 41.329 2.419 0.738 0.478 0.971 0.714 CB 1.749 36 residues pruned to eliminate duplicates Z: 38 43.459 2.326 0.835 0.503 0.973 0.622 CB 1.716 38 residues pruned to eliminate duplicates Z: 20 19.581 2.143 0.564 0.363 1.000 0.526 CB 1.554 20 residues pruned to eliminate duplicates Z: 20 23.827 2.215 0.682 0.413 0.947 0.421 CB 1.696 20 residues pruned to eliminate duplicates Z: 37 43.775 2.370 0.888 0.468 0.944 0.639 CB 1.784 37 residues pruned to eliminate duplicates Z: 16 20.582 2.198 0.576 0.413 0.933 0.467 CB 1.801 16 residues pruned to eliminate duplicates Z: 36 47.225 2.412 1.040 0.461 0.943 0.600 CB 1.791 36 residues pruned to eliminate duplicates Z: 20 25.301 2.207 0.714 0.411 1.000 0.526 CB 1.686 20 residues pruned to eliminate duplicates Z: 55 46.556 2.279 0.844 0.445 0.926 0.556 CB 1.722 55 residues pruned to eliminate duplicates Z: 56 46.668 2.269 0.850 0.437 0.964 0.564 CB 1.660 55 residues pruned to eliminate duplicates Z: 7 7.916 1.733 0.345 0.669 1.000 0.500 CA 1.185 7 residues pruned to eliminate duplicates Z: 18 18.385 2.050 0.405 0.493 1.000 0.412 CB 1.560 18 residues pruned to eliminate duplicates Z: 17 17.932 2.090 0.518 0.497 0.938 0.562 CB 1.511 17 residues pruned to eliminate duplicates Z: 18 19.108 2.041 0.503 0.501 1.000 0.412 CB 1.510 18 residues pruned to eliminate duplicates Z: 6 8.371 1.988 0.716 0.437 0.800 0.600 CB 1.464 6 residues pruned to eliminate duplicates Z: 18 18.575 2.060 0.450 0.503 0.941 0.412 CB 1.597 18 residues pruned to eliminate duplicates Z: 20 17.239 1.946 0.564 0.533 0.895 0.526 CB 1.406 19 residues pruned to eliminate duplicates Z: 6 10.006 2.118 0.284 0.493 1.000 0.400 CB 1.657 6 residues pruned to eliminate duplicates Z: 18 18.115 2.055 0.515 0.481 0.941 0.588 CB 1.529 18 residues pruned to eliminate duplicates Z: 19 15.554 1.999 0.574 0.486 0.778 0.556 CB 1.519 19 residues pruned to eliminate duplicates Z: 16 17.296 2.089 0.562 0.464 0.933 0.600 CB 1.522 16 residues pruned to eliminate duplicates Z: 20 16.708 1.941 0.598 0.510 0.895 0.632 CB 1.368 20 residues pruned to eliminate duplicates Z: 19 15.680 1.983 0.552 0.508 0.833 0.611 CB 1.430 19 residues pruned to eliminate duplicates Z: 21 17.586 1.881 0.601 0.538 0.950 0.700 CB 1.325 21 residues pruned to eliminate duplicates Z: 19 20.001 1.967 0.570 0.571 1.000 0.611 CB 1.425 19 residues pruned to eliminate duplicates Z: 20 51.043 2.234 1.090 0.903 1.000 0.842 CB 1.788 20 residues pruned to eliminate duplicates Z: 31 45.744 2.138 0.866 0.727 0.967 0.733 C 1.765 31 residues pruned to eliminate duplicates Z: 30 48.926 2.256 0.849 0.727 0.966 0.759 C 1.838 30 residues pruned to eliminate duplicates Z: 37 54.216 2.294 0.962 0.670 0.889 0.750 C 1.931 37 residues pruned to eliminate duplicates Z: 23 42.857 2.203 0.873 0.783 0.955 0.773 CB 1.808 23 residues pruned to eliminate duplicates Z: 31 45.613 2.220 0.834 0.706 0.967 0.767 C 1.754 31 residues pruned to eliminate duplicates Z: 31 44.214 2.216 0.804 0.704 0.933 0.767 C 1.796 31 residues pruned to eliminate duplicates Z: 41 55.084 2.328 0.866 0.640 0.925 0.750 CB 1.900 51 residues pruned to eliminate duplicates Z: 21 43.375 2.155 0.786 0.905 1.000 0.900 C 1.794 21 residues pruned to eliminate duplicates Z: 42 63.051 2.321 0.892 0.678 0.976 0.732 C 1.951 46 residues pruned to eliminate duplicates Z: 20 45.900 2.246 0.872 0.869 1.000 0.789 CB 1.829 20 residues pruned to eliminate duplicates Z: 31 50.960 2.222 0.960 0.691 0.967 0.667 C 1.856 31 residues pruned to eliminate duplicates Z: 23 42.225 2.147 0.940 0.785 0.955 0.727 CA 1.762 23 residues pruned to eliminate duplicates Z: 22 45.018 2.075 1.012 0.887 1.000 0.810 C 1.696 22 residues pruned to eliminate duplicates Z: 29 51.675 2.287 0.879 0.754 0.964 0.679 C 1.880 29 residues pruned to eliminate duplicates Z: 43 76.032 2.318 1.117 0.825 0.952 0.786 C 1.894 71 residues pruned to eliminate duplicates Z: 18 47.566 2.158 1.182 