null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:41:14 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-hancs/2huj-2.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2huj-2.0-parrot-hancs/2huj-2.0-parrot-hancs.ins Phases from ./2huj-2.0-parrot-hancs/2huj-2.0-parrot-hancs.phi Native data from ./2huj-2.0-parrot-hancs/2huj-2.0-parrot-hancs.hkl Listing output to ./2huj-2.0-parrot-hancs/2huj-2.0-parrot-hancs.lst Phases output to ./2huj-2.0-parrot-hancs/2huj-2.0-parrot-hancs.phs Poly-Ala trace output to ./2huj-2.0-parrot-hancs/2huj-2.0-parrot-hancs.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-hancs/2huj-2.0-parrot-hancs.phi 13791 Reflections read from file ./2huj-2.0-parrot-hancs/2huj-2.0-parrot-hancs.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 = 0.300, Contrast = 0.702, Connect. = 0.814 for dens.mod. cycle 1 = 0.300, Contrast = 0.787, Connect. = 0.817 for dens.mod. cycle 2 = 0.300, Contrast = 0.869, Connect. = 0.823 for dens.mod. cycle 3 = 0.300, Contrast = 0.876, Connect. = 0.826 for dens.mod. cycle 4 = 0.300, Contrast = 0.877, Connect. = 0.827 for dens.mod. cycle 5 = 0.300, Contrast = 0.876, Connect. = 0.827 for dens.mod. cycle 6 = 0.300, Contrast = 0.874, Connect. = 0.828 for dens.mod. cycle 7 = 0.300, Contrast = 0.873, Connect. = 0.828 for dens.mod. cycle 8 = 0.300, Contrast = 0.871, Connect. = 0.828 for dens.mod. cycle 9 = 0.300, Contrast = 0.870, Connect. = 0.828 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 662 peaks > 0.5 sigma used to seed fragment search Space for about 210 unique residues taking solvent into account 154 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 29 59.319 2.277 1.200 0.951 1.000 0.679 CB 1.542 B: 22 66.712 2.319 1.549 0.959 1.000 0.524 CA 1.689 C: 22 47.639 2.227 1.078 0.941 1.000 0.905 CA 1.558 22 residues pruned to eliminate duplicates D: 20 62.918 2.369 1.574 0.924 0.947 0.632 CB 1.755 20 residues pruned to eliminate duplicates E: 29 42.912 2.234 0.697 0.899 0.929 0.714 CB 1.647 F: 23 49.741 2.233 1.287 0.892 0.955 0.591 CB 1.562 23 residues pruned to eliminate duplicates G: 27 74.009 2.268 1.646 0.912 0.962 0.692 CB 1.781 H: 31 57.362 2.245 1.023 0.960 1.000 0.900 CB 1.580 29 residues pruned to eliminate duplicates I: 23 58.630 2.247 1.438 0.918 1.000 0.818 CB 1.609 23 residues pruned to eliminate duplicates J: 27 67.325 2.233 1.358 0.950 1.000 0.962 CB 1.729 27 residues pruned to eliminate duplicates K: 23 40.243 2.245 0.896 0.873 0.955 0.864 CA 1.538 23 residues pruned to eliminate duplicates L: 22 44.412 2.321 0.944 0.917 0.952 0.857 CA 1.592 22 residues pruned to eliminate duplicates M: 28 73.114 2.215 1.533 0.939 1.000 0.852 CA 1.742 28 residues pruned to eliminate duplicates N: 28 71.033 2.204 1.519 0.964 0.963 0.778 CA 1.746 28 residues pruned to eliminate duplicates O: 31 56.741 2.252 1.040 0.952 1.000 0.833 CB 1.553 31 residues pruned to eliminate duplicates P: 29 69.139 2.168 1.506 0.899 1.000 0.893 CB 1.719 29 residues pruned to eliminate duplicates Q: 28 70.889 2.186 1.529 0.947 1.000 0.815 CA 1.705 28 residues pruned to eliminate duplicates R: 28 65.284 2.183 1.446 0.940 0.963 0.778 CB 1.697 28 residues pruned to eliminate duplicates S: 22 46.289 2.314 0.873 0.930 1.000 1.000 CA 1.630 22 residues pruned to eliminate duplicates T: 28 66.080 2.203 1.403 0.958 0.963 0.852 CA 1.711 28 residues pruned to eliminate duplicates U: 28 66.823 2.191 1.369 0.948 1.000 0.852 CB 1.710 27 residues pruned to eliminate duplicates V: 22 52.109 2.345 1.164 0.905 0.952 0.857 CA 1.674 22 residues pruned to eliminate duplicates W: 32 68.895 2.297 1.235 0.896 1.000 0.710 CB 1.727 29 residues pruned to eliminate duplicates X: 30 58.239 2.275 1.032 0.962 1.000 0.862 CB 1.600 30 residues pruned to eliminate duplicates Y: 28 47.592 2.236 0.784 0.881 0.963 0.815 CA 1.728 28 residues pruned to eliminate duplicates Z: 19 55.648 2.315 1.517 0.958 1.000 0.778 CB 1.544 19 residues pruned to eliminate duplicates Z: 32 53.692 2.197 0.932 0.962 1.000 0.839 CB 1.554 32 residues pruned to eliminate duplicates Z: 29 59.024 2.233 1.165 0.899 1.000 0.643 CB 1.649 29 residues pruned to eliminate duplicates Z: 28 62.570 2.153 1.436 0.917 0.963 0.593 CB 1.683 28 residues pruned to eliminate duplicates Z: 28 71.282 2.196 1.561 0.927 1.000 0.667 CB 1.710 28 residues pruned to eliminate duplicates Z: 30 46.609 2.168 0.883 0.882 0.966 0.724 CB 1.588 30 residues pruned to eliminate duplicates Z: 32 47.933 2.198 0.789 0.935 0.968 0.935 CB 1.577 32 residues pruned to eliminate duplicates Z: 30 51.987 2.224 0.976 0.901 0.966 0.724 CB 1.624 30 residues pruned to eliminate duplicates Z: 29 49.498 2.263 0.813 0.956 1.000 0.964 CB 1.565 29 residues pruned to eliminate duplicates Z: 31 56.287 2.244 1.076 0.935 1.000 0.800 CB 1.537 31 residues pruned to eliminate duplicates Z: 27 58.403 2.306 1.058 0.919 1.000 0.654 CB 1.700 27 residues pruned to eliminate duplicates Z: 23 59.334 2.244 1.552 0.937 0.955 0.500 CB 1.610 23 residues pruned to eliminate duplicates Z: 31 67.557 2.276 1.329 0.971 1.000 0.833 CB 1.582 31 residues pruned to eliminate duplicates Z: 33 53.843 2.223 0.932 0.873 0.969 0.750 CB 1.666 33 residues pruned to eliminate duplicates Z: 30 63.571 2.287 1.233 0.966 1.000 0.621 CB 1.577 30 residues pruned to eliminate duplicates Z: 23 49.486 2.218 1.332 0.877 0.955 0.727 CB 1.552 23 residues pruned to eliminate duplicates Z: 30 54.530 2.261 1.078 0.886 0.966 0.724 CB 1.609 30 residues pruned to eliminate duplicates Z: 21 60.975 2.379 1.327 0.953 1.000 0.800 CB 1.696 21 residues pruned to eliminate duplicates Z: 32 49.992 2.189 0.876 0.957 0.968 0.968 CB 1.551 32 residues pruned to eliminate duplicates Z: 31 57.570 2.202 1.244 0.899 1.000 0.600 CB 1.521 31 residues pruned to eliminate duplicates Z: 28 58.223 2.265 1.141 0.910 0.963 0.741 CB 1.702 28 residues pruned to eliminate duplicates Z: 30 56.186 2.262 0.972 0.966 1.000 0.862 CB 1.594 30 residues pruned to eliminate duplicates Z: 28 61.627 2.277 1.262 0.932 0.963 0.667 CB 1.670 28 residues pruned to eliminate duplicates Z: 29 54.565 2.249 1.065 0.904 1.000 0.786 CB 1.582 29 residues pruned to eliminate duplicates Z: 19 42.497 2.223 1.099 0.956 1.000 0.833 CB 1.474 19 residues pruned to eliminate duplicates Z: 22 52.976 2.229 1.295 0.942 0.952 0.524 CA 1.646 22 residues pruned to eliminate duplicates Z: 27 64.325 2.240 1.246 0.938 1.000 0.808 CA 1.744 27 residues pruned to eliminate duplicates Z: 28 55.841 2.264 1.080 0.899 0.963 0.704 CB 1.694 28 residues pruned to eliminate duplicates Z: 31 69.951 2.271 1.476 0.966 1.000 0.633 CB 1.549 31 residues pruned to eliminate duplicates Z: 27 65.956 2.251 1.472 0.940 0.923 0.731 CA 1.749 27 residues pruned to eliminate duplicates Z: 28 72.208 2.223 1.512 0.932 1.000 0.741 CA 1.738 28 residues pruned to eliminate duplicates Z: 31 72.683 2.264 1.578 0.975 1.000 0.500 CB 1.541 31 residues pruned to eliminate duplicates Z: 31 50.560 2.214 0.888 0.952 1.000 0.867 CB 1.520 31 residues pruned to eliminate duplicates Z: 31 69.983 2.262 1.464 0.972 1.000 0.600 CB 1.558 31 residues pruned to eliminate duplicates Z: 28 74.352 2.193 1.667 0.921 1.000 0.704 CB 1.722 28 residues pruned to eliminate duplicates Z: 31 54.255 2.220 0.980 0.964 1.000 0.700 CB 1.540 31 residues pruned to eliminate duplicates Z: 29 50.920 2.236 0.960 0.920 0.964 0.643 CB 1.603 29 residues pruned to eliminate duplicates Z: 28 77.052 2.219 1.712 0.924 1.000 0.852 CB 1.730 28 residues pruned to eliminate duplicates Z: 31 65.309 2.257 1.374 0.960 1.000 0.667 CB 1.525 31 residues pruned to eliminate duplicates Z: 30 56.492 2.244 1.141 0.913 0.931 0.621 CB 1.660 30 residues pruned to eliminate duplicates Z: 31 61.455 2.262 1.133 0.966 1.000 0.967 CB 1.587 31 residues pruned to eliminate duplicates Z: 30 59.125 2.251 1.206 0.896 0.966 0.621 CB 1.641 30 residues pruned to eliminate duplicates Z: 32 64.751 2.209 1.370 0.963 1.000 0.645 CB 1.518 32 residues pruned to eliminate duplicates Z: 23 51.033 2.088 1.407 0.896 1.000 0.773 CB 1.551 23 residues pruned to eliminate duplicates Z: 30 49.624 2.213 0.880 0.916 0.966 0.690 CB 1.620 30 residues pruned to eliminate duplicates Z: 21 48.820 2.337 1.106 0.939 0.900 0.750 CB 1.713 21 residues pruned to eliminate duplicates Z: 31 69.904 2.272 1.468 0.970 1.000 0.667 CB 1.548 31 residues pruned to eliminate duplicates Z: 31 71.850 2.261 1.544 0.959 1.000 0.500 CB 1.563 31 residues pruned to eliminate duplicates Z: 29 64.338 2.261 1.406 0.966 0.964 0.714 CB 1.581 29 residues pruned to eliminate duplicates Z: 29 59.455 2.244 1.163 0.900 1.000 0.607 CB 1.653 29 residues pruned to eliminate duplicates Z: 22 64.786 2.291 1.623 0.950 0.952 0.381 CB 1.703 22 residues pruned to eliminate duplicates Z: 31 66.677 2.255 1.496 0.965 0.967 0.400 CB 1.528 31 residues pruned to eliminate duplicates Z: 31 46.807 2.178 1.015 0.886 0.933 0.767 CB 1.505 31 residues pruned to eliminate duplicates Z: 28 70.685 2.185 1.497 0.945 1.000 0.704 CB 1.726 28 residues pruned to eliminate duplicates Z: 7 12.534 1.762 1.057 0.794 0.833 0.500 N 1.310 6 residues pruned to eliminate duplicates Z: 29 57.659 2.250 1.167 0.909 0.964 0.500 CB 1.645 29 residues pruned to eliminate duplicates Z: 32 43.457 2.210 0.889 0.836 0.871 0.677 CB 1.607 32 residues pruned to eliminate duplicates Z: 28 65.960 2.178 1.605 0.904 0.963 0.519 CB 1.655 28 residues pruned to eliminate duplicates Z: 22 39.125 2.243 0.776 0.920 0.952 0.762 CB 1.585 22 residues pruned to eliminate duplicates Z: 13 28.123 2.115 0.730 0.901 1.000 0.750 CB 1.583 13 residues pruned to eliminate duplicates Z: 7 10.615 1.644 0.539 0.840 1.000 0.833 CB 1.279 7 residues pruned to eliminate duplicates Z: 29 65.886 2.250 1.329 0.913 1.000 0.571 CB 1.682 29 residues pruned to eliminate duplicates Z: 32 62.076 2.278 1.237 0.865 0.935 0.613 CB 1.714 32 residues pruned to eliminate duplicates Z: 25 48.943 2.213 1.270 0.812 0.917 0.667 CB 1.654 25 residues pruned to eliminate duplicates Z: 31 53.565 2.232 0.946 0.898 0.933 0.767 CA 1.726 31 residues pruned to eliminate duplicates Z: 31 72.115 2.252 1.547 0.969 1.000 0.500 CB 1.561 31 residues pruned to eliminate duplicates Z: 30 67.458 2.289 1.438 0.967 1.000 0.828 CB 1.530 30 residues pruned to eliminate duplicates Z: 120 110.650 2.271 1.223 0.789 0.950 0.639 CB 1.642 111 residues pruned to eliminate duplicates Z: 57 88.768 2.325 1.326 0.807 0.982 0.768 CB 1.709 57 residues pruned to eliminate duplicates Z: 31 48.342 2.274 1.116 0.711 1.000 0.633 CB 1.514 31 residues pruned to eliminate duplicates Z: 28 61.198 2.194 1.443 0.915 0.963 0.667 CB 1.613 28 residues pruned to eliminate duplicates Z: 28 49.063 2.247 0.870 0.916 0.963 0.667 CB 1.648 28 residues pruned to eliminate duplicates Z: 28 73.209 2.211 1.495 0.963 1.000 0.741 CB 1.746 28 residues pruned to eliminate duplicates Z: 31 76.065 2.280 1.639 0.965 1.000 0.600 CB 1.575 31 residues pruned to eliminate duplicates Z: 23 39.131 2.153 0.852 0.905 1.000 0.727 CA 1.490 23 residues pruned to eliminate duplicates Z: 6 11.035 1.856 0.748 0.777 0.800 0.600 CB 1.489 6 residues pruned to eliminate duplicates Z: 28 