++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 19:22:12 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: ./2oc6-1.8-parrot-mrncs/2oc6-1.8-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2oc6-1.8-parrot-mrncs/2oc6-1.8-parrot-mrncs.ins Phases from ./2oc6-1.8-parrot-mrncs/2oc6-1.8-parrot-mrncs.phi Native data from ./2oc6-1.8-parrot-mrncs/2oc6-1.8-parrot-mrncs.hkl Listing output to ./2oc6-1.8-parrot-mrncs/2oc6-1.8-parrot-mrncs.lst Phases output to ./2oc6-1.8-parrot-mrncs/2oc6-1.8-parrot-mrncs.phs Poly-Ala trace output to ./2oc6-1.8-parrot-mrncs/2oc6-1.8-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 2 1 Allowed origin shift code: 2 21417 Reflections read from file ./2oc6-1.8-parrot-mrncs/2oc6-1.8-parrot-mrncs.phi 21417 Reflections read from file ./2oc6-1.8-parrot-mrncs/2oc6-1.8-parrot-mrncs.hkl 21417 Unique data, highest resolution = 1.814 Angstroms Anisotropic scaling: intensities multiplied by 0.000235h^2 +0.000195k^2 +0.000205l^2 +0.000000kl +0.000873hl +0.000000hk 705 Reflections with d > 2.014 and 0 in range 2.014 > d > 1.814 added Density sharpening factor set to 1.03 Fourier grid = 128 x 128 x 54 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.760 = 0.300, Contrast = 0.315, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.392, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.494, Connect. = 0.790 for dens.mod. cycle 3 = 0.300, Contrast = 0.521, Connect. = 0.799 for dens.mod. cycle 4 = 0.300, Contrast = 0.536, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.546, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.552, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.557, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.560, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.562, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1323 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 335 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 35.090 2.080 1.073 0.849 0.950 0.750 CB 1.420 B: 19 38.870 2.065 0.996 0.918 1.000 0.722 CA 1.567 C: 18 37.614 2.083 1.107 0.933 1.000 0.706 CB 1.450 18 residues pruned to eliminate duplicates D: 19 38.014 2.054 1.093 0.928 1.000 0.889 CB 1.460 21 residues pruned to eliminate duplicates E: 17 37.025 2.177 0.971 0.831 1.000 0.625 CB 1.621 F: 18 39.012 2.169 1.074 0.862 1.000 0.588 CB 1.544 17 residues pruned to eliminate duplicates G: 18 32.276 2.147 0.787 0.823 1.000 0.706 CB 1.542 18 residues pruned to eliminate duplicates H: 19 31.073 2.063 0.693 0.933 0.944 0.833 CB 1.549 19 residues pruned to eliminate duplicates I: 18 33.319 2.143 0.912 0.849 0.941 0.765 CB 1.554 18 residues pruned to eliminate duplicates J: 17 39.097 2.163 1.105 0.850 1.000 0.812 CB 1.590 17 residues pruned to eliminate duplicates K: 17 15.039 1.836 0.406 0.815 0.938 0.688 CB 1.182 L: 17 33.440 2.096 0.877 0.924 1.000 0.938 CB 1.492 17 residues pruned to eliminate duplicates M: 20 29.500 2.042 0.965 0.766 1.000 0.684 CB 1.332 N: 18 36.155 2.151 1.123 0.934 0.941 0.765 CB 1.422 18 residues pruned to eliminate duplicates O: 16 17.987 1.836 0.538 0.836 0.867 0.600 CB 1.420 17 residues pruned to eliminate duplicates P: 18 39.086 2.069 1.082 0.942 1.000 0.824 CA 1.526 19 residues pruned to eliminate duplicates Q: 17 36.770 2.167 0.971 0.952 1.000 1.000 CB 1.482 17 residues pruned to eliminate duplicates R: 19 40.702 2.135 1.259 0.845 1.000 0.833 CB 1.479 20 residues pruned to eliminate duplicates S: 18 37.851 2.156 0.967 0.859 1.000 0.706 CB 1.593 18 residues pruned to eliminate duplicates T: 17 17.892 1.855 0.642 0.814 0.875 0.562 CB 1.277 17 residues pruned to eliminate duplicates U: 15 16.717 1.936 0.686 0.843 0.786 0.500 CB 1.297 V: 17 35.723 2.121 1.001 0.935 1.000 0.875 CB 1.466 17 residues pruned to eliminate duplicates W: 18 34.694 2.058 0.956 0.944 1.000 0.765 CB 1.447 18 residues pruned to eliminate duplicates X: 17 33.218 2.173 0.930 0.848 0.938 0.750 CB 1.567 17 residues pruned to eliminate duplicates Y: 18 39.080 2.133 1.087 0.831 1.000 0.882 CB 1.599 19 residues pruned to eliminate duplicates Z: 19 36.351 2.057 1.031 0.902 0.944 0.889 CA 1.549 19 residues pruned to eliminate duplicates Z: 21 29.270 1.937 0.798 0.914 0.950 0.850 CB 1.400 21 residues pruned to eliminate duplicates Z: 19 34.924 2.112 1.088 0.811 0.944 0.778 CB 1.508 19 residues pruned to eliminate duplicates Z: 17 15.760 1.821 0.402 0.836 0.938 0.625 CB 1.232 15 residues pruned to eliminate duplicates Z: 13 8.584 1.815 0.227 0.389 0.917 0.500 CB 1.366 Z: 19 39.228 2.079 1.146 0.864 1.000 0.500 CB 1.519 18 residues pruned to eliminate duplicates Z: 18 42.338 2.169 1.175 0.882 1.000 0.882 CB 1.575 18 residues pruned to eliminate duplicates Z: 18 39.939 2.087 1.041 0.952 1.000 0.824 CB 1.567 18 residues pruned to eliminate duplicates Z: 19 34.964 2.050 0.911 0.932 0.944 0.611 CB 1.555 19 residues pruned to eliminate duplicates Z: 18 37.328 2.165 0.944 0.866 1.000 0.824 CB 1.575 18 residues pruned to eliminate duplicates Z: 20 31.887 2.038 0.962 0.799 0.947 0.421 CB 1.487 20 residues pruned to eliminate duplicates Z: 25 20.084 1.879 0.673 0.573 0.917 0.500 CB 1.325 17 residues pruned to eliminate duplicates Z: 36 21.905 1.826 0.751 0.519 0.886 0.486 CB 1.283 17 residues pruned to eliminate duplicates Z: 19 15.753 2.054 0.738 0.463 0.944 0.556 CB 1.144 12 residues pruned to eliminate duplicates Z: 13 16.279 1.989 0.946 0.444 0.917 0.583 CB 1.404 Z: 9 10.081 1.711 0.495 0.792 0.875 0.625 CB 1.232 9 residues pruned to eliminate duplicates Z: 35 30.430 2.068 0.903 0.565 0.853 0.647 CB 1.460 38 residues pruned to eliminate duplicates Z: 17 41.122 2.179 1.181 0.852 1.000 0.750 CB 1.600 17 residues pruned to eliminate duplicates Z: 30 21.257 1.955 0.897 0.442 0.862 0.655 CB 1.310 22 residues pruned to eliminate duplicates Z: 21 18.605 1.982 0.901 0.410 0.850 0.550 CB 1.428 13 residues pruned to eliminate duplicates Z: 47 38.254 1.974 0.899 0.655 0.957 0.630 CB 1.362 38 residues pruned to eliminate duplicates Z: 21 28.591 1.973 0.633 0.941 1.000 0.800 CB 1.378 21 residues pruned to eliminate duplicates Z: 7 12.390 2.004 0.713 0.556 1.000 0.667 CB 1.395 7 residues pruned to eliminate duplicates Z: 17 39.557 2.164 1.082 0.868 1.000 0.875 CB 1.605 17 residues pruned to eliminate duplicates Z: 18 38.047 2.146 1.074 0.941 1.000 0.765 CB 1.438 18 residues pruned to eliminate duplicates Z: 18 38.135 2.188 0.988 0.833 1.000 0.765 CB 1.595 18 residues pruned to eliminate duplicates Z: 18 31.276 2.118 0.847 0.827 0.941 0.706 CB 1.553 18 residues pruned to eliminate duplicates Z: 7 4.471 1.845 0.004 0.563 0.833 0.500 CB 1.112 6 residues pruned to eliminate duplicates Z: 8 15.867 2.115 0.307 0.913 1.000 1.000 CB 1.535 8 residues pruned to eliminate duplicates Z: 21 34.056 2.039 1.084 0.859 1.000 0.550 CB 1.319 21 residues pruned to eliminate duplicates Z: 21 29.836 1.948 0.721 0.879 1.000 0.800 CA 1.443 21 residues pruned to eliminate duplicates Z: 38 30.513 1.998 0.899 0.557 0.919 0.730 CB 1.361 35 residues pruned to eliminate duplicates Z: 29 21.631 1.931 0.635 0.558 0.893 0.679 CB 1.371 31 residues pruned to eliminate duplicates Z: 18 33.426 2.068 0.828 0.952 1.000 0.941 CB 1.477 18 residues pruned to eliminate duplicates Z: 20 39.283 2.037 1.010 0.942 1.000 0.737 CB 1.526 20 residues pruned to eliminate duplicates Z: 52 37.025 1.961 0.917 0.611 0.902 0.627 CB 1.376 52 residues pruned to eliminate duplicates Z: 37 33.637 2.022 0.925 0.594 0.944 0.722 CB 1.393 37 residues pruned to eliminate duplicates Z: 16 19.413 1.829 0.775 0.860 0.933 0.733 CB 1.216 16 residues pruned to eliminate duplicates Z: 18 39.632 2.135 1.148 0.843 1.000 0.706 CB 1.561 18 residues pruned to eliminate duplicates Z: 18 40.835 2.157 1.157 0.861 1.000 0.765 CB 1.564 18 residues pruned to eliminate duplicates Z: 19 35.756 2.046 0.882 0.944 1.000 0.944 CA 1.516 19 residues pruned to eliminate duplicates Z: 8 5.385 1.708 0.229 0.450 0.714 0.714 CB 1.429 8 residues pruned to eliminate duplicates Z: 15 18.033 1.950 0.556 0.845 0.857 0.643 CB 1.378 15 residues pruned to eliminate duplicates Z: 81 37.125 1.975 0.789 0.483 0.887 0.588 CB 1.347 81 residues pruned to eliminate duplicates Z: 13 21.174 2.012 0.711 0.801 0.917 0.667 CB 1.488 13 residues pruned to eliminate duplicates Z: 18 32.308 2.121 0.959 0.931 0.941 0.824 CB 1.400 18 residues pruned to eliminate duplicates Z: 15 20.438 1.966 0.628 0.821 0.929 0.714 CB 1.391 15 residues pruned to eliminate duplicates Z: 18 34.223 2.178 0.752 0.849 1.000 0.706 CB 1.613 18 residues pruned to eliminate duplicates Z: 15 15.421 1.936 1.004 0.452 1.000 0.786 CB 1.116 15 residues pruned to eliminate duplicates Z: 8 10.796 1.895 0.267 0.854 1.000 0.857 CB 1.256 8 residues pruned to eliminate duplicates Z: 14 21.394 1.985 0.770 0.853 0.846 0.615 CB 1.475 14 residues pruned to eliminate duplicates Z: 17 43.233 2.178 1.233 0.864 1.000 0.812 CB 1.629 17 residues pruned to eliminate duplicates Z: 7 3.352 1.605 0.118 0.404 0.667 0.500 CB 1.265 Z: 66 29.833 1.938 0.812 0.488 0.846 0.523 CB 1.260 66 residues pruned to eliminate duplicates Z: 19 35.563 2.027 1.077 0.932 1.000 0.833 CB 1.390 19 residues pruned to eliminate duplicates Z: 37 31.773 2.004 0.893 0.599 0.944 0.611 CB 1.345 37 residues pruned to eliminate duplicates Z: 15 20.934 1.964 0.672 0.816 0.929 0.571 CB 1.394 15 residues pruned to eliminate duplicates Z: 18 39.915 2.174 1.284 0.863 0.941 0.529 CB 1.520 18 residues pruned to eliminate duplicates Z: 15 17.617 1.974 0.486 0.819 0.857 0.571 CB 1.420 15 residues pruned to eliminate duplicates Z: 27 22.516 1.993 0.778 0.476 0.885 0.538 CA 1.443 27 residues pruned to eliminate duplicates Z: 14 18.594 1.900 0.772 0.749 0.923 0.538 CB 1.328 14 residues pruned to eliminate duplicates Z: 16 13.620 1.798 0.776 0.864 0.667 0.467 CB 1.211 16 residues pruned to eliminate duplicates Z: 18 40.089 2.166 1.166 0.854 1.000 0.765 CB 1.531 18 residues pruned to eliminate duplicates Z: 11 6.736 1.882 0.089 0.444 0.800 0.500 CB 1.375 11 residues pruned to eliminate duplicates Z: 19 30.956 2.101 0.923 0.797 0.944 0.778 CB 1.474 19 residues pruned to eliminate duplicates Z: 36 33.503 2.068 0.997 0.589 0.943 0.657 CB 1.335 36 residues pruned to eliminate duplicates Z: 19 37.393 2.065 1.045 0.928 1.000 0.889 CB 1.461 19 residues pruned to eliminate duplicates Z: 15 15.452 1.874 0.658 0.820 0.714 0.571 CB 1.410 15 residues pruned to eliminate duplicates Z: 15 21.476 1.986 0.663 0.805 0.929 0.786 CB 1.435 15 residues pruned to eliminate duplicates Z: 15 22.109 1.968 0.635 0.814 0.929 0.571 CB 1.505 15 residues pruned to eliminate duplicates Z: 19 42.873 2.053 1.197 0.963 1.000 0.889 CB 1.532 19 residues pruned to eliminate duplicates Z: 20 16.353 1.925 0.816 0.403 0.895 0.474 CA 1.329 20 residues pruned to eliminate duplicates Z: 28 35.673 2.058 1.089 0.636 1.000 0.630 CB 1.406 22 residues pruned to eliminate duplicates Z: 18 40.874 2.160 1.074 0.857 1.000 0.824 CB 1.631 18 residues pruned to eliminate duplicates Z: 14 19.168 1.947 0.679 0.821 0.923 0.615 CB 1.334 14 residues pruned to eliminate duplicates Z: 16 16.714 1.842 0.593 0.756 0.867 0.667 CB 1.352 16 residues pruned to eliminate duplicates Z: 47 37.127 1.982 0.919 0.608 0.957 0.739 CB 1.358 48 residues pruned to eliminate duplicates Z: 15 19.403 1.939 0.384 0.838 1.000 0.786 CB 1.444 15 residues pruned to eliminate duplicates Z: 9 8.800 1.701 0.395 0.844 0.875 0.750 CB 1.115 Z: 17 35.058 2.152 1.031 0.833 0.938 0.750 CB 1.605 17 residues pruned to eliminate duplicates Z: 35 32.135 2.075 0.950 0.567 0.912 0.647 CB 1.400 35 residues pruned to eliminate duplicates Z: 11 8.208 1.392 0.429 0.813 0.900 0.600 CA 1.105 11 residues pruned to eliminate duplicates Z: 16 19.207 1.870 0.841 0.734 0.867 0.467 CB 1.347 16 residues pruned to eliminate duplicates Z: 18 35.076 2.063 1.073 0.944 1.000 0.588 CB 1.377 18 residues pruned to eliminate duplicates Z: 54 40.931 2.029 0.939 0.610 0.943 0.717 CB 1.365 44 residues pruned to eliminate duplicates Z: 10 12.484 1.908 0.728 0.515 0.889 0.667 CB 1.399 10 residues pruned to eliminate duplicates Z: 25 19.630 1.791 0.852 0.615 0.917 0.583 CB 1.182 25 residues pruned to eliminate duplicates Z: 17 42.702 2.170 1.250 0.948 1.000 0.812 CB 1.509 19 residues pruned to eliminate duplicates Z: 19 20.384 1.999 0.870 0.501 0.889 0.667 CA 1.444 19 residues pruned to eliminate duplicates Z: 11 8.080 1.643 0.765 0.457 0.800 0.500 CA 1.152 11 residues pruned to eliminate duplicates Z: 40 24.435 1.972 0.700 0.484 0.872 0.538 CB 1.361 33 residues pruned to eliminate duplicates Z: 47 37.055 1.920 0.966 0.636 0.935 0.630 CB 1.364 47 residues pruned to eliminate duplicates Z: 18 31.100 2.123 0.771 0.928 1.000 0.882 CB 1.405 18 residues pruned to eliminate duplicates Z: 54 37.452 2.010 0.834 0.596 0.962 0.736 CB 1.323 54 residues pruned to eliminate duplicates Z: 15 11.778 1.850 0.537 0.554 0.786 0.643 CB 1.337 15 residues pruned to eliminate duplicates Z: 49 40.216 1.981 0.905 0.652 0.979 0.667 CB 1.363 49 residues pruned to eliminate duplicates Z: 15 33.081 2.065 1.010 0.930 1.000 0.857 CB 1.489 14 residues pruned to eliminate duplicates Z: 20 29.643 2.006 0.607 0.938 1.000 0.842 CA 1.467 20 residues pruned to eliminate duplicates Z: 52 22.662 1.881 0.695 0.485 0.882 0.549 CB 1.146 52 residues pruned to eliminate duplicates Z: 10 12.275 1.549 0.825 0.856 0.889 0.667 CA 1.201 10 residues pruned to eliminate duplicates Z: 19 41.224 2.057 1.122 0.941 1.000 0.833 CA 1.545 19 residues pruned to eliminate duplicates Z: 19 32.523 2.025 0.737 0.937 1.000 0.944 CA 1.517 19 residues pruned to eliminate duplicates Z: 19 35.173 1.989 1.082 0.930 0.944 0.444 CB 1.482 19 residues pruned to eliminate duplicates Z: 18 30.722 2.043 0.689 0.945 1.000 0.941 CB 1.495 18 residues pruned to eliminate duplicates Z: 11 7.355 1.477 0.005 0.882 1.000 0.900 CA 1.134 11 residues pruned to eliminate duplicates Z: 8 24.257 2.077 1.083 0.903 1.000 0.571 CB 1.510 8 residues pruned to eliminate duplicates Z: 10 4.662 1.703 0.416 0.223 0.667 0.222 CB 1.336 10 residues pruned to eliminate duplicates Z: 33 29.178 2.029 0.811 0.635 0.938 0.781 CB 1.319 33 residues pruned to eliminate duplicates Z: 13 22.454 1.951 1.148 0.902 0.917 0.667 CB 1.203 12 residues pruned to eliminate duplicates Z: 16 16.275 1.898 0.545 0.780 0.867 0.533 CB 1.292 16 residues pruned to eliminate duplicates Z: 8 10.576 2.020 0.399 0.598 0.857 0.714 CA 1.504 8 residues pruned to eliminate duplicates Z: 18 37.959 2.171 1.239 0.852 0.882 0.765 CB 1.587 18 residues pruned to eliminate duplicates Z: 15 33.436 2.015 1.143 0.868 1.000 0.429 CB 1.513 15 residues pruned to eliminate duplicates Z: 9 8.097 1.723 0.307 0.848 0.875 0.750 CB 1.077 9 residues pruned to eliminate duplicates Z: 10 6.822 1.505 0.138 0.804 0.889 0.667 CB 1.146 10 residues pruned to eliminate duplicates Z: 11 10.232 1.783 0.813 0.366 0.900 0.300 CA 1.284 Z: 20 32.721 1.966 0.897 0.898 1.000 0.895 CA 1.440 18 residues pruned to eliminate duplicates Z: 17 41.356 2.164 1.181 0.955 1.000 1.000 CB 1.506 17 residues pruned to eliminate duplicates Z: 16 18.600 1.864 0.606 0.793 0.867 0.400 CB 1.431 16 residues pruned to eliminate duplicates Z: 19 32.624 2.025 0.910 0.887 0.944 0.611 CB 1.518 19 residues pruned to eliminate duplicates Z: 18 34.709 2.141 0.858 0.859 1.000 0.941 CB 1.557 18 residues pruned to eliminate duplicates Z: 18 34.692 2.150 0.874 0.939 1.000 0.941 CB 1.451 18 residues pruned to eliminate duplicates Z: 12 14.693 1.940 1.033 0.456 0.909 0.545 CA 1.292 12 residues pruned to eliminate duplicates Z: 18 39.299 2.125 1.168 0.937 1.000 0.588 CB 1.439 18 residues pruned to eliminate duplicates Z: 18 34.147 2.138 0.796 0.841 1.000 0.824 CB 1.609 18 residues pruned to eliminate duplicates Z: 19 34.974 2.063 1.045 0.922 0.944 0.667 CB 1.454 19 residues pruned to eliminate duplicates Z: 35 30.044 2.033 0.852 0.607 0.941 0.676 CB 1.314 35 residues pruned to eliminate duplicates Z: 7 7.563 1.507 0.623 0.816 0.833 0.833 O 1.150 7 residues pruned to eliminate duplicates Z: 18 36.786 2.125 1.015 0.950 1.000 1.000 CB 1.437 18 residues pruned to eliminate duplicates Z: 18 37.885 2.123 1.137 0.835 1.000 0.647 CB 1.518 18 residues pruned to eliminate duplicates Z: 10 5.474 1.478 0.583 0.719 0.778 0.556 CB 0.823 Z: 19 38.793 2.046 1.126 0.954 1.000 0.611 CB 1.445 19 residues pruned to eliminate duplicates Z: 29 14.857 1.773 0.419 0.582 0.857 0.536 CB 1.204 29 residues pruned to eliminate duplicates Z: 52 36.593 1.941 0.844 0.623 0.941 0.647 CB 1.355 52 residues pruned to eliminate duplicates Z: 15 18.667 1.880 0.635 0.852 0.929 0.500 CB 1.292 15 residues pruned to eliminate duplicates Z: 19 34.070 2.013 0.927 0.942 1.000 0.889 CA 1.436 19 residues pruned to eliminate duplicates Z: 18 36.407 2.137 0.954 0.836 1.000 0.882 CB 1.583 18 residues pruned to eliminate duplicates Z: 17 10.147 1.749 0.668 0.500 0.812 0.312 CB 1.070 17 residues pruned to eliminate duplicates Z: 54 42.670 2.004 1.041 0.591 0.962 0.642 CB 1.365 57 residues pruned to eliminate duplicates Z: 55 37.739 1.987 0.826 0.602 0.926 0.630 CB 1.387 55 residues pruned to eliminate duplicates Z: 19 41.987 2.048 1.155 0.954 1.000 0.944 CA 1.542 19 residues pruned to eliminate duplicates Z: 26 34.732 2.047 0.825 0.798 1.000 0.680 CB 1.433 26 residues pruned to eliminate duplicates Z: 17 18.452 1.862 0.556 0.795 0.938 0.750 CB 1.311 17 residues pruned to eliminate duplicates Z: 38 32.519 2.010 0.838 0.586 0.946 0.595 CB 1.410 38 residues pruned to eliminate duplicates Z: 8 9.384 1.689 0.271 0.820 0.857 0.714 CA 1.461 8 residues pruned to eliminate duplicates Z: 40 24.194 1.908 0.840 0.462 0.846 0.487 CB 1.355 40 residues pruned to eliminate duplicates Z: 29 23.136 1.893 0.884 0.504 0.964 0.679 CB 1.266 29 residues pruned to eliminate duplicates Z: 7 6.436 1.764 0.588 0.379 0.833 0.500 CA 1.281 Z: 38 30.872 1.953 0.875 0.601 0.973 0.622 CB 1.295 38 residues pruned to eliminate duplicates Z: 25 16.164 1.887 0.705 0.449 0.917 0.625 CB 1.179 25 residues pruned to eliminate duplicates Z: 7 11.776 1.950 0.627 0.637 1.000 0.833 CA 1.333 7 residues pruned to eliminate duplicates Z: 10 6.047 1.908 0.351 0.362 0.778 0.333 CB 1.166 10 residues pruned to eliminate duplicates Z: 10 10.194 1.701 0.714 0.780 0.889 0.556 CB 1.024 9 residues pruned to eliminate duplicates Z: 33 30.145 1.945 0.804 0.652 0.969 0.688 CB 1.361 33 residues pruned to eliminate duplicates Z: 28 21.664 1.972 0.549 0.637 0.852 0.519 CB 1.409 28 residues pruned to eliminate duplicates Z: 17 28.200 2.129 0.655 0.941 1.000 0.812 CB 1.389 17 residues pruned