0.895 1.000 0.706 CB 1.757 18 residues pruned to eliminate duplicates Z: 43 82.999 2.344 1.231 0.827 0.976 0.810 C 1.891 43 residues pruned to eliminate duplicates Z: 24 68.048 2.502 0.998 0.890 1.000 0.826 C 2.043 24 residues pruned to eliminate duplicates Z: 43 78.407 2.337 1.059 0.836 1.000 0.905 CB 1.882 43 residues pruned to eliminate duplicates Z: 26 61.723 2.382 1.194 0.834 0.920 0.800 C 1.925 26 residues pruned to eliminate duplicates Z: 25 72.586 2.454 1.342 0.894 0.958 0.875 C 1.929 25 residues pruned to eliminate duplicates Z: 26 68.839 2.411 1.196 0.850 1.000 0.880 C 1.927 26 residues pruned to eliminate duplicates Z: 25 70.703 2.454 1.234 0.841 1.000 0.792 C 1.963 25 residues pruned to eliminate duplicates Z: 27 59.535 2.326 1.050 0.813 1.000 0.885 C 1.865 27 residues pruned to eliminate duplicates Z: 27 58.602 2.382 1.212 0.783 0.923 0.731 C 1.842 27 residues pruned to eliminate duplicates Z: 41 70.159 2.260 1.152 0.817 0.950 0.775 CB 1.823 41 residues pruned to eliminate duplicates Z: 25 66.498 2.421 1.351 0.836 0.917 0.750 C 1.947 25 residues pruned to eliminate duplicates Z: 25 75.907 2.484 1.370 0.893 0.958 0.833 C 1.971 25 residues pruned to eliminate duplicates Z: 25 73.424 2.461 1.376 0.878 0.958 0.875 C 1.941 25 residues pruned to eliminate duplicates Z: 26 65.682 2.416 1.400 0.815 0.920 0.880 C 1.872 26 residues pruned to eliminate duplicates Z: 25 72.539 2.467 1.402 0.845 0.958 0.875 C 1.939 25 residues pruned to eliminate duplicates Z: 26 67.936 2.389 1.488 0.850 0.920 0.760 C 1.840 26 residues pruned to eliminate duplicates Z: 24 83.401 2.500 1.608 0.891 1.000 0.783 C 1.918 24 residues pruned to eliminate duplicates Z: 25 83.708 2.441 1.591 0.905 1.000 0.750 C 1.923 25 residues pruned to eliminate duplicates Z: 24 82.850 2.496 1.535 0.917 1.000 0.913 C 1.927 24 residues pruned to eliminate duplicates Z: 25 80.052 2.472 1.563 0.892 0.958 0.792 C 1.933 25 residues pruned to eliminate duplicates Z: 24 83.313 2.483 1.604 0.886 1.000 0.783 C 1.939 24 residues pruned to eliminate duplicates Z: 25 73.924 2.438 1.481 0.838 0.958 0.833 C 1.944 25 residues pruned to eliminate duplicates Z: 18 34.811 2.333 0.910 0.572 0.941 0.765 CA 1.878 Z: 6 5.466 1.640 0.506 0.363 1.000 0.600 N 1.146 6 residues pruned to eliminate duplicates Z: 42 53.900 2.272 0.991 0.656 0.878 0.634 CB 1.833 60 residues pruned to eliminate duplicates Z: 18 39.698 2.365 1.040 0.599 0.941 0.765 CB 1.929 Z: 7 9.112 1.663 1.098 0.495 1.000 0.500 N 1.072 7 residues pruned to eliminate duplicates Z: 14 30.035 2.272 1.171 0.594 0.923 0.692 C 1.672 14 residues pruned to eliminate duplicates Z: 16 23.782 2.325 0.890 0.403 0.800 0.533 CA 1.935 16 residues pruned to eliminate duplicates Z: 42 61.123 2.332 0.931 0.692 0.951 0.756 CB 1.870 60 residues pruned to eliminate duplicates Z: 17 20.389 2.264 0.741 0.471 0.750 0.562 C 1.776 Z: 8 5.605 2.041 0.374 0.347 0.714 0.429 CA 1.248 8 residues pruned to eliminate duplicates Z: 15 13.678 2.015 0.780 0.321 0.786 0.571 CB 1.580 15 residues pruned to eliminate duplicates Z: 6 7.650 1.872 0.448 0.418 1.000 0.600 CB 1.375 8 residues pruned to eliminate duplicates 185 residues left after pruning, divided into chains as follows: A: 129 B: 42 C: 14 CC for partial structure against native data = 34.18 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.409, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.463, Connect. = 0.776 for dens.mod. cycle 2 = 0.300, Contrast = 0.540, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.544, Connect. = 0.812 for dens.mod. cycle 4 = 0.300, Contrast = 0.552, Connect. = 0.816 for dens.mod. cycle 5 = 0.300, Contrast = 0.558, Connect. = 0.819 for dens.mod. cycle 6 = 0.301, Contrast = 0.564, Connect. = 0.822 for dens.mod. cycle 7 = 0.301, Contrast = 0.569, Connect. = 0.824 for dens.mod. cycle 8 = 0.301, Contrast = 0.573, Connect. = 0.826 for dens.mod. cycle 9 TimeTaking 84.18