++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:21:56 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: ./2pim-2.2-parrot-noncs/2pim-2.2-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2pim-2.2-parrot-noncs/2pim-2.2-parrot-noncs.ins Phases from ./2pim-2.2-parrot-noncs/2pim-2.2-parrot-noncs.phi Native data from ./2pim-2.2-parrot-noncs/2pim-2.2-parrot-noncs.hkl Listing output to ./2pim-2.2-parrot-noncs/2pim-2.2-parrot-noncs.lst Phases output to ./2pim-2.2-parrot-noncs/2pim-2.2-parrot-noncs.phs Poly-Ala trace output to ./2pim-2.2-parrot-noncs/2pim-2.2-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 6 2 2 Allowed origin shift code: 10 9094 Reflections read from file ./2pim-2.2-parrot-noncs/2pim-2.2-parrot-noncs.phi 9094 Reflections read from file ./2pim-2.2-parrot-noncs/2pim-2.2-parrot-noncs.hkl 9094 Unique data, highest resolution = 2.200 Angstroms Anisotropic scaling: intensities multiplied by 0.000094h^2 +0.000094k^2 -0.000655l^2 +0.000000kl +0.000000hl +0.000094hk 17 Reflections with d > 2.400 and 0 in range 2.400 > d > 2.200 added Density sharpening factor set to 0.45 Fourier grid = 256 x 256 x 33 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.717 = 0.300, Contrast = 0.225, Connect. = 0.650 for dens.mod. cycle 1 = 0.300, Contrast = 0.432, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.676, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.754, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.783, Connect. = 0.804 for dens.mod. cycle 5 = 0.300, Contrast = 0.793, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.798, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.798, Connect. = 0.813 for dens.mod. cycle 8 = 0.300, Contrast = 0.797, Connect. = 0.814 for dens.mod. cycle 9 = 0.300, Contrast = 0.795, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 505 peaks > 0.5 sigma used to seed fragment search Space for about 182 unique residues taking solvent into account 132 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 18.346 1.978 0.852 0.414 1.000 0.667 CB 1.582 B: 21 37.590 2.039 1.243 0.928 1.000 0.750 CB 1.287 C: 52 30.650 2.051 0.818 0.436 0.922 0.608 CB 1.335 13 residues pruned to eliminate duplicates D: 21 37.860 2.067 1.119 0.937 1.000 0.800 CB 1.345 21 residues pruned to eliminate duplicates E: 31 21.855 2.002 0.646 0.472 0.933 0.600 CB 1.334 31 residues pruned to eliminate duplicates F: 70 42.131 1.982 0.889 0.566 0.957 0.652 CB 1.329 64 residues pruned to eliminate duplicates G: 20 31.852 2.069 0.805 0.948 1.000 0.947 CB 1.352 20 residues pruned to eliminate duplicates H: 107 46.229 1.967 0.828 0.562 0.925 0.698 CB 1.271 70 residues pruned to eliminate duplicates I: 21 21.175 1.997 0.913 0.543 0.850 0.650 CB 1.398 21 residues pruned to eliminate duplicates J: 21 30.625 2.031 0.941 0.926 1.000 0.800 CB 1.218 21 residues pruned to eliminate duplicates K: 19 15.942 1.949 0.881 0.452 0.833 0.611 CB 1.292 19 residues pruned to eliminate duplicates L: 76 40.557 1.991 0.916 0.535 0.920 0.600 CB 1.289 76 residues pruned to eliminate duplicates M: 12 7.914 1.698 0.304 0.493 0.909 0.545 CB 1.194 N: 21 31.583 2.049 1.069 0.904 0.900 0.750 CB 1.319 21 residues pruned to eliminate duplicates O: 32 22.164 1.854 0.841 0.511 0.968 0.613 CB 1.192 32 residues pruned to eliminate duplicates P: 21 34.138 2.051 0.993 0.941 0.950 0.800 CB 1.364 21 residues pruned to eliminate duplicates Q: 12 7.353 1.750 0.550 0.556 0.909 0.636 CB 0.851 12 residues pruned to eliminate duplicates R: 9 9.851 1.628 0.810 0.698 0.875 0.875 CB 1.127 S: 53 30.759 2.010 0.835 0.458 0.942 0.615 CB 1.281 53 residues pruned to eliminate duplicates T: 21 32.886 2.039 0.925 0.923 0.950 0.900 CB 1.386 21 residues pruned to eliminate duplicates U: 21 32.133 2.040 1.064 0.929 0.900 0.800 CB 1.327 21 residues pruned to eliminate duplicates V: 7 13.059 1.859 0.655 0.700 1.000 0.833 CB 1.444 W: 11 11.669 1.892 0.821 0.356 0.900 0.500 CB 1.391 11 residues pruned to eliminate duplicates X: 11 14.083 1.862 0.806 0.623 1.000 0.600 CB 1.179 8 residues pruned to eliminate duplicates Y: 12 12.967 1.913 0.881 0.537 0.818 0.636 CB 1.282 Z: 20 43.316 2.052 1.369 0.916 1.000 0.737 CB 1.443 20 residues pruned to eliminate duplicates Z: 13 12.431 1.459 1.059 0.644 1.000 0.667 CB 1.044 13 residues pruned to eliminate duplicates Z: 26 34.185 2.014 0.843 0.807 1.000 0.800 CB 1.409 26 residues pruned to eliminate duplicates Z: 52 34.072 2.021 0.867 0.488 0.961 0.627 CB 1.332 52 residues pruned to eliminate duplicates Z: 8 6.622 1.615 0.707 0.729 0.571 0.571 N 1.293 8 residues pruned to eliminate duplicates Z: 19 35.379 2.072 1.114 0.914 0.944 0.778 CB 1.425 19 residues pruned to eliminate duplicates Z: 16 12.058 1.916 0.560 0.468 0.867 0.667 CB 1.241 16 residues pruned to eliminate duplicates Z: 13 12.510 1.999 0.528 0.616 0.917 0.917 CB 1.156 13 residues pruned to eliminate duplicates Z: 21 38.118 2.050 1.138 0.934 0.950 0.800 CB 1.428 21 residues pruned to eliminate duplicates Z: 20 12.627 1.892 0.541 0.377 0.895 0.579 CB 1.267 20 residues pruned to eliminate duplicates Z: 8 11.148 1.699 0.829 0.880 0.857 0.714 CB 1.147 Z: 7 2.835 1.790 0.423 0.314 0.667 0.333 CB 0.838 7 residues pruned to eliminate duplicates Z: 21 36.903 2.037 1.162 0.946 0.950 0.850 CB 1.364 21 residues pruned to eliminate duplicates Z: 15 7.266 1.694 0.457 0.233 0.786 0.500 CA 1.366 15 residues pruned to eliminate duplicates Z: 16 11.688 1.773 0.813 0.422 0.933 0.467 CB 1.091 16 residues pruned to eliminate duplicates Z: 9 12.565 1.707 0.411 0.906 1.000 0.875 CB 1.312 8 residues pruned to eliminate duplicates Z: 30 13.404 1.786 0.768 0.355 0.759 0.517 CB 1.215 29 residues pruned to eliminate duplicates Z: 10 10.288 1.707 0.506 0.602 0.889 0.444 O 1.362 10 residues pruned to eliminate duplicates Z: 17 19.753 1.857 0.691 0.593 0.938 0.625 CA 1.534 17 residues pruned to eliminate duplicates Z: 11 13.799 1.933 1.097 0.597 0.800 0.800 CB 1.226 12 residues pruned to eliminate duplicates Z: 7 5.695 1.798 -0.233 0.836 1.000 0.667 CB 1.262 Z: 33 19.244 1.998 0.586 0.480 0.875 0.656 CB 1.253 33 residues pruned to eliminate duplicates Z: 21 33.344 2.023 1.044 0.949 0.950 0.950 CB 1.309 21 residues pruned to eliminate duplicates Z: 53 32.042 1.922 0.781 0.585 0.885 0.615 CB 1.353 53 residues pruned to eliminate duplicates Z: 6 8.108 1.838 0.026 0.756 1.000 1.000 O 1.531 Z: 19 22.122 1.972 0.888 0.535 0.889 0.667 CA 1.522 19 residues pruned to eliminate duplicates Z: 10 8.049 1.801 0.653 0.692 0.889 0.889 CB 0.851 6 residues pruned to eliminate duplicates Z: 10 11.437 1.522 0.698 0.848 1.000 0.889 CB 1.095 10 residues pruned to eliminate duplicates Z: 14 16.717 2.049 1.020 0.476 0.846 0.462 CB 1.356 14 residues pruned to eliminate duplicates Z: 18 21.405 1.983 0.882 0.512 0.941 0.588 CB 1.461 18 residues pruned to eliminate duplicates Z: 8 12.478 1.668 0.630 0.862 1.000 0.571 CB 1.274 8 residues pruned to