++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:47:22 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2huj-2.0-parrot-noncs/2huj-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2huj-2.0-parrot-noncs/2huj-2.0-parrot-noncs.ins Phases from ./2huj-2.0-parrot-noncs/2huj-2.0-parrot-noncs.phi Native data from ./2huj-2.0-parrot-noncs/2huj-2.0-parrot-noncs.hkl Listing output to ./2huj-2.0-parrot-noncs/2huj-2.0-parrot-noncs.lst Phases output to ./2huj-2.0-parrot-noncs/2huj-2.0-parrot-noncs.phs Poly-Ala trace output to ./2huj-2.0-parrot-noncs/2huj-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 63 2 2 Allowed origin shift code: 10 13791 Reflections read from file ./2huj-2.0-parrot-noncs/2huj-2.0-parrot-noncs.phi 13791 Reflections read from file ./2huj-2.0-parrot-noncs/2huj-2.0-parrot-noncs.hkl 13791 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000148h^2 +0.000148k^2 -0.000381l^2 +0.000000kl +0.000000hl +0.000148hk 9 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 256 x 256 x 26 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.745 = 0.295, Contrast = 0.150, Connect. = 0.609 for dens.mod. cycle 1 = 0.300, Contrast = 0.358, Connect. = 0.645 for dens.mod. cycle 2 = 0.300, Contrast = 0.613, Connect. = 0.750 for dens.mod. cycle 3 = 0.300, Contrast = 0.740, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.801, Connect. = 0.802 for dens.mod. cycle 5 = 0.300, Contrast = 0.834, Connect. = 0.811 for dens.mod. cycle 6 = 0.300, Contrast = 0.850, Connect. = 0.816 for dens.mod. cycle 7 = 0.300, Contrast = 0.858, Connect. = 0.819 for dens.mod. cycle 8 = 0.300, Contrast = 0.862, Connect. = 0.822 for dens.mod. cycle 9 = 0.300, Contrast = 0.863, Connect. = 0.823 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 696 peaks > 0.5 sigma used to seed fragment search Space for about 210 unique residues taking solvent into account 145 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 31 60.419 2.216 1.263 0.971 1.000 0.800 CB 1.495 B: 21 56.902 2.305 1.554 0.865 0.950 0.400 CA 1.668 C: 22 53.939 2.333 1.280 0.931 0.952 0.857 CA 1.623 22 residues pruned to eliminate duplicates D: 26 79.980 2.296 1.678 0.963 1.000 0.840 CB 1.778 E: 22 49.774 2.281 1.180 0.933 0.952 0.762 CA 1.600 22 residues pruned to eliminate duplicates F: 23 57.433 2.250 1.448 0.932 1.000 0.682 CB 1.552 22 residues pruned to eliminate duplicates G: 27 65.001 2.234 1.361 0.954 1.000 0.885 CA 1.663 26 residues pruned to eliminate duplicates H: 31 48.961 2.205 0.835 0.966 1.000 0.800 CB 1.507 31 residues pruned to eliminate duplicates I: 31 56.122 2.211 1.087 0.953 1.000 0.667 CB 1.528 31 residues pruned to eliminate duplicates J: 28 69.926 2.166 1.496 0.959 1.000 0.852 CB 1.706 28 residues pruned to eliminate duplicates K: 32 50.711 2.168 0.871 0.966 1.000 0.935 CA 1.533 32 residues pruned to eliminate duplicates L: 31 56.858 2.190 1.130 0.954 1.000 0.767 CB 1.531 31 residues pruned to eliminate duplicates M: 27 63.757 2.194 1.394 0.920 1.000 0.654 CB 1.676 27 residues pruned to eliminate duplicates N: 22 53.886 2.342 1.200 0.922 1.000 0.762 CA 1.605 22 residues pruned to eliminate duplicates O: 28 68.607 2.197 1.615 0.905 0.963 0.778 CA 1.699 28 residues pruned to eliminate duplicates P: 31 41.797 2.166 0.769 0.853 0.933 0.667 CB 1.577 Q: 31 56.183 2.216 1.023 0.956 1.000 0.967 CA 1.572 31 residues pruned to eliminate duplicates R: 18 33.303 2.220 0.872 0.920 0.941 0.941 CA 1.455 18 residues pruned to eliminate duplicates S: 28 67.679 2.170 1.501 0.956 1.000 0.778 CA 1.648 28 residues pruned to eliminate duplicates T: 22 40.134 2.190 1.004 0.913 0.857 0.810 CB 1.648 24 residues pruned to eliminate duplicates U: 22 57.875 2.330 1.606 0.908 0.905 0.429 CB 1.632 22 residues pruned to eliminate duplicates V: 27 65.852 2.229 1.447 0.912 1.000 0.885 CA 1.677 27 residues pruned to eliminate duplicates W: 27 58.764 2.307 1.252 0.889 0.962 0.577 CB 1.661 29 residues pruned to eliminate duplicates X: 32 60.865 2.195 1.217 0.957 1.000 0.742 CB 1.542 31 residues pruned to eliminate duplicates Y: 22 54.423 2.309 1.465 0.888 0.905 0.619 CB 1.661 22 residues pruned to eliminate duplicates Z: 32 60.757 2.266 1.097 0.886 1.000 0.548 CB 1.657 27 residues pruned to eliminate duplicates Z: 32 57.570 2.172 1.147 0.958 1.000 0.806 CB 1.521 33 residues pruned to eliminate duplicates Z: 26 66.669 2.266 1.376 0.959 0.960 0.840 CA 1.769 26 residues pruned to eliminate duplicates Z: 31 63.223 2.251 1.310 0.964 1.000 0.667 CB 1.516 31 residues pruned to eliminate duplicates Z: 22 49.333 2.322 1.091 0.911 0.952 0.810 CA 1.650 22 residues pruned to eliminate duplicates Z: 27 66.986 2.210 1.369 0.949 1.000 0.654 CA 1.732 27 residues pruned to eliminate duplicates Z: 31 47.352 2.194 0.772 0.895 0.933 0.800 CA 1.708 31 residues pruned to eliminate duplicates Z: 30 63.298 2.265 1.255 0.974 1.000 0.690 CB 1.561 30 residues pruned to eliminate duplicates Z: 32 51.248 2.142 0.952 0.953 1.000 0.903 CB 1.515 31 residues pruned to eliminate duplicates Z: 31 43.655 2.182 0.628 0.966 1.000 0.967 CB 1.531 31 residues pruned to eliminate duplicates Z: 29 49.946 2.219 0.991 0.901 1.000 0.679 CB 1.525 29 residues pruned to eliminate duplicates Z: 27 61.524 2.293 1.243 0.922 0.962 0.692 CB 1.716 27 residues pruned to eliminate duplicates Z: 22 49.303 2.257 1.300 0.915 0.952 0.810 CA 1.537 22 residues pruned to eliminate duplicates Z: 32 52.726 2.193 1.031 0.953 0.968 0.710 CB 1.512 32 residues pruned to eliminate duplicates Z: 21 66.995 2.389 1.491 0.959 1.000 0.750 CB 1.726 21 residues pruned to eliminate duplicates Z: 22 52.854 2.327 1.316 0.926 0.905 0.762 CB 1.659 22 residues pruned to eliminate duplicates Z: 23 50.373 2.240 1.524 0.943 0.864 0.591 CB 1.524 22 residues pruned to eliminate duplicates Z: 23 46.047 2.261 1.205 0.882 0.909 0.773 CA 1.567 24 residues pruned to eliminate duplicates Z: 27 64.109 2.228 1.338 0.930 0.962 0.615 CA 1.755 27 residues pruned to eliminate duplicates Z: 28 58.927 2.161 1.223 0.943 1.000 0.963 CA 1.636 28 residues pruned to eliminate duplicates Z: 28 57.529 2.172 1.258 0.957 0.963 0.926 CA 1.610 28 residues pruned to eliminate duplicates Z: 32 38.698 2.102 0.583 0.944 1.000 0.871 CB 1.446 32 residues pruned to eliminate duplicates Z: 26 46.176 2.169 1.157 0.878 0.920 0.560 CB 1.557 26 residues pruned to eliminate duplicates Z: 29 62.947 2.251 1.373 0.905 0.964 0.500 CB 1.644 29 residues pruned to eliminate duplicates Z: 27 58.425 2.277 1.358 0.884 0.923 0.577 CB 1.670 27 residues pruned to eliminate duplicates Z: 31 61.671 2.232 1.310 0.959 1.000 0.733 CB 1.496 31 residues pruned to eliminate duplicates Z: 27 59.836 2.295 1.298 0.915 0.923 0.654 CB 1.704 27 residues pruned to eliminate duplicates Z: 28 55.618 2.246 1.169 0.910 1.000 0.667 CB 1.558 28 residues pruned to eliminate duplicates Z: 31 55.286 2.204 0.944 0.915 1.000 0.867 CA 1.665 31 residues pruned to eliminate duplicates Z: 33 55.543 2.212 1.154 0.882 0.938 0.688 CB 1.590 33 residues pruned to eliminate duplicates Z: 30 59.965 2.212 1.222 0.889 1.000 0.724 CB 1.631 30 residues pruned to eliminate duplicates Z: 27 76.023 2.258 1.761 0.919 0.962 0.654 CA 1.752 27 residues pruned to eliminate duplicates Z: 28 68.012 2.166 1.497 0.952 1.000 0.889 CB 1.666 28 residues pruned to eliminate duplicates Z: 28 45.190 2.224 0.721 0.886 1.000 0.741 CB 1.639 28 residues pruned to eliminate duplicates Z: 28 48.525 2.264 0.847 0.909 0.963 0.815 CB 1.646 28 residues pruned to eliminate duplicates Z: 31 69.340 2.246 1.484 0.961 1.000 0.633 CB 1.553 31 residues pruned to eliminate duplicates Z: 32 62.773 2.171 1.426 0.962 1.000 0.581 CB 1.465 32 residues pruned to eliminate duplicates Z: 27 53.297 2.258 1.015 0.897 0.962 0.769 CA 1.710 27 residues pruned to eliminate duplicates Z: 29 60.043 2.152 1.363 0.912 1.000 0.571 CB 1.581 28 residues pruned to eliminate duplicates Z: 26 67.920 2.275 1.462 0.956 1.000 0.480 CA 1.666 26 residues pruned to eliminate duplicates Z: 29 59.615 2.273 1.207 0.878 0.964 0.571 CB 1.690 29 residues pruned to eliminate duplicates Z: 31 66.133 2.222 1.443 0.967 1.000 0.667 CB 1.515 31 residues pruned to eliminate duplicates Z: 30 71.592 2.274 1.561 0.967 1.000 0.552 CB 1.556 31 residues pruned to eliminate duplicates Z: 21 46.590 2.216 1.354 0.937 0.900 0.350 CA 1.544 21 residues pruned to eliminate duplicates Z: 32 61.247 2.230 1.156 0.896 0.968 0.516 CB 1.694 32 residues pruned to eliminate duplicates Z: 28 52.418 2.269 0.970 0.892 1.000 0.630 CB 1.621 28 residues pruned to eliminate duplicates Z: 28 69.879 2.125 1.583 0.938 1.000 0.481 CA 1.705 27 residues pruned to eliminate duplicates Z: 32 46.144 2.221 0.742 0.861 0.935 0.742 CB 1.683 32 residues pruned to eliminate duplicates Z: 28 67.745 2.169 1.526 0.937 1.000 0.778 CA 1.657 28 residues pruned to eliminate duplicates Z: 28 51.019 2.216 1.152 0.866 0.963 0.667 CB 1.566 28 residues pruned to eliminate duplicates Z: 32 60.785 2.171 1.294 0.959 1.000 0.581 CB 1.502 32 residues pruned to eliminate duplicates Z: 23 61.272 2.254 1.432 0.950 1.000 0.455 CA 1.643 23 residues pruned to eliminate duplicates Z: 22 39.771 2.181 1.225 0.868 0.857 0.619 CB 1.526 22 residues pruned to eliminate duplicates Z: 27 61.984 2.264 1.400 0.933 0.962 0.654 CB 1.623 27 residues pruned to eliminate duplicates Z: 7 14.020 1.735 0.858 0.845 1.000 0.833 CB 1.320 7 residues pruned to eliminate duplicates Z: 16 31.004 2.234 0.730 0.954 1.000 1.000 CB 1.424 16 residues pruned to eliminate duplicates Z: 27 71.454 2.240 1.595 0.928 0.962 0.654 CB 1.756 28 residues pruned to eliminate duplicates Z: 31 48.132 2.256 1.002 0.860 0.867 0.633 CB 1.651 31 residues pruned to eliminate duplicates Z: 31 63.583 2.214 1.434 0.944 0.967 0.467 CB 1.543 31 residues pruned to eliminate duplicates Z: 32 63.306 2.179 1.404 0.955 1.000 0.548 CB 1.492 32 residues pruned to eliminate duplicates Z: 31 46.793 2.189 0.903 0.916 0.967 0.800 CB 1.498 31 residues pruned to eliminate duplicates Z: 30 67.026 2.245 1.475 0.964 1.000 0.483 CB 1.530 30 residues pruned to eliminate duplicates Z: 30 47.037 2.211 0.902 0.914 0.931 0.690 CB 1.578 30 residues pruned to eliminate duplicates Z: 85 100.811 2.273 1.354 0.788 0.976 0.631 CB 1.635 83 residues pruned to eliminate duplicates Z: 121 125.294 2.281 1.339 0.827 0.983 0.725 CB 1.643 113 residues pruned to eliminate duplicates Z: 31 66.319 2.219 1.318 0.911 0.967 0.767 CA 1.727 31 residues pruned to eliminate duplicates Z: 22 58.145 2.307 1.408 0.946 1.000 0.667 CB 1.579 22 residues pruned to eliminate duplicates Z: 122 116.951 2.240 1.244 0.842 0.983 0.636 CB 1.603 122 residues pruned to eliminate duplicates Z: 80 86.612 2.265 1.275 0.769 0.924 0.671 CB 1.612 80 residues pruned to eliminate duplicates Z: 32 67.192 2.176 1.569 0.959 1.000 0.452 CB 1.479 32 residues pruned to eliminate duplicates Z: 31 68.854 2.223 1.597 0.968 1.000 0.367 CB 1.483 31 residues pruned to eliminate duplicates Z: 30 45.453 2.185 