to eliminate duplicates Z: 19 32.105 2.003 0.837 0.943 1.000 0.889 CB 1.425 18 residues pruned to eliminate duplicates Z: 37 25.042 1.962 0.810 0.505 0.917 0.639 CB 1.275 37 residues pruned to eliminate duplicates Z: 15 16.359 1.902 1.016 0.528 0.786 0.714 CB 1.411 15 residues pruned to eliminate duplicates Z: 27 36.383 2.038 0.984 0.792 1.000 0.769 CB 1.365 27 residues pruned to eliminate duplicates Z: 9 20.515 2.027 0.984 0.906 0.875 0.500 CB 1.466 9 residues pruned to eliminate duplicates Z: 18 37.410 2.133 1.050 0.850 0.941 0.882 CB 1.633 18 residues pruned to eliminate duplicates Z: 19 22.238 1.893 0.683 0.703 0.944 0.722 CB 1.448 19 residues pruned to eliminate duplicates Z: 30 33.409 2.017 1.089 0.614 0.966 0.793 CB 1.370 30 residues pruned to eliminate duplicates Z: 10 7.103 1.684 0.430 0.794 0.889 0.556 CB 0.855 10 residues pruned to eliminate duplicates Z: 11 8.801 1.645 0.286 0.812 1.000 0.700 CB 1.003 11 residues pruned to eliminate duplicates Z: 9 8.008 1.743 0.250 0.772 0.875 0.375 CB 1.167 9 residues pruned to eliminate duplicates Z: 15 22.427 1.997 0.826 0.815 0.857 0.571 CB 1.458 15 residues pruned to eliminate duplicates Z: 22 9.954 1.742 0.807 0.315 0.762 0.524 CB 1.112 22 residues pruned to eliminate duplicates Z: 18 28.448 2.102 0.613 0.938 1.000 0.941 CB 1.415 18 residues pruned to eliminate duplicates Z: 40 34.936 1.945 0.896 0.650 0.949 0.718 CA 1.390 40 residues pruned to eliminate duplicates Z: 19 33.370 2.033 0.883 0.901 0.944 0.889 CB 1.552 19 residues pruned to eliminate duplicates Z: 37 28.045 2.002 0.793 0.573 0.889 0.611 CB 1.365 37 residues pruned to eliminate duplicates Z: 15 18.004 1.856 0.484 0.831 0.929 0.571 CB 1.413 15 residues pruned to eliminate duplicates Z: 10 9.094 1.668 0.622 0.789 0.889 0.667 CB 0.978 10 residues pruned to eliminate duplicates Z: 50 37.125 1.961 0.927 0.617 0.939 0.633 CB 1.338 50 residues pruned to eliminate duplicates Z: 8 8.317 1.655 0.267 0.741 1.000 0.571 CA 1.208 10 residues pruned to eliminate duplicates Z: 26 36.615 1.981 1.059 0.803 1.000 0.840 CB 1.378 26 residues pruned to eliminate duplicates Z: 16 18.715 1.815 0.655 0.864 1.000 0.533 CB 1.180 16 residues pruned to eliminate duplicates Z: 9 18.416 1.957 0.851 0.901 0.875 0.500 CA 1.466 9 residues pruned to eliminate duplicates Z: 8 3.734 1.522 0.224 0.558 1.000 0.857 CB 0.716 Z: 11 10.473 1.700 0.586 0.839 1.000 0.600 CB 0.918 10 residues pruned to eliminate duplicates Z: 69 44.383 2.034 0.839 0.568 0.941 0.632 CB 1.432 70 residues pruned to eliminate duplicates Z: 9 8.960 1.633 0.430 0.816 1.000 0.875 CB 1.031 8 residues pruned to eliminate duplicates Z: 10 4.491 1.284 0.782 0.207 0.889 0.444 N 1.041 10 residues pruned to eliminate duplicates Z: 22 19.596 1.882 0.670 0.475 0.952 0.714 CB 1.466 22 residues pruned to eliminate duplicates Z: 26 24.212 2.034 0.790 0.576 0.880 0.560 CB 1.405 26 residues pruned to eliminate duplicates Z: 36 29.535 1.896 0.759 0.661 0.971 0.714 CB 1.327 36 residues pruned to eliminate duplicates Z: 53 32.591 1.970 0.838 0.482 0.923 0.519 CB 1.378 53 residues pruned to eliminate duplicates Z: 18 37.044 2.137 0.868 0.851 1.000 0.824 CB 1.667 18 residues pruned to eliminate duplicates Z: 15 24.561 1.922 0.698 0.829 1.000 0.714 CB 1.513 15 residues pruned to eliminate duplicates Z: 21 18.085 1.854 0.621 0.583 0.850 0.600 CB 1.462 21 residues pruned to eliminate duplicates Z: 22 20.151 1.816 0.778 0.681 0.857 0.619 CB 1.345 22 residues pruned to eliminate duplicates Z: 26 37.311 2.036 1.027 0.782 1.000 0.720 CB 1.410 26 residues pruned to eliminate duplicates Z: 19 10.217 1.695 0.604 0.376 0.833 0.611 CB 1.213 19 residues pruned to eliminate duplicates Z: 17 39.147 2.089 1.273 0.930 1.000 0.500 CB 1.442 17 residues pruned to eliminate duplicates Z: 18 22.622 2.073 0.823 0.495 1.000 0.647 CB 1.459 18 residues pruned to eliminate duplicates Z: 22 15.439 1.963 0.716 0.378 0.905 0.619 CB 1.259 22 residues pruned to eliminate duplicates Z: 12 25.438 2.108 0.961 0.895 0.909 0.818 CA 1.464 12 residues pruned to eliminate duplicates Z: 6 7.587 1.781 0.572 0.641 0.800 0.600 CA 1.327 Z: 19 36.082 2.042 0.988 0.940 1.000 0.833 CB 1.455 19 residues pruned to eliminate duplicates Z: 19 20.179 1.852 0.692 0.642 0.944 0.500 CB 1.408 19 residues pruned to eliminate duplicates Z: 12 6.110 1.813 0.218 0.305 0.818 0.636 CB 1.266 12 residues pruned to eliminate duplicates Z: 17 17.008 1.844 0.677 0.804 0.875 0.750 CB 1.206 17 residues pruned to eliminate duplicates Z: 19 25.001 1.964 0.575 0.900 0.944 0.833 CA 1.441 19 residues pruned to eliminate duplicates Z: 9 8.896 1.502 0.606 0.520 1.000 0.750 O 1.278 9 residues pruned to eliminate duplicates Z: 7 3.876 1.346 0.445 0.441 1.000 0.500 N 0.864 Z: 7 7.427 1.571 0.879 0.886 1.000 1.000 CB 0.741 7 residues pruned to eliminate duplicates Z: 40 24.538 1.861 0.672 0.503 0.923 0.564 CB 1.365 40 residues pruned to eliminate duplicates Z: 7 3.182 1.442 0.371 0.489 0.667 0.667 CA 0.996 Z: 8 8.080 1.628 0.855 0.303 1.000 0.571 CA 1.259 8 residues pruned to eliminate duplicates Z: 48 35.831 1.906 0.876 0.604 0.957 0.681 CB 1.383 48 residues pruned to eliminate duplicates Z: 24 31.880 2.042 1.074 0.614 0.957 0.826 CB 1.473 24 residues pruned to eliminate duplicates Z: 15 31.097 2.061 1.252 0.911 0.929 0.643 CB 1.367 15 residues pruned to eliminate duplicates Z: 10 8.067 1.784 0.139 0.824 0.889 0.778 CB 1.125 10 residues pruned to eliminate duplicates 239 residues left after pruning, divided into chains as follows: A: 11 B: 9 C: 110 D: 109 CC for partial structure against native data = 47.47 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.382, Connect. = 0.760 for dens.mod. cycle 1 = 0.300, Contrast = 0.443, Connect. = 0.788 for dens.mod. cycle 2 = 0.300, Contrast = 0.530, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.537, Connect. = 0.810 for dens.mod. cycle 4 = 0.300, Contrast = 0.548, Connect. = 0.811 for dens.mod. cycle 5 = 0.300, Contrast = 0.551, Connect. = 0.811 for dens.mod. cycle 6 = 0.300, Contrast = 0.556, Connect. = 0.812 for dens.mod. cycle 7 = 0.300, Contrast = 0.559, Connect. = 0.813 for dens.mod. cycle 8 = 0.300, Contrast = 0.562, Connect. = 0.814 for dens.mod. cycle 9 = 0.300, Contrast = 0.563, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1366 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 338 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 36.986 2.189 0.913 0.932 1.000 0.824 CB 1.496 B: 18 47.990 2.341 1.015 0.866 1.000 0.765 CB 1.807 C: 20 27.119 2.154 0.560 0.878 0.895 0.895 CB 1.502 20 residues pruned to eliminate duplicates D: 17 48.628 2.347 1.061 0.835 1.000 0.812 CB 1.882 17 residues pruned to eliminate duplicates E: 18 47.083 2.354 0.941 0.844 1.000 0.765 CA 1.860 17 residues pruned to eliminate duplicates F: 10 13.490 1.813 0.262 0.917 1.000 1.000 CA 1.387 G: 18 31.843 2.129 0.871 0.853 0.941 0.765 CB 1.524 H: 8 12.651 1.977 0.262 0.827 1.000 0.857 CA 1.444 9 residues pruned to eliminate duplicates I: 18 46.117 2.320 1.002 0.843 1.000 0.647 CB 1.793 18 residues pruned to eliminate duplicates J: 18 37.927 2.118 1.211 0.937 1.000 0.588 CB 1.366 18 residues pruned to eliminate duplicates K: 14 19.956 2.096 0.285 0.831 1.000 0.615 CB 1.544 9 residues pruned to eliminate duplicates L: 18 46.872 2.302 0.975 0.848 1.000 0.706 CB 1.855 M: 19 44.404 2.222 0.982 0.859 1.000 0.833 CB 1.750 18 residues pruned to eliminate duplicates N: 17 51.756 2.362 1.159 0.879 1.000 0.938 CB 1.840 17 residues pruned to eliminate duplicates O: 17 50.451 2.351 1.121 0.872 1.000 0.750 CB 1.843 17 residues pruned to eliminate duplicates P: 18 52.540 2.384 1.074 0.850 1.000 0.824 CB 1.909 18 residues pruned to eliminate duplicates Q: 17 42.789 2.348 0.958 0.830 0.938 0.750 CB 1.866 17 residues pruned to eliminate duplicates R: 17 21.807 1.942 0.470 0.810 1.000 0.750 CB 1.458 14 residues pruned to eliminate duplicates S: 18 43.901 2.295 0.929 0.850 1.000 0.824 CB 1.781 18 residues pruned to eliminate duplicates T: 17 44.276 2.348 1.048 0.814 0.938 0.750 CB 1.868 17 residues pruned to eliminate duplicates U: 18 33.365 2.186 0.775 0.943 1.000 0.882 CB 1.445 18 residues pruned to eliminate duplicates V: 19 35.863 2.230 0.632 0.870 1.000 0.833 CA 1.695 19 residues pruned to eliminate duplicates W: 19 36.562 2.082 1.024 0.934 1.000 0.944 CB 1.426 19 residues pruned to eliminate duplicates X: 20 34.679 1.986 1.045 0.904 1.000 0.632 CB 1.396 20 residues pruned to eliminate duplicates Y: 40 27.117 2.087 0.715 0.576 0.897 0.615 CB 1.257 Z: 19 48.205 2.308 1.010 0.871 1.000 0.833 CA 1.787 19 residues pruned to eliminate duplicates Z: 18 39.801 2.257 0.887 0.821 1.000 0.824 CA 1.716 18 residues pruned to eliminate duplicates Z: 19 37.752 2.088 1.045 0.951 1.000 0.722 CB 1.437 18 residues pruned to eliminate duplicates Z: 19 42.067 2.252 0.899 0.850 1.000 0.889 CA 1.718 19 residues pruned to eliminate duplicates Z: 20 42.473 2.193 1.085 0.793 1.000 0.368 CB 1.648 20 residues pruned to eliminate duplicates Z: 17 19.627 1.944 0.465 0.821 0.875 0.562 CB 1.491 16 residues pruned to eliminate duplicates Z: 17 55.822 2.356 1.370 0.865 1.000 0.750 CB 1.831 17 residues pruned to eliminate duplicates Z: 110 58.168 2.127 0.768 0.581 0.936 0.587 CB 1.465 60 residues pruned to eliminate duplicates Z: 40 22.358 2.028 0.664 0.474 0.821 0.564 CB 1.327 38 residues pruned to eliminate duplicates Z: 18 44.230 2.307 0.922 0.841 1.000 0.706 CB 1.805 18 residues pruned to eliminate duplicates Z: 48 35.647 2.101 0.745 0.598 0.957 0.574 CB 1.349 48 residues pruned to eliminate duplicates Z: 18 36.076 2.218 0.936 0.943 1.000 0.941 CB 1.412 18 residues pruned to eliminate duplicates Z: 18 44.672 2.308 0.954 0.842 1.000 0.882 CA 1.790 18 residues pruned to eliminate duplicates Z: 19 35.685 2.087 0.922 0.947 1.000 0.944 CB 1.449 19 residues pruned to eliminate duplicates Z: 18 30.159 2.099 1.091 0.933 0.941 0.647 CB 1.235 18 residues pruned to eliminate duplicates Z: 18 46.655 2.360 0.885 0.851 1.000 0.824 CA 1.882 18 residues pruned to eliminate duplicates Z: 57 35.007 2.031 0.824 0.581 0.893 0.661 CB 1.308 41 residues pruned to eliminate duplicates Z: 36 42.626 2.178 0.838 0.592 1.000 0.629 CB 1.648 36 residues pruned to eliminate duplicates Z: 18 40.774 2.309 0.860 0.849 0.941 0.882 CB 1.814 19 residues pruned to eliminate duplicates Z: 9 10.508 1.763 0.236 0.834 1.000 0.625 CB 1.278 9 residues pruned to eliminate duplicates Z: 18 36.301 2.134 0.992 0.946 1.000 0.706 CB 1.432 18 residues pruned to eliminate duplicates Z: 39 21.255 2.052 0.576 0.474 0.842 0.368 CB 1.299 39 residues pruned to eliminate duplicates Z: 17 50.527 2.348 1.101 0.875 1.000 0.875 CB 1.862 17 residues pruned to eliminate duplicates Z: 14 16.838 2.088 0.466 0.829 0.846 0.692 CB 1.357 14 residues pruned to eliminate duplicates Z: 19 41.719 2.267 0.847 0.850 1.000 0.778 CA 1.740 19 residues pruned to eliminate duplicates Z: 16 19.076 1.972 0.725 0.831 0.933 0.733 CB 1.165 16 residues pruned to eliminate duplicates Z: 19 35.220 2.079 1.017 0.925 1.000 0.722 CB 1.389 19 residues pruned to eliminate duplicates Z: 18 45.682 2.135 1.372 0.955 1.000 0.941 CB 1.504 19 residues pruned to eliminate duplicates Z: 14 17.213 2.060 0.507 0.806 0.769 0.615 CB 1.531 14 residues pruned to eliminate duplicates Z: 6 8.937 2.056 0.343 0.659 0.800 0.800 CB 1.562 Z: 68 38.824 2.076 0.681 0.597 0.925 0.597 CB 1.338 68 residues pruned to eliminate duplicates Z: 36 40.431 2.189 0.833 0.605 0.943 0.800 CB 1.635 24 residues pruned to eliminate duplicates Z: 36 43.228 2.190 0.829 0.607 1.000 0.771 CB 1.648 36 residues pruned to eliminate duplicates Z: 55 32.650 2.123 0.464 0.517 0.889 0.630 CB 1.582 55 residues pruned to eliminate duplicates Z: 48 38.485 2.069 0.795 0.602 0.936 0.702 CB 1.466 48 residues pruned to eliminate duplicates Z: 22 29.724 2.071 0.727 0.833 0.952 0.667 CB 1.428 22 residues pruned to eliminate duplicates Z: 17 46.047 2.313 0.981 0.896 1.000 0.875 CB 1.799 17 residues pruned to eliminate duplicates Z: 19 28.065 2.051 0.573 0.943 1.000 0.944 CB 1.421 19 residues pruned to eliminate duplicates Z: 19 38.509 2.231 0.805 0.852 1.000 0.778 CA 1.668 19 residues pruned to eliminate duplicates Z: 17 39.152 2.159 1.190 0.942 1.000 0.562 CB 1.436 17 residues pruned to eliminate duplicates Z: 70 46.108 2.089 0.822 0.630 0.971 0.638 CB 1.330 68 residues pruned to eliminate duplicates Z: 7 8.072 1.910 0.330 0.586 0.833 0.667 CB 1.433 7 residues pruned to eliminate duplicates Z: 37 38.226 2.160 0.753 0.607 0.972 0.778 CB 1.564 37 residues pruned to eliminate duplicates Z: 37 40.063 2.184 0.793 0.539 0.944 0.556 CB 1.736 37 residues pruned to eliminate duplicates Z: 18 15.400 1.926 0.403 0.742 0.882 0.529 CB 1.261 18 residues pruned to eliminate duplicates Z: 50 35.487 2.046 0.832 0.599 0.939 0.673 CB 1.311 51 residues pruned to eliminate duplicates Z: 20 35.186 2.126 0.875 0.941 0.947 0.789 CB 1.483 20 residues pruned to eliminate duplicates Z: 112 51.817 2.070 0.700 0.589 0.901 0.613 CB 1.424 112 residues pruned to eliminate duplicates Z: 17 20.599 1.891 0.517 0.781 0.938 0.625 CB 1.495 17 residues pruned to eliminate duplicates Z: 7 6.809 1.861 0.159 0.613 0.833 0.667 CB 1.389 7 residues pruned to eliminate duplicates Z: 19 39.053 2.090 1.056 0.941 1.000 0.833 CB 1.487 19 residues pruned to eliminate duplicates Z: 15 22.567 2.094 0.471 0.818 0.929 0.643 CB 1.600 15 residues pruned to eliminate duplicates Z: 49 33.603 2.059 0.784 0.568 0.896 0.604 CB 1.381 49 residues pruned to eliminate duplicates Z: 37 31.393 1.956 0.873 0.653 0.972 0.667 CB 1.275 37 residues pruned to eliminate duplicates Z: 49 37.620 2.056 0.824 0.612 0.958 0.646 CB 1.359 49 residues pruned to eliminate duplicates Z: 15 19.432 2.060 0.417 0.779 0.929 0.643 CB 1.498 15 residues pruned to eliminate duplicates Z: 13 24.842 2.064 0.777 0.765 0.917 0.500 CB 1.686 13 residues pruned to eliminate duplicates Z: 6 4.176 1.515 0.440 0.622 0.800 0.600 CA 0.954 6 residues pruned to eliminate duplicates Z: 21 33.257 2.173 0.755 0.845 1.000 0.700 CB 1.450 21 residues pruned to eliminate duplicates Z: 16 17.683 2.024 0.453 0.795 0.867 0.667 CB 1.383 16 residues pruned to eliminate duplicates Z: 49 41.573 2.063 0.903 0.651 0.979 0.604 CB 1.356 49 residues pruned to eliminate duplicates Z: 18 35.547 2.203 0.886 0.915 1.000 0.706 CB 1.467 18 residues pruned to eliminate duplicates Z: 39 29.156 2.124 0.576 0.562 0.921 0.658 CB 1.444 39 residues pruned to eliminate duplicates Z: 28 14.293 1.857 0.488 0.441 0.741 0.519 CB 1.428 28 residues pruned to eliminate duplicates Z: 19 33.352 2.193 0.742 0.940 0.944 0.833 CB 1.512 19 residues pruned to eliminate duplicates Z: 75 39.954 2.067 0.593 0.568 0.946 0.649 CB 1.395 75 residues pruned to eliminate duplicates Z: 57 43.460 2.142 0.739 0.593 0.964 0.714 CB 1.480 57 residues pruned to eliminate duplicates Z: 17 21.147 1.878 0.659 0.834 1.000 0.625 CB 1.272 17 residues pruned to eliminate duplicates Z: 56 40.794 2.098 0.785 0.598 0.945 0.691 CB 1.415 56 residues pruned to eliminate duplicates Z: 18 42.742 2.263 0.962 0.848 1.000 0.765 CB 1.733 18 residues pruned to eliminate duplicates Z: 16 17.078 1.998 0.324 0.773 0.933 0.800 CB 1.403 16 residues pruned to eliminate duplicates Z: 39 39.571 2.105 0.875 0.567 0.974 0.737 CB 1.566 39 residues pruned to eliminate duplicates Z: 75 41.701 2.086 0.672 0.590 0.932 0.595 CB 1.368 75 residues pruned to eliminate duplicates Z: 35 44.393 2.216 0.733 0.649 1.000 0.765 CB 1.725 35 residues pruned to eliminate duplicates Z: 15 8.533 1.933 0.526 0.541 0.857 0.571 CB 0.867 15 residues pruned to eliminate duplicates Z: 43 30.662 2.054 0.761 0.610 0.905 0.643 CB 1.303 43 residues pruned to eliminate duplicates Z: 18 24.192 2.028 0.448 0.937 1.000 0.941 CB 1.391 18 residues pruned to eliminate duplicates Z: 18 33.207 2.121 0.984 0.869 0.941 0.471 CB 1.486 18 residues pruned to eliminate duplicates Z: 45 24.371 1.921 0.807 0.459 0.864 0.591 CB 1.278 45 residues pruned to eliminate duplicates Z: 23 29.380 2.107 0.653 0.850 0.909 0.773 CB 1.466 23 residues pruned to eliminate duplicates Z: 17 36.697 2.228 0.788 0.896 0.938 0.688 CA 1.760 17 residues pruned to eliminate duplicates Z: 15 18.515 1.988 0.571 0.836 1.000 0.571 CB 1.186 15 residues pruned to eliminate duplicates Z: 56 40.087 2.099 0.777 0.592 0.927 0.655 CB 1.431 56 residues pruned to eliminate duplicates Z: 15 20.595 2.030 0.584 0.824 1.000 0.786 CB 1.293 15 residues pruned to eliminate duplicates Z: 15 21.756 2.018 0.693 0.794 1.000 0.500 CB 1.315 15 residues pruned to eliminate duplicates Z: 17 13.848 1.887 0.522 0.767 0.875 0.562 CB 1.087 17 residues pruned to eliminate duplicates Z: 18 41.444 2.293 0.773 0.860 1.000 0.882 CB 1.818 18 residues pruned to eliminate duplicates Z: 14 18.934 2.063 0.420 0.857 0.923 0.615 CB 1.431 14 residues pruned to eliminate duplicates Z: 16 22.812 1.986 0.755 0.842 1.000 0.600 CB 1.258 16 residues pruned to eliminate duplicates Z: 19 44.276 2.308 0.874 0.863 1.000 0.778 CB 1.770 19 residues pruned to eliminate duplicates Z: 17 20.618 1.943 0.710 0.758 0.875 0.438 CB 1.409 17 residues pruned to eliminate duplicates Z: 37 33.748 2.186 0.542 0.550 0.917 0.639 CB 1.735 37 residues pruned to eliminate duplicates Z: 37 21.088 1.913 0.570 0.574 0.917 0.667 CB 1.189 39 residues pruned to eliminate duplicates Z: 8 12.241 1.882 0.554 0.587 1.000 0.714 CB 1.455 8 residues pruned to eliminate duplicates Z: 15 22.862 2.156 0.493 0.818 0.929 0.643 CB 1.551 15 residues pruned to eliminate duplicates Z: 18 33.396 2.125 0.867 0.930 1.000 0.941 CB 1.428 18 residues pruned to eliminate duplicates Z: 18 37.451 2.129 0.999 0.944 1.000 0.882 CB 1.478 18 residues pruned to eliminate duplicates Z: 17 16.480 1.906 0.424 0.770 0.875 0.625 CB 1.366 17 residues pruned to eliminate duplicates Z: 6 2.648 1.416 0.216 0.298 1.000 0.600 CB 0.862 Z: 59 41.123 2.068 0.876 0.580 0.948 0.655 CB 1.359 59 residues pruned to eliminate duplicates Z: 37 35.158 2.139 0.639 0.558 0.944 0.667 CB 1.673 37 residues pruned to eliminate duplicates Z: 18 47.332 2.312 0.986 0.860 1.000 0.882 CB 1.839 18 residues pruned to eliminate duplicates Z: 72 46.562 2.097 0.808 0.593 0.944 0.676 CB 1.412 72 residues pruned to eliminate duplicates Z: 37 33.494 2.034 0.836 0.662 0.917 0.667 CB 1.403 37 residues pruned to eliminate duplicates Z: 55 41.763 2.130 0.641 0.547 0.926 0.574 CB 1.678 55 residues pruned to eliminate duplicates Z: 36 36.901 2.151 0.819 0.599 0.886 0.657 CB 1.638 36 residues pruned to eliminate duplicates Z: 36 38.794 2.082 0.911 0.694 0.971 0.800 