63.613 2.179 1.371 0.949 0.963 0.667 CB 1.699 28 residues pruned to eliminate duplicates Z: 22 57.825 2.255 1.529 0.918 0.952 0.571 CB 1.639 22 residues pruned to eliminate duplicates Z: 57 82.512 2.293 1.303 0.784 0.964 0.768 CB 1.686 57 residues pruned to eliminate duplicates Z: 32 60.885 2.285 1.076 0.886 1.000 0.516 CB 1.663 32 residues pruned to eliminate duplicates Z: 10 17.348 1.809 0.975 0.859 0.889 0.556 CA 1.339 10 residues pruned to eliminate duplicates Z: 31 75.587 2.275 1.617 0.966 1.000 0.500 CB 1.581 31 residues pruned to eliminate duplicates Z: 31 51.420 2.239 0.836 0.945 1.000 0.933 CB 1.580 31 residues pruned to eliminate duplicates Z: 21 48.933 2.311 1.155 0.923 0.950 0.900 CA 1.626 21 residues pruned to eliminate duplicates Z: 23 56.001 2.264 1.482 0.937 0.955 0.545 CB 1.549 23 residues pruned to eliminate duplicates Z: 18 40.232 2.210 1.166 0.824 0.941 0.824 CB 1.636 18 residues pruned to eliminate duplicates Z: 60 72.318 2.273 1.107 0.764 0.966 0.593 CB 1.610 60 residues pruned to eliminate duplicates Z: 47 74.011 2.290 1.417 0.774 0.978 0.500 CB 1.582 47 residues pruned to eliminate duplicates Z: 6 4.694 1.647 0.322 0.491 0.800 0.800 CA 1.216 Z: 22 51.909 2.345 1.125 0.933 0.952 0.857 CA 1.666 22 residues pruned to eliminate duplicates Z: 121 105.920 2.258 1.074 0.782 0.967 0.783 CB 1.666 32 residues pruned to eliminate duplicates Z: 30 50.146 2.307 1.083 0.724 0.966 0.655 CB 1.640 24 residues pruned to eliminate duplicates Z: 18 30.557 1.955 0.968 0.881 0.882 0.471 CB 1.581 18 residues pruned to eliminate duplicates Z: 116 102.646 2.244 1.114 0.789 0.957 0.757 CB 1.636 116 residues pruned to eliminate duplicates Z: 6 16.323 1.900 0.802 0.857 1.000 0.800 CA 1.571 6 residues pruned to eliminate duplicates Z: 38 48.012 2.255 1.266 0.731 0.892 0.703 CB 1.407 29 residues pruned to eliminate duplicates Z: 31 49.229 2.235 0.763 0.954 1.000 1.000 CA 1.569 31 residues pruned to eliminate duplicates Z: 121 121.549 2.286 1.333 0.840 0.958 0.667 CB 1.620 121 residues pruned to eliminate duplicates Z: 32 51.761 2.177 1.018 0.907 1.000 0.806 CB 1.503 32 residues pruned to eliminate duplicates Z: 10 18.554 2.338 0.725 0.477 1.000 0.667 CB 1.570 10 residues pruned to eliminate duplicates Z: 57 61.739 2.229 1.094 0.745 0.929 0.625 CB 1.529 57 residues pruned to eliminate duplicates Z: 6 2.182 1.456 0.437 0.297 0.600 0.400 CB 0.976 Z: 23 54.479 2.214 1.514 0.918 0.909 0.455 CB 1.619 23 residues pruned to eliminate duplicates Z: 56 88.600 2.329 1.300 0.827 0.982 0.836 CB 1.711 56 residues pruned to eliminate duplicates Z: 119 109.079 2.257 1.119 0.799 0.949 0.746 CB 1.704 119 residues pruned to eliminate duplicates Z: 6 3.719 1.580 0.616 0.456 0.600 0.400 CB 1.135 119 residues left after pruning, divided into chains as follows: A: 119 CC for partial structure against native data = 48.68 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.607, Connect. = 0.771 for dens.mod. cycle 1 = 0.300, Contrast = 0.703, Connect. = 0.801 for dens.mod. cycle 2 = 0.300, Contrast = 0.829, Connect. = 0.820 for dens.mod. cycle 3 = 0.300, Contrast = 0.844, Connect. = 0.821 for dens.mod. cycle 4 = 0.300, Contrast = 0.858, 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. = 0.825 for dens.mod. cycle 7 = 0.300, Contrast = 0.864, Connect. = 0.826 for dens.mod. cycle 8 = 0.300, Contrast = 0.864, 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) 730 peaks > 0.5 sigma used to seed fragment search Space for about 210 unique residues taking solvent into account 156 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 31 60.380 2.271 1.052 0.957 1.000 0.567 CB 1.624 B: 28 64.954 2.222 1.493 0.905 0.926 0.704 CA 1.736 C: 23 44.232 2.295 0.921 0.875 0.955 0.864 CA 1.629 D: 24 39.941 2.202 0.896 0.897 0.957 0.870 CA 1.493 24 residues pruned to eliminate duplicates E: 29 52.574 2.309 0.781 0.898 0.964 0.821 CB 1.791 F: 28 64.954 2.230 1.329 0.960 1.000 0.926 CA 1.648 28 residues pruned to eliminate duplicates G: 23 56.554 2.298 1.394 0.907 0.955 0.682 CB 1.631 23 residues pruned to eliminate duplicates H: 29 66.679 2.189 1.437 0.925 1.000 0.857 CA 1.657 29 residues pruned to eliminate duplicates I: 23 55.224 2.248 1.453 0.885 0.955 0.727 CA 1.615 23 residues pruned to eliminate duplicates J: 31 62.551 2.250 1.223 0.961 1.000 0.733 CB 1.563 30 residues pruned to eliminate duplicates K: 28 64.192 2.216 1.327 0.940 0.963 0.815 CB 1.727 28 residues pruned to eliminate duplicates L: 27 67.825 2.291 1.331 0.943 1.000 0.885 CA 1.726 27 residues pruned to eliminate duplicates M: 22 44.303 2.364 0.867 0.894 0.905 0.810 CA 1.737 22 residues pruned to eliminate duplicates N: 31 54.162 2.255 0.884 0.944 1.000 0.767 CB 1.612 31 residues pruned to eliminate duplicates O: 30 60.198 2.261 1.166 0.891 0.966 0.586 CB 1.700 30 residues pruned to eliminate duplicates P: 32 62.661 2.252 1.166 0.959 1.000 0.677 CB 1.581 32 residues pruned to eliminate duplicates Q: 24 63.718 2.230 1.567 0.951 0.957 0.609 CB 1.673 24 residues pruned to eliminate duplicates R: 28 60.564 2.222 1.162 0.918 1.000 0.815 CA 1.711 28 residues pruned to eliminate duplicates S: 32 62.290 2.263 1.063 0.959 1.000 0.903 CA 1.642 32 residues pruned to eliminate duplicates T: 28 70.359 2.236 1.404 0.949 1.000 0.852 CA 1.739 28 residues pruned to eliminate duplicates U: 22 59.126 2.353 1.392 0.945 0.952 0.429 CB 1.665 23 residues pruned to eliminate duplicates V: 28 61.356 2.330 1.160 0.909 1.000 0.593 CB 1.666 28 residues pruned to eliminate duplicates W: 27 61.258 2.351 1.124 0.923 1.000 0.769 CB 1.691 27 residues pruned to eliminate duplicates X: 30 52.650 2.304 0.759 0.964 1.000 0.862 CB 1.648 30 residues pruned to eliminate duplicates Y: 30 58.713 2.305 1.011 0.968 1.000 0.793 CB 1.602 30 residues pruned to eliminate duplicates Z: 30 53.830 2.302 0.918 0.917 0.931 0.724 CB 1.716 30 residues pruned to eliminate duplicates Z: 28 65.172 2.233 1.385 0.939 0.963 0.741 CA 1.699 28 residues pruned to eliminate duplicates Z: 26 46.359 2.283 0.947 0.908 0.920 0.640 CB 1.611 26 residues pruned to eliminate duplicates Z: 28 50.716 2.241 1.007 0.927 0.926 0.556 CA 1.642 28 residues pruned to eliminate duplicates Z: 22 47.606 2.391 1.092 0.916 0.905 0.810 CA 1.621 22 residues pruned to eliminate duplicates Z: 22 62.148 2.326 1.604 0.931 0.905 0.524 CA 1.729 22 residues pruned to eliminate duplicates Z: 32 63.138 2.210 1.200 0.962 1.000 0.613 CB 1.595 32 residues pruned to eliminate duplicates Z: 31 53.862 2.272 0.839 0.970 1.000 0.800 CB 1.601 31 residues pruned to eliminate duplicates Z: 27 63.912 2.274 1.412 0.946 0.923 0.692 CA 1.712 27 residues pruned to eliminate duplicates Z: 17 34.881 2.298 0.667 0.950 1.000 1.000 CA 1.569 17 residues pruned to eliminate duplicates Z: 22 61.187 2.265 1.464 0.912 1.000 0.714 CB 1.695 22 residues pruned to eliminate duplicates Z: 30 58.743 2.265 1.040 0.922 0.966 0.759 CB 1.720 30 residues pruned to eliminate duplicates Z: 31 53.601 2.225 0.922 0.960 1.000 0.833 CB 1.567 31 residues pruned to eliminate duplicates Z: 32 45.758 2.188 0.696 0.952 1.000 0.871 CA 1.526 32 residues pruned to eliminate duplicates Z: 23 50.672 2.254 1.255 0.901 0.955 0.864 CA 1.589 23 residues pruned to eliminate duplicates Z: 32 44.854 2.177 0.659 0.951 1.000 0.935 CA 1.537 32 residues pruned to eliminate duplicates Z: 27 73.159 2.288 1.468 0.951 1.000 0.769 CA 1.751 28 residues pruned to eliminate duplicates Z: 28 59.188 2.231 1.178 0.903 1.000 0.852 CA 1.670 28 residues pruned to eliminate duplicates Z: 23 55.610 2.231 1.309 0.927 1.000 0.773 CA 1.613 23 residues pruned to eliminate duplicates Z: 30 52.352 2.305 0.794 0.914 0.966 0.655 CB 1.722 29 residues pruned to eliminate duplicates Z: 30 58.088 2.306 0.996 0.927 0.931 0.828 CA 1.765 30 residues pruned to eliminate duplicates Z: 30 58.922 2.230 1.217 0.874 0.966 0.483 CB 1.669 30 residues pruned to eliminate duplicates Z: 28 64.781 2.230 1.274 0.918 1.000 0.778 CA 1.734 28 residues pruned to eliminate duplicates Z: 28 68.470 2.214 1.360 0.948 1.000 0.852 CA 1.741 28 residues pruned to eliminate duplicates Z: 10 20.309 2.155 0.560 0.846 1.000 0.889 CB 1.496 10 residues pruned to eliminate duplicates Z: 31 49.442 2.244 0.715 0.961 1.000 0.933 CA 1.606 31 residues pruned to eliminate duplicates Z: 23 45.649 2.243 1.056 0.907 0.864 0.773 CB 1.737 23 residues pruned to eliminate duplicates Z: 23 56.062 2.317 1.574 0.908 0.864 0.591 CA 1.648 23 residues pruned to eliminate duplicates Z: 28 65.388 2.231 1.322 0.946 1.000 0.926 CA 1.680 28 residues pruned to eliminate duplicates Z: 31 50.635 2.226 0.795 0.950 1.000 0.867 CB 1.596 32 residues pruned to eliminate duplicates Z: 29 56.070 2.302 1.049 0.908 0.964 0.679 CB 1.655 29 residues pruned to eliminate duplicates Z: 28 65.999 2.230 1.283 0.941 1.000 0.815 CA 1.732 28 residues pruned to eliminate duplicates Z: 27 64.133 2.284 1.211 0.946 1.000 0.962 CA 1.723 27 residues pruned to eliminate duplicates Z: 31 62.937 2.285 1.163 0.906 0.967 0.667 CB 1.711 31 residues pruned to eliminate duplicates Z: 31 63.820 2.281 1.175 0.892 0.967 0.700 CB 1.745 30 residues pruned to eliminate duplicates Z: 19 48.710 2.270 1.368 0.941 0.889 0.722 CA 1.667 19 residues pruned to eliminate duplicates Z: 28 65.253 2.233 1.291 0.946 1.000 0.815 CA 1.698 28 residues pruned to eliminate duplicates Z: 28 65.075 2.224 1.313 0.944 1.000 0.926 CA 1.686 28 residues pruned to eliminate duplicates Z: 22 58.702 2.364 1.434 0.884 0.905 0.571 CA 1.778 22 residues pruned to eliminate duplicates Z: 23 45.637 2.274 0.971 0.917 0.955 0.682 CA 1.605 23 residues pruned to eliminate duplicates Z: 21 51.685 2.333 1.101 0.946 0.950 0.700 CB 1.717 21 residues pruned to eliminate duplicates Z: 31 69.852 2.294 1.318 0.967 1.000 0.733 CB 1.635 31 residues pruned to eliminate duplicates Z: 20 55.951 2.322 1.405 0.940 0.947 0.474 CB 1.685 20 residues pruned to eliminate duplicates Z: 31 68.457 2.276 1.329 0.966 1.000 0.667 CB 1.608 31 residues pruned to eliminate duplicates Z: 30 65.904 2.280 1.280 0.966 1.000 0.655 CB 1.606 30 residues pruned to eliminate duplicates Z: 27 66.308 2.263 1.288 0.940 1.000 0.846 CA 1.745 27 residues pruned to eliminate duplicates Z: 22 49.860 2.358 0.969 0.934 1.000 0.810 CA 1.634 22 residues pruned to eliminate duplicates Z: 31 70.851 2.275 1.431 0.964 1.000 0.667 CB 1.597 31 residues pruned to eliminate duplicates Z: 29 55.126 2.314 0.745 0.933 1.000 0.821 CB 1.801 29 residues pruned to eliminate duplicates Z: 23 63.097 2.334 1.402 0.947 0.955 0.636 CB 1.737 23 residues pruned to eliminate duplicates Z: 33 44.114 2.169 0.767 0.889 0.969 0.750 CB 1.511 33 residues pruned to eliminate duplicates Z: 29 67.165 2.191 1.380 0.936 1.000 0.821 CA 1.696 28 residues pruned to eliminate duplicates Z: 28 75.499 2.227 1.519 0.962 1.000 0.778 CA 1.771 28 residues pruned to eliminate duplicates Z: 23 46.790 2.291 1.240 0.904 0.864 0.818 CA 1.603 23 residues pruned to eliminate duplicates Z: 32 56.941 2.184 1.119 0.962 0.968 0.484 CB 1.562 32 residues pruned to eliminate duplicates Z: 10 21.230 2.227 0.591 0.849 0.889 0.889 CA 1.667 10 residues pruned to