0.824 0.952 1.000 0.862 CB 1.459 30 residues pruned to eliminate duplicates Z: 21 55.423 2.319 1.389 0.935 1.000 0.500 CB 1.559 21 residues pruned to eliminate duplicates Z: 27 64.856 2.205 1.415 0.924 1.000 0.692 CA 1.678 27 residues pruned to eliminate duplicates Z: 27 67.058 2.207 1.448 0.951 1.000 0.808 CA 1.677 27 residues pruned to eliminate duplicates Z: 26 43.103 2.238 0.941 0.875 0.920 0.720 CB 1.569 26 residues pruned to eliminate duplicates Z: 83 105.010 2.305 1.339 0.819 0.963 0.817 CB 1.692 83 residues pruned to eliminate duplicates Z: 22 62.292 2.351 1.454 0.951 0.952 0.714 CA 1.706 22 residues pruned to eliminate duplicates Z: 29 59.215 2.234 1.181 0.902 0.964 0.750 CB 1.699 29 residues pruned to eliminate duplicates Z: 56 59.391 2.216 0.971 0.741 0.927 0.673 CB 1.594 56 residues pruned to eliminate duplicates Z: 31 58.439 2.179 1.361 0.953 1.000 0.567 CB 1.428 31 residues pruned to eliminate duplicates Z: 22 47.031 2.329 1.016 0.918 0.952 0.905 CA 1.619 22 residues pruned to eliminate duplicates Z: 99 103.930 2.259 1.343 0.794 0.949 0.602 CB 1.616 99 residues pruned to eliminate duplicates Z: 122 115.595 2.218 1.292 0.804 0.959 0.653 CB 1.654 122 residues pruned to eliminate duplicates Z: 67 89.119 2.337 1.305 0.783 0.955 0.742 CB 1.663 67 residues pruned to eliminate duplicates Z: 9 3.560 1.331 0.472 0.333 0.875 0.375 C 0.882 Z: 27 75.188 2.215 1.661 0.945 1.000 0.808 CA 1.731 27 residues pruned to eliminate duplicates Z: 12 17.962 1.901 0.947 0.741 0.909 0.818 CB 1.297 12 residues pruned to eliminate duplicates Z: 45 78.384 2.328 1.519 0.792 0.955 0.523 CB 1.634 45 residues pruned to eliminate duplicates Z: 123 118.905 2.263 1.305 0.834 0.959 0.648 CB 1.613 123 residues pruned to eliminate duplicates Z: 31 43.279 2.175 0.611 0.961 1.000 0.967 CA 1.543 31 residues pruned to eliminate duplicates Z: 33 50.192 2.182 0.975 0.862 0.938 0.750 CB 1.612 33 residues pruned to eliminate duplicates Z: 66 83.051 2.222 1.267 0.845 0.969 0.646 CB 1.569 67 residues pruned to eliminate duplicates Z: 59 80.730 2.296 1.244 0.780 0.966 0.621 CB 1.664 59 residues pruned to eliminate duplicates Z: 18 37.195 2.185 1.307 0.822 0.941 0.706 CB 1.439 18 residues pruned to eliminate duplicates Z: 6 2.207 1.234 0.316 0.547 0.800 0.600 CB 0.726 Z: 121 117.061 2.273 1.240 0.825 0.975 0.650 CB 1.625 121 residues pruned to eliminate duplicates 122 residues left after pruning, divided into chains as follows: A: 122 CC for partial structure against native data = 50.15 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.606, Connect. = 0.773 for dens.mod. cycle 1 = 0.300, Contrast = 0.700, Connect. = 0.802 for dens.mod. cycle 2 = 0.300, Contrast = 0.831, Connect. = 0.820 for dens.mod. cycle 3 = 0.300, Contrast = 0.847, Connect. = 0.822 for dens.mod. cycle 4 = 0.300, Contrast = 0.860, Connect. = 0.823 for dens.mod. cycle 5 = 0.300, Contrast = 0.863, Connect. = 0.823 for dens.mod. cycle 6 = 0.300, Contrast = 0.866, Connect. = 0.824 for dens.mod. cycle 7 = 0.300, Contrast = 0.866, Connect. = 0.825 for dens.mod. cycle 8 = 0.300, Contrast = 0.865, Connect. = 0.825 for dens.mod. cycle 9 = 0.300, Contrast = 0.865, Connect. = 0.826 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 715 peaks > 0.5 sigma used to seed fragment search Space for about 210 unique residues taking solvent into account 159 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 46.833 2.381 0.813 0.916 1.000 0.905 CA 1.671 B: 28 69.333 2.242 1.415 0.918 1.000 0.556 CA 1.738 C: 23 52.553 2.346 1.273 0.887 0.909 0.727 CA 1.666 22 residues pruned to eliminate duplicates D: 22 43.411 2.327 0.939 0.941 0.905 0.762 CA 1.611 23 residues pruned to eliminate duplicates E: 31 66.937 2.307 1.220 0.956 1.000 0.667 CB 1.638 F: 22 54.412 2.344 1.282 0.907 0.905 0.810 CA 1.744 22 residues pruned to eliminate duplicates G: 9 19.771 2.375 0.596 0.878 0.875 0.875 CA 1.529 9 residues pruned to eliminate duplicates H: 22 67.271 2.359 1.527 0.902 0.952 0.476 CB 1.843 22 residues pruned to eliminate duplicates I: 28 59.371 2.220 1.235 0.937 0.963 0.889 CA 1.664 28 residues pruned to eliminate duplicates J: 27 46.740 2.328 0.678 0.912 0.923 0.808 CB 1.800 K: 28 67.236 2.222 1.385 0.940 1.000 0.852 CA 1.695 28 residues pruned to eliminate duplicates L: 28 63.152 2.346 1.123 0.909 0.963 0.741 CB 1.799 27 residues pruned to eliminate duplicates M: 28 69.391 2.214 1.401 0.957 1.000 0.852 CA 1.725 28 residues pruned to eliminate duplicates N: 28 63.423 2.203 1.294 0.932 1.000 0.852 CA 1.687 28 residues pruned to eliminate duplicates O: 27 67.151 2.278 1.330 0.951 0.962 0.769 CA 1.778 27 residues pruned to eliminate duplicates P: 27 59.777 2.249 1.251 0.930 0.962 0.846 CA 1.684 27 residues pruned to eliminate duplicates Q: 31 61.414 2.354 0.982 0.871 0.967 0.633 CA 1.813 27 residues pruned to eliminate duplicates R: 31 49.341 2.259 0.687 0.969 1.000 0.933 CA 1.610 30 residues pruned to eliminate duplicates S: 27 73.040 2.272 1.488 0.943 1.000 0.692 CA 1.757 28 residues pruned to eliminate duplicates T: 28 58.943 2.355 1.024 0.926 0.963 0.815 CB 1.734 28 residues pruned to eliminate duplicates U: 30 58.638 2.278 1.153 0.889 0.966 0.724 CB 1.655 30 residues pruned to eliminate duplicates V: 31 59.656 2.319 0.956 0.963 1.000 0.967 CB 1.642 31 residues pruned to eliminate duplicates W: 28 56.551 2.325 1.023 0.916 0.963 0.926 CB 1.697 28 residues pruned to eliminate duplicates X: 28 70.561 2.227 1.568 0.921 0.963 0.667 CA 1.735 27 residues pruned to eliminate duplicates Y: 31 65.488 2.297 1.230 0.961 1.000 0.800 CB 1.598 31 residues pruned to eliminate duplicates Z: 28 60.320 2.332 1.044 0.933 0.963 0.815 CB 1.765 28 residues pruned to eliminate duplicates Z: 31 58.707 2.276 1.173 0.949 0.967 0.533 CB 1.547 31 residues pruned to eliminate duplicates Z: 27 67.859 2.265 1.359 0.947 1.000 0.731 CA 1.721 27 residues pruned to eliminate duplicates Z: 28 70.746 2.206 1.390 0.954 1.000 0.630 CA 1.775 28 residues pruned to eliminate duplicates Z: 27 72.560 2.271 1.536 0.940 0.962 0.808 CA 1.784 27 residues pruned to eliminate duplicates Z: 22 57.913 2.367 1.352 0.894 0.952 0.476 CA 1.710 22 residues pruned to eliminate duplicates Z: 22 41.818 2.362 0.803 0.917 0.905 0.810 CA 1.671 22 residues pruned to eliminate duplicates Z: 30 52.761 2.249 0.882 0.960 1.000 0.862 CA 1.585 30 residues pruned to eliminate duplicates Z: 31 59.138 2.296 1.040 0.950 1.000 0.667 CB 1.590 31 residues pruned to eliminate duplicates Z: 28 70.516 2.235 1.459 0.941 1.000 0.926 CA 1.714 28 residues pruned to eliminate duplicates Z: 31 67.833 2.308 1.288 0.960 1.000 0.667 CB 1.606 31 residues pruned to eliminate duplicates Z: 23 48.643 2.276 1.014 0.925 0.955 0.818 CA 1.663 23 residues pruned to eliminate duplicates Z: 21 67.928 2.377 1.449 0.917 1.000 0.700 CB 1.841 21 residues pruned to eliminate duplicates Z: 33 54.405 2.230 1.029 0.941 0.969 0.688 CB 1.523 33 residues pruned to eliminate duplicates Z: 29 61.602 2.301 1.132 0.939 0.964 0.643 CB 1.711 28 residues pruned to eliminate duplicates Z: 28 50.510 2.324 0.783 0.891 0.963 0.815 CB 1.751 28 residues pruned to eliminate duplicates Z: 22 63.469 2.392 1.273 0.937 1.000 0.714 CB 1.773 22 residues pruned to eliminate duplicates Z: 31 53.367 2.284 0.845 0.947 1.000 0.933 CA 1.598 31 residues pruned to eliminate duplicates Z: 28 46.870 2.295 0.631 0.902 0.963 0.741 CB 1.784 28 residues pruned to eliminate duplicates Z: 31 52.271 2.296 0.804 0.963 1.000 0.967 CA 1.575 31 residues pruned to eliminate duplicates Z: 24 59.500 2.336 1.138 0.886 1.000 0.696 CB 1.793 25 residues pruned to eliminate duplicates Z: 28 61.624 2.214 1.222 0.951 1.000 0.963 CA 1.661 28 residues pruned to eliminate duplicates Z: 30 57.748 2.281 1.062 0.891 0.966 0.690 CB 1.697 30 residues pruned to eliminate duplicates Z: 27 47.741 2.333 0.746 0.908 0.923 0.769 CB 1.769 27 residues pruned to eliminate duplicates Z: 29 54.842 2.298 0.904 0.880 0.964 0.750 CB 1.781 29 residues pruned to eliminate duplicates Z: 22 57.372 2.392 1.277 0.927 1.000 0.714 CA 1.611 22 residues pruned to eliminate duplicates Z: 30 63.350 2.307 1.244 0.962 0.966 0.483 CB 1.610 30 residues pruned to eliminate duplicates Z: 31 66.665 2.299 1.287 0.958 1.000 0.700 CB 1.588 31 residues pruned to eliminate duplicates Z: 28 66.672 2.225 1.368 0.932 1.000 0.778 CA 1.700 28 residues pruned to eliminate duplicates Z: 23 56.968 2.300 1.456 0.894 0.955 0.636 CB 1.616 23 residues pruned to eliminate duplicates Z: 29 57.727 2.320 1.125 0.893 0.893 0.714 CB 1.779 29 residues pruned to eliminate duplicates Z: 28 61.075 2.340 1.077 0.918 0.963 0.667 CB 1.771 28 residues pruned to eliminate duplicates Z: 30 50.729 2.296 0.749 0.916 0.931 0.724 CA 1.780 30 residues pruned to eliminate duplicates Z: 29 59.357 2.313 1.025 0.886 0.964 0.536 CB 1.792 29 residues pruned to eliminate duplicates Z: 28 58.897 2.202 1.148 0.931 1.000 0.889 CA 1.675 28 residues pruned to eliminate duplicates Z: 22 60.852 2.322 1.369 0.909 0.952 0.619 CB 1.798 22 residues pruned to eliminate duplicates Z: 23 58.112 2.247 1.370 0.945 1.000 0.409 CA 1.610 23 residues pruned to eliminate duplicates Z: 32 64.722 2.261 1.260 0.966 1.000 0.677 CB 1.552 32 residues pruned to eliminate duplicates Z: 23 48.655 2.290 1.136 0.912 0.909 0.636 CB 1.652 23 residues pruned to eliminate duplicates Z: 28 59.303 2.338 0.984 0.921 0.963 0.815 CB 1.799 28 residues pruned to eliminate duplicates Z: 31 62.051 2.300 1.083 0.965 1.000 0.900 CB 1.615 31 residues pruned to eliminate duplicates Z: 19 50.461 2.285 1.255 0.901 0.944 0.778 CA 1.744 19 residues pruned to eliminate duplicates Z: 32 68.304 2.254 1.331 0.952 1.000 0.516 CB 1.607 32 residues pruned to eliminate duplicates Z: 29 44.506 2.249 0.626 0.900 0.964 0.750 CB 1.702 29 residues pruned to eliminate duplicates Z: 27 78.119 2.257 1.637 0.928 1.000 0.538 CA 1.803 27 residues pruned to eliminate duplicates Z: 23 54.159 2.265 1.455 0.914 0.909 0.636 CB 1.616 23 residues pruned to eliminate duplicates Z: 28 55.834 2.331 0.914 0.911 0.963 0.778 CB 1.773 28 residues pruned to eliminate duplicates Z: 13 25.075 2.256 0.702 0.808 0.917 0.750 CA 1.573 13 residues pruned to eliminate duplicates Z: 32 66.635 2.241 1.353 0.951 1.000 0.581 CB 1.565 32 residues pruned to eliminate duplicates Z: 32 63.875 2.258 1.337 0.952 0.968 0.387 CB 1.548 32 residues pruned to eliminate duplicates Z: 30 57.290 2.265 0.958 0.898 0.966 0.759 CB 1.778 30 residues pruned to eliminate duplicates Z: 28 64.332 2.216 1.348 0.939 0.963 0.852 CA 1.717 28 residues pruned to eliminate duplicates Z: 32 50.247 2.248 0.815 0.953 0.968 0.871 CA 1.573 32 residues pruned to eliminate duplicates Z: 28 56.127 2.284 1.004 0.919 1.000 0.704 CB 1.662 28 residues pruned to eliminate duplicates Z: 28 66.658 2.338 1.225 0.929 0.963 0.741 CB 1.792 28 residues pruned to eliminate duplicates Z: 27 57.632 2.323 1.059 0.915 1.000 0.423 CB 1.670 27 residues pruned to eliminate duplicates