CB 1.421 36 residues pruned to eliminate duplicates Z: 28 32.014 1.987 0.960 0.769 0.963 0.519 CB 1.294 28 residues pruned to eliminate duplicates Z: 39 24.297 2.008 0.682 0.439 0.842 0.474 CB 1.476 39 residues pruned to eliminate duplicates Z: 19 36.428 2.185 0.780 0.940 1.000 0.944 CB 1.533 19 residues pruned to eliminate duplicates Z: 19 37.010 2.078 1.044 0.953 1.000 1.000 CB 1.413 19 residues pruned to eliminate duplicates Z: 42 21.774 2.013 0.555 0.527 0.854 0.488 CB 1.240 42 residues pruned to eliminate duplicates Z: 15 20.091 2.003 0.745 0.789 0.929 0.500 CB 1.283 15 residues pruned to eliminate duplicates Z: 16 20.567 1.959 0.413 0.797 0.933 0.600 CB 1.585 16 residues pruned to eliminate duplicates Z: 7 7.506 1.890 -0.005 0.708 1.000 0.667 CA 1.349 13 residues pruned to eliminate duplicates Z: 20 25.994 1.935 0.652 0.930 1.000 0.895 CB 1.304 20 residues pruned to eliminate duplicates Z: 11 9.864 1.795 0.384 0.848 1.000 0.800 CB 0.931 Z: 35 39.499 2.187 0.746 0.601 0.941 0.794 CB 1.712 35 residues pruned to eliminate duplicates Z: 18 46.895 2.274 1.140 0.911 0.941 0.588 CB 1.760 18 residues pruned to eliminate duplicates Z: 10 12.120 1.734 0.759 0.836 0.889 0.778 CB 1.116 Z: 53 32.636 2.057 0.624 0.611 0.923 0.596 CB 1.321 53 residues pruned to eliminate duplicates Z: 15 19.263 2.013 0.752 0.845 0.857 0.357 CB 1.266 15 residues pruned to eliminate duplicates Z: 25 21.859 1.897 0.986 0.406 0.917 0.458 CB 1.426 25 residues pruned to eliminate duplicates Z: 56 37.938 2.070 0.824 0.604 0.891 0.582 CB 1.377 56 residues pruned to eliminate duplicates Z: 58 37.841 2.051 0.845 0.566 0.930 0.596 CB 1.335 58 residues pruned to eliminate duplicates Z: 11 11.336 1.714 0.357 0.838 1.000 0.800 CB 1.152 11 residues pruned to eliminate duplicates Z: 19 38.018 2.203 0.860 0.810 1.000 0.722 CB 1.669 19 residues pruned to eliminate duplicates Z: 6 2.731 1.616 1.008 0.445 0.800 0.600 CB 0.498 6 residues pruned to eliminate duplicates Z: 7 7.033 1.861 0.160 0.810 0.833 0.667 CB 1.218 7 residues pruned to eliminate duplicates Z: 7 16.031 2.170 0.822 0.849 0.833 0.833 CB 1.472 7 residues pruned to eliminate duplicates Z: 9 7.824 1.724 0.484 0.823 0.875 0.625 CB 0.935 9 residues pruned to eliminate duplicates Z: 8 8.945 1.904 0.512 0.826 0.714 0.571 CB 1.240 8 residues pruned to eliminate duplicates Z: 9 6.443 1.683 0.312 0.428 0.875 0.375 N 1.270 9 residues pruned to eliminate duplicates Z: 16 16.215 2.036 0.607 0.385 0.867 0.533 CB 1.669 11 residues pruned to eliminate duplicates Z: 54 39.675 2.109 0.837 0.610 0.962 0.679 CB 1.317 54 residues pruned to eliminate duplicates Z: 38 39.215 2.187 0.693 0.585 0.973 0.730 CB 1.650 37 residues pruned to eliminate duplicates Z: 13 44.918 2.423 1.022 0.927 1.000 0.833 CB 1.855 13 residues pruned to eliminate duplicates Z: 12 8.365 1.823 0.361 0.459 0.909 0.636 CB 1.166 12 residues pruned to eliminate duplicates Z: 9 11.928 1.701 0.615 0.903 1.000 0.875 CB 1.094 9 residues pruned to eliminate duplicates Z: 54 37.763 2.106 0.692 0.620 0.906 0.566 CB 1.435 54 residues pruned to eliminate duplicates Z: 28 32.192 1.978 0.962 0.777 1.000 0.481 CB 1.250 28 residues pruned to eliminate duplicates Z: 19 37.740 2.156 0.922 0.946 1.000 0.833 CB 1.484 19 residues pruned to eliminate duplicates Z: 36 36.458 2.139 0.801 0.594 0.914 0.743 CB 1.600 36 residues pruned to eliminate duplicates Z: 9 17.381 2.059 0.852 0.759 0.875 0.750 CB 1.462 9 residues pruned to eliminate duplicates Z: 7 4.267 1.542 -0.142 0.704 1.000 0.500 N 1.095 Z: 10 6.420 1.708 0.393 0.423 0.778 0.444 CB 1.253 10 residues pruned to eliminate duplicates Z: 15 22.165 2.108 0.324 0.821 1.000 0.714 CB 1.606 15 residues pruned to eliminate duplicates Z: 18 33.526 2.066 1.104 0.923 0.941 0.765 CB 1.396 18 residues pruned to eliminate duplicates Z: 20 16.984 2.147 0.817 0.521 0.842 0.684 CB 1.163 20 residues pruned to eliminate duplicates Z: 17 18.104 1.952 0.484 0.785 0.875 0.688 CB 1.390 17 residues pruned to eliminate duplicates Z: 10 11.033 1.929 0.210 0.728 0.889 0.889 CB 1.443 10 residues pruned to eliminate duplicates Z: 19 33.295 2.076 0.744 0.938 1.000 1.000 CA 1.507 19 residues pruned to eliminate duplicates Z: 36 31.151 1.988 0.775 0.667 0.943 0.657 CB 1.356 36 residues pruned to eliminate duplicates Z: 48 37.122 2.061 0.839 0.634 0.936 0.681 CB 1.346 48 residues pruned to eliminate duplicates Z: 26 36.293 2.118 0.844 0.813 1.000 0.800 CB 1.415 26 residues pruned to eliminate duplicates Z: 14 20.818 2.070 0.653 0.855 0.923 0.615 CB 1.349 14 residues pruned to eliminate duplicates Z: 8 3.230 1.677 -0.075 0.497 0.857 0.857 CB 0.920 Z: 74 44.874 2.088 0.741 0.613 0.932 0.589 CB 1.394 74 residues pruned to eliminate duplicates Z: 10 10.292 1.840 0.436 0.861 1.000 0.889 CB 0.954 10 residues pruned to eliminate duplicates Z: 9 10.251 1.906 0.314 0.824 0.875 0.625 CB 1.249 9 residues pruned to eliminate duplicates Z: 41 34.987 2.161 0.706 0.537 0.900 0.650 CB 1.609 41 residues pruned to eliminate duplicates Z: 47 36.679 2.143 0.659 0.531 0.913 0.674 CB 1.615 47 residues pruned to eliminate duplicates Z: 13 3.883 1.373 0.423 0.483 1.000 0.500 CB 0.583 Z: 8 9.547 1.651 0.862 0.775 0.857 0.571 CB 1.074 8 residues pruned to eliminate duplicates Z: 9 9.584 1.683 0.719 0.759 0.875 0.375 CB 1.063 9 residues pruned to eliminate duplicates Z: 8 20.001 1.992 0.781 0.900 1.000 0.571 CB 1.522 8 residues pruned to eliminate duplicates Z: 21 28.913 2.036 0.552 0.936 1.000 0.900 CB 1.425 21 residues pruned to eliminate duplicates Z: 7 4.904 1.636 -0.025 0.707 0.833 0.500 CB 1.248 8 residues pruned to eliminate duplicates Z: 18 41.482 2.141 1.266 0.949 1.000 0.647 CB 1.431 18 residues pruned to eliminate duplicates Z: 9 8.239 1.646 0.399 0.806 0.750 0.625 CA 1.291 9 residues pruned to eliminate duplicates Z: 34 32.063 2.041 0.816 0.676 0.970 0.697 CB 1.321 34 residues pruned to eliminate duplicates Z: 19 43.532 2.280 1.019 0.843 0.944 0.667 CA 1.757 19 residues pruned to eliminate duplicates Z: 37 32.983 2.161 0.709 0.514 0.917 0.667 CB 1.602 37 residues pruned to eliminate duplicates Z: 30 39.252 2.109 0.926 0.634 0.966 0.759 CB 1.639 30 residues pruned to eliminate duplicates Z: 6 3.401 1.158 0.481 0.851 1.000 1.000 CA 0.656 Z: 18 47.647 2.346 0.920 0.870 1.000 0.941 CB 1.872 18 residues pruned to eliminate duplicates Z: 8 4.988 1.586 -0.007 0.610 0.857 0.571 C 1.258 6 residues pruned to eliminate duplicates Z: 10 9.362 1.839 0.270 0.857 0.889 0.778 CB 1.108 10 residues pruned to eliminate duplicates Z: 9 10.165 1.731 0.736 0.364 1.000 0.750 CB 1.384 9 residues pruned to eliminate duplicates Z: 80 37.016 1.992 0.756 0.614 0.899 0.506 CB 1.190 80 residues pruned to eliminate duplicates Z: 34 30.030 1.960 0.778 0.665 0.970 0.727 CB 1.327 34 residues pruned to eliminate duplicates Z: 18 36.074 2.114 0.985 0.938 1.000 0.882 CB 1.450 18 residues pruned to eliminate duplicates Z: 38 35.677 2.017 0.833 0.670 0.973 0.730 CB 1.394 38 residues pruned to eliminate duplicates Z: 19 36.355 2.121 0.981 0.939 1.000 0.944 CB 1.417 19 residues pruned to eliminate duplicates Z: 9 12.462 1.768 0.655 0.826 1.000 0.875 CB 1.135 9 residues pruned to eliminate duplicates Z: 10 11.411 1.782 0.672 0.827 1.000 1.000 CB 0.962 9 residues pruned to eliminate duplicates Z: 6 2.855 1.442 0.135 0.848 0.600 0.400 CA 0.964 6 residues pruned to eliminate duplicates Z: 8 13.173 2.105 0.583 0.630 0.857 0.714 CB 1.543 8 residues pruned to eliminate duplicates Z: 27 31.279 1.968 0.995 0.763 0.962 0.462 CB 1.286 27 residues pruned to eliminate duplicates 6 1.752 1.222 1.038 0.291 0.400 0.200 C 0.995 ? Z: 19 25.611 2.009 0.564 0.940 1.000 0.889 CB 1.335 19 residues pruned to eliminate duplicates Z: 18 42.470 2.099 1.273 0.958 1.000 0.941 CB 1.481 18 residues pruned to eliminate duplicates Z: 7 7.742 1.538 0.653 0.756 1.000 0.667 CA 0.990 7 residues pruned to eliminate duplicates Z: 12 17.024 2.154 0.645 0.730 0.818 0.545 CB 1.440 12 residues pruned to eliminate duplicates Z: 6 2.364 1.499 0.397 0.256 0.800 0.200 CA 0.835 Z: 46 39.412 2.057 0.859 0.654 0.978 0.689 CB 1.362 46 residues pruned to eliminate duplicates Z: 26 18.913 1.920 0.676 0.615 0.880 0.520 CB 1.198 26 residues pruned to eliminate duplicates Z: 25 38.924 2.144 0.944 0.596 1.000 0.667 CB 1.740 25 residues pruned to eliminate duplicates Z: 18 44.820 2.287 0.898 0.860 1.000 0.941 CA 1.841 18 residues pruned to eliminate duplicates Z: 9 10.983 1.739 0.870 0.374 1.000 0.875 CB 1.367 9 residues pruned to eliminate duplicates Z: 42 28.878 1.926 0.764 0.596 0.951 0.707 CB 1.273 42 residues pruned to eliminate duplicates Z: 22 36.308 2.087 1.007 0.847 0.952 0.714 CB 1.475 22 residues pruned to eliminate duplicates Z: 17 20.181 1.972 0.783 0.443 1.000 0.750 CB 1.521 17 residues pruned to eliminate duplicates Z: 10 11.425 1.755 0.690 0.841 1.000 0.667 CB 0.957 10 residues pruned to eliminate duplicates Z: 20 16.701 1.975 0.552 0.655 0.842 0.579 CB 1.286 20 residues pruned to eliminate duplicates Z: 21 34.610 2.156 1.090 0.855 0.850 0.700 CB 1.492 21 residues pruned to eliminate duplicates Z: 10 9.043 1.757 0.601 0.861 1.000 0.889 CB 0.787 10 residues pruned to eliminate duplicates Z: 23 21.055 1.965 0.862 0.410 0.909 0.591 CB 1.483 23 residues pruned to eliminate duplicates Z: 16 14.603 1.885 0.696 0.484 0.933 0.600 CA 1.284 16 residues pruned to eliminate duplicates Z: 36 38.761 2.165 0.828 0.585 0.914 0.714 CB 1.668 36 residues pruned to eliminate duplicates Z: 20 36.515 2.179 1.059 0.860 0.895 0.789 CB 1.534 20 residues pruned to eliminate duplicates Z: 27 27.029 1.971 0.860 0.707 0.923 0.615 CB 1.298 27 residues pruned to eliminate duplicates Z: 8 10.566 1.658 0.609 0.866 1.000 0.857 CB 1.095 8 residues pruned to eliminate duplicates Z: 14 7.320 1.572 0.445 0.530 0.923 0.615 CB 0.941 7 residues pruned to eliminate duplicates 7 1.723 1.375 0.199 0.246 0.667 0.333 N 0.858 ? Z: 61 48.811 2.206 0.616 0.614 0.967 0.717 CB 1.641 146 residues pruned to eliminate duplicates Z: 7 8.525 1.640 0.602 0.488 1.000 0.667 CB 1.341 7 residues pruned to eliminate duplicates Z: 10 3.809 1.592 0.540 0.272 0.667 0.444 CB 1.006 10 residues pruned to eliminate duplicates Z: 18 44.234 2.268 0.978 0.865 1.000 0.824 CB 1.753 18 residues pruned to eliminate duplicates Z: 26 32.262 2.166 0.626 0.614 1.000 0.760 CA 1.645 26 residues pruned to eliminate duplicates Z: 61 35.414 2.039 0.854 0.531 0.883 0.633 CB 1.328 61 residues pruned to eliminate duplicates Z: 30 32.374 1.975 0.908 0.791 0.966 0.724 CB 1.280 30 residues pruned to eliminate duplicates Z: 10 11.391 1.713 0.626 0.827 1.000 0.667 CB 1.028 10 residues pruned to eliminate duplicates Z: 14 35.486 2.275 0.932 0.854 0.923 0.692 CA 1.792 14 residues pruned to eliminate duplicates Z: 23 31.040 2.100 0.889 0.571 0.909 0.682 CB 1.714 23 residues pruned to eliminate duplicates Z: 9 3.423 1.511 0.346 0.342 0.625 0.250 O 1.131 Z: 20 22.808 2.145 0.475 0.656 0.895 0.579 CB 1.600 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 9.743 1.773 0.249 0.773 1.000 0.727 CB 1.042 12 residues pruned to eliminate duplicates Z: 15 9.781 1.671 0.408 0.655 0.857 0.643 CB 1.122 12 residues pruned to eliminate duplicates Z: 11 8.364 1.787 0.274 0.835 0.900 0.800 CB 0.966 11 residues pruned to eliminate duplicates Z: 12 8.222 1.742 0.343 0.742 0.909 0.636 CB 0.939 12 residues pruned to eliminate duplicates Z: 11 9.454 1.774 0.336 0.726 1.000 0.600 CB 1.029 11 residues pruned to eliminate duplicates Z: 12 10.031 1.741 0.403 0.658 1.000 0.545 CB 1.069 12 residues pruned to eliminate duplicates Z: 12 9.420 1.737 0.438 0.649 1.000 0.455 CB 0.989 12 residues pruned to eliminate duplicates Z: 11 8.374 1.744 0.429 0.720 0.900 0.700 CB 0.968 11 residues pruned to eliminate duplicates Z: 12 9.502 1.704 0.618 0.661 0.909 0.727 CB 0.985 12 residues pruned to eliminate duplicates Z: 9 11.276 1.797 0.558 0.789 1.000 0.875 CB 1.105 9 residues pruned to eliminate duplicates Z: 13 8.398 1.688 0.477 0.658 0.833 0.333 CB 1.008 13 residues pruned to eliminate duplicates Z: 10 9.729 1.754 0.427 0.789 0.889 0.667 CB 1.131 10 residues pruned to eliminate duplicates Z: 8 12.000 1.834 0.498 0.763 1.000 0.714 CA 1.307 8 residues pruned to eliminate duplicates Z: 11 8.813 1.716 0.307 0.702 1.000 0.500 CB 1.033 11 residues pruned to eliminate duplicates Z: 12 7.484 1.484 0.501 0.679 0.909 0.455 CA 0.945 12 residues pruned to eliminate duplicates Z: 9 10.236 1.740 0.339 0.790 1.000 0.625 CA 1.205 9 residues pruned to eliminate duplicates Z: 36 32.753 2.073 0.774 0.659 0.914 0.743 CB 1.420 36 residues pruned to eliminate duplicates Z: 29 33.768 2.106 0.833 0.765 0.964 0.750 CB 1.356 29 residues pruned to eliminate duplicates Z: 109 51.700 2.108 0.678 0.563 0.898 0.657 CB 1.473 109 residues pruned to eliminate duplicates Z: 37 33.540 2.076 0.820 0.674 0.889 0.694 CB 1.418 37 residues pruned to eliminate duplicates Z: 36 34.772 2.072 0.896 0.692 0.886 0.714 CB 1.417 36 residues pruned to eliminate duplicates Z: 74 43.861 2.093 0.730 0.602 0.890 0.671 CB 1.445 74 residues pruned to eliminate duplicates Z: 27 36.237 2.157 0.819 0.782 1.000 0.846 CB 1.413 27 residues pruned to eliminate duplicates Z: 36 35.730 2.077 0.840 0.715 0.971 0.629 CB 1.340 36 residues pruned to eliminate duplicates Z: 56 39.374 2.124 0.794 0.589 0.873 0.655 CB 1.466 56 residues pruned to eliminate duplicates Z: 57 38.468 2.064 0.846 0.595 0.893 0.554 CB 1.380 57 residues pruned to eliminate duplicates Z: 36 33.818 2.066 0.914 0.717 0.886 0.743 CB 1.341 36 residues pruned to eliminate duplicates Z: 36 36.046 2.092 0.906 0.710 0.943 0.771 CB 1.339 36 residues pruned to eliminate duplicates Z: 75 42.867 2.065 0.721 0.587 0.905 0.608 CB 1.424 75 residues pruned to eliminate duplicates Z: 36 33.970 2.069 0.868 0.716 0.914 0.743 CB 1.337 36 residues pruned to eliminate duplicates Z: 57 39.111 2.096 0.784 0.624 0.875 0.732 CB 1.421 57 residues pruned to eliminate duplicates Z: 38 33.987 2.021 0.865 0.687 0.919 0.595 CB 1.359 38 residues pruned to eliminate duplicates Z: 48 38.262 2.110 0.831 0.634 0.915 0.702 CB 1.393 48 residues pruned to eliminate duplicates Z: 27 38.663 2.134 1.006 0.804 0.962 0.731 CB 1.412 27 residues pruned to eliminate duplicates Z: 35 37.100 2.075 0.963 0.694 0.912 0.765 CB 1.434 35 residues pruned to eliminate duplicates Z: 75 48.017 2.119 0.733 0.634 0.932 0.689 CB 1.437 75 residues pruned to eliminate duplicates Z: 7 7.145 1.779 0.290 0.495 1.000 0.833 CA 1.278 7 residues pruned to eliminate duplicates Z: 73 45.829 2.097 0.780 0.588 0.917 0.653 CB 1.451 73 residues pruned to eliminate duplicates Z: 6 3.836 1.404 0.412 0.368 1.000 1.000 CB 0.997 6 residues pruned to eliminate duplicates Z: 47 38.837 2.126 0.805 0.632 0.935 0.630 CB 1.411 47 residues pruned to eliminate duplicates Z: 37 31.342 2.052 0.752 0.669 0.972 0.833 CB 1.278 37 residues pruned to eliminate duplicates Z: 48 40.840 2.132 0.833 0.620 0.957 0.681 CB 1.422 48 residues pruned to eliminate duplicates Z: 49 42.497 2.081 0.910 0.619 0.979 0.750 CB 1.409 49 residues pruned to eliminate duplicates Z: 57 43.305 2.123 0.783 0.589 0.946 0.679 CB 1.482 57 residues pruned to eliminate duplicates Z: 6 3.733 1.169 0.576 0.389 1.000 0.600 C 1.019 6 residues pruned to eliminate duplicates Z: 58 40.329 2.125 0.717 0.592 0.895 0.737 CB 1.498 58 residues pruned to eliminate duplicates Z: 57 36.416 2.038 0.758 0.586 0.911 0.589 CB 1.374 57 residues pruned to eliminate duplicates Z: 40 35.959 2.095 0.874 0.645 0.974 0.718 CB 1.315 39 residues pruned to eliminate duplicates Z: 7 6.377 1.804 0.622 0.351 0.833 0.333 N 1.255 7 residues pruned to eliminate duplicates Z: 58 35.068 2.090 0.748 0.563 0.860 0.614 CB 1.391 59 residues pruned to eliminate duplicates 6 1.485 1.379 0.478 0.236 0.600 0.200 CA 0.739 ? Z: 7 6.467 1.753 0.202 0.477 1.000 0.667 CB 1.281 7 residues pruned to eliminate duplicates Z: 20 19.677 2.129 0.689 0.439 0.895 0.526 CB 1.494 20 residues pruned to eliminate duplicates Z: 67 39.780 2.092 0.654 0.556 0.939 0.652 CB 1.426 66 residues pruned to eliminate duplicates Z: 7 3.766 1.670 0.645 0.433 1.000 0.667 CB 0.600 7 residues pruned to eliminate duplicates Z: 26 15.865 1.963 0.360 0.491 0.920 0.640 CB 1.303 26 residues pruned to eliminate duplicates Z: 6 5.828 1.997 0.503 0.482 0.800 0.400 CA 1.105 6 residues pruned to eliminate duplicates Z: 42 24.764 2.052 0.586 0.468 0.878 0.512 CB 1.398 42 residues pruned to eliminate duplicates Z: 46 26.234 2.046 0.675 0.508 0.844 0.556 CB 1.340 46 residues pruned to eliminate duplicates Z: 72 44.553 2.073 0.833 0.580 0.915 0.507 CB 1.407 72 residues pruned to eliminate duplicates Z: 73 46.848 2.115 0.749 0.614 0.931 0.611 CB 1.439 73 residues pruned to eliminate duplicates Z: 75 47.037 2.103 0.747 0.592 0.959 0.703 CB 1.420 75 residues pruned to eliminate duplicates Z: 29 18.856 1.991 0.547 0.518 0.821 0.536 CB 1.383 29 residues pruned to eliminate duplicates Z: 47 26.749 2.042 0.650 0.487 0.826 0.543 CB 1.435 47 residues pruned to eliminate duplicates Z: 111 59.028 2.128 0.782 0.587 0.918 0.655 CB 1.488 111 residues pruned to eliminate duplicates Z: 23 20.413 2.040 0.535 0.616 0.909 0.545 CB 1.370 23 residues pruned to eliminate duplicates Z: 70 40.821 2.082 0.662 0.603 0.913 0.667 CB 1.411 70 residues pruned to eliminate duplicates Z: 24 22.453 2.004 0.554 0.647 0.913 0.565 CB 1.435 24 residues pruned to eliminate duplicates Z: 44 25.399 2.037 0.602 0.485 0.860 0.512 CB 1.401 44 residues pruned to eliminate duplicates Z: 111 58.004 2.138 0.748 0.587 0.909 0.618 CB 1.498 111 residues pruned to eliminate duplicates Z: 75 47.745 2.095 0.804 0.607 0.959 0.622 CB 1.382 75 residues pruned to eliminate duplicates Z: 77 46.383 2.169 0.695 0.541 0.895 0.579 CB 1.553 77 residues pruned to eliminate duplicates Z: 29 21.044 2.020 0.545 0.551 0.857 0.643 CB 1.415 29 residues pruned to eliminate duplicates Z: 23 22.121 2.049 0.598 0.593 0.909 0.500 CB 1.450 23 residues pruned to eliminate duplicates Z: 24 21.790 2.026 0.627 0.586 0.913 0.565 CB 1.391 24 residues pruned to eliminate duplicates Z: 23 18.240 2.046 0.503 0.579 0.864 0.500 CB 1.357 23 residues pruned to eliminate duplicates Z: 75 39.480 2.057 0.720 0.563 0.919 0.527 CB 1.328 75 residues pruned to eliminate duplicates Z: 36 26.724 2.073 0.577 0.523 0.886 0.571 CB 1.525 36 residues pruned to eliminate duplicates Z: 73 47.739 2.143 0.731 0.494 0.944 0.583 CB 1.615 73 residues pruned to eliminate duplicates Z: 59 42.456 2.131 0.703 0.560 0.914 0.431 CB 1.586 59 residues pruned to eliminate duplicates Z: 44 34.516 2.146 0.645 0.546 0.907 