++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:19:22 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: ./2huh-1.5-parrot-noncs/2huh-1.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2huh-1.5-parrot-noncs/2huh-1.5-parrot-noncs.ins Phases from ./2huh-1.5-parrot-noncs/2huh-1.5-parrot-noncs.phi Native data from ./2huh-1.5-parrot-noncs/2huh-1.5-parrot-noncs.hkl Listing output to ./2huh-1.5-parrot-noncs/2huh-1.5-parrot-noncs.lst Phases output to ./2huh-1.5-parrot-noncs/2huh-1.5-parrot-noncs.phs Poly-Ala trace output to ./2huh-1.5-parrot-noncs/2huh-1.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 21 2 Allowed origin shift code: 9 23961 Reflections read from file ./2huh-1.5-parrot-noncs/2huh-1.5-parrot-noncs.phi 23961 Reflections read from file ./2huh-1.5-parrot-noncs/2huh-1.5-parrot-noncs.hkl 23961 Unique data, highest resolution = 1.540 Angstroms Anisotropic scaling: intensities multiplied by 0.000125h^2 +0.000125k^2 -0.000009l^2 +0.000000kl +0.000000hl +0.000000hk 117 Reflections with d > 1.740 and 0 in range 1.740 > d > 1.540 added Density sharpening factor set to 1.44 Fourier grid = 128 x 128 x 41 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.729 = 0.292, Contrast = 0.078, Connect. = 0.592 for dens.mod. cycle 1 = 0.300, Contrast = 0.239, Connect. = 0.646 for dens.mod. cycle 2 = 0.300, Contrast = 0.441, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.522, Connect. = 0.797 for dens.mod. cycle 4 = 0.300, Contrast = 0.552, Connect. = 0.811 for dens.mod. cycle 5 = 0.300, Contrast = 0.570, Connect. = 0.818 for dens.mod. cycle 6 = 0.300, Contrast = 0.580, Connect. = 0.822 for dens.mod. cycle 7 = 0.300, Contrast = 0.587, Connect. = 0.824 for dens.mod. cycle 8 = 0.300, Contrast = 0.591, Connect. = 0.826 for dens.mod. cycle 9 = 0.300, Contrast = 0.595, Connect. = 0.827 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 880 peaks > 0.5 sigma used to seed fragment search Space for about 170 unique residues taking solvent into account 194 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 26.243 2.156 0.804 0.481 0.963 0.593 CB 1.374 B: 31 29.598 2.193 0.660 0.525 0.900 0.633 CB 1.609 C: 22 37.132 2.313 0.976 0.478 1.000 0.667 CB 1.813 14 residues pruned to eliminate duplicates D: 24 33.283 2.224 1.077 0.480 0.913 0.609 CB 1.679 24 residues pruned to eliminate duplicates E: 9 15.493 1.979 0.958 0.457 1.000 0.625 CA 1.476 F: 15 14.010 2.173 0.438 0.385 0.857 0.429 CB 1.579 14 residues pruned to eliminate duplicates G: 23 13.318 1.908 0.740 0.442 0.727 0.500 CB 1.249 17 residues pruned to eliminate duplicates H: 18 14.759 1.841 0.692 0.501 0.941 0.471 CB 1.221 18 residues pruned to eliminate duplicates I: 35 35.858 2.274 0.858 0.495 0.882 0.647 CB 1.658 35 residues pruned to eliminate duplicates J: 30 25.716 2.099 0.611 0.508 0.897 0.448 CB 1.563 30 residues pruned to eliminate duplicates K: 11 12.179 1.867 0.812 0.399 0.800 0.500 CA 1.583 L: 42 43.198 2.271 0.914 0.496 0.951 0.610 CB 1.637 42 residues pruned to eliminate duplicates M: 7 21.670 2.023 0.992 0.818 1.000 0.833 CA 1.665 N: 38 32.365 2.050 1.002 0.502 0.892 0.541 CB 1.450 36 residues pruned to eliminate duplicates O: 38 30.014 2.135 0.919 0.430 0.919 0.595 CB 1.409 7 residues pruned to eliminate duplicates P: 32 42.546 2.262 1.187 0.495 0.903 0.581 CB 1.719 32 residues pruned to eliminate duplicates Q: 27 28.291 2.154 0.744 0.499 0.885 0.692 CB 1.671 22 residues pruned to eliminate duplicates R: 23 37.251 2.144 1.010 0.692 1.000 0.545 CB 1.546 26 residues pruned to eliminate duplicates S: 31 49.214 2.365 1.126 0.485 0.967 0.567 CB 1.877 31 residues pruned to eliminate duplicates T: 32 42.062 2.232 0.909 0.537 1.000 0.742 CB 1.710 32 residues pruned to eliminate duplicates U: 7 15.460 2.238 0.787 0.550 1.000 0.667 CA 1.504 7 residues pruned to eliminate duplicates V: 39 24.980 2.016 0.835 0.386 0.947 0.579 CB 1.305 44 residues pruned to eliminate duplicates W: 19 15.921 1.878 0.799 0.538 0.889 0.500 CB 1.204 19 residues pruned to eliminate duplicates X: 42 41.247 2.254 1.036 0.505 0.902 0.561 CB 1.548 42 residues pruned to eliminate duplicates Y: 7 21.268 1.951 1.110 0.804 1.000 0.667 CB 1.618 8 residues pruned to eliminate duplicates Z: 6 11.600 1.881 0.551 0.812 1.000 0.600 CA 1.355 6 residues pruned to eliminate duplicates Z: 31 29.288 2.212 0.824 0.438 0.900 0.633 CB 1.571 31 residues pruned to eliminate duplicates Z: 17 23.800 2.057 0.951 0.472 0.938 0.688 CB 1.626 17 residues pruned to eliminate duplicates Z: 7 4.890 1.971 0.398 0.394 0.667 0.500 CA 1.216 7 residues pruned to eliminate duplicates Z: 10 14.035 1.908 1.132 0.470 0.778 0.556 C 1.523 10 residues pruned to eliminate duplicates Z: 15 22.604 2.062 1.004 0.394 0.929 0.643 C 1.762 17 residues pruned to eliminate duplicates Z: 17 15.059 1.908 0.862 0.497 0.875 0.500 CB 1.215 17 residues pruned to eliminate duplicates Z: 59 40.354 2.119 0.818 0.437 0.931 0.621 CB 1.577 61 residues pruned to eliminate duplicates Z: 7 14.479 2.115 0.798 0.823 0.833 0.500 CA 1.410 7 residues pruned to eliminate duplicates Z: 9 9.002 1.972 0.414 0.551 0.750 0.500 CB 1.449 4 residues pruned to eliminate duplicates Z: 34 35.740 2.212 0.962 0.448 0.970 0.606 CB 1.559 31 residues pruned to eliminate duplicates Z: 43 48.114 2.262 0.973 0.529 0.952 0.619 CB 1.698 43 residues pruned to eliminate duplicates Z: 51 40.298 2.138 0.897 0.463 0.900 0.580 CB 1.620 51 residues pruned to eliminate duplicates Z: 7 14.722 1.935 0.741 0.756 1.000 0.667 CA 1.420 7 residues pruned to eliminate duplicates Z: 31 48.118 2.317 1.148 0.504 0.933 0.600 CB 1.885 31 residues pruned to eliminate duplicates Z: 27 21.851 2.184 0.483 0.478 0.923 0.462 CB 1.466 27 residues pruned to eliminate duplicates Z: 35 37.504 2.144 0.999 0.434 1.000 0.588 CB 1.607 32 residues pruned to eliminate duplicates Z: 7 20.632 2.246 0.875 0.703 1.000 1.000 CB 1.663 7 residues pruned to eliminate duplicates Z: 56 46.279 2.246 0.863 0.476 0.964 0.600 CB 1.585 56 residues pruned to eliminate duplicates Z: 20 36.623 2.210 1.182 0.540 0.947 0.579 C 1.769 20 residues pruned to eliminate duplicates Z: 8 5.099 1.709 0.426 0.327 0.857 0.571 N 1.116 8 residues pruned to eliminate duplicates Z: 29 26.210 2.109 0.647 0.512 0.964 0.429 CB 1.462 28 residues pruned to eliminate duplicates Z: 9 8.989 1.884 0.893 0.419 0.750 0.500 CA 1.292 9 residues pruned to eliminate duplicates Z: 41 30.376 2.090 0.789 0.428 0.925 0.525 CB 1.497 41 residues pruned to eliminate duplicates Z: 6 6.325 1.645 1.099 0.487 0.800 0.800 CB 1.037 6 residues pruned to eliminate duplicates Z: 7 11.164 1.874 0.263 0.847 1.000 1.000 CA 1.429 7 residues pruned to eliminate duplicates Z: 10 13.240 1.980 0.400 0.729 0.889 0.556 CB 1.457 10 residues pruned to eliminate duplicates Z: 20 24.934 2.041 0.699 0.641 1.000 0.684 CB 1.446 20 residues pruned to eliminate duplicates Z: 9 7.797 1.923 0.220 0.620 0.750 0.375 CB 1.400 9 residues pruned to eliminate duplicates Z: 16 14.936 2.011 0.783 0.474 0.867 0.533 CB 1.275 16 residues pruned to eliminate duplicates Z: 25 23.741 2.177 0.830 0.420 0.792 0.542 CB 1.670 25 residues pruned to eliminate duplicates Z: 29 27.784 2.095 0.955 0.438 0.964 0.571 CB 1.417 29 residues pruned to eliminate duplicates Z: 30 29.432 2.136 0.976 0.485 0.966 0.586 CB 1.362 30 residues pruned to eliminate duplicates Z: 7 6.357 1.655 0.498 0.476 0.833 0.500 C 1.287 Z: 38 28.992 2.040 0.763 0.501 0.892 0.595 CB 1.484 37 residues pruned to eliminate duplicates Z: 6 12.425 1.995 0.906 0.551 1.000 0.600 CA 1.391 6 residues pruned to eliminate duplicates Z: 27 22.156 2.055 0.927 0.459 0.846 0.500 CB 1.352 27 residues pruned to eliminate duplicates Z: 31 31.046 2.133 0.919 0.485 0.933 0.700 CB 1.506 31 residues pruned to eliminate duplicates Z: 10 8.181 1.961 0.499 0.425 0.889 0.556 CB 1.128 10 residues pruned to eliminate duplicates Z: 8 14.902 1.924 0.779 0.664 0.857 0.857 CB 1.649 8 residues pruned to eliminate duplicates Z: 17 11.552 1.898 0.588 0.497 0.812 0.625 CB 1.183 17 residues pruned to eliminate duplicates Z: 23 17.309 2.066 0.482 0.414 0.818 0.545 CA 1.612 23 residues pruned to eliminate duplicates Z: 52 31.042 2.128 0.797 0.441 0.824 0.529 CB 1.466 52 residues pruned to eliminate duplicates Z: 19 10.547 1.861 0.396 0.435 0.889 0.500 CB 1.152 19 residues pruned to eliminate duplicates Z: 9 12.235 1.716 0.396 0.796 1.000 0.500 CA 1.393 9 residues pruned to eliminate duplicates Z: 34 26.160 2.109 0.851 0.467 0.879 0.545 CB 1.373 34 residues pruned to eliminate duplicates Z: 10 26.555 2.461 0.863 0.544 1.000 0.444 CB 1.849 10 residues pruned to eliminate duplicates Z: 29 24.265 2.146 0.693 0.467 0.893 0.500 CB 1.462 29 residues pruned to eliminate duplicates Z: 6 11.730 1.848 0.504 0.771 1.000 0.400 CB 1.485 6 residues pruned to eliminate duplicates Z: 10 11.891 2.104 0.837 0.322 0.778 0.444 CA 1.605 7 residues pruned to eliminate duplicates Z: 20 13.155 1.819 0.705 0.405 0.789 0.579 CB 1.363 20 residues pruned to eliminate duplicates Z: 16 10.201 1.992 0.432 0.365 0.933 0.533 CB 1.143 16 residues pruned to eliminate duplicates Z: 47 35.538 2.142 0.945 0.458 0.891 0.630 CB 1.474 47 residues pruned to eliminate duplicates Z: 8 5.728 1.916 0.276 0.279 0.714 0.429 N 1.591 8 residues pruned to eliminate duplicates Z: 17 25.853 2.246 0.671 0.668 0.812 0.688 CB 1.814 17 residues pruned to eliminate duplicates Z: 18 15.135 1.982 0.605 0.542 0.882 0.706 CB 1.255 18 residues pruned to eliminate duplicates Z: 6 5.257 1.723 -0.006 0.755 0.800 0.200 CA 1.367 6 residues pruned to eliminate duplicates Z: 6 11.027 1.835 0.635 0.809 1.000 0.600 CA 1.256 6 residues pruned to eliminate duplicates Z: 24 32.348 2.265 0.962 0.555 0.870 0.565 CB 1.655 24 residues pruned to eliminate duplicates Z: 16 21.128 1.952 1.141 0.442 0.867 0.600 C 1.598 16 residues pruned to eliminate duplicates Z: 37 23.423 2.060 0.573 0.391 0.833 0.528 CB 1.623 37 residues pruned to eliminate duplicates Z: 14 14.398 2.103 0.936 0.380 0.692 0.462 C 1.611 14 residues pruned to eliminate duplicates Z: 24 21.832 2.201 0.678 0.415 0.870 0.565 CB 1.549 24 residues pruned to eliminate duplicates Z: 18 14.748 1.882 0.567 0.468 0.941 0.529 CB 1.331 18 residues pruned to eliminate duplicates Z: 16 14.070 2.111 0.650 0.415 0.933 0.533 CB 1.221 16 residues pruned to eliminate duplicates Z: 7 5.017 1.585 0.034 0.775 0.833 0.333 CA 1.176 7 residues pruned to eliminate duplicates Z: 8 16.427 2.235 0.802 0.444 1.000 0.857 CA 1.633 8 residues pruned to eliminate duplicates Z: 16 19.796 2.106 0.695 0.608 0.933 0.800 CB 1.385 16 residues pruned to eliminate duplicates Z: 7 8.630 1.929 0.266 0.803 1.000 0.833 CB 1.108 7 residues pruned to eliminate duplicates Z: 13 7.419 1.646 0.782 0.267 0.750 0.583 CB 1.269 13 residues pruned to eliminate duplicates Z: 19 31.814 2.087 1.232 0.518 0.889 0.611 CA 1.779 19 residues pruned to eliminate duplicates Z: 14 3.197 1.462 0.382 0.166 0.692 0.462 C 0.952 13 residues pruned to eliminate duplicates Z: 51 38.554 2.069 