eliminate duplicates Z: 13 12.006 1.937 0.901 0.364 0.917 0.583 CB 1.188 13 residues pruned to eliminate duplicates Z: 11 6.749 1.592 0.531 0.389 0.800 0.500 CB 1.231 11 residues pruned to eliminate duplicates Z: 21 35.621 2.011 1.138 0.931 1.000 0.700 CB 1.295 21 residues pruned to eliminate duplicates Z: 8 14.230 1.723 0.927 0.783 1.000 1.000 CB 1.262 Z: 14 8.584 1.794 0.307 0.468 0.846 0.615 CB 1.240 14 residues pruned to eliminate duplicates Z: 10 9.749 1.911 0.321 0.530 0.889 0.667 CB 1.405 10 residues pruned to eliminate duplicates Z: 15 32.153 2.046 0.951 0.904 1.000 0.571 CA 1.533 15 residues pruned to eliminate duplicates Z: 64 34.751 1.917 0.779 0.625 0.952 0.667 CB 1.198 36 residues pruned to eliminate duplicates Z: 25 32.141 2.011 0.765 0.838 1.000 0.833 CB 1.381 25 residues pruned to eliminate duplicates Z: 7 6.074 1.645 0.426 0.635 0.833 0.667 CA 1.117 Z: 12 5.466 1.668 0.127 0.479 0.727 0.455 CB 1.232 6 1.615 1.240 0.925 0.477 0.800 0.600 C 0.387 ? Z: 7 4.627 1.439 0.776 0.412 0.667 0.667 N 1.216 Z: 18 22.827 2.067 0.975 0.432 0.941 0.706 CB 1.545 18 residues pruned to eliminate duplicates Z: 43 25.185 1.910 0.878 0.514 0.833 0.690 CB 1.282 54 residues pruned to eliminate duplicates Z: 8 7.413 1.806 0.176 0.890 1.000 0.857 CB 0.949 8 residues pruned to eliminate duplicates Z: 10 12.349 1.952 0.479 0.737 1.000 0.889 CB 1.153 10 residues pruned to eliminate duplicates Z: 8 6.214 1.755 0.251 0.880 0.857 0.571 CB 0.904 8 residues pruned to eliminate duplicates Z: 6 3.890 1.427 0.974 0.432 1.000 0.600 N 0.663 6 residues pruned to eliminate duplicates Z: 28 22.638 1.864 0.831 0.503 0.889 0.667 CB 1.431 28 residues pruned to eliminate duplicates Z: 7 6.691 1.894 0.620 0.826 0.833 0.667 CB 0.806 7 residues pruned to eliminate duplicates Z: 18 24.002 2.055 0.898 0.466 1.000 0.529 CB 1.545 18 residues pruned to eliminate duplicates Z: 19 25.499 1.998 1.047 0.546 0.944 0.667 CB 1.487 19 residues pruned to eliminate duplicates Z: 63 36.373 1.935 0.725 0.637 0.952 0.661 CB 1.280 63 residues pruned to eliminate duplicates Z: 17 9.168 1.720 0.490 0.571 1.000 0.562 CB 0.835 17 residues pruned to eliminate duplicates Z: 6 8.979 1.639 0.675 0.882 1.000 1.000 CA 1.059 6 residues pruned to eliminate duplicates Z: 29 32.895 1.959 0.919 0.742 0.929 0.714 CB 1.434 29 residues pruned to eliminate duplicates Z: 18 7.619 1.687 0.484 0.540 0.824 0.529 CB 0.862 17 residues pruned to eliminate duplicates Z: 22 8.623 1.635 0.255 0.454 0.857 0.619 CB 1.121 22 residues pruned to eliminate duplicates Z: 6 4.032 1.592 0.151 0.393 1.000 0.600 CB 1.101 6 residues pruned to eliminate duplicates Z: 6 4.743 1.666 0.293 0.483 1.000 0.400 CB 1.002 Z: 7 5.638 1.384 0.903 0.770 0.833 0.500 CB 0.826 7 residues pruned to eliminate duplicates Z: 9 14.358 1.639 0.967 0.887 1.000 0.875 CB 1.135 9 residues pruned to eliminate duplicates Z: 7 4.136 1.571 0.600 0.610 0.833 0.667 CB 0.726 Z: 13 7.296 1.677 0.684 0.372 0.750 0.500 CB 1.140 13 residues pruned to eliminate duplicates Z: 34 18.734 1.931 0.679 0.427 0.879 0.606 CB 1.234 34 residues pruned to eliminate duplicates Z: 7 11.074 1.615 0.791 0.884 1.000 0.833 CB 1.129 7 residues pruned to eliminate duplicates Z: 9 3.523 1.534 0.274 0.413 0.875 0.375 CB 0.798 6 residues pruned to eliminate duplicates Z: 25 9.983 1.737 0.478 0.427 0.917 0.542 CB 0.934 25 residues pruned to eliminate duplicates 128 residues left after pruning, divided into chains as follows: A: 14 B: 114 CC for partial structure against native data = 44.61 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.534, Connect. = 0.768 for dens.mod. cycle 1 = 0.300, Contrast = 0.624, Connect. = 0.794 for dens.mod. cycle 2 = 0.300, Contrast = 0.745, Connect. = 0.813 for dens.mod. cycle 3 = 0.300, Contrast = 0.763, Connect. = 0.815 for dens.mod. cycle 4 = 0.300, Contrast = 0.775, Connect. = 0.816 for dens.mod. cycle 5 = 0.300, Contrast = 0.780, Connect. = 0.817 for dens.mod. cycle 6 = 0.300, Contrast = 0.782, Connect. = 0.818 for dens.mod. cycle 7 = 0.300, Contrast = 0.783, Connect. = 0.818 for dens.mod. cycle 8 = 0.300, Contrast = 0.783, Connect. = 0.818 for dens.mod. cycle 9 = 0.300, Contrast = 0.783, Connect. = 0.819 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 523 peaks > 0.5 sigma used to seed fragment search Space for about 182 unique residues taking solvent into account 140 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 37.684 2.138 0.998 0.943 0.950 0.800 CB 1.439 B: 21 36.747 2.162 0.803 0.935 0.950 0.850 CA 1.547 21 residues pruned to eliminate duplicates C: 76 36.795 1.920 0.824 0.513 0.893 0.587 CB 1.341 21 residues pruned to eliminate duplicates D: 19 19.747 2.004 0.836 0.498 0.889 0.667 CB 1.426 19 residues pruned to eliminate duplicates E: 22 37.168 2.058 0.946 0.939 0.952 0.857 CB 1.477 22 residues pruned to eliminate duplicates F: 20 41.359 2.121 1.240 0.897 0.947 0.632 CB 1.509 20 residues pruned to eliminate duplicates G: 6 4.853 1.814 0.449 0.541 0.600 0.600 N 1.323 H: 21 29.307 2.126 0.568 0.945 0.950 0.950 CA 1.433 21 residues pruned to eliminate duplicates I: 20 35.574 2.194 0.833 0.915 0.947 0.737 CB 1.514 20 residues pruned to eliminate duplicates J: 21 39.557 2.166 1.091 0.944 0.950 0.800 CB 1.423 21 residues pruned to eliminate duplicates K: 20 45.892 2.126 1.284 0.926 1.000 0.789 CB 1.521 20 residues pruned to eliminate duplicates L: 17 20.039 1.925 1.037 0.589 0.875 0.625 CB 1.341 12 residues pruned to eliminate duplicates M: 9 19.797 1.963 1.226 0.629 0.875 0.625 CB 1.622 9 residues pruned to eliminate duplicates N: 49 24.315 2.010 0.627 0.395 0.896 0.562 CB 1.338 39 residues pruned to eliminate duplicates O: 13 11.648 1.917 0.617 0.473 0.833 0.500 CB 1.338 13 residues pruned to eliminate duplicates P: 11 10.900 1.922 0.650 0.517 0.800 0.700 CB 1.336 Q: 74 38.115 1.972 0.908 0.533 0.877 0.521 CB 1.310 74 residues pruned to eliminate duplicates R: 19 13.083 1.895 0.838 0.504 0.778 0.611 CB 1.134 18 residues pruned to eliminate duplicates S: 18 16.916 1.995 0.827 0.495 0.941 0.647 CB 1.202 19 residues pruned to eliminate duplicates T: 7 10.826 2.053 0.599 0.591 0.833 0.667 CB 1.482 6 residues pruned to eliminate duplicates U: 38 20.710 2.002 0.579 0.448 0.865 0.486 CB 1.314 37 residues pruned to eliminate duplicates V: 30 26.090 1.873 1.099 0.483 0.931 0.586 CB 1.347 18 residues pruned to eliminate duplicates W: 6 5.442 1.512 0.523 0.717 0.800 0.800 N 1.086 X: 6 8.599 1.709 0.394 0.814 1.000 1.000 CA 1.228 6 residues pruned to eliminate duplicates Y: 11 10.268 1.928 0.840 0.515 0.800 0.500 CB 1.128 11 residues pruned to eliminate duplicates Z: 22 16.574 1.959 0.689 0.523 0.952 0.571 CB 1.123 22 residues pruned to eliminate duplicates Z: 78 44.232 2.005 0.869 0.580 0.935 0.623 CB 1.332 75 residues pruned to eliminate duplicates Z: 24 23.813 1.896 1.128 0.534 0.870 0.652 CB 1.370 24 residues pruned to eliminate duplicates Z: 21 42.812 2.137 1.227 