0.651 CB 1.572 44 residues pruned to eliminate duplicates Z: 109 55.942 2.114 0.729 0.563 0.926 0.546 CB 1.496 109 residues pruned to eliminate duplicates Z: 37 43.038 2.244 0.833 0.572 0.944 0.556 CB 1.722 37 residues pruned to eliminate duplicates Z: 36 37.038 2.212 0.624 0.553 0.943 0.686 CB 1.755 36 residues pruned to eliminate duplicates Z: 37 41.585 2.238 0.770 0.558 0.944 0.500 CB 1.751 37 residues pruned to eliminate duplicates Z: 38 39.245 2.199 0.665 0.556 0.973 0.595 CB 1.715 38 residues pruned to eliminate duplicates Z: 41 35.649 2.152 0.827 0.537 0.875 0.625 CB 1.579 41 residues pruned to eliminate duplicates Z: 36 39.210 2.226 0.706 0.569 0.914 0.657 CB 1.786 36 residues pruned to eliminate duplicates Z: 37 38.921 2.216 0.699 0.568 0.944 0.528 CB 1.708 37 residues pruned to eliminate duplicates Z: 42 39.897 2.192 0.756 0.533 0.927 0.634 CB 1.690 42 residues pruned to eliminate duplicates Z: 111 60.026 2.136 0.754 0.574 0.955 0.573 CB 1.491 111 residues pruned to eliminate duplicates Z: 35 42.261 2.283 0.726 0.597 0.971 0.676 CB 1.728 35 residues pruned to eliminate duplicates Z: 37 44.024 2.236 0.833 0.580 0.944 0.639 CB 1.754 37 residues pruned to eliminate duplicates Z: 39 37.949 2.162 0.782 0.544 0.947 0.632 CB 1.616 39 residues pruned to eliminate duplicates Z: 38 40.013 2.169 0.759 0.564 0.946 0.568 CA 1.713 38 residues pruned to eliminate duplicates Z: 37 38.262 2.181 0.753 0.570 0.944 0.556 CB 1.650 37 residues pruned to eliminate duplicates Z: 76 41.198 2.116 0.665 0.513 0.893 0.533 CB 1.493 76 residues pruned to eliminate duplicates Z: 38 41.249 2.188 0.716 0.580 0.973 0.486 CB 1.719 38 residues pruned to eliminate duplicates Z: 43 36.486 2.139 0.650 0.565 0.952 0.571 CB 1.572 43 residues pruned to eliminate duplicates Z: 40 37.700 2.191 0.804 0.529 0.897 0.615 CB 1.654 40 residues pruned to eliminate duplicates Z: 42 41.293 2.183 0.847 0.548 0.927 0.463 CB 1.646 42 residues pruned to eliminate duplicates Z: 35 44.544 2.257 0.857 0.589 0.971 0.588 CB 1.723 35 residues pruned to eliminate duplicates Z: 36 41.755 2.216 0.840 0.551 0.971 0.543 CB 1.697 36 residues pruned to eliminate duplicates Z: 35 45.175 2.253 0.828 0.625 0.971 0.647 CB 1.722 35 residues pruned to eliminate duplicates Z: 38 39.305 2.163 0.755 0.564 0.973 0.649 CB 1.643 38 residues pruned to eliminate duplicates Z: 29 41.185 2.216 0.827 0.627 0.964 0.750 CB 1.769 29 residues pruned to eliminate duplicates Z: 36 43.054 2.224 0.758 0.580 1.000 0.686 CB 1.723 36 residues pruned to eliminate duplicates Z: 56 43.147 2.161 0.701 0.562 0.909 0.636 CB 1.640 56 residues pruned to eliminate duplicates Z: 43 38.476 2.123 0.797 0.553 0.952 0.762 CB 1.552 43 residues pruned to eliminate duplicates Z: 36 45.355 2.237 0.799 0.588 1.000 0.771 CB 1.751 36 residues pruned to eliminate duplicates Z: 43 39.076 2.145 0.768 0.538 0.976 0.571 CB 1.570 43 residues pruned to eliminate duplicates Z: 110 55.223 2.115 0.686 0.579 0.917 0.606 CB 1.498 110 residues pruned to eliminate duplicates Z: 36 37.501 2.219 0.630 0.591 0.943 0.486 CB 1.704 36 residues pruned to eliminate duplicates Z: 37 41.611 2.200 0.764 0.589 0.972 0.667 CB 1.688 37 residues pruned to eliminate duplicates Z: 39 42.615 2.205 0.891 0.521 0.947 0.763 CB 1.714 39 residues pruned to eliminate duplicates Z: 44 32.959 2.000 0.871 0.665 0.907 0.512 CB 1.271 44 residues pruned to eliminate duplicates Z: 36 33.010 1.999 0.733 0.686 0.971 0.771 CB 1.398 Z: 19 35.825 2.095 0.925 0.946 1.000 0.889 CB 1.448 19 residues pruned to eliminate duplicates Z: 27 33.730 2.063 0.902 0.789 0.962 0.769 CB 1.360 27 residues pruned to eliminate duplicates Z: 49 33.834 2.042 0.729 0.615 0.938 0.625 CB 1.323 36 residues pruned to eliminate duplicates Z: 19 34.391 2.093 0.904 0.921 1.000 0.722 CB 1.431 19 residues pruned to eliminate duplicates Z: 55 39.919 2.105 0.797 0.620 0.963 0.630 CB 1.332 49 residues pruned to eliminate duplicates Z: 16 29.921 1.935 1.133 0.916 0.933 0.733 CB 1.417 16 residues pruned to eliminate duplicates Z: 37 33.702 1.998 0.881 0.683 0.944 0.556 CB 1.337 37 residues pruned to eliminate duplicates Z: 48 37.664 2.086 0.847 0.611 0.936 0.574 CB 1.372 48 residues pruned to eliminate duplicates Z: 27 32.507 2.043 0.971 0.790 0.962 0.654 CB 1.276 27 residues pruned to eliminate duplicates Z: 36 37.749 2.011 0.947 0.717 0.943 0.600 CB 1.420 35 residues pruned to eliminate duplicates Z: 19 39.796 2.107 1.178 0.949 1.000 0.500 CB 1.411 20 residues pruned to eliminate duplicates Z: 20 36.441 1.986 1.113 0.925 1.000 0.526 CB 1.398 20 residues pruned to eliminate duplicates Z: 20 36.238 2.048 1.169 0.924 0.947 0.474 CB 1.387 20 residues pruned to eliminate duplicates Z: 25 28.641 2.030 1.025 0.751 0.917 0.458 CB 1.240 25 residues pruned to eliminate duplicates Z: 26 36.641 2.068 1.041 0.789 1.000 0.520 CB 1.347 26 residues pruned to eliminate duplicates Z: 60 34.290 1.991 0.835 0.568 0.881 0.508 CB 1.297 60 residues pruned to eliminate duplicates Z: 28 34.762 1.995 1.053 0.774 1.000 0.519 CB 1.282 28 residues pruned to eliminate duplicates Z: 37 32.867 1.993 0.844 0.691 0.944 0.611 CB 1.325 37 residues pruned to eliminate duplicates Z: 53 36.027 2.021 0.892 0.581 0.904 0.558 CB 1.337 53 residues pruned to eliminate duplicates Z: 100 56.392 2.126 0.828 0.580 0.929 0.677 CB 1.453 155 residues pruned to eliminate duplicates Z: 60 35.453 2.028 0.807 0.546 0.915 0.542 CB 1.316 Z: 6 3.211 1.982 0.570 0.100 0.800 0.600 CB 0.961 6 residues pruned to eliminate duplicates Z: 16 13.282 2.009 0.755 0.379 0.867 0.667 CB 1.277 16 residues pruned to eliminate duplicates Z: 50 38.752 2.052 0.886 0.619 1.000 0.592 CB 1.279 50 residues pruned to eliminate duplicates Z: 6 3.487 1.329 0.970 0.325 1.000 0.400 C 0.722 6 residues pruned to eliminate duplicates Z: 19 19.627 2.238 0.754 0.498 0.944 0.667 CB 1.251 19 residues pruned to eliminate duplicates Z: 29 26.202 2.169 0.704 0.507 0.964 0.607 CB 1.379 33 residues pruned to eliminate duplicates Z: 16 13.135 1.932 0.316 0.699 0.933 0.333 CB 1.192 2 residues pruned to eliminate duplicates Z: 17 14.638 1.817 0.620 0.702 0.812 0.188 CB 1.273 16 residues pruned to eliminate duplicates Z: 16 18.727 1.883 0.927 0.705 0.867 0.267 CB 1.276 16 residues pruned to eliminate duplicates Z: 13 14.563 2.008 0.722 0.784 0.750 0.333 CB 1.263 13 residues pruned to eliminate duplicates Z: 70 39.456 2.031 0.794 0.630 0.928 0.565 CB 1.244 70 residues pruned to eliminate duplicates Z: 17 21.503 1.959 0.769 0.698 0.938 0.250 CB 1.381 17 residues pruned to eliminate duplicates Z: 15 19.587 2.037 0.661 0.772 0.929 0.214 CB 1.310 15 residues pruned to eliminate duplicates Z: 16 21.979 2.031 0.687 0.756 1.000 0.533 CB 1.319 16 residues pruned to eliminate duplicates Z: 19 22.681 1.953 0.727 0.718 0.944 0.333 CB 1.378 19 residues pruned to eliminate duplicates Z: 76 39.204 2.016 0.749 0.609 0.933 0.667 CB 1.240 72 residues pruned to eliminate duplicates Z: 15 21.857 2.063 0.827 0.772 0.929 0.429 CB 1.313 15 residues pruned to eliminate duplicates Z: 17 26.498 2.035 0.813 0.777 1.000 0.875 CB 1.406 17 residues pruned to eliminate duplicates Z: 23 22.760 1.873 0.706 0.684 0.955 0.545 CB 1.344 23 residues pruned to eliminate duplicates Z: 14 23.459 2.100 0.724 0.867 0.923 0.615 CB 1.424 14 residues pruned to eliminate duplicates Z: 20 20.858 1.978 0.672 0.654 1.000 0.474 CB 1.254 20 residues pruned to eliminate duplicates Z: 23 18.515 1.898 0.773 0.603 0.909 0.500 CB 1.170 23 residues pruned to eliminate duplicates Z: 21 16.020 1.910 0.785 0.626 0.700 0.350 CB 1.334 21 residues pruned to eliminate duplicates Z: 19 10.953 1.851 0.386 0.431 0.833 0.500 CB 1.298 19 residues pruned to eliminate duplicates Z: 27 17.469 1.944 0.482 0.514 0.846 0.500 CB 1.386 102 residues pruned to eliminate duplicates Z: 25 15.664 1.868 0.461 0.439 0.917 0.458 CB 1.361 25 residues pruned to eliminate duplicates Z: 58 40.530 2.092 0.668 0.602 0.947 0.614 CB 1.474 58 residues pruned to eliminate duplicates Z: 55 37.268 2.112 0.642 0.528 0.926 0.556 CB 1.537 55 residues pruned to eliminate duplicates Z: 26 16.724 1.936 0.482 0.528 0.880 0.280 CB 1.289 26 residues pruned to eliminate duplicates Z: 7 10.762 1.901 0.522 0.574 1.000 0.667 N 1.414 7 residues pruned to eliminate duplicates Z: 38 40.729 2.148 0.820 0.599 0.946 0.757 CB 1.648 38 residues pruned to eliminate duplicates Z: 36 40.279 2.175 0.764 0.606 0.971 0.829 CB 1.651 36 residues pruned to eliminate duplicates Z: 37 34.969 2.137 0.712 0.562 0.972 0.722 CB 1.543 37 residues pruned to eliminate duplicates Z: 93 51.695 2.083 0.806 0.580 0.957 0.652 CB 1.387 93 residues pruned to eliminate duplicates Z: 36 40.611 2.200 0.763 0.581 1.000 0.771 CB 1.637 37 residues pruned to eliminate duplicates Z: 7 6.212 1.961 0.725 0.331 1.000 0.500 CA 0.902 7 residues pruned to eliminate duplicates Z: 36 40.527 2.209 0.662 0.603 1.000 0.829 CB 1.691 36 residues pruned to eliminate duplicates Z: 37 42.136 2.171 0.847 0.596 0.972 0.833 CB 1.644 36 residues pruned to eliminate duplicates Z: 20 34.829 2.183 0.857 0.787 0.895 0.789 CA 1.712 20 residues pruned to eliminate duplicates Z: 39 37.632 2.124 0.839 0.555 0.921 0.763 CB 1.608 39 residues pruned to eliminate duplicates Z: 38 43.370 2.146 0.864 0.597 1.000 0.838 CB 1.625 38 residues pruned to eliminate duplicates Z: 36 44.395 2.191 0.863 0.629 1.000 0.771 CB 1.629 36 residues pruned to eliminate duplicates Z: 63 49.151 2.173 0.696 0.616 0.952 0.742 CB 1.595 63 residues pruned to eliminate duplicates Z: 36 44.209 2.204 0.871 0.609 0.971 0.800 CB 1.683 36 residues pruned to eliminate duplicates Z: 37 41.387 2.163 0.807 0.613 0.972 0.750 CB 1.630 37 residues pruned to eliminate duplicates Z: 37 43.405 2.176 0.951 0.601 0.944 0.667 CB 1.638 37 residues pruned to eliminate duplicates Z: 20 46.193 2.214 1.076 0.843 1.000 0.737 CA 1.717 20 residues pruned to eliminate duplicates Z: 37 40.932 2.145 0.872 0.592 0.972 0.722 CB 1.600 37 residues pruned to eliminate duplicates Z: 36 39.913 2.166 0.902 0.604 0.943 0.714 CB 1.573 36 residues pruned to eliminate duplicates Z: 37 44.862 2.148 0.985 0.592 0.972 0.694 CB 1.652 37 residues pruned to eliminate duplicates Z: 19 47.888 2.276 1.119 0.833 1.000 0.722 CB 1.755 19 residues pruned to eliminate duplicates Z: 35 41.038 2.210 0.769 0.618 0.971 0.765 CB 1.659 35 residues pruned to eliminate duplicates Z: 36 43.054 2.177 0.817 0.611 0.971 0.771 CB 1.705 36 residues pruned to eliminate duplicates Z: 37 42.343 2.161 0.820 0.619 0.972 0.778 CB 1.650 37 residues pruned to eliminate duplicates Z: 20 41.612 2.210 1.006 0.816 0.947 0.789 CA 1.728 20 residues pruned to eliminate duplicates Z: 36 46.223 2.217 0.860 0.630 1.000 0.857 CB 1.677 36 residues pruned to eliminate duplicates Z: 36 42.450 2.206 0.794 0.605 0.971 0.771 CB 1.690 36 residues pruned to eliminate duplicates Z: 37 43.801 2.167 0.843 0.614 1.000 0.667 CB 1.640 37 residues pruned to eliminate duplicates Z: 88 52.731 2.123 0.796 0.587 0.943 0.609 CB 1.447 88 residues pruned to eliminate duplicates Z: 36 43.003 2.171 0.850 0.604 0.971 0.800 CB 1.688 36 residues pruned to eliminate duplicates Z: 36 42.146 2.169 0.916 0.592 0.943 0.743 CB 1.664 36 residues pruned to eliminate duplicates 174 residues left after pruning, divided into chains as follows: A: 13 B: 10 C: 13 D: 138 CC for partial structure against native data = 32.36 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.405, Connect. = 0.747 for dens.mod. cycle 1 = 0.300, Contrast = 0.475, Connect. = 0.777 for dens.mod. cycle 2 = 0.300, Contrast = 0.550, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.552, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.559, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.562, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.563, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.565, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.566, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1455 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 352 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 41.626 2.307 0.731 0.826 1.000 0.778 CB 1.853 B: 17 44.205 2.295 0.839 0.867 1.000 0.812 CB 1.915 17 residues pruned to eliminate duplicates C: 19 34.095 2.204 0.587 0.848 0.944 0.778 CA 1.805 19 residues pruned to eliminate duplicates D: 19 37.446 2.177 0.940 0.942 1.000 0.944 CB 1.449 E: 18 40.272 2.298 0.793 0.846 0.941 0.706 CB 1.872 19 residues pruned to eliminate duplicates F: 18 35.943 2.289 0.613 0.813 1.000 0.706 CB 1.798 18 residues pruned to eliminate duplicates G: 17 38.432 2.297 0.789 0.818 0.938 0.812 CA 1.893 17 residues pruned to eliminate duplicates H: 19 35.342 2.242 0.536 0.807 1.000 0.833 CA 1.850 19 residues pruned to eliminate duplicates I: 18 37.024 2.272 0.670 0.848 0.941 0.765 CA 1.866 18 residues pruned to eliminate duplicates J: 17 43.079 2.275 0.800 0.890 1.000 0.875 CB 1.892 17 residues pruned to eliminate duplicates K: 18 42.346 2.297 0.805 0.841 1.000 0.647 CB 1.847 18 residues pruned to eliminate duplicates L: 20 33.262 2.260 0.572 0.821 0.947 0.842 CA 1.717 M: 19 46.183 2.278 0.861 0.872 1.000 0.889 CA 1.871 20 residues pruned to eliminate duplicates N: 15 18.871 2.098 0.343 0.819 0.929 0.714 CB 1.461 O: 41 23.915 1.979 0.635 0.566 0.925 0.575 CB 1.184 P: 19 40.662 2.304 0.818 0.846 0.944 0.778 CA 1.799 19 residues pruned to eliminate duplicates Q: 18 43.375 2.348 0.732 0.847 1.000 0.706 CB 1.919 18 residues pruned to eliminate duplicates R: 16 32.658 2.300 0.463 0.884 1.000 0.867 CB 1.812 16 residues pruned to eliminate duplicates S: 18 38.794 2.339 0.561 0.853 1.000 0.765 CA 1.904 18 residues pruned to eliminate duplicates T: 19 39.279 2.328 0.599 0.854 1.000 0.889 CA 1.837 19 residues pruned to eliminate duplicates U: 17 34.275 2.275 0.472 0.855 1.000 0.812 CB 1.888 17 residues pruned to eliminate duplicates V: 20 37.019 2.240 0.702 0.836 1.000 0.789 CA 1.668 20 residues pruned to eliminate duplicates W: 15 18.760 1.982 0.423 0.840 0.857 0.500 CB 1.548 14 residues pruned to eliminate duplicates X: 20 18.485 2.140 0.665 0.442 0.842 0.737 CB 1.500 Y: 18 39.543 2.262 0.707 0.843 1.000 0.765 CB 1.850 18 residues pruned to eliminate duplicates Z: 33 35.066 2.228 0.537 0.636 0.938 0.656 CB 1.699 21 residues pruned to eliminate duplicates Z: 19 34.150 2.119 0.918 0.938 1.000 0.833 CB 1.378 19 residues pruned to eliminate duplicates Z: 37 37.305 2.163 0.762 0.559 0.944 0.583 CB 1.632 37 residues pruned to eliminate duplicates Z: 19 48.569 2.319 0.999 0.849 1.000 0.722 CB 1.832 18 residues pruned to eliminate duplicates Z: 20 35.544 2.283 0.630 0.818 0.947 0.895 CB 1.756 20 residues pruned to eliminate duplicates Z: 15 28.414 2.201 0.694 0.824 0.929 0.786 CB 1.657 14 residues pruned to eliminate duplicates Z: 19 43.330 2.275 0.909 0.821 1.000 0.667 CB 1.780 19 residues pruned to eliminate duplicates Z: 15 26.547 2.094 0.503 0.830 1.000 0.643 CB 1.695 15 residues pruned to eliminate duplicates Z: 18 34.862 2.199 0.904 0.940 1.000 0.882 CB 1.402 18 residues pruned to eliminate duplicates Z: 22 29.166 2.006 0.679 0.926 0.952 0.714 CB 1.391 22 residues pruned to eliminate duplicates Z: 23 26.827 2.118 0.637 0.862 0.909 0.773 CB 1.332 23 residues pruned to eliminate duplicates Z: 19 47.040 2.327 0.906 0.849 1.000 0.778 CA 1.853 19 residues pruned to eliminate duplicates Z: 18 46.436 2.269 0.937 0.861 1.000 0.941 CB 1.882 18 residues pruned to eliminate duplicates Z: 37 31.179 2.147 0.578 0.565 0.972 0.694 CB 1.482 37 residues pruned to eliminate duplicates Z: 19 47.997 2.290 0.998 0.883 1.000 0.778 CA 1.789 19 residues pruned to eliminate duplicates Z: 37 37.697 2.215 0.599 0.598 0.944 0.778 CB 1.710 20 residues pruned to eliminate duplicates Z: 73 43.567 2.099 0.703 0.588 0.944 0.639 CB 1.398 61 residues pruned to eliminate duplicates Z: 16 22.411 2.075 0.558 0.813 0.933 0.600 CB 1.460 16 residues pruned to eliminate duplicates Z: 72 41.126 2.118 0.677 0.583 0.930 0.620 CB 1.365 72 residues pruned to eliminate duplicates Z: 13 19.062 2.222 0.469 0.763 0.833 0.583 CB 1.601 13 residues pruned to eliminate duplicates Z: 13 6.898 1.795 0.275 0.476 0.833 0.500 CB 1.070 Z: 32 32.772 2.227 0.597 0.581 0.935 0.613 CB 1.636 33 residues pruned to eliminate duplicates Z: 19 36.770 2.220 1.041 0.895 0.944 0.833 CB 1.451 19 residues pruned to eliminate duplicates Z: 18 43.186 2.305 0.755 0.852 1.000 0.824 CB 1.915 18 residues pruned to eliminate duplicates Z: 18 32.967 2.211 0.677 0.944 1.000 0.941 CB 1.494 18 residues pruned to eliminate duplicates Z: 19 27.273 1.860 1.025 0.962 1.000 0.722 CB 1.168 Z: 68 46.722 2.138 0.687 0.568 0.925 0.612 CB 1.601 95 residues pruned to eliminate duplicates Z: 7 8.125 2.000 0.460 0.568 0.833 0.500 CB 1.277 7 residues pruned to eliminate duplicates Z: 60 46.830 2.201 0.574 0.571 0.966 0.712 CB 1.701 60 residues pruned to eliminate duplicates Z: 8 3.981 1.933 0.137 0.342 0.571 0.571 CB 1.422 8 residues pruned to eliminate duplicates Z: 15 23.948 2.163 0.528 0.839 0.929 0.714 CB 1.557 15 residues pruned to eliminate duplicates Z: 17 35.874 2.285 0.546 0.889 1.000 1.000 CB 1.828 17 residues pruned to eliminate duplicates Z: 20 11.343 1.949 0.329 0.591 0.737 0.474 CB 1.250 18 residues pruned to eliminate duplicates Z: 14 29.483 2.151 0.857 0.911 0.923 0.846 CB 1.572 Z: 11 15.188 1.974 0.401 0.853 1.000 0.700 CB 1.283 Z: 60 47.943 2.207 0.614 0.643 0.949 0.763 CB 1.615 77 residues pruned to eliminate duplicates Z: 14 19.305 2.151 0.431 0.813 0.846 0.846 CB 1.566 14 residues pruned to eliminate duplicates Z: 17 42.778 2.269 0.935 0.853 1.000 0.875 CB 1.800 17 residues pruned to eliminate duplicates Z: 33 15.218 1.942 0.540 0.549 0.812 0.500 CB 1.055 33 residues pruned to eliminate duplicates Z: 22 24.961 2.004 0.474 0.934 0.952 0.857 CB 1.350 16 residues pruned to eliminate duplicates Z: 108 51.190 2.136 0.632 0.561 0.925 0.551 CB 1.446 83 residues pruned to eliminate duplicates Z: 14 21.713 2.168 0.581 0.802 0.846 0.846 CB 1.595 14 residues pruned to eliminate duplicates Z: 18 41.422 2.353 0.658 0.863 1.000 0.765 CB 1.890 Z: 15 16.809 1.893 0.645 0.856 0.929 0.643 CB 1.146 15 residues pruned to eliminate duplicates Z: 18 27.495 1.891 1.091 0.925 1.000 0.765 CB 1.184 18 residues pruned to eliminate duplicates Z: 23 33.268 2.161 0.726 0.842 0.955 0.727 CB 1.485 22 residues pruned to eliminate duplicates Z: 37 37.277 2.226 0.647 0.572 0.944 0.806 CB 1.675 18 residues pruned to eliminate duplicates Z: 19 32.668 2.181 0.755 0.950 0.944 0.889 CB 1.470 19 residues pruned to eliminate duplicates Z: 58 26.224 1.843 