1.034 0.428 0.900 0.600 CB 1.551 51 residues pruned to eliminate duplicates Z: 13 21.427 2.356 0.811 0.475 0.833 0.583 CA 1.784 13 residues pruned to eliminate duplicates Z: 22 29.560 2.159 0.810 0.632 0.952 0.810 CB 1.531 22 residues pruned to eliminate duplicates Z: 19 14.198 1.931 0.719 0.554 0.833 0.556 CB 1.148 19 residues pruned to eliminate duplicates Z: 36 24.595 1.941 0.848 0.413 0.971 0.571 CB 1.307 36 residues pruned to eliminate duplicates Z: 6 7.173 1.920 0.368 0.642 1.000 0.600 CA 1.069 6 residues pruned to eliminate duplicates Z: 7 3.321 1.805 0.201 0.368 0.833 0.333 CB 0.865 7 residues pruned to eliminate duplicates Z: 7 9.345 1.645 0.764 0.743 0.833 0.500 N 1.270 7 residues pruned to eliminate duplicates Z: 14 11.926 1.884 0.700 0.395 0.846 0.615 CB 1.364 14 residues pruned to eliminate duplicates Z: 15 17.393 2.049 0.795 0.535 0.857 0.500 CB 1.425 15 residues pruned to eliminate duplicates Z: 51 29.737 2.066 0.728 0.494 0.920 0.560 CB 1.288 51 residues pruned to eliminate duplicates Z: 39 39.320 2.202 0.871 0.562 0.921 0.632 CB 1.583 39 residues pruned to eliminate duplicates Z: 18 13.054 1.922 0.550 0.460 0.824 0.588 CB 1.344 18 residues pruned to eliminate duplicates Z: 17 16.615 1.874 0.730 0.525 0.875 0.625 CB 1.428 17 residues pruned to eliminate duplicates Z: 10 30.969 2.026 1.253 0.751 1.000 0.889 C 1.808 10 residues pruned to eliminate duplicates Z: 29 41.634 2.274 1.005 0.453 1.000 0.536 CB 1.810 29 residues pruned to eliminate duplicates Z: 9 7.491 1.834 0.404 0.458 0.875 0.500 CA 1.227 10 residues pruned to eliminate duplicates Z: 19 30.634 2.268 0.911 0.487 0.944 0.611 CA 1.787 19 residues pruned to eliminate duplicates Z: 14 18.829 2.222 0.610 0.459 1.000 0.615 CB 1.522 14 residues pruned to eliminate duplicates Z: 11 8.918 1.984 0.103 0.449 0.900 0.600 CA 1.509 11 residues pruned to eliminate duplicates Z: 8 10.405 1.811 0.997 0.435 0.857 0.714 CA 1.357 8 residues pruned to eliminate duplicates Z: 7 6.830 1.422 0.721 0.809 0.833 0.833 C 1.044 Z: 13 16.663 2.146 0.711 0.531 0.833 0.667 CB 1.524 13 residues pruned to eliminate duplicates Z: 7 3.915 1.739 0.446 0.548 1.000 1.000 CB 0.607 Z: 6 4.172 1.685 0.018 0.649 0.800 0.800 O 1.183 Z: 28 35.021 2.242 0.944 0.496 1.000 0.481 CB 1.553 28 residues pruned to eliminate duplicates Z: 29 29.949 2.230 0.827 0.449 0.929 0.643 CB 1.576 29 residues pruned to eliminate duplicates Z: 11 6.612 1.829 0.613 0.219 0.700 0.300 CB 1.408 11 residues pruned to eliminate duplicates Z: 12 28.633 2.207 1.140 0.503 1.000 0.545 CB 1.823 12 residues pruned to eliminate duplicates Z: 8 6.753 1.531 0.707 0.443 0.857 0.571 CA 1.208 8 residues pruned to eliminate duplicates Z: 7 9.657 1.985 0.675 0.465 0.833 0.500 CA 1.476 7 residues pruned to eliminate duplicates Z: 7 11.903 2.058 1.033 0.573 0.833 0.667 CA 1.299 7 residues pruned to eliminate duplicates Z: 7 5.855 1.616 0.152 0.678 1.000 1.000 CA 1.091 Z: 48 37.471 2.137 0.772 0.532 0.936 0.553 CB 1.494 48 residues pruned to eliminate duplicates Z: 13 8.785 1.729 0.533 0.341 0.833 0.750 CB 1.365 13 residues pruned to eliminate duplicates Z: 8 10.756 1.859 0.173 0.713 1.000 0.286 CB 1.537 8 residues pruned to eliminate duplicates Z: 6 5.901 1.767 0.013 0.801 1.000 0.400 CB 1.134 6 residues pruned to eliminate duplicates Z: 6 7.799 1.812 0.764 0.672 0.800 0.400 CB 1.163 6 residues pruned to eliminate duplicates Z: 10 3.527 1.799 0.099 0.390 0.667 0.444 CB 1.002 6 residues pruned to eliminate duplicates Z: 21 16.046 1.759 0.659 0.521 0.900 0.450 CB 1.338 21 residues pruned to eliminate duplicates Z: 29 34.891 2.267 0.922 0.493 1.000 0.643 CB 1.524 29 residues pruned to eliminate duplicates Z: 7 2.284 1.496 -0.176 0.367 1.000 0.833 N 0.872 Z: 11 4.968 1.604 0.303 0.331 0.800 0.600 CB 1.131 11 residues pruned to eliminate duplicates 6 1.789 1.570 0.099 0.155 0.600 0.600 CB 1.181 ? 142 residues left after pruning, divided into chains as follows: A: 142 CC for partial structure against native data = 42.77 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.405, Connect. = 0.771 for dens.mod. cycle 1 = 0.300, Contrast = 0.470, Connect. = 0.797 for dens.mod. cycle 2 = 0.300, Contrast = 0.554, Connect. = 0.822 for dens.mod. cycle 3 = 0.300, Contrast = 0.564, Connect. = 0.822 for dens.mod. cycle 4 = 0.300, Contrast = 0.573, Connect. = 0.825 for dens.mod. cycle 5 = 0.300, Contrast = 0.578, Connect. = 0.826 for dens.mod. cycle 6 = 0.300, Contrast = 0.584, Connect. = 0.828 for dens.mod. cycle 7 = 0.300, Contrast = 0.586, Connect. = 0.828 for dens.mod. cycle 8 = 0.300, Contrast = 0.589, Connect. = 0.829 for dens.mod. cycle 9 = 0.300, Contrast = 0.591, Connect. = 0.829 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 942 peaks > 0.5 sigma used to seed fragment search Space for about 170 unique residues taking solvent into account 207 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 28.426 2.294 0.784 0.467 0.870 0.609 CB 1.721 B: 25 33.562 2.216 0.929 0.478 0.917 0.542 CB 1.788 24 residues pruned to eliminate duplicates C: 7 14.280 2.045 0.686 0.716 1.000 0.833 CA 1.391 D: 31 31.802 2.218 0.618 0.540 0.900 0.567 CB 1.728 E: 10 15.916 2.130 0.773 0.457 1.000 0.667 CA 1.469 7 residues pruned to eliminate duplicates F: 32 46.173 2.376 0.945 0.490 0.935 0.581 CB 1.937 26 residues pruned to eliminate duplicates G: 33 27.915 2.276 0.670 0.428 0.844 0.625 CB 1.658 26 residues pruned to eliminate duplicates H: 38 38.501 2.199 0.779 0.493 1.000 0.622 CB 1.629 I: 29 28.818 2.128 0.895 0.488 0.893 0.464 CB 1.531 29 residues pruned to eliminate duplicates J: 8 17.877 2.277 0.740 0.528 1.000 0.714 CB 1.659 K: 29 26.737 2.203 0.737 0.409 0.893 0.500 CB 1.627 18 residues pruned to eliminate duplicates L: 43 36.863 2.219 0.807 0.492 0.905 0.429 CB 1.580 36 residues pruned to eliminate duplicates M: 46 39.038 2.162 0.659 0.516 0.933 0.600 CB 1.711 46 residues pruned to eliminate duplicates N: 48 41.190 2.179 0.725 0.521 0.957 0.574 CB 1.636 51 residues pruned to eliminate duplicates O: 13 25.486 2.278 1.182 0.391 1.000 0.583 CB 1.661 12 residues pruned to eliminate duplicates P: 6 11.705 1.853 0.508 0.781 1.000 0.600 CA 1.462 6 residues pruned to eliminate duplicates Q: 44 45.246 2.283 0.798 0.553 0.953 0.605 CB 1.674 44 residues pruned to eliminate duplicates R: 47 36.534 2.191 0.809 0.501 0.848 0.435 CB 1.602 47 residues pruned to eliminate duplicates S: 8 6.792 1.817 0.745 0.570 0.714 0.571 CB 1.060 8 residues pruned to eliminate duplicates T: 44 42.667 2.269 0.792 0.472 0.977 0.558 CB 1.685 44 residues pruned to eliminate duplicates U: 7 13.978 2.132 0.448 0.697 1.000 0.833 CB 1.545 7 residues pruned to eliminate duplicates V: 10 12.269 1.922 0.768 0.430 0.889 0.556 CB 1.456 9 residues pruned to eliminate duplicates W: 24 27.216 2.231 0.842 0.451 0.870 0.478 CB 1.669 24 residues pruned to eliminate duplicates X: 20 25.528 2.370 0.864 0.377 0.842 0.632 CB 1.796 20 residues pruned to eliminate duplicates Y: 31 21.260 2.117 0.584 0.403 0.867 0.600 CB 1.480 32 residues pruned to eliminate duplicates Z: 32 47.408 2.351 1.133 0.470 0.968 0.581 CB 1.808 32 residues pruned to eliminate duplicates Z: 23 40.080 2.277 0.898 0.592 0.955 0.682 CA 1.896 23 residues pruned to eliminate duplicates Z: 40 42.496 2.248 0.913 0.518 0.923 0.718 CB 1.684 40 residues pruned to eliminate duplicates Z: 9 11.007 1.984 0.736 0.509 0.875 0.750 CA 1.280 9 residues pruned to eliminate duplicates Z: 28 27.694 2.060 0.845 0.515 0.889 0.481 CB 1.554 28 residues pruned to eliminate duplicates Z: 9 16.159 1.931 0.857 0.867 0.875 0.500 CA 1.332 9 residues pruned to eliminate duplicates Z: 10 10.194 1.925 0.259 0.500 0.889 0.556 CB 1.577 10 residues pruned to eliminate duplicates Z: 31 31.403 2.294 0.718 0.452 0.900 0.567 CB 1.697 32 residues pruned to eliminate duplicates Z: 14 13.643 2.006 0.715 0.415 0.846 0.462 CB 1.420 10 residues pruned to eliminate duplicates Z: 9 19.660 2.292 0.962 0.588 0.875 0.625 CA 1.623 9 residues pruned to eliminate duplicates Z: 23 37.459 2.278 0.971 0.544 0.955 0.773 CB 1.785 23 residues pruned to eliminate duplicates Z: 36 34.770 2.218 0.837 0.502 0.914 0.571 CB 1.574 36 residues pruned to eliminate duplicates Z: 38 37.406 2.244 0.833 0.436 0.973 0.622 CB 1.643 38 residues pruned to eliminate duplicates Z: 41 36.950 2.242 0.781 0.462 0.925 0.575 CB 1.644 41 residues pruned to eliminate duplicates Z: 36 38.144 2.257 0.846 0.500 0.943 0.686 CB 1.640 36 residues pruned to eliminate duplicates Z: 31 41.270 2.388 0.852 0.453 0.933 0.633 CB 1.915 31 residues pruned to eliminate duplicates Z: 44 44.051 2.303 0.819 0.557 0.930 0.581 CB 1.631 44 residues pruned to eliminate duplicates Z: 7 10.955 2.056 0.794 0.812 0.667 0.667 CA 1.386 7 residues pruned to eliminate duplicates Z: 8 23.447 2.193 1.076 0.681 1.000 0.571 CA 1.649 8 residues pruned to eliminate duplicates Z: 9 7.472 1.630 0.739 0.480 0.750 0.500 CB 1.268 9 residues pruned to eliminate duplicates Z: 17 18.321 1.968 0.804 0.531 0.938 0.688 CB 1.334 17 residues pruned to eliminate duplicates Z: 54 38.376 2.172 0.696 0.468 0.887 0.528 CB 1.666 54 residues pruned to eliminate duplicates Z: 7 13.998 2.262 0.718 0.564 0.833 0.667 CA 1.659 7 residues pruned to eliminate duplicates Z: 14 19.564 2.252 0.566 0.562 0.923 0.692 CB 1.569 14 residues pruned to eliminate duplicates Z: 21 38.517 2.352 0.821 0.600 1.000 0.600 CB 1.828 22 residues pruned to eliminate duplicates Z: 28 32.700 2.237 0.747 0.498 0.963 0.519 CB 1.676 28 residues pruned to eliminate duplicates Z: 14 16.395 2.327 0.629 0.419 0.846 0.538 CB 1.542 14 residues pruned to eliminate duplicates Z: 6 7.745 1.410 0.905 0.816 1.000 0.600 C 0.980 6 residues pruned to eliminate duplicates Z: 15 11.622 2.103 0.493 0.282 0.786 0.429 CA 1.611 15 residues pruned to eliminate duplicates Z: 26 22.518 2.130 0.865 0.438 0.800 0.520 CB 1.511 26 residues pruned to eliminate duplicates Z: 45 45.730 2.302 0.949 0.513 0.886 0.568 CB 1.711 44 residues pruned to eliminate duplicates Z: 30 54.185 2.456 1.021 0.554 1.000 0.621 CB 1.923 31 residues pruned to eliminate duplicates Z: 18 12.928 1.983 0.814 0.426 0.765 0.529 CB 1.230 16 residues pruned to eliminate duplicates Z: 36 45.094 2.337 0.985 0.494 0.971 0.714 CB 1.702 36 residues pruned to eliminate duplicates Z: 15 18.543 2.227 0.691 0.440 0.929 0.500 CB 1.507 15 residues pruned to eliminate duplicates Z: 55 41.942 2.216 0.895 0.473 0.833 0.481 CB 1.676 56 residues pruned to eliminate duplicates Z: 23 26.639 2.112 0.645 0.633 0.864 0.455 CB 1.670 23 residues pruned to eliminate duplicates Z: 30 38.901 2.303 0.883 0.493 1.000 0.690 CB 1.677 30 residues pruned to eliminate duplicates Z: 19 24.161 2.124 0.779 0.491 0.944 0.722 CB 1.610 19 residues pruned to eliminate duplicates Z: 31 33.812 2.206 0.818 0.511 0.933 0.667 CB 1.631 31 residues pruned to eliminate duplicates Z: 12 9.959 1.753 0.298 0.693 0.818 0.455 CB 1.353 12 residues pruned to eliminate duplicates Z: 39 35.778 2.217 0.783 0.455 0.974 0.579 CB 1.579 39 