0.947 0.950 0.850 CB 1.463 21 residues pruned to eliminate duplicates Z: 21 34.060 2.132 0.893 0.908 0.950 0.800 CB 1.412 21 residues pruned to eliminate duplicates Z: 57 23.020 1.996 0.584 0.372 0.893 0.500 CB 1.249 57 residues pruned to eliminate duplicates Z: 8 10.782 1.845 0.446 0.824 0.857 0.857 CB 1.346 Z: 20 16.308 1.877 0.820 0.482 0.842 0.474 CB 1.325 20 residues pruned to eliminate duplicates Z: 20 40.102 2.178 1.082 0.943 1.000 0.789 CB 1.405 20 residues pruned to eliminate duplicates Z: 20 34.748 2.152 0.776 0.903 1.000 0.842 CB 1.487 20 residues pruned to eliminate duplicates Z: 20 44.917 2.206 1.268 0.954 0.947 0.737 CB 1.495 20 residues pruned to eliminate duplicates Z: 17 11.945 1.881 0.485 0.486 1.000 0.625 CB 1.084 17 residues pruned to eliminate duplicates Z: 8 14.893 1.847 0.531 0.886 1.000 0.857 CB 1.436 8 residues pruned to eliminate duplicates Z: 23 19.452 1.993 0.646 0.465 1.000 0.455 CB 1.310 21 residues pruned to eliminate duplicates Z: 39 21.414 1.979 0.581 0.378 0.921 0.526 CB 1.372 39 residues pruned to eliminate duplicates Z: 10 12.906 1.970 0.589 0.675 0.889 0.889 CB 1.316 Z: 22 16.991 1.980 0.618 0.500 0.905 0.571 CB 1.279 22 residues pruned to eliminate duplicates Z: 55 28.021 2.038 0.735 0.443 0.889 0.593 CB 1.287 55 residues pruned to eliminate duplicates Z: 32 22.420 1.973 0.695 0.468 0.903 0.742 CB 1.378 32 residues pruned to eliminate duplicates Z: 9 8.272 1.584 0.354 0.659 0.875 0.750 CB 1.344 Z: 21 35.861 2.126 0.960 0.928 1.000 0.800 CB 1.348 21 residues pruned to eliminate duplicates Z: 19 7.869 1.635 0.660 0.339 0.778 0.444 CB 1.047 19 residues pruned to eliminate duplicates Z: 6 8.352 1.627 0.748 0.813 1.000 0.400 CA 1.000 6 residues pruned to eliminate duplicates Z: 25 14.682 1.871 0.639 0.437 0.917 0.625 CB 1.138 25 residues pruned to eliminate duplicates Z: 56 27.727 2.005 0.697 0.438 0.927 0.527 CB 1.264 56 residues pruned to eliminate duplicates Z: 9 13.656 1.631 0.629 0.838 1.000 0.750 O 1.358 9 residues pruned to eliminate duplicates Z: 8 7.452 1.662 0.323 0.855 0.714 0.714 CB 1.323 8 residues pruned to eliminate duplicates Z: 20 16.667 1.968 0.777 0.484 0.842 0.632 CB 1.320 20 residues pruned to eliminate duplicates Z: 65 36.882 2.012 0.754 0.523 0.906 0.656 CB 1.409 65 residues pruned to eliminate duplicates Z: 17 24.220 1.915 1.277 0.650 0.875 0.750 CB 1.380 17 residues pruned to eliminate duplicates Z: 24 18.490 1.954 0.936 0.546 0.826 0.609 CB 1.180 24 residues pruned to eliminate duplicates Z: 13 18.334 2.075 0.835 0.481 1.000 0.500 CB 1.417 13 residues pruned to eliminate duplicates Z: 40 19.955 1.852 0.655 0.528 0.923 0.590 CB 1.098 40 residues pruned to eliminate duplicates Z: 8 5.264 1.682 1.014 0.910 0.857 0.571 CB 0.486 6 residues pruned to eliminate duplicates Z: 7 3.040 1.303 0.720 0.461 0.833 0.833 CA 0.692 Z: 81 40.694 1.984 0.850 0.542 0.913 0.575 CB 1.303 81 residues pruned to eliminate duplicates Z: 12 19.489 1.908 0.730 0.658 1.000 0.818 CB 1.537 12 residues pruned to eliminate duplicates Z: 6 5.022 1.579 0.574 0.853 1.000 0.800 CB 0.668 6 residues pruned to eliminate duplicates Z: 9 13.859 1.691 0.608 0.827 1.000 0.500 CB 1.358 8 residues pruned to eliminate duplicates Z: 17 6.070 1.575 0.757 0.323 0.812 0.438 CB 0.820 17 residues pruned to eliminate duplicates Z: 58 36.381 2.017 0.842 0.577 0.912 0.526 CB 1.321 58 residues pruned to eliminate duplicates Z: 6 9.980 2.043 0.164 0.756 1.000 0.800 CB 1.495 Z: 7 3.801 1.587 0.339 0.454 0.833 0.500 CB 0.919 Z: 9 15.517 1.746 0.656 0.917 1.000 0.875 CB 1.339 9 residues pruned to eliminate duplicates Z: 10 2.329 1.448 0.190 0.399 0.556 0.222 CB 0.902 Z: 8 6.319 1.771 0.477 0.503 0.857 0.429 CB 1.061 8 residues pruned to eliminate duplicates Z: 7 7.960 1.935 0.476 0.866 1.000 1.000 CB 0.833 7 residues pruned to eliminate duplicates Z: 35 17.280 1.911 0.536 0.446 0.853 0.559 CB 1.251 35 residues pruned to eliminate duplicates Z: 26 17.514 1.957 0.640 0.416 0.920 0.520 CB 1.296 26 residues pruned to eliminate duplicates 6 1.523 1.516 -0.162 0.356 0.600 0.400 CB 1.044 ? Z: 32 23.823 2.039 0.683 0.452 0.935 0.581 CB 1.400 32 residues pruned to eliminate duplicates Z: 9 12.780 1.700 0.489 0.857 1.000 0.625 CB 1.316 9 residues pruned to eliminate duplicates Z: 23 17.016 1.853 0.801 0.540 0.864 0.545 CB 1.210 23 residues pruned to eliminate duplicates Z: 19 22.106 2.027 0.743 0.493 0.944 0.556 CB 1.573 19 residues pruned to eliminate duplicates Z: 6 10.489 2.087 0.238 0.654 1.000 1.000 CB 1.575 6 residues pruned to eliminate duplicates Z: 6 9.731 1.671 0.651 0.693 1.000 1.000 O 1.322 6 residues pruned to eliminate duplicates Z: 10 11.713 1.962 0.623 0.612 1.000 0.889 CB 1.103 10 residues pruned to eliminate duplicates Z: 6 5.760 1.679 0.771 0.430 0.800 0.800 CB 1.165 Z: 6 7.601 1.683 0.726 0.844 1.000 1.000 CB 0.871 6 residues pruned to eliminate duplicates Z: 8 14.951 1.808 0.854 0.862 1.000 0.857 CB 1.237 8 residues pruned to eliminate duplicates Z: 7 9.123 1.861 0.807 0.419 0.833 0.500 CA 1.447 7 residues pruned to eliminate duplicates Z: 46 28.240 2.012 0.624 0.560 0.867 0.644 CB 1.402 46 residues pruned to eliminate duplicates Z: 7 5.651 1.711 0.119 0.689 1.000 0.667 CB 1.013 Z: 53 37.892 1.922 0.871 0.680 0.923 0.769 CB 1.341 53 residues pruned to eliminate duplicates Z: 8 6.279 1.640 0.310 0.583 1.000 0.571 CB 1.019 8 residues pruned to eliminate duplicates Z: 85 42.167 1.966 0.841 0.524 0.905 0.571 CB 1.372 85 residues pruned to eliminate duplicates Z: 6 13.303 1.992 0.403 0.851 1.000 0.600 CA 1.576 6 residues pruned to eliminate duplicates Z: 9 11.255 1.646 0.372 0.885 1.000 0.875 CB 1.273 9 residues pruned to eliminate duplicates Z: 22 12.550 1.810 0.587 0.424 0.857 0.429 CB 1.204 22 residues pruned to eliminate duplicates Z: 74 36.016 1.910 0.794 0.571 0.932 0.685 CB 1.232 69 residues pruned to eliminate duplicates Z: 16 33.764 2.133 1.019 0.896 0.933 0.733 CA 1.554 16 residues pruned to eliminate duplicates Z: 9 12.761 1.626 0.799 0.845 0.875 0.750 N 1.310 9 residues pruned to eliminate duplicates Z: 8 4.060 1.698 -0.121 0.610 0.857 0.857 CB 1.081 Z: 46 39.780 2.002 0.876 0.654 0.978 0.667 CB 1.399 46 residues pruned to eliminate duplicates Z: 13 9.365 1.777 0.712 0.425 0.750 0.417 CB 1.281 13 residues pruned to eliminate duplicates Z: 20 32.300 1.935 1.260 0.751 0.895 0.526 CB 1.514 20 residues pruned to eliminate duplicates Z: 11 4.928 1.283 0.444 0.473 0.800 0.400 CB 1.081 11 residues pruned to eliminate duplicates Z: 6 2.743 1.536 0.105 0.457 0.800 0.600 N 0.943 Using tripeptides from previous cycle as seeds Z: 8 14.345 1.797 0.611 0.857 1.000 0.857 CB 1.380 8 residues pruned to eliminate duplicates Z: 7 12.634 1.866 0.425 0.901 1.000 0.833 CB 1.384 7 residues pruned to eliminate duplicates Z: 53 41.971 1.971 0.963 0.684 0.904 0.558 CB 1.406 53 residues pruned to eliminate duplicates Z: 12 8.628 1.568 0.414 0.611 0.909 0.455 CB 1.162 12 