Z: 27 64.164 2.290 1.385 0.912 0.962 0.692 CA 1.697 27 residues pruned to eliminate duplicates Z: 6 13.012 1.949 0.793 0.633 1.000 0.400 N 1.470 6 residues pruned to eliminate duplicates Z: 27 66.972 2.261 1.326 0.934 1.000 0.885 CA 1.741 27 residues pruned to eliminate duplicates Z: 28 71.567 2.231 1.448 0.951 1.000 0.741 CA 1.738 28 residues pruned to eliminate duplicates Z: 18 53.347 2.331 1.340 0.945 0.941 0.353 CB 1.743 18 residues pruned to eliminate duplicates Z: 28 74.299 2.228 1.511 0.948 1.000 0.778 CA 1.765 28 residues pruned to eliminate duplicates Z: 28 58.308 2.201 1.138 0.939 0.963 0.815 CA 1.721 28 residues pruned to eliminate duplicates Z: 32 59.042 2.243 1.083 0.961 1.000 0.613 CB 1.553 32 residues pruned to eliminate duplicates Z: 67 89.539 2.290 1.170 0.854 0.985 0.621 CB 1.664 63 residues pruned to eliminate duplicates Z: 54 92.609 2.425 1.219 0.829 0.981 0.736 CB 1.813 52 residues pruned to eliminate duplicates Z: 22 55.707 2.285 1.269 0.935 0.952 0.571 CA 1.715 22 residues pruned to eliminate duplicates Z: 26 70.837 2.318 1.376 0.953 1.000 0.720 CB 1.771 26 residues pruned to eliminate duplicates Z: 56 89.058 2.368 1.254 0.815 0.964 0.673 CB 1.776 56 residues pruned to eliminate duplicates Z: 33 52.165 2.313 1.211 0.683 0.938 0.656 CB 1.625 33 residues pruned to eliminate duplicates Z: 28 70.762 2.223 1.451 0.923 1.000 0.630 CA 1.757 28 residues pruned to eliminate duplicates Z: 55 85.332 2.343 1.180 0.809 0.981 0.685 CA 1.770 55 residues pruned to eliminate duplicates Z: 22 65.667 2.340 1.471 0.898 1.000 0.524 CA 1.773 22 residues pruned to eliminate duplicates Z: 33 64.702 2.192 1.304 0.944 1.000 0.312 CB 1.568 33 residues pruned to eliminate duplicates Z: 120 103.136 2.294 1.041 0.774 0.941 0.748 CB 1.684 81 residues pruned to eliminate duplicates Z: 28 54.277 2.308 0.977 0.920 0.963 0.741 CB 1.674 28 residues pruned to eliminate duplicates Z: 30 41.398 2.262 0.467 0.961 1.000 1.000 CA 1.586 30 residues pruned to eliminate duplicates Z: 27 57.008 2.307 1.178 0.927 0.962 0.538 CB 1.622 27 residues pruned to eliminate duplicates Z: 32 66.324 2.236 1.347 0.959 1.000 0.419 CB 1.556 32 residues pruned to eliminate duplicates Z: 50 66.873 2.244 1.260 0.727 0.918 0.653 CB 1.671 50 residues pruned to eliminate duplicates Z: 12 29.151 2.119 1.222 0.915 0.818 0.364 CB 1.612 12 residues pruned to eliminate duplicates Z: 23 56.038 2.313 1.328 0.871 0.955 0.682 CA 1.695 23 residues pruned to eliminate duplicates Z: 23 42.830 2.290 0.882 0.900 0.955 0.864 CA 1.585 23 residues pruned to eliminate duplicates Z: 11 3.027 1.351 0.349 0.394 0.600 0.300 CA 0.979 11 residues pruned to eliminate duplicates Z: 29 42.630 2.258 0.705 0.894 0.929 0.750 CB 1.617 29 residues pruned to eliminate duplicates Z: 32 50.763 2.295 0.711 0.868 0.968 0.710 CB 1.754 32 residues pruned to eliminate duplicates Z: 68 79.482 2.259 1.091 0.810 0.940 0.537 CB 1.668 68 residues pruned to eliminate duplicates Z: 120 110.980 2.318 1.064 0.792 0.950 0.756 CB 1.734 126 residues pruned to eliminate duplicates Z: 23 35.185 2.271 0.494 0.922 0.955 0.773 CA 1.630 23 residues pruned to eliminate duplicates Z: 17 39.536 2.204 1.042 0.942 0.938 0.562 CB 1.625 17 residues pruned to eliminate duplicates Z: 31 46.094 2.269 0.663 0.943 1.000 0.933 CA 1.546 31 residues pruned to eliminate duplicates Z: 43 67.029 2.165 1.388 0.838 0.976 0.500 CB 1.531 43 residues pruned to eliminate duplicates 6 1.343 1.371 0.115 0.298 0.800 0.600 CA 0.616 ? Z: 52 99.880 2.408 1.403 0.859 0.980 0.627 CB 1.814 52 residues pruned to eliminate duplicates Z: 64 79.899 2.279 1.233 0.751 0.937 0.730 CB 1.688 64 residues pruned to eliminate duplicates Z: 32 63.501 2.229 1.329 0.965 1.000 0.452 CB 1.500 32 residues pruned to eliminate duplicates Z: 33 67.520 2.262 1.386 0.831 0.969 0.812 CA 1.715 33 residues pruned to eliminate duplicates Z: 37 58.606 2.304 1.191 0.751 0.917 0.611 CB 1.687 37 residues pruned to eliminate duplicates Z: 32 55.961 2.370 1.154 0.724 0.935 0.742 CB 1.719 32 residues pruned to eliminate duplicates Z: 18 30.814 2.234 0.533 0.961 1.000 1.000 CA 1.494 18 residues pruned to eliminate duplicates Z: 11 18.473 1.983 0.648 0.804 1.000 1.000 CB 1.371 11 residues pruned to eliminate duplicates Z: 100 101.998 2.312 1.088 0.766 0.960 0.697 CB 1.748 100 residues pruned to eliminate duplicates Z: 23 51.063 2.255 1.207 0.919 0.955 0.818 CA 1.616 23 residues pruned to eliminate duplicates Z: 16 31.648 2.177 1.015 0.865 0.933 0.533 CB 1.463 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 32.199 2.299 0.635 0.935 1.000 0.867 CB 1.542 16 residues pruned to eliminate duplicates Z: 41 58.825 2.259 0.951 0.828 0.975 0.875 CB 1.630 32 residues pruned to eliminate duplicates Z: 20 37.839 2.275 0.757 0.938 1.000 0.789 CB 1.510 21 residues pruned to eliminate duplicates Z: 32 52.119 2.252 0.808 0.942 1.000 0.839 CA 1.594 31 residues pruned to eliminate duplicates Z: 33 45.879 2.195 0.669 0.955 1.000 0.875 CB 1.522 33 residues pruned to eliminate duplicates Z: 123 124.560 2.336 1.141 0.817 0.992 0.795 CB 1.727 123 residues pruned to eliminate duplicates Z: 123 118.575 2.337 1.089 0.819 0.967 0.779 CB 1.723 123 residues pruned to eliminate duplicates Z: 123 120.437 2.341 1.100 0.827 0.959 0.754 CB 1.743 123 residues pruned to eliminate duplicates Z: 42 54.003 2.202 0.888 0.812 0.976 0.780 CB 1.585 42 residues pruned to eliminate duplicates Z: 71 78.347 2.273 1.003 0.818 0.943 0.614 CB 1.655 41 residues pruned to eliminate duplicates Z: 31 64.432 2.288 1.108 0.966 1.000 0.700 CB 1.664 32 residues pruned to eliminate duplicates Z: 32 58.217 2.240 0.999 0.959 1.000 0.710 CB 1.601 32 residues pruned to eliminate duplicates Z: 32 63.685 2.287 1.236 0.935 0.968 0.645 CB 1.611 32 residues pruned to eliminate duplicates Z: 124 115.188 2.320 1.047 0.820 0.967 0.715 CB 1.713 124 residues pruned to eliminate duplicates Z: 43 60.580 2.170 1.146 0.824 0.952 0.571 CB 1.591 43 residues pruned to eliminate duplicates Z: 123 121.835 2.340 1.148 0.823 0.959 0.689 CB 1.730 123 residues pruned to eliminate duplicates Z: 42 62.833 2.209 1.128 0.816 0.976 0.634 CB 1.626 42 residues pruned to eliminate duplicates Z: 122 121.311 2.338 1.151 0.816 0.967 0.736 CB 1.723 122 residues pruned to eliminate duplicates Z: 42 60.984 2.166 1.237 0.835 0.951 0.537 CB 1.548 42 residues pruned to eliminate duplicates Z: 124 126.095 2.330 1.224 0.822 0.967 0.707 CB 1.716 124 residues pruned to eliminate duplicates Z: 46 58.494 2.156 1.229 0.763 0.933 0.489 CB 1.539 46 residues pruned to eliminate duplicates Z: 43 63.642 2.195 1.269 0.793 0.952 0.667 CB 1.601 43 residues pruned to eliminate duplicates Z: 123 121.793 2.340 1.162 0.829 0.959 0.656 CB 1.710 123 residues pruned to eliminate duplicates Z: 121 119.010 2.333 1.148 0.801 0.958 0.717 CB 1.739 121 residues pruned to eliminate duplicates Z: 69 75.916 2.243 1.053 0.818 0.941 0.529 CB 1.612 69 residues pruned to eliminate duplicates Z: 71 83.251 2.281 1.075 0.806 0.971 0.629 CB 1.658 71 residues pruned to eliminate duplicates Z: 68 86.261 2.283 1.096 0.857 0.970 0.642 CB 1.673 68 residues pruned to eliminate duplicates Z: 124 125.133 2.322 1.194 0.821 0.976 0.707 CB 1.718 124 residues pruned to eliminate duplicates Z: 67 84.951 2.282 1.126 0.828 0.970 0.576 CB 1.674 67 residues pruned to eliminate duplicates Z: 122 115.531 2.316 1.138 0.783 0.950 0.653 CB 1.740 122 residues pruned to eliminate duplicates Z: 124 123.623 2.316 1.207 0.815 0.967 0.683 CB 1.714 124 residues pruned to eliminate duplicates Z: 124 122.799 2.317 1.182 0.822 0.967 0.667 CB 1.713 124 residues pruned to eliminate duplicates Z: 122 128.542 2.352 1.226 0.831 0.967 0.678 CB 1.734 122 residues pruned to eliminate duplicates Z: 122 120.840 2.330 1.181 0.826 0.950 0.612 CB 1.715 122 residues pruned to eliminate duplicates Z: 31 55.657 2.187 1.247 0.787 0.967 0.467 CB 1.662 31 residues pruned to eliminate duplicates Z: 42 61.370 2.192 1.280 0.794 0.951 0.561 CB 1.558 42 residues pruned to eliminate duplicates Z: 111 100.782 2.306 1.070 0.760 0.936 0.655 CB 1.706 111 residues pruned to eliminate duplicates Z: 67 84.649 2.291 1.123 0.832 0.970 0.667 CB 1.658 67 residues pruned to eliminate duplicates Z: 122 128.222 2.351 1.245 0.817 0.967 0.669 CB 1.735 122 residues pruned to eliminate duplicates Z: 67 86.225 2.293 1.166 0.826 0.955 0.773 CB 1.688 67 residues pruned to eliminate duplicates Z: 67 83.039 2.258 1.091 0.834 0.985 0.500 CB 1.648 67 residues pruned to eliminate duplicates Z: 114 111.534 2.326 1.113 0.786 0.965 0.655 CB 1.721 114 residues pruned to eliminate duplicates Z: 61 71.666 2.233 1.017 0.831 0.933 0.617 CB 1.654 61 residues pruned to eliminate duplicates Z: 29 53.263 2.313 0.873 0.912 0.929 0.714 CB 1.772 29 residues pruned to eliminate duplicates Z: 71 66.557 2.180 0.987 0.824 0.914 0.600 CB 1.518 71 residues pruned to eliminate duplicates Z: 71 81.149 2.267 1.091 0.803 0.971 0.543 CB 1.617 71 residues pruned to eliminate duplicates Z: 121 113.991 2.312 1.135 0.795 0.958 0.658 CB 1.699 121 residues pruned to eliminate duplicates Z: 84 101.785 2.367 1.107 0.824 0.940 0.699 CB 1.800 84 residues pruned to eliminate duplicates Z: 83 101.104 2.396 1.118 0.826 0.927 0.720 CB 1.789 83 residues pruned to eliminate duplicates Z: 66 87.963 2.255 1.186 0.893 0.969 0.569 CB 1.639 66 residues pruned to eliminate duplicates Z: 123 128.432 2.329 1.245 0.820 0.984 0.656 CB 1.713 123 residues pruned to eliminate duplicates Z: 71 74.324 2.233 1.135 0.799 0.929 0.471 CB 1.545 71 residues pruned to eliminate duplicates Z: 27 58.928 2.367 1.037 0.882 0.962 0.731 CA 1.804 32 residues pruned to eliminate duplicates Z: 31 57.864 2.327 1.071 0.870 0.933 0.633 CB 1.715 31 residues pruned to eliminate duplicates Z: 56 86.561 2.332 1.226 0.836 0.964 0.618 CB 1.746 56 residues pruned to eliminate duplicates Z: 68 92.903 2.288 1.282 0.843 0.985 0.552 CB 1.643 68 residues pruned to eliminate duplicates Z: 67 93.892 2.294 1.260 0.861 0.985 0.636 CB 1.662 67 residues pruned to eliminate duplicates Z: 85 108.730 2.370 1.238 0.825 0.952 0.655 CB 1.772 28 residues pruned to eliminate duplicates Z: 26 63.409 2.405 1.100 0.895 1.000 0.680 CB 1.800 26 residues pruned to eliminate duplicates Z: 123 124.077 2.334 1.245 0.818 0.951 0.623 CB 1.711 123 residues pruned to eliminate duplicates Z: 56 84.675 2.281 1.213 0.851 0.982 0.564 CB 1.705 56 residues pruned to eliminate duplicates Z: 55 80.564 2.407 1.082 0.789 0.944 0.630 CB 1.796 55 residues pruned to eliminate duplicates Z: 66 90.776 2.311 1.220 0.852 0.969 0.569 CB 1.675 66 residues pruned to eliminate duplicates Z: 124 126.994 2.328 1.252 0.814 0.967 0.675 CB 1.718 124 residues pruned to eliminate duplicates Z: 122 129.182 2.335 1.293 0.827 0.967 0.554 CB 1.710 123 residues pruned to eliminate duplicates Z: 29 50.719 2.288 1.140 0.864 0.857 0.571 CB 1.674 29 residues pruned to eliminate duplicates Z: 123 124.934 2.329 1.217 0.823 0.967 