residues pruned to eliminate duplicates Z: 9 8.634 1.658 0.697 0.452 0.875 0.750 CA 1.302 9 residues pruned to eliminate duplicates Z: 25 30.538 2.240 0.824 0.573 0.958 0.667 CB 1.485 25 residues pruned to eliminate duplicates Z: 9 13.204 2.032 0.439 0.546 1.000 0.250 CB 1.526 9 residues pruned to eliminate duplicates Z: 12 9.908 1.688 0.316 0.690 0.818 0.364 N 1.381 12 residues pruned to eliminate duplicates Z: 6 13.625 2.025 0.421 0.820 1.000 0.800 N 1.605 Z: 7 10.098 1.987 0.713 0.564 0.833 0.667 CA 1.366 7 residues pruned to eliminate duplicates Z: 16 13.631 1.970 0.721 0.486 0.800 0.600 CB 1.316 22 residues pruned to eliminate duplicates Z: 9 8.514 1.845 0.698 0.534 0.875 0.625 CA 1.061 9 residues pruned to eliminate duplicates Z: 19 12.323 2.035 0.657 0.411 0.778 0.556 CB 1.216 19 residues pruned to eliminate duplicates Z: 30 28.062 2.164 0.716 0.464 0.862 0.655 CB 1.689 30 residues pruned to eliminate duplicates Z: 92 55.084 2.241 0.719 0.476 0.934 0.637 CB 1.643 92 residues pruned to eliminate duplicates Z: 9 8.238 1.748 0.203 0.831 0.875 0.750 CA 1.189 9 residues pruned to eliminate duplicates Z: 16 20.845 2.102 1.079 0.502 0.867 0.800 CB 1.418 16 residues pruned to eliminate duplicates Z: 8 5.988 1.867 0.701 0.405 0.714 0.429 CB 1.103 8 residues pruned to eliminate duplicates Z: 30 37.849 2.273 0.627 0.592 0.966 0.448 CB 1.803 30 residues pruned to eliminate duplicates Z: 11 14.326 1.853 0.356 0.676 1.000 0.400 CB 1.534 11 residues pruned to eliminate duplicates Z: 27 36.175 2.164 1.011 0.553 0.962 0.577 CA 1.610 27 residues pruned to eliminate duplicates Z: 14 34.584 2.330 1.025 0.666 1.000 0.846 CB 1.743 14 residues pruned to eliminate duplicates Z: 28 21.079 2.027 0.494 0.363 0.963 0.630 CB 1.612 28 residues pruned to eliminate duplicates Z: 10 10.624 2.046 0.667 0.490 0.889 0.667 CB 1.181 10 residues pruned to eliminate duplicates Z: 7 5.968 1.692 0.696 0.553 1.000 1.000 N 0.806 Z: 14 24.564 2.162 0.919 0.513 0.923 0.769 CB 1.756 14 residues pruned to eliminate duplicates Z: 39 36.576 2.222 0.769 0.530 0.921 0.684 CB 1.591 39 residues pruned to eliminate duplicates Z: 7 12.430 1.830 0.477 0.800 1.000 0.500 CB 1.444 Z: 7 7.084 2.297 0.420 0.508 0.667 0.500 CB 1.320 7 residues pruned to eliminate duplicates Z: 15 25.049 2.094 1.181 0.481 0.857 0.643 CA 1.744 15 residues pruned to eliminate duplicates Z: 9 14.589 2.150 0.669 0.534 0.875 0.500 CA 1.588 9 residues pruned to eliminate duplicates Z: 7 8.867 1.977 1.002 0.518 0.667 0.667 CA 1.348 7 residues pruned to eliminate duplicates Z: 7 6.208 1.764 0.313 0.629 0.667 0.500 CA 1.454 7 residues pruned to eliminate duplicates Z: 10 10.302 1.896 0.099 0.712 0.889 0.556 CA 1.530 10 residues pruned to eliminate duplicates Z: 7 4.610 1.699 0.081 0.415 0.833 0.333 CB 1.344 Z: 26 15.855 1.863 0.749 0.434 0.800 0.680 CB 1.303 26 residues pruned to eliminate duplicates Z: 47 39.202 2.219 0.782 0.517 0.913 0.674 CB 1.575 55 residues pruned to eliminate duplicates Z: 15 28.598 2.266 0.909 0.612 1.000 0.857 CA 1.589 15 residues pruned to eliminate duplicates Z: 14 30.591 2.070 1.122 0.785 1.000 0.692 CA 1.503 14 residues pruned to eliminate duplicates Z: 11 12.035 1.844 1.005 0.409 0.900 0.500 CA 1.258 11 residues pruned to eliminate duplicates Z: 43 41.070 2.310 0.822 0.476 0.952 0.619 CB 1.619 43 residues pruned to eliminate duplicates Z: 8 17.056 1.938 0.844 0.878 1.000 0.571 CA 1.309 8 residues pruned to eliminate duplicates Z: 7 3.565 1.588 0.562 0.292 0.833 0.667 CA 0.890 7 residues pruned to eliminate duplicates Z: 31 27.747 2.230 0.705 0.437 0.900 0.567 CB 1.579 31 residues pruned to eliminate duplicates Z: 50 34.250 2.178 0.599 0.424 0.959 0.694 CB 1.585 50 residues pruned to eliminate duplicates Z: 16 15.006 2.076 0.603 0.503 0.867 0.333 CB 1.339 16 residues pruned to eliminate duplicates Z: 27 41.311 2.283 1.061 0.533 0.923 0.500 CB 1.806 27 residues pruned to eliminate duplicates Z: 7 6.213 1.659 0.229 0.792 0.833 0.500 CA 1.156 7 residues pruned to eliminate duplicates Z: 6 2.717 1.786 0.138 0.264 0.800 0.200 CB 0.978 6 residues pruned to eliminate duplicates Z: 6 10.202 1.908 0.095 0.821 1.000 1.000 CB 1.654 6 residues pruned to eliminate duplicates Z: 22 22.238 2.123 0.467 0.635 0.905 0.524 CB 1.517 22 residues pruned to eliminate duplicates Z: 17 15.388 1.864 0.678 0.436 0.875 0.625 C 1.502 17 residues pruned to eliminate duplicates Z: 6 3.237 1.332 0.102 0.828 0.800 0.600 CA 0.928 6 residues pruned to eliminate duplicates Z: 6 4.974 1.769 0.035 0.677 0.800 0.600 CA 1.291 6 residues pruned to eliminate duplicates Z: 8 3.847 1.691 0.425 0.584 0.857 0.429 CB 0.650 Z: 21 21.084 2.182 0.645 0.447 0.850 0.600 CA 1.632 21 residues pruned to eliminate duplicates Z: 10 7.768 1.745 0.675 0.495 0.778 0.556 CA 1.145 10 residues pruned to eliminate duplicates Z: 13 6.708 1.732 0.757 0.265 0.667 0.333 CA 1.248 13 residues pruned to eliminate duplicates Z: 6 11.137 1.943 0.302 0.675 1.000 0.800 CA 1.676 6 residues pruned to eliminate duplicates Z: 23 24.013 2.082 0.853 0.519 0.864 0.682 CB 1.508 23 residues pruned to eliminate duplicates Z: 9 9.251 1.663 0.937 0.385 0.875 0.625 C 1.311 9 residues pruned to eliminate duplicates Z: 8 6.132 1.706 0.081 0.409 1.000 0.571 O 1.383 8 residues pruned to eliminate duplicates Z: 9 9.156 1.712 0.768 0.538 0.750 0.625 C 1.375 9 residues pruned to eliminate duplicates Z: 20 12.628 2.055 0.375 0.336 0.789 0.526 CB 1.554 20 residues pruned to eliminate duplicates Z: 17 10.726 1.909 0.516 0.383 0.812 0.562 CB 1.291 17 residues pruned to eliminate duplicates Z: 18 11.482 2.106 0.606 0.355 0.706 0.471 CB 1.364 18 residues pruned to eliminate duplicates Z: 44 48.065 2.324 1.010 0.470 0.953 0.721 CB 1.697 44 residues pruned to eliminate duplicates Z: 24 36.818 2.351 0.803 0.518 0.957 0.609 CB 1.860 24 residues pruned to eliminate duplicates Z: 10 11.856 2.104 0.565 0.661 1.000 0.778 CB 1.034 10 residues pruned to eliminate duplicates Z: 7 6.468 2.013 0.461 0.441 0.667 0.500 CB 1.431 7 residues pruned to eliminate duplicates Z: 29 37.165 2.300 0.859 0.489 1.000 0.607 CB 1.660 29 residues pruned to eliminate duplicates Z: 10 6.097 1.542 0.694 0.418 0.778 0.333 CB 1.089 10 residues pruned to eliminate duplicates Z: 14 18.194 2.144 0.862 0.404 0.846 0.385 CB 1.654 13 residues pruned to eliminate duplicates Z: 21 43.040 2.273 1.241 0.612 1.000 0.650 CB 1.699 21 residues pruned to eliminate duplicates Z: 8 9.165 2.068 0.560 0.220 1.000 0.857 CA 1.491 8 residues pruned to eliminate duplicates Z: 30 38.549 2.243 0.869 0.528 1.000 0.621 CB 1.662 30 residues pruned to eliminate duplicates Z: 11 10.827 1.718 0.517 0.734 0.800 0.500 CB 1.332 11 residues pruned to eliminate duplicates Z: 8 5.604 1.677 0.413 0.536 0.857 0.714 N 1.007 Z: 9 4.593 1.385 0.320 0.489 0.750 0.625 CA 1.197 6 residues pruned to eliminate duplicates Z: 13 19.812 2.175 1.037 0.327 0.917 0.417 CA 1.703 13 residues pruned to eliminate duplicates 6 1.592 1.695 0.327 0.240 0.600 0.400 CB 0.713 ? Z: 6 24.854 2.351 0.899 0.889 1.000 0.800 CA 1.792 6 residues pruned to eliminate duplicates Z: 18 14.772 2.088 0.472 0.459 1.000 0.529 CB 1.215 18 residues pruned to eliminate duplicates Z: 38 31.376 2.187 0.864 0.488 0.838 0.514 CB 1.528 38 residues pruned to eliminate duplicates Z: 14 5.308 1.677 0.482 0.403 0.692 0.462 CB 0.948 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 17 15.774 2.017 0.647 0.482 0.812 0.562 CB 1.488 17 residues pruned to eliminate duplicates Z: 19 16.621 1.965 0.497 0.443 0.944 0.444 CB 1.495 20 residues pruned to eliminate duplicates Z: 9 4.596 1.711 0.342 0.444 0.625 0.375 CB 1.200 9 residues pruned to eliminate duplicates Z: 17 21.040 1.969 0.724 0.579 1.000 0.438 CB 1.436 17 residues pruned to eliminate duplicates Z: 7 3.085 1.749 0.114 0.507 0.833 0.167 CB 0.770 7 residues pruned to eliminate duplicates Z: 16 13.012 1.920 0.625 0.469 0.867 0.400 CB 1.283 16 residues pruned to eliminate duplicates Z: 21 14.147 1.943 0.674 0.332 0.800 0.400 CB 1.461 21 residues pruned to eliminate duplicates Z: 38 30.453 2.154 0.750 0.454 0.892 0.568 CB 1.561 38 residues pruned to eliminate duplicates Z: 15 20.692 2.212 0.868 0.501 0.929 0.571 CB 1.440 15 residues pruned to eliminate duplicates Z: 22 14.537 1.897 0.774 0.431 0.762 0.429 CB 1.328 18 residues pruned to eliminate duplicates Z: 8 5.826 1.894 0.894 0.332 0.571 0.286 CA 1.291 8 residues pruned to eliminate duplicates Z: 17 15.365 1.869 0.700 0.579 0.938 0.500 CB 1.195 17 residues pruned to eliminate duplicates Z: 30 24.289 2.166 0.579 0.492 0.862 0.483 CB 1.542 30 residues pruned to eliminate duplicates Z: 43 37.350 2.281 0.871 0.419 0.857 0.381 CB 1.714 43 residues pruned to eliminate duplicates Z: 28 22.634 2.194 0.507 0.457 0.889 0.556 CB 1.549 28 residues pruned to eliminate duplicates Z: 26 33.278 2.229 0.926 0.462 0.920 0.560 CB 1.750 26 residues pruned to eliminate duplicates Z: 35 35.195 2.249 0.747 0.517 0.912 0.647 CB 1.656 35 residues pruned to eliminate duplicates Z: 26 27.667 2.150 0.870 0.461 0.880 0.560 CB 1.628 26 residues pruned to eliminate duplicates Z: 30 52.933 2.479 0.987 0.488 1.000 0.552 CB 2.019 31 residues pruned to eliminate duplicates Z: 10 17.139 2.003 0.687 0.594 1.000 0.556 CA 1.545 10 residues pruned to eliminate duplicates Z: 31 42.640 2.378 0.835 0.447 0.967 0.500 CB 1.949 30 residues pruned to eliminate duplicates Z: 6 12.365 1.991 0.402 0.762 1.000 0.600 CB 1.569 Z: 7 6.344 1.747 0.013 0.668 1.000 0.500 CB 1.254 Z: 9 9.935 1.908 0.473 0.466 0.875 0.500 CA 1.478 Z: 9 10.165 1.897 0.686 0.492 0.875 0.500 CB 1.295 Z: 6 10.706 1.772 1.056 0.439 1.000 0.600 CB 1.400 Z: 6 5.002 1.703 0.093 0.366 1.000 0.600 C 1.387 6 residues pruned to eliminate duplicates Z: 29 40.764 2.345 0.899 0.479 0.964 0.571 CB 1.832 29 residues pruned to eliminate duplicates Z: 45 42.350 2.280 0.862 0.497 0.932 0.568 CB 1.618 45 residues pruned to eliminate duplicates Z: 45 45.055 2.322 0.874 0.467 0.932 0.545 CB 1.734 45 residues pruned to eliminate duplicates Z: 33 26.222 2.110 0.821 0.395 0.844 0.469 CB 1.597 33 residues pruned to eliminate duplicates Z: 44 43.502 2.281 0.883 0.498 0.953 0.628 CB 1.623 81 residues pruned to eliminate duplicates Z: 6 4.419 1.695 0.360 0.389 0.800 0.600 CA 1.206 6 residues pruned to eliminate duplicates Z: 18 24.560 2.118 1.105 0.406 0.882 0.412 CB 1.671 18 residues pruned to eliminate duplicates Z: 10 13.262 2.118 0.728 0.440 0.889 0.556 CB 1.446 10 residues pruned to eliminate duplicates Z: 28 30.889 2.266 0.771 0.448 0.926 0.556 CB 1.688 28 residues pruned to eliminate duplicates Z: 8 15.547 2.063 0.931 0.671 0.857 0.714 CA 1.471 8 residues pruned to eliminate duplicates Z: 16 19.222 2.019 0.850 0.439 0.867 0.667 CB 1.634 16 residues pruned to eliminate duplicates Z: 16 19.795 2.016 0.884 0.435 0.867 0.733 CB 1.660 16 residues pruned to eliminate duplicates Z: 17 19.901 1.992 0.812 0.473 0.875 0.688 CB 1.620 17 residues pruned to eliminate duplicates Z: 15 18.033 2.133 0.737 0.435 0.857 0.643 