residues pruned to eliminate duplicates Z: 9 12.222 1.741 0.510 0.828 0.875 0.750 CB 1.414 9 residues pruned to eliminate duplicates Z: 36 34.659 1.965 0.762 0.734 0.943 0.686 CB 1.454 36 residues pruned to eliminate duplicates Z: 13 9.472 1.630 0.479 0.621 0.917 0.750 CB 1.104 13 residues pruned to eliminate duplicates Z: 9 3.167 1.607 0.094 0.517 0.750 0.375 CB 0.835 9 residues pruned to eliminate duplicates Z: 15 6.024 1.527 0.464 0.440 0.929 0.643 CB 0.825 15 residues pruned to eliminate duplicates Z: 10 3.493 1.349 0.137 0.603 0.889 0.778 CB 0.774 10 residues pruned to eliminate duplicates 7 1.594 1.463 0.165 0.406 0.667 0.500 CB 0.632 ? Z: 12 4.853 1.796 0.169 0.669 0.909 0.545 CB 0.656 12 residues pruned to eliminate duplicates Z: 18 16.538 1.788 0.982 0.590 0.882 0.588 CB 1.177 18 residues pruned to eliminate duplicates Z: 32 20.122 1.833 0.768 0.432 0.935 0.484 CB 1.280 32 residues pruned to eliminate duplicates Z: 31 22.368 1.901 0.894 0.463 0.967 0.500 CB 1.218 31 residues pruned to eliminate duplicates Z: 71 31.562 1.919 0.605 0.590 0.914 0.657 CB 1.228 71 residues pruned to eliminate duplicates Z: 20 13.106 1.856 0.667 0.449 0.947 0.421 CB 1.081 20 residues pruned to eliminate duplicates Z: 31 23.349 1.929 0.899 0.457 0.933 0.500 CB 1.303 31 residues pruned to eliminate duplicates Z: 31 23.783 1.942 0.815 0.455 1.000 0.533 CB 1.290 31 residues pruned to eliminate duplicates Z: 32 21.774 1.851 1.016 0.433 0.871 0.484 CB 1.290 32 residues pruned to eliminate duplicates Z: 28 21.109 1.843 0.888 0.471 0.963 0.593 CB 1.248 28 residues pruned to eliminate duplicates Z: 30 22.943 1.919 0.817 0.462 0.931 0.586 CB 1.363 30 residues pruned to eliminate duplicates Z: 16 9.583 1.871 0.659 0.360 0.867 0.400 CB 1.070 16 residues pruned to eliminate duplicates Z: 24 23.880 1.930 0.970 0.535 0.913 0.565 CB 1.386 24 residues pruned to eliminate duplicates Z: 54 28.545 1.959 0.636 0.584 0.943 0.623 CB 1.197 54 residues pruned to eliminate duplicates Z: 17 24.327 1.975 0.881 0.628 1.000 0.562 CB 1.451 17 residues pruned to eliminate duplicates Z: 64 39.801 1.988 0.821 0.633 0.952 0.683 CB 1.284 64 residues pruned to eliminate duplicates Z: 17 28.132 1.982 1.257 0.617 1.000 0.688 CB 1.407 17 residues pruned to eliminate duplicates Z: 30 27.928 1.981 0.991 0.518 1.000 0.552 CB 1.291 30 residues pruned to eliminate duplicates Z: 29 20.244 1.894 0.861 0.392 0.929 0.607 CB 1.310 29 residues pruned to eliminate duplicates Z: 18 25.461 1.959 1.152 0.621 0.941 0.588 CB 1.388 18 residues pruned to eliminate duplicates Z: 51 25.302 1.931 0.716 0.560 0.940 0.660 CB 1.083 51 residues pruned to eliminate duplicates Z: 19 25.205 1.941 1.138 0.568 0.889 0.500 CB 1.508 19 residues pruned to eliminate duplicates Z: 18 25.838 1.879 1.114 0.617 0.941 0.647 CA 1.500 18 residues pruned to eliminate duplicates Z: 15 27.062 2.036 1.149 0.676 1.000 0.857 CB 1.406 15 residues pruned to eliminate duplicates Z: 64 39.621 1.973 0.865 0.621 0.968 0.651 CB 1.250 64 residues pruned to eliminate duplicates Z: 43 38.397 1.990 0.970 0.709 0.905 0.714 CB 1.382 43 residues pruned to eliminate duplicates Z: 60 37.720 1.972 0.900 0.612 0.932 0.644 CB 1.265 60 residues pruned to eliminate duplicates Z: 26 23.704 1.939 0.963 0.539 0.960 0.680 CB 1.249 26 residues pruned to eliminate duplicates Z: 31 29.172 2.000 0.886 0.629 0.967 0.733 CB 1.294 31 residues pruned to eliminate duplicates Z: 118 47.144 1.981 0.766 0.546 0.940 0.581 CB 1.267 118 residues pruned to eliminate duplicates Z: 43 42.925 2.049 0.982 0.693 0.952 0.762 CB 1.435 43 residues pruned to eliminate duplicates Z: 58 36.070 1.984 0.923 0.580 0.895 0.614 CB 1.295 58 residues pruned to eliminate duplicates Z: 48 27.308 1.860 0.872 0.566 0.872 0.596 CB 1.231 48 residues pruned to eliminate duplicates Z: 43 41.000 2.040 0.831 0.718 0.976 0.762 CB 1.424 43 residues pruned to eliminate duplicates Z: 83 40.231 1.966 0.801 0.593 0.915 0.634 CB 1.255 83 residues pruned to eliminate duplicates Z: 68 38.832 1.953 0.824 0.618 0.940 0.627 CB 1.267 68 residues pruned to eliminate duplicates Z: 113 45.513 1.998 0.825 0.505 0.893 0.580 CB 1.314 113 residues pruned to eliminate duplicates Z: 45 39.624 2.051 0.871 0.632 0.909 0.659 CB 1.513 45 residues pruned to eliminate duplicates Z: 77 39.879 1.932 0.831 0.525 0.908 0.513 CB 1.390 77 residues pruned to eliminate duplicates Z: 64 37.766 2.000 0.870 0.607 0.905 0.667 CB 1.270 64 residues pruned to eliminate duplicates Z: 27 31.484 2.088 0.952 0.710 0.885 0.654 CB 1.415 27 residues pruned to eliminate duplicates Z: 64 39.520 1.974 0.938 0.629 0.921 0.683 CB 1.252 64 residues pruned to eliminate duplicates Z: 25 39.248 2.122 0.901 0.832 1.000 0.875 CB 1.490 25 residues pruned to eliminate duplicates Z: 63 45.021 2.023 0.922 0.638 0.919 0.661 CB 1.405 63 residues pruned to eliminate duplicates Z: 61 36.431 1.951 0.884 0.559 0.933 0.650 CB 1.295 61 residues pruned to eliminate duplicates Z: 61 41.901 2.006 0.933 0.629 0.967 0.600 CB 1.278 61 residues pruned to eliminate duplicates Z: 45 41.302 2.068 0.946 0.645 0.932 0.773 CB 1.450 45 residues pruned to eliminate duplicates Z: 44 44.084 2.024 1.061 0.711 0.930 0.767 CB 1.430 44 residues pruned to eliminate duplicates Z: 68 39.434 1.959 0.857 0.625 0.940 0.642 CB 1.252 68 residues pruned to eliminate duplicates Z: 59 41.630 1.997 1.019 0.614 0.914 0.638 CB 1.332 59 residues pruned to eliminate duplicates Z: 29 36.139 2.055 1.008 0.758 0.929 0.786 CB 1.417 29 residues pruned to eliminate duplicates Z: 26 32.754 2.096 1.000 0.705 0.920 0.800 CB 1.410 26 residues pruned to eliminate duplicates Z: 58 38.827 2.012 0.987 0.568 0.947 0.649 CB 1.272 58 residues pruned to eliminate duplicates Z: 47 34.808 2.022 0.940 0.562 0.891 0.522 CB 1.382 47 residues pruned to eliminate duplicates Z: 99 46.741 2.024 0.851 0.513 0.908 0.602 CB 1.371 99 residues pruned to eliminate duplicates Z: 60 45.576 2.019 1.010 0.580 0.915 0.661 CB 1.479 60 residues pruned to eliminate duplicates Z: 20 20.487 1.948 0.888 0.460 0.895 0.526 CB 1.488 20 residues pruned to eliminate duplicates Z: 23 13.436 1.809 0.826 0.455 0.818 0.500 CB 1.110 23 residues pruned to eliminate duplicates Z: 74 24.428 1.927 0.595 0.360 0.836 0.493 CB 1.295 74 residues pruned to eliminate duplicates Z: 32 22.083 1.999 0.770 0.433 0.871 0.548 CB 1.380 32 residues pruned to eliminate duplicates Z: 20 20.086 1.992 0.838 0.501 0.895 0.579 CB 1.405 20 residues pruned to eliminate duplicates Z: 43 20.728 1.902 0.696 0.366 0.810 0.571 CB 1.415 43 residues pruned to eliminate duplicates Z: 45 41.394 2.083 0.934 0.636 0.932 0.682 CB 1.463 45 residues pruned to eliminate duplicates Z: 62 40.961 2.022 0.910 0.592 0.902 0.574 CB 1.379 62 residues pruned to eliminate duplicates Z: 20 18.232 1.983 0.733 0.414 0.895 0.526 CB 1.489 20 residues pruned to eliminate duplicates Z: 20 21.202 2.048 0.958 0.469 0.842 0.526 CB 1.487 20 residues