eliminate duplicates Z: 27 49.883 2.345 0.705 0.925 1.000 0.885 CB 1.717 27 residues pruned to eliminate duplicates Z: 22 53.556 2.345 1.147 0.902 1.000 0.429 CB 1.656 22 residues pruned to eliminate duplicates Z: 29 47.303 2.285 0.731 0.910 0.964 0.857 CB 1.662 29 residues pruned to eliminate duplicates Z: 23 40.465 2.191 1.164 0.878 0.864 0.636 CA 1.529 23 residues pruned to eliminate duplicates Z: 28 55.879 2.325 0.954 0.913 0.963 0.667 CB 1.740 28 residues pruned to eliminate duplicates Z: 27 54.441 2.334 0.998 0.879 0.962 0.731 CB 1.726 27 residues pruned to eliminate duplicates Z: 7 13.291 1.903 0.776 0.644 1.000 0.333 CB 1.403 Z: 28 70.372 2.228 1.417 0.944 1.000 0.667 CA 1.741 28 residues pruned to eliminate duplicates Z: 30 66.098 2.305 1.342 0.971 0.966 0.690 CB 1.601 30 residues pruned to eliminate duplicates Z: 31 53.698 2.263 0.860 0.949 1.000 0.800 CA 1.607 31 residues pruned to eliminate duplicates Z: 123 125.040 2.321 1.213 0.824 0.975 0.656 CB 1.706 119 residues pruned to eliminate duplicates Z: 32 63.154 2.235 1.204 0.961 1.000 0.645 CB 1.577 32 residues pruned to eliminate duplicates Z: 31 49.153 2.234 0.851 0.875 0.967 0.700 CB 1.633 31 residues pruned to eliminate duplicates Z: 28 72.580 2.234 1.539 0.946 1.000 0.741 CA 1.703 28 residues pruned to eliminate duplicates Z: 28 60.636 2.318 1.144 0.923 0.963 0.704 CB 1.713 28 residues pruned to eliminate duplicates Z: 30 58.855 2.247 1.099 0.895 1.000 0.621 CB 1.661 30 residues pruned to eliminate duplicates Z: 28 62.274 2.216 1.252 0.940 0.963 0.593 CA 1.732 28 residues pruned to eliminate duplicates Z: 16 22.074 1.984 0.577 0.882 1.000 0.733 CB 1.319 16 residues pruned to eliminate duplicates Z: 119 124.611 2.332 1.207 0.808 0.975 0.627 CB 1.747 119 residues pruned to eliminate duplicates Z: 31 63.198 2.234 1.327 0.961 1.000 0.633 CB 1.519 31 residues pruned to eliminate duplicates Z: 23 51.016 2.256 1.382 0.887 0.955 0.409 CB 1.528 23 residues pruned to eliminate duplicates Z: 28 63.850 2.333 1.276 0.926 0.926 0.741 CB 1.753 28 residues pruned to eliminate duplicates Z: 27 71.744 2.317 1.428 0.958 1.000 0.346 CB 1.716 27 residues pruned to eliminate duplicates Z: 53 93.598 2.411 1.259 0.830 1.000 0.846 CA 1.792 53 residues pruned to eliminate duplicates Z: 29 58.640 2.278 1.074 0.926 0.964 0.786 CB 1.705 29 residues pruned to eliminate duplicates Z: 30 52.422 2.310 0.720 0.919 0.966 0.793 CB 1.788 30 residues pruned to eliminate duplicates Z: 30 57.558 2.264 1.024 0.933 0.966 0.759 CB 1.685 30 residues pruned to eliminate duplicates Z: 31 77.289 2.282 1.638 0.962 1.000 0.367 CB 1.604 31 residues pruned to eliminate duplicates Z: 8 2.640 1.477 0.369 0.304 0.714 0.429 CA 0.860 Z: 30 35.507 2.207 0.355 0.891 0.966 0.793 CB 1.642 30 residues pruned to eliminate duplicates Z: 32 41.515 2.194 0.567 0.951 0.968 0.935 CA 1.545 32 residues pruned to eliminate duplicates Z: 122 107.384 2.288 1.010 0.794 0.950 0.760 CB 1.726 84 residues pruned to eliminate duplicates Z: 10 17.043 1.947 0.718 0.814 0.889 0.778 CB 1.455 10 residues pruned to eliminate duplicates Z: 22 50.145 2.353 1.195 0.904 0.952 0.667 CA 1.585 22 residues pruned to eliminate duplicates Z: 21 54.737 2.406 1.009 0.928 1.000 0.900 CB 1.773 21 residues pruned to eliminate duplicates Z: 7 15.070 2.011 1.019 0.849 0.833 0.500 CB 1.348 7 residues pruned to eliminate duplicates Z: 31 47.163 2.242 0.640 0.956 1.000 0.867 CA 1.608 31 residues pruned to eliminate duplicates Z: 66 84.819 2.269 1.153 0.854 0.969 0.708 CB 1.641 66 residues pruned to eliminate duplicates Z: 28 61.058 2.185 1.224 0.901 1.000 0.704 CA 1.726 28 residues pruned to eliminate duplicates Z: 45 49.029 2.126 1.174 0.656 0.886 0.591 CB 1.561 45 residues pruned to eliminate duplicates Z: 27 68.301 2.260 1.442 0.927 1.000 0.654 CA 1.702 27 residues pruned to eliminate duplicates Z: 34 62.674 2.226 1.375 0.798 0.939 0.727 CB 1.693 34 residues pruned to eliminate duplicates Z: 28 68.728 2.199 1.489 0.943 1.000 0.333 CB 1.675 28 residues pruned to eliminate duplicates Z: 49 65.959 2.309 1.112 0.741 0.938 0.646 CB 1.678 49 residues pruned to eliminate duplicates Z: 26 60.330 2.363 1.178 0.795 1.000 0.680 CB 1.811 26 residues pruned to eliminate duplicates Z: 67 78.603 2.257 1.043 0.836 0.955 0.576 CB 1.646 66 residues pruned to eliminate duplicates Z: 67 84.196 2.267 1.109 0.852 0.985 0.636 CB 1.628 67 residues pruned to eliminate duplicates Z: 28 53.405 2.252 1.074 0.871 1.000 0.481 CB 1.606 28 residues pruned to eliminate duplicates Z: 31 47.707 2.205 0.767 0.950 1.000 0.800 CB 1.542 32 residues pruned to eliminate duplicates Z: 24 64.910 2.316 1.407 0.876 1.000 0.957 CA 1.765 24 residues pruned to eliminate duplicates Z: 31 67.444 2.237 1.493 0.964 1.000 0.400 CB 1.509 31 residues pruned to eliminate duplicates Z: 39 56.070 2.124 1.394 0.835 0.947 0.474 CB 1.414 39 residues pruned to eliminate duplicates Z: 56 95.985 2.388 1.322 0.827 0.982 0.745 CB 1.792 56 residues pruned to eliminate duplicates Z: 68 79.693 2.278 1.080 0.831 0.955 0.642 CB 1.616 68 residues pruned to eliminate duplicates Z: 120 104.891 2.317 0.934 0.800 0.950 0.765 CB 1.739 91 residues pruned to eliminate duplicates Z: 28 57.104 2.205 1.399 0.932 0.963 0.407 CB 1.507 28 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 120 112.922 2.321 1.028 0.783 0.983 0.756 CB 1.743 120 residues pruned to eliminate duplicates Z: 67 83.283 2.257 1.300 0.826 0.955 0.591 CB 1.560 67 residues pruned to eliminate duplicates Z: 85 108.972 2.363 1.260 0.826 0.964 0.655 CB 1.741 85 residues pruned to eliminate duplicates Z: 124 120.854 2.312 1.247 0.812 0.943 0.553 CB 1.695 124 residues pruned to eliminate duplicates Z: 84 106.295 2.378 1.259 0.818 0.940 0.675 CB 1.754 84 residues pruned to eliminate duplicates Z: 29 47.161 2.247 1.111 0.833 0.893 0.571 CB 1.578 29 residues pruned to eliminate duplicates Z: 124 122.936 2.314 1.247 0.820 0.967 0.593 CB 1.670 124 residues pruned to eliminate duplicates Z: 121 107.151 2.321 1.004 0.781 0.958 0.750 CB 1.713 121 residues pruned to eliminate duplicates Z: 70 85.195 2.282 1.206 0.812 0.942 0.580 CB 1.649 70 residues pruned to eliminate duplicates Z: 118 119.745 2.349 1.259 0.804 0.932 0.590 CB 1.717 118 residues pruned to eliminate duplicates Z: 85 101.215 2.351 1.145 0.815 0.952 0.714 CB 1.749 85 residues pruned to eliminate duplicates Z: 82 114.234 2.405 1.269 0.836 0.975 0.691 CB 1.784 30 residues pruned to eliminate duplicates Z: 29 57.500 2.342 1.067 0.873 0.929 0.643 CB 1.760 29 residues pruned to eliminate duplicates Z: 57 84.211 2.352 1.242 0.795 0.946 0.732 CB 1.741 57 residues pruned to eliminate duplicates Z: 57 81.941 2.364 1.224 0.798 0.911 0.661 CB 1.762 57 residues pruned to eliminate duplicates Z: 96 99.070 2.311 1.074 0.775 0.958 0.684 CB 1.736 96 residues pruned to eliminate duplicates Z: 54 89.853 2.407 1.209 0.817 0.981 0.792 CB 1.797 54 residues pruned to eliminate duplicates Z: 123 127.585 2.337 1.229 0.831 0.975 0.697 CB 1.708 122 residues pruned to eliminate duplicates Z: 23 47.856 2.250 0.974 0.899 1.000 0.727 CB 1.642 23 residues pruned to eliminate duplicates Z: 124 121.670 2.311 1.243 0.814 0.959 0.659 CB 1.679 124 residues pruned to eliminate duplicates Z: 122 129.700 2.342 1.235 0.828 0.975 0.645 CB 1.739 122 residues pruned to eliminate duplicates Z: 124 118.037 2.301 1.258 0.815 0.943 0.585 CB 1.651 124 residues pruned to eliminate duplicates Z: 121 104.585 2.318 0.982 0.773 0.942 0.767 CB 1.733 45 residues pruned to eliminate duplicates Z: 23 45.500 2.320 1.076 0.881 0.909 0.636 CA 1.604 23 residues pruned to eliminate duplicates Z: 122 125.328 2.330 1.249 0.818 0.967 0.579 CB 1.706 122 residues pruned to eliminate duplicates Z: 55 90.018 2.385 1.277 0.808 0.981 0.778 CB 1.758 55 residues pruned to eliminate duplicates Z: 54 89.779 2.409 1.223 0.829 0.981 0.679 CB 1.767 54 residues pruned to eliminate duplicates Z: 56 84.976 2.364 1.276 0.806 0.927 0.691 CB 1.758 56 residues pruned to eliminate duplicates Z: 55 91.749 2.390 1.287 0.822 0.981 0.741 CB 1.761 55 residues pruned to eliminate duplicates Z: 71 99.803 2.358 1.186 0.803 1.000 0.757 CB 1.777 71 residues pruned to eliminate duplicates Z: 59 83.989 2.352 1.259 0.783 0.914 0.690 CB 1.770 59 residues pruned to eliminate duplicates Z: 120 113.473 2.315 1.082 0.789 0.958 0.714 CA 1.748 120 residues pruned to eliminate duplicates Z: 56 89.044 2.383 1.238 0.811 0.964 0.709 CB 1.782 56 residues pruned to eliminate duplicates Z: 119 100.429 2.319 0.900 0.774 0.958 0.763 CB 1.720 119 residues pruned to eliminate duplicates Z: 123 124.883 2.324 1.319 0.818 0.943 0.672 CB 1.689 123 residues pruned to eliminate duplicates Z: 123 121.319 2.328 1.205 0.813 0.959 0.623 CB 1.699 123 residues pruned to eliminate duplicates Z: 55 92.116 2.399 1.323 0.827 0.963 0.685 CB 1.761 55 residues pruned to eliminate duplicates Z: 116 93.801 2.272 0.971 0.745 0.922 0.652 CB 1.702 116 residues pruned to eliminate duplicates Z: 55 93.545 2.374 1.274 0.834 1.000 0.667 CB 1.769 55 residues pruned to eliminate duplicates Z: 125 118.133 2.296 1.216 0.803 0.968 0.605 CB 1.654 125 residues pruned to eliminate duplicates Z: 123 129.645 2.329 1.305 0.827 0.967 0.656 CB 1.703 123 residues pruned to eliminate duplicates Z: 122 124.878 2.337 1.326 0.820 0.942 0.570 CB 1.679 123 residues pruned to eliminate duplicates Z: 28 65.178 2.234 1.334 0.941 0.963 0.778 CA 1.734 28 residues pruned to eliminate duplicates Z: 82 102.649 2.335 1.258 0.794 0.963 0.691 CB 1.736 82 residues pruned to eliminate duplicates Z: 120 111.342 2.322 1.046 0.777 0.958 0.756 CB 1.756 120 residues pruned to eliminate duplicates Z: 119 114.662 2.325 1.070 0.796 0.975 0.754 CB 1.736 119 residues pruned to eliminate duplicates Z: 120 118.285 2.315 1.264 0.787 0.941 0.496 CB 1.707 120 residues pruned to eliminate duplicates Z: 56 90.809 2.371 1.310 0.815 0.964 0.782 CB 1.765 56 residues pruned to eliminate duplicates Z: 59 86.157 2.310 1.417 0.765 0.948 0.638 CB 1.689 59 residues pruned to eliminate duplicates Z: 83 110.985 2.384 1.197 0.831 0.988 0.720 CB 1.780 83 residues pruned to eliminate duplicates Z: 120 105.348 2.312 1.016 0.773 0.933 0.723 CB 1.745 120 residues pruned to eliminate duplicates Z: 121 112.630 2.308 1.114 0.784 0.950 0.675 CB 1.728 121 residues pruned to eliminate duplicates Z: 121 104.952 2.307 0.929 0.777 0.975 0.767 CB 1.729 91 residues pruned to eliminate duplicates Z: 28 66.935 2.238 1.332 0.937 1.000 0.778 CA 1.718 28 residues pruned to eliminate duplicates Z: 119 105.615 2.286 1.305 0.763 0.898 0.551 CB 1.626 119 residues pruned to eliminate duplicates Z: 122 128.235 2.333 1.336 0.828 0.950 0.636 CB 1.695 122 residues pruned to eliminate duplicates Z: 55 99.994 2.377 1.421 0.839 1.000 0.667 CB 1.766 55 residues pruned to eliminate duplicates Z: 55 94.546 2.379 1.461 0.817 0.944 0.685 CB 1.767 55 residues pruned to eliminate duplicates Z: 120 122.955 2.307 1.338 0.810 0.966 0.546 CB 1.651 120 residues pruned to eliminate duplicates Z: 54 98.327 2.410 1.421 0.825 0.981 0.717 CB 1.780 54 residues pruned to eliminate duplicates Z: 82 112.921 