CB 1.623 15 residues pruned to eliminate duplicates Z: 10 20.027 2.065 1.334 0.460 0.889 0.667 C 1.623 10 residues pruned to eliminate duplicates Z: 9 21.659 2.190 1.312 0.495 0.875 0.500 C 1.736 9 residues pruned to eliminate duplicates Z: 9 25.387 2.189 1.322 0.509 1.000 0.625 C 1.749 9 residues pruned to eliminate duplicates Z: 38 30.890 2.221 0.631 0.526 0.838 0.514 CB 1.632 38 residues pruned to eliminate duplicates Z: 9 25.000 2.226 1.190 0.504 1.000 0.875 C 1.805 9 residues pruned to eliminate duplicates Z: 28 23.378 2.179 0.689 0.383 0.889 0.481 CB 1.558 28 residues pruned to eliminate duplicates Z: 37 34.914 2.343 0.725 0.398 0.889 0.556 CB 1.804 37 residues pruned to eliminate duplicates Z: 28 19.282 2.046 0.559 0.383 0.889 0.481 CB 1.483 28 residues pruned to eliminate duplicates Z: 23 25.744 2.246 0.796 0.403 0.864 0.455 CB 1.744 23 residues pruned to eliminate duplicates Z: 30 26.379 2.176 0.836 0.397 0.828 0.517 CB 1.651 30 residues pruned to eliminate duplicates Z: 70 43.681 2.149 0.777 0.469 0.899 0.493 CB 1.581 70 residues pruned to eliminate duplicates Z: 38 41.980 2.289 0.665 0.579 0.973 0.595 CB 1.725 38 residues pruned to eliminate duplicates Z: 13 24.267 2.468 0.656 0.496 1.000 0.583 CB 1.721 13 residues pruned to eliminate duplicates Z: 46 31.793 2.112 0.607 0.493 0.889 0.467 CB 1.582 46 residues pruned to eliminate duplicates Z: 62 42.613 2.274 0.795 0.421 0.869 0.574 CB 1.669 64 residues pruned to eliminate duplicates Z: 7 4.436 1.502 0.680 0.316 0.833 0.833 N 1.056 7 residues pruned to eliminate duplicates Z: 20 23.343 2.140 0.345 0.545 1.000 0.421 CB 1.780 20 residues pruned to eliminate duplicates Z: 47 39.654 2.232 0.746 0.513 0.935 0.543 CB 1.584 47 residues pruned to eliminate duplicates Z: 46 36.653 2.236 0.615 0.514 0.978 0.600 CB 1.526 46 residues pruned to eliminate duplicates Z: 18 26.462 2.225 0.537 0.619 0.941 0.471 CB 1.781 18 residues pruned to eliminate duplicates Z: 34 44.096 2.349 0.790 0.585 0.970 0.576 CB 1.736 34 residues pruned to eliminate duplicates Z: 42 46.705 2.306 0.751 0.572 0.976 0.537 CB 1.727 42 residues pruned to eliminate duplicates Z: 41 34.680 2.197 0.712 0.458 0.900 0.450 CB 1.692 41 residues pruned to eliminate duplicates Z: 19 24.626 2.172 0.725 0.577 0.833 0.389 CB 1.728 19 residues pruned to eliminate duplicates Z: 18 26.995 2.183 0.665 0.613 0.941 0.353 CB 1.720 18 residues pruned to eliminate duplicates Z: 35 38.438 2.286 0.680 0.575 0.971 0.529 CB 1.645 35 residues pruned to eliminate duplicates Z: 23 30.501 2.138 0.777 0.610 0.909 0.545 CA 1.697 23 residues pruned to eliminate duplicates Z: 43 40.055 2.198 0.833 0.522 0.881 0.548 CB 1.703 43 residues pruned to eliminate duplicates Z: 28 31.877 2.224 0.692 0.560 0.963 0.556 CB 1.597 28 residues pruned to eliminate duplicates Z: 35 34.751 2.256 0.660 0.519 0.941 0.618 CB 1.660 35 residues pruned to eliminate duplicates Z: 33 28.204 2.126 0.641 0.488 0.906 0.500 CB 1.596 33 residues pruned to eliminate duplicates Z: 50 42.822 2.278 0.752 0.503 0.918 0.531 CB 1.664 50 residues pruned to eliminate duplicates Z: 15 21.506 2.183 1.044 0.484 0.857 0.571 CB 1.527 15 residues pruned to eliminate duplicates Z: 16 16.451 2.031 0.769 0.454 0.933 0.667 CB 1.328 16 residues pruned to eliminate duplicates Z: 22 25.529 2.129 0.637 0.497 1.000 0.429 CB 1.603 22 residues pruned to eliminate duplicates Z: 17 17.984 2.099 0.765 0.480 0.875 0.625 CB 1.415 17 residues pruned to eliminate duplicates Z: 18 14.911 2.061 0.436 0.381 0.882 0.588 CB 1.572 18 residues pruned to eliminate duplicates Z: 20 14.377 1.978 0.607 0.351 0.895 0.579 CB 1.362 20 residues pruned to eliminate duplicates Z: 18 16.262 2.058 0.604 0.403 0.882 0.471 CB 1.500 18 residues pruned to eliminate duplicates Z: 18 14.340 2.030 0.729 0.403 0.824 0.588 CB 1.333 18 residues pruned to eliminate duplicates Z: 10 10.954 2.057 0.408 0.412 0.889 0.667 CB 1.554 10 residues pruned to eliminate duplicates Z: 16 18.322 2.120 0.883 0.413 0.933 0.467 CB 1.391 16 residues pruned to eliminate duplicates Z: 12 9.999 1.948 0.333 0.500 0.818 0.545 CB 1.419 12 residues pruned to eliminate duplicates Z: 16 15.695 1.989 0.402 0.508 1.000 0.800 CB 1.443 16 residues pruned to eliminate duplicates Z: 50 33.719 2.179 0.640 0.489 0.878 0.592 CB 1.553 50 residues pruned to eliminate duplicates Z: 64 42.464 2.178 0.726 0.410 0.921 0.603 CB 1.700 52 residues pruned to eliminate duplicates Z: 12 13.187 2.082 0.563 0.515 0.727 0.455 CB 1.655 12 residues pruned to eliminate duplicates Z: 40 41.270 2.233 0.828 0.550 0.974 0.615 CB 1.583 40 residues pruned to eliminate duplicates Z: 38 35.711 2.280 0.752 0.459 0.946 0.676 CB 1.620 38 residues pruned to eliminate duplicates Z: 28 33.371 2.292 0.749 0.491 0.963 0.704 CB 1.679 28 residues pruned to eliminate duplicates Z: 31 35.527 2.298 0.807 0.455 0.967 0.600 CA 1.691 31 residues pruned to eliminate duplicates Z: 34 40.350 2.289 0.816 0.528 0.970 0.697 CA 1.695 34 residues pruned to eliminate duplicates Z: 30 39.289 2.280 0.958 0.488 0.966 0.690 CB 1.714 30 residues pruned to eliminate duplicates Z: 43 31.285 2.095 0.776 0.439 0.952 0.524 CB 1.452 43 residues pruned to eliminate duplicates Z: 32 42.036 2.374 0.805 0.528 1.000 0.742 CB 1.712 32 residues pruned to eliminate duplicates Z: 27 34.494 2.296 0.784 0.476 1.000 0.692 CB 1.692 27 residues pruned to eliminate duplicates Z: 37 34.736 2.181 0.926 0.454 0.944 0.639 CB 1.530 37 residues pruned to eliminate duplicates Z: 53 40.173 2.264 0.798 0.416 0.904 0.519 CB 1.653 53 residues pruned to eliminate duplicates Z: 29 31.238 2.247 0.814 0.443 0.929 0.679 CB 1.653 29 residues pruned to eliminate duplicates Z: 41 35.181 2.150 0.784 0.479 0.950 0.650 CB 1.560 41 residues pruned to eliminate duplicates Z: 34 39.049 2.299 0.771 0.454 1.000 0.697 CB 1.750 34 residues pruned to eliminate duplicates Z: 33 35.407 2.231 0.798 0.481 0.969 0.625 CB 1.642 33 residues pruned to eliminate duplicates Z: 27 31.793 2.248 0.862 0.445 0.923 0.538 CB 1.707 27 residues pruned to eliminate duplicates Z: 31 31.343 2.253 0.686 0.462 0.967 0.633 CB 1.620 31 residues pruned to eliminate duplicates Z: 37 37.754 2.250 0.889 0.456 0.944 0.694 CB 1.639 37 residues pruned to eliminate duplicates Z: 34 34.134 2.270 0.739 0.426 0.970 0.636 CB 1.677 34 residues pruned to eliminate duplicates Z: 30 40.135 2.336 0.932 0.467 1.000 0.690 CB 1.707 30 residues pruned to eliminate duplicates Z: 41 42.910 2.268 0.863 0.470 0.975 0.600 CB 1.698 41 residues pruned to eliminate duplicates Z: 39 32.768 2.196 0.706 0.385 1.000 0.579 CB 1.602 39 residues pruned to eliminate duplicates Z: 35 38.665 2.322 0.782 0.467 0.971 0.794 CB 1.707 35 residues pruned to eliminate duplicates Z: 66 47.508 2.252 0.743 0.515 0.969 0.615 CB 1.526 66 residues pruned to eliminate duplicates Z: 12 11.205 1.924 0.643 0.296 0.909 0.364 CB 1.478 12 residues pruned to eliminate duplicates Z: 11 8.701 1.822 0.613 0.358 0.800 0.400 CA 1.364 Z: 6 8.985 1.977 0.955 0.428 0.800 0.600 CB 1.400 6 residues pruned to eliminate duplicates Z: 6 4.132 1.635 0.415 0.287 1.000 0.600 CB 1.014 6 residues pruned to eliminate duplicates Z: 12 10.053 1.744 0.771 0.334 1.000 0.455 CA 1.176 11 residues pruned to eliminate duplicates Z: 6 5.379 1.620 0.395 0.381 1.000 0.600 CB 1.208 6 residues pruned to eliminate duplicates 140 residues left after pruning, divided into chains as follows: A: 14 B: 116 C: 10 CC for partial structure against native data = 39.61 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.392, Connect. = 0.765 for dens.mod. cycle 1 = 0.300, Contrast = 0.455, Connect. = 0.790 for dens.mod. cycle 2 = 0.300, Contrast = 0.538, Connect. = 0.816 for dens.mod. cycle 3 = 0.300, Contrast = 0.547, Connect. = 0.819 for dens.mod. cycle 4 = 0.300, Contrast = 0.559, Connect. = 0.822 for dens.mod. cycle 5 = 0.300, Contrast = 0.565, Connect. = 0.824 for dens.mod. cycle 6 = 0.300, Contrast = 0.572, Connect. = 0.825 for dens.mod. cycle 7 = 0.300, Contrast = 0.576, Connect. = 0.826 for dens.mod. cycle 8 = 0.300, Contrast = 0.580, Connect. = 0.827 for dens.mod. cycle 9 = 0.300, Contrast = 0.582, Connect. = 0.828 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 988 peaks > 0.5 sigma used to seed fragment search Space for about 170 unique residues taking solvent into account 210 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 30 42.899 2.353 0.940 0.516 0.931 0.586 CB 1.845 B: 48 39.559 2.146 0.669 0.483 0.957 0.511 CB 1.713 35 residues pruned to eliminate duplicates C: 21 25.493 2.105 1.056 0.442 0.850 0.650 CB 1.645 D: 36 29.408 2.210 0.646 0.492 0.914 0.429 CB 1.506 E: 29 22.986 2.230 0.628 0.443 0.786 0.500 CB 1.616 29 residues pruned to eliminate duplicates F: 29 21.633 2.153 0.532 0.433 0.929 0.607 CB 1.431 29 residues pruned to eliminate duplicates G: 16 17.771 2.218 0.519 0.459 0.867 0.467 CB 1.638 15 residues pruned to eliminate duplicates H: 18 29.956 2.194 1.032 0.505 0.882 0.588 CB 1.837 21 residues pruned to eliminate duplicates I: 7 7.570 1.866 0.243 0.643 0.833 0.333 C 1.399 J: 48 28.370 2.123 0.599 0.420 0.894 0.404 CB 1.483 36 residues pruned to eliminate duplicates K: 14 17.551 2.352 0.611 0.471 0.846 0.462 CB 1.564 14 residues pruned to eliminate duplicates L: 45 36.806 2.259 0.586 0.510 0.932 0.500 CB 1.646 49 residues pruned to eliminate duplicates M: 31 46.511 2.344 0.947 0.502 1.000 0.567 CB 1.857 31 residues pruned to eliminate duplicates N: 17 16.732 1.971 0.799 0.524 0.812 0.562 CB 1.418 17 residues pruned to eliminate duplicates O: 60 37.784 2.201 0.605 0.489 0.915 0.610 CB 1.538 61 residues pruned to eliminate duplicates P: 7 5.982 1.836 -0.084 0.789 0.833 0.667 CA 1.352 7 residues pruned to eliminate duplicates Q: 9 17.332 2.131 1.197 0.424 0.875 0.750 C 1.619 9 residues pruned to eliminate duplicates R: 10 9.362 1.940 0.238 0.528 0.889 0.444 CA 1.422 10 residues pruned to eliminate duplicates S: 102 54.206 2.198 0.786 0.466 0.911 0.545 CB 1.561 114 residues pruned to eliminate duplicates T: 33 37.897 2.276 0.919 0.444 0.938 0.594 CB 1.734 U: 51 40.116 2.267 0.741 0.467 0.940 0.600 CB 1.582 51 residues pruned to eliminate duplicates V: 17 29.654 2.160 1.086 0.476 0.938 0.688 CA 1.798 17 residues pruned to eliminate duplicates W: 45 44.663 2.227 0.824 0.523 0.977 0.636 CB 1.658 33 residues pruned to eliminate duplicates X: 9 15.735 2.044 1.149 0.409 0.875 0.750 C 1.593 9 residues pruned to eliminate duplicates Y: 47 35.800 2.184 0.767 0.493 0.913 0.543 CB 1.509 47 residues pruned to eliminate duplicates Z: 15 20.314 2.300 0.614 0.406 0.929 0.571 CA 1.738 15 residues pruned to eliminate duplicates Z: 22 40.119 2.339 1.138 0.501 0.952 0.667 CB 1.837 22 residues pruned to eliminate duplicates Z: 13 17.549 2.056 0.947 0.397 0.917 0.667 CB 1.539 12 residues pruned to eliminate duplicates Z: 22 27.867 2.304 0.632 0.514 0.905 0.619 CB 1.764 22 residues pruned to eliminate duplicates Z: 37 32.455 2.185 0.745 0.497 0.917 0.583 CB 1.553 37 residues pruned to eliminate