pruned to eliminate duplicates Z: 45 35.607 2.064 0.843 0.614 0.886 0.523 CB 1.430 45 residues pruned to eliminate duplicates Z: 84 39.681 2.017 0.738 0.495 0.916 0.566 CB 1.364 84 residues pruned to eliminate duplicates Z: 63 45.993 2.033 1.051 0.607 0.887 0.597 CB 1.426 63 residues pruned to eliminate duplicates Z: 21 20.439 2.001 0.871 0.443 0.850 0.600 CB 1.523 21 residues pruned to eliminate duplicates Z: 60 35.928 1.994 0.944 0.509 0.898 0.508 CB 1.331 60 residues pruned to eliminate duplicates Z: 46 34.905 2.024 0.920 0.582 0.867 0.644 CB 1.428 46 residues pruned to eliminate duplicates Z: 44 28.983 2.060 0.859 0.423 0.930 0.558 CB 1.343 44 residues pruned to eliminate duplicates Z: 39 23.369 2.003 0.719 0.379 0.921 0.526 CB 1.360 39 residues pruned to eliminate duplicates Z: 93 42.464 2.022 0.840 0.500 0.891 0.543 CB 1.334 93 residues pruned to eliminate duplicates Z: 30 24.928 2.051 0.830 0.475 0.897 0.690 CB 1.411 30 residues pruned to eliminate duplicates Z: 101 44.109 1.983 0.808 0.537 0.940 0.630 CB 1.263 101 residues pruned to eliminate duplicates Z: 33 20.006 2.021 0.624 0.395 0.906 0.719 CB 1.328 33 residues pruned to eliminate duplicates Z: 34 21.726 2.030 0.684 0.450 0.879 0.667 CB 1.325 34 residues pruned to eliminate duplicates Z: 60 35.441 2.024 0.768 0.558 0.881 0.627 CB 1.383 60 residues pruned to eliminate duplicates Z: 40 21.317 2.006 0.644 0.434 0.897 0.538 CB 1.235 40 residues pruned to eliminate duplicates Z: 39 17.051 1.956 0.435 0.353 0.921 0.500 CB 1.254 39 residues pruned to eliminate duplicates Z: 18 12.059 2.008 0.565 0.482 0.765 0.588 CB 1.240 18 residues pruned to eliminate duplicates Z: 36 20.352 2.053 0.635 0.420 0.914 0.571 CB 1.219 36 residues pruned to eliminate duplicates Z: 19 10.794 1.956 0.478 0.398 0.833 0.556 CB 1.177 19 residues pruned to eliminate duplicates Z: 20 13.855 1.975 0.663 0.440 0.895 0.474 CB 1.151 20 residues pruned to eliminate duplicates Z: 58 31.611 2.028 0.718 0.471 0.930 0.579 CB 1.332 59 residues pruned to eliminate duplicates Z: 6 4.806 1.802 0.642 0.281 0.800 0.600 CA 1.163 6 residues pruned to eliminate duplicates Z: 81 40.907 2.053 0.796 0.537 0.900 0.588 CB 1.329 81 residues pruned to eliminate duplicates Z: 53 27.949 2.000 0.769 0.426 0.885 0.462 CB 1.337 53 residues pruned to eliminate duplicates Z: 22 19.706 2.006 0.662 0.508 1.000 0.476 CB 1.279 22 residues pruned to eliminate duplicates Z: 52 31.307 2.055 0.766 0.454 0.922 0.686 CB 1.375 52 residues pruned to eliminate duplicates Z: 30 17.329 1.977 0.551 0.482 0.862 0.448 CB 1.240 30 residues pruned to eliminate duplicates Z: 31 17.661 2.001 0.597 0.472 0.900 0.567 CB 1.153 31 residues pruned to eliminate duplicates Z: 34 24.030 2.046 0.704 0.475 0.939 0.515 CB 1.309 34 residues pruned to eliminate duplicates Z: 55 27.948 2.012 0.701 0.454 0.889 0.611 CB 1.310 55 residues pruned to eliminate duplicates Z: 23 18.111 1.996 0.630 0.465 0.955 0.455 CB 1.288 23 residues pruned to eliminate duplicates Z: 24 18.809 1.862 0.786 0.458 0.957 0.696 CB 1.287 24 residues pruned to eliminate duplicates Z: 55 29.182 2.025 0.709 0.440 0.907 0.537 CB 1.344 55 residues pruned to eliminate duplicates Z: 22 24.224 2.052 0.828 0.538 1.000 0.667 CB 1.358 22 residues pruned to eliminate duplicates Z: 26 21.730 2.011 0.710 0.455 1.000 0.600 CB 1.324 26 residues pruned to eliminate duplicates Z: 22 24.885 2.034 0.914 0.528 1.000 0.667 CB 1.357 22 residues pruned to eliminate duplicates Z: 22 18.513 1.980 0.664 0.472 0.952 0.667 CB 1.324 22 residues pruned to eliminate duplicates Z: 22 19.421 2.016 0.753 0.536 0.905 0.619 CB 1.280 22 residues pruned to eliminate duplicates Z: 27 20.369 2.042 0.643 0.467 0.923 0.615 CB 1.334 27 residues pruned to eliminate duplicates Z: 16 13.271 2.000 0.660 0.390 1.000 0.600 CB 1.160 16 residues pruned to eliminate duplicates Z: 10 7.700 1.501 0.966 0.479 0.778 0.556 CA 1.142 131 residues left after pruning, divided into chains as follows: A: 131 CC for partial structure against native data = 46.64 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.509, Connect. = 0.766 for dens.mod. cycle 1 = 0.300, Contrast = 0.593, Connect. = 0.792 for dens.mod. cycle 2 = 0.300, Contrast = 0.721, Connect. = 0.812 for dens.mod. cycle 3 = 0.300, Contrast = 0.742, Connect. = 0.813 for dens.mod. cycle 4 = 0.300, Contrast = 0.757, Connect. = 0.814 for dens.mod. cycle 5 = 0.300, Contrast = 0.763, Connect. = 0.816 for dens.mod. cycle 6 = 0.300, Contrast = 0.771, Connect. = 0.817 for dens.mod. cycle 7 = 0.300, Contrast = 0.771, Connect. = 0.817 for dens.mod. cycle 8 = 0.300, Contrast = 0.774, Connect. = 0.818 for dens.mod. cycle 9 = 0.300, Contrast = 0.773, Connect. = 0.818 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 532 peaks > 0.5 sigma used to seed fragment search Space for about 182 unique residues taking solvent into account 140 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 44.007 2.150 1.087 0.945 1.000 0.850 CB 1.518 B: 21 37.711 2.148 0.920 0.940 0.950 0.850 CA 1.494 21 residues pruned to eliminate duplicates C: 12 6.869 1.768 0.707 0.292 0.727 0.455 O 1.192 D: 21 40.488 2.153 0.975 0.941 0.950 0.750 CA 1.555 21 residues pruned to eliminate duplicates E: 21 41.320 2.165 1.058 0.931 0.950 0.700 CB 1.525 21 residues pruned to eliminate duplicates F: 20 18.014 1.929 0.830 0.444 0.895 0.526 CB 1.386 G: 17 23.694 1.908 0.999 0.608 1.000 0.625 CB 1.402 H: 20 36.420 2.172 1.111 0.899 0.895 0.684 CB 1.456 20 residues pruned to eliminate duplicates I: 21 39.901 2.135 1.100 0.925 0.950 0.700 CB 1.470 21 residues pruned to eliminate duplicates J: 24 15.238 1.929 0.532 0.428 0.957 0.391 CB 1.211 K: 57 27.796 2.019 0.618 0.462 0.893 0.643 CB 1.324 41 residues pruned to eliminate duplicates L: 7 6.063 1.573 0.882 0.566 0.667 0.667 CB 1.176 M: 21 37.484 2.122 1.062 0.955 0.950 0.850 CB 1.386 21 residues pruned to eliminate duplicates N: 58 29.123 1.996 0.672 0.440 0.912 0.561 CB 1.347 58 residues pruned to eliminate duplicates O: 21 32.649 2.143 0.829 0.941 0.950 0.850 CA 1.360 21 residues pruned to eliminate duplicates P: 8 12.592 1.891 0.437 0.687 1.000 0.714 CB 1.475 12 residues pruned to eliminate duplicates Q: 9 6.915 1.606 0.452 0.848 0.875 0.500 CB 0.889 R: 20 21.017 2.019 0.841 0.497 0.895 0.789 CB 1.454 20 residues pruned to eliminate duplicates S: 20 16.232 1.947 0.759 0.582 0.895 0.632 CB 1.123 20 residues pruned to eliminate duplicates T: 21 42.064 2.160 1.063 0.941 0.950 0.800 CB 1.542 21 residues pruned to eliminate duplicates U: 20 44.969 2.203 1.168 0.943 0.947 0.684 CB 1.580 21 residues pruned to eliminate duplicates V: 6 10.427 1.899 0.820 0.601 0.800 0.800 CB 1.532 7 residues pruned to eliminate duplicates W: 39 24.508 2.024 0.637 0.492 0.947 0.632 CB 1.277 40 residues pruned to eliminate duplicates X: 8 6.689 1.813 0.470 0.544 1.000 0.429 CB 0.909 Y: 17 25.496 1.907 1.186 0.668 0.875 0.625 CB 1.496 18 residues pruned