2.394 1.337 0.828 0.963 0.605 CB 1.753 82 residues pruned to eliminate duplicates Z: 55 94.799 2.405 1.398 0.831 0.944 0.648 CB 1.779 41 residues pruned to eliminate duplicates Z: 27 75.238 2.296 1.501 0.961 1.000 0.615 CA 1.759 26 residues pruned to eliminate duplicates Z: 28 72.284 2.229 1.514 0.940 1.000 0.815 CA 1.723 28 residues pruned to eliminate duplicates Z: 117 106.349 2.284 1.124 0.756 0.922 0.690 CB 1.756 117 residues pruned to eliminate duplicates Z: 85 104.654 2.372 1.228 0.816 0.929 0.690 CB 1.767 85 residues pruned to eliminate duplicates Z: 115 110.824 2.296 1.175 0.776 0.956 0.658 CB 1.704 115 residues pruned to eliminate duplicates Z: 100 113.303 2.356 1.229 0.805 0.949 0.667 CB 1.751 100 residues pruned to eliminate duplicates Z: 119 113.161 2.319 1.043 0.805 0.975 0.627 CB 1.728 119 residues pruned to eliminate duplicates Z: 118 110.388 2.354 1.006 0.811 0.957 0.795 CB 1.722 118 residues pruned to eliminate duplicates Z: 66 64.941 2.297 0.675 0.794 0.938 0.723 CB 1.725 66 residues pruned to eliminate duplicates Z: 41 45.686 2.185 0.811 0.713 0.950 0.800 CA 1.583 41 residues pruned to eliminate duplicates Z: 123 115.645 2.339 1.060 0.828 0.951 0.836 CB 1.720 124 residues pruned to eliminate duplicates Z: 32 47.641 2.210 0.729 0.964 1.000 0.968 CA 1.529 32 residues pruned to eliminate duplicates Z: 17 39.931 2.235 1.205 0.894 0.938 0.812 CB 1.550 17 residues pruned to eliminate duplicates Z: 69 73.182 2.269 0.840 0.829 0.956 0.809 CB 1.673 68 residues pruned to eliminate duplicates Z: 31 51.846 2.218 0.858 0.970 1.000 0.900 CB 1.563 31 residues pruned to eliminate duplicates Z: 122 111.877 2.339 1.009 0.817 0.950 0.777 CB 1.730 122 residues pruned to eliminate duplicates Z: 42 46.722 2.159 0.748 0.801 0.951 0.780 CB 1.563 42 residues pruned to eliminate duplicates Z: 27 47.925 2.267 0.871 0.963 0.962 0.885 CA 1.575 27 residues pruned to eliminate duplicates Z: 124 113.042 2.323 1.054 0.814 0.951 0.740 CB 1.710 124 residues pruned to eliminate duplicates Z: 68 79.243 2.274 0.956 0.837 0.985 0.776 CB 1.653 68 residues pruned to eliminate duplicates Z: 42 57.703 2.189 1.005 0.814 0.976 0.756 CB 1.602 42 residues pruned to eliminate duplicates Z: 67 78.354 2.273 0.972 0.841 0.970 0.803 CB 1.654 67 residues pruned to eliminate duplicates Z: 125 110.134 2.303 1.065 0.798 0.952 0.718 CB 1.684 125 residues pruned to eliminate duplicates Z: 49 66.962 2.244 1.084 0.820 0.979 0.729 CB 1.599 49 residues pruned to eliminate duplicates Z: 30 64.964 2.295 1.192 0.966 1.000 0.655 CB 1.637 30 residues pruned to eliminate duplicates Z: 34 55.088 2.173 1.083 0.907 0.970 0.636 CB 1.553 34 residues pruned to eliminate duplicates Z: 42 54.785 2.186 1.004 0.829 0.951 0.683 CB 1.544 42 residues pruned to eliminate duplicates Z: 120 110.547 2.317 1.072 0.783 0.950 0.714 CB 1.732 120 residues pruned to eliminate duplicates Z: 32 65.631 2.246 1.375 0.932 0.968 0.548 CB 1.595 32 residues pruned to eliminate duplicates Z: 41 55.352 2.192 1.092 0.825 0.925 0.600 CB 1.558 41 residues pruned to eliminate duplicates Z: 29 61.757 2.284 1.336 0.885 0.929 0.679 CB 1.701 29 residues pruned to eliminate duplicates Z: 124 112.139 2.317 1.086 0.810 0.935 0.707 CB 1.708 124 residues pruned to eliminate duplicates Z: 123 120.033 2.336 1.169 0.821 0.943 0.738 CB 1.722 123 residues pruned to eliminate duplicates Z: 118 115.611 2.345 1.118 0.812 0.932 0.692 CB 1.760 118 residues pruned to eliminate duplicates Z: 42 58.673 2.157 1.285 0.801 0.927 0.488 CB 1.541 42 residues pruned to eliminate duplicates Z: 67 82.966 2.282 1.154 0.845 0.939 0.636 CB 1.644 67 residues pruned to eliminate duplicates Z: 123 123.455 2.329 1.188 0.830 0.975 0.664 CB 1.690 123 residues pruned to eliminate duplicates Z: 44 59.286 2.147 1.312 0.790 0.953 0.465 CB 1.481 44 residues pruned to eliminate duplicates Z: 123 118.744 2.322 1.118 0.819 0.975 0.623 CB 1.699 123 residues pruned to eliminate duplicates Z: 66 82.347 2.269 1.159 0.824 0.985 0.523 CB 1.599 66 residues pruned to eliminate duplicates Z: 122 121.214 2.331 1.151 0.819 0.975 0.736 CB 1.709 122 residues pruned to eliminate duplicates Z: 50 63.077 2.212 1.109 0.789 0.959 0.571 CB 1.562 50 residues pruned to eliminate duplicates Z: 68 81.835 2.269 1.103 0.845 0.955 0.731 CB 1.631 68 residues pruned to eliminate duplicates Z: 69 82.242 2.287 1.070 0.805 0.971 0.618 CB 1.663 69 residues pruned to eliminate duplicates Z: 66 86.272 2.278 1.198 0.836 0.969 0.554 CB 1.651 66 residues pruned to eliminate duplicates Z: 123 119.491 2.322 1.159 0.808 0.967 0.639 CB 1.706 123 residues pruned to eliminate duplicates Z: 29 48.957 2.304 0.826 0.830 0.929 0.750 CA 1.780 29 residues pruned to eliminate duplicates Z: 67 82.975 2.258 1.154 0.829 0.970 0.545 CB 1.629 67 residues pruned to eliminate duplicates Z: 12 30.413 2.296 0.803 0.905 0.909 0.818 CB 1.735 12 residues pruned to eliminate duplicates Z: 87 98.628 2.319 1.018 0.825 0.977 0.779 CB 1.755 87 residues pruned to eliminate duplicates Z: 123 123.724 2.330 1.245 0.809 0.959 0.648 CB 1.706 123 residues pruned to eliminate duplicates Z: 66 86.612 2.250 1.196 0.887 0.969 0.508 CB 1.617 66 residues pruned to eliminate duplicates Z: 84 106.891 2.374 1.126 0.841 0.988 0.759 CB 1.755 84 residues pruned to eliminate duplicates Z: 65 86.389 2.253 1.183 0.873 1.000 0.500 CB 1.600 65 residues pruned to eliminate duplicates Z: 123 123.394 2.320 1.181 0.824 0.984 0.639 CB 1.696 123 residues pruned to eliminate duplicates 123 residues left after pruning, divided into chains as follows: A: 4 B: 119 CC for partial structure against native data = 49.05 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.596, Connect. = 0.771 for dens.mod. cycle 1 = 0.300, Contrast = 0.686, Connect. = 0.799 for dens.mod. cycle 2 = 0.300, Contrast = 0.814, Connect. = 0.820 for dens.mod. cycle 3 = 0.300, Contrast = 0.831, Connect. = 0.821 for dens.mod. cycle 4 = 0.300, Contrast = 0.845, Connect. = 0.822 for dens.mod. cycle 5 = 0.300, Contrast = 0.848, Connect. = 0.823 for dens.mod. cycle 6 = 0.300, Contrast = 0.853, Connect. = 0.823 for dens.mod. cycle 7 = 0.300, Contrast = 0.854, Connect. = 0.824 for dens.mod. cycle 8 = 0.300, Contrast = 0.855, Connect. = 0.825 for dens.mod. cycle 9 = 0.300, Contrast = 0.854, Connect. = 0.825 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 752 peaks > 0.5 sigma used to seed fragment search Space for about 210 unique residues taking solvent into account 155 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 56.545 2.391 1.063 0.923 1.000 0.900 CA 1.801 B: 31 62.446 2.278 1.144 0.960 1.000 0.733 CB 1.598 C: 27 62.997 2.262 1.269 0.941 0.962 0.577 CB 1.738 D: 23 38.614 2.177 0.864 0.883 0.955 0.636 CA 1.536 23 residues pruned to eliminate duplicates E: 23 56.405 2.285 1.255 0.877 0.955 0.864 CB 1.776 21 residues pruned to eliminate duplicates F: 27 68.177 2.288 1.344 0.936 1.000 0.885 CA 1.736 27 residues pruned to eliminate duplicates G: 22 61.373 2.332 1.452 0.916 0.952 0.571 CB 1.736 23 residues pruned to eliminate duplicates H: 31 61.191 2.279 0.959 0.931 1.000 0.767 CB 1.749 I: 27 71.542 2.271 1.463 0.936 1.000 0.885 CA 1.747 27 residues pruned to eliminate duplicates J: 27 57.107 2.375 1.023 0.893 0.962 0.654 CB 1.741 27 residues pruned to eliminate duplicates K: 28 60.719 2.338 1.046 0.927 0.963 0.667 CB 1.777 28 residues pruned to eliminate duplicates L: 23 49.713 2.246 1.007 0.913 0.955 0.727 CB 1.743 22 residues pruned to eliminate duplicates M: 23 40.283 2.251 0.815 0.896 0.955 0.818 CA 1.577 23 residues pruned to eliminate duplicates N: 32 52.794 2.211 0.912 0.937 1.000 0.742 CB 1.562 31 residues pruned to eliminate duplicates O: 32 53.255 2.261 0.855 0.963 1.000 0.935 CB 1.558 32 residues pruned to eliminate duplicates P: 28 60.541 2.212 1.128 0.948 1.000 0.963 CA 1.709 28 residues pruned to eliminate duplicates Q: 27 72.194 2.289 1.471 0.942 1.000 0.808 CB 1.737 27 residues pruned to eliminate duplicates R: 29 49.387 2.273 0.773 0.966 1.000 0.750 CB 1.580 29 residues pruned to eliminate duplicates S: 31 51.453 2.273 0.753 0.954 1.000 0.833 CB 1.621 31 residues pruned to eliminate duplicates T: 30 54.678 2.282 0.929 0.893 0.966 0.724 CB 1.716 29 residues pruned to eliminate duplicates U: 30 61.443 2.326 1.012 0.921 0.966 0.793 CB 1.778 31 residues pruned to eliminate duplicates V: 31 54.665 2.269 0.814 0.929 1.000 0.867 CB 1.697 31 residues pruned to eliminate duplicates W: 29 60.296 2.306 1.070 0.902 1.000 0.607 CB 1.703 29 residues pruned to eliminate duplicates X: 27 58.289 2.359 1.027 0.914 1.000 0.692 CB 1.691 27 residues pruned to eliminate duplicates Y: 31 44.091 2.259 0.636 0.942 0.967 0.800 CB 1.562 31 residues pruned to eliminate duplicates Z: 28 65.135 2.198 1.334 0.922 1.000 0.778 CA 1.719 28 residues pruned to eliminate duplicates Z: 22 63.003 2.365 1.400 0.930 1.000 0.667 CA 1.694 22 residues pruned to eliminate duplicates Z: 32 66.335 2.269 1.281 0.965 1.000 0.839 CB 1.571 33 residues pruned to eliminate duplicates Z: 33 53.700 2.175 0.912 0.959 1.000 0.781 CB 1.564 33 residues pruned to eliminate duplicates Z: 27 67.235 2.274 1.261 0.950 1.000 0.923 CA 1.769 27 residues pruned to eliminate duplicates Z: 27 57.270 2.371 0.959 0.892 1.000 0.769 CB 1.738 27 residues pruned to eliminate duplicates Z: 32 61.773 2.257 1.103 0.950 1.000 0.742 CB 1.612 32 residues pruned to eliminate duplicates Z: 27 62.277 2.272 1.151 0.942 1.000 0.885 CA 1.733 27 residues pruned to eliminate duplicates Z: 27 60.459 2.261 1.173 0.919 1.000 0.846 CA 1.700 27 residues pruned to eliminate duplicates Z: 22 62.251 2.331 1.300 0.927 1.000 0.667 CA 1.775 22 residues pruned to eliminate duplicates Z: 28 65.948 2.223 1.394 0.915 0.963 0.778 CA 1.750 28 residues pruned to eliminate duplicates Z: 23 42.971 2.254 0.848 0.890 0.955 0.773 CB 1.658 23 residues pruned to eliminate duplicates Z: 27 51.357 2.338 0.781 0.914 0.962 0.808 CB 1.780 27 residues pruned to eliminate duplicates Z: 27 70.082 2.295 1.389 0.916 1.000 0.692 CB 1.770 27 residues pruned to eliminate duplicates Z: 26 55.079 2.401 0.829 0.924 1.000 0.720 CB 1.761 26 residues pruned to eliminate duplicates Z: 32 45.035 2.224 0.701 0.937 0.968 0.871 CB 1.538 32 residues pruned to eliminate duplicates Z: 29 60.189 2.293 1.227 0.960 0.964 0.643 CB 1.582 29 residues pruned to eliminate duplicates Z: 32 51.877 2.251 0.786 0.959 1.000 0.968 CB 1.588 32 residues pruned to eliminate duplicates Z: 30 57.119 2.288 1.104 0.885 0.931 0.793 CB 1.708 30 residues pruned to eliminate duplicates Z: 28 60.011 2.320 1.222 0.919 0.926 0.667 CB 1.706 28 residues pruned to eliminate duplicates Z: 32 40.939 2.226 0.527 0.952 0.968 0.968 CB 1.540 32 residues pruned to eliminate duplicates Z: 31 68.010 2.282 1.315 0.956 1.000 0.700 CB 1.614 31 residues pruned to eliminate duplicates Z: 23 51.888 2.238 1.247 0.926 0.955 0.682 CB 1.617 23 residues pruned to eliminate duplicates Z: 32 47.386 2.222 0.700 0.941 1.000 0.774 CB 1.564 32 residues pruned to eliminate duplicates Z: 23 35.047 2.241 0.565 0.944 1.000 0.909 CA 1.475 23 residues pruned to eliminate duplicates Z: 32 49.296 