duplicates Z: 41 27.304 2.140 0.617 0.489 0.850 0.500 CB 1.484 41 residues pruned to eliminate duplicates Z: 28 26.850 2.244 0.603 0.507 0.889 0.556 CB 1.604 29 residues pruned to eliminate duplicates Z: 23 33.748 2.229 0.903 0.487 0.955 0.591 CB 1.801 23 residues pruned to eliminate duplicates Z: 29 25.895 2.244 0.822 0.319 0.821 0.464 CB 1.778 48 residues pruned to eliminate duplicates Z: 11 10.545 1.906 0.460 0.488 0.800 0.400 CB 1.517 11 residues pruned to eliminate duplicates Z: 7 15.338 2.188 0.439 0.702 1.000 0.833 CB 1.655 7 residues pruned to eliminate duplicates Z: 43 42.788 2.274 0.821 0.491 1.000 0.571 CB 1.609 43 residues pruned to eliminate duplicates Z: 7 16.289 2.155 0.682 0.833 1.000 0.500 CA 1.376 7 residues pruned to eliminate duplicates Z: 17 19.149 1.984 0.928 0.390 0.875 0.562 CA 1.607 Z: 31 34.893 2.321 0.781 0.475 0.933 0.633 CB 1.693 31 residues pruned to eliminate duplicates Z: 19 27.267 2.124 1.031 0.464 0.944 0.500 CB 1.636 18 residues pruned to eliminate duplicates Z: 12 12.860 1.945 0.374 0.523 1.000 0.727 CB 1.419 12 residues pruned to eliminate duplicates Z: 10 6.989 1.685 0.764 0.480 0.778 0.444 CB 1.028 Z: 6 23.994 2.313 1.035 0.858 1.000 0.800 CA 1.679 6 residues pruned to eliminate duplicates Z: 23 14.570 1.922 0.779 0.413 0.818 0.455 CB 1.217 17 residues pruned to eliminate duplicates Z: 33 24.361 2.172 0.737 0.419 0.781 0.500 CB 1.589 51 residues pruned to eliminate duplicates Z: 9 16.819 2.045 0.712 0.471 1.000 0.625 C 1.749 Z: 39 32.266 2.170 0.828 0.394 0.921 0.579 CB 1.604 39 residues pruned to eliminate duplicates Z: 40 37.292 2.228 0.863 0.481 0.897 0.667 CB 1.634 41 residues pruned to eliminate duplicates Z: 88 55.803 2.264 0.728 0.507 0.931 0.552 CB 1.632 107 residues pruned to eliminate duplicates Z: 44 39.007 2.222 0.802 0.472 0.907 0.651 CB 1.686 44 residues pruned to eliminate duplicates Z: 24 17.121 1.937 0.718 0.531 0.870 0.696 CB 1.197 24 residues pruned to eliminate duplicates Z: 8 8.519 1.678 0.482 0.804 0.857 0.571 CA 1.159 8 residues pruned to eliminate duplicates Z: 9 11.983 2.142 0.493 0.517 0.875 0.500 CB 1.489 9 residues pruned to eliminate duplicates Z: 10 10.190 2.001 0.761 0.317 0.778 0.444 CA 1.516 Z: 34 21.475 2.168 0.477 0.466 0.818 0.455 CB 1.477 34 residues pruned to eliminate duplicates Z: 11 9.324 1.932 0.223 0.681 0.800 0.500 CA 1.321 11 residues pruned to eliminate duplicates Z: 8 11.394 2.188 0.232 0.419 1.000 0.429 CB 1.738 17 residues pruned to eliminate duplicates Z: 46 33.625 2.183 0.588 0.486 0.933 0.556 CB 1.570 46 residues pruned to eliminate duplicates Z: 18 17.043 1.967 0.837 0.478 0.824 0.412 CB 1.420 18 residues pruned to eliminate duplicates Z: 20 22.501 2.195 0.852 0.423 0.842 0.421 CB 1.633 20 residues pruned to eliminate duplicates Z: 9 27.181 2.268 0.907 0.679 1.000 0.875 CB 1.884 9 residues pruned to eliminate duplicates Z: 6 12.323 2.001 0.646 0.569 1.000 0.600 CB 1.566 Z: 8 11.140 2.002 0.623 0.572 1.000 0.571 CB 1.208 8 residues pruned to eliminate duplicates Z: 29 30.127 2.245 0.614 0.480 1.000 0.643 CB 1.603 29 residues pruned to eliminate duplicates Z: 7 13.551 1.773 0.672 0.807 1.000 0.500 C 1.427 7 residues pruned to eliminate duplicates Z: 30 39.107 2.295 0.828 0.528 1.000 0.621 CB 1.685 30 residues pruned to eliminate duplicates Z: 49 38.135 2.232 0.782 0.475 0.917 0.604 CB 1.549 49 residues pruned to eliminate duplicates Z: 6 12.989 2.026 0.325 0.827 1.000 0.800 N 1.631 6 residues pruned to eliminate duplicates Z: 6 5.668 1.911 0.405 0.765 0.600 0.400 CB 1.243 6 residues pruned to eliminate duplicates Z: 32 34.627 2.204 0.836 0.478 0.968 0.645 CB 1.624 32 residues pruned to eliminate duplicates Z: 15 9.729 1.852 0.671 0.490 0.714 0.500 CB 1.188 15 residues pruned to eliminate duplicates Z: 9 14.227 2.029 0.156 0.789 1.000 0.375 CB 1.663 9 residues pruned to eliminate duplicates Z: 45 40.574 2.246 0.802 0.547 0.909 0.568 CB 1.588 45 residues pruned to eliminate duplicates Z: 15 13.023 1.987 0.625 0.442 0.786 0.643 CA 1.456 6 residues pruned to eliminate duplicates Z: 28 28.010 2.184 0.752 0.489 0.889 0.667 CB 1.602 43 residues pruned to eliminate duplicates Z: 18 19.622 2.213 0.571 0.430 0.882 0.529 CB 1.668 18 residues pruned to eliminate duplicates Z: 16 16.494 2.054 0.666 0.531 0.867 0.600 CB 1.393 16 residues pruned to eliminate duplicates Z: 8 22.585 1.995 1.149 0.819 1.000 0.571 CA 1.510 8 residues pruned to eliminate duplicates Z: 10 14.149 1.896 0.207 0.807 1.000 0.444 CA 1.577 10 residues pruned to eliminate duplicates Z: 8 15.549 2.205 0.763 0.571 0.857 0.714 CA 1.646 8 residues pruned to eliminate duplicates Z: 9 13.877 1.703 0.623 0.850 1.000 0.500 CA 1.315 9 residues pruned to eliminate duplicates Z: 34 32.054 2.241 0.753 0.444 0.879 0.576 CB 1.712 34 residues pruned to eliminate duplicates Z: 7 5.812 1.694 0.408 0.633 0.667 0.500 CA 1.317 7 residues pruned to eliminate duplicates Z: 19 15.318 2.113 0.261 0.438 0.944 0.611 CB 1.529 19 residues pruned to eliminate duplicates Z: 7 13.795 1.989 0.233 0.853 1.000 0.500 CB 1.698 7 residues pruned to eliminate duplicates Z: 24 26.569 2.249 0.435 0.597 0.957 0.522 CB 1.635 24 residues pruned to eliminate duplicates Z: 29 32.787 2.255 0.767 0.487 0.929 0.643 CB 1.697 29 residues pruned to eliminate duplicates Z: 32 37.941 2.300 0.836 0.527 1.000 0.710 CB 1.571 32 residues pruned to eliminate duplicates Z: 22 20.403 2.199 0.596 0.477 0.905 0.762 CB 1.435 22 residues pruned to eliminate duplicates Z: 7 15.660 2.209 0.669 0.748 1.000 0.833 CB 1.389 Z: 8 13.637 2.022 0.330 0.852 0.857 0.714 CB 1.654 8 residues pruned to eliminate duplicates Z: 9 12.406 1.932 0.527 0.671 0.875 0.750 CA 1.451 9 residues pruned to eliminate duplicates Z: 7 6.920 1.719 0.248 0.514 1.000 0.667 C 1.298 Z: 7 5.934 1.565 0.281 0.741 1.000 0.333 CB 0.974 7 residues pruned to eliminate duplicates Z: 12 14.769 2.164 0.397 0.603 1.000 0.727 CB 1.336 12 residues pruned to eliminate duplicates Z: 30 35.510 2.284 0.930 0.423 0.897 0.517 CB 1.807 30 residues pruned to eliminate duplicates Z: 32 24.575 1.974 0.683 0.445 0.871 0.516 CB 1.614 39 residues pruned to eliminate duplicates Z: 15 10.390 1.749 0.674 0.346 0.786 0.500 CA 1.426 15 residues pruned to eliminate duplicates Z: 35 30.701 2.283 0.682 0.427 0.912 0.559 CB 1.623 35 residues pruned to eliminate duplicates Z: 17 19.514 1.996 0.597 0.555 1.000 0.688 CB 1.451 17 residues pruned to eliminate duplicates Z: 24 27.296 2.227 0.566 0.591 0.957 0.826 CB 1.563 24 residues pruned to eliminate duplicates Z: 12 14.890 2.066 0.566 0.519 0.818 0.545 CA 1.665 12 residues pruned to eliminate duplicates Z: 18 13.382 1.902 0.743 0.435 0.824 0.471 CB 1.272 18 residues pruned to eliminate duplicates Z: 19 19.567 2.092 0.699 0.551 0.889 0.722 CB 1.389 19 residues pruned to eliminate duplicates Z: 10 7.082 1.763 0.502 0.400 0.778 0.444 CA 1.274 10 residues pruned to eliminate duplicates Z: 9 8.764 1.927 0.208 0.619 0.875 0.375 CB 1.360 9 residues pruned to eliminate duplicates Z: 9 12.607 2.032 0.269 0.717 0.875 0.375 CB 1.624 9 residues pruned to eliminate duplicates Z: 33 31.487 2.214 0.686 0.446 0.969 0.594 CB 1.627 33 residues pruned to eliminate duplicates Z: 40 29.523 2.250 0.970 0.340 0.821 0.487 CB 1.547 40 residues pruned to eliminate duplicates Z: 19 22.635 2.179 0.646 0.462 0.944 0.722 CB 1.637 19 residues pruned to eliminate duplicates Z: 32 31.983 2.200 0.572 0.603 0.935 0.581 CB 1.610 32 residues pruned to eliminate duplicates Z: 6 9.706 1.832 0.960 0.608 0.800 0.800 CB 1.364 Z: 7 8.282 1.682 0.743 0.555 0.833 0.667 CA 1.313 7 residues pruned to eliminate duplicates Z: 7 20.216 2.053 0.935 0.736 1.000 0.833 CA 1.681 7 residues pruned to eliminate duplicates Z: 21 20.717 2.138 0.607 0.474 0.850 0.650 CB 1.629 21 residues pruned to eliminate duplicates Z: 17 15.683 2.049 0.517 0.517 0.938 0.625 CB 1.323 17 residues pruned to eliminate duplicates Z: 17 14.485 2.054 0.587 0.378 0.875 0.438 CB 1.446 17 residues pruned to eliminate duplicates Z: 15 15.362 2.151 0.762 0.485 0.714 0.571 CB 1.541 15 residues pruned to eliminate duplicates Z: 41 41.234 2.290 0.854 0.509 0.950 0.625 CB 1.602 47 residues pruned to eliminate duplicates Z: 18 20.846 2.250 0.580 0.481 0.882 0.588 CB 1.644 24 residues pruned to eliminate duplicates Z: 8 20.740 1.924 1.061 0.815 1.000 0.571 CA 1.503 8 residues pruned to eliminate duplicates Z: 8 17.690 2.140 1.287 0.491 0.857 0.571 CA 1.609 8 residues pruned to eliminate duplicates Z: 18 15.274 1.973 0.707 0.505 0.765 0.529 CB 1.432 18 residues pruned to eliminate duplicates Z: 7 2.128 1.367 0.183 0.440 0.667 0.500 C 0.857 Z: 30 39.630 2.315 0.851 0.533 1.000 0.655 CB 1.663 30 residues pruned to eliminate duplicates Z: 42 30.710 2.069 0.813 0.421 0.902 0.585 CA 1.539 42 residues pruned to eliminate duplicates Z: 21 17.755 2.003 0.596 0.526 0.950 0.550 CB 1.275 21 residues pruned to eliminate duplicates Z: 34 27.660 2.214 0.542 0.423 0.909 0.636 CB 1.682 34 residues pruned to eliminate duplicates Z: 22 19.149 1.970 0.683 0.468 0.905 0.571 CB 1.439 22 residues pruned to eliminate duplicates Z: 20 15.626 1.879 0.945 0.283 0.842 0.579 C 1.489 Z: 33 32.646 2.250 0.669 0.512 0.969 0.750 CB 1.567 33 residues pruned to eliminate duplicates Z: 17 13.703 1.866 0.542 0.541 0.812 0.562 CB 1.407 17 residues pruned to eliminate duplicates Z: 47 24.412 2.079 0.465 0.430 0.804 0.522 CB 1.580 67 residues pruned to eliminate duplicates Z: 7 8.026 1.731 0.901 0.540 0.667 0.500 CB 1.437 Z: 8 5.061 1.472 0.304 0.634 1.000 0.857 CB 0.878 Z: 32 30.924 2.276 0.761 0.514 0.903 0.645 CB 1.513 32 residues pruned to eliminate duplicates Z: 8 16.433 2.375 0.501 0.525 1.000 0.571 CB 1.699 8 residues pruned to eliminate duplicates Z: 58 44.291 2.187 0.707 0.537 0.930 0.544 CB 1.631 65 residues pruned to eliminate duplicates Z: 14 14.814 2.207 0.522 0.503 0.769 0.615 CB 1.586 14 residues pruned to eliminate duplicates Z: 48 35.880 2.180 0.756 0.471 0.894 0.468 CB 1.576 48 residues pruned to eliminate duplicates Z: 6 9.276 1.836 0.734 0.753 0.800 0.600 CB 1.300 6 residues pruned to eliminate duplicates Z: 28 25.865 2.239 0.657 0.458 0.963 0.667 CB 1.455 28 residues pruned to eliminate duplicates Z: 7 15.369 1.987 0.380 0.878 1.000 0.667 CA 1.661 7 residues pruned to eliminate duplicates Z: 7 4.384 1.643 0.797 0.177 0.833 0.667 CA 1.074 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 17 21.164 2.057 0.773 0.534 0.938 0.500 CB 1.496 17 residues pruned to eliminate duplicates Z: 17 21.360 2.028 0.847 0.568 0.938 0.500 CB 1.423 17 residues pruned to eliminate duplicates Z: 8 3.780 1.727 0.532 0.368 0.857 0.286 CB 0.726 8 residues pruned to eliminate duplicates Z: 19 13.946 1.911 0.724 0.391 0.778 0.500 CB 1.440 19 residues pruned to eliminate duplicates Z: 17 12.664 1.947 0.586 0.404 0.812 0.500 CB 1.395 17 residues pruned to eliminate duplicates Z: 23 22.786 2.111 0.807 0.454 0.864 0.364 CB 1.546 23 residues pruned to eliminate duplicates Z: 18 12.088 1.923 0.644 0.460 0.706 0.471 CB 