0.680 CB 1.712 123 residues pruned to eliminate duplicates Z: 122 131.200 2.355 1.289 0.824 0.959 0.612 CB 1.743 122 residues pruned to eliminate duplicates Z: 25 56.712 2.292 1.120 0.843 1.000 0.708 CA 1.774 25 residues pruned to eliminate duplicates Z: 120 111.590 2.319 1.048 0.790 0.975 0.723 CB 1.713 50 residues pruned to eliminate duplicates Z: 22 56.648 2.339 1.307 0.916 0.952 0.762 CA 1.698 22 residues pruned to eliminate duplicates Z: 81 108.918 2.386 1.316 0.835 0.938 0.713 CB 1.760 81 residues pruned to eliminate duplicates Z: 121 129.689 2.338 1.325 0.839 0.950 0.633 CB 1.712 71 residues pruned to eliminate duplicates Z: 21 57.377 2.466 1.203 0.914 0.950 0.550 CA 1.758 21 residues pruned to eliminate duplicates Z: 122 127.916 2.336 1.302 0.807 0.967 0.661 CB 1.711 122 residues pruned to eliminate duplicates Z: 55 93.116 2.386 1.408 0.808 0.944 0.704 CB 1.785 55 residues pruned to eliminate duplicates Z: 55 93.031 2.387 1.302 0.817 0.981 0.741 CB 1.783 55 residues pruned to eliminate duplicates Z: 55 92.219 2.365 1.366 0.808 0.963 0.741 CB 1.781 55 residues pruned to eliminate duplicates Z: 82 110.263 2.384 1.346 0.823 0.926 0.654 CB 1.788 82 residues pruned to eliminate duplicates Z: 121 105.354 2.301 0.993 0.777 0.958 0.775 CB 1.713 121 residues pruned to eliminate duplicates Z: 94 105.374 2.308 1.265 0.770 0.935 0.645 CB 1.758 94 residues pruned to eliminate duplicates Z: 124 126.383 2.321 1.259 0.826 0.959 0.642 CB 1.709 124 residues pruned to eliminate duplicates Z: 123 129.497 2.319 1.333 0.813 0.967 0.639 CB 1.706 123 residues pruned to eliminate duplicates Z: 121 122.951 2.319 1.273 0.791 0.967 0.625 CB 1.706 121 residues pruned to eliminate duplicates Z: 22 62.300 2.379 1.367 0.943 0.952 0.714 CA 1.757 22 residues pruned to eliminate duplicates Z: 84 108.992 2.374 1.319 0.815 0.928 0.651 CB 1.780 84 residues pruned to eliminate duplicates Z: 122 129.162 2.342 1.271 0.827 0.975 0.579 CB 1.705 122 residues pruned to eliminate duplicates Z: 57 94.094 2.374 1.372 0.794 0.964 0.679 CB 1.789 57 residues pruned to eliminate duplicates Z: 121 114.855 2.307 1.135 0.784 0.950 0.700 CB 1.745 121 residues pruned to eliminate duplicates Z: 82 112.297 2.373 1.322 0.823 0.963 0.716 CB 1.778 82 residues pruned to eliminate duplicates Z: 122 130.087 2.350 1.297 0.819 0.959 0.636 CB 1.733 122 residues pruned to eliminate duplicates Z: 93 100.340 2.291 1.148 0.774 0.957 0.728 CA 1.745 93 residues pruned to eliminate duplicates Z: 122 127.440 2.335 1.319 0.813 0.942 0.545 CB 1.729 122 residues pruned to eliminate duplicates Z: 124 124.729 2.321 1.294 0.812 0.959 0.626 CB 1.678 124 residues pruned to eliminate duplicates Z: 55 95.100 2.393 1.385 0.816 0.963 0.759 CB 1.789 55 residues pruned to eliminate duplicates Z: 120 122.906 2.318 1.320 0.808 0.958 0.580 CB 1.673 120 residues pruned to eliminate duplicates Z: 124 130.331 2.330 1.316 0.822 0.959 0.585 CB 1.717 123 residues pruned to eliminate duplicates Z: 28 70.051 2.217 1.464 0.947 1.000 0.852 CA 1.705 28 residues pruned to eliminate duplicates Z: 124 130.432 2.319 1.339 0.831 0.951 0.569 CB 1.713 124 residues pruned to eliminate duplicates Z: 55 91.216 2.398 1.362 0.822 0.944 0.704 CB 1.756 55 residues pruned to eliminate duplicates Z: 120 118.654 2.311 1.223 0.800 0.941 0.664 CB 1.731 120 residues pruned to eliminate duplicates Z: 84 109.469 2.371 1.302 0.812 0.952 0.699 CB 1.762 84 residues pruned to eliminate duplicates Z: 55 95.578 2.374 1.435 0.810 0.981 0.611 CB 1.749 55 residues pruned to eliminate duplicates Z: 124 129.482 2.313 1.284 0.823 0.976 0.577 CB 1.712 124 residues pruned to eliminate duplicates Z: 122 124.494 2.333 1.245 0.824 0.959 0.570 CB 1.702 122 residues pruned to eliminate duplicates Z: 58 89.151 2.341 1.407 0.788 0.930 0.667 CB 1.750 58 residues pruned to eliminate duplicates Z: 109 117.529 2.311 1.295 0.806 0.944 0.602 CB 1.728 109 residues pruned to eliminate duplicates Z: 28 74.394 2.230 1.502 0.953 1.000 0.889 CA 1.767 28 residues pruned to eliminate duplicates Z: 55 94.006 2.381 1.359 0.820 0.981 0.630 CB 1.758 55 residues pruned to eliminate duplicates Z: 55 96.686 2.401 1.400 0.828 0.981 0.593 CB 1.751 55 residues pruned to eliminate duplicates Z: 27 77.144 2.287 1.559 0.952 1.000 0.731 CA 1.780 27 residues pruned to eliminate duplicates Z: 121 122.128 2.312 1.289 0.786 0.950 0.592 CB 1.723 121 residues pruned to eliminate duplicates Z: 119 107.973 2.295 1.081 0.769 0.949 0.771 CB 1.727 119 residues pruned to eliminate duplicates Z: 124 126.068 2.316 1.301 0.815 0.951 0.618 CB 1.705 124 residues pruned to eliminate duplicates Z: 124 125.165 2.319 1.307 0.826 0.943 0.553 CB 1.687 124 residues pruned to eliminate duplicates Z: 123 134.997 2.337 1.320 0.826 0.992 0.639 CB 1.714 123 residues pruned to eliminate duplicates Z: 122 127.598 2.311 1.293 0.835 0.967 0.628 CB 1.695 122 residues pruned to eliminate duplicates Z: 120 122.218 2.310 1.377 0.797 0.950 0.546 CB 1.656 120 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 119 CC for partial structure against native data = 50.20 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.774 for dens.mod. cycle 1 = 0.300, Contrast = 0.705, Connect. = 0.803 for dens.mod. cycle 2 = 0.300, Contrast = 0.835, Connect. = 0.820 for dens.mod. cycle 3 = 0.300, Contrast = 0.848, Connect. = 0.822 for dens.mod. cycle 4 = 0.300, Contrast = 0.859, Connect. = 0.823 for dens.mod. cycle 5 = 0.300, Contrast = 0.860, Connect. = 0.824 for dens.mod. cycle 6 = 0.300, Contrast = 0.864, Connect. = 0.824 for dens.mod. cycle 7 = 0.300, Contrast = 0.863, Connect. = 0.825 for dens.mod. cycle 8 = 0.300, Contrast = 0.863, Connect. = 0.826 for dens.mod. cycle 9 = 0.300, Contrast = 0.862, Connect. = 0.826 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 725 peaks > 0.5 sigma used to seed fragment search Space for about 210 unique residues taking solvent into account 158 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 42.601 2.369 0.742 0.905 0.952 0.762 CA 1.684 B: 27 70.641 2.284 1.335 0.953 1.000 0.769 CA 1.787 C: 32 58.270 2.237 1.105 0.952 0.968 0.677 CB 1.581 D: 22 53.832 2.417 1.093 0.932 1.000 0.857 CA 1.621 22 residues pruned to eliminate duplicates E: 23 58.022 2.299 1.191 0.934 1.000 0.818 CA 1.713 22 residues pruned to eliminate duplicates F: 23 52.918 2.305 1.408 0.910 0.864 0.500 CA 1.669 23 residues pruned to eliminate duplicates G: 21 49.273 2.417 0.875 0.943 1.000 0.850 CA 1.684 21 residues pruned to eliminate duplicates H: 23 64.053 2.331 1.664 0.913 0.909 0.591 CA 1.713 23 residues pruned to eliminate duplicates I: 28 59.988 2.235 1.223 0.945 0.963 0.926 CA 1.670 27 residues pruned to eliminate duplicates J: 28 62.999 2.240 1.220 0.921 1.000 0.852 CA 1.715 28 residues pruned to eliminate duplicates K: 23 50.245 2.302 1.139 0.900 0.955 0.818 CB 1.628 23 residues pruned to eliminate duplicates L: 22 49.589 2.373 1.091 0.938 0.952 0.762 CA 1.593 22 residues pruned to eliminate duplicates M: 24 54.853 2.183 1.182 0.935 1.000 0.652 CA 1.674 24 residues pruned to eliminate duplicates N: 22 58.359 2.358 1.234 0.952 0.952 0.762 CB 1.748 22 residues pruned to eliminate duplicates O: 29 50.309 2.272 0.963 0.866 0.929 0.607 CB 1.680 P: 29 52.700 2.276 0.899 0.902 1.000 0.643 CB 1.643 29 residues pruned to eliminate duplicates Q: 28 67.010 2.229 1.368 0.952 0.963 0.704 CA 1.747 28 residues pruned to eliminate duplicates R: 29 49.831 2.306 0.689 0.908 0.964 0.750 CB 1.781 31 residues pruned to eliminate duplicates S: 28 60.355 2.202 1.347 0.911 0.926 0.593 CB 1.720 28 residues pruned to eliminate duplicates T: 30 62.560 2.301 1.128 0.929 0.966 0.793 CB 1.720 27 residues pruned to eliminate duplicates U: 32 45.453 2.193 0.852 0.936 0.935 0.677 CB 1.496 32 residues pruned to eliminate duplicates V: 31 52.712 2.278 0.815 0.962 1.000 0.900 CB 1.592 31 residues pruned to eliminate duplicates W: 23 53.173 2.258 1.284 0.845 1.000 0.409 CB 1.634 23 residues pruned to eliminate duplicates X: 27 71.188 2.287 1.483 0.948 0.962 0.808 CA 1.766 27 residues pruned to eliminate duplicates Y: 31 56.826 2.282 1.008 0.959 1.000 0.700 CB 1.551 31 residues pruned to eliminate duplicates Z: 31 52.472 2.269 0.809 0.961 1.000 0.933 CB 1.597 31 residues pruned to eliminate duplicates Z: 28 56.430 2.221 1.032 0.935 1.000 0.963 CA 1.676 28 residues pruned to eliminate duplicates Z: 31 56.740 2.289 0.981 0.960 1.000 0.800 CB 1.564 31 residues pruned to eliminate duplicates Z: 31 54.118 2.279 0.937 0.943 0.967 0.833 CB 1.604 31 residues pruned to eliminate duplicates Z: 31 51.920 2.288 0.793 0.964 1.000 0.867 CB 1.579 31 residues pruned to eliminate duplicates Z: 32 61.476 2.306 0.998 0.869 1.000 0.677 CB 1.751 30 residues pruned to eliminate duplicates Z: 29 55.478 2.294 0.992 0.934 0.964 0.571 CB 1.660 29 residues pruned to eliminate duplicates Z: 27 66.775 2.273 1.396 0.929 0.962 0.885 CA 1.749 27 residues pruned to eliminate duplicates Z: 22 41.468 2.335 0.895 0.888 0.952 0.857 CA 1.547 22 residues pruned to eliminate duplicates Z: 30 59.127 2.280 1.153 0.874 0.966 0.655 CB 1.686 30 residues pruned to eliminate duplicates Z: 27 71.817 2.293 1.362 0.960 1.000 0.808 CA 1.782 27 residues pruned to eliminate duplicates Z: 31 44.205 2.256 0.590 0.954 1.000 0.867 CB 1.548 31 residues pruned to eliminate duplicates Z: 30 37.028 2.249 0.331 0.966 1.000 0.931 CB 1.567 30 residues pruned to eliminate duplicates Z: 28 57.255 2.209 1.179 0.931 0.963 0.852 CA 1.662 28 residues pruned to eliminate duplicates Z: 27 65.296 2.266 1.348 0.910 0.962 0.654 CA 1.775 27 residues pruned to eliminate duplicates Z: 27 60.746 2.277 1.155 0.953 0.962 0.846 CA 1.737 27 residues pruned to eliminate duplicates Z: 22 60.306 2.391 1.384 0.913 0.952 0.571 CA 1.716 22 residues pruned to eliminate duplicates Z: 23 55.181 2.248 1.246 0.939 1.000 0.682 CB 1.620 23 residues pruned to eliminate duplicates Z: 31 57.567 2.281 0.990 0.965 1.000 0.733 CB 1.581 31 residues pruned to eliminate duplicates Z: 28 59.886 2.202 1.153 0.943 1.000 0.926 CA 1.685 28 residues pruned to eliminate duplicates Z: 22 50.407 2.357 0.920 0.915 1.000 0.857 CA 1.717 22 residues pruned to eliminate duplicates Z: 29 59.532 2.279 1.013 0.937 1.000 0.500 CB 1.707 29 residues pruned to eliminate duplicates Z: 29 53.713 2.310 0.957 0.920 0.929 0.750 CB 1.703 29 residues pruned to eliminate duplicates Z: 30 48.295 2.276 0.729 0.955 1.000 0.966 CB 1.566 30 residues pruned to eliminate duplicates Z: 26 73.319 2.332 1.496 0.964 0.960 0.720 CB 1.793 27 residues pruned to eliminate duplicates Z: 31 62.335 2.275 1.124 0.955 1.000 0.600 CB 1.619 31 residues pruned to eliminate duplicates Z: 29 53.735 2.236 1.045 0.884 1.000 0.643 CB 1.606 29 residues pruned to eliminate duplicates Z: 31 65.340 2.302 1.218 0.966 1.000 0.767 CB 1.593 31 residues pruned to eliminate duplicates Z: 28 61.394 2.208 1.217 0.926 1.000 0.778 CA 1.693 28 residues pruned to eliminate duplicates Z: 22 64.754 