2.225 0.758 0.947 1.000 0.839 CA 1.564 32 residues pruned to eliminate duplicates Z: 21 63.222 2.384 1.427 0.943 1.000 0.600 CB 1.693 21 residues pruned to eliminate duplicates Z: 23 53.136 2.322 1.218 0.834 0.955 0.818 CB 1.728 23 residues pruned to eliminate duplicates Z: 32 59.381 2.295 1.158 0.844 0.968 0.516 CB 1.655 32 residues pruned to eliminate duplicates Z: 28 61.057 2.208 1.219 0.925 1.000 0.815 CA 1.683 28 residues pruned to eliminate duplicates Z: 32 72.115 2.260 1.495 0.970 1.000 0.581 CB 1.563 32 residues pruned to eliminate duplicates Z: 29 50.921 2.304 0.710 0.917 0.964 0.786 CB 1.787 29 residues pruned to eliminate duplicates Z: 28 52.065 2.184 0.970 0.950 1.000 0.889 CA 1.606 28 residues pruned to eliminate duplicates Z: 30 47.212 2.257 0.672 0.908 0.966 0.759 CB 1.709 30 residues pruned to eliminate duplicates Z: 27 65.935 2.274 1.349 0.943 0.962 0.808 CB 1.745 27 residues pruned to eliminate duplicates Z: 31 62.760 2.290 1.155 0.964 1.000 0.667 CB 1.586 32 residues pruned to eliminate duplicates Z: 32 67.999 2.270 1.329 0.959 1.000 0.710 CB 1.583 31 residues pruned to eliminate duplicates Z: 28 61.209 2.209 1.164 0.934 1.000 0.778 CA 1.718 28 residues pruned to eliminate duplicates Z: 27 66.772 2.290 1.282 0.923 1.000 0.769 CA 1.761 27 residues pruned to eliminate duplicates Z: 27 59.688 2.390 1.004 0.909 1.000 0.846 CB 1.734 27 residues pruned to eliminate duplicates Z: 30 63.686 2.326 1.064 0.921 0.966 0.655 CB 1.795 30 residues pruned to eliminate duplicates Z: 31 75.200 2.304 1.559 0.971 1.000 0.633 CB 1.583 31 residues pruned to eliminate duplicates Z: 22 63.235 2.384 1.513 0.942 0.952 0.714 CA 1.677 22 residues pruned to eliminate duplicates Z: 23 42.623 2.284 0.815 0.925 0.909 0.773 CB 1.692 23 residues pruned to eliminate duplicates Z: 18 50.145 2.118 1.367 0.923 1.000 0.647 CB 1.704 17 residues pruned to eliminate duplicates Z: 33 62.446 2.191 1.323 0.950 0.969 0.656 CB 1.544 33 residues pruned to eliminate duplicates Z: 32 49.845 2.227 0.865 0.896 0.935 0.774 CB 1.651 32 residues pruned to eliminate duplicates Z: 32 62.281 2.227 1.260 0.959 1.000 0.613 CB 1.523 32 residues pruned to eliminate duplicates Z: 28 59.889 2.204 1.198 0.907 1.000 0.815 CA 1.691 28 residues pruned to eliminate duplicates Z: 30 57.023 2.234 1.160 0.902 0.966 0.517 CB 1.621 30 residues pruned to eliminate duplicates Z: 29 63.253 2.328 1.109 0.915 0.964 0.750 CB 1.785 29 residues pruned to eliminate duplicates Z: 6 12.015 1.734 0.717 0.840 1.000 0.800 N 1.347 Z: 26 69.938 2.334 1.294 0.967 1.000 0.760 CB 1.780 26 residues pruned to eliminate duplicates Z: 19 29.490 2.250 0.721 0.851 0.833 0.667 CA 1.595 19 residues pruned to eliminate duplicates Z: 32 64.286 2.237 1.301 0.952 1.000 0.419 CB 1.544 32 residues pruned to eliminate duplicates Z: 28 65.402 2.218 1.296 0.948 1.000 0.889 CA 1.707 28 residues pruned to eliminate duplicates Z: 39 61.193 2.186 1.336 0.841 0.974 0.605 CB 1.489 39 residues pruned to eliminate duplicates Z: 31 65.708 2.301 1.274 0.966 1.000 0.833 CB 1.564 31 residues pruned to eliminate duplicates Z: 31 54.142 2.248 1.003 0.960 1.000 0.833 CB 1.503 31 residues pruned to eliminate duplicates Z: 59 75.146 2.364 0.957 0.774 0.948 0.707 CB 1.766 55 residues pruned to eliminate duplicates Z: 31 43.847 2.231 0.651 0.887 0.933 0.733 CB 1.679 31 residues pruned to eliminate duplicates Z: 28 65.771 2.219 1.319 0.936 1.000 0.593 CB 1.713 28 residues pruned to eliminate duplicates Z: 32 52.659 2.223 0.884 0.962 1.000 0.645 CB 1.544 32 residues pruned to eliminate duplicates Z: 28 60.889 2.319 1.177 0.905 1.000 0.667 CB 1.653 28 residues pruned to eliminate duplicates Z: 32 70.846 2.257 1.500 0.961 1.000 0.613 CB 1.544 32 residues pruned to eliminate duplicates Z: 6 10.939 1.788 1.050 0.705 0.800 0.400 CA 1.384 6 residues pruned to eliminate duplicates Z: 28 51.306 2.318 0.813 0.903 0.963 0.630 CB 1.740 28 residues pruned to eliminate duplicates Z: 123 116.255 2.330 1.109 0.818 0.959 0.656 CB 1.694 122 residues pruned to eliminate duplicates Z: 15 31.949 2.258 0.740 0.915 0.929 0.571 CB 1.654 15 residues pruned to eliminate duplicates Z: 32 61.605 2.232 1.200 0.957 1.000 0.516 CB 1.546 32 residues pruned to eliminate duplicates Z: 23 39.714 2.203 0.684 0.839 1.000 0.773 CB 1.705 23 residues pruned to eliminate duplicates Z: 28 64.035 2.328 1.246 0.919 0.926 0.741 CB 1.794 28 residues pruned to eliminate duplicates Z: 30 40.425 2.249 0.490 0.893 0.966 0.793 CB 1.665 30 residues pruned to eliminate duplicates Z: 27 56.573 2.210 1.005 0.957 1.000 0.692 CB 1.719 27 residues pruned to eliminate duplicates Z: 32 64.817 2.236 1.444 0.937 0.968 0.548 CB 1.532 32 residues pruned to eliminate duplicates Z: 21 55.660 2.443 1.091 0.923 1.000 0.900 CA 1.711 21 residues pruned to eliminate duplicates Z: 119 118.509 2.326 1.215 0.808 0.941 0.644 CB 1.721 119 residues pruned to eliminate duplicates Z: 6 10.869 1.813 0.567 0.779 1.000 0.800 CA 1.338 6 residues pruned to eliminate duplicates Z: 25 47.576 2.309 1.065 0.895 0.917 0.792 CB 1.592 25 residues pruned to eliminate duplicates Z: 28 58.048 2.162 1.202 0.925 1.000 0.741 CA 1.646 28 residues pruned to eliminate duplicates Z: 26 69.204 2.318 1.564 0.951 0.920 0.720 CB 1.744 27 residues pruned to eliminate duplicates Z: 55 81.289 2.361 1.102 0.809 0.963 0.648 CB 1.768 55 residues pruned to eliminate duplicates Z: 32 45.754 2.223 0.656 0.963 1.000 0.871 CB 1.526 32 residues pruned to eliminate duplicates Z: 24 42.607 2.108 1.310 0.842 0.913 0.609 CA 1.488 24 residues pruned to eliminate duplicates Z: 10 13.006 2.422 0.230 0.452 1.000 0.778 CB 1.529 10 residues pruned to eliminate duplicates Z: 55 91.374 2.388 1.224 0.817 0.981 0.815 CA 1.811 56 residues pruned to eliminate duplicates Z: 58 76.034 2.364 1.163 0.761 0.895 0.667 CB 1.745 58 residues pruned to eliminate duplicates Z: 122 120.112 2.341 1.158 0.827 0.950 0.595 CB 1.715 122 residues pruned to eliminate duplicates Z: 22 59.221 2.337 1.354 0.917 0.952 0.810 CA 1.741 22 residues pruned to eliminate duplicates Z: 32 65.516 2.296 1.312 0.823 0.968 0.806 CA 1.732 32 residues pruned to eliminate duplicates Z: 123 125.002 2.332 1.219 0.836 0.967 0.664 CB 1.693 124 residues pruned to eliminate duplicates Z: 54 86.102 2.361 1.287 0.834 0.925 0.717 CB 1.776 54 residues pruned to eliminate duplicates Z: 100 98.700 2.319 1.004 0.766 0.960 0.747 CB 1.757 100 residues pruned to eliminate duplicates Z: 38 49.705 2.176 1.096 0.655 0.946 0.568 CB 1.640 38 residues pruned to eliminate duplicates Z: 32 31.239 2.181 0.162 0.964 1.000 1.000 CA 1.512 31 residues pruned to eliminate duplicates Z: 111 111.958 2.331 1.112 0.812 0.955 0.673 CB 1.731 110 residues pruned to eliminate duplicates Z: 18 26.549 1.981 1.105 0.810 0.824 0.118 CB 1.431 18 residues pruned to eliminate duplicates Z: 32 44.167 2.233 0.625 0.958 0.968 0.935 CA 1.549 32 residues pruned to eliminate duplicates Z: 32 42.388 2.241 0.485 0.969 1.000 1.000 CB 1.557 32 residues pruned to eliminate duplicates Z: 23 48.853 2.172 1.126 0.843 0.955 0.591 CB 1.760 23 residues pruned to eliminate duplicates Z: 15 24.200 1.969 0.920 0.896 1.000 1.000 CB 1.225 15 residues pruned to eliminate duplicates Z: 23 42.328 2.320 0.880 0.881 0.909 0.773 CB 1.648 23 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 32 52.095 2.268 0.770 0.963 1.000 0.871 CB 1.594 32 residues pruned to eliminate duplicates Z: 31 30.170 2.139 0.262 0.927 0.967 0.900 CA 1.479 31 residues pruned to eliminate duplicates Z: 121 108.122 2.315 0.971 0.795 0.958 0.750 CB 1.744 121 residues pruned to eliminate duplicates Z: 39 46.479 2.196 0.739 0.746 0.921 0.789 CA 1.721 39 residues pruned to eliminate duplicates Z: 119 105.511 2.342 0.941 0.796 0.941 0.737 CB 1.752 119 residues pruned to eliminate duplicates Z: 63 63.646 2.301 0.703 0.803 0.919 0.855 CB 1.722 63 residues pruned to eliminate duplicates Z: 122 112.573 2.347 0.969 0.821 0.967 0.785 CB 1.734 122 residues pruned to eliminate duplicates Z: 41 52.791 2.242 0.824 0.823 0.975 0.875 CB 1.583 41 residues pruned to eliminate duplicates Z: 45 42.591 2.163 0.701 0.745 0.909 0.818 CB 1.542 45 residues pruned to eliminate duplicates Z: 123 107.033 2.335 0.964 0.813 0.934 0.738 CB 1.722 123 residues pruned to eliminate duplicates Z: 121 111.650 2.362 0.974 0.823 0.950 0.783 CB 1.739 121 residues pruned to eliminate duplicates Z: 42 52.343 2.201 0.863 0.842 0.951 0.854 CB 1.562 42 residues pruned to eliminate duplicates Z: 31 44.065 2.245 0.571 0.963 1.000 0.933 CA 1.560 31 residues pruned to eliminate duplicates Z: 32 46.791 2.237 0.728 0.930 1.000 1.000 CA 1.520 32 residues pruned to eliminate duplicates Z: 123 114.501 2.337 1.044 0.814 0.959 0.770 CB 1.722 123 residues pruned to eliminate duplicates Z: 67 71.780 2.299 0.792 0.841 0.955 0.788 CB 1.676 67 residues pruned to eliminate duplicates Z: 49 58.003 2.247 0.818 0.826 0.979 0.812 CB 1.578 49 residues pruned to eliminate duplicates Z: 32 60.724 2.271 1.061 0.969 1.000 0.871 CB 1.586 32 residues pruned to eliminate duplicates Z: 43 50.586 2.181 0.924 0.797 0.905 0.690 CB 1.585 43 residues pruned to eliminate duplicates Z: 125 111.410 2.321 1.068 0.808 0.935 0.726 CB 1.703 125 residues pruned to eliminate duplicates Z: 119 105.048 2.333 0.958 0.780 0.958 0.737 CB 1.727 104 residues pruned to eliminate duplicates Z: 27 59.965 2.339 1.065 0.957 1.000 0.808 CA 1.671 27 residues pruned to eliminate duplicates Z: 68 74.608 2.270 0.901 0.841 0.955 0.716 CB 1.648 68 residues pruned to eliminate duplicates Z: 71 69.858 2.269 0.863 0.801 0.929 0.657 CB 1.635 71 residues pruned to eliminate duplicates Z: 32 65.350 2.275 1.275 0.959 1.000 0.613 CB 1.554 32 residues pruned to eliminate duplicates Z: 66 77.485 2.292 1.046 0.837 0.923 0.677 CB 1.662 66 residues pruned to eliminate duplicates Z: 123 117.806 2.338 1.138 0.822 0.943 0.787 CB 1.712 123 residues pruned to eliminate duplicates Z: 68 68.872 2.224 0.975 0.818 0.925 0.627 CB 1.571 68 residues pruned to eliminate duplicates Z: 124 110.325 2.319 1.031 0.812 0.951 0.683 CB 1.692 124 residues pruned to eliminate duplicates Z: 124 117.128 2.322 1.154 0.810 0.943 0.659 CB 1.708 124 residues pruned to eliminate duplicates Z: 65 78.037 2.296 1.031 0.832 0.938 0.672 CB 1.674 65 residues pruned to eliminate duplicates Z: 33 64.341 2.242 1.326 0.938 0.969 0.562 CB 1.565 33 residues pruned to eliminate duplicates Z: 76 83.427 2.216 1.195 0.806 0.960 0.587 CB 1.579 76 residues pruned to eliminate duplicates Z: 70 80.466 2.278 1.041 0.805 0.971 0.522 CB 1.644 70 residues pruned to eliminate duplicates Z: 66 85.620 2.300 1.089 0.845 0.985 0.554 CB 1.669 66 residues pruned to eliminate duplicates Z: 124 120.041 2.331 1.165 0.814 0.959 0.699 CB 1.701 124 residues pruned to eliminate duplicates Z: 71 78.011 2.279 1.036 0.800 0.943 0.643 CB 1.640 71 residues pruned to eliminate duplicates Z: 67 85.689 2.299 1.149 0.856 0.970 0.515 CB 1.624 67 residues pruned to eliminate duplicates Z: 49 69.291 2.245 1.262 0.803 0.979 0.500 CB 1.544 49 residues pruned to eliminate duplicates Z: 124 115.965 2.320 1.073 0.806 0.984 0.585 CB 