1.369 18 residues pruned to eliminate duplicates Z: 18 15.141 1.963 0.613 0.481 0.824 0.588 CB 1.435 18 residues pruned to eliminate duplicates Z: 22 15.155 1.957 0.845 0.505 0.810 0.571 CB 1.126 22 residues pruned to eliminate duplicates Z: 18 14.230 2.020 0.916 0.446 0.706 0.471 CB 1.336 18 residues pruned to eliminate duplicates Z: 16 19.293 2.292 0.533 0.391 0.867 0.467 CB 1.836 16 residues pruned to eliminate duplicates Z: 44 45.149 2.322 0.935 0.516 0.907 0.558 CB 1.662 44 residues pruned to eliminate duplicates Z: 38 34.340 2.196 0.902 0.419 0.865 0.432 CB 1.702 38 residues pruned to eliminate duplicates Z: 43 41.825 2.289 0.814 0.531 0.929 0.548 CB 1.624 43 residues pruned to eliminate duplicates Z: 31 45.573 2.334 1.028 0.501 0.967 0.633 CB 1.816 31 residues pruned to eliminate duplicates Z: 22 32.808 2.271 0.827 0.518 0.952 0.571 CB 1.780 22 residues pruned to eliminate duplicates Z: 62 55.382 2.333 0.882 0.492 0.934 0.721 CB 1.742 41 residues pruned to eliminate duplicates Z: 6 10.651 2.147 0.726 0.610 0.800 0.600 CA 1.447 6 residues pruned to eliminate duplicates Z: 56 47.314 2.297 0.845 0.492 0.891 0.600 CB 1.704 56 residues pruned to eliminate duplicates Z: 36 34.771 2.223 0.857 0.500 0.914 0.600 CB 1.557 36 residues pruned to eliminate duplicates Z: 31 39.913 2.259 1.069 0.477 0.967 0.567 CB 1.650 31 residues pruned to eliminate duplicates Z: 43 39.764 2.273 0.888 0.485 0.881 0.500 CB 1.649 43 residues pruned to eliminate duplicates Z: 44 50.000 2.322 0.906 0.539 0.930 0.535 CB 1.783 44 residues pruned to eliminate duplicates Z: 43 42.053 2.257 0.857 0.503 0.952 0.524 CB 1.620 43 residues pruned to eliminate duplicates Z: 31 47.794 2.388 0.938 0.535 1.000 0.633 CB 1.822 30 residues pruned to eliminate duplicates Z: 7 15.369 2.050 0.738 0.498 1.000 0.333 CB 1.765 7 residues pruned to eliminate duplicates Z: 32 43.417 2.339 1.032 0.518 0.935 0.613 CB 1.723 32 residues pruned to eliminate duplicates Z: 44 40.753 2.227 0.881 0.503 0.930 0.605 CB 1.591 44 residues pruned to eliminate duplicates Z: 55 47.565 2.285 0.747 0.511 0.963 0.500 CB 1.666 55 residues pruned to eliminate duplicates Z: 30 33.506 2.280 0.817 0.436 0.897 0.517 CB 1.789 30 residues pruned to eliminate duplicates Z: 10 18.455 2.389 0.910 0.383 0.889 0.222 CB 1.718 Z: 6 7.346 1.771 0.739 0.431 1.000 1.000 C 1.145 Z: 6 5.976 1.598 1.445 0.346 0.800 0.600 C 1.011 4 residues pruned to eliminate duplicates Z: 7 9.208 1.628 1.134 0.526 1.000 0.667 CB 1.054 7 residues pruned to eliminate duplicates Z: 6 5.086 1.797 0.134 0.370 1.000 0.400 CA 1.282 6 residues pruned to eliminate duplicates Z: 35 20.757 2.081 0.528 0.365 0.824 0.588 CB 1.572 43 residues pruned to eliminate duplicates Z: 44 37.039 2.156 0.643 0.488 0.953 0.488 CB 1.692 44 residues pruned to eliminate duplicates Z: 16 13.904 2.268 0.568 0.387 0.733 0.533 CB 1.551 16 residues pruned to eliminate duplicates Z: 31 34.824 2.319 0.517 0.582 0.967 0.500 CB 1.728 31 residues pruned to eliminate duplicates Z: 30 38.684 2.319 0.928 0.525 0.931 0.483 CB 1.684 41 residues pruned to eliminate duplicates Z: 6 4.524 1.781 0.098 0.437 1.000 0.800 CA 1.104 6 residues pruned to eliminate duplicates Z: 37 38.784 2.269 0.708 0.562 0.917 0.528 CB 1.714 37 residues pruned to eliminate duplicates Z: 38 44.367 2.325 0.751 0.571 0.946 0.514 CB 1.768 38 residues pruned to eliminate duplicates Z: 20 24.903 2.098 0.530 0.619 1.000 0.474 CA 1.591 20 residues pruned to eliminate duplicates Z: 41 42.994 2.347 0.729 0.559 0.950 0.500 CB 1.665 41 residues pruned to eliminate duplicates Z: 36 33.270 2.172 0.670 0.581 0.943 0.571 CB 1.520 36 residues pruned to eliminate duplicates Z: 43 41.962 2.334 0.708 0.527 0.905 0.548 CB 1.748 43 residues pruned to eliminate duplicates Z: 43 32.366 2.232 0.596 0.467 0.905 0.452 CB 1.603 43 residues pruned to eliminate duplicates Z: 33 33.926 2.231 0.638 0.571 0.938 0.594 CB 1.634 33 residues pruned to eliminate duplicates Z: 22 25.244 2.155 0.582 0.543 0.952 0.476 CB 1.626 22 residues pruned to eliminate duplicates Z: 30 37.387 2.339 0.708 0.574 0.931 0.517 CB 1.737 30 residues pruned to eliminate duplicates Z: 39 36.560 2.270 0.666 0.512 0.921 0.500 CB 1.684 39 residues pruned to eliminate duplicates Z: 18 22.736 2.112 0.635 0.577 0.824 0.412 C 1.800 18 residues pruned to eliminate duplicates Z: 19 30.239 2.181 0.777 0.580 0.944 0.556 CA 1.803 19 residues pruned to eliminate duplicates Z: 31 32.429 2.289 0.532 0.546 0.900 0.567 CB 1.792 31 residues pruned to eliminate duplicates Z: 49 35.602 2.170 0.610 0.508 0.896 0.583 CB 1.629 49 residues pruned to eliminate duplicates Z: 36 35.895 2.211 0.683 0.522 0.971 0.571 CB 1.643 36 residues pruned to eliminate duplicates Z: 19 20.177 2.028 0.555 0.582 0.944 0.722 CB 1.476 19 residues pruned to eliminate duplicates Z: 18 19.300 2.095 0.649 0.482 0.882 0.588 CB 1.564 18 residues pruned to eliminate duplicates Z: 16 13.919 2.163 0.515 0.385 0.867 0.467 CB 1.429 16 residues pruned to eliminate duplicates Z: 17 13.194 2.046 0.674 0.350 0.812 0.375 CB 1.393 17 residues pruned to eliminate duplicates Z: 17 14.970 2.095 0.614 0.422 0.875 0.562 CB 1.372 17 residues pruned to eliminate duplicates Z: 54 36.191 2.181 0.666 0.466 0.906 0.642 CB 1.563 54 residues pruned to eliminate duplicates Z: 16 17.387 2.233 0.604 0.443 0.933 0.600 CB 1.425 16 residues pruned to eliminate duplicates Z: 17 15.456 2.061 0.723 0.402 0.875 0.500 CB 1.379 17 residues pruned to eliminate duplicates Z: 53 44.924 2.267 0.674 0.525 0.962 0.673 CB 1.666 53 residues pruned to eliminate duplicates Z: 18 16.783 2.100 0.666 0.464 0.882 0.529 CB 1.368 18 residues pruned to eliminate duplicates Z: 46 36.545 2.198 0.574 0.487 0.978 0.644 CB 1.631 46 residues pruned to eliminate duplicates Z: 51 26.275 2.135 0.472 0.410 0.860 0.520 CB 1.511 51 residues pruned to eliminate duplicates Z: 16 10.670 2.096 0.572 0.282 0.800 0.400 CB 1.335 16 residues pruned to eliminate duplicates Z: 17 11.324 2.099 0.422 0.332 0.875 0.500 CB 1.303 17 residues pruned to eliminate duplicates Z: 22 20.798 2.165 0.689 0.389 0.905 0.524 CB 1.543 22 residues pruned to eliminate duplicates Z: 63 44.568 2.241 0.709 0.491 0.919 0.581 CB 1.622 63 residues pruned to eliminate duplicates Z: 78 52.461 2.300 0.627 0.464 0.974 0.558 CB 1.700 78 residues pruned to eliminate duplicates Z: 17 18.235 2.051 0.553 0.576 0.938 0.625 CB 1.419 17 residues pruned to eliminate duplicates Z: 36 37.545 2.250 0.736 0.538 0.971 0.629 CB 1.612 36 residues pruned to eliminate duplicates Z: 29 32.480 2.298 0.705 0.475 0.964 0.571 CB 1.666 29 residues pruned to eliminate duplicates Z: 31 33.255 2.286 0.713 0.509 1.000 0.533 CB 1.537 31 residues pruned to eliminate duplicates Z: 39 31.317 2.281 0.700 0.394 0.921 0.579 CB 1.590 39 residues pruned to eliminate duplicates Z: 37 32.821 2.206 0.679 0.496 0.944 0.639 CB 1.570 37 residues pruned to eliminate duplicates Z: 33 35.458 2.252 0.733 0.464 1.000 0.531 CB 1.666 33 residues pruned to eliminate duplicates Z: 29 40.956 2.368 0.977 0.498 1.000 0.643 CB 1.656 29 residues pruned to eliminate duplicates Z: 29 38.800 2.372 0.815 0.528 0.964 0.679 CB 1.718 29 residues pruned to eliminate duplicates Z: 33 40.861 2.286 0.864 0.499 1.000 0.719 CB 1.697 33 residues pruned to eliminate duplicates Z: 28 36.256 2.342 0.776 0.500 1.000 0.556 CB 1.677 28 residues pruned to eliminate duplicates Z: 36 36.879 2.282 0.749 0.461 1.000 0.657 CB 1.625 36 residues pruned to eliminate duplicates Z: 24 44.589 2.384 1.026 0.640 1.000 0.696 CB 1.689 24 residues pruned to eliminate duplicates Z: 38 35.202 2.238 0.703 0.471 0.946 0.595 CB 1.653 38 residues pruned to eliminate duplicates Z: 31 32.664 2.250 0.759 0.474 0.933 0.667 CB 1.658 31 residues pruned to eliminate duplicates Z: 33 38.516 2.354 0.782 0.494 0.969 0.656 CB 1.685 33 residues pruned to eliminate duplicates Z: 37 35.382 2.178 0.845 0.478 0.972 0.611 CB 1.542 37 residues pruned to eliminate duplicates Z: 33 28.729 2.171 0.681 0.477 0.906 0.531 CB 1.572 33 residues pruned to eliminate duplicates Z: 38 29.962 2.218 0.734 0.413 0.892 0.568 CB 1.573 38 residues pruned to eliminate duplicates Z: 51 35.014 2.166 0.612 0.483 0.900 0.520 CB 1.603 51 residues pruned to eliminate duplicates Z: 33 37.881 2.269 0.835 0.500 0.969 0.688 CB 1.660 33 residues pruned to eliminate duplicates Z: 29 31.197 2.272 0.736 0.459 0.964 0.714 CB 1.617 29 residues pruned to eliminate duplicates Z: 64 51.366 2.275 0.755 0.480 0.952 0.587 CB 1.736 64 residues pruned to eliminate duplicates Z: 31 32.514 2.233 0.833 0.450 0.933 0.633 CA 1.636 31 residues pruned to eliminate duplicates Z: 32 37.831 2.343 0.791 0.505 0.968 0.710 CB 1.665 32 residues pruned to eliminate duplicates Z: 32 35.912 2.245 0.768 0.550 0.968 0.677 CB 1.599 32 residues pruned to eliminate duplicates Z: 29 33.701 2.287 0.777 0.447 0.964 0.500 CB 1.717 29 residues pruned to eliminate duplicates Z: 43 40.833 2.323 0.856 0.421 0.905 0.595 CB 1.754 43 residues pruned to eliminate duplicates Z: 51 46.778 2.296 0.768 0.476 0.960 0.640 CB 1.740 51 residues pruned to eliminate duplicates Z: 12 11.035 1.822 0.881 0.258 1.000 0.455 CA 1.280 Z: 6 7.697 1.904 0.952 0.409 0.800 0.600 CA 1.275 6 residues pruned to eliminate duplicates Z: 10 14.228 1.949 0.921 0.348 1.000 0.444 CA 1.492 12 residues pruned to eliminate duplicates Z: 6 5.058 1.662 0.693 0.319 0.800 0.400 CA 1.226 6 residues pruned to eliminate duplicates 124 residues left after pruning, divided into chains as follows: A: 12 B: 103 C: 9 CC for partial structure against native data = 34.95 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.392, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.459, Connect. = 0.785 for dens.mod. cycle 2 = 0.300, Contrast = 0.540, Connect. = 0.814 for dens.mod. cycle 3 = 0.300, Contrast = 0.547, Connect. = 0.817 for dens.mod. cycle 4 = 0.300, Contrast = 0.559, Connect. = 0.821 for dens.mod. cycle 5 = 0.300, Contrast = 0.564, Connect. = 0.823 for dens.mod. cycle 6 = 0.300, Contrast = 0.572, Connect. = 0.825 for dens.mod. cycle 7 = 0.300, Contrast = 0.575, Connect. = 0.826 for dens.mod. cycle 8 = 0.300, Contrast = 0.580, Connect. = 0.827 for dens.mod. cycle 9 = 0.300, Contrast = 0.581, Connect. = 0.827 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 968 peaks > 0.5 sigma used to seed fragment search Space for about 170 unique residues taking solvent into account 205 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 55 47.906 2.343 0.797 0.463 0.926 0.556 CB 1.736 B: 36 39.393 2.275 0.902 0.527 0.886 0.629 CB 1.691 37 residues pruned to eliminate duplicates C: 40 35.317 2.197 0.572 0.508 0.974 0.615 CB 1.668 21 residues pruned to eliminate duplicates D: 33 38.404 2.356 0.815 0.461 1.000 0.625 CB 1.652 E: 41 43.240 2.292 0.832 0.513 0.950 0.525 CB 1.692 38 residues pruned to eliminate duplicates F: 45 40.654 2.292 0.878 0.480 0.909 0.568 CB 1.599 45 residues pruned to eliminate duplicates G: 14 16.998 2.324 0.427 0.451 1.000 0.692 CB 