2.395 1.481 0.937 0.952 0.571 CB 1.738 23 residues pruned to eliminate duplicates Z: 22 66.219 2.405 1.439 0.949 0.952 0.524 CA 1.786 22 residues pruned to eliminate duplicates Z: 28 53.651 2.338 0.865 0.901 0.963 0.778 CB 1.756 28 residues pruned to eliminate duplicates Z: 28 61.426 2.222 1.136 0.948 1.000 0.778 CA 1.720 28 residues pruned to eliminate duplicates Z: 28 61.750 2.203 1.343 0.928 0.963 0.481 CB 1.675 27 residues pruned to eliminate duplicates Z: 28 65.906 2.233 1.277 0.944 1.000 0.852 CA 1.728 28 residues pruned to eliminate duplicates Z: 28 34.995 2.096 0.723 0.873 0.852 0.704 CB 1.594 28 residues pruned to eliminate duplicates Z: 29 64.950 2.320 1.182 0.896 0.964 0.643 CB 1.802 29 residues pruned to eliminate duplicates Z: 23 48.499 2.313 1.192 0.860 0.864 0.682 CB 1.737 23 residues pruned to eliminate duplicates Z: 23 47.537 2.269 0.974 0.901 0.955 0.818 CB 1.692 23 residues pruned to eliminate duplicates Z: 31 53.646 2.251 0.855 0.900 0.967 0.667 CA 1.733 30 residues pruned to eliminate duplicates Z: 32 53.314 2.232 0.843 0.913 0.968 0.742 CA 1.703 32 residues pruned to eliminate duplicates Z: 31 51.727 2.264 0.834 0.955 1.000 0.700 CB 1.563 31 residues pruned to eliminate duplicates Z: 30 58.376 2.282 1.063 0.906 0.966 0.655 CB 1.696 30 residues pruned to eliminate duplicates Z: 28 60.695 2.337 1.046 0.906 0.963 0.852 CB 1.805 28 residues pruned to eliminate duplicates Z: 32 62.745 2.322 1.158 0.887 0.968 0.710 CB 1.675 32 residues pruned to eliminate duplicates Z: 31 72.079 2.310 1.406 0.968 1.000 0.600 CB 1.612 31 residues pruned to eliminate duplicates Z: 23 56.810 2.274 1.521 0.920 0.955 0.727 CA 1.559 23 residues pruned to eliminate duplicates Z: 30 62.216 2.283 1.268 0.959 1.000 0.517 CB 1.530 30 residues pruned to eliminate duplicates Z: 32 47.309 2.263 0.601 0.851 1.000 0.742 CA 1.736 32 residues pruned to eliminate duplicates Z: 21 49.759 2.295 1.253 0.938 0.950 0.750 CB 1.575 21 residues pruned to eliminate duplicates Z: 30 45.317 2.271 0.670 0.929 1.000 0.828 CB 1.553 30 residues pruned to eliminate duplicates Z: 22 62.731 2.336 1.414 0.896 1.000 0.381 CB 1.738 22 residues pruned to eliminate duplicates Z: 29 56.520 2.265 1.059 0.923 0.964 0.679 CB 1.670 29 residues pruned to eliminate duplicates Z: 31 68.839 2.312 1.385 0.961 0.967 0.733 CB 1.614 31 residues pruned to eliminate duplicates Z: 27 56.777 2.269 1.310 0.938 0.923 0.577 CB 1.601 27 residues pruned to eliminate duplicates Z: 28 59.016 2.197 1.219 0.931 1.000 0.926 CA 1.628 28 residues pruned to eliminate duplicates Z: 29 61.050 2.289 1.091 0.933 0.964 0.714 CB 1.744 29 residues pruned to eliminate duplicates Z: 26 58.957 2.309 1.267 0.941 0.920 0.400 CB 1.700 26 residues pruned to eliminate duplicates Z: 22 58.095 2.293 1.413 0.887 1.000 0.524 CB 1.652 22 residues pruned to eliminate duplicates Z: 32 64.347 2.263 1.422 0.949 0.968 0.613 CB 1.504 32 residues pruned to eliminate duplicates Z: 31 48.962 2.221 0.875 0.858 0.933 0.733 CB 1.694 31 residues pruned to eliminate duplicates Z: 31 60.617 2.247 1.224 0.935 1.000 0.500 CB 1.543 31 residues pruned to eliminate duplicates Z: 29 58.359 2.289 0.884 0.917 1.000 0.821 CB 1.805 29 residues pruned to eliminate duplicates Z: 32 57.497 2.218 1.043 0.920 0.968 0.613 CB 1.659 32 residues pruned to eliminate duplicates Z: 23 60.701 2.363 1.137 0.948 1.000 0.727 CB 1.771 23 residues pruned to eliminate duplicates Z: 28 66.351 2.229 1.268 0.951 1.000 0.926 CA 1.740 28 residues pruned to eliminate duplicates Z: 27 70.664 2.283 1.364 0.952 1.000 0.769 CA 1.769 27 residues pruned to eliminate duplicates Z: 31 70.950 2.281 1.475 0.962 1.000 0.400 CB 1.570 31 residues pruned to eliminate duplicates Z: 99 106.021 2.302 1.254 0.781 0.980 0.520 CB 1.645 86 residues pruned to eliminate duplicates Z: 29 65.104 2.321 1.185 0.890 0.964 0.607 CB 1.810 29 residues pruned to eliminate duplicates Z: 27 49.402 2.301 0.826 0.875 1.000 0.692 CB 1.677 27 residues pruned to eliminate duplicates Z: 31 46.598 2.246 0.680 0.954 1.000 0.933 CB 1.551 31 residues pruned to eliminate duplicates Z: 23 47.564 2.315 1.191 0.863 0.864 0.682 CB 1.699 23 residues pruned to eliminate duplicates Z: 30 61.550 2.250 1.216 0.903 0.966 0.690 CB 1.693 30 residues pruned to eliminate duplicates Z: 32 54.891 2.243 0.906 0.881 0.968 0.645 CB 1.726 32 residues pruned to eliminate duplicates Z: 30 69.282 2.321 1.389 0.964 1.000 0.759 CB 1.584 31 residues pruned to eliminate duplicates Z: 31 60.370 2.270 1.243 0.933 0.967 0.567 CB 1.562 31 residues pruned to eliminate duplicates Z: 28 63.563 2.215 1.348 0.951 0.926 0.519 CA 1.751 28 residues pruned to eliminate duplicates Z: 32 69.990 2.233 1.428 0.957 1.000 0.516 CB 1.591 32 residues pruned to eliminate duplicates Z: 21 42.827 2.174 1.026 0.891 0.950 0.600 CB 1.646 21 residues pruned to eliminate duplicates Z: 57 87.553 2.351 1.198 0.798 0.982 0.714 CA 1.776 61 residues pruned to eliminate duplicates Z: 32 68.313 2.243 1.435 0.965 1.000 0.774 CB 1.533 31 residues pruned to eliminate duplicates Z: 22 63.110 2.404 1.365 0.945 0.952 0.667 CA 1.760 22 residues pruned to eliminate duplicates Z: 66 80.993 2.283 1.061 0.835 0.969 0.662 CB 1.650 66 residues pruned to eliminate duplicates Z: 32 50.929 2.215 0.917 0.960 0.968 0.806 CB 1.525 32 residues pruned to eliminate duplicates Z: 19 42.241 2.231 1.331 0.905 0.889 0.556 CA 1.534 19 residues pruned to eliminate duplicates Z: 83 99.281 2.338 1.176 0.804 0.951 0.695 CB 1.737 83 residues pruned to eliminate duplicates Z: 27 70.278 2.277 1.496 0.942 1.000 0.577 CB 1.681 27 residues pruned to eliminate duplicates Z: 26 64.979 2.319 1.440 0.940 0.960 0.320 CB 1.661 26 residues pruned to eliminate duplicates Z: 31 66.608 2.292 1.391 0.952 0.967 0.667 CB 1.581 31 residues pruned to eliminate duplicates Z: 28 42.442 2.234 0.622 0.865 0.963 0.741 CB 1.715 28 residues pruned to eliminate duplicates Z: 11 14.973 2.101 0.425 0.868 0.900 0.900 CA 1.285 11 residues pruned to eliminate duplicates Z: 25 48.404 2.328 0.934 0.903 0.917 0.583 CB 1.706 25 residues pruned to eliminate duplicates Z: 32 58.014 2.249 1.059 0.903 0.935 0.645 CB 1.714 32 residues pruned to eliminate duplicates Z: 27 59.064 2.239 1.314 0.951 0.923 0.692 CB 1.670 27 residues pruned to eliminate duplicates Z: 27 69.852 2.232 1.427 0.958 1.000 0.385 CB 1.735 27 residues pruned to eliminate duplicates Z: 11 34.118 2.393 1.004 0.938 1.000 1.000 CA 1.563 11 residues pruned to eliminate duplicates Z: 7 10.493 1.704 0.633 0.848 0.833 0.667 N 1.370 7 residues pruned to eliminate duplicates Z: 23 61.844 2.293 1.495 0.907 0.955 0.591 CB 1.716 23 residues pruned to eliminate duplicates Z: 31 42.396 2.163 0.569 0.885 1.000 0.767 CB 1.647 31 residues pruned to eliminate duplicates Z: 30 57.807 2.367 0.900 0.880 1.000 0.724 CB 1.730 30 residues pruned to eliminate duplicates Z: 37 61.008 2.179 1.344 0.878 1.000 0.389 CB 1.445 37 residues pruned to eliminate duplicates Z: 6 10.122 1.683 0.616 0.821 1.000 1.000 CA 1.260 6 residues pruned to eliminate duplicates Z: 21 39.594 2.154 1.001 0.821 0.950 0.500 CA 1.636 21 residues pruned to eliminate duplicates Z: 32 54.216 2.392 1.143 0.718 0.903 0.742 CB 1.726 32 residues pruned to eliminate duplicates Z: 123 115.067 2.320 1.152 0.825 0.943 0.656 CB 1.671 123 residues pruned to eliminate duplicates Z: 30 43.036 2.231 0.873 0.760 0.897 0.759 CB 1.693 30 residues pruned to eliminate duplicates Z: 34 61.918 2.212 1.363 0.798 0.939 0.697 CB 1.691 34 residues pruned to eliminate duplicates Z: 48 88.808 2.370 1.359 0.846 0.979 0.787 CA 1.759 48 residues pruned to eliminate duplicates Z: 53 90.562 2.370 1.294 0.856 0.962 0.692 CB 1.771 53 residues pruned to eliminate duplicates Z: 32 60.884 2.280 1.341 0.815 0.935 0.774 CB 1.665 34 residues pruned to eliminate duplicates Z: 6 8.464 1.666 0.319 0.823 1.000 0.600 CB 1.302 6 residues pruned to eliminate duplicates Z: 27 61.004 2.363 1.090 0.922 1.000 0.654 CB 1.703 27 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 28 71.560 2.264 1.529 0.901 0.963 0.778 CA 1.783 26 residues pruned to eliminate duplicates Z: 27 50.088 2.297 0.858 0.889 1.000 0.808 CA 1.657 27 residues pruned to eliminate duplicates Z: 46 62.336 2.298 0.892 0.782 0.978 0.822 CA 1.705 46 residues pruned to eliminate duplicates Z: 71 73.392 2.263 0.908 0.814 0.943 0.757 CB 1.639 71 residues pruned to eliminate duplicates Z: 31 45.722 2.240 0.633 0.956 1.000 0.933 CA 1.567 31 residues pruned to eliminate duplicates Z: 71 71.231 2.277 0.776 0.802 0.957 0.814 CB 1.690 71 residues pruned to eliminate duplicates Z: 70 73.184 2.290 0.868 0.820 0.928 0.812 CB 1.683 70 residues pruned to eliminate duplicates Z: 67 76.120 2.277 0.901 0.849 0.970 0.864 CB 1.655 67 residues pruned to eliminate duplicates Z: 42 52.954 2.217 0.848 0.817 0.951 0.878 CB 1.611 42 residues pruned to eliminate duplicates Z: 42 50.685 2.199 0.831 0.809 0.951 0.805 CA 1.578 42 residues pruned to eliminate duplicates Z: 66 72.095 2.287 0.836 0.831 0.954 0.862 CB 1.678 67 residues pruned to eliminate duplicates Z: 31 55.195 2.267 0.959 0.952 1.000 0.867 CB 1.563 31 residues pruned to eliminate duplicates Z: 66 74.588 2.291 0.907 0.835 0.954 0.769 CB 1.663 66 residues pruned to eliminate duplicates Z: 42 51.385 2.161 0.931 0.806 0.951 0.805 CB 1.548 42 residues pruned to eliminate duplicates Z: 123 117.471 2.344 1.068 0.819 0.967 0.721 CB 1.720 123 residues pruned to eliminate duplicates Z: 41 52.376 2.212 0.960 0.835 0.925 0.600 CB 1.547 41 residues pruned to eliminate duplicates Z: 42 57.154 2.186 1.136 0.811 0.927 0.610 CB 1.574 42 residues pruned to eliminate duplicates Z: 122 119.271 2.344 1.127 0.820 0.959 0.653 CB 1.719 122 residues pruned to eliminate duplicates Z: 67 78.731 2.269 1.036 0.842 0.955 0.682 CB 1.637 67 residues pruned to eliminate duplicates Z: 75 89.657 2.218 1.262 0.819 0.986 0.622 CB 1.597 75 residues pruned to eliminate duplicates Z: 122 123.030 2.351 1.137 0.820 0.967 0.711 CB 1.745 122 residues pruned to eliminate duplicates Z: 121 118.483 2.323 1.211 0.803 0.950 0.625 CB 1.701 121 residues pruned to eliminate duplicates Z: 66 84.942 2.292 1.198 0.865 0.938 0.662 CB 1.632 66 residues pruned to eliminate duplicates Z: 66 85.350 2.286 1.113 0.842 0.985 0.692 CB 1.659 66 residues pruned to eliminate duplicates Z: 67 86.306 2.267 1.195 0.854 0.970 0.545 CB 1.626 67 residues pruned to eliminate duplicates Z: 42 62.507 2.198 1.315 0.817 0.951 0.512 CB 1.532 42 residues pruned to eliminate duplicates Z: 42 63.654 2.198 1.283 0.819 0.951 0.463 CB 1.579 42 residues pruned to eliminate duplicates Z: 46 52.575 2.105 1.257 0.756 0.933 0.400 CB 1.407 46 residues pruned to eliminate duplicates Z: 119 118.490 2.346 1.172 0.788 0.958 0.669 CB 1.736 121 residues pruned to eliminate duplicates Z: 27 36.190 2.165 0.691 0.793 0.923 0.692 CA 1.625 27 residues pruned to eliminate duplicates Z: 41 65.857 2.209 1.295 0.835 1.000 0.400 CB 1.538 41 residues pruned