0.822 0.578 0.930 0.667 CB 1.031 51 residues pruned to eliminate duplicates Z: 7 8.342 2.088 0.393 0.540 0.833 0.667 CA 1.351 7 residues pruned to eliminate duplicates Z: 53 42.373 2.253 0.453 0.685 0.904 0.712 CB 1.675 90 residues pruned to eliminate duplicates Z: 32 20.555 1.999 0.591 0.524 0.839 0.581 CB 1.352 32 residues pruned to eliminate duplicates Z: 13 10.656 1.968 0.515 0.532 0.750 0.583 CB 1.333 13 residues pruned to eliminate duplicates Z: 29 36.977 2.295 0.746 0.614 0.893 0.571 CB 1.753 29 residues pruned to eliminate duplicates Z: 59 36.355 2.094 0.729 0.546 0.914 0.586 CB 1.380 59 residues pruned to eliminate duplicates Z: 20 18.048 2.161 0.394 0.485 0.895 0.789 CB 1.560 20 residues pruned to eliminate duplicates Z: 20 21.899 1.787 0.850 0.901 1.000 0.789 CB 1.084 20 residues pruned to eliminate duplicates Z: 18 30.535 1.911 1.257 0.954 1.000 0.882 CB 1.182 19 residues pruned to eliminate duplicates Z: 18 32.721 2.187 0.497 0.846 1.000 0.765 CA 1.800 18 residues pruned to eliminate duplicates Z: 64 49.221 2.238 0.511 0.610 0.952 0.730 CB 1.734 65 residues pruned to eliminate duplicates Z: 19 31.699 2.200 0.712 0.946 0.944 0.833 CB 1.453 19 residues pruned to eliminate duplicates Z: 68 41.781 2.115 0.736 0.590 0.925 0.567 CB 1.379 68 residues pruned to eliminate duplicates Z: 15 24.395 2.086 0.577 0.794 1.000 0.643 CB 1.533 15 residues pruned to eliminate duplicates Z: 21 24.292 2.171 0.455 0.829 0.900 0.750 CB 1.437 21 residues pruned to eliminate duplicates Z: 12 12.643 1.844 0.460 0.786 0.909 0.727 CB 1.211 12 residues pruned to eliminate duplicates Z: 10 11.082 1.816 0.660 0.799 0.889 0.556 CB 1.062 Z: 43 30.903 2.070 0.582 0.516 0.929 0.595 CB 1.544 43 residues pruned to eliminate duplicates Z: 15 7.305 1.927 0.366 0.313 0.857 0.500 CB 1.064 15 residues pruned to eliminate duplicates Z: 21 30.311 2.141 0.771 0.824 0.950 0.600 CB 1.422 21 residues pruned to eliminate duplicates Z: 13 9.234 1.940 0.392 0.734 0.833 0.667 CB 0.960 13 residues pruned to eliminate duplicates Z: 35 27.762 2.168 0.358 0.587 0.941 0.706 CB 1.580 35 residues pruned to eliminate duplicates Z: 13 51.619 2.471 1.076 0.931 1.000 0.500 CB 2.031 13 residues pruned to eliminate duplicates Z: 59 36.957 2.129 0.718 0.494 0.845 0.569 CB 1.581 59 residues pruned to eliminate duplicates Z: 36 39.361 2.244 0.609 0.635 0.943 0.743 CA 1.722 36 residues pruned to eliminate duplicates Z: 48 27.558 1.834 0.902 0.605 0.957 0.660 CB 1.088 48 residues pruned to eliminate duplicates Z: 15 23.201 2.169 0.406 0.802 1.000 0.571 CB 1.561 15 residues pruned to eliminate duplicates Z: 14 8.461 1.713 0.553 0.491 0.692 0.308 CB 1.285 27 residues pruned to eliminate duplicates Z: 12 15.628 1.890 0.443 0.854 1.000 0.909 CB 1.277 11 residues pruned to eliminate duplicates Z: 57 38.786 2.105 0.807 0.567 0.964 0.571 CB 1.324 57 residues pruned to eliminate duplicates Z: 11 10.367 1.932 0.279 0.852 0.800 0.800 CB 1.226 11 residues pruned to eliminate duplicates Z: 22 29.187 1.991 0.750 0.926 0.952 0.714 CB 1.346 22 residues pruned to eliminate duplicates Z: 61 42.932 2.165 0.568 0.550 0.917 0.650 CB 1.697 61 residues pruned to eliminate duplicates Z: 15 20.787 2.107 0.361 0.812 0.929 0.571 CB 1.591 15 residues pruned to eliminate duplicates Z: 17 38.601 2.327 0.817 0.906 0.875 0.812 CB 1.856 17 residues pruned to eliminate duplicates Z: 19 33.905 2.312 0.407 0.852 1.000 1.000 CA 1.818 19 residues pruned to eliminate duplicates Z: 21 30.973 2.052 0.659 0.938 0.950 0.850 CB 1.489 21 residues pruned to eliminate duplicates Z: 11 14.803 1.952 0.464 0.849 1.000 0.800 CB 1.214 11 residues pruned to eliminate duplicates Z: 15 28.521 2.168 0.664 0.760 1.000 0.500 CB 1.677 15 residues pruned to eliminate duplicates Z: 16 25.881 2.045 0.836 0.850 0.933 0.467 CB 1.412 16 residues pruned to eliminate duplicates Z: 18 26.393 1.875 1.044 0.944 1.000 0.824 CB 1.156 18 residues pruned to eliminate duplicates Z: 11 10.769 1.893 0.293 0.842 1.000 0.600 CB 1.037 11 residues pruned to eliminate duplicates Z: 10 6.855 1.933 0.220 0.442 0.778 0.444 CA 1.323 10 residues pruned to eliminate duplicates Z: 22 32.033 2.006 0.816 0.948 1.000 0.905 CB 1.324 22 residues pruned to eliminate duplicates Z: 14 15.790 1.927 0.493 0.814 1.000 0.615 CB 1.159 14 residues pruned to eliminate duplicates Z: 18 23.965 1.848 1.014 0.870 1.000 0.824 CB 1.140 18 residues pruned to eliminate duplicates Z: 35 33.569 2.231 0.401 0.572 1.000 0.559 CB 1.718 35 residues pruned to eliminate duplicates Z: 64 39.068 2.085 0.664 0.556 0.905 0.683 CB 1.485 65 residues pruned to eliminate duplicates Z: 8 4.823 1.620 0.371 0.646 0.714 0.571 CB 1.002 8 residues pruned to eliminate duplicates Z: 65 32.719 2.031 0.570 0.508 0.828 0.469 CB 1.536 65 residues pruned to eliminate duplicates Z: 63 45.181 2.228 0.623 0.575 0.887 0.661 CB 1.664 63 residues pruned to eliminate duplicates Z: 13 15.331 1.914 0.704 0.824 0.917 0.667 CB 1.119 13 residues pruned to eliminate duplicates Z: 6 3.644 1.398 0.322 0.663 0.800 0.800 CB 0.948 6 residues pruned to eliminate duplicates Z: 18 33.578 2.296 0.418 0.875 1.000 0.882 CA 1.819 18 residues pruned to eliminate duplicates Z: 19 28.773 2.155 0.572 0.939 1.000 0.944 CB 1.391 19 residues pruned to eliminate duplicates Z: 14 12.517 1.884 0.439 0.812 0.923 0.692 CB 1.058 14 residues pruned to eliminate duplicates Z: 6 7.562 1.979 0.401 0.813 0.800 0.600 CB 1.161 6 residues pruned to eliminate duplicates Z: 20 25.068 1.813 0.890 0.907 1.000 0.789 CB 1.193 20 residues pruned to eliminate duplicates Z: 18 21.993 1.868 0.611 0.937 1.000 0.941 CB 1.234 18 residues pruned to eliminate duplicates Z: 15 19.735 2.116 0.358 0.805 0.929 0.786 CB 1.514 15 residues pruned to eliminate duplicates Z: 14 16.535 1.936 0.582 0.819 1.000 0.615 CB 1.134 14 residues pruned to eliminate duplicates Z: 20 36.606 2.207 0.708 0.821 1.000 0.789 CA 1.687 20 residues pruned to eliminate duplicates Z: 20 27.740 2.142 0.563 0.936 0.947 0.842 CB 1.397 20 residues pruned to eliminate duplicates Z: 20 24.483 1.797 0.879 0.898 1.000 0.737 CB 1.190 20 residues pruned to eliminate duplicates Z: 10 15.837 1.822 0.828 0.854 1.000 0.667 CB 1.171 10 residues pruned to eliminate duplicates Z: 8 8.290 1.797 0.408 0.570 1.000 0.571 CB 1.157 8 residues pruned to eliminate duplicates Z: 10 13.421 1.821 0.873 0.832 0.889 0.889 CB 1.107 10 residues pruned to eliminate duplicates Z: 49 25.610 1.826 0.710 0.612 0.979 0.688 CB 1.087 49 residues pruned to eliminate duplicates Z: 14 15.006 1.874 0.520 0.855 1.000 0.692 CB 1.079 14 residues pruned to eliminate duplicates Z: 15 7.455 1.746 0.287 0.503 0.929 0.571 CB 0.953 Z: 18 26.090 1.904 0.832 0.945 1.000 1.000 CB 1.255 18 residues pruned to eliminate duplicates Z: 34 29.155 2.034 0.716 0.678 0.939 0.545 CB 1.314 34 residues pruned to eliminate duplicates Z: 14 17.462 1.948 0.544 0.857 1.000 0.538 CB 1.187 14 residues pruned to eliminate duplicates Z: 17 35.588 2.221 0.680 0.845 1.000 0.562 CB 1.773 17 residues pruned to eliminate duplicates Z: 17 19.040 1.979 0.476 0.792 0.875 0.500 CB 1.441 17 residues pruned to eliminate duplicates Z: 17 17.151 1.842 0.700 0.850 0.875 0.438 CB 1.159 17 residues pruned to eliminate duplicates Z: 32 17.099 1.935 0.647 0.499 0.871 0.548 CB 1.108 32 residues pruned to eliminate duplicates Z: 19 27.162 1.857 1.013 0.953 1.000 0.667 CB 1.178 19 residues pruned to eliminate duplicates Z: 26 29.375 2.205 0.696 0.568 0.880 0.800 CB 1.670 26 residues pruned to eliminate duplicates Z: 36 35.778 2.173 0.527 0.621 0.943 0.600 CB 1.725 36 residues pruned to eliminate duplicates Z: 13 15.175 1.792 0.488 0.836 1.000 0.750 CB 1.230 12 residues pruned to eliminate duplicates Z: 56 25.901 1.882 0.704 0.504 0.927 0.545 CB 1.170 56 residues pruned to eliminate duplicates Z: 20 33.575 2.203 0.562 0.848 1.000 0.737 CA 1.660 20 residues pruned to eliminate duplicates Z: 15 45.833 2.427 0.754 0.938 1.000 1.000 CA 2.002 15 residues pruned to eliminate duplicates Z: 29 15.691 1.918 0.679 0.453 0.821 0.643 CB 1.176 29 residues pruned to eliminate duplicates Z: 16 21.635 1.961 0.439 0.809 0.933 0.600 CB 1.620 16 residues pruned to eliminate duplicates Z: 9 6.291 1.529 0.223 0.813 1.000 0.625 CB 0.906 8 residues pruned to eliminate duplicates Z: 6 8.682 1.529 0.625 0.760 1.000 0.600 O 1.240 6 residues pruned to eliminate duplicates Z: 40 29.488 2.158 0.382 0.550 0.923 0.718 CB 1.635 40 residues pruned to eliminate duplicates Z: 14 23.375 2.166 0.654 0.793 0.923 0.462 CB 1.517 14 residues pruned to eliminate duplicates Z: 48 37.094 2.107 0.677 0.605 0.957 0.660 CB 1.447 48 residues pruned to eliminate duplicates Z: 9 20.683 2.095 0.950 0.851 1.000 0.750 CB 1.324 9 residues pruned to eliminate duplicates Z: 16 17.265 1.834 0.642 0.807 1.000 0.733 CB 1.133 16 residues pruned to eliminate duplicates Z: 35 40.074 2.227 0.615 0.604 1.000 0.794 CB 1.730 35 residues pruned to eliminate duplicates Z: 9 16.702 1.847 0.771 0.805 1.000 0.500 CB 1.383 9 residues pruned to eliminate duplicates Z: 10 11.181 1.799 0.726 0.766 0.778 0.444 CB 1.219 10 residues pruned to eliminate duplicates Z: 68 45.550 2.152 0.690 0.618 0.955 0.642 CB 1.432 68 residues pruned to eliminate duplicates Z: 14 12.497 1.841 0.369 0.753 0.923 0.692 CB 1.190 14 residues pruned to eliminate duplicates Z: 14 16.578 1.913 0.600 0.835 1.000 0.692 CB 1.125 14 residues pruned to eliminate duplicates Z: 14 14.891 1.916 0.462 0.856 1.000 0.615 CB 1.087 14 residues pruned to eliminate duplicates Z: 10 13.146 1.810 0.759 0.765 0.889 0.889 CB 1.223 10 residues pruned to eliminate duplicates Z: 18 23.726 1.907 0.781 0.928 1.000 0.882 CB 1.186 18 residues pruned to eliminate duplicates Z: 10 12.489 1.826 0.868 0.768 0.778 0.778 CB 1.238 10 residues pruned to eliminate duplicates Z: 7 4.661 1.300 0.349 0.654 1.000 0.667 CB 0.939 7 residues pruned to eliminate duplicates Z: 19 31.078 2.176 0.556 0.852 0.944 0.778 CA 1.695 19 residues pruned to eliminate duplicates Z: 38 30.901 2.172 0.541 0.551 0.919 0.595 CB 1.572 38 residues pruned to eliminate duplicates Z: 15 55.434 2.354 1.225 0.938 1.000 0.500 CB 1.968 15 residues pruned to eliminate duplicates Z: 18 10.742 1.926 0.627 0.487 0.824 0.706 CB 1.022 18 residues pruned to eliminate duplicates Z: 57 41.026 2.110 0.740 0.620 0.911 0.696 CB 1.464 57 residues pruned to eliminate duplicates Z: 57 42.590 2.125 0.760 0.594 0.946 0.714 CB 1.471 57 residues pruned to eliminate duplicates Z: 55 42.154 2.152 0.776 0.632 0.907 0.685 CB 1.461 55 residues pruned to eliminate duplicates Z: 11 13.501 1.999 0.762 0.764 0.900 0.500 CB 1.065 11 residues pruned to eliminate duplicates Z: 18 25.098 1.892 0.845 0.945 1.000 0.941 CB 1.206 18 residues pruned to eliminate duplicates Z: 15 25.312 2.102 0.798 0.791 0.929 0.643 CB 1.493 15 residues pruned to eliminate duplicates Z: 19 27.258 1.814 1.085 0.933 1.000 0.611 CB 1.185 19 residues pruned to eliminate duplicates Z: 9 12.080 1.942 0.708 0.770 0.750 0.500 CB 1.352 9 residues pruned to eliminate duplicates Z: 14 13.522 1.909 0.565 0.782 0.846 0.462 CB 1.157 14 residues pruned to eliminate duplicates Z: 14 22.440 2.164 0.434 0.802 0.923 0.615 CB 1.669 14 residues pruned to eliminate duplicates Z: 11 13.198 1.931 0.459 0.830 1.000 0.600 CB 1.113 11 residues pruned to eliminate duplicates Z: 19 36.631 2.243 0.740 0.848 1.000 0.889 CA 1.640 19 residues pruned to eliminate duplicates Z: 19 24.578 1.823 0.992 0.885 1.000 0.778 CB 1.152 19 residues pruned to eliminate duplicates Z: 51 26.048 1.778 0.801 0.581 0.980 0.580 CB 1.086 51 residues pruned to eliminate duplicates Z: 8 5.023 1.660 0.521 0.508 0.714 0.429 CB 1.045 Z: 17 19.000 2.052 0.615 0.609 0.812 0.562 CB 1.590 17 residues pruned to eliminate duplicates Z: 36 34.354 2.099 0.623 0.720 0.971 0.771 CB 1.439 36 residues pruned to eliminate duplicates Z: 112 55.693 2.127 0.680 0.587 0.928 0.604 CB 1.467 112 residues pruned to eliminate duplicates Z: 18 44.518 2.288 0.838 0.861 1.000 0.882 CB 1.887 18 residues pruned to eliminate duplicates Z: 10 13.082 1.827 0.568 0.850 1.000 0.667 CB 1.128 10 residues pruned to eliminate duplicates Z: 10 7.033 1.715 0.276 0.584 1.000 0.778 CB 0.988 10 residues pruned to eliminate duplicates Z: 22 18.969 1.954 0.667 0.714 0.810 0.714 CB 1.293 22 residues pruned to eliminate duplicates Z: 18 24.750 1.895 0.849 0.951 1.000 0.941 CB 1.181 18 residues pruned to eliminate duplicates 6 1.936 1.350 0.403 0.694 0.800 0.800 CB 0.479 ? Z: 9 10.957 1.708 0.953 0.855 1.000 0.750 CB 0.857 9 residues pruned to eliminate duplicates Z: 22 14.928 2.001 0.516 0.468 0.762 0.524 CB 1.456 22 residues pruned to eliminate duplicates Z: 10 10.999 1.815 0.695 0.759 0.889 0.889 CB 1.065 10 residues pruned to eliminate duplicates Z: 9 4.256 1.573 0.381 0.360 0.750 0.500 CB 1.074 9 residues pruned to eliminate duplicates Z: 15 8.066 1.774 0.375 0.372 0.929 0.857 CB 1.092 15 residues pruned to eliminate duplicates Z: 37 36.366 2.177 0.702 0.589 0.944 0.778 CB 1.591 37 residues pruned to eliminate duplicates Z: 35 31.271 2.105 0.755 0.677 0.941 0.735 CB 1.311 35 residues pruned to eliminate duplicates Z: 13 5.835 1.466 0.433 0.442 0.833 0.583 CB 1.021 13 residues pruned to eliminate duplicates Z: 63 46.403 2.209 0.456 0.597 0.968 0.661 CB 1.725 63 residues pruned to eliminate duplicates Z: 11 9.318 1.889 0.089 0.865 0.900 0.900 CB 1.166 11 residues pruned to eliminate duplicates Z: 7 4.977 1.674 0.508 0.531 1.000 0.833 CB 0.781 7 residues pruned to eliminate duplicates Z: 59 42.669 2.188 0.588 0.562 0.914 0.603 CB 1.660 59 residues pruned to eliminate duplicates Z: 9 2.640 1.330 0.168 0.442 0.750 0.500 CB 0.851 Z: 6 2.001 1.467 0.532 0.294 0.600 0.600 CB 0.835 Z: 7 8.925 1.754 0.431 0.762 0.833 0.500 CB 1.381 7 residues pruned to eliminate duplicates Z: 9 6.884 1.543 0.692 0.604 1.000 0.625 CB 0.845 9 residues pruned to eliminate duplicates Z: 7 7.165 1.675 0.573 0.453 1.000 0.333 CA 1.166 Z: 22 23.741 2.139 0.402 0.819 1.000 0.762 CB 1.310 22 residues pruned to eliminate duplicates Z: 10 10.269 1.884 0.311 0.819 0.889 0.889 CB 1.181 10 residues pruned to eliminate duplicates Z: 42 19.146 1.709 0.685 0.595 0.878 0.512 CB 1.080 42 residues pruned to eliminate duplicates Z: 34 25.737 2.033 0.604 0.580 0.909 0.758 CB 1.398 34 residues pruned to eliminate duplicates Z: 35 30.023 2.094 0.699 0.667 0.941 0.588 CB 1.318 35 residues pruned to eliminate duplicates Z: 6 4.024 1.734 -0.020 0.406 1.000 0.600 CB 1.169 Z: 19 19.464 2.177 0.418 0.490 0.944 0.556 CB 1.589 19 residues pruned to eliminate duplicates Z: 18 25.566 1.891 0.986 0.923 1.000 0.941 CB 1.160 18 residues pruned to eliminate duplicates Z: 17 12.287 1.812 0.383 0.450 0.875 0.438 CB 1.475 17 residues pruned to eliminate duplicates Z: 20 32.109 2.140 0.814 0.922 0.947 0.789 CB 1.409 20 residues pruned to eliminate duplicates Z: 7 7.290 1.482 0.411 0.841 0.833 0.500 CA 1.274 7 residues pruned to eliminate duplicates Z: 10 8.267 1.641 0.625 0.348 0.889 0.778 CB 1.370 10 residues pruned to eliminate duplicates Z: 14 24.049 1.854 1.467 0.939 0.923 0.538 CB 1.098 14 residues pruned to eliminate duplicates Z: 18 25.561 1.854 0.888 0.925 1.000 0.765 CB 1.242 18 residues pruned to eliminate duplicates Z: 14 14.249 1.898 0.660 0.840 1.000 0.385 CB 0.936 14 residues pruned to eliminate duplicates Z: 10 12.818 1.820 0.674 0.805 0.889 0.667 CB 1.209 10 residues pruned to eliminate duplicates Z: 20 22.097 1.810 0.719 0.918 1.000 0.947 CB 1.149 20 residues pruned to eliminate duplicates Z: 45 36.631 2.156 0.749 0.610 0.932 0.659 CB 1.417 45 residues pruned to eliminate duplicates Z: 8 7.021 1.855 0.177 0.619 0.857 0.429 CB 1.267 8 residues pruned to eliminate duplicates Z: 43 35.521 2.124 0.612 0.539 0.952 0.643 CB 1.617 43 residues pruned to eliminate duplicates Z: 10 10.236 1.705 0.875 0.465 0.778 0.444 N 1.421 Z: 6 3.631 1.579 0.556 0.497 0.800 0.600 C 0.828 Z: 35 23.113 2.013 0.740 0.428 0.853 0.529 CB 1.430 35 residues pruned to eliminate duplicates Z: 26 24.547 2.196 0.580 0.508 0.880 0.560 CB 1.595 26 residues pruned to eliminate duplicates Z: 19 40.276 2.134 1.118 0.943 1.000 0.778 CB 1.455 19 residues pruned to eliminate duplicates Z: 16 13.568 1.737 0.691 0.835 0.867 0.600 CB 1.031 16 residues pruned to eliminate duplicates Z: 14 12.907 2.114 0.338 0.529 0.846 0.538 CB 1.454 14 residues pruned to eliminate duplicates Z: 19 9.304 1.812 0.288 0.433 0.944 0.556 CB 1.065 19 residues pruned to eliminate duplicates Z: 6 2.076 1.926 0.049 0.352 0.400 0.400 CB 1.347 Z: 7 2.902 1.458 0.043 0.375 0.833 0.667 C 1.069 7 residues pruned to eliminate duplicates Z: 55 42.386 2.159 0.761 0.623 0.963 0.741 CB 1.404 55 residues pruned to eliminate duplicates Z: 59 40.743 2.123 0.661 0.586 0.931 0.690 CB 1.501 59 residues pruned to eliminate duplicates Z: 15 16.469 1.766 0.831 0.855 0.857 0.571 CB 1.172 15 residues pruned to eliminate duplicates Z: 40 34.656 2.143 0.587 0.519 0.949 0.667 CB 1.688 40 residues pruned to eliminate duplicates Z: 10 9.020 1.677 0.631 0.785 0.778 0.667 CB 1.100 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 7.203 1.725 0.642 0.542 1.000 0.571 CB 0.922 9 residues pruned to eliminate duplicates Z: 7 4.102 1.315 0.746 0.405 1.000 0.500 N 0.806 7 residues pruned to eliminate duplicates Z: 13 8.945 1.827 0.409 0.586 1.000 0.750 CB 0.924 14 residues pruned to eliminate duplicates Z: 6 3.917 1.513 0.166 0.444 0.800 0.600 C 1.315 6 residues pruned to eliminate duplicates Z: 10 16.238 1.856 0.815 0.840 1.000 0.889 CB 1.199 10 residues pruned to eliminate duplicates Z: 23 13.957 1.729 0.665 0.679 0.864 0.409 CB 1.015 33 residues pruned to eliminate duplicates Z: 12 11.781 1.715 0.571 0.664 1.000 0.545 CB 1.133 Z: 10 13.867 1.767 0.805 0.801 1.000 0.778 CB 1.114 12 residues pruned to eliminate duplicates Z: 10 13.572 1.829 0.810 0.821 0.889 0.778 CB 1.163 10 residues pruned to eliminate duplicates Z: 12 12.236 1.795 0.772 0.630 1.000 0.545 CB 1.026 11 residues pruned to eliminate duplicates Z: 10 13.826 1.855 0.704 0.821 0.889 0.778 CB 1.242 10 residues pruned to eliminate duplicates Z: 10 13.881 1.839 0.722 0.769 0.889 0.556 CB 1.296 10 residues pruned to eliminate duplicates Z: 12 15.772 1.963 0.505 0.749 1.000 0.909 CB 1.289 13 residues pruned to eliminate duplicates Z: 12 16.527 1.949 0.584 0.804 1.000 0.727 CB 1.238 12 residues pruned to eliminate duplicates Z: 13 16.475 1.910 0.627 0.763 1.000 0.667 CB 1.211 12 residues pruned to eliminate duplicates Z: 11 17.878 1.968 0.679 0.853 1.000 1.000 CB 1.265 11 residues pruned to eliminate duplicates Z: 15 14.255 1.732 0.571 