1.693 124 residues pruned to eliminate duplicates Z: 66 86.633 2.309 1.175 0.837 0.969 0.738 CB 1.652 66 residues pruned to eliminate duplicates Z: 99 99.121 2.315 1.124 0.779 0.949 0.684 CB 1.678 99 residues pruned to eliminate duplicates Z: 123 121.672 2.331 1.204 0.821 0.959 0.648 CB 1.692 123 residues pruned to eliminate duplicates Z: 124 120.574 2.323 1.146 0.819 0.976 0.667 CB 1.695 124 residues pruned to eliminate duplicates Z: 123 118.453 2.336 1.148 0.808 0.951 0.631 CB 1.719 123 residues pruned to eliminate duplicates Z: 27 49.146 2.361 0.819 0.868 0.962 0.846 CA 1.707 27 residues pruned to eliminate duplicates Z: 67 81.451 2.292 1.112 0.825 0.955 0.591 CB 1.638 67 residues pruned to eliminate duplicates Z: 69 80.379 2.285 1.041 0.798 0.971 0.647 CB 1.658 69 residues pruned to eliminate duplicates Z: 66 82.576 2.287 1.165 0.820 0.969 0.646 CB 1.617 66 residues pruned to eliminate duplicates Z: 121 125.467 2.331 1.172 0.845 0.983 0.700 CB 1.711 121 residues pruned to eliminate duplicates Z: 123 120.657 2.337 1.153 0.810 0.967 0.664 CB 1.713 123 residues pruned to eliminate duplicates Z: 66 86.324 2.294 1.168 0.843 0.969 0.554 CB 1.655 67 residues pruned to eliminate duplicates Z: 28 51.196 2.340 0.790 0.881 0.926 0.741 CB 1.839 28 residues pruned to eliminate duplicates Z: 27 57.167 2.379 0.957 0.891 0.962 0.692 CB 1.801 27 residues pruned to eliminate duplicates Z: 124 120.008 2.326 1.195 0.821 0.943 0.618 CB 1.701 124 residues pruned to eliminate duplicates Z: 124 118.842 2.314 1.179 0.823 0.951 0.585 CB 1.689 124 residues pruned to eliminate duplicates Z: 29 60.176 2.330 1.101 0.857 0.929 0.679 CB 1.844 29 residues pruned to eliminate duplicates Z: 27 62.111 2.408 1.062 0.910 0.962 0.692 CB 1.809 27 residues pruned to eliminate duplicates Z: 66 92.117 2.307 1.223 0.860 0.985 0.677 CB 1.663 66 residues pruned to eliminate duplicates Z: 28 58.171 2.328 1.071 0.880 0.963 0.741 CB 1.747 28 residues pruned to eliminate duplicates Z: 67 89.709 2.278 1.289 0.831 0.985 0.652 CB 1.615 67 residues pruned to eliminate duplicates Z: 122 124.656 2.342 1.215 0.823 0.967 0.645 CB 1.708 122 residues pruned to eliminate duplicates Z: 121 127.466 2.358 1.239 0.823 0.967 0.625 CB 1.723 121 residues pruned to eliminate duplicates Z: 121 105.269 2.325 0.941 0.780 0.958 0.750 CB 1.736 74 residues pruned to eliminate duplicates Z: 28 61.227 2.339 1.023 0.899 1.000 0.667 CB 1.780 28 residues pruned to eliminate duplicates Z: 85 102.110 2.373 1.204 0.808 0.929 0.667 CB 1.754 26 residues pruned to eliminate duplicates Z: 28 56.148 2.368 0.939 0.870 0.963 0.704 CB 1.785 28 residues pruned to eliminate duplicates Z: 56 87.172 2.390 1.253 0.803 0.927 0.709 CB 1.807 56 residues pruned to eliminate duplicates Z: 120 109.108 2.286 1.184 0.803 0.924 0.588 CB 1.663 120 residues pruned to eliminate duplicates Z: 122 128.049 2.343 1.247 0.831 0.967 0.620 CB 1.719 123 residues pruned to eliminate duplicates Z: 24 53.456 2.329 1.040 0.892 0.957 0.652 CA 1.761 24 residues pruned to eliminate duplicates Z: 57 87.037 2.381 1.256 0.796 0.929 0.643 CB 1.801 57 residues pruned to eliminate duplicates Z: 120 105.926 2.317 0.950 0.787 0.958 0.714 CB 1.743 120 residues pruned to eliminate duplicates Z: 54 92.007 2.406 1.212 0.815 1.000 0.698 CB 1.806 54 residues pruned to eliminate duplicates Z: 123 119.170 2.330 1.200 0.817 0.943 0.582 CB 1.695 123 residues pruned to eliminate duplicates Z: 120 103.963 2.330 0.926 0.782 0.950 0.748 CB 1.744 120 residues pruned to eliminate duplicates Z: 123 131.122 2.339 1.268 0.825 0.984 0.648 CB 1.718 123 residues pruned to eliminate duplicates Z: 121 107.399 2.330 0.951 0.779 0.950 0.725 CB 1.774 44 residues pruned to eliminate duplicates Z: 22 56.202 2.371 1.288 0.903 0.952 0.667 CA 1.692 22 residues pruned to eliminate duplicates Z: 56 86.355 2.382 1.217 0.807 0.945 0.691 CB 1.784 56 residues pruned to eliminate duplicates Z: 55 90.784 2.384 1.256 0.820 0.963 0.778 CB 1.807 55 residues pruned to eliminate duplicates Z: 54 95.861 2.423 1.286 0.826 0.981 0.679 CB 1.828 54 residues pruned to eliminate duplicates Z: 71 96.902 2.361 1.229 0.785 0.971 0.629 CB 1.763 71 residues pruned to eliminate duplicates Z: 121 113.465 2.303 1.212 0.795 0.950 0.558 CB 1.653 121 residues pruned to eliminate duplicates Z: 119 106.755 2.300 1.068 0.795 0.932 0.686 CB 1.712 119 residues pruned to eliminate duplicates Z: 56 88.028 2.359 1.283 0.798 0.964 0.727 CB 1.762 56 residues pruned to eliminate duplicates Z: 55 90.678 2.381 1.315 0.814 0.963 0.630 CB 1.770 55 residues pruned to eliminate duplicates Z: 53 98.353 2.433 1.322 0.832 1.000 0.769 CB 1.813 53 residues pruned to eliminate duplicates Z: 117 110.610 2.314 1.115 0.776 0.948 0.690 CB 1.733 117 residues pruned to eliminate duplicates Z: 118 106.951 2.269 1.159 0.750 0.966 0.598 CB 1.671 118 residues pruned to eliminate duplicates Z: 121 108.132 2.302 1.073 0.775 0.933 0.742 CB 1.739 121 residues pruned to eliminate duplicates Z: 55 92.886 2.384 1.314 0.809 0.981 0.759 CB 1.783 55 residues pruned to eliminate duplicates Z: 58 87.062 2.343 1.324 0.776 0.947 0.649 CB 1.753 58 residues pruned to eliminate duplicates Z: 54 91.985 2.412 1.255 0.817 0.981 0.698 CB 1.798 54 residues pruned to eliminate duplicates Z: 83 107.079 2.385 1.222 0.823 0.951 0.683 CB 1.773 83 residues pruned to eliminate duplicates Z: 94 99.826 2.299 1.125 0.792 0.957 0.785 CB 1.713 94 residues pruned to eliminate duplicates Z: 94 91.133 2.286 1.001 0.770 0.957 0.645 CB 1.700 94 residues pruned to eliminate duplicates Z: 56 91.705 2.383 1.334 0.812 0.964 0.691 CB 1.758 56 residues pruned to eliminate duplicates Z: 122 93.347 2.286 0.884 0.777 0.917 0.719 CB 1.683 101 residues pruned to eliminate duplicates Z: 26 70.728 2.336 1.396 0.929 1.000 0.720 CA 1.769 26 residues pruned to eliminate duplicates Z: 118 112.365 2.339 1.012 0.811 0.949 0.744 CB 1.775 118 residues pruned to eliminate duplicates Z: 55 95.066 2.382 1.429 0.810 0.963 0.630 CB 1.772 55 residues pruned to eliminate duplicates Z: 84 105.877 2.370 1.169 0.816 0.964 0.614 CB 1.782 61 residues pruned to eliminate duplicates Z: 26 66.854 2.327 1.309 0.952 0.960 0.880 CA 1.785 28 residues pruned to eliminate duplicates Z: 27 70.444 2.263 1.443 0.936 1.000 0.808 CA 1.740 26 residues pruned to eliminate duplicates Z: 26 74.155 2.346 1.517 0.932 1.000 0.840 CA 1.753 27 residues pruned to eliminate duplicates Z: 27 63.017 2.265 1.278 0.925 0.962 0.808 CA 1.748 27 residues pruned to eliminate duplicates Z: 122 121.968 2.333 1.222 0.812 0.959 0.587 CB 1.700 122 residues pruned to eliminate duplicates Z: 28 64.327 2.218 1.285 0.910 1.000 0.630 CB 1.733 28 residues pruned to eliminate duplicates Z: 123 122.220 2.319 1.232 0.820 0.959 0.557 CB 1.689 123 residues pruned to eliminate duplicates Z: 54 100.671 2.405 1.408 0.822 1.000 0.774 CB 1.806 54 residues pruned to eliminate duplicates Z: 54 92.685 2.384 1.437 0.830 0.943 0.679 CB 1.747 54 residues pruned to eliminate duplicates Z: 84 107.689 2.366 1.263 0.811 0.952 0.639 CB 1.769 84 residues pruned to eliminate duplicates Z: 53 92.907 2.391 1.417 0.837 0.962 0.635 CB 1.733 53 residues pruned to eliminate duplicates Z: 56 90.554 2.375 1.317 0.815 0.945 0.655 CB 1.785 56 residues pruned to eliminate duplicates Z: 58 83.763 2.363 1.243 0.785 0.930 0.544 CB 1.751 58 residues pruned to eliminate duplicates Z: 115 119.990 2.327 1.251 0.806 0.956 0.579 CB 1.717 115 residues pruned to eliminate duplicates Z: 83 112.464 2.380 1.309 0.839 0.951 0.585 CB 1.774 83 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 119 CC for partial structure against native data = 48.98 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.603, Connect. = 0.770 for dens.mod. cycle 1 = 0.300, Contrast = 0.692, Connect. = 0.798 for dens.mod. cycle 2 = 0.300, Contrast = 0.819, Connect. = 0.818 for dens.mod. cycle 3 = 0.300, Contrast = 0.833, Connect. = 0.819 for dens.mod. cycle 4 = 0.300, Contrast = 0.845, Connect. = 0.821 for dens.mod. cycle 5 = 0.300, Contrast = 0.848, Connect. = 0.822 for dens.mod. cycle 6 = 0.300, Contrast = 0.853, Connect. = 0.823 for dens.mod. cycle 7 = 0.300, Contrast = 0.852, Connect. = 0.824 for dens.mod. cycle 8 = 0.300, Contrast = 0.854, Connect. = 0.824 for dens.mod. cycle 9 = 0.300, Contrast = 0.851, Connect. = 0.825 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 753 peaks > 0.5 sigma used to seed fragment search Space for about 210 unique residues taking solvent into account 155 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 50.203 2.473 0.780 0.937 1.000 0.900 CA 1.774 B: 22 48.572 2.388 1.092 0.891 0.905 0.762 CA 1.685 22 residues pruned to eliminate duplicates C: 22 62.065 2.389 1.406 0.933 1.000 0.714 CA 1.644 21 residues pruned to eliminate duplicates D: 28 64.177 2.221 1.361 0.952 0.963 0.741 CB 1.686 E: 23 50.305 2.338 1.004 0.913 0.955 0.636 CB 1.698 F: 26 68.540 2.316 1.294 0.943 1.000 0.880 CA 1.787 25 residues pruned to eliminate duplicates G: 28 66.364 2.192 1.365 0.933 1.000 0.741 CB 1.719 28 residues pruned to eliminate duplicates H: 22 63.803 2.380 1.428 0.940 0.952 0.714 CA 1.757 22 residues pruned to eliminate duplicates I: 26 61.946 2.319 1.268 0.940 0.920 0.760 CB 1.778 26 residues pruned to eliminate duplicates J: 30 60.341 2.301 1.094 0.897 0.966 0.793 CB 1.723 K: 30 48.911 2.314 0.666 0.901 0.931 0.690 CA 1.806 30 residues pruned to eliminate duplicates L: 31 53.847 2.272 0.933 0.955 1.000 0.867 CB 1.539 23 residues pruned to eliminate duplicates M: 27 64.559 2.269 1.216 0.942 1.000 0.885 CA 1.747 27 residues pruned to eliminate duplicates N: 27 58.245 2.341 1.023 0.914 1.000 0.769 CB 1.706 27 residues pruned to eliminate duplicates O: 30 43.989 2.218 0.659 0.963 1.000 0.862 CB 1.517 29 residues pruned to eliminate duplicates P: 29 52.844 2.243 0.985 0.883 0.964 0.643 CB 1.682 29 residues pruned to eliminate duplicates Q: 32 67.705 2.257 1.391 0.962 1.000 0.645 CB 1.541 32 residues pruned to eliminate duplicates R: 23 52.559 2.314 1.252 0.921 0.955 0.636 CB 1.586 23 residues pruned to eliminate duplicates S: 32 50.404 2.200 0.868 0.944 1.000 0.710 CB 1.526 32 residues pruned to eliminate duplicates T: 31 50.264 2.258 0.789 0.958 1.000 0.933 CB 1.558 31 residues pruned to eliminate duplicates U: 26 60.394 2.351 1.084 0.955 0.960 0.760 CB 1.766 26 residues pruned to eliminate duplicates V: 31 46.413 2.216 0.821 0.952 0.967 0.833 CB 1.496 31 residues pruned to eliminate duplicates W: 29 61.706 2.335 1.066 0.913 0.964 0.679 CB 1.775 30 residues pruned to eliminate duplicates X: 28 58.928 2.346 1.149 0.914 0.926 0.852 CB 1.719 28 residues pruned to eliminate duplicates Y: 19 52.165 2.387 1.280 0.907 0.944 0.778 CA 1.700 19 residues pruned to eliminate duplicates Z: 27 62.294 2.289 1.219 0.915 0.962 0.808 CA 1.767 27 residues pruned to eliminate duplicates Z: 28 55.251 2.177 1.088 0.929 1.000 0.963 CA 1.637 29 residues pruned to eliminate duplicates Z: 27 49.028 2.357 0.686 0.906 1.000 0.846 CB 1.721 27 residues pruned to eliminate duplicates Z: 28 63.411 2.241 1.318 0.917 0.963 0.852 CA 1.722 28 residues pruned to eliminate