to eliminate duplicates Z: 66 88.758 2.296 1.255 0.848 0.969 0.615 CB 1.628 66 residues pruned to eliminate duplicates Z: 123 120.585 2.334 1.143 0.820 0.967 0.713 CB 1.709 123 residues pruned to eliminate duplicates Z: 72 80.291 2.264 1.125 0.799 0.944 0.493 CB 1.616 72 residues pruned to eliminate duplicates Z: 124 122.909 2.324 1.235 0.821 0.951 0.675 CB 1.698 124 residues pruned to eliminate duplicates Z: 27 55.245 2.357 0.945 0.915 0.962 0.692 CB 1.737 27 residues pruned to eliminate duplicates Z: 123 122.188 2.332 1.237 0.816 0.943 0.623 CB 1.710 123 residues pruned to eliminate duplicates Z: 121 118.650 2.319 1.218 0.792 0.950 0.617 CB 1.716 121 residues pruned to eliminate duplicates Z: 66 91.085 2.302 1.275 0.847 0.969 0.492 CB 1.653 66 residues pruned to eliminate duplicates Z: 67 87.823 2.293 1.167 0.851 0.985 0.576 CB 1.634 67 residues pruned to eliminate duplicates Z: 31 52.162 2.356 0.928 0.826 0.900 0.667 CB 1.757 31 residues pruned to eliminate duplicates Z: 33 57.413 2.295 1.056 0.808 0.938 0.625 CA 1.754 33 residues pruned to eliminate duplicates Z: 121 124.594 2.323 1.222 0.844 0.983 0.617 CB 1.667 121 residues pruned to eliminate duplicates Z: 97 98.890 2.325 1.059 0.754 0.958 0.656 CB 1.754 97 residues pruned to eliminate duplicates Z: 67 86.048 2.274 1.213 0.841 0.970 0.576 CB 1.619 67 residues pruned to eliminate duplicates Z: 121 106.849 2.310 1.087 0.782 0.933 0.717 CB 1.691 79 residues pruned to eliminate duplicates Z: 32 67.126 2.335 1.159 0.891 0.968 0.613 CB 1.777 32 residues pruned to eliminate duplicates Z: 122 129.667 2.355 1.249 0.834 0.975 0.686 CB 1.711 122 residues pruned to eliminate duplicates Z: 124 122.001 2.322 1.215 0.826 0.967 0.634 CB 1.666 123 residues pruned to eliminate duplicates Z: 30 61.698 2.310 0.960 0.915 1.000 0.655 CB 1.789 30 residues pruned to eliminate duplicates Z: 67 84.868 2.258 1.202 0.836 0.985 0.424 CB 1.597 67 residues pruned to eliminate duplicates Z: 37 50.581 2.302 0.939 0.702 0.917 0.583 CB 1.714 37 residues pruned to eliminate duplicates Z: 122 131.999 2.353 1.244 0.835 0.983 0.678 CB 1.731 123 residues pruned to eliminate duplicates Z: 29 58.593 2.316 1.213 0.897 0.929 0.607 CB 1.666 29 residues pruned to eliminate duplicates Z: 123 127.792 2.326 1.250 0.822 0.975 0.680 CB 1.714 123 residues pruned to eliminate duplicates Z: 29 59.925 2.305 1.212 0.836 0.929 0.500 CB 1.790 29 residues pruned to eliminate duplicates Z: 70 75.980 2.234 1.113 0.847 0.928 0.377 CB 1.551 70 residues pruned to eliminate duplicates Z: 123 117.392 2.299 1.197 0.818 0.951 0.541 CB 1.680 122 residues pruned to eliminate duplicates Z: 29 62.622 2.314 1.150 0.919 0.964 0.714 CB 1.738 29 residues pruned to eliminate duplicates Z: 124 128.199 2.320 1.324 0.818 0.959 0.561 CB 1.696 124 residues pruned to eliminate duplicates Z: 69 88.844 2.285 1.216 0.833 0.985 0.574 CB 1.620 69 residues pruned to eliminate duplicates Z: 121 131.167 2.351 1.283 0.817 0.992 0.650 CB 1.708 121 residues pruned to eliminate duplicates Z: 85 108.903 2.375 1.213 0.798 0.976 0.714 CB 1.784 85 residues pruned to eliminate duplicates Z: 85 106.136 2.378 1.163 0.813 0.952 0.738 CB 1.800 85 residues pruned to eliminate duplicates Z: 119 113.674 2.306 1.280 0.797 0.932 0.542 CB 1.646 119 residues pruned to eliminate duplicates Z: 85 101.514 2.363 1.187 0.817 0.929 0.655 CB 1.753 85 residues pruned to eliminate duplicates Z: 124 117.944 2.309 1.180 0.799 0.951 0.569 CB 1.710 125 residues pruned to eliminate duplicates Z: 22 55.367 2.400 1.092 0.930 1.000 0.714 CA 1.683 22 residues pruned to eliminate duplicates Z: 55 87.870 2.408 1.159 0.808 0.963 0.704 CB 1.826 55 residues pruned to eliminate duplicates Z: 82 94.853 2.336 1.211 0.768 0.926 0.728 CB 1.739 82 residues pruned to eliminate duplicates Z: 55 91.389 2.408 1.245 0.825 0.963 0.833 CB 1.803 55 residues pruned to eliminate duplicates Z: 55 92.325 2.397 1.250 0.807 0.981 0.778 CB 1.815 55 residues pruned to eliminate duplicates Z: 53 100.029 2.445 1.335 0.830 1.000 0.808 CB 1.826 53 residues pruned to eliminate duplicates Z: 95 107.568 2.343 1.181 0.780 0.957 0.702 CB 1.771 95 residues pruned to eliminate duplicates Z: 55 95.606 2.415 1.245 0.832 0.981 0.778 CB 1.836 55 residues pruned to eliminate duplicates Z: 55 94.329 2.397 1.353 0.813 0.963 0.685 CB 1.800 55 residues pruned to eliminate duplicates Z: 84 110.580 2.381 1.206 0.831 0.964 0.699 CB 1.801 84 residues pruned to eliminate duplicates Z: 121 132.635 2.360 1.276 0.822 0.983 0.683 CB 1.735 121 residues pruned to eliminate duplicates Z: 122 120.364 2.327 1.263 0.809 0.950 0.579 CB 1.670 122 residues pruned to eliminate duplicates Z: 122 127.671 2.338 1.303 0.819 0.959 0.587 CB 1.705 122 residues pruned to eliminate duplicates Z: 54 95.001 2.404 1.418 0.817 0.962 0.717 CB 1.772 54 residues pruned to eliminate duplicates Z: 122 127.324 2.312 1.261 0.839 0.983 0.612 CB 1.682 122 residues pruned to eliminate duplicates Z: 122 127.765 2.310 1.300 0.835 0.975 0.603 CB 1.679 122 residues pruned to eliminate duplicates Z: 55 91.160 2.392 1.310 0.809 0.963 0.685 CB 1.781 55 residues pruned to eliminate duplicates Z: 118 111.001 2.307 1.109 0.799 0.940 0.701 CB 1.726 118 residues pruned to eliminate duplicates Z: 55 92.421 2.407 1.335 0.819 0.944 0.685 CB 1.797 55 residues pruned to eliminate duplicates Z: 95 107.588 2.326 1.222 0.760 0.957 0.638 CB 1.780 95 residues pruned to eliminate duplicates Z: 55 93.368 2.405 1.260 0.820 0.981 0.667 CB 1.804 55 residues pruned to eliminate duplicates Z: 54 96.395 2.421 1.340 0.820 0.981 0.698 CB 1.805 54 residues pruned to eliminate duplicates Z: 122 126.268 2.315 1.276 0.835 0.967 0.612 CB 1.687 122 residues pruned to eliminate duplicates Z: 84 111.993 2.379 1.283 0.824 0.952 0.663 CB 1.795 84 residues pruned to eliminate duplicates Z: 54 96.990 2.415 1.413 0.826 0.962 0.623 CB 1.792 54 residues pruned to eliminate duplicates Z: 55 93.746 2.389 1.370 0.812 0.963 0.722 CB 1.783 55 residues pruned to eliminate duplicates Z: 60 84.258 2.314 1.327 0.764 0.932 0.678 CB 1.729 60 residues pruned to eliminate duplicates Z: 95 91.530 2.262 1.172 0.757 0.915 0.638 CB 1.672 95 residues pruned to eliminate duplicates Z: 55 96.635 2.407 1.370 0.827 0.963 0.759 CB 1.804 55 residues pruned to eliminate duplicates Z: 56 91.515 2.386 1.302 0.814 0.945 0.691 CB 1.809 56 residues pruned to eliminate duplicates Z: 55 94.226 2.393 1.347 0.816 0.981 0.759 CB 1.768 55 residues pruned to eliminate duplicates Z: 122 131.062 2.333 1.315 0.826 0.975 0.537 CB 1.706 122 residues pruned to eliminate duplicates Z: 27 68.396 2.272 1.354 0.946 1.000 0.923 CA 1.735 27 residues pruned to eliminate duplicates Z: 96 103.045 2.319 1.211 0.760 0.937 0.568 CB 1.747 96 residues pruned to eliminate duplicates Z: 123 131.394 2.339 1.309 0.826 0.975 0.648 CB 1.704 123 residues pruned to eliminate duplicates Z: 26 67.354 2.333 1.448 0.951 0.920 0.800 CA 1.767 26 residues pruned to eliminate duplicates Z: 123 124.815 2.323 1.303 0.818 0.951 0.582 CB 1.685 123 residues pruned to eliminate duplicates Z: 84 107.620 2.384 1.259 0.826 0.928 0.663 CB 1.783 84 residues pruned to eliminate duplicates Z: 54 104.286 2.409 1.461 0.837 1.000 0.717 CB 1.807 54 residues pruned to eliminate duplicates Z: 57 88.132 2.368 1.351 0.791 0.929 0.661 CB 1.765 57 residues pruned to eliminate duplicates Z: 123 130.419 2.334 1.333 0.821 0.967 0.631 CB 1.697 123 residues pruned to eliminate duplicates Z: 121 129.195 2.347 1.353 0.833 0.950 0.617 CB 1.686 121 residues pruned to eliminate duplicates Z: 83 108.982 2.403 1.297 0.823 0.927 0.671 CB 1.779 83 residues pruned to eliminate duplicates Z: 119 120.888 2.317 1.308 0.810 0.966 0.568 CB 1.644 119 residues pruned to eliminate duplicates Z: 83 115.212 2.398 1.285 0.822 0.976 0.598 CB 1.800 83 residues pruned to eliminate duplicates Z: 54 99.417 2.383 1.467 0.840 0.981 0.623 CB 1.767 54 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 119 CC for partial structure against native data = 48.49 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.594, Connect. = 0.768 for dens.mod. cycle 1 = 0.300, Contrast = 0.687, Connect. = 0.799 for dens.mod. cycle 2 = 0.300, Contrast = 0.816, Connect. = 0.819 for dens.mod. cycle 3 = 0.300, Contrast = 0.832, Connect. = 0.821 for dens.mod. cycle 4 = 0.300, Contrast = 0.845, Connect. = 0.822 for dens.mod. cycle 5 = 0.300, Contrast = 0.850, Connect. = 0.823 for dens.mod. cycle 6 = 0.300, Contrast = 0.853, Connect. = 0.824 for dens.mod. cycle 7 = 0.300, Contrast = 0.854, Connect. = 0.825 for dens.mod. cycle 8 = 0.300, Contrast = 0.855, Connect. = 0.825 for dens.mod. cycle 9 = 0.300, Contrast = 0.855, Connect. = 0.825 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 742 peaks > 0.5 sigma used to seed fragment search Space for about 210 unique residues taking solvent into account 157 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 53.764 2.228 1.269 0.925 0.955 0.545 CA 1.667 B: 27 74.469 2.296 1.395 0.948 1.000 0.692 CA 1.834 C: 28 67.755 2.235 1.285 0.936 1.000 0.778 CA 1.779 28 residues pruned to eliminate duplicates D: 23 47.748 2.273 0.886 0.933 1.000 0.909 CA 1.657 23 residues pruned to eliminate duplicates E: 23 58.755 2.299 1.355 0.891 0.955 0.727 CB 1.743 23 residues pruned to eliminate duplicates F: 23 55.274 2.308 1.210 0.935 1.000 0.909 CA 1.609 23 residues pruned to eliminate duplicates G: 27 63.650 2.280 1.179 0.943 1.000 0.885 CA 1.741 27 residues pruned to eliminate duplicates H: 22 48.068 2.345 1.122 0.897 0.952 0.762 CA 1.585 22 residues pruned to eliminate duplicates I: 30 64.900 2.309 1.235 0.973 1.000 0.828 CB 1.585 J: 22 43.902 2.321 0.764 0.942 1.000 0.857 CA 1.623 22 residues pruned to eliminate duplicates K: 23 56.776 2.288 1.321 0.884 1.000 0.636 CB 1.647 23 residues pruned to eliminate duplicates L: 27 56.373 2.258 1.185 0.883 0.962 0.692 CA 1.685 27 residues pruned to eliminate duplicates M: 31 47.617 2.271 0.677 0.894 0.933 0.800 CA 1.755 N: 30 57.866 2.283 1.061 0.885 0.966 0.621 CB 1.708 30 residues pruned to eliminate duplicates O: 27 60.831 2.341 1.091 0.914 1.000 0.577 CB 1.723 28 residues pruned to eliminate duplicates P: 22 63.319 2.371 1.542 0.932 0.905 0.476 CA 1.770 22 residues pruned to eliminate duplicates Q: 26 48.900 2.177 1.060 0.947 1.000 0.680 CB 1.508 26 residues pruned to eliminate duplicates R: 27 64.834 2.294 1.150 0.939 1.000 0.769 CB 1.791 27 residues pruned to eliminate duplicates S: 23 64.958 2.287 1.488 0.898 1.000 0.727 CA 1.742 24 residues pruned to eliminate duplicates T: 22 48.235 2.325 1.165 0.876 0.905 0.381 CA 1.680 22 residues pruned to eliminate duplicates U: 28 63.248 2.251 1.379 0.906 0.926 0.778 CB 1.746 28 residues pruned to eliminate duplicates V: 31 58.765 2.264 1.071 0.967 1.000 0.700 CB 1.559 31 residues pruned to eliminate duplicates W: 31 39.222 2.220 0.435 0.952 1.000 0.967 CB 1.548 31 residues pruned to eliminate duplicates X: 32 46.438 2.192 