0.718 0.929 0.714 CB 1.238 15 residues pruned to eliminate duplicates Z: 15 11.592 1.825 0.424 0.689 0.929 0.714 CB 1.080 15 residues pruned to eliminate duplicates Z: 15 13.917 1.781 0.508 0.709 0.929 0.714 CB 1.234 14 residues pruned to eliminate duplicates Z: 13 17.527 1.857 0.635 0.821 1.000 0.833 CB 1.262 14 residues pruned to eliminate duplicates Z: 12 16.634 1.861 0.645 0.845 1.000 0.909 CB 1.218 12 residues pruned to eliminate duplicates Z: 12 16.836 1.864 0.659 0.825 1.000 0.818 CB 1.238 12 residues pruned to eliminate duplicates Z: 12 15.970 1.916 0.668 0.665 1.000 0.636 CA 1.293 12 residues pruned to eliminate duplicates Z: 51 35.433 2.096 0.577 0.574 0.960 0.700 CB 1.471 51 residues pruned to eliminate duplicates Z: 47 36.596 2.166 0.674 0.643 0.913 0.783 CB 1.426 47 residues pruned to eliminate duplicates Z: 60 34.225 2.064 0.589 0.571 0.898 0.695 CB 1.412 60 residues pruned to eliminate duplicates Z: 35 33.009 2.124 0.633 0.703 0.941 0.676 CB 1.442 35 residues pruned to eliminate duplicates Z: 56 39.037 2.107 0.762 0.600 0.909 0.727 CB 1.418 56 residues pruned to eliminate duplicates Z: 77 40.672 2.082 0.654 0.566 0.882 0.671 CB 1.441 77 residues pruned to eliminate duplicates Z: 61 40.578 2.094 0.686 0.640 0.950 0.733 CB 1.371 66 residues pruned to eliminate duplicates Z: 20 34.123 2.163 0.746 0.930 0.947 0.684 CB 1.530 20 residues pruned to eliminate duplicates Z: 50 35.517 2.133 0.573 0.601 0.939 0.653 CB 1.463 50 residues pruned to eliminate duplicates Z: 71 48.708 2.173 0.759 0.654 0.900 0.643 CB 1.466 71 residues pruned to eliminate duplicates Z: 74 38.686 2.093 0.690 0.575 0.877 0.603 CB 1.358 74 residues pruned to eliminate duplicates Z: 27 37.804 2.162 0.849 0.782 1.000 0.769 CB 1.446 27 residues pruned to eliminate duplicates Z: 61 36.061 2.077 0.613 0.593 0.900 0.600 CB 1.413 61 residues pruned to eliminate duplicates Z: 58 39.995 2.085 0.760 0.564 0.947 0.614 CB 1.432 58 residues pruned to eliminate duplicates Z: 58 41.599 2.116 0.759 0.598 0.912 0.596 CB 1.478 58 residues pruned to eliminate duplicates Z: 48 37.340 2.157 0.611 0.619 0.957 0.638 CB 1.464 48 residues pruned to eliminate duplicates Z: 108 53.914 2.156 0.606 0.574 0.916 0.710 CB 1.530 108 residues pruned to eliminate duplicates Z: 28 34.341 2.119 0.860 0.770 1.000 0.815 CB 1.321 28 residues pruned to eliminate duplicates Z: 35 37.601 2.135 0.794 0.685 0.971 0.618 CB 1.464 35 residues pruned to eliminate duplicates Z: 55 39.869 2.130 0.733 0.608 0.907 0.574 CB 1.462 55 residues pruned to eliminate duplicates Z: 48 38.989 2.177 0.764 0.635 0.894 0.681 CB 1.460 48 residues pruned to eliminate duplicates Z: 73 41.775 2.116 0.712 0.594 0.875 0.625 CB 1.420 73 residues pruned to eliminate duplicates Z: 27 36.477 2.178 0.862 0.800 0.962 0.808 CB 1.411 27 residues pruned to eliminate duplicates Z: 56 40.779 2.151 0.752 0.621 0.909 0.709 CB 1.432 56 residues pruned to eliminate duplicates Z: 36 37.812 2.101 0.892 0.705 0.943 0.600 CB 1.415 36 residues pruned to eliminate duplicates Z: 57 34.595 2.037 0.642 0.581 0.946 0.643 CB 1.351 57 residues pruned to eliminate duplicates Z: 103 56.853 2.151 0.741 0.616 0.902 0.676 CB 1.493 103 residues pruned to eliminate duplicates Z: 68 47.659 2.175 0.647 0.626 0.955 0.627 CB 1.511 68 residues pruned to eliminate duplicates Z: 50 35.117 2.040 0.639 0.595 0.959 0.673 CB 1.429 50 residues pruned to eliminate duplicates Z: 37 37.709 2.087 0.853 0.688 0.972 0.778 CB 1.407 37 residues pruned to eliminate duplicates Z: 68 42.616 2.122 0.766 0.563 0.896 0.552 CB 1.460 68 residues pruned to eliminate duplicates Z: 55 41.772 2.168 0.776 0.607 0.907 0.667 CB 1.470 55 residues pruned to eliminate duplicates Z: 70 42.327 2.097 0.703 0.584 0.957 0.652 CB 1.376 70 residues pruned to eliminate duplicates Z: 57 42.648 2.149 0.780 0.608 0.929 0.679 CB 1.448 57 residues pruned to eliminate duplicates Z: 48 42.747 2.178 0.792 0.635 0.979 0.809 CB 1.438 48 residues pruned to eliminate duplicates Z: 49 35.598 2.119 0.698 0.589 0.958 0.667 CB 1.368 49 residues pruned to eliminate duplicates Z: 74 41.461 2.109 0.666 0.593 0.904 0.575 CB 1.398 74 residues pruned to eliminate duplicates Z: 49 40.745 2.151 0.761 0.632 0.958 0.625 CB 1.432 49 residues pruned to eliminate duplicates Z: 59 44.520 2.128 0.799 0.620 0.966 0.655 CB 1.412 59 residues pruned to eliminate duplicates Z: 76 41.943 2.064 0.745 0.556 0.907 0.533 CB 1.404 76 residues pruned to eliminate duplicates Z: 55 40.536 2.135 0.753 0.584 0.944 0.500 CB 1.440 55 residues pruned to eliminate duplicates Z: 48 38.997 2.159 0.777 0.640 0.957 0.723 CB 1.358 48 residues pruned to eliminate duplicates Z: 49 38.434 2.135 0.785 0.602 0.938 0.708 CB 1.409 49 residues pruned to eliminate duplicates Z: 49 39.149 2.147 0.755 0.629 0.938 0.708 CB 1.417 49 residues pruned to eliminate duplicates Z: 38 25.380 2.069 0.740 0.512 0.811 0.486 CB 1.412 38 residues pruned to eliminate duplicates Z: 48 36.180 2.137 0.656 0.603 0.979 0.617 CB 1.382 48 residues pruned to eliminate duplicates Z: 80 38.936 2.058 0.710 0.538 0.899 0.519 CB 1.334 80 residues pruned to eliminate duplicates Z: 73 39.267 2.107 0.682 0.563 0.917 0.583 CB 1.340 73 residues pruned to eliminate duplicates Z: 56 42.149 2.151 0.738 0.612 0.964 0.636 CB 1.420 56 residues pruned to eliminate duplicates Z: 49 25.408 1.993 0.637 0.428 0.854 0.583 CB 1.418 49 residues pruned to eliminate duplicates Z: 55 45.156 2.161 0.812 0.619 0.963 0.667 CB 1.456 55 residues pruned to eliminate duplicates Z: 77 49.156 2.159 0.760 0.593 0.947 0.579 CB 1.433 77 residues pruned to eliminate duplicates Z: 28 22.334 2.081 0.744 0.423 0.889 0.593 CB 1.443 28 residues pruned to eliminate duplicates Z: 75 44.917 2.141 0.637 0.612 0.932 0.622 CB 1.437 75 residues pruned to eliminate duplicates Z: 21 26.627 2.216 0.718 0.605 0.850 0.600 CB 1.665 21 residues pruned to eliminate duplicates Z: 40 29.704 2.041 0.694 0.545 0.897 0.564 CB 1.467 40 residues pruned to eliminate duplicates Z: 23 21.835 2.072 0.533 0.622 0.909 0.682 CB 1.438 23 residues pruned to eliminate duplicates Z: 18 19.945 2.020 0.513 0.617 0.824 0.471 CB 1.720 18 residues pruned to eliminate duplicates Z: 29 24.040 2.120 0.649 0.578 0.857 0.607 CB 1.407 29 residues pruned to eliminate duplicates Z: 19 22.006 2.050 0.475 0.617 0.889 0.500 CB 1.728 19 residues pruned to eliminate duplicates Z: 18 24.669 2.095 0.534 0.669 0.941 0.588 CB 1.692 18 residues pruned to eliminate duplicates Z: 22 20.219 2.065 0.459 0.614 0.857 0.571 CB 1.533 22 residues pruned to eliminate duplicates Z: 23 20.776 2.015 0.542 0.639 0.864 0.500 CB 1.450 23 residues pruned to eliminate duplicates Z: 23 18.426 1.989 0.423 0.599 0.864 0.500 CB 1.462 23 residues pruned to eliminate duplicates Z: 59 40.990 2.127 0.575 0.583 0.914 0.586 CB 1.624 59 residues pruned to eliminate duplicates Z: 29 24.349 2.082 0.607 0.586 0.857 0.607 CB 1.477 29 residues pruned to eliminate duplicates Z: 22 20.206 2.064 0.505 0.649 0.905 0.524 CB 1.365 22 residues pruned to eliminate duplicates Z: 24 20.554 1.972 0.511 0.580 0.870 0.522 CB 1.531 24 residues pruned to eliminate duplicates Z: 57 36.604 2.119 0.601 0.542 0.875 0.589 CB 1.581 57 residues pruned to eliminate duplicates Z: 23 22.492 1.999 0.575 0.621 0.864 0.500 CB 1.574 23 residues pruned to eliminate duplicates Z: 23 21.446 2.003 0.592 0.641 0.864 0.545 CB 1.456 23 residues pruned to eliminate duplicates Z: 72 44.418 2.148 0.654 0.558 0.887 0.577 CB 1.581 79 residues pruned to eliminate duplicates Z: 6 5.952 1.748 0.505 0.475 1.000 0.400 CA 1.038 Z: 6 7.937 1.768 0.950 0.316 0.800 0.200 N 1.577 5 residues pruned to eliminate duplicates Z: 6 4.810 1.648 1.003 0.308 0.800 0.600 CA 1.009 Z: 8 9.133 1.768 0.684 0.429 1.000 0.286 CB 1.248 8 residues pruned to eliminate duplicates Z: 38 30.677 2.162 0.504 0.549 0.919 0.730 CB 1.609 38 residues pruned to eliminate duplicates Z: 61 38.141 2.136 0.554 0.544 0.917 0.550 CB 1.551 69 residues pruned to eliminate duplicates Z: 7 8.082 1.859 0.487 0.485 1.000 0.500 CB 1.211 7 residues pruned to eliminate duplicates Z: 36 36.692 2.229 0.595 0.598 0.943 0.714 CB 1.685 36 residues pruned to eliminate duplicates Z: 37 35.734 2.196 0.529 0.579 0.972 0.639 CB 1.690 37 residues pruned to eliminate duplicates Z: 38 37.831 2.152 0.677 0.582 0.919 0.730 CA 1.734 38 residues pruned to eliminate duplicates Z: 38 30.797 2.155 0.544 0.541 0.946 0.486 CB 1.545 38 residues pruned to eliminate duplicates Z: 80 44.387 2.175 0.570 0.541 0.911 0.595 CB 1.541 61 residues pruned to eliminate duplicates Z: 17 37.464 2.261 0.644 0.847 1.000 0.812 CB 1.870 17 residues pruned to eliminate duplicates Z: 105 57.078 2.158 0.714 0.622 0.933 0.596 CB 1.446 75 residues pruned to eliminate duplicates Z: 16 40.135 2.334 0.695 0.871 1.000 0.800 CB 1.910 16 residues pruned to eliminate duplicates Z: 38 30.888 2.115 0.522 0.565 0.919 0.514 CB 1.613 38 residues pruned to eliminate duplicates Z: 36 28.139 2.192 0.387 0.558 0.914 0.629 CB 1.617 36 residues pruned to eliminate duplicates Z: 104 58.335 2.199 0.620 0.637 0.951 0.641 CB 1.491 103 residues pruned to eliminate duplicates Z: 13 39.437 2.432 0.636 0.918 1.000 0.833 CA 2.018 13 residues pruned to eliminate duplicates Z: 37 31.115 2.181 0.411 0.561 0.917 0.611 CB 1.733 37 residues pruned to eliminate duplicates Z: 36 35.008 2.186 0.528 0.599 0.971 0.686 CB 1.659 36 residues pruned to eliminate duplicates Z: 28 31.581 2.225 0.577 0.611 0.926 0.667 CB 1.683 28 residues pruned to eliminate duplicates Z: 26 33.360 2.128 0.821 0.653 0.920 0.760 CB 1.623 26 residues pruned to eliminate duplicates Z: 63 53.593 2.251 0.616 0.606 0.968 0.677 CB 1.747 63 residues pruned to eliminate duplicates Z: 63 51.620 2.241 0.596 0.594 0.984 0.694 CB 1.702 63 residues pruned to eliminate duplicates Z: 16 20.865 2.072 0.595 0.633 0.933 0.667 CA 1.541 16 residues pruned to eliminate duplicates Z: 34 31.879 2.217 0.448 0.603 0.970 0.636 CB 1.617 34 residues pruned to eliminate duplicates Z: 37 39.823 2.244 0.641 0.581 0.972 0.722 CB 1.714 37 residues pruned to eliminate duplicates Z: 6 7.431 1.971 0.690 0.376 1.000 0.400 CA 1.139 6 residues pruned to eliminate duplicates Z: 37 39.491 2.247 0.653 0.579 0.944 0.750 CB 1.739 37 residues pruned to eliminate duplicates Z: 64 47.848 2.239 0.580 0.581 0.921 0.603 CB 1.712 64 residues pruned to eliminate duplicates Z: 82 49.135 2.173 0.618 0.552 0.889 0.617 CB 1.660 82 residues pruned to eliminate duplicates Z: 58 41.462 2.162 0.621 0.520 0.947 0.544 CB 1.622 58 residues pruned to eliminate duplicates Z: 39 37.118 2.192 0.557 0.591 0.974 0.737 CB 1.660 39 residues pruned to eliminate duplicates Z: 63 51.388 2.244 0.598 0.610 0.968 0.661 CB 1.694 63 residues pruned to eliminate duplicates Z: 53 35.848 2.130 0.673 0.524 0.923 0.615 CB 1.476 53 residues pruned to eliminate duplicates Z: 55 54.543 2.235 0.745 0.628 0.963 0.759 CB 1.751 55 residues pruned to eliminate duplicates Z: 41 37.144 2.170 0.625 0.586 0.925 0.750 CB 1.659 41 residues pruned to eliminate duplicates Z: 84 53.123 2.170 0.619 0.603 0.904 0.627 CB 1.666 84 residues pruned to eliminate duplicates Z: 65 52.292 2.226 0.620 0.606 0.969 0.656 CB 1.691 65 residues pruned to eliminate duplicates Z: 64 52.228 2.237 0.596 0.601 0.984 0.730 CB 1.700 64 residues pruned to eliminate duplicates Z: 64 49.640 2.209 0.641 0.566 0.937 0.698 CB 1.729 64 residues pruned to eliminate duplicates Z: 29 37.711 2.256 0.768 0.597 0.929 0.786 CB 1.753 29 residues pruned to eliminate duplicates Z: 63 51.312 2.246 0.619 0.618 0.952 0.742 CB 1.685 63 residues pruned to eliminate duplicates Z: 38 43.600 2.232 0.751 0.584 0.973 0.703 CB 1.739 38 residues pruned to eliminate duplicates Z: 20 40.307 2.257 0.813 0.835 1.000 0.737 CA 1.693 20 residues pruned to eliminate duplicates Z: 37 40.119 2.246 0.611 0.602 0.972 0.806 CB 1.725 37 residues pruned to eliminate duplicates Z: 36 43.555 2.244 0.697 0.593 1.000 0.714 CB 1.768 36 residues pruned to eliminate duplicates Z: 64 49.738 2.246 0.537 0.602 0.968 0.698 CB 1.700 64 residues pruned to eliminate duplicates Z: 64 53.743 2.236 0.611 0.613 0.968 0.651 CB 1.744 64 residues pruned to eliminate duplicates Z: 62 53.155 2.232 0.655 0.611 0.967 0.590 CB 1.715 62 residues pruned to eliminate duplicates Z: 84 57.992 2.202 0.652 0.582 0.952 0.663 CB 1.699 84 residues pruned to eliminate duplicates Z: 36 42.770 2.266 0.604 0.607 1.000 0.800 CA 1.797 36 residues pruned to eliminate duplicates Z: 46 48.962 2.198 0.745 0.626 0.978 0.667 CA 1.728 46 residues pruned to eliminate duplicates Z: 6 6.663 1.846 0.429 0.373 1.000 0.800 CA 1.294 6 residues pruned to eliminate duplicates Z: 62 49.780 2.252 0.543 0.625 0.934 0.738 CB 1.746 62 residues pruned to eliminate duplicates Z: 64 52.091 2.226 0.544 0.630 0.984 0.635 CB 1.717 64 residues pruned to eliminate duplicates Z: 62 52.780 2.257 0.550 0.629 0.984 0.770 CB 1.739 62 residues pruned to eliminate duplicates Z: 64 48.494 2.221 0.609 0.615 0.921 0.698 CB 1.665 64 residues pruned to eliminate duplicates 223 residues left after pruning, divided into chains as follows: A: 69 B: 11 C: 37 D: 68 E: 38 CC for partial structure against native data = 46.17 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.407, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.468, Connect. = 0.784 for dens.mod. cycle 2 = 0.300, Contrast = 0.557, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.559, Connect. = 0.809 for dens.mod. cycle 4 = 0.300, Contrast = 0.566, Connect. = 0.810 for dens.mod. cycle 5 = 0.300, Contrast = 0.567, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.570, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.571, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.572, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.573, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1404 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 333 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 45.588 2.337 0.870 0.843 1.000 0.765 CB 1.885 B: 17 35.438 2.305 0.535 0.816 1.000 0.750 CB 1.901 17 residues pruned to eliminate duplicates C: 18 41.185 2.345 0.605 0.880 1.000 0.882 CB 1.923 18 residues pruned to eliminate duplicates D: 18 34.122 2.182 0.800 0.933 1.000 0.706 CB 1.470 E: 18 40.209 2.316 0.691 0.849 1.000 0.824 CA 1.845 18 residues pruned to eliminate duplicates F: 17 45.302 2.361 0.819 0.852 1.000 0.938 CB 1.951 17 residues pruned to eliminate duplicates G: 68 39.870 2.073 0.728 0.630 0.925 0.672 CB 1.300 H: 16 40.253 2.328 0.732 0.834 1.000 0.867 CA 1.933 16 residues pruned to eliminate duplicates I: 20 35.195 2.210 0.793 0.778 0.895 0.684 CB 1.783 J: 17 40.890 2.330 0.728 0.844 1.000 0.812 CA 1.890 17 residues pruned to eliminate duplicates K: 18 47.577 2.358 0.861 0.841 1.000 0.824 CA 1.962 18 residues pruned to eliminate duplicates L: 15 48.135 2.345 0.999 0.949 1.000 0.857 CB 1.895 16 residues pruned to eliminate duplicates M: 19 42.743 2.269 0.825 0.835 1.000 0.889 CB 1.823 19 residues pruned to eliminate duplicates N: 18 44.991 2.340 0.781 0.869 1.000 0.941 CB 1.912 18 residues pruned to eliminate duplicates O: 20 39.562 2.235 0.848 0.816 1.000 0.579 CA 1.669 19 residues pruned to eliminate duplicates P: 17 47.811 2.357 0.930 0.845 1.000 0.812 CB 1.955 17 residues pruned to eliminate duplicates Q: 20 35.850 2.209 0.625 0.835 1.000 0.842 CA 1.717 20 residues pruned to eliminate duplicates R: 18 30.241 2.091 0.696 0.954 1.000 0.824 CB 1.422 18 residues pruned to eliminate duplicates S: 21 31.637 2.147 0.939 0.854 0.950 0.750 CB 1.321 18 residues pruned to eliminate duplicates T: 17 40.220 2.315 0.731 0.839 1.000 0.750 CB 1.874 18 residues pruned to eliminate duplicates U: 19 39.865 2.288 0.692 0.840 1.000 0.722 CA 1.811 19 residues pruned to eliminate duplicates V: 17 16.922 1.906 0.371 0.827 0.938 0.750 CB 1.301 W: 18 34.652 2.091 0.976 0.945 1.000 0.882 CB 1.408 18 residues pruned to eliminate duplicates X: 19 35.041 2.124 1.008 0.935 1.000 0.833 CB 1.350 21 residues pruned to eliminate duplicates Y: 16 39.770 2.338 0.671 0.852 1.000 0.933 CB 1.945 16 residues pruned to eliminate duplicates Z: 17 52.877 2.348 1.138 0.854 1.000 0.625 CB 1.945 17 residues pruned to eliminate duplicates Z: 18 49.416 2.358 0.887 0.865 1.000 0.882 CB 1.973 18 residues pruned to eliminate duplicates Z: 18 45.841 2.346 0.814 0.859 1.000 0.882 CA 1.923 18 residues pruned to eliminate duplicates Z: 15 10.338 1.984 0.493 0.441 0.857 0.786 CB 1.156 Z: 19 41.487 2.283 0.796 0.844 1.000 0.778 CA 1.774 19 residues pruned to eliminate duplicates Z: 34 21.909 2.128 0.425 0.413 0.879 0.455 CB 1.567 28 residues pruned to eliminate duplicates Z: 31 12.283 1.906 0.403 0.384 0.767 0.400 CB 1.238 23 residues pruned to eliminate duplicates Z: 21 17.617 2.046 0.498 0.636 0.850 0.450 CB 1.331 21 residues pruned to eliminate duplicates Z: 19 44.507 2.261 0.900 0.848 1.000 0.444 CB 1.811 19 residues pruned to eliminate duplicates Z: 18 28.958 2.094 0.776 0.933 0.941 0.824 CB 1.401 18 residues pruned to eliminate duplicates Z: 19 36.222 2.283 0.556 0.834 1.000 0.722 CA 1.802 19 residues pruned to eliminate duplicates Z: 22 25.433 1.916 0.604 0.898 1.000 0.762 CB 1.292 22 residues pruned to eliminate duplicates Z: 37 31.579 2.175 0.596 0.525 0.889 0.528 CB 1.664 29 residues pruned to eliminate duplicates Z: 18 41.340 2.286 0.785 0.836 1.000 0.706 CB 1.839 18 residues pruned to eliminate duplicates Z: 19 32.304 2.109 0.910 0.939 1.000 0.833 CB 1.313 19 residues pruned to eliminate duplicates Z: 33 29.808 2.136 0.600 0.621 0.906 0.625 CB 1.518 33 residues pruned to eliminate duplicates Z: 18 39.238 2.311 0.651 0.836 1.000 0.765 CB 1.867 18 residues pruned to eliminate duplicates Z: 50 33.464 1.986 0.801 0.591 0.980 0.551 CB 1.251 50 residues pruned to eliminate duplicates Z: 65 44.398 2.117 0.759 0.604 0.969 0.531 CB 1.393 48 residues pruned to eliminate duplicates Z: 19 35.562 2.173 0.925 0.949 1.000 0.778 CB 1.383 18 residues pruned to eliminate duplicates Z: 17 49.816 2.358 0.994 0.866 1.000 0.625 CB 1.938 23 residues pruned to eliminate duplicates Z: 61 52.267 2.241 0.589 0.608 0.983 0.700 CB 1.739 48 residues pruned to eliminate duplicates Z: 19 29.091 2.022 0.662 0.914 1.000 0.722 CA 1.443 19 residues pruned to eliminate duplicates Z: 17 45.202 2.324 0.883 0.859 1.000 0.812 CB 1.901 17 residues pruned to eliminate duplicates Z: 19 45.947 2.282 0.965 0.847 1.000 0.722 CB 1.792 19 residues pruned to eliminate duplicates Z: 16 35.541 2.243 0.657 0.840 1.000 0.800 CB 1.841 16 residues pruned to eliminate duplicates Z: 37 