duplicates Z: 32 54.508 2.241 0.942 0.956 1.000 0.645 CB 1.546 32 residues pruned to eliminate duplicates Z: 31 50.587 2.265 0.852 0.946 0.967 0.733 CB 1.575 31 residues pruned to eliminate duplicates Z: 21 42.995 2.217 0.976 0.882 1.000 0.650 CB 1.589 21 residues pruned to eliminate duplicates Z: 21 59.123 2.415 1.126 0.922 1.000 1.000 CA 1.812 21 residues pruned to eliminate duplicates Z: 26 64.245 2.377 1.206 0.918 1.000 0.560 CB 1.729 26 residues pruned to eliminate duplicates Z: 30 43.508 2.224 0.617 0.964 1.000 0.862 CA 1.534 30 residues pruned to eliminate duplicates Z: 31 63.158 2.304 1.147 0.961 1.000 0.867 CB 1.595 31 residues pruned to eliminate duplicates Z: 28 49.171 2.207 1.189 0.908 0.889 0.407 CB 1.565 28 residues pruned to eliminate duplicates Z: 27 51.900 2.377 0.713 0.915 1.000 0.846 CB 1.767 27 residues pruned to eliminate duplicates Z: 27 61.640 2.264 1.255 0.921 0.962 0.769 CA 1.732 27 residues pruned to eliminate duplicates Z: 31 46.291 2.264 0.655 0.953 1.000 0.867 CB 1.553 31 residues pruned to eliminate duplicates Z: 22 52.546 2.386 1.079 0.933 0.952 0.714 CA 1.695 22 residues pruned to eliminate duplicates Z: 27 71.502 2.292 1.407 0.922 1.000 0.769 CA 1.788 27 residues pruned to eliminate duplicates Z: 32 59.058 2.219 1.167 0.940 0.968 0.645 CB 1.583 32 residues pruned to eliminate duplicates Z: 32 52.950 2.310 0.799 0.868 0.968 0.774 CB 1.728 32 residues pruned to eliminate duplicates Z: 29 56.415 2.317 1.007 0.903 0.964 0.607 CB 1.695 29 residues pruned to eliminate duplicates Z: 28 61.899 2.306 1.144 0.886 1.000 0.704 CB 1.739 28 residues pruned to eliminate duplicates Z: 23 37.581 2.263 0.739 0.855 0.955 0.727 CA 1.573 23 residues pruned to eliminate duplicates Z: 27 63.224 2.264 1.271 0.937 0.962 0.846 CB 1.746 27 residues pruned to eliminate duplicates Z: 22 65.850 2.381 1.449 0.933 0.952 0.571 CB 1.805 22 residues pruned to eliminate duplicates Z: 22 59.102 2.366 1.235 0.912 0.952 0.714 CB 1.814 22 residues pruned to eliminate duplicates Z: 31 43.658 2.247 0.563 0.959 1.000 0.967 CB 1.557 31 residues pruned to eliminate duplicates Z: 27 63.919 2.258 1.202 0.956 1.000 0.846 CA 1.731 27 residues pruned to eliminate duplicates Z: 14 31.405 2.237 0.787 0.874 0.923 0.692 CB 1.719 14 residues pruned to eliminate duplicates Z: 27 65.072 2.285 1.254 0.960 0.962 0.846 CB 1.765 27 residues pruned to eliminate duplicates Z: 26 61.101 2.317 1.039 0.947 1.000 0.840 CA 1.788 26 residues pruned to eliminate duplicates Z: 22 54.532 2.353 1.303 0.904 0.905 0.619 CA 1.729 22 residues pruned to eliminate duplicates Z: 28 71.103 2.227 1.440 0.943 1.000 0.778 CA 1.745 28 residues pruned to eliminate duplicates Z: 30 58.371 2.315 1.010 0.922 0.931 0.759 CB 1.759 29 residues pruned to eliminate duplicates Z: 32 65.785 2.252 1.299 0.961 1.000 0.774 CB 1.562 32 residues pruned to eliminate duplicates Z: 23 58.144 2.275 1.381 0.911 1.000 0.727 CB 1.623 23 residues pruned to eliminate duplicates Z: 22 53.614 2.395 1.168 0.905 0.905 0.714 CA 1.773 22 residues pruned to eliminate duplicates Z: 22 60.656 2.371 1.318 0.950 0.952 0.762 CB 1.744 22 residues pruned to eliminate duplicates Z: 29 58.912 2.329 1.018 0.893 0.964 0.679 CB 1.764 29 residues pruned to eliminate duplicates Z: 30 44.146 2.278 0.712 0.876 0.897 0.793 CB 1.705 30 residues pruned to eliminate duplicates Z: 24 31.138 2.079 0.878 0.874 0.870 0.783 CB 1.392 24 residues pruned to eliminate duplicates Z: 32 68.395 2.236 1.429 0.954 1.000 0.645 CB 1.556 32 residues pruned to eliminate duplicates Z: 18 49.961 2.365 1.175 0.952 0.941 0.824 CB 1.724 18 residues pruned to eliminate duplicates Z: 29 55.511 2.325 1.111 0.877 0.893 0.786 CB 1.739 29 residues pruned to eliminate duplicates Z: 28 60.703 2.215 1.261 0.922 0.963 0.926 CA 1.703 28 residues pruned to eliminate duplicates Z: 30 55.122 2.276 0.894 0.892 0.966 0.690 CB 1.767 30 residues pruned to eliminate duplicates Z: 28 47.306 2.337 0.702 0.900 0.926 0.815 CB 1.766 28 residues pruned to eliminate duplicates Z: 32 51.404 2.233 0.814 0.947 1.000 0.903 CA 1.575 32 residues pruned to eliminate duplicates Z: 27 71.491 2.281 1.416 0.935 1.000 0.769 CA 1.772 27 residues pruned to eliminate duplicates Z: 19 48.810 2.273 1.152 0.945 1.000 0.222 CB 1.628 19 residues pruned to eliminate duplicates Z: 27 64.064 2.335 1.295 0.945 0.962 0.462 CB 1.688 27 residues pruned to eliminate duplicates Z: 18 44.844 2.353 0.994 0.953 0.941 0.824 CB 1.696 18 residues pruned to eliminate duplicates Z: 30 57.546 2.329 1.005 0.916 0.897 0.690 CB 1.802 30 residues pruned to eliminate duplicates Z: 30 56.660 2.284 1.112 0.917 0.931 0.621 CB 1.653 30 residues pruned to eliminate duplicates Z: 22 55.590 2.389 1.252 0.918 0.905 0.762 CA 1.757 22 residues pruned to eliminate duplicates Z: 27 63.364 2.267 1.240 0.937 0.962 0.769 CB 1.772 27 residues pruned to eliminate duplicates Z: 19 37.535 2.256 0.823 0.953 1.000 1.000 CA 1.480 19 residues pruned to eliminate duplicates Z: 31 42.158 2.235 0.582 0.952 1.000 1.000 CA 1.500 31 residues pruned to eliminate duplicates Z: 31 38.487 2.218 0.426 0.955 1.000 0.933 CB 1.527 31 residues pruned to eliminate duplicates Z: 31 43.369 2.220 0.624 0.881 0.933 0.800 CB 1.704 31 residues pruned to eliminate duplicates Z: 27 61.995 2.281 1.165 0.919 1.000 0.769 CA 1.735 27 residues pruned to eliminate duplicates Z: 31 67.469 2.296 1.335 0.970 1.000 0.867 CB 1.563 31 residues pruned to eliminate duplicates Z: 26 77.296 2.339 1.480 0.962 1.000 0.800 CB 1.822 27 residues pruned to eliminate duplicates Z: 32 62.042 2.242 1.219 0.960 1.000 0.774 CB 1.534 32 residues pruned to eliminate duplicates Z: 18 54.657 2.334 1.437 0.937 0.941 0.529 CB 1.723 18 residues pruned to eliminate duplicates Z: 37 55.980 2.190 1.341 0.818 0.944 0.472 CB 1.462 37 residues pruned to eliminate duplicates Z: 99 106.512 2.311 1.261 0.804 0.969 0.582 CB 1.629 84 residues pruned to eliminate duplicates Z: 30 57.380 2.283 1.058 0.868 0.966 0.724 CB 1.718 30 residues pruned to eliminate duplicates Z: 27 61.948 2.311 1.203 0.917 0.962 0.692 CB 1.751 27 residues pruned to eliminate duplicates Z: 31 72.891 2.293 1.522 0.963 1.000 0.533 CB 1.573 32 residues pruned to eliminate duplicates Z: 30 63.810 2.282 1.171 0.885 0.966 0.655 CB 1.789 30 residues pruned to eliminate duplicates Z: 32 68.208 2.254 1.416 0.961 1.000 0.419 CB 1.540 32 residues pruned to eliminate duplicates Z: 58 83.336 2.333 1.238 0.779 0.965 0.807 CB 1.714 61 residues pruned to eliminate duplicates Z: 27 40.526 2.185 0.925 0.818 0.885 0.538 CB 1.620 27 residues pruned to eliminate duplicates Z: 28 52.818 2.240 1.106 0.886 1.000 0.630 CB 1.554 28 residues pruned to eliminate duplicates Z: 11 16.515 2.062 0.610 0.793 0.900 0.400 CB 1.353 11 residues pruned to eliminate duplicates Z: 58 75.718 2.308 1.047 0.777 0.965 0.754 CA 1.723 58 residues pruned to eliminate duplicates Z: 30 61.343 2.266 1.132 0.904 0.966 0.724 CB 1.739 30 residues pruned to eliminate duplicates Z: 42 62.988 2.198 1.268 0.814 0.976 0.512 CB 1.539 42 residues pruned to eliminate duplicates Z: 7 10.708 1.612 1.005 0.862 0.833 0.333 CB 1.192 7 residues pruned to eliminate duplicates Z: 33 61.196 2.202 1.223 0.842 1.000 0.750 CB 1.647 33 residues pruned to eliminate duplicates Z: 23 44.465 2.270 0.945 0.903 0.955 0.864 CA 1.604 23 residues pruned to eliminate duplicates Z: 122 127.340 2.334 1.239 0.828 0.983 0.595 CB 1.696 122 residues pruned to eliminate duplicates Z: 82 103.703 2.387 1.107 0.824 0.963 0.728 CB 1.797 82 residues pruned to eliminate duplicates Z: 28 68.486 2.225 1.470 0.935 0.963 0.815 CB 1.736 27 residues pruned to eliminate duplicates Z: 30 51.813 2.290 0.863 0.921 0.966 0.586 CB 1.643 30 residues pruned to eliminate duplicates Z: 94 99.070 2.290 1.216 0.804 0.968 0.581 CB 1.604 94 residues pruned to eliminate duplicates Z: 26 67.666 2.352 1.353 0.945 1.000 0.640 CB 1.693 26 residues pruned to eliminate duplicates Z: 31 48.916 2.244 0.831 0.946 1.000 0.833 CB 1.503 31 residues pruned to eliminate duplicates Z: 54 84.719 2.346 1.189 0.830 0.962 0.792 CB 1.771 54 residues pruned to eliminate duplicates Z: 51 62.569 2.304 1.152 0.693 0.900 0.480 CB 1.662 51 residues pruned to eliminate duplicates Z: 31 69.507 2.267 1.499 0.958 1.000 0.733 CB 1.536 30 residues pruned to eliminate duplicates Z: 24 45.178 2.130 1.280 0.810 0.957 0.609 CA 1.548 24 residues pruned to eliminate duplicates Z: 43 63.333 2.150 1.393 0.827 0.976 0.452 CB 1.466 43 residues pruned to eliminate duplicates Z: 122 117.649 2.331 1.070 0.831 0.975 0.661 CB 1.708 122 residues pruned to eliminate duplicates Z: 124 110.221 2.301 1.109 0.810 0.935 0.675 CB 1.672 124 residues pruned to eliminate duplicates Z: 74 76.167 2.303 0.990 0.714 0.945 0.712 CB 1.695 74 residues pruned to eliminate duplicates Z: 23 62.955 2.237 1.453 0.916 1.000 0.591 CB 1.728 23 residues pruned to eliminate duplicates Z: 35 40.665 2.274 0.856 0.663 0.912 0.618 CB 1.558 35 residues pruned to eliminate duplicates Z: 6 3.410 1.573 0.580 0.295 0.800 0.600 C 0.965 Z: 85 100.454 2.366 1.130 0.811 0.940 0.726 CB 1.765 85 residues pruned to eliminate duplicates Z: 21 57.015 2.410 1.238 0.922 0.950 0.300 CB 1.750 21 residues pruned to eliminate duplicates 7 1.723 1.392 0.361 0.422 0.667 0.500 CB 0.604 ? Z: 7 4.871 1.446 0.707 0.592 0.667 0.333 CB 1.107 Z: 31 52.971 2.334 1.163 0.702 0.933 0.600 CB 1.709 31 residues pruned to eliminate duplicates Z: 12 13.008 1.826 0.493 0.582 0.909 0.818 N 1.462 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 120 106.435 2.314 1.061 0.783 0.933 0.664 CB 1.709 92 residues pruned to eliminate duplicates Z: 25 39.468 2.348 0.458 0.906 1.000 0.958 CA 1.674 25 residues pruned to eliminate duplicates Z: 45 49.892 2.273 0.685 0.772 0.932 0.841 CA 1.657 27 residues pruned to eliminate duplicates Z: 32 38.176 2.140 0.533 0.935 1.000 0.903 CA 1.457 32 residues pruned to eliminate duplicates Z: 46 45.861 2.173 0.721 0.783 0.911 0.778 CA 1.564 46 residues pruned to eliminate duplicates Z: 17 42.993 2.306 1.076 0.959 1.000 1.000 CA 1.539 17 residues pruned to eliminate duplicates Z: 125 112.778 2.319 1.017 0.813 0.960 0.750 CB 1.718 125 residues pruned to eliminate duplicates Z: 124 108.355 2.319 0.996 0.813 0.943 0.764 CB 1.705 124 residues pruned to eliminate duplicates Z: 123 105.308 2.332 0.954 0.809 0.934 0.762 CB 1.711 49 residues pruned to eliminate duplicates Z: 31 53.520 2.275 1.019 0.944 0.967 0.833 CB 1.524 31 residues pruned to eliminate duplicates Z: 124 108.560 2.324 0.951 0.818 0.959 0.756 CB 1.707 123 residues pruned to eliminate duplicates Z: 19 43.571 2.313 0.973 0.956 1.000 0.778 CB 1.546 19 residues pruned to eliminate duplicates Z: 124 111.652 2.327 0.995 0.812 0.967 0.748 CB 1.709 124 residues pruned to eliminate duplicates Z: 70 77.102 2.281 0.946 0.815 0.957 0.783 CB 1.662 70 residues pruned to eliminate duplicates Z: 42 52.166 2.214 0.894 0.811 0.951 0.659 CB 1.558 42 residues pruned to eliminate duplicates Z: 66 71.098 2.290 0.824 0.835 0.954 0.662 CB 1.657 67 residues pruned to eliminate duplicates Z: 32 57.836 2.248 1.044 0.963 1.000 0.871 CB 