0.699 0.947 1.000 0.774 CA 1.547 31 residues pruned to eliminate duplicates Y: 27 61.128 2.352 1.105 0.934 0.962 0.615 CB 1.756 27 residues pruned to eliminate duplicates Z: 26 57.543 2.346 1.023 0.949 0.960 0.640 CB 1.744 26 residues pruned to eliminate duplicates Z: 13 26.371 2.144 0.673 0.881 0.917 0.833 CB 1.677 13 residues pruned to eliminate duplicates Z: 28 59.092 2.232 1.065 0.953 1.000 0.926 CA 1.699 28 residues pruned to eliminate duplicates Z: 22 64.694 2.380 1.408 0.918 0.952 0.667 CA 1.825 22 residues pruned to eliminate duplicates Z: 27 70.121 2.312 1.349 0.936 1.000 0.808 CA 1.763 27 residues pruned to eliminate duplicates Z: 29 55.765 2.318 1.014 0.902 0.964 0.714 CB 1.669 29 residues pruned to eliminate duplicates Z: 31 51.045 2.277 0.721 0.969 1.000 1.000 CB 1.619 31 residues pruned to eliminate duplicates Z: 26 59.113 2.341 1.039 0.951 1.000 0.600 CB 1.707 26 residues pruned to eliminate duplicates Z: 30 57.730 2.294 1.024 0.974 1.000 0.828 CB 1.566 30 residues pruned to eliminate duplicates Z: 31 50.149 2.250 0.765 0.956 1.000 0.967 CB 1.584 31 residues pruned to eliminate duplicates Z: 33 42.702 2.154 0.653 0.954 0.969 0.938 CA 1.505 32 residues pruned to eliminate duplicates Z: 21 48.801 2.224 1.398 0.838 0.850 0.600 CA 1.799 21 residues pruned to eliminate duplicates Z: 29 58.619 2.291 1.080 0.912 1.000 0.714 CB 1.647 29 residues pruned to eliminate duplicates Z: 28 62.198 2.212 1.101 0.947 1.000 0.667 CA 1.780 28 residues pruned to eliminate duplicates Z: 26 66.601 2.319 1.253 0.943 1.000 0.880 CA 1.766 26 residues pruned to eliminate duplicates Z: 31 58.438 2.275 1.048 0.901 0.933 0.733 CB 1.750 31 residues pruned to eliminate duplicates Z: 27 59.671 2.351 1.031 0.912 1.000 0.731 CB 1.736 27 residues pruned to eliminate duplicates Z: 28 62.420 2.227 1.123 0.927 1.000 0.778 CB 1.781 28 residues pruned to eliminate duplicates Z: 28 54.597 2.220 0.935 0.940 1.000 0.889 CA 1.698 28 residues pruned to eliminate duplicates Z: 30 52.519 2.279 0.889 0.901 0.966 0.897 CB 1.675 30 residues pruned to eliminate duplicates Z: 28 58.882 2.226 1.189 0.927 0.963 0.815 CA 1.693 28 residues pruned to eliminate duplicates Z: 32 60.784 2.339 0.968 0.870 0.968 0.774 CB 1.789 30 residues pruned to eliminate duplicates Z: 28 58.400 2.319 0.998 0.905 0.963 0.741 CB 1.792 29 residues pruned to eliminate duplicates Z: 22 52.727 2.367 1.176 0.910 0.905 0.857 CA 1.751 22 residues pruned to eliminate duplicates Z: 28 70.901 2.236 1.366 0.952 1.000 0.741 CB 1.777 27 residues pruned to eliminate duplicates Z: 27 64.112 2.275 1.220 0.938 1.000 0.769 CA 1.732 28 residues pruned to eliminate duplicates Z: 29 59.364 2.289 1.055 0.896 1.000 0.607 CB 1.709 29 residues pruned to eliminate duplicates Z: 28 68.546 2.243 1.358 0.933 1.000 0.741 CA 1.741 28 residues pruned to eliminate duplicates Z: 31 50.259 2.251 0.785 0.959 1.000 1.000 CB 1.566 31 residues pruned to eliminate duplicates Z: 29 59.102 2.275 1.181 0.935 0.964 0.643 CB 1.628 29 residues pruned to eliminate duplicates Z: 29 66.487 2.309 1.206 0.908 1.000 0.571 CB 1.752 27 residues pruned to eliminate duplicates Z: 28 51.327 2.275 0.817 0.889 1.000 0.741 CA 1.720 28 residues pruned to eliminate duplicates Z: 31 65.603 2.279 1.288 0.968 1.000 0.700 CB 1.565 31 residues pruned to eliminate duplicates Z: 28 59.605 2.331 1.032 0.921 0.963 0.741 CB 1.769 28 residues pruned to eliminate duplicates Z: 21 64.808 2.413 1.614 0.938 0.900 0.650 CB 1.775 21 residues pruned to eliminate duplicates Z: 28 63.698 2.232 1.180 0.939 1.000 0.741 CA 1.750 28 residues pruned to eliminate duplicates Z: 21 54.590 2.307 1.327 0.908 1.000 0.550 CB 1.614 21 residues pruned to eliminate duplicates Z: 33 55.449 2.303 0.863 0.868 1.000 0.656 CB 1.670 33 residues pruned to eliminate duplicates Z: 21 66.738 2.367 1.419 0.928 1.000 0.400 CA 1.825 21 residues pruned to eliminate duplicates Z: 22 41.912 2.221 0.884 0.898 0.905 0.857 CA 1.727 22 residues pruned to eliminate duplicates Z: 31 69.408 2.281 1.365 0.962 1.000 0.633 CB 1.607 31 residues pruned to eliminate duplicates Z: 28 65.155 2.219 1.411 0.957 0.963 0.519 CB 1.671 28 residues pruned to eliminate duplicates Z: 31 69.291 2.265 1.436 0.970 1.000 0.567 CB 1.559 31 residues pruned to eliminate duplicates Z: 31 65.173 2.254 1.369 0.952 1.000 0.467 CB 1.535 31 residues pruned to eliminate duplicates Z: 30 46.143 2.233 0.700 0.885 0.966 0.724 CA 1.689 30 residues pruned to eliminate duplicates Z: 30 46.288 2.225 0.657 0.923 0.966 0.724 CB 1.696 30 residues pruned to eliminate duplicates Z: 31 66.891 2.256 1.405 0.969 1.000 0.467 CB 1.533 31 residues pruned to eliminate duplicates Z: 32 47.987 2.233 0.639 0.903 1.000 0.677 CA 1.679 32 residues pruned to eliminate duplicates Z: 30 40.749 2.211 0.511 0.889 1.000 0.828 CB 1.631 30 residues pruned to eliminate duplicates Z: 28 68.376 2.258 1.380 0.938 0.963 0.852 CA 1.768 28 residues pruned to eliminate duplicates Z: 28 49.479 2.316 0.791 0.929 0.963 0.778 CB 1.668 28 residues pruned to eliminate duplicates Z: 31 53.465 2.244 0.899 0.965 1.000 0.833 CB 1.563 31 residues pruned to eliminate duplicates Z: 31 68.628 2.270 1.389 0.965 1.000 0.633 CB 1.577 31 residues pruned to eliminate duplicates Z: 26 58.673 2.336 1.185 0.929 0.960 0.600 CB 1.676 26 residues pruned to eliminate duplicates Z: 27 68.666 2.273 1.340 0.933 1.000 0.885 CA 1.766 27 residues pruned to eliminate duplicates Z: 32 63.257 2.238 1.235 0.960 1.000 0.645 CB 1.556 32 residues pruned to eliminate duplicates Z: 23 53.452 2.235 1.268 0.949 0.909 0.682 CB 1.706 23 residues pruned to eliminate duplicates Z: 7 9.758 1.945 0.667 0.643 0.833 0.667 CA 1.290 7 residues pruned to eliminate duplicates Z: 27 58.437 2.255 1.114 0.928 1.000 0.923 CA 1.684 27 residues pruned to eliminate duplicates Z: 28 64.731 2.228 1.210 0.955 1.000 0.889 CA 1.739 28 residues pruned to eliminate duplicates Z: 30 47.117 2.276 0.781 0.899 0.897 0.655 CB 1.722 30 residues pruned to eliminate duplicates Z: 56 92.919 2.389 1.247 0.814 0.982 0.782 CB 1.809 54 residues pruned to eliminate duplicates Z: 27 59.577 2.279 1.203 0.920 0.923 0.769 CA 1.776 27 residues pruned to eliminate duplicates Z: 27 71.561 2.250 1.389 0.952 1.000 0.346 CB 1.798 27 residues pruned to eliminate duplicates Z: 123 121.755 2.334 1.220 0.814 0.951 0.631 CB 1.703 116 residues pruned to eliminate duplicates Z: 31 70.181 2.265 1.497 0.962 1.000 0.400 CB 1.549 31 residues pruned to eliminate duplicates Z: 32 58.150 2.235 1.155 0.961 0.968 0.710 CB 1.533 32 residues pruned to eliminate duplicates Z: 26 59.296 2.333 1.208 0.898 0.960 0.640 CB 1.715 26 residues pruned to eliminate duplicates Z: 28 67.281 2.333 1.304 0.918 0.963 0.667 CB 1.764 28 residues pruned to eliminate duplicates Z: 32 59.878 2.204 1.182 0.932 1.000 0.613 CB 1.561 32 residues pruned to eliminate duplicates Z: 21 47.217 2.306 0.860 0.911 1.000 0.900 CB 1.745 21 residues pruned to eliminate duplicates Z: 121 115.597 2.319 1.182 0.783 0.942 0.525 CB 1.725 121 residues pruned to eliminate duplicates Z: 36 52.046 2.149 1.202 0.760 0.943 0.257 CB 1.565 36 residues pruned to eliminate duplicates Z: 120 103.640 2.329 0.934 0.788 0.933 0.790 CB 1.756 87 residues pruned to eliminate duplicates Z: 26 48.204 2.251 1.146 0.905 0.920 0.400 CB 1.544 26 residues pruned to eliminate duplicates Z: 32 64.337 2.212 1.414 0.955 0.968 0.258 CB 1.537 32 residues pruned to eliminate duplicates Z: 23 48.896 2.230 1.014 0.916 1.000 0.591 CA 1.640 23 residues pruned to eliminate duplicates Z: 27 65.073 2.263 1.395 0.935 0.962 0.269 CB 1.706 27 residues pruned to eliminate duplicates Z: 56 84.400 2.365 1.134 0.816 0.964 0.800 CA 1.778 56 residues pruned to eliminate duplicates Z: 27 61.659 2.363 1.099 0.943 1.000 0.654 CB 1.690 27 residues pruned to eliminate duplicates Z: 31 61.115 2.245 1.247 0.957 1.000 0.567 CB 1.518 31 residues pruned to eliminate duplicates Z: 6 2.452 1.527 0.317 0.296 0.600 0.400 C 1.141 Z: 24 33.297 2.139 0.733 0.863 0.913 0.870 CB 1.506 24 residues pruned to eliminate duplicates Z: 22 53.971 2.264 1.220 0.912 0.952 0.286 CB 1.742 22 residues pruned to eliminate duplicates Z: 26 64.895 2.309 1.489 0.931 0.920 0.240 CB 1.715 26 residues pruned to eliminate duplicates Z: 121 105.485 2.308 0.897 0.793 0.975 0.800 CB 1.745 89 residues pruned to eliminate duplicates Z: 35 60.785 2.197 1.179 0.784 0.971 0.676 CA 1.747 35 residues pruned to eliminate duplicates Z: 26 62.353 2.319 1.326 0.933 0.920 0.640 CB 1.753 26 residues pruned to eliminate duplicates Z: 28 62.019 2.275 1.222 0.896 1.000 0.667 CB 1.690 28 residues pruned to eliminate duplicates Z: 22 36.488 2.346 0.671 0.907 0.952 0.857 CA 1.516 22 residues pruned to eliminate duplicates Z: 42 62.996 2.169 1.273 0.827 0.976 0.537 CB 1.541 42 residues pruned to eliminate duplicates Z: 21 64.788 2.388 1.576 0.928 0.950 0.500 CB 1.736 21 residues pruned to eliminate duplicates Z: 6 8.701 1.719 0.417 0.815 1.000 0.600 CA 1.215 6 residues pruned to eliminate duplicates Z: 102 103.356 2.299 1.165 0.761 0.950 0.594 CB 1.725 103 residues pruned to eliminate duplicates Z: 52 98.458 2.409 1.361 0.850 0.980 0.765 CB 1.832 52 residues pruned to eliminate duplicates Z: 35 57.992 2.179 1.341 0.892 0.941 0.500 CB 1.488 35 residues pruned to eliminate duplicates Z: 96 104.628 2.321 1.242 0.829 0.937 0.621 CB 1.656 96 residues pruned to eliminate duplicates Z: 70 78.117 2.258 0.991 0.824 0.971 0.565 CB 1.627 70 residues pruned to eliminate duplicates Z: 31 58.206 2.184 1.174 0.889 1.000 0.667 CB 1.612 31 residues pruned to eliminate duplicates Z: 10 3.752 1.349 0.743 0.152 0.778 0.667 CA 1.048 10 residues pruned to eliminate duplicates Z: 31 62.271 2.240 1.312 0.841 0.967 0.400 CB 1.694 31 residues pruned to eliminate duplicates Z: 11 20.385 2.412 0.588 0.495 1.000 0.800 CA 1.691 11 residues pruned to eliminate duplicates Z: 42 65.042 2.173 1.302 0.831 0.976 0.390 CB 1.564 42 residues pruned to eliminate duplicates Z: 6 2.148 1.112 0.390 0.700 1.000 0.200 C 0.518 Z: 29 58.844 2.390 1.109 0.740 1.000 0.571 CB 1.780 29 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 41 63.698 2.217 1.215 0.832 1.000 0.375 CB 1.540 41 residues pruned to eliminate duplicates Z: 97 97.295 2.311 1.116 0.777 0.948 0.562 CB 1.677 97 residues pruned to eliminate duplicates Z: 121 129.058 2.351 1.207 0.829 0.983 0.683 CB 1.738 121 residues pruned to eliminate duplicates Z: 42 62.576 2.184 1.293 0.808 0.976 0.512 CB 1.529 42 residues pruned to eliminate duplicates Z: 70 80.216 2.284 0.989 0.819 0.971 0.551 CB 1.659 70 residues pruned to eliminate duplicates Z: 31 71.519 2.255 1.551 0.961 1.000 0.400 CB 1.554 31 residues pruned to eliminate duplicates Z: 32 62.102 2.209 1.354 0.959 0.935 0.581 CB 1.571 32 residues pruned to eliminate duplicates Z: 43 62.685 2.170 1.310 0.786 0.952 0.524 CB 1.575 43 residues pruned to eliminate duplicates Z: 44 61.460 2.169 1.222 0.770 0.977 0.465 CB 1.567 44 residues pruned