35.521 2.179 0.521 0.565 0.972 0.694 CB 1.726 37 residues pruned to eliminate duplicates Z: 15 20.854 2.093 0.380 0.815 1.000 0.500 CB 1.468 15 residues pruned to eliminate duplicates Z: 33 33.684 2.174 0.684 0.604 0.906 0.688 CB 1.625 33 residues pruned to eliminate duplicates Z: 17 46.536 2.379 0.888 0.851 1.000 0.750 CB 1.917 17 residues pruned to eliminate duplicates Z: 18 35.331 2.232 0.743 0.814 0.941 0.706 CB 1.781 18 residues pruned to eliminate duplicates Z: 6 3.509 1.891 -0.290 0.520 1.000 0.600 CB 1.146 Z: 22 27.686 2.120 0.531 0.855 1.000 0.714 CB 1.374 22 residues pruned to eliminate duplicates Z: 15 18.879 2.028 0.579 0.820 0.929 0.571 CB 1.285 15 residues pruned to eliminate duplicates Z: 18 36.539 2.297 0.603 0.884 0.941 0.941 CB 1.848 18 residues pruned to eliminate duplicates Z: 63 46.398 2.185 0.570 0.577 0.952 0.613 CB 1.676 62 residues pruned to eliminate duplicates Z: 63 48.500 2.202 0.604 0.593 0.952 0.661 CB 1.678 63 residues pruned to eliminate duplicates Z: 15 22.624 2.072 0.720 0.840 1.000 0.643 CB 1.266 15 residues pruned to eliminate duplicates Z: 19 44.783 2.218 0.886 0.888 1.000 0.722 CA 1.817 26 residues pruned to eliminate duplicates Z: 14 15.871 2.097 0.349 0.769 0.846 0.615 CB 1.449 14 residues pruned to eliminate duplicates Z: 80 49.364 2.072 0.805 0.574 0.949 0.620 CB 1.456 73 residues pruned to eliminate duplicates Z: 57 35.586 2.092 0.740 0.594 0.911 0.643 CB 1.312 57 residues pruned to eliminate duplicates Z: 56 33.592 2.042 0.714 0.533 0.945 0.600 CB 1.326 56 residues pruned to eliminate duplicates Z: 15 17.376 2.068 0.145 0.826 1.000 0.714 CB 1.480 15 residues pruned to eliminate duplicates Z: 6 8.365 1.459 0.884 0.828 1.000 1.000 CB 1.024 6 residues pruned to eliminate duplicates Z: 19 31.578 2.106 1.049 0.939 0.944 0.722 CB 1.269 19 residues pruned to eliminate duplicates Z: 15 12.970 1.961 0.175 0.808 0.857 0.571 CB 1.342 15 residues pruned to eliminate duplicates Z: 19 32.988 2.053 0.941 0.940 1.000 0.722 CB 1.356 19 residues pruned to eliminate duplicates Z: 18 36.233 2.175 0.943 0.947 1.000 0.941 CB 1.438 18 residues pruned to eliminate duplicates Z: 54 41.645 2.189 0.570 0.605 0.943 0.717 CB 1.597 54 residues pruned to eliminate duplicates Z: 24 19.724 2.086 0.588 0.482 0.783 0.478 CB 1.616 24 residues pruned to eliminate duplicates Z: 15 19.852 2.080 0.582 0.831 1.000 0.786 CB 1.211 15 residues pruned to eliminate duplicates Z: 19 27.880 2.128 0.613 0.932 1.000 0.889 CB 1.337 19 residues pruned to eliminate duplicates Z: 13 17.098 2.065 0.388 0.836 0.917 0.667 CB 1.406 13 residues pruned to eliminate duplicates Z: 19 29.863 2.033 0.750 0.941 1.000 0.889 CB 1.373 19 residues pruned to eliminate duplicates Z: 24 17.745 1.948 0.685 0.444 0.913 0.739 CB 1.309 24 residues pruned to eliminate duplicates Z: 49 31.961 1.987 0.786 0.581 0.979 0.583 CB 1.229 49 residues pruned to eliminate duplicates Z: 7 8.766 2.068 0.316 0.669 0.833 0.833 CB 1.350 7 residues pruned to eliminate duplicates Z: 47 33.780 2.063 0.693 0.644 0.913 0.674 CB 1.365 47 residues pruned to eliminate duplicates Z: 42 25.455 2.094 0.488 0.481 0.902 0.561 CB 1.442 42 residues pruned to eliminate duplicates Z: 13 21.667 2.147 0.592 0.826 1.000 0.833 CB 1.380 13 residues pruned to eliminate duplicates Z: 22 11.586 1.957 0.305 0.399 0.857 0.381 CB 1.285 22 residues pruned to eliminate duplicates Z: 22 25.940 2.115 0.523 0.846 1.000 0.857 CB 1.306 22 residues pruned to eliminate duplicates Z: 16 17.606 1.939 0.714 0.821 0.933 0.533 CB 1.109 16 residues pruned to eliminate duplicates Z: 11 8.401 1.842 0.391 0.476 0.800 0.700 CB 1.328 11 residues pruned to eliminate duplicates Z: 16 34.307 2.271 0.579 0.829 1.000 0.800 CA 1.859 16 residues pruned to eliminate duplicates Z: 42 30.411 2.024 0.757 0.613 0.902 0.537 CB 1.331 42 residues pruned to eliminate duplicates Z: 7 10.072 1.941 0.340 0.832 0.833 0.833 CB 1.424 7 residues pruned to eliminate duplicates Z: 21 24.528 2.123 0.656 0.843 0.950 0.650 CB 1.222 21 residues pruned to eliminate duplicates Z: 6 3.766 1.920 0.154 0.452 0.800 0.400 CB 0.998 6 residues pruned to eliminate duplicates Z: 14 9.117 1.782 0.612 0.378 0.769 0.538 CA 1.303 14 residues pruned to eliminate duplicates Z: 18 29.448 2.069 0.656 0.939 1.000 0.824 CB 1.448 18 residues pruned to eliminate duplicates Z: 16 15.631 1.955 0.512 0.825 0.867 0.667 CB 1.189 16 residues pruned to eliminate duplicates Z: 14 17.591 2.081 0.590 0.710 0.846 0.462 CB 1.440 14 residues pruned to eliminate duplicates Z: 18 37.115 2.092 0.997 0.947 1.000 0.824 CA 1.489 18 residues pruned to eliminate duplicates Z: 16 14.775 1.924 0.633 0.794 0.867 0.667 CB 1.082 16 residues pruned to eliminate duplicates Z: 15 23.868 2.095 0.766 0.845 1.000 0.714 CB 1.282 15 residues pruned to eliminate duplicates Z: 34 32.220 2.052 0.861 0.709 0.970 0.667 CB 1.252 34 residues pruned to eliminate duplicates Z: 20 31.806 2.119 0.894 0.933 0.895 0.789 CB 1.418 20 residues pruned to eliminate duplicates Z: 15 16.549 2.078 0.211 0.822 0.929 0.643 CB 1.432 15 residues pruned to eliminate duplicates Z: 22 12.789 1.951 0.488 0.350 0.857 0.524 CB 1.319 22 residues pruned to eliminate duplicates Z: 19 27.226 2.165 0.437 0.949 1.000 0.889 CB 1.424 19 residues pruned to eliminate duplicates Z: 17 46.480 2.337 0.869 0.885 1.000 0.875 CB 1.920 17 residues pruned to eliminate duplicates Z: 18 28.176 2.043 0.722 0.930 1.000 0.941 CB 1.358 18 residues pruned to eliminate duplicates Z: 28 17.593 1.879 0.445 0.548 0.889 0.519 CB 1.338 28 residues pruned to eliminate duplicates Z: 49 37.162 2.070 0.824 0.603 0.958 0.708 CB 1.344 49 residues pruned to eliminate duplicates Z: 19 29.054 2.034 0.879 0.945 0.944 0.778 CB 1.313 19 residues pruned to eliminate duplicates Z: 21 29.302 2.177 0.890 0.836 0.900 0.850 CB 1.324 21 residues pruned to eliminate duplicates Z: 15 8.476 1.939 0.274 0.416 0.857 0.500 CB 1.168 15 residues pruned to eliminate duplicates Z: 16 20.649 1.951 0.675 0.860 0.933 0.600 CB 1.286 16 residues pruned to eliminate duplicates Z: 17 29.660 2.237 0.515 0.949 1.000 0.938 CB 1.509 17 residues pruned to eliminate duplicates Z: 15 21.308 2.048 0.542 0.803 1.000 0.643 CB 1.383 15 residues pruned to eliminate duplicates Z: 18 37.015 2.118 0.995 0.959 1.000 1.000 CB 1.456 18 residues pruned to eliminate duplicates Z: 38 37.720 2.157 0.661 0.570 0.973 0.649 CB 1.662 38 residues pruned to eliminate duplicates Z: 53 32.569 1.969 0.804 0.548 0.962 0.538 CB 1.261 53 residues pruned to eliminate duplicates Z: 19 35.732 2.254 0.564 0.850 1.000 0.778 CA 1.770 19 residues pruned to eliminate duplicates Z: 7 18.932 2.166 0.891 0.869 1.000 0.333 CB 1.378 7 residues pruned to eliminate duplicates Z: 9 2.706 1.871 0.108 0.380 0.500 0.375 CB 1.049 9 residues pruned to eliminate duplicates Z: 18 26.811 2.071 0.570 0.934 1.000 0.882 CB 1.395 18 residues pruned to eliminate duplicates Z: 18 34.147 2.093 0.886 0.952 1.000 0.941 CB 1.446 18 residues pruned to eliminate duplicates Z: 15 19.231 2.058 0.464 0.839 1.000 0.786 CB 1.274 15 residues pruned to eliminate duplicates Z: 19 34.681 2.047 1.093 0.937 1.000 0.889 CB 1.328 19 residues pruned to eliminate duplicates Z: 70 42.913 2.111 0.704 0.606 0.957 0.652 CB 1.358 70 residues pruned to eliminate duplicates Z: 21 19.395 2.021 0.725 0.484 0.950 0.700 CB 1.331 21 residues pruned to eliminate duplicates Z: 18 32.175 2.003 1.151 0.930 1.000 0.529 CB 1.266 18 residues pruned to eliminate duplicates Z: 18 38.551 2.269 0.658 0.876 1.000 0.882 CA 1.806 18 residues pruned to eliminate duplicates Z: 19 30.017 2.159 0.632 0.914 1.000 0.889 CB 1.420 19 residues pruned to eliminate duplicates Z: 21 14.500 2.011 0.635 0.477 0.750 0.400 CB 1.346 21 residues pruned to eliminate duplicates Z: 35 35.694 2.079 0.902 0.679 0.971 0.765 CB 1.353 35 residues pruned to eliminate duplicates Z: 36 34.028 2.180 0.506 0.623 0.914 0.657 CB 1.706 36 residues pruned to eliminate duplicates Z: 19 17.097 2.151 0.796 0.509 0.944 0.667 CB 1.094 19 residues pruned to eliminate duplicates Z: 11 11.641 1.957 0.279 0.725 1.000 0.600 CB 1.201 11 residues pruned to eliminate duplicates Z: 16 16.348 1.927 0.394 0.821 0.933 0.533 CB 1.274 16 residues pruned to eliminate duplicates Z: 18 32.313 2.062 0.872 0.934 1.000 0.765 CB 1.416 18 residues pruned to eliminate duplicates Z: 18 43.956 2.351 0.705 0.873 1.000 0.941 CA 1.937 18 residues pruned to eliminate duplicates Z: 18 34.407 2.087 0.914 0.942 1.000 0.529 CB 1.449 18 residues pruned to eliminate duplicates Z: 13 7.114 1.832 0.401 0.525 0.917 0.583 CB 0.852 13 residues pruned to eliminate duplicates Z: 7 6.575 2.070 0.359 0.537 0.667 0.667 CB 1.380 7 residues pruned to eliminate duplicates Z: 55 38.894 2.036 0.842 0.625 0.963 0.722 CB 1.303 55 residues pruned to eliminate duplicates Z: 16 11.628 1.840 0.569 0.402 0.867 0.600 CB 1.330 16 residues pruned to eliminate duplicates Z: 10 7.917 1.682 0.616 0.767 0.778 0.444 CB 0.985 Z: 35 35.396 2.164 0.642 0.603 0.941 0.588 CB 1.646 35 residues pruned to eliminate duplicates Z: 16 11.058 1.888 0.252 0.791 0.800 0.667 CB 1.169 16 residues pruned to eliminate duplicates Z: 9 8.262 1.732 0.425 0.783 0.875 0.750 CB 1.054 9 residues pruned to eliminate duplicates Z: 15 19.364 2.053 0.633 0.791 0.929 0.500 CB 1.288 15 residues pruned to eliminate duplicates Z: 62 48.838 2.216 0.544 0.613 0.967 0.672 CB 1.698 62 residues pruned to eliminate duplicates Z: 15 14.150 1.973 0.538 0.485 0.929 0.571 CB 1.362 15 residues pruned to eliminate duplicates Z: 14 19.384 2.093 0.450 0.780 0.923 0.692 CB 1.499 14 residues pruned to eliminate duplicates Z: 26 34.508 2.100 0.989 0.806 1.000 0.520 CB 1.265 26 residues pruned to eliminate duplicates Z: 40 34.585 2.016 0.837 0.651 0.974 0.667 CB 1.333 40 residues pruned to eliminate duplicates Z: 14 24.748 2.071 0.802 0.850 1.000 0.846 CB 1.363 14 residues pruned to eliminate duplicates Z: 15 21.488 2.057 0.688 0.856 1.000 0.643 CB 1.220 15 residues pruned to eliminate duplicates Z: 13 20.010 2.144 0.404 0.814 0.917 0.667 CB 1.593 13 residues pruned to eliminate duplicates Z: 15 15.630 1.958 0.452 0.817 0.857 0.429 CB 1.303 15 residues pruned to eliminate duplicates Z: 8 4.926 1.682 0.393 0.267 1.000 0.286 CB 1.037 Z: 15 19.537 2.042 0.386 0.807 0.929 0.714 CB 1.521 15 residues pruned to eliminate duplicates Z: 47 33.227 2.038 0.747 0.633 0.935 0.761 CB 1.298 47 residues pruned to eliminate duplicates Z: 7 2.645 1.531 0.519 0.511 0.667 0.167 CB 0.689 Z: 19 30.818 1.986 0.859 0.916 1.000 0.778 CB 1.390 19 residues pruned to eliminate duplicates Z: 19 31.848 2.194 0.526 0.822 1.000 0.889 CA 1.695 19 residues pruned to eliminate duplicates Z: 11 11.714 1.514 0.613 0.722 1.000 0.300 CB 1.242 11 residues pruned to eliminate duplicates Z: 34 33.640 2.096 0.764 0.691 1.000 0.636 CB 1.330 34 residues pruned to eliminate duplicates Z: 27 34.068 2.070 0.959 0.809 1.000 0.577 CB 1.259 27 residues pruned to eliminate duplicates Z: 19 44.122 2.280 0.772 0.858 1.000 0.889 CB 1.896 19 residues pruned to eliminate duplicates Z: 35 34.605 2.246 0.446 0.571 0.971 0.618 CB 1.759 35 residues pruned to eliminate duplicates Z: 6 4.532 1.828 -0.006 0.671 1.000 0.800 CB 0.953 6 residues pruned to eliminate duplicates Z: 8 15.274 1.989 0.846 0.598 1.000 0.714 CB 1.433 8 residues pruned to eliminate duplicates Z: 6 6.392 1.695 0.475 0.284 1.000 0.600 CB 1.459 6 residues pruned to eliminate duplicates Z: 19 37.525 2.232 0.702 0.854 1.000 0.722 CB 1.719 19 residues pruned to eliminate duplicates Z: 26 28.140 1.986 0.846 0.785 0.960 0.560 CB 1.244 26 residues pruned to eliminate duplicates Z: 21 19.059 1.955 0.785 0.554 0.850 0.650 CB 1.363 21 residues pruned to eliminate duplicates Z: 21 16.854 2.046 0.508 0.482 0.900 0.800 CB 1.382 21 residues pruned to eliminate duplicates Z: 19 17.922 1.801 0.683 0.849 0.944 0.667 CB 1.094 16 residues pruned to eliminate duplicates Z: 9 8.449 1.678 0.458 0.819 0.875 0.750 CB 1.058 9 residues pruned to eliminate duplicates Z: 13 16.057 2.062 0.761 0.434 1.000 0.667 CB 1.366 13 residues pruned to eliminate duplicates Z: 10 9.255 1.656 1.043 0.837 0.667 0.444 CB 1.023 10 residues pruned to eliminate duplicates Z: 12 4.012 1.432 0.290 0.331 0.727 0.273 N 1.083 Z: 7 5.994 1.657 0.445 0.539 0.833 0.500 CB 1.181 Z: 18 37.204 2.095 1.080 0.951 1.000 0.824 CB 1.428 18 residues pruned to eliminate duplicates Z: 23 10.956 1.825 0.328 0.380 0.955 0.545 CB 1.148 23 residues pruned to eliminate duplicates Z: 22 29.007 2.114 0.799 0.834 0.952 0.571 CB 1.310 22 residues pruned to eliminate duplicates Z: 68 39.536 2.095 0.616 0.625 0.910 0.552 CB 1.393 68 residues pruned to eliminate duplicates Z: 15 18.946 1.979 0.622 0.786 0.929 0.643 CB 1.321 15 residues pruned to eliminate duplicates Z: 19 42.369 2.257 0.853 0.866 1.000 0.944 CA 1.749 19 residues pruned to eliminate duplicates Z: 34 39.743 2.243 0.626 0.630 0.970 0.697 CB 1.731 34 residues pruned to eliminate duplicates Z: 19 32.206 2.111 0.994 0.852 0.944 0.667 CB 1.413 19 residues pruned to eliminate duplicates Z: 17 29.762 2.126 0.661 0.941 1.000 0.938 CA 1.462 17 residues pruned to eliminate duplicates Z: 36 37.753 2.181 0.676 0.587 0.943 0.743 CB 1.704 36 residues pruned to eliminate duplicates Z: 9 4.094 1.450 0.075 0.564 0.750 0.375 N 1.163 Z: 8 7.368 1.774 0.263 0.805 1.000 0.857 CB 0.953 Z: 9 8.452 1.735 0.262 0.830 1.000 0.875 CB 1.026 8 residues pruned to eliminate duplicates Z: 9 9.494 1.703 0.618 0.800 0.750 0.625 CA 1.249 10 residues pruned to eliminate duplicates Z: 15 20.704 2.041 0.637 0.815 1.000 0.571 CB 1.259 15 residues pruned to eliminate duplicates Z: 9 7.535 1.717 0.259 0.813 1.000 0.875 CB 0.938 9 residues pruned to eliminate duplicates Z: 19 23.576 2.143 0.652 0.870 0.889 0.667 CB 1.289 19 residues pruned to eliminate duplicates Z: 6 6.151 1.694 0.531 0.861 1.000 1.000 CB 0.779 6 residues pruned to eliminate duplicates Z: 35 19.595 1.969 0.448 0.494 0.882 0.588 CB 1.343 35 residues pruned to eliminate duplicates Z: 14 18.832 2.067 0.642 0.823 1.000 0.538 CB 1.163 14 residues pruned to eliminate duplicates Z: 69 41.467 2.106 0.736 0.599 0.912 0.691 CB 1.373 69 residues pruned to eliminate duplicates Z: 13 6.772 1.890 0.323 0.255 0.750 0.500 CA 1.381 13 residues pruned to eliminate duplicates Z: 17 18.013 1.952 0.569 0.392 1.000 0.688 CB 1.648 17 residues pruned to eliminate duplicates Z: 18 33.443 2.218 0.569 0.876 1.000 0.941 CA 1.695 18 residues pruned to eliminate duplicates Z: 12 5.026 1.880 0.227 0.227 0.727 0.364 CB 1.242 12 residues pruned to eliminate duplicates Z: 49 35.886 2.076 0.719 0.625 0.958 0.688 CB 1.347 49 residues pruned to eliminate duplicates Z: 19 39.932 2.033 1.298 0.943 1.000 0.833 CB 1.396 19 residues pruned to eliminate duplicates Z: 13 12.287 1.722 0.567 0.507 1.000 0.417 CA 1.306 13 residues pruned to eliminate duplicates Z: 39 30.646 1.975 0.762 0.691 0.947 0.553 CB 1.266 39 residues pruned to eliminate duplicates Z: 22 30.101 2.047 0.864 0.859 0.952 0.714 CB 1.330 22 residues pruned to eliminate duplicates Z: 9 7.859 1.685 0.508 0.837 0.875 0.625 CB 0.935 9 residues pruned to eliminate duplicates Z: 35 39.477 2.206 0.654 0.607 1.000 0.735 CB 1.676 35 residues pruned to eliminate duplicates Z: 10 8.399 1.593 0.562 0.820 1.000 0.667 CB 0.852 9 residues pruned to eliminate duplicates Z: 8 14.932 2.017 0.397 0.816 1.000 1.000 CB 1.523 8 residues pruned to eliminate duplicates Z: 26 29.427 1.989 0.950 0.742 0.960 0.680 CB 1.272 38 residues pruned to eliminate duplicates Z: 35 37.144 2.216 0.567 0.622 0.971 0.676 CB 1.684 35 residues pruned to eliminate duplicates Z: 8 6.001 1.546 0.472 0.427 1.000 0.429 CB 1.075 Z: 6 2.036 1.355 0.238 0.359 0.600 0.400 C 1.053 Z: 18 41.250 2.291 0.761 0.841 1.000 0.824 CA 1.850 18 residues pruned to eliminate duplicates Z: 19 37.877 2.051 1.137 0.954 1.000 0.611 CB 1.401 19 residues pruned to eliminate duplicates Z: 6 5.184 1.322 0.741 0.664 1.000 0.600 N 0.865 Z: 17 26.738 2.014 0.639 0.930 1.000 0.938 CB 1.416 17 residues pruned to eliminate duplicates Z: 6 2.158 1.483 0.375 0.278 0.600 0.200 N 1.014 Z: 12 9.408 1.756 0.521 0.439 0.818 0.636 CB 1.382 12 residues pruned to eliminate duplicates Z: 27 37.085 2.074 1.023 0.776 1.000 0.538 CB 1.359 27 residues pruned to eliminate duplicates Z: 19 29.172 1.980 0.777 0.928 1.000 0.778 CB 1.368 19 residues pruned to eliminate duplicates 6 1.840 1.298 0.140 0.416 0.800 0.400 CA 0.759 ? Z: 10 10.612 1.620 0.640 0.744 0.889 0.556 CB 1.204 9 residues pruned to eliminate duplicates Z: 31 34.982 2.250 0.636 0.641 0.933 0.733 CB 1.630 31 residues pruned to eliminate duplicates Z: 8 9.562 1.700 0.630 0.644 0.857 0.429 CB 1.331 Z: 12 9.718 1.715 0.580 0.614 0.909 0.636 CB 1.068 12 residues pruned to eliminate duplicates Z: 6 4.656 1.664 0.170 0.410 1.000 0.800 CB 1.175 Z: 18 34.005 2.160 0.898 0.925 1.000 0.824 CB 1.412 18 residues pruned to eliminate duplicates Z: 51 32.693 1.965 0.738 0.652 0.960 0.700 CB 1.224 51 residues pruned to eliminate duplicates Z: 8 5.986 1.723 0.148 0.788 0.857 0.857 CB 1.036 8 residues pruned to eliminate duplicates Z: 20 12.856 1.710 0.682 0.640 0.789 0.211 CB 1.140 20 residues pruned to eliminate duplicates Z: 32 21.753 2.037 0.652 0.451 0.839 0.645 CB 1.455 32 residues pruned to eliminate duplicates Z: 18 29.143 2.049 0.686 0.943 1.000 0.941 CA 1.418 18 residues pruned to eliminate duplicates Z: 22 17.898 2.066 0.749 0.403 0.952 0.619 CB 1.257 22 residues pruned to eliminate duplicates Z: 48 28.413 1.993 0.770 0.579 0.915 0.617 CB 1.190 48 residues pruned to eliminate duplicates Z: 9 5.676 1.692 0.190 0.812 1.000 0.500 CB 0.760 9 residues pruned to eliminate duplicates Z: 17 10.502 1.692 0.516 0.369 0.938 0.562 CB 1.256 17 residues pruned to eliminate duplicates Z: 10 9.188 1.647 0.636 0.787 1.000 0.778 CB 0.884 10 residues pruned to eliminate duplicates Z: 19 38.207 2.041 1.263 0.940 1.000 0.722 CB 1.354 19 residues pruned to eliminate duplicates Z: 18 36.223 2.180 0.940 0.944 1.000 0.941 CB 1.439 18 residues pruned to eliminate duplicates Z: 6 6.171 1.417 0.262 0.859 1.000 0.800 CA 1.135 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 27 27.218 1.984 0.816 0.750 1.000 0.808 CB 1.185 27 residues pruned to eliminate duplicates Z: 26 27.810 2.001 0.733 0.776 1.000 0.840 CB 1.257 26 residues pruned to eliminate duplicates Z: 8 5.275 1.832 0.515 0.294 0.714 0.286 CA 1.267 8 residues pruned to eliminate duplicates Z: 60 35.846 2.009 0.793 0.590 0.898 0.661 CB 1.323 60 residues pruned to eliminate duplicates Z: 27 31.555 2.003 0.908 0.763 1.000 0.769 CB 1.282 27 