1.495 14 residues pruned to eliminate duplicates H: 62 39.833 2.177 0.728 0.488 0.902 0.557 CB 1.523 51 residues pruned to eliminate duplicates I: 20 22.873 2.144 0.759 0.512 0.789 0.316 CA 1.742 20 residues pruned to eliminate duplicates J: 27 26.769 2.115 0.666 0.517 0.962 0.462 CB 1.524 27 residues pruned to eliminate duplicates K: 71 51.317 2.309 0.708 0.516 0.929 0.529 CB 1.649 71 residues pruned to eliminate duplicates L: 22 41.226 2.287 1.112 0.578 0.952 0.619 CB 1.814 22 residues pruned to eliminate duplicates M: 44 43.709 2.349 0.825 0.436 0.930 0.558 CB 1.785 44 residues pruned to eliminate duplicates N: 29 31.108 2.195 0.964 0.430 0.929 0.464 CB 1.579 29 residues pruned to eliminate duplicates O: 43 47.286 2.379 0.890 0.524 0.929 0.643 CB 1.707 43 residues pruned to eliminate duplicates P: 44 46.495 2.250 0.967 0.483 0.977 0.535 CB 1.668 44 residues pruned to eliminate duplicates Q: 6 14.727 1.998 0.662 0.824 1.000 0.400 CA 1.498 6 residues pruned to eliminate duplicates R: 8 4.399 1.799 0.918 0.323 0.571 0.429 CB 1.024 S: 15 19.440 2.247 0.792 0.485 0.929 0.500 CB 1.411 17 residues pruned to eliminate duplicates T: 49 32.474 2.101 0.673 0.511 0.917 0.583 CB 1.438 49 residues pruned to eliminate duplicates U: 34 27.171 2.140 0.791 0.417 0.939 0.545 CB 1.432 34 residues pruned to eliminate duplicates V: 6 7.443 1.862 0.598 0.485 1.000 0.600 CB 1.136 6 residues pruned to eliminate duplicates W: 25 31.967 2.237 0.967 0.456 0.917 0.583 CB 1.692 25 residues pruned to eliminate duplicates X: 38 27.855 2.254 0.465 0.497 0.892 0.514 CB 1.560 35 residues pruned to eliminate duplicates Y: 8 10.583 1.930 0.687 0.470 0.857 0.857 C 1.477 8 residues pruned to eliminate duplicates Z: 13 20.718 2.239 0.989 0.384 0.917 0.583 CB 1.659 6 residues pruned to eliminate duplicates Z: 40 32.157 2.149 0.763 0.397 0.923 0.590 CB 1.641 40 residues pruned to eliminate duplicates Z: 43 43.341 2.330 0.812 0.472 0.952 0.595 CB 1.711 43 residues pruned to eliminate duplicates Z: 37 40.344 2.210 0.910 0.496 0.889 0.528 CB 1.800 37 residues pruned to eliminate duplicates Z: 8 6.009 1.817 0.050 0.331 1.000 0.571 N 1.431 8 residues pruned to eliminate duplicates Z: 36 29.755 2.134 0.698 0.488 0.943 0.571 CB 1.490 36 residues pruned to eliminate duplicates Z: 7 21.278 2.177 0.878 0.779 1.000 0.667 CA 1.662 7 residues pruned to eliminate duplicates Z: 15 11.104 1.840 0.790 0.534 0.929 0.500 CB 0.939 8 residues pruned to eliminate duplicates Z: 47 44.460 2.289 0.879 0.526 0.848 0.522 CB 1.751 47 residues pruned to eliminate duplicates Z: 7 27.528 2.204 1.063 0.851 1.000 0.667 CA 1.830 7 residues pruned to eliminate duplicates Z: 6 19.782 2.261 0.714 0.849 1.000 1.000 CA 1.691 6 residues pruned to eliminate duplicates Z: 15 22.090 2.294 0.785 0.373 0.929 0.500 CB 1.779 15 residues pruned to eliminate duplicates Z: 43 45.076 2.333 0.824 0.536 0.905 0.571 CB 1.744 43 residues pruned to eliminate duplicates Z: 31 36.048 2.239 1.106 0.391 0.900 0.567 CB 1.741 31 residues pruned to eliminate duplicates Z: 29 26.626 2.209 0.864 0.445 0.821 0.464 CB 1.574 29 residues pruned to eliminate duplicates Z: 7 8.377 2.124 -0.145 0.576 1.000 0.500 CA 1.750 7 residues pruned to eliminate duplicates Z: 23 22.665 2.200 0.703 0.425 0.864 0.591 CB 1.614 23 residues pruned to eliminate duplicates Z: 9 14.965 2.002 0.953 0.436 0.875 0.750 CA 1.653 9 residues pruned to eliminate duplicates Z: 7 11.392 2.088 0.852 0.772 0.667 0.500 CA 1.419 7 residues pruned to eliminate duplicates Z: 19 16.433 2.122 0.561 0.458 0.944 0.444 CB 1.293 19 residues pruned to eliminate duplicates Z: 8 16.999 2.100 0.874 0.623 1.000 0.857 CB 1.454 9 residues pruned to eliminate duplicates Z: 34 34.592 2.293 0.618 0.512 0.970 0.636 CB 1.655 34 residues pruned to eliminate duplicates Z: 11 12.000 1.857 0.196 0.793 0.900 0.300 CA 1.468 11 residues pruned to eliminate duplicates Z: 52 41.128 2.197 0.831 0.491 0.882 0.549 CB 1.638 74 residues pruned to eliminate duplicates Z: 8 15.303 2.033 0.831 0.619 1.000 0.714 CB 1.388 8 residues pruned to eliminate duplicates Z: 7 7.138 1.643 0.248 0.798 0.833 0.667 C 1.314 7 residues pruned to eliminate duplicates Z: 26 15.178 2.074 0.376 0.374 0.800 0.480 CB 1.522 Z: 39 35.113 2.266 0.670 0.504 0.921 0.605 CB 1.628 39 residues pruned to eliminate duplicates Z: 18 8.959 1.958 0.506 0.324 0.824 0.588 CB 1.087 18 residues pruned to eliminate duplicates Z: 12 18.471 1.955 0.802 0.693 1.000 0.727 CB 1.325 12 residues pruned to eliminate duplicates Z: 8 11.429 1.900 0.971 0.349 0.857 0.714 N 1.585 4 residues pruned to eliminate duplicates Z: 18 19.128 2.003 0.759 0.555 0.824 0.529 CB 1.516 18 residues pruned to eliminate duplicates Z: 23 26.833 2.303 0.647 0.579 0.864 0.591 CB 1.619 49 residues pruned to eliminate duplicates Z: 9 10.779 1.755 0.758 0.622 0.875 0.625 CB 1.258 9 residues pruned to eliminate duplicates Z: 20 15.636 2.083 0.577 0.433 0.895 0.579 CB 1.309 20 residues pruned to eliminate duplicates Z: 9 14.646 2.121 0.782 0.541 0.875 0.625 CB 1.504 Z: 32 31.683 2.296 0.674 0.465 1.000 0.613 CB 1.534 32 residues pruned to eliminate duplicates Z: 31 46.140 2.432 0.921 0.507 1.000 0.633 CB 1.791 31 residues pruned to eliminate duplicates Z: 7 10.905 1.675 0.840 0.547 1.000 0.833 CB 1.380 7 residues pruned to eliminate duplicates Z: 9 12.343 1.804 0.696 0.658 0.875 0.750 CA 1.408 9 residues pruned to eliminate duplicates Z: 6 2.707 1.716 0.136 0.298 0.600 0.400 CA 1.297 6 residues pruned to eliminate duplicates Z: 9 11.879 2.002 0.100 0.805 0.875 0.500 CA 1.670 9 residues pruned to eliminate duplicates Z: 46 32.685 2.202 0.682 0.472 0.867 0.600 CB 1.562 64 residues pruned to eliminate duplicates Z: 10 14.682 1.852 1.053 0.452 0.889 0.778 C 1.521 Z: 31 31.732 2.209 0.783 0.493 1.000 0.700 CB 1.481 31 residues pruned to eliminate duplicates Z: 15 11.861 1.601 0.710 0.528 0.857 0.643 CA 1.314 8 residues pruned to eliminate duplicates Z: 35 26.416 2.173 0.632 0.456 0.853 0.441 CB 1.566 35 residues pruned to eliminate duplicates Z: 8 14.548 2.202 0.851 0.623 0.857 0.857 CA 1.402 8 residues pruned to eliminate duplicates Z: 6 11.186 1.988 0.277 0.757 1.000 0.400 CB 1.568 6 residues pruned to eliminate duplicates Z: 8 7.354 1.937 0.064 0.419 1.000 0.571 CB 1.468 8 residues pruned to eliminate duplicates Z: 18 16.922 2.098 0.586 0.498 0.882 0.471 CB 1.401 9 residues pruned to eliminate duplicates Z: 6 14.983 2.108 1.200 0.580 0.800 0.800 CA 1.673 6 residues pruned to eliminate duplicates Z: 8 11.339 1.858 0.668 0.845 0.857 0.857 CA 1.200 8 residues pruned to eliminate duplicates Z: 7 13.176 1.896 0.474 0.795 1.000 0.500 CB 1.487 7 residues pruned to eliminate duplicates Z: 10 6.827 1.841 0.251 0.682 0.556 0.556 CA 1.505 10 residues pruned to eliminate duplicates Z: 9 11.222 1.992 0.695 0.600 0.750 0.625 CB 1.424 7 residues pruned to eliminate duplicates Z: 8 14.389 2.027 1.138 0.582 0.714 0.714 CA 1.624 8 residues pruned to eliminate duplicates Z: 10 14.209 2.071 0.308 0.667 0.889 0.333 CA 1.686 10 residues pruned to eliminate duplicates Z: 27 34.058 2.324 0.754 0.465 0.962 0.577 CB 1.766 27 residues pruned to eliminate duplicates Z: 43 47.291 2.360 0.831 0.500 0.976 0.571 CB 1.730 43 residues pruned to eliminate duplicates Z: 7 7.552 1.678 0.251 0.754 1.000 0.500 CB 1.171 7 residues pruned to eliminate duplicates Z: 8 10.151 1.717 0.757 0.756 0.857 0.429 CB 1.181 8 residues pruned to eliminate duplicates Z: 6 10.205 1.913 0.247 0.849 1.000 0.600 CA 1.418 6 residues pruned to eliminate duplicates Z: 23 19.261 2.052 0.640 0.427 0.909 0.591 CB 1.448 23 residues pruned to eliminate duplicates Z: 27 33.229 2.231 0.973 0.436 0.962 0.462 CB 1.646 27 residues pruned to eliminate duplicates Z: 23 25.684 2.121 0.730 0.531 1.000 0.727 CB 1.448 23 residues pruned to eliminate duplicates Z: 15 16.881 2.112 0.600 0.396 0.857 0.429 CA 1.738 15 residues pruned to eliminate duplicates Z: 21 21.795 2.168 0.627 0.497 0.950 0.600 CB 1.459 21 residues pruned to eliminate duplicates Z: 13 17.123 2.172 0.824 0.468 0.833 0.667 CB 1.548 13 residues pruned to eliminate duplicates Z: 31 34.497 2.201 0.638 0.601 0.967 0.567 CB 1.642 31 residues pruned to eliminate duplicates Z: 19 11.488 2.060 0.450 0.395 0.778 0.500 CB 1.302 20 residues pruned to eliminate duplicates Z: 43 21.982 1.985 0.553 0.404 0.857 0.595 CB 1.420 43 residues pruned to eliminate duplicates Z: 14 9.510 1.761 0.606 0.308 0.846 0.308 CB 1.364 9 residues pruned to eliminate duplicates Z: 12 9.526 1.975 0.120 0.504 1.000 0.727 CB 1.292 11 residues pruned to eliminate duplicates Z: 47 41.453 2.284 0.776 0.481 0.891 0.565 CB 1.723 47 residues pruned to eliminate duplicates Z: 52 34.613 2.111 0.715 0.417 0.961 0.686 CB 1.520 52 residues pruned to eliminate duplicates Z: 29 41.631 2.364 0.915 0.528 1.000 0.679 CB 1.690 29 residues pruned to eliminate duplicates Z: 8 6.506 1.773 0.289 0.627 0.714 0.571 CA 1.337 8 residues pruned to eliminate duplicates Z: 36 28.296 2.131 0.886 0.424 0.886 0.600 CB 1.453 36 residues pruned to eliminate duplicates Z: 41 44.918 2.355 0.840 0.511 0.925 0.600 CB 1.752 41 residues pruned to eliminate duplicates Z: 18 12.938 2.050 0.483 0.441 0.882 0.529 CB 1.243 8 residues pruned to eliminate duplicates Z: 10 18.907 1.995 0.768 0.657 1.000 0.667 CA 1.545 10 residues pruned to eliminate duplicates Z: 14 12.480 1.998 0.589 0.492 0.846 0.615 CB 1.299 14 residues pruned to eliminate duplicates Z: 89 52.123 2.241 0.728 0.484 0.909 0.545 CB 1.605 89 residues pruned to eliminate duplicates Z: 8 2.668 1.571 -0.166 0.435 0.857 0.571 CB 0.960 Z: 22 19.249 2.244 0.463 0.333 0.905 0.667 CB 1.698 22 residues pruned to eliminate duplicates Z: 6 5.342 1.519 0.144 0.758 1.000 1.000 C 1.093 6 residues pruned to eliminate duplicates Z: 22 22.394 2.189 0.491 0.486 0.905 0.667 CB 1.679 22 residues pruned to eliminate duplicates Z: 21 11.391 1.939 0.450 0.423 0.800 0.500 CB 1.227 21 residues pruned to eliminate duplicates Z: 57 36.130 2.171 0.693 0.435 0.893 0.554 CB 1.572 57 residues pruned to eliminate duplicates 6 1.563 1.372 0.084 0.383 0.600 0.400 N 0.888 ? Z: 24 34.945 2.232 0.968 0.510 0.957 0.652 CB 1.717 24 residues pruned to eliminate duplicates Z: 9 14.260 2.140 0.868 0.462 0.875 0.750 CA 1.499 9 residues pruned to eliminate duplicates Z: 32 31.492 2.178 0.734 0.532 0.935 0.677 CB 1.552 32 residues pruned to eliminate duplicates Z: 24 24.209 2.181 0.518 0.458 0.957 0.783 CB 1.664 24 residues pruned to eliminate duplicates Z: 9 4.596 1.487 0.237 0.366 0.875 0.500 CB 1.165 9 residues pruned to eliminate duplicates Z: 24 19.608 2.106 0.682 0.443 0.870 0.522 CB 1.407 43 residues pruned to eliminate duplicates Z: 6 6.916 1.794 0.327 0.786 1.000 1.000 CB 1.010 Z: 8 7.169 1.614 0.504 0.399 1.000 0.571 CA 1.242 8 residues pruned to eliminate duplicates Z: 36 34.694 2.278 0.733 0.553 0.886 0.571 CB 1.593 36 residues pruned to eliminate duplicates Z: 7 9.373 1.689 0.492 0.682 1.000 0.833 C 1.285 Z: 18 9.635 1.863 0.350 0.320 0.824 0.529 CB 1.377 