to eliminate duplicates Z: 60 37.484 1.922 0.881 0.566 0.915 0.559 CB 1.383 59 residues pruned to eliminate duplicates Z: 14 21.168 2.115 0.700 0.520 1.000 0.846 CA 1.601 14 residues pruned to eliminate duplicates Z: 20 42.024 2.176 1.095 0.949 1.000 0.842 CA 1.459 20 residues pruned to eliminate duplicates Z: 17 22.540 1.950 1.164 0.634 0.875 0.688 CB 1.346 17 residues pruned to eliminate duplicates Z: 15 10.424 1.946 0.649 0.296 0.714 0.571 CB 1.527 15 residues pruned to eliminate duplicates Z: 9 14.000 1.795 0.514 0.905 1.000 0.750 CB 1.296 Z: 47 25.238 2.010 0.654 0.471 0.891 0.522 CB 1.293 47 residues pruned to eliminate duplicates Z: 30 24.520 1.951 0.965 0.525 0.897 0.621 CB 1.293 21 residues pruned to eliminate duplicates Z: 8 6.531 1.906 0.088 0.596 0.857 0.714 CB 1.267 4 residues pruned to eliminate duplicates Z: 10 16.126 2.056 0.687 0.629 1.000 0.889 CB 1.372 10 residues pruned to eliminate duplicates Z: 9 8.443 1.681 0.426 0.525 0.875 0.750 N 1.389 Z: 21 37.014 2.121 1.099 0.931 0.850 0.700 CB 1.528 21 residues pruned to eliminate duplicates Z: 21 21.037 1.925 0.937 0.487 0.950 0.600 CB 1.346 21 residues pruned to eliminate duplicates Z: 8 12.950 1.820 0.398 0.911 1.000 1.000 CB 1.363 8 residues pruned to eliminate duplicates Z: 20 42.990 2.182 1.246 0.926 0.947 0.737 CB 1.490 20 residues pruned to eliminate duplicates Z: 21 19.804 1.962 0.835 0.487 0.900 0.600 CB 1.385 21 residues pruned to eliminate duplicates Z: 6 6.407 1.630 0.644 0.859 0.800 0.800 CB 0.984 6 residues pruned to eliminate duplicates Z: 6 5.513 1.528 0.407 0.614 1.000 0.800 CA 1.029 Z: 38 18.573 1.975 0.456 0.421 0.892 0.514 CB 1.293 38 residues pruned to eliminate duplicates Z: 6 6.634 1.685 0.383 0.818 1.000 0.400 CB 0.966 6 residues pruned to eliminate duplicates Z: 28 22.293 1.767 1.058 0.525 0.852 0.407 CA 1.351 28 residues pruned to eliminate duplicates Z: 36 20.192 2.003 0.646 0.449 0.829 0.514 CB 1.316 27 residues pruned to eliminate duplicates Z: 52 25.506 2.006 0.685 0.433 0.902 0.529 CB 1.255 52 residues pruned to eliminate duplicates Z: 15 11.846 1.979 0.731 0.461 0.857 0.571 CB 1.122 15 residues pruned to eliminate duplicates Z: 18 20.780 2.008 0.717 0.531 0.941 0.765 CB 1.505 18 residues pruned to eliminate duplicates Z: 13 7.753 1.847 0.574 0.306 0.917 0.583 CB 1.042 13 residues pruned to eliminate duplicates Z: 6 6.055 1.779 0.197 0.372 1.000 0.800 N 1.458 6 residues pruned to eliminate duplicates Z: 36 18.589 1.973 0.513 0.484 0.914 0.600 CB 1.170 36 residues pruned to eliminate duplicates Z: 6 5.315 1.763 0.893 0.777 1.000 0.800 CB 0.558 Z: 61 44.728 2.019 0.887 0.618 0.917 0.683 CB 1.478 61 residues pruned to eliminate duplicates Z: 19 37.794 2.163 0.977 0.934 0.944 0.722 CB 1.539 19 residues pruned to eliminate duplicates Z: 7 13.482 2.029 0.775 0.749 1.000 1.000 CB 1.224 7 residues pruned to eliminate duplicates Z: 6 2.823 1.515 0.072 0.477 0.800 0.400 CB 0.995 7 1.848 1.450 0.163 0.478 0.833 0.667 CB 0.549 ? Z: 9 14.455 1.792 0.490 0.908 1.000 0.875 CB 1.359 9 residues pruned to eliminate duplicates Z: 52 23.991 1.879 0.702 0.561 0.922 0.549 CB 1.074 46 residues pruned to eliminate duplicates Z: 10 14.779 1.645 0.743 0.884 1.000 0.889 CB 1.241 9 residues pruned to eliminate duplicates Z: 9 12.894 1.785 0.535 0.891 1.000 0.750 CB 1.196 9 residues pruned to eliminate duplicates Z: 8 4.519 1.756 -0.111 0.466 0.857 0.429 C 1.321 Z: 28 13.720 1.914 0.516 0.408 0.889 0.556 CB 1.128 28 residues pruned to eliminate duplicates Z: 7 7.123 1.765 0.592 0.562 0.833 0.667 CB 1.169 7 residues pruned to eliminate duplicates Z: 11 4.496 1.670 0.218 0.392 0.800 0.600 CB 0.979 11 residues pruned to eliminate duplicates Z: 32 20.759 1.869 0.797 0.468 0.903 0.613 CB 1.269 32 residues pruned to eliminate duplicates Z: 12 3.882 1.616 0.107 0.252 0.727 0.364 CB 1.197 Z: 26 21.611 1.861 0.762 0.545 0.920 0.600 CB 1.372 26 residues pruned to eliminate duplicates Z: 9 4.130 1.464 0.830 0.372 0.750 0.375 CB 0.833 Z: 8 7.260 1.808 -0.051 0.854 1.000 1.000 CB 1.181 8 residues pruned to eliminate duplicates Z: 8 11.003 1.877 0.956 0.845 1.000 0.571 CB 0.842 8 residues pruned to eliminate duplicates Z: 10 4.642 1.551 0.064 0.448 0.889 0.556 CB 1.113 10 residues pruned to eliminate duplicates Z: 11 11.285 1.751 0.456 0.647 1.000 0.700 CB 1.220 8 residues pruned to eliminate duplicates Z: 15 7.929 1.688 0.574 0.426 0.786 0.500 CB 1.096 Z: 9 14.484 1.744 0.694 0.904 1.000 0.750 CB 1.234 9 residues pruned to eliminate duplicates Z: 21 20.605 1.988 0.522 0.600 0.950 0.550 CB 1.456 21 residues pruned to eliminate duplicates Z: 6 9.934 1.835 0.328 0.881 1.000 1.000 CB 1.320 6 residues pruned to eliminate duplicates Z: 7 3.788 1.673 0.221 0.392 0.833 0.833 CB 1.018 7 residues pruned to eliminate duplicates Z: 21 34.578 2.090 0.963 0.931 0.950 0.900 CB 1.387 21 residues pruned to eliminate duplicates Z: 8 4.376 1.680 0.040 0.815 1.000 1.000 CB 0.720 8 residues pruned to eliminate duplicates Z: 6 3.935 1.887 -0.189 0.822 1.000 1.000 CB 0.870 Z: 8 8.851 1.661 0.878 0.517 0.857 0.429 CB 1.231 8 residues pruned to eliminate duplicates Z: 28 21.102 2.020 0.744 0.494 0.852 0.667 CB 1.361 28 residues pruned to eliminate duplicates Z: 63 42.739 2.066 0.827 0.571 0.935 0.661 CB 1.436 63 residues pruned to eliminate duplicates Z: 6 5.647 1.770 0.812 0.423 0.600 0.600 CA 1.422 6 residues pruned to eliminate duplicates Z: 30 24.628 1.935 0.961 0.473 1.000 0.448 CB 1.238 30 residues pruned to eliminate duplicates Z: 78 34.480 1.998 0.799 0.484 0.870 0.597 CB 1.277 78 residues pruned to eliminate duplicates Z: 6 6.512 1.453 0.422 0.772 1.000 0.400 O 1.108 6 residues pruned to eliminate duplicates Z: 9 13.530 1.650 0.623 0.801 1.000 0.750 CB 1.373 9 residues pruned to eliminate duplicates Z: 10 13.653 1.642 0.681 0.885 1.000 0.667 CB 1.190 10 residues pruned to eliminate duplicates Z: 14 6.337 1.781 0.241 0.457 0.846 0.538 CB 0.982 15 residues pruned to eliminate duplicates Z: 97 45.186 1.965 0.727 0.591 0.948 0.635 CB 1.314 97 residues pruned to eliminate duplicates Z: 12 5.521 1.805 0.475 0.339 0.727 0.364 CB 1.024 Z: 15 38.982 2.173 1.068 0.920 1.000 0.857 CA 1.633 15 residues pruned to eliminate duplicates Z: 9 6.824 1.669 0.417 0.649 0.875 0.875 CB 1.014 Z: 10 6.208 1.804 0.746 0.537 0.889 0.667 CB 0.712 16 residues pruned to eliminate duplicates Z: 16 4.536 1.550 0.755 0.359 0.667 0.400 CB 0.752 40 residues pruned to eliminate duplicates Z: 21 39.791 2.140 0.973 0.952 1.000 0.850 CB 1.452 21 residues pruned to eliminate duplicates Z: 79 45.490 2.068 0.834 0.557 0.936 0.603 CB 1.373 79 residues pruned to eliminate duplicates Z: 43 40.899 2.020 1.011 0.714 0.905 0.667 CB 1.414 43 residues pruned to eliminate duplicates Z: 18 24.281 2.024 0.935 0.871 0.882 0.588 CB 1.243 18 residues pruned to eliminate duplicates Z: 7 3.124 1.536 0.539 0.603 0.667 0.667 CB 0.734 7 residues pruned to eliminate duplicates Z: 