residues pruned to eliminate duplicates Z: 28 31.754 1.998 0.952 0.767 1.000 0.741 CB 1.237 28 residues pruned to eliminate duplicates Z: 26 32.306 2.027 0.990 0.795 0.920 0.800 CB 1.345 26 residues pruned to eliminate duplicates Z: 78 48.174 2.110 0.751 0.579 0.948 0.662 CB 1.453 78 residues pruned to eliminate duplicates Z: 36 33.900 1.977 0.907 0.689 0.914 0.714 CB 1.397 36 residues pruned to eliminate duplicates Z: 27 29.756 1.995 0.918 0.739 1.000 0.577 CB 1.231 27 residues pruned to eliminate duplicates Z: 72 38.615 2.024 0.786 0.648 0.901 0.648 CB 1.225 72 residues pruned to eliminate duplicates Z: 30 28.141 1.915 0.922 0.724 0.966 0.759 CB 1.201 30 residues pruned to eliminate duplicates Z: 37 36.212 1.974 0.912 0.700 0.972 0.694 CB 1.371 37 residues pruned to eliminate duplicates Z: 69 44.182 2.090 0.774 0.639 0.956 0.588 CB 1.327 79 residues pruned to eliminate duplicates Z: 19 35.746 2.063 0.933 0.948 1.000 0.722 CB 1.459 19 residues pruned to eliminate duplicates Z: 26 32.613 2.043 0.960 0.764 0.960 0.680 CB 1.342 26 residues pruned to eliminate duplicates Z: 59 35.179 2.028 0.790 0.579 0.931 0.586 CB 1.266 59 residues pruned to eliminate duplicates Z: 26 35.739 2.041 1.051 0.802 1.000 0.720 CB 1.312 26 residues pruned to eliminate duplicates Z: 27 34.154 2.002 1.081 0.807 1.000 0.615 CB 1.230 27 residues pruned to eliminate duplicates Z: 28 28.068 1.927 1.056 0.724 0.963 0.556 CB 1.157 28 residues pruned to eliminate duplicates Z: 27 30.392 2.006 1.002 0.784 0.962 0.692 CB 1.202 27 residues pruned to eliminate duplicates Z: 26 33.615 2.024 1.031 0.787 1.000 0.840 CB 1.271 26 residues pruned to eliminate duplicates Z: 36 30.865 1.953 0.912 0.667 0.943 0.543 CB 1.269 36 residues pruned to eliminate duplicates Z: 69 37.789 2.029 0.768 0.574 0.941 0.544 CB 1.264 69 residues pruned to eliminate duplicates Z: 68 37.735 2.073 0.732 0.611 0.896 0.552 CB 1.291 68 residues pruned to eliminate duplicates Z: 36 33.360 1.968 0.899 0.689 0.943 0.771 CB 1.346 36 residues pruned to eliminate duplicates Z: 49 34.199 2.028 0.707 0.610 0.979 0.583 CB 1.312 49 residues pruned to eliminate duplicates Z: 39 31.503 1.927 0.917 0.632 0.947 0.658 CB 1.289 39 residues pruned to eliminate duplicates Z: 36 34.158 1.962 0.882 0.669 0.971 0.686 CB 1.376 36 residues pruned to eliminate duplicates Z: 6 5.950 1.610 0.668 0.422 1.000 0.600 CB 1.075 6 residues pruned to eliminate duplicates Z: 62 32.007 1.976 0.720 0.535 0.967 0.574 CB 1.205 62 residues pruned to eliminate duplicates Z: 71 40.289 2.069 0.748 0.627 0.929 0.614 CB 1.272 71 residues pruned to eliminate duplicates Z: 56 37.639 2.080 0.855 0.555 0.927 0.600 CB 1.345 56 residues pruned to eliminate duplicates Z: 6 3.277 1.534 0.643 0.441 0.800 0.600 CA 0.773 6 residues pruned to eliminate duplicates Z: 49 37.027 2.021 0.842 0.639 0.979 0.729 CB 1.287 49 residues pruned to eliminate duplicates Z: 22 14.976 2.084 0.684 0.416 0.905 0.524 CB 1.124 22 residues pruned to eliminate duplicates Z: 31 21.423 2.047 0.598 0.527 0.900 0.533 CB 1.294 31 residues pruned to eliminate duplicates Z: 52 36.895 2.163 0.645 0.561 0.902 0.647 CB 1.518 94 residues pruned to eliminate duplicates Z: 6 8.973 2.056 0.665 0.392 0.800 0.600 N 1.643 6 residues pruned to eliminate duplicates Z: 19 21.483 2.135 0.891 0.560 0.833 0.556 CB 1.421 19 residues pruned to eliminate duplicates Z: 96 49.744 2.152 0.599 0.597 0.895 0.632 CB 1.511 102 residues pruned to eliminate duplicates Z: 74 37.265 2.025 0.765 0.586 0.904 0.630 CB 1.242 74 residues pruned to eliminate duplicates Z: 16 21.326 2.034 0.677 0.724 1.000 0.533 CB 1.318 16 residues pruned to eliminate duplicates Z: 17 21.175 2.068 0.718 0.737 0.875 0.438 CB 1.376 17 residues pruned to eliminate duplicates Z: 22 25.072 2.037 0.764 0.651 0.905 0.524 CB 1.462 22 residues pruned to eliminate duplicates Z: 15 18.817 2.063 0.810 0.829 0.929 0.714 CB 1.091 15 residues pruned to eliminate duplicates Z: 17 19.962 2.081 0.652 0.659 0.875 0.438 CB 1.431 17 residues pruned to eliminate duplicates Z: 23 24.128 2.068 0.712 0.628 0.955 0.500 CB 1.349 23 residues pruned to eliminate duplicates Z: 23 21.740 2.032 0.577 0.605 0.909 0.455 CB 1.439 23 residues pruned to eliminate duplicates Z: 19 19.631 1.997 0.762 0.633 0.889 0.444 CB 1.306 19 residues pruned to eliminate duplicates Z: 17 24.173 2.065 0.654 0.749 1.000 0.500 CB 1.417 17 residues pruned to eliminate duplicates Z: 15 9.423 1.631 0.604 0.485 0.929 0.429 CB 1.053 6 residues pruned to eliminate duplicates Z: 15 25.565 2.109 0.822 0.829 1.000 0.500 CB 1.338 15 residues pruned to eliminate duplicates Z: 22 20.875 1.863 0.826 0.565 0.905 0.571 CB 1.390 22 residues pruned to eliminate duplicates Z: 22 22.537 2.032 0.717 0.662 0.857 0.667 CB 1.415 22 residues pruned to eliminate duplicates Z: 11 11.680 1.739 0.687 0.725 1.000 0.700 CB 1.028 10 residues pruned to eliminate duplicates Z: 9 12.654 1.760 0.557 0.792 1.000 0.875 CB 1.263 9 residues pruned to eliminate duplicates Z: 8 3.964 1.626 0.358 0.446 0.714 0.286 CB 1.004 8 residues pruned to eliminate duplicates Z: 11 9.137 1.712 0.610 0.701 0.900 0.600 CB 0.969 11 residues pruned to eliminate duplicates Z: 9 9.744 1.701 0.543 0.789 0.875 0.625 CB 1.164 9 residues pruned to eliminate duplicates Z: 13 8.480 1.638 0.593 0.643 1.000 0.667 CB 0.821 13 residues pruned to eliminate duplicates Z: 12 9.539 1.644 0.640 0.730 1.000 0.455 CB 0.867 12 residues pruned to eliminate duplicates Z: 11 10.922 1.718 0.556 0.739 1.000 0.800 CB 1.043 11 residues pruned to eliminate duplicates Z: 9 12.573 1.739 0.602 0.814 1.000 0.625 CB 1.214 9 residues pruned to eliminate duplicates Z: 36 35.364 2.079 0.824 0.683 0.971 0.657 CB 1.372 44 residues pruned to eliminate duplicates Z: 56 42.372 2.142 0.743 0.624 0.945 0.673 CB 1.440 56 residues pruned to eliminate duplicates Z: 27 31.900 2.128 0.821 0.775 0.923 0.769 CB 1.372 27 residues pruned to eliminate duplicates Z: 73 40.431 2.088 0.690 0.583 0.903 0.611 CB 1.381 73 residues pruned to eliminate duplicates Z: 55 40.210 2.140 0.756 0.607 0.907 0.667 CB 1.450 55 residues pruned to eliminate duplicates Z: 48 35.633 2.099 0.694 0.653 0.936 0.660 CB 1.354 48 residues pruned to eliminate duplicates Z: 73 40.690 2.082 0.760 0.580 0.889 0.653 CB 1.364 73 residues pruned to eliminate duplicates Z: 49 36.990 2.118 0.666 0.632 0.958 0.625 CB 1.395 49 residues pruned to eliminate duplicates Z: 65 44.256 2.142 0.688 0.600 0.953 0.656 CB 1.459 65 residues pruned to eliminate duplicates Z: 49 38.540 2.080 0.792 0.627 0.958 0.646 CB 1.383 50 residues pruned to eliminate duplicates Z: 19 35.704 2.125 1.062 0.941 1.000 0.667 CB 1.332 19 residues pruned to eliminate duplicates Z: 27 35.928 2.130 1.015 0.791 0.962 0.692 CB 1.322 27 residues pruned to eliminate duplicates Z: 18 41.638 2.235 1.210 0.891 1.000 0.647 CB 1.469 18 residues pruned to eliminate duplicates Z: 28 35.455 2.106 0.934 0.792 1.000 0.667 CB 1.297 28 residues pruned to eliminate duplicates Z: 35 35.200 2.084 0.879 0.714 0.971 0.706 CB 1.307 35 residues pruned to eliminate duplicates Z: 35 36.817 2.117 0.872 0.684 0.941 0.676 CB 1.430 35 residues pruned to eliminate duplicates Z: 47 39.691 2.128 0.772 0.644 0.978 0.674 CB 1.386 48 residues pruned to eliminate duplicates Z: 22 31.793 2.133 0.945 0.840 0.952 0.714 CB 1.311 22 residues pruned to eliminate duplicates Z: 54 43.693 2.155 0.848 0.630 0.943 0.660 CB 1.414 54 residues pruned to eliminate duplicates Z: 38 32.526 2.049 0.813 0.666 0.919 0.703 CB 1.343 38 residues pruned to eliminate duplicates Z: 70 42.736 2.096 0.726 0.596 0.928 0.609 CB 1.399 70 residues pruned to eliminate duplicates Z: 35 35.608 2.091 0.839 0.676 0.971 0.647 CB 1.391 35 residues pruned to eliminate duplicates Z: 6 3.909 1.211 0.805 0.383 1.000 0.600 CA 0.906 6 residues pruned to eliminate duplicates Z: 48 36.168 2.101 0.769 0.614 0.957 0.596 CB 1.330 48 residues pruned to eliminate duplicates Z: 49 39.360 2.106 0.779 0.636 0.958 0.604 CB 1.393 49 residues pruned to eliminate duplicates Z: 65 41.579 2.091 0.679 0.599 0.953 0.578 CB 1.413 65 residues pruned to eliminate duplicates Z: 17 15.108 2.089 0.441 0.719 0.812 0.750 CB 1.267 17 residues pruned to eliminate duplicates Z: 25 15.958 1.949 0.541 0.601 0.792 0.417 CB 1.245 25 residues pruned to eliminate duplicates Z: 58 41.270 2.109 0.571 0.604 0.947 0.579 CB 1.577 58 residues pruned to eliminate duplicates Z: 34 18.607 1.928 0.407 0.500 0.909 0.606 CB 1.314 34 residues pruned to eliminate duplicates Z: 75 38.621 2.095 0.516 0.529 0.892 0.554 CB 1.540 75 residues pruned to eliminate duplicates Z: 58 37.640 2.098 0.569 0.555 0.912 0.544 CB 1.573 58 residues pruned to eliminate duplicates Z: 37 33.894 2.182 0.534 0.559 0.944 0.694 CB 1.686 37 residues pruned to eliminate duplicates Z: 38 35.717 2.207 0.650 0.537 0.919 0.676 CB 1.692 38 residues pruned to eliminate duplicates Z: 33 33.092 2.209 0.655 0.569 0.906 0.656 CB 1.651 33 residues pruned to eliminate duplicates Z: 35 34.906 2.237 0.496 0.597 0.941 0.588 CB 1.732 35 residues pruned to eliminate duplicates Z: 83 41.330 2.108 0.601 0.538 0.890 0.622 CB 1.464 83 residues pruned to eliminate duplicates Z: 36 39.068 2.237 0.682 0.592 0.971 0.629 CB 1.655 36 residues pruned to eliminate duplicates Z: 37 35.909 2.150 0.637 0.571 0.944 0.639 CB 1.682 37 residues pruned to eliminate duplicates Z: 42 35.176 2.164 0.605 0.546 0.951 0.561 CB 1.590 42 residues pruned to eliminate duplicates Z: 30 44.089 2.300 0.667 0.693 1.000 0.724 CB 1.789 30 residues pruned to eliminate duplicates Z: 107 55.998 2.129 0.712 0.575 0.934 0.632 CB 1.486 107 residues pruned to eliminate duplicates Z: 41 32.000 2.165 0.501 0.570 0.900 0.650 CB 1.617 41 residues pruned to eliminate duplicates Z: 38 32.624 2.188 0.634 0.515 0.892 0.541 CB 1.657 38 residues pruned to eliminate duplicates Z: 37 36.581 2.206 0.636 0.555 0.944 0.639 CB 1.696 37 residues pruned to eliminate duplicates Z: 37 37.240 2.212 0.732 0.565 0.917 0.500 CB 1.659 37 residues pruned to eliminate duplicates Z: 36 36.629 2.191 0.617 0.619 0.943 0.600 CB 1.655 36 residues pruned to eliminate duplicates Z: 37 35.809 2.217 0.630 0.573 0.917 0.639 CB 1.679 37 residues pruned to eliminate duplicates Z: 35 35.958 2.243 0.643 0.572 0.941 0.706 CB 1.659 35 residues pruned to eliminate duplicates Z: 37 39.929 2.192 0.631 0.592 1.000 0.639 CB 1.705 37 residues pruned to eliminate duplicates Z: 36 38.619 2.190 0.696 0.618 0.971 0.686 CB 1.618 36 residues pruned to eliminate duplicates Z: 38 35.016 2.167 0.726 0.572 0.865 0.568 CB 1.659 38 residues pruned to eliminate duplicates Z: 35 35.683 2.245 0.658 0.574 0.882 0.794 CB 1.735 35 residues pruned to eliminate duplicates Z: 35 36.668 2.168 0.761 0.603 0.971 0.559 CB 1.539 35 residues pruned to eliminate duplicates Z: 26 35.523 2.252 0.721 0.667 0.920 0.600 CB 1.708 26 residues pruned to eliminate duplicates Z: 27 38.777 2.203 0.779 0.622 0.962 0.769 CB 1.799 27 residues pruned to eliminate duplicates Z: 39 28.387 2.071 0.589 0.557 0.868 0.632 CB 1.525 39 residues pruned to eliminate duplicates Z: 35 35.544 2.216 0.711 0.559 0.912 0.471 CB 1.665 35 residues pruned to eliminate duplicates Z: 37 37.039 2.183 0.765 0.556 0.917 0.667 CB 1.654 37 residues pruned to eliminate duplicates Z: 62 44.479 2.214 0.423 0.638 0.967 0.705 CB 1.643 62 residues pruned to eliminate duplicates Z: 37 35.045 2.156 0.580 0.576 0.972 0.611 CB 1.639 37 residues pruned to eliminate duplicates Z: 36 36.442 2.214 0.651 0.559 0.943 0.657 CB 1.687 36 residues pruned to eliminate duplicates Z: 37 36.952 2.208 0.658 0.572 0.944 0.583 CB 1.662 37 residues pruned to eliminate duplicates Z: 53 38.758 2.187 0.615 0.525 0.885 0.692 CB 1.680 53 residues pruned to eliminate duplicates Z: 46 36.837 2.170 0.676 0.537 0.911 0.689 CB 1.598 46 residues pruned to eliminate duplicates Z: 38 35.217 2.190 0.722 0.539 0.865 0.649 CB 1.709 38 residues pruned to eliminate duplicates Z: 22 17.340 2.127 0.419 0.464 0.905 0.762 CB 1.437 22 residues pruned to eliminate duplicates Z: 31 17.947 2.022 0.681 0.391 0.767 0.533 CB 1.411 31 residues pruned to eliminate duplicates Z: 73 40.806 2.091 0.667 0.568 0.931 0.542 CB 1.388 73 residues pruned to eliminate duplicates Z: 46 23.370 2.062 0.504 0.465 0.867 0.511 CB 1.343 46 residues pruned to eliminate duplicates Z: 21 19.607 2.063 0.688 0.456 0.900 0.650 CB 1.463 21 residues pruned to eliminate duplicates Z: 14 17.987 2.084 0.654 0.440 1.000 0.538 CA 1.540 14 residues pruned to eliminate duplicates Z: 57 37.730 2.099 0.749 0.603 0.911 0.607 CB 1.367 57 residues pruned to eliminate duplicates Z: 73 41.870 2.088 0.712 0.592 0.931 0.667 CB 1.359 73 residues pruned to eliminate duplicates Z: 58 37.164 2.100 0.791 0.555 0.912 0.579 CB 1.360 58 residues pruned to eliminate duplicates Z: 32 24.998 2.112 0.652 0.467 0.935 0.581 CB 1.423 32 residues pruned to eliminate duplicates Z: 27 18.191 2.093 0.630 0.442 0.846 0.538 CB 1.312 27 residues pruned to eliminate duplicates Z: 40 21.094 2.064 0.612 0.447 0.795 0.487 CB 1.348 40 residues pruned to eliminate duplicates Z: 22 18.882 2.004 0.721 0.438 0.810 0.476 CB 1.573 22 residues pruned to eliminate duplicates Z: 69 38.026 2.117 0.712 0.550 0.897 0.529 CB 1.350 69 residues pruned to eliminate duplicates Z: 68 40.867 2.104 0.725 0.572 0.925 0.597 CB 1.387 68 residues pruned to eliminate duplicates Z: 70 41.184 2.121 0.705 0.592 0.913 0.623 CB 1.375 70 residues pruned to eliminate duplicates Z: 18 14.996 1.749 0.537 0.603 0.941 0.235 CB 1.303 18 residues pruned to eliminate duplicates Z: 68 41.068 2.106 0.683 0.571 0.955 0.642 CB 1.383 68 residues pruned to eliminate duplicates Z: 40 24.365 2.098 0.603 0.431 0.897 0.436 CB 1.389 40 residues pruned to eliminate duplicates Z: 33 28.823 2.174 0.603 0.558 0.906 0.656 CB 1.525 33 residues pruned to eliminate duplicates Z: 66 37.660 2.081 0.675 0.607 0.954 0.538 CB 1.269 66 residues pruned to eliminate duplicates Z: 25 24.959 2.080 0.664 0.629 0.958 0.500 CB 1.360 25 residues pruned to eliminate duplicates Z: 18 19.077 1.949 0.416 0.664 0.941 0.471 CB 1.530 18 residues pruned to eliminate duplicates Z: 69 42.153 2.097 0.669 0.596 0.956 0.618 CB 1.394 69 residues pruned to eliminate duplicates Z: 19 17.196 2.036 0.281 0.566 0.889 0.500 CB 1.640 19 residues pruned to eliminate duplicates Z: 30 19.262 1.864 0.444 0.548 0.897 0.552 CB 1.414 39 residues pruned to eliminate duplicates Z: 67 47.553 2.186 0.612 0.581 0.924 0.652 CB 1.663 67 residues pruned to eliminate duplicates Z: 64 49.325 2.207 0.616 0.573 0.952 0.683 CB 1.706 64 residues pruned to eliminate duplicates Z: 62 50.217 2.226 0.604 0.615 0.951 0.770 CB 1.699 62 residues pruned to eliminate duplicates Z: 105 51.576 2.124 0.628 0.589 0.942 0.625 CB 1.425 105 residues pruned to eliminate duplicates Z: 63 43.865 2.207 0.460 0.577 0.952 0.677 CB 1.688 63 residues pruned to eliminate duplicates Z: 36 35.392 2.183 0.550 0.587 0.971 0.771 CB 1.675 36 residues pruned to eliminate duplicates Z: 64 47.035 2.183 0.605 0.589 0.921 0.714 CB 1.687 64 residues pruned to eliminate duplicates Z: 64 47.104 2.221 0.531 0.595 0.937 0.714 CB 1.701 64 residues pruned to eliminate duplicates Z: 56 45.559 2.183 0.578 0.606 0.945 0.691 CB 1.705 56 residues pruned to eliminate duplicates Z: 37 35.852 2.208 0.557 0.569 0.944 0.722 CB 1.721 37 residues pruned to eliminate duplicates Z: 44 34.544 2.123 0.606 0.543 0.884 0.674 CB 1.677 44 residues pruned to eliminate duplicates Z: 37 35.842 2.217 0.637 0.563 0.917 0.722 CB 1.689 37 residues pruned to eliminate duplicates Z: 63 48.237 2.233 0.563 0.592 0.935 0.726 CB 1.719 63 residues pruned to eliminate duplicates Z: 36 40.186 2.201 0.709 0.617 0.943 0.571 CB 1.715 36 residues pruned to eliminate duplicates Z: 36 39.317 2.257 0.700 0.584 0.943 0.686 CB 1.695 36 residues pruned to eliminate duplicates Z: 37 40.478 2.200 0.722 0.602 0.944 0.778 CB 1.712 37 residues pruned to eliminate duplicates Z: 36 39.182 2.193 0.695 0.588 0.971 0.657 CB 1.687 36 residues pruned to eliminate duplicates Z: 63 48.865 2.204 0.580 0.580 0.984 0.726 CB 1.677 63 residues pruned to eliminate duplicates Z: 48 44.221 2.191 0.667 0.601 0.957 0.660 CB 1.676 48 residues pruned to eliminate duplicates Z: 86 49.576 2.138 0.554 0.591 0.929 0.682 CB 1.596 86 residues pruned to eliminate duplicates Z: 36 41.388 2.249 0.724 0.606 0.943 0.714 CB 1.730 36 residues pruned to eliminate duplicates Z: 63 53.021 2.221 0.653 0.616 0.984 0.726 CB 1.672 63 residues pruned to eliminate duplicates Z: 63 50.213 2.206 0.588 0.607 0.968 0.677 CB 1.699 63 residues pruned to eliminate duplicates Z: 64 46.067 2.157 0.638 0.555 0.921 0.492 CB 1.692 64 residues pruned to eliminate duplicates Z: 38 33.169 2.145 0.615 0.507 0.946 0.622 CB 1.652 38 residues pruned to eliminate duplicates Z: 64 54.884 2.209 0.674 0.611 0.984 0.619 CB 1.710 64 residues pruned to eliminate duplicates Z: 37 36.789 2.207 0.477 0.607 0.972 0.722 CA 1.748 37 residues pruned to eliminate duplicates Z: 36 39.656 2.191 0.710 0.600 0.971 0.800 CB 1.674 36 residues pruned to eliminate duplicates Z: 63 51.323 2.199 0.637 0.600 0.968 0.645 CB 1.701 63 residues pruned to eliminate duplicates Z: 62 48.582 2.215 0.561 0.615 0.967 0.787 CB 1.669 62 residues pruned to eliminate duplicates Z: 64 50.418 2.204 0.654 0.580 0.968 0.619 CB 1.666 64 residues pruned to eliminate duplicates Z: 62 47.697 2.216 0.545 0.620 0.951 0.754 CB 1.675 62 residues pruned to eliminate duplicates Z: 64 45.047 2.178 0.518 0.573 0.952 0.683 CB 1.680 64 residues pruned to eliminate duplicates Z: 36 37.255 2.194 0.628 0.608 0.943 0.686 CB 1.687 36 residues pruned to eliminate duplicates Z: 63 47.867 2.213 0.562 0.611 0.935 0.661 CB 1.693 63 residues pruned to eliminate duplicates Z: 65 45.460 2.170 0.562 0.579 0.922 0.703 CB 1.685 65 residues pruned to eliminate duplicates 186 residues left after pruning, divided into chains as follows: A: 10 B: 11 C: 165 CC for partial structure against native data = 37.64 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.421, Connect. = 0.750 for dens.mod. cycle 1 = 0.306, Contrast = 0.486, Connect. = 0.776 for dens.mod. cycle 2 = 0.307, Contrast = 0.574, Connect. = 0.803 for dens.mod. cycle 3 = 0.307, Contrast = 0.574, Connect. = 0.804 for dens.mod. cycle 4 = 0.307, Contrast = 0.582, Connect. = 0.806 for dens.mod. cycle 5 = 0.307, Contrast = 0.581, Connect. = 0.807 for dens.mod. cycle 6 = 0.307, Contrast = 0.585, Connect. = 0.809 for dens.mod. cycle 7 = 0.307, Contrast = 0.584, Connect. = 0.809 for dens.mod. cycle 8 TimeTaking 83.27