1.546 31 residues pruned to eliminate duplicates Z: 30 54.124 2.259 0.957 0.964 1.000 0.724 CB 1.554 30 residues pruned to eliminate duplicates Z: 122 116.905 2.344 1.066 0.839 0.950 0.752 CB 1.724 124 residues pruned to eliminate duplicates Z: 31 60.485 2.271 1.217 0.968 1.000 0.767 CB 1.494 31 residues pruned to eliminate duplicates Z: 32 56.616 2.245 1.167 0.931 0.968 0.581 CB 1.509 32 residues pruned to eliminate duplicates Z: 118 115.231 2.351 1.058 0.803 0.957 0.692 CB 1.766 118 residues pruned to eliminate duplicates Z: 31 64.601 2.298 1.339 0.963 0.967 0.667 CB 1.552 31 residues pruned to eliminate duplicates Z: 122 119.009 2.348 1.099 0.821 0.967 0.694 CB 1.719 122 residues pruned to eliminate duplicates Z: 42 60.565 2.210 1.241 0.804 0.927 0.585 CB 1.580 42 residues pruned to eliminate duplicates Z: 68 77.681 2.262 1.016 0.850 0.955 0.716 CB 1.613 68 residues pruned to eliminate duplicates Z: 42 59.512 2.206 1.204 0.812 0.927 0.659 CB 1.572 42 residues pruned to eliminate duplicates Z: 117 117.341 2.367 1.122 0.807 0.948 0.672 CB 1.750 117 residues pruned to eliminate duplicates Z: 118 108.716 2.291 1.182 0.792 0.932 0.632 CB 1.671 118 residues pruned to eliminate duplicates Z: 42 59.946 2.222 1.239 0.801 0.927 0.390 CB 1.560 42 residues pruned to eliminate duplicates Z: 45 50.825 2.115 1.227 0.744 0.886 0.477 CB 1.475 45 residues pruned to eliminate duplicates Z: 122 120.509 2.339 1.126 0.819 0.975 0.653 CB 1.713 122 residues pruned to eliminate duplicates Z: 123 121.172 2.342 1.114 0.821 0.967 0.689 CB 1.735 122 residues pruned to eliminate duplicates Z: 9 13.237 1.893 0.630 0.575 1.000 0.375 CB 1.411 9 residues pruned to eliminate duplicates Z: 122 122.916 2.342 1.169 0.818 0.975 0.653 CB 1.711 122 residues pruned to eliminate duplicates Z: 123 110.840 2.308 1.122 0.779 0.926 0.615 CB 1.730 123 residues pruned to eliminate duplicates Z: 121 107.892 2.305 0.944 0.789 0.975 0.758 CB 1.749 121 residues pruned to eliminate duplicates Z: 66 83.803 2.301 1.111 0.842 0.969 0.615 CB 1.645 66 residues pruned to eliminate duplicates Z: 71 78.448 2.271 1.049 0.802 0.971 0.514 CB 1.593 71 residues pruned to eliminate duplicates Z: 122 118.910 2.340 1.143 0.818 0.959 0.645 CB 1.706 122 residues pruned to eliminate duplicates Z: 122 117.458 2.342 1.115 0.812 0.967 0.620 CB 1.700 122 residues pruned to eliminate duplicates Z: 124 118.860 2.319 1.170 0.813 0.967 0.650 CB 1.677 124 residues pruned to eliminate duplicates Z: 121 119.046 2.329 1.143 0.832 0.958 0.633 CB 1.705 121 residues pruned to eliminate duplicates Z: 69 79.846 2.252 1.002 0.840 0.971 0.485 CB 1.651 69 residues pruned to eliminate duplicates Z: 66 80.302 2.277 1.113 0.834 0.954 0.569 CB 1.628 66 residues pruned to eliminate duplicates Z: 83 98.408 2.380 1.102 0.829 0.927 0.768 CB 1.764 83 residues pruned to eliminate duplicates Z: 115 115.160 2.335 1.123 0.790 0.965 0.632 CB 1.748 116 residues pruned to eliminate duplicates Z: 30 59.265 2.315 0.937 0.928 0.966 0.690 CB 1.780 30 residues pruned to eliminate duplicates Z: 121 119.351 2.315 1.206 0.805 0.942 0.583 CB 1.736 121 residues pruned to eliminate duplicates Z: 65 85.982 2.267 1.176 0.883 0.984 0.594 CB 1.601 66 residues pruned to eliminate duplicates Z: 30 58.945 2.301 1.119 0.899 0.931 0.759 CB 1.723 30 residues pruned to eliminate duplicates Z: 111 113.164 2.338 1.157 0.803 0.945 0.636 CB 1.736 111 residues pruned to eliminate duplicates Z: 122 124.166 2.343 1.158 0.830 0.983 0.653 CB 1.707 122 residues pruned to eliminate duplicates Z: 83 109.390 2.394 1.214 0.824 0.951 0.659 CB 1.809 83 residues pruned to eliminate duplicates Z: 121 101.246 2.316 0.976 0.764 0.933 0.742 CB 1.712 65 residues pruned to eliminate duplicates Z: 27 59.510 2.367 1.032 0.897 1.000 0.731 CB 1.737 27 residues pruned to eliminate duplicates Z: 123 122.160 2.343 1.174 0.819 0.975 0.664 CB 1.689 123 residues pruned to eliminate duplicates Z: 27 59.298 2.370 1.032 0.898 1.000 0.654 CB 1.728 27 residues pruned to eliminate duplicates Z: 64 80.031 2.286 1.155 0.801 0.937 0.444 CB 1.680 64 residues pruned to eliminate duplicates Z: 123 120.415 2.327 1.177 0.812 0.967 0.631 CB 1.696 123 residues pruned to eliminate duplicates Z: 85 103.202 2.353 1.126 0.827 0.952 0.690 CB 1.781 20 residues pruned to eliminate duplicates Z: 28 62.649 2.334 1.129 0.891 1.000 0.519 CB 1.744 28 residues pruned to eliminate duplicates Z: 121 127.268 2.351 1.235 0.830 0.967 0.625 CB 1.721 121 residues pruned to eliminate duplicates Z: 30 50.394 2.303 0.994 0.808 0.931 0.310 CB 1.674 30 residues pruned to eliminate duplicates Z: 122 123.706 2.340 1.223 0.817 0.959 0.562 CB 1.713 122 residues pruned to eliminate duplicates Z: 117 99.943 2.276 1.071 0.780 0.905 0.638 CB 1.699 117 residues pruned to eliminate duplicates Z: 84 105.326 2.389 1.181 0.812 0.940 0.651 CB 1.800 85 residues pruned to eliminate duplicates Z: 25 48.691 2.302 1.054 0.800 0.958 0.792 CB 1.688 25 residues pruned to eliminate duplicates Z: 122 121.414 2.325 1.257 0.827 0.950 0.653 CB 1.668 122 residues pruned to eliminate duplicates Z: 23 50.973 2.254 1.034 0.911 1.000 0.818 CA 1.681 23 residues pruned to eliminate duplicates Z: 122 120.770 2.341 1.180 0.825 0.950 0.645 CB 1.708 122 residues pruned to eliminate duplicates Z: 59 79.246 2.316 1.146 0.788 0.948 0.724 CB 1.715 59 residues pruned to eliminate duplicates Z: 123 118.290 2.317 1.200 0.808 0.967 0.623 CB 1.661 123 residues pruned to eliminate duplicates Z: 22 48.803 2.335 0.898 0.905 1.000 0.762 CA 1.710 22 residues pruned to eliminate duplicates Z: 123 121.998 2.320 1.225 0.809 0.959 0.615 CB 1.704 123 residues pruned to eliminate duplicates Z: 55 91.095 2.390 1.223 0.815 0.981 0.778 CB 1.808 55 residues pruned to eliminate duplicates Z: 120 125.216 2.328 1.272 0.812 0.966 0.622 CB 1.711 120 residues pruned to eliminate duplicates Z: 51 95.617 2.442 1.267 0.856 0.980 0.820 CB 1.838 52 residues pruned to eliminate duplicates Z: 22 58.555 2.377 1.291 0.912 0.952 0.810 CB 1.744 22 residues pruned to eliminate duplicates Z: 55 89.395 2.402 1.186 0.810 0.963 0.722 CB 1.837 55 residues pruned to eliminate duplicates Z: 121 120.165 2.320 1.251 0.799 0.942 0.592 CB 1.716 121 residues pruned to eliminate duplicates Z: 57 88.309 2.365 1.281 0.796 0.946 0.625 CB 1.784 57 residues pruned to eliminate duplicates Z: 54 91.873 2.404 1.240 0.813 0.981 0.755 CB 1.819 54 residues pruned to eliminate duplicates Z: 55 86.704 2.388 1.249 0.798 0.944 0.759 CB 1.793 55 residues pruned to eliminate duplicates Z: 83 103.643 2.383 1.202 0.815 0.939 0.671 CB 1.766 83 residues pruned to eliminate duplicates Z: 57 90.678 2.361 1.267 0.794 0.982 0.625 CB 1.781 57 residues pruned to eliminate duplicates Z: 58 82.678 2.363 1.246 0.787 0.912 0.596 CB 1.759 58 residues pruned to eliminate duplicates Z: 121 101.815 2.321 0.939 0.778 0.925 0.750 CB 1.747 121 residues pruned to eliminate duplicates Z: 122 124.750 2.337 1.260 0.822 0.959 0.570 CB 1.695 122 residues pruned to eliminate duplicates Z: 53 96.627 2.431 1.310 0.824 1.000 0.712 CB 1.802 53 residues pruned to eliminate duplicates Z: 119 115.691 2.288 1.304 0.783 0.966 0.551 CB 1.630 119 residues pruned to eliminate duplicates Z: 79 106.571 2.401 1.231 0.815 0.949 0.731 CB 1.806 79 residues pruned to eliminate duplicates Z: 122 123.271 2.335 1.249 0.807 0.959 0.587 CB 1.703 122 residues pruned to eliminate duplicates Z: 54 96.632 2.415 1.367 0.815 0.981 0.811 CB 1.800 54 residues pruned to eliminate duplicates Z: 121 124.031 2.323 1.280 0.842 0.942 0.658 CB 1.691 121 residues pruned to eliminate duplicates Z: 122 125.816 2.323 1.274 0.836 0.975 0.521 CB 1.662 122 residues pruned to eliminate duplicates Z: 57 88.270 2.367 1.280 0.799 0.946 0.786 CB 1.778 57 residues pruned to eliminate duplicates Z: 56 92.282 2.387 1.268 0.799 0.982 0.764 CB 1.803 56 residues pruned to eliminate duplicates Z: 122 128.990 2.345 1.285 0.821 0.967 0.579 CB 1.714 122 residues pruned to eliminate duplicates Z: 54 91.594 2.396 1.290 0.819 0.981 0.547 CB 1.772 54 residues pruned to eliminate duplicates Z: 79 101.897 2.384 1.269 0.801 0.936 0.603 CB 1.752 79 residues pruned to eliminate duplicates Z: 121 117.292 2.310 1.259 0.784 0.942 0.633 CB 1.697 121 residues pruned to eliminate duplicates Z: 58 81.884 2.388 1.187 0.779 0.912 0.649 CB 1.781 58 residues pruned to eliminate duplicates Z: 57 86.706 2.388 1.233 0.782 0.946 0.661 CB 1.791 57 residues pruned to eliminate duplicates Z: 122 129.679 2.334 1.279 0.841 0.975 0.636 CB 1.694 122 residues pruned to eliminate duplicates Z: 56 88.665 2.355 1.274 0.797 0.964 0.709 CB 1.786 56 residues pruned to eliminate duplicates Z: 119 111.255 2.298 1.303 0.751 0.932 0.636 CB 1.660 119 residues pruned to eliminate duplicates Z: 55 90.754 2.374 1.324 0.825 0.963 0.704 CB 1.755 55 residues pruned to eliminate duplicates Z: 119 122.631 2.336 1.277 0.810 0.924 0.669 CB 1.753 119 residues pruned to eliminate duplicates Z: 83 102.200 2.389 1.132 0.822 0.939 0.695 CB 1.785 83 residues pruned to eliminate duplicates Z: 53 96.278 2.413 1.375 0.834 0.962 0.769 CB 1.816 53 residues pruned to eliminate duplicates Z: 54 92.963 2.420 1.268 0.821 0.981 0.736 CB 1.794 54 residues pruned to eliminate duplicates Z: 58 80.582 2.328 1.204 0.784 0.930 0.632 CB 1.743 58 residues pruned to eliminate duplicates Z: 56 90.583 2.379 1.268 0.806 0.964 0.782 CB 1.800 56 residues pruned to eliminate duplicates Z: 53 99.976 2.436 1.378 0.826 1.000 0.654 CB 1.805 53 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 119 CC for partial structure against native data = 49.19 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.608, Connect. = 0.771 for dens.mod. cycle 1 = 0.300, Contrast = 0.695, Connect. = 0.798 for dens.mod. cycle 2 = 0.300, Contrast = 0.822, Connect. = 0.817 for dens.mod. cycle 3 = 0.300, Contrast = 0.838, Connect. = 0.819 for dens.mod. cycle 4 = 0.300, Contrast = 0.851, Connect. = 0.820 for dens.mod. cycle 5 = 0.300, Contrast = 0.855, Connect. = 0.821 for dens.mod. cycle 6 = 0.300, Contrast = 0.859, Connect. = 0.822 for dens.mod. cycle 7 = 0.300, Contrast = 0.859, Connect. = 0.823 for dens.mod. cycle 8 = 0.300, Contrast = 0.861, Connect. = 0.823 for dens.mod. cycle 9 = 0.300, Contrast = 0.860, Connect. = 0.824 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.46 - 3.50 - 3.03 - 2.75 - 2.54 - 2.39 - 2.27 - 2.16 - 2.08 - 2.01 0.755 0.795 0.757 0.765 0.799 0.779 0.729 0.682 0.652 0.609 0.860 0.902 0.874 0.893 0.916 0.889 0.842 0.796 0.767 0.717 N 1379 1379 1423 1350 1439 1333 1365 1494 1313 1316 Estimated mean FOM = 0.733 Pseudo-free CC = 75.18 % Best trace (cycle 4 with CC 49.19%) was saved as ./2huj-2.0-parrot-hancs/2huj-2.0-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 1.3 - Setup, data input and phasing 4.2 - FFTs and peak-searches 10.2 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 259.5 - Tripeptide search 4823.2 - Chain tracing 0.0 - NCS analysis 5.4 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:06:41 Total time: 5104.19 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 85.46 Used memory is bytes: 14461432