25 21.822 1.886 0.990 0.498 0.875 0.583 CB 1.358 25 residues pruned to eliminate duplicates Z: 7 4.570 1.786 0.511 0.781 1.000 0.500 CB 0.540 Using tripeptides from previous cycle as seeds Z: 11 6.844 1.657 0.499 0.684 0.800 0.600 CB 0.920 11 residues pruned to eliminate duplicates Z: 10 11.740 1.754 0.600 0.717 1.000 0.667 CB 1.146 10 residues pruned to eliminate duplicates Z: 50 42.768 1.982 1.044 0.690 0.939 0.653 CB 1.350 50 residues pruned to eliminate duplicates Z: 50 41.131 1.934 1.010 0.671 0.898 0.612 CB 1.437 50 residues pruned to eliminate duplicates Z: 71 44.033 1.993 0.833 0.634 0.971 0.657 CB 1.308 71 residues pruned to eliminate duplicates Z: 10 8.519 1.700 0.522 0.721 0.889 0.556 CB 1.011 10 residues pruned to eliminate duplicates Z: 16 10.219 1.742 0.560 0.662 0.933 0.400 CB 0.895 16 residues pruned to eliminate duplicates Z: 54 37.267 1.925 1.020 0.664 0.925 0.604 CB 1.224 21 residues pruned to eliminate duplicates Z: 10 10.726 1.779 0.567 0.802 0.889 0.667 CB 1.109 10 residues pruned to eliminate duplicates Z: 41 24.688 1.832 0.677 0.542 0.975 0.600 CB 1.251 41 residues pruned to eliminate duplicates Z: 12 6.320 1.923 0.098 0.663 0.909 0.636 CB 0.853 12 residues pruned to eliminate duplicates Z: 12 7.109 1.941 0.171 0.647 0.909 0.364 CB 0.904 12 residues pruned to eliminate duplicates Z: 15 8.720 1.848 0.193 0.636 0.929 0.500 CB 1.003 15 residues pruned to eliminate duplicates Z: 15 9.363 1.836 0.202 0.664 0.929 0.571 CB 1.049 15 residues pruned to eliminate duplicates Z: 40 18.711 1.882 0.580 0.478 0.897 0.513 CB 1.148 40 residues pruned to eliminate duplicates Z: 12 7.608 1.928 0.260 0.675 0.909 0.727 CB 0.883 12 residues pruned to eliminate duplicates Z: 9 5.739 2.017 0.181 0.623 0.750 0.750 CB 1.011 9 residues pruned to eliminate duplicates Z: 12 6.430 1.929 -0.005 0.672 0.909 0.727 CB 0.948 12 residues pruned to eliminate duplicates Z: 16 7.888 1.841 0.160 0.623 0.933 0.467 CB 0.910 16 residues pruned to eliminate duplicates Z: 30 19.485 1.943 0.791 0.460 0.897 0.517 CB 1.208 30 residues pruned to eliminate duplicates Z: 39 23.463 1.900 0.673 0.525 0.947 0.632 CB 1.233 39 residues pruned to eliminate duplicates Z: 31 20.883 1.919 0.739 0.445 0.967 0.600 CB 1.250 31 residues pruned to eliminate duplicates Z: 30 22.102 1.955 0.741 0.459 1.000 0.414 CB 1.258 30 residues pruned to eliminate duplicates Z: 29 20.226 1.880 0.879 0.518 0.893 0.643 CB 1.190 29 residues pruned to eliminate duplicates Z: 32 23.566 1.912 0.810 0.441 0.968 0.484 CB 1.343 32 residues pruned to eliminate duplicates Z: 28 19.324 1.905 0.804 0.420 0.926 0.556 CB 1.269 28 residues pruned to eliminate duplicates Z: 35 22.757 1.937 0.726 0.471 0.912 0.471 CB 1.318 24 residues pruned to eliminate duplicates Z: 7 9.160 1.655 0.654 0.521 1.000 0.667 CB 1.337 7 residues pruned to eliminate duplicates Z: 31 22.930 1.931 0.833 0.466 0.967 0.633 CB 1.267 27 residues pruned to eliminate duplicates Z: 7 6.195 1.647 0.491 0.500 1.000 0.333 CB 1.030 Z: 6 5.922 1.925 0.792 0.424 1.000 0.800 CB 0.831 13 residues pruned to eliminate duplicates Z: 18 21.294 1.904 1.241 0.586 0.882 0.706 CB 1.263 18 residues pruned to eliminate duplicates Z: 27 19.650 1.821 0.851 0.482 0.923 0.462 CB 1.261 27 residues pruned to eliminate duplicates Z: 31 22.688 1.930 0.916 0.478 0.900 0.567 CB 1.272 31 residues pruned to eliminate duplicates Z: 14 29.191 2.053 1.290 0.690 1.000 0.692 CB 1.447 14 residues pruned to eliminate duplicates Z: 31 26.711 1.896 1.077 0.471 1.000 0.600 CB 1.275 31 residues pruned to eliminate duplicates Z: 25 22.813 1.843 1.011 0.537 0.917 0.542 CB 1.321 25 residues pruned to eliminate duplicates Z: 31 25.030 1.909 1.063 0.517 0.967 0.533 CB 1.180 31 residues pruned to eliminate duplicates Z: 32 27.080 1.924 0.960 0.482 0.968 0.613 CB 1.358 32 residues pruned to eliminate duplicates Z: 16 24.799 1.930 1.093 0.618 0.867 0.667 N 1.636 16 residues pruned to eliminate duplicates Z: 85 42.251 1.954 0.817 0.575 0.929 0.631 CB 1.301 85 residues pruned to eliminate duplicates Z: 44 39.011 2.012 0.922 0.675 0.930 0.744 CB 1.408 44 residues pruned to eliminate duplicates Z: 73 41.049 1.961 0.841 0.640 0.944 0.653 CB 1.245 73 residues pruned to eliminate duplicates Z: 74 38.842 1.968 0.698 0.624 0.945 0.658 CB 1.280 74 residues pruned to eliminate duplicates Z: 36 21.327 1.844 0.890 0.413 0.857 0.514 CB 1.322 36 residues pruned to eliminate duplicates Z: 61 43.821 2.025 0.896 0.624 0.967 0.683 CB 1.356 61 residues pruned to eliminate duplicates Z: 104 48.962 1.995 0.804 0.568 0.913 0.660 CB 1.375 104 residues pruned to eliminate duplicates Z: 68 39.857 1.972 0.742 0.639 0.970 0.672 CB 1.283 58 residues pruned to eliminate duplicates Z: 25 28.314 2.064 0.590 0.843 0.958 0.833 CA 1.369 25 residues pruned to eliminate duplicates Z: 70 38.608 1.972 0.788 0.628 0.928 0.623 CB 1.259 70 residues pruned to eliminate duplicates Z: 53 41.866 2.025 0.868 0.631 0.962 0.731 CB 1.411 53 residues pruned to eliminate duplicates Z: 64 41.308 1.996 0.898 0.638 0.921 0.683 CB 1.311 64 residues pruned to eliminate duplicates Z: 44 41.087 1.982 0.994 0.696 0.930 0.651 CB 1.425 44 residues pruned to eliminate duplicates Z: 67 38.084 1.981 0.797 0.592 0.939 0.667 CB 1.283 67 residues pruned to eliminate duplicates Z: 44 35.832 1.954 1.045 0.662 0.860 0.651 CB 1.368 44 residues pruned to eliminate duplicates Z: 80 46.625 1.985 0.917 0.590 0.924 0.532 CB 1.369 80 residues pruned to eliminate duplicates Z: 26 37.053 2.094 0.970 0.796 0.920 0.800 CB 1.506 26 residues pruned to eliminate duplicates Z: 27 35.792 2.038 1.029 0.772 0.923 0.731 CB 1.445 27 residues pruned to eliminate duplicates Z: 63 42.286 2.009 0.901 0.636 0.952 0.629 CB 1.301 63 residues pruned to eliminate duplicates Z: 25 45.210 2.150 1.045 0.840 1.000 0.792 CA 1.566 25 residues pruned to eliminate duplicates Z: 26 38.841 2.113 1.131 0.777 0.880 0.600 CB 1.535 26 residues pruned to eliminate duplicates Z: 90 42.669 1.960 0.814 0.578 0.899 0.573 CB 1.313 90 residues pruned to eliminate duplicates Z: 26 38.303 2.094 0.986 0.759 0.960 0.720 CA 1.523 26 residues pruned to eliminate duplicates Z: 106 54.160 2.036 0.861 0.566 0.933 0.648 CB 1.403 118 residues pruned to eliminate duplicates Z: 20 44.892 2.184 1.086 0.934 1.000 0.842 CB 1.577 20 residues pruned to eliminate duplicates Z: 59 43.008 2.011 0.999 0.605 0.897 0.638 CB 1.418 59 residues pruned to eliminate duplicates Z: 43 43.527 2.038 1.032 0.677 0.905 0.667 CB 1.523 43 residues pruned to eliminate duplicates Z: 64 40.303 2.002 0.945 0.600 0.968 0.635 CB 1.225 64 residues pruned to eliminate duplicates Z: 64 46.395 2.038 0.965 0.609 0.921 0.587 CB 1.430 64 residues pruned to eliminate duplicates Z: 88 45.542 1.968 0.843 0.558 0.954 0.644 CB 1.334 88 residues pruned to eliminate duplicates Z: 87 39.479 2.006 0.775 0.492 0.907 0.523 CB 1.330 87 residues pruned to eliminate duplicates Z: 60 41.572 1.977 