to eliminate duplicates Z: 122 121.376 2.343 1.188 0.819 0.950 0.661 CB 1.718 122 residues pruned to eliminate duplicates Z: 66 85.208 2.295 1.132 0.831 0.985 0.646 CB 1.647 66 residues pruned to eliminate duplicates Z: 43 61.051 2.142 1.298 0.786 1.000 0.548 CB 1.488 43 residues pruned to eliminate duplicates Z: 121 126.590 2.359 1.236 0.832 0.958 0.608 CB 1.716 121 residues pruned to eliminate duplicates Z: 72 79.514 2.277 1.052 0.802 0.958 0.423 CB 1.620 67 residues pruned to eliminate duplicates Z: 6 13.358 2.038 0.527 0.765 1.000 0.400 CA 1.517 6 residues pruned to eliminate duplicates Z: 122 123.263 2.346 1.180 0.837 0.959 0.636 CB 1.709 122 residues pruned to eliminate duplicates Z: 122 112.620 2.314 1.026 0.802 0.983 0.736 CB 1.705 122 residues pruned to eliminate duplicates Z: 67 92.470 2.285 1.230 0.865 1.000 0.621 CB 1.636 66 residues pruned to eliminate duplicates Z: 33 58.912 2.296 0.980 0.886 0.969 0.750 CB 1.706 33 residues pruned to eliminate duplicates Z: 122 126.466 2.347 1.251 0.823 0.967 0.636 CB 1.700 122 residues pruned to eliminate duplicates Z: 71 81.058 2.277 1.131 0.813 0.943 0.457 CB 1.613 71 residues pruned to eliminate duplicates Z: 121 109.688 2.308 1.139 0.795 0.950 0.675 CB 1.649 121 residues pruned to eliminate duplicates Z: 62 83.755 2.316 1.105 0.847 0.967 0.525 CB 1.688 62 residues pruned to eliminate duplicates Z: 119 117.702 2.320 1.203 0.833 0.932 0.653 CB 1.706 119 residues pruned to eliminate duplicates Z: 62 88.476 2.296 1.217 0.844 0.967 0.557 CB 1.712 62 residues pruned to eliminate duplicates Z: 123 122.417 2.330 1.178 0.827 0.967 0.656 CB 1.701 123 residues pruned to eliminate duplicates Z: 122 126.435 2.348 1.243 0.817 0.975 0.595 CB 1.700 122 residues pruned to eliminate duplicates Z: 63 84.139 2.290 1.288 0.824 0.968 0.516 CB 1.592 63 residues pruned to eliminate duplicates Z: 122 128.039 2.349 1.254 0.821 0.975 0.636 CB 1.706 122 residues pruned to eliminate duplicates Z: 123 125.739 2.336 1.260 0.820 0.967 0.631 CB 1.689 123 residues pruned to eliminate duplicates Z: 85 99.358 2.371 1.152 0.800 0.917 0.619 CB 1.784 85 residues pruned to eliminate duplicates Z: 122 128.050 2.341 1.228 0.831 0.983 0.570 CB 1.705 123 residues pruned to eliminate duplicates Z: 28 63.905 2.364 1.120 0.916 0.963 0.667 CB 1.801 28 residues pruned to eliminate duplicates Z: 84 109.071 2.394 1.173 0.829 0.952 0.663 CB 1.819 84 residues pruned to eliminate duplicates Z: 121 107.170 2.316 0.985 0.780 0.958 0.733 CB 1.735 121 residues pruned to eliminate duplicates Z: 123 122.585 2.337 1.175 0.814 0.959 0.590 CB 1.732 123 residues pruned to eliminate duplicates Z: 31 52.427 2.281 0.962 0.792 0.933 0.700 CB 1.773 31 residues pruned to eliminate duplicates Z: 28 56.338 2.349 1.078 0.835 0.963 0.667 CB 1.728 28 residues pruned to eliminate duplicates Z: 87 113.452 2.392 1.209 0.818 0.965 0.628 CB 1.821 87 residues pruned to eliminate duplicates Z: 122 125.410 2.343 1.178 0.827 0.975 0.669 CB 1.727 122 residues pruned to eliminate duplicates Z: 117 117.828 2.339 1.211 0.807 0.931 0.569 CB 1.738 117 residues pruned to eliminate duplicates Z: 120 106.055 2.328 0.943 0.785 0.950 0.756 CB 1.761 120 residues pruned to eliminate duplicates Z: 32 53.984 2.333 0.897 0.827 0.935 0.710 CB 1.765 32 residues pruned to eliminate duplicates Z: 83 107.295 2.393 1.156 0.837 0.939 0.671 CB 1.830 83 residues pruned to eliminate duplicates Z: 121 127.979 2.335 1.278 0.845 0.950 0.625 CB 1.719 121 residues pruned to eliminate duplicates Z: 120 109.936 2.323 0.979 0.805 0.958 0.782 CB 1.754 125 residues pruned to eliminate duplicates Z: 24 45.572 2.367 0.840 0.848 0.957 0.739 CA 1.692 24 residues pruned to eliminate duplicates Z: 123 124.556 2.330 1.210 0.826 0.959 0.566 CB 1.722 123 residues pruned to eliminate duplicates Z: 119 114.138 2.329 1.043 0.792 0.966 0.737 CB 1.768 114 residues pruned to eliminate duplicates Z: 23 55.663 2.298 1.325 0.898 0.955 0.500 CA 1.664 23 residues pruned to eliminate duplicates Z: 55 90.182 2.393 1.245 0.814 0.963 0.741 CB 1.805 55 residues pruned to eliminate duplicates Z: 102 101.050 2.328 1.011 0.780 0.950 0.772 CB 1.765 102 residues pruned to eliminate duplicates Z: 54 87.248 2.379 1.308 0.829 0.925 0.698 CB 1.776 54 residues pruned to eliminate duplicates Z: 120 126.129 2.320 1.270 0.820 0.992 0.571 CB 1.677 120 residues pruned to eliminate duplicates Z: 54 89.115 2.421 1.205 0.822 0.962 0.717 CB 1.803 54 residues pruned to eliminate duplicates Z: 84 108.652 2.375 1.197 0.828 0.964 0.687 CB 1.785 84 residues pruned to eliminate duplicates Z: 122 127.809 2.331 1.309 0.805 0.967 0.595 CB 1.711 122 residues pruned to eliminate duplicates Z: 123 129.555 2.335 1.280 0.839 0.959 0.615 CB 1.716 123 residues pruned to eliminate duplicates Z: 23 60.188 2.292 1.464 0.877 0.955 0.682 CA 1.729 23 residues pruned to eliminate duplicates Z: 121 122.338 2.325 1.233 0.803 0.950 0.583 CB 1.737 121 residues pruned to eliminate duplicates Z: 119 121.652 2.311 1.266 0.814 0.966 0.576 CB 1.684 119 residues pruned to eliminate duplicates Z: 119 117.499 2.278 1.364 0.783 0.958 0.525 CB 1.635 119 residues pruned to eliminate duplicates Z: 123 127.079 2.333 1.235 0.820 0.975 0.549 CB 1.714 123 residues pruned to eliminate duplicates Z: 95 96.512 2.283 1.033 0.776 0.968 0.734 CB 1.737 95 residues pruned to eliminate duplicates Z: 123 127.724 2.343 1.278 0.826 0.951 0.631 CB 1.718 123 residues pruned to eliminate duplicates Z: 83 101.949 2.340 1.247 0.775 0.939 0.646 CB 1.789 83 residues pruned to eliminate duplicates Z: 122 130.876 2.340 1.332 0.828 0.967 0.570 CB 1.698 122 residues pruned to eliminate duplicates Z: 25 64.733 2.355 1.491 0.829 0.958 0.625 CB 1.768 25 residues pruned to eliminate duplicates Z: 54 91.363 2.400 1.351 0.826 0.943 0.660 CB 1.778 54 residues pruned to eliminate duplicates Z: 122 127.500 2.340 1.259 0.813 0.967 0.570 CB 1.727 122 residues pruned to eliminate duplicates Z: 120 117.958 2.306 1.287 0.808 0.941 0.613 CB 1.665 120 residues pruned to eliminate duplicates Z: 120 102.778 2.299 0.939 0.775 0.950 0.756 CB 1.745 120 residues pruned to eliminate duplicates Z: 54 90.418 2.390 1.288 0.828 0.943 0.736 CB 1.813 54 residues pruned to eliminate duplicates Z: 54 97.750 2.418 1.360 0.829 0.981 0.736 CB 1.805 54 residues pruned to eliminate duplicates Z: 122 126.934 2.338 1.288 0.821 0.950 0.620 CB 1.718 122 residues pruned to eliminate duplicates Z: 55 94.899 2.393 1.377 0.817 0.981 0.759 CB 1.757 55 residues pruned to eliminate duplicates Z: 55 94.681 2.407 1.327 0.821 0.963 0.796 CB 1.808 55 residues pruned to eliminate duplicates Z: 57 89.344 2.349 1.311 0.788 0.946 0.732 CB 1.803 57 residues pruned to eliminate duplicates Z: 122 128.993 2.348 1.265 0.833 0.959 0.645 CB 1.725 122 residues pruned to eliminate duplicates Z: 27 61.144 2.291 1.283 0.926 0.923 0.731 CA 1.741 27 residues pruned to eliminate duplicates Z: 124 111.700 2.317 1.015 0.778 0.967 0.732 CB 1.746 90 residues pruned to eliminate duplicates Z: 28 64.090 2.240 1.225 0.943 1.000 0.815 CA 1.714 28 residues pruned to eliminate duplicates Z: 119 116.430 2.336 1.083 0.795 0.958 0.729 CB 1.776 119 residues pruned to eliminate duplicates Z: 122 123.832 2.322 1.259 0.814 0.967 0.612 CB 1.689 122 residues pruned to eliminate duplicates Z: 122 131.845 2.341 1.288 0.826 0.983 0.554 CB 1.717 122 residues pruned to eliminate duplicates Z: 121 130.926 2.351 1.276 0.818 0.983 0.608 CB 1.724 121 residues pruned to eliminate duplicates Z: 54 95.558 2.416 1.313 0.813 0.981 0.717 CB 1.824 54 residues pruned to eliminate duplicates Z: 122 128.724 2.342 1.313 0.830 0.959 0.603 CB 1.694 122 residues pruned to eliminate duplicates Z: 122 126.189 2.338 1.275 0.814 0.959 0.628 CB 1.712 122 residues pruned to eliminate duplicates Z: 123 126.985 2.322 1.275 0.813 0.975 0.516 CB 1.700 123 residues pruned to eliminate duplicates Z: 118 132.057 2.358 1.279 0.819 0.974 0.607 CB 1.768 118 residues pruned to eliminate duplicates Z: 122 127.252 2.339 1.282 0.821 0.967 0.554 CB 1.696 122 residues pruned to eliminate duplicates Z: 61 83.500 2.298 1.228 0.755 0.967 0.533 CB 1.735 61 residues pruned to eliminate duplicates Z: 120 120.583 2.312 1.288 0.816 0.950 0.563 CB 1.673 120 residues pruned to eliminate duplicates Z: 84 112.939 2.388 1.260 0.822 0.976 0.663 CB 1.780 84 residues pruned to eliminate duplicates Z: 120 106.004 2.329 0.930 0.781 0.958 0.773 CB 1.762 106 residues pruned to eliminate duplicates Z: 26 72.808 2.338 1.526 0.955 0.960 0.560 CB 1.764 24 residues pruned to eliminate duplicates Z: 28 61.951 2.227 1.461 0.888 0.926 0.593 CB 1.693 28 residues pruned to eliminate duplicates Z: 63 72.018 2.289 0.884 0.795 0.952 0.774 CA 1.721 63 residues pruned to eliminate duplicates Z: 12 32.233 2.400 0.670 0.853 1.000 0.909 CA 1.792 12 residues pruned to eliminate duplicates Z: 14 43.205 2.432 1.009 0.867 1.000 0.923 CA 1.794 14 residues pruned to eliminate duplicates Z: 119 109.179 2.358 1.007 0.810 0.924 0.746 CB 1.756 119 residues pruned to eliminate duplicates Z: 122 119.329 2.346 1.042 0.824 0.983 0.818 CB 1.739 122 residues pruned to eliminate duplicates Z: 121 113.663 2.335 1.028 0.823 0.967 0.750 CB 1.713 122 residues pruned to eliminate duplicates Z: 31 49.236 2.266 0.714 0.955 1.000 0.867 CB 1.590 31 residues pruned to eliminate duplicates Z: 66 76.511 2.277 0.917 0.865 0.985 0.723 CB 1.617 66 residues pruned to eliminate duplicates Z: 45 46.661 2.118 0.759 0.790 0.955 0.750 CB 1.533 45 residues pruned to eliminate duplicates Z: 121 111.684 2.356 0.926 0.821 0.975 0.758 CB 1.745 121 residues pruned to eliminate duplicates Z: 42 57.750 2.215 0.996 0.816 0.976 0.902 CB 1.589 42 residues pruned to eliminate duplicates Z: 46 70.179 2.251 1.198 0.851 0.956 0.733 CB 1.638 46 residues pruned to eliminate duplicates Z: 121 103.596 2.318 0.934 0.775 0.950 0.783 CB 1.742 121 residues pruned to eliminate duplicates Z: 18 48.876 2.328 1.270 0.956 1.000 0.882 CB 1.540 18 residues pruned to eliminate duplicates Z: 121 106.888 2.317 1.045 0.784 0.942 0.717 CB 1.704 121 residues pruned to eliminate duplicates Z: 67 79.759 2.285 0.950 0.837 0.985 0.758 CB 1.673 67 residues pruned to eliminate duplicates Z: 47 48.716 2.103 0.857 0.790 0.913 0.674 CB 1.561 47 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 119 CC for partial structure against native data = 48.65 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.603, Connect. = 0.769 for dens.mod. cycle 1 = 0.300, Contrast = 0.693, Connect. = 0.797 for dens.mod. cycle 2 = 0.300, Contrast = 0.819, Connect. = 0.818 for dens.mod. cycle 3 = 0.300, Contrast = 0.835, Connect. = 0.819 for dens.mod. cycle 4 = 0.300, Contrast = 0.849, Connect. = 0.820 for dens.mod. cycle 5 = 0.300, Contrast = 0.852, Connect. = 0.822 for dens.mod. cycle 6 = 0.300, Contrast = 0.858, Connect. = 0.822 for dens.mod. cycle 7 = 0.300, Contrast = 0.858, Connect. = 0.823 for dens.mod. cycle 8 TimeTaking 83.95