18 residues pruned to eliminate duplicates Z: 32 39.446 2.332 0.797 0.528 1.000 0.806 CB 1.644 32 residues pruned to eliminate duplicates Z: 15 27.810 2.231 0.909 0.581 1.000 0.714 CA 1.614 15 residues pruned to eliminate duplicates Z: 21 29.850 2.117 0.937 0.533 0.950 0.500 CB 1.659 21 residues pruned to eliminate duplicates Z: 23 14.736 1.874 0.577 0.391 0.864 0.455 CB 1.382 23 residues pruned to eliminate duplicates Z: 74 44.331 2.162 0.771 0.455 0.932 0.616 CB 1.524 41 residues pruned to eliminate duplicates Z: 21 15.445 1.835 0.602 0.536 0.900 0.500 CB 1.259 21 residues pruned to eliminate duplicates Z: 12 4.064 1.418 0.630 0.454 0.727 0.455 CB 0.765 12 residues pruned to eliminate duplicates Z: 15 9.536 1.715 0.804 0.388 0.714 0.500 CB 1.299 7 residues pruned to eliminate duplicates Z: 6 12.067 2.016 0.318 0.858 1.000 0.600 CA 1.496 6 residues pruned to eliminate duplicates Z: 28 37.722 2.418 0.859 0.477 0.926 0.593 CB 1.786 28 residues pruned to eliminate duplicates Z: 7 16.042 2.060 0.318 0.861 1.000 0.833 CB 1.773 7 residues pruned to eliminate duplicates 6 0.997 1.496 -0.093 0.255 0.600 0.200 CB 0.725 ? Z: 9 14.795 2.153 0.278 0.600 1.000 0.625 CA 1.727 24 residues pruned to eliminate duplicates Z: 38 33.545 2.169 0.650 0.520 0.946 0.541 CB 1.597 38 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.836 1.719 0.199 0.414 1.000 0.600 CA 1.148 6 residues pruned to eliminate duplicates Z: 21 17.825 2.035 0.471 0.516 0.950 0.500 CB 1.379 21 residues pruned to eliminate duplicates Z: 19 15.699 2.075 0.501 0.506 0.833 0.556 CB 1.416 19 residues pruned to eliminate duplicates Z: 17 12.733 2.017 0.661 0.463 0.688 0.562 CB 1.435 17 residues pruned to eliminate duplicates Z: 16 18.674 2.136 0.565 0.502 1.000 0.533 CB 1.439 16 residues pruned to eliminate duplicates Z: 17 12.307 1.969 0.623 0.443 0.688 0.438 CB 1.485 17 residues pruned to eliminate duplicates Z: 18 16.987 1.983 0.685 0.501 0.882 0.471 CB 1.396 18 residues pruned to eliminate duplicates Z: 37 37.156 2.292 0.641 0.513 0.944 0.611 CB 1.722 37 residues pruned to eliminate duplicates Z: 18 12.038 2.015 0.647 0.219 0.824 0.412 CB 1.485 18 residues pruned to eliminate duplicates Z: 63 55.316 2.336 0.943 0.454 0.935 0.613 CB 1.734 45 residues pruned to eliminate duplicates Z: 6 9.025 2.100 0.537 0.509 0.800 0.600 CA 1.548 6 residues pruned to eliminate duplicates Z: 43 48.649 2.378 0.992 0.509 0.952 0.667 CB 1.650 43 residues pruned to eliminate duplicates Z: 26 34.747 2.312 0.935 0.440 0.920 0.560 CA 1.796 26 residues pruned to eliminate duplicates Z: 22 40.143 2.391 0.924 0.533 0.952 0.714 CB 1.936 22 residues pruned to eliminate duplicates Z: 23 39.284 2.307 1.026 0.550 1.000 0.591 CB 1.707 23 residues pruned to eliminate duplicates Z: 31 51.961 2.426 1.000 0.556 0.967 0.633 CB 1.916 31 residues pruned to eliminate duplicates Z: 6 16.549 2.187 0.840 0.589 1.000 0.400 C 1.688 6 residues pruned to eliminate duplicates Z: 12 28.082 2.320 1.052 0.452 0.909 0.455 CB 2.055 12 residues pruned to eliminate duplicates Z: 49 48.009 2.331 0.873 0.506 1.000 0.542 CB 1.579 49 residues pruned to eliminate duplicates Z: 31 48.118 2.404 1.047 0.498 0.967 0.633 CB 1.851 31 residues pruned to eliminate duplicates Z: 24 34.526 2.380 1.023 0.426 0.957 0.478 CB 1.687 24 residues pruned to eliminate duplicates Z: 43 44.702 2.364 0.752 0.489 0.952 0.571 CB 1.769 43 residues pruned to eliminate duplicates Z: 43 43.921 2.364 0.825 0.482 0.952 0.571 CB 1.680 43 residues pruned to eliminate duplicates Z: 29 21.324 2.160 0.697 0.316 0.821 0.429 CB 1.640 12 residues pruned to eliminate duplicates Z: 6 5.071 2.077 0.135 0.381 1.000 0.600 CB 1.092 6 residues pruned to eliminate duplicates Z: 58 36.169 2.205 0.488 0.507 0.947 0.596 CB 1.530 58 residues pruned to eliminate duplicates Z: 25 19.431 2.109 0.610 0.401 0.875 0.542 CB 1.481 25 residues pruned to eliminate duplicates Z: 38 37.142 2.268 0.877 0.454 0.919 0.568 CB 1.637 27 residues pruned to eliminate duplicates Z: 6 7.336 1.763 0.862 0.414 0.800 0.400 CA 1.367 6 residues pruned to eliminate duplicates Z: 45 37.835 2.244 0.539 0.516 0.955 0.500 CB 1.702 45 residues pruned to eliminate duplicates Z: 44 34.540 2.279 0.542 0.519 0.907 0.512 CB 1.622 44 residues pruned to eliminate duplicates Z: 32 31.626 2.263 0.612 0.528 0.871 0.387 CB 1.739 32 residues pruned to eliminate duplicates Z: 35 30.988 2.230 0.535 0.570 0.941 0.588 CB 1.542 35 residues pruned to eliminate duplicates Z: 25 31.474 2.219 0.620 0.575 1.000 0.458 CB 1.662 25 residues pruned to eliminate duplicates Z: 19 28.341 2.266 0.580 0.584 1.000 0.333 CA 1.722 19 residues pruned to eliminate duplicates Z: 51 43.002 2.265 0.634 0.524 0.940 0.580 CB 1.707 51 residues pruned to eliminate duplicates Z: 30 29.725 2.246 0.591 0.526 0.897 0.483 CB 1.679 30 residues pruned to eliminate duplicates Z: 36 28.587 2.181 0.661 0.494 0.857 0.514 CB 1.566 36 residues pruned to eliminate duplicates Z: 46 35.627 2.201 0.608 0.525 0.911 0.489 CB 1.607 46 residues pruned to eliminate duplicates Z: 39 39.174 2.244 0.774 0.546 0.947 0.526 CB 1.610 39 residues pruned to eliminate duplicates Z: 41 29.244 2.127 0.634 0.478 0.875 0.500 CB 1.555 41 residues pruned to eliminate duplicates Z: 24 32.976 2.208 0.767 0.624 0.870 0.478 CA 1.802 24 residues pruned to eliminate duplicates Z: 39 36.209 2.225 0.751 0.537 0.921 0.632 CB 1.579 39 residues pruned to eliminate duplicates Z: 21 23.763 2.084 0.592 0.580 0.950 0.450 CB 1.561 21 residues pruned to eliminate duplicates Z: 39 33.540 2.235 0.720 0.512 0.895 0.553 CB 1.563 39 residues pruned to eliminate duplicates Z: 22 25.280 2.125 0.571 0.606 0.905 0.476 CB 1.651 22 residues pruned to eliminate duplicates Z: 33 32.635 2.218 0.600 0.537 0.906 0.562 CB 1.731 33 residues pruned to eliminate duplicates Z: 21 24.476 2.149 0.659 0.570 0.900 0.650 CB 1.594 20 residues pruned to eliminate duplicates Z: 6 2.539 1.796 0.175 0.152 0.800 0.200 CA 1.032 6 residues pruned to eliminate duplicates Z: 46 43.848 2.331 0.790 0.509 0.933 0.622 CB 1.662 46 residues pruned to eliminate duplicates Z: 22 21.520 2.190 0.459 0.525 0.952 0.524 CB 1.505 22 residues pruned to eliminate duplicates Z: 7 24.751 2.309 0.967 0.704 1.000 0.833 CA 1.849 7 residues pruned to eliminate duplicates Z: 33 36.613 2.241 0.824 0.493 0.969 0.531 CB 1.646 33 residues pruned to eliminate duplicates Z: 36 31.900 2.241 0.803 0.435 0.857 0.600 CB 1.664 36 residues pruned to eliminate duplicates Z: 35 29.687 2.298 0.627 0.480 0.824 0.647 CB 1.688 35 residues pruned to eliminate duplicates Z: 33 32.451 2.159 0.718 0.431 0.969 0.625 CB 1.714 33 residues pruned to eliminate duplicates Z: 31 32.980 2.226 0.738 0.436 0.967 0.700 CB 1.720 31 residues pruned to eliminate duplicates Z: 33 33.875 2.222 0.780 0.460 0.938 0.562 CB 1.682 33 residues pruned to eliminate duplicates Z: 37 37.143 2.222 0.785 0.463 1.000 0.667 CB 1.620 37 residues pruned to eliminate duplicates Z: 48 38.690 2.243 0.744 0.466 0.957 0.617 CB 1.559 48 residues pruned to eliminate duplicates Z: 32 37.788 2.290 0.840 0.488 0.968 0.645 CB 1.685 32 residues pruned to eliminate duplicates Z: 41 31.028 2.163 0.796 0.433 0.875 0.625 CB 1.548 41 residues pruned to eliminate duplicates Z: 37 29.734 2.118 0.722 0.471 0.917 0.694 CB 1.527 37 residues pruned to eliminate duplicates Z: 48 41.883 2.272 0.815 0.457 0.957 0.553 CB 1.618 48 residues pruned to eliminate duplicates Z: 29 40.754 2.355 0.944 0.494 1.000 0.607 CB 1.693 29 residues pruned to eliminate duplicates Z: 35 38.916 2.299 0.781 0.487 1.000 0.676 CB 1.652 35 residues pruned to eliminate duplicates Z: 31 34.472 2.258 0.738 0.498 0.967 0.700 CB 1.662 31 residues pruned to eliminate duplicates Z: 32 34.856 2.274 0.829 0.452 0.968 0.645 CB 1.634 32 residues pruned to eliminate duplicates Z: 30 35.801 2.329 0.754 0.448 1.000 0.621 CB 1.717 30 residues pruned to eliminate duplicates Z: 33 41.249 2.351 0.874 0.478 1.000 0.719 CB 1.693 33 residues pruned to eliminate duplicates Z: 35 35.454 2.281 0.780 0.433 0.971 0.647 CB 1.654 35 residues pruned to eliminate duplicates Z: 33 39.080 2.330 0.774 0.490 1.000 0.750 CB 1.689 33 residues pruned to eliminate duplicates Z: 31 27.516 2.243 0.665 0.442 0.967 0.567 CB 1.478 31 residues pruned to eliminate duplicates Z: 32 34.233 2.286 0.700 0.503 0.968 0.677 CB 1.631 32 residues pruned to eliminate duplicates Z: 36 31.215 2.210 0.800 0.448 0.914 0.600 CB 1.530 36 residues pruned to eliminate duplicates Z: 40 35.169 2.211 0.795 0.445 0.923 0.615 CB 1.626 40 residues pruned to eliminate duplicates Z: 35 33.424 2.285 0.707 0.476 0.912 0.706 CB 1.651 35 residues pruned to eliminate duplicates Z: 41 40.029 2.222 0.825 0.481 0.975 0.600 CB 1.631 41 residues pruned to eliminate duplicates Z: 35 36.725 2.288 0.821 0.453 0.971 0.676 CB 1.635 35 residues pruned to eliminate duplicates Z: 41 27.163 2.115 0.688 0.402 0.875 0.525 CB 1.524 41 residues pruned to eliminate duplicates Z: 35 35.386 2.252 0.791 0.476 0.941 0.676 CB 1.639 35 residues pruned to eliminate duplicates Z: 44 50.652 2.373 0.870 0.540 0.953 0.674 CB 1.756 44 residues pruned to eliminate duplicates Z: 43 45.430 2.389 0.759 0.526 0.976 0.643 CB 1.666 43 residues pruned to eliminate duplicates Z: 42 46.810 2.400 0.798 0.526 0.951 0.561 CB 1.736 42 residues pruned to eliminate duplicates Z: 24 28.732 2.308 0.809 0.428 0.826 0.609 CA 1.872 24 residues pruned to eliminate duplicates Z: 32 43.778 2.424 0.953 0.517 0.871 0.581 CB 1.875 32 residues pruned to eliminate duplicates Z: 33 41.556 2.333 1.000 0.451 0.938 0.500 CB 1.766 33 residues pruned to eliminate duplicates Z: 12 15.119 2.070 0.846 0.350 0.909 0.636 CA 1.543 12 residues pruned to eliminate duplicates Z: 13 14.016 1.941 1.082 0.270 0.917 0.500 CA 1.419 13 residues pruned to eliminate duplicates Z: 42 40.089 2.221 0.883 0.460 0.976 0.561 CB 1.598 42 residues pruned to eliminate duplicates Z: 13 18.477 2.204 0.858 0.393 0.917 0.500 CA 1.591 13 residues pruned to eliminate duplicates Z: 40 31.998 2.180 0.823 0.401 0.897 0.590 CB 1.594 40 residues pruned to eliminate duplicates Z: 11 4.207 1.738 0.733 0.110 0.600 0.500 CB 1.207 11 residues pruned to eliminate duplicates Z: 13 19.778 2.176 1.044 0.402 0.917 0.667 CB 1.554 13 residues pruned to eliminate duplicates 120 residues left after pruning, divided into chains as follows: A: 5 B: 19 C: 96 CC for partial structure against native data = 34.94 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.407, Connect. = 0.757 for dens.mod. cycle 1 = 0.301, Contrast = 0.473, Connect. = 0.785 for dens.mod. cycle 2 = 0.301, Contrast = 0.555, Connect. = 0.815 for dens.mod. cycle 3 = 0.301, Contrast = 0.560, Connect. = 0.818 for dens.mod. cycle 4 = 0.301, Contrast = 0.571, Connect. = 0.820 for dens.mod. cycle 5 = 0.301, Contrast = 0.576, Connect. = 0.823 for dens.mod. cycle 6 = 0.301, Contrast = 0.582, Connect. = 0.825 for dens.mod. cycle 7 = 0.301, Contrast = 0.585, Connect. = 0.826 for dens.mod. cycle 8 TimeTaking 62.62