1.043 0.547 0.898 0.559 CB 1.424 60 residues pruned to eliminate duplicates Z: 89 42.693 1.964 0.911 0.556 0.898 0.568 CB 1.279 89 residues pruned to eliminate duplicates Z: 20 19.649 2.009 0.840 0.457 0.895 0.684 CB 1.425 20 residues pruned to eliminate duplicates Z: 63 40.085 1.987 0.955 0.549 0.871 0.548 CB 1.434 63 residues pruned to eliminate duplicates Z: 20 18.961 2.030 0.757 0.436 0.895 0.632 CB 1.456 20 residues pruned to eliminate duplicates Z: 21 18.879 2.000 0.860 0.415 0.900 0.650 CB 1.378 21 residues pruned to eliminate duplicates Z: 44 40.105 2.088 0.848 0.623 0.930 0.721 CB 1.518 44 residues pruned to eliminate duplicates Z: 23 16.171 1.915 0.628 0.347 0.864 0.545 CB 1.513 23 residues pruned to eliminate duplicates Z: 72 45.454 2.050 0.820 0.590 0.930 0.690 CB 1.427 72 residues pruned to eliminate duplicates Z: 16 17.887 1.987 0.767 0.464 0.933 0.600 CA 1.462 16 residues pruned to eliminate duplicates Z: 50 34.585 2.006 0.782 0.576 0.898 0.551 CB 1.430 50 residues pruned to eliminate duplicates Z: 20 20.061 1.993 0.881 0.454 0.895 0.684 CB 1.437 20 residues pruned to eliminate duplicates Z: 20 21.806 2.042 0.754 0.449 0.895 0.684 CB 1.646 20 residues pruned to eliminate duplicates Z: 25 19.147 1.891 0.888 0.346 0.917 0.500 CB 1.411 25 residues pruned to eliminate duplicates Z: 21 17.613 1.964 0.756 0.396 0.900 0.600 CA 1.417 21 residues pruned to eliminate duplicates Z: 46 35.147 2.040 0.888 0.584 0.867 0.644 CB 1.448 46 residues pruned to eliminate duplicates Z: 84 44.984 2.013 0.857 0.517 0.916 0.627 CB 1.418 84 residues pruned to eliminate duplicates Z: 55 34.051 2.057 0.730 0.490 0.944 0.611 CB 1.392 55 residues pruned to eliminate duplicates Z: 36 25.535 2.026 0.685 0.428 0.943 0.571 CB 1.445 36 residues pruned to eliminate duplicates Z: 97 48.008 2.010 0.909 0.543 0.948 0.635 CB 1.292 97 residues pruned to eliminate duplicates Z: 31 20.238 2.007 0.659 0.507 0.933 0.600 CB 1.181 31 residues pruned to eliminate duplicates Z: 119 50.688 2.025 0.824 0.550 0.941 0.585 CB 1.279 119 residues pruned to eliminate duplicates Z: 36 20.891 1.999 0.612 0.471 0.914 0.600 CB 1.235 36 residues pruned to eliminate duplicates Z: 45 23.047 2.025 0.522 0.483 0.909 0.545 CB 1.262 45 residues pruned to eliminate duplicates Z: 40 16.670 1.951 0.502 0.406 0.821 0.513 CB 1.225 40 residues pruned to eliminate duplicates Z: 55 22.871 1.926 0.546 0.462 0.963 0.500 CB 1.127 55 residues pruned to eliminate duplicates Z: 11 6.065 1.820 0.161 0.307 0.900 0.700 CB 1.250 11 residues pruned to eliminate duplicates Z: 34 20.263 1.984 0.593 0.421 0.939 0.485 CB 1.291 34 residues pruned to eliminate duplicates Z: 35 17.830 1.993 0.537 0.453 0.882 0.647 CB 1.188 35 residues pruned to eliminate duplicates Z: 49 25.034 2.001 0.668 0.467 0.875 0.646 CB 1.279 49 residues pruned to eliminate duplicates Z: 32 21.304 2.036 0.568 0.481 0.935 0.548 CB 1.306 32 residues pruned to eliminate duplicates Z: 53 25.897 1.993 0.736 0.456 0.865 0.558 CB 1.255 53 residues pruned to eliminate duplicates Z: 34 22.256 2.061 0.552 0.448 0.970 0.545 CB 1.318 34 residues pruned to eliminate duplicates Z: 24 16.108 1.972 0.556 0.499 0.870 0.435 CB 1.260 24 residues pruned to eliminate duplicates Z: 32 22.543 2.077 0.586 0.509 0.903 0.581 CB 1.349 32 residues pruned to eliminate duplicates Z: 24 21.025 2.043 0.628 0.519 0.957 0.565 CB 1.353 24 residues pruned to eliminate duplicates Z: 51 29.095 2.038 0.748 0.450 0.900 0.560 CB 1.350 57 residues pruned to eliminate duplicates Z: 25 18.460 2.025 0.852 0.466 0.917 0.500 CB 1.134 25 residues pruned to eliminate duplicates Z: 14 19.383 2.077 0.812 0.580 1.000 0.692 CB 1.322 14 residues pruned to eliminate duplicates Z: 16 16.412 1.968 0.771 0.416 0.933 0.600 CB 1.423 16 residues pruned to eliminate duplicates Z: 16 16.493 1.938 0.705 0.478 1.000 0.400 CB 1.318 16 residues pruned to eliminate duplicates Z: 52 30.226 2.053 0.668 0.473 0.941 0.627 CB 1.349 52 residues pruned to eliminate duplicates Z: 25 11.171 1.762 0.603 0.353 0.792 0.375 CB 1.195 25 residues pruned to eliminate duplicates Z: 23 19.874 2.048 0.627 0.524 1.000 0.591 CB 1.242 23 residues pruned to eliminate duplicates Z: 24 17.609 1.995 0.611 0.491 0.870 0.478 CB 1.326 34 residues pruned to eliminate duplicates Z: 32 22.168 2.080 0.643 0.524 0.871 0.613 CB 1.307 32 residues pruned to eliminate duplicates Z: 34 18.827 1.942 0.564 0.451 0.879 0.576 CB 1.292 34 residues pruned to eliminate duplicates Z: 16 18.158 1.911 0.798 0.448 0.933 0.600 CB 1.542 16 residues pruned to eliminate duplicates Z: 53 27.990 2.021 0.740 0.454 0.904 0.692 CB 1.280 53 residues pruned to eliminate duplicates Z: 23 16.119 1.997 0.617 0.413 0.909 0.591 CB 1.282 23 residues pruned to eliminate duplicates Z: 28 22.846 1.970 0.736 0.504 1.000 0.556 CB 1.281 28 residues pruned to eliminate duplicates Z: 28 19.858 2.010 0.683 0.508 0.926 0.593 CB 1.210 28 residues pruned to eliminate duplicates Z: 8 11.408 1.969 0.719 0.601 0.857 0.571 CB 1.350 9 residues pruned to eliminate duplicates 130 residues left after pruning, divided into chains as follows: A: 71 B: 59 CC for partial structure against native data = 46.84 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.543, Connect. = 0.773 for dens.mod. cycle 1 = 0.300, Contrast = 0.624, Connect. = 0.797 for dens.mod. cycle 2 = 0.300, Contrast = 0.739, Connect. = 0.814 for dens.mod. cycle 3 = 0.300, Contrast = 0.753, Connect. = 0.815 for dens.mod. cycle 4 = 0.300, Contrast = 0.765, Connect. = 0.815 for dens.mod. cycle 5 = 0.300, Contrast = 0.768, Connect. = 0.817 for dens.mod. cycle 6 = 0.300, Contrast = 0.772, Connect. = 0.817 for dens.mod. cycle 7 = 0.300, Contrast = 0.773, Connect. = 0.818 for dens.mod. cycle 8 = 0.300, Contrast = 0.774, Connect. = 0.818 for dens.mod. cycle 9 = 0.300, Contrast = 0.773, Connect. = 0.819 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 557 peaks > 0.5 sigma used to seed fragment search Space for about 182 unique residues taking solvent into account 138 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 36.748 2.159 0.834 0.933 1.000 0.800 CA 1.448 B: 20 41.188 2.189 1.012 0.947 0.947 0.789 CA 1.564 20 residues pruned to eliminate duplicates C: 10 13.339 1.910 0.615 0.584 0.889 0.778 CB 1.496 D: 9 8.478 1.785 0.796 0.455 0.750 0.750 CB 1.305 E: 21 39.179 2.156 1.074 0.935 0.900 0.800 CB 1.517 21 residues pruned to eliminate duplicates F: 13 8.028 1.808 0.917 0.247 0.750 0.417 CB 1.193 13 residues pruned to eliminate duplicates G: 41 19.904 1.900 0.739 0.445 0.875 0.525 CB 1.151 H: 21 45.356 2.146 1.206 0.926 1.000 0.850 CA 1.502 21 residues pruned to eliminate duplicates I: 55 27.897 2.025 0.651 0.421 0.907 0.537 CB 1.359 J: 51 28.077 2.033 0.650 0.399 0.940 0.620 CB 1.401 49 residues pruned to eliminate duplicates K: 21 36.065 2.141 0.859 0.928 0.950 0.650 CB 1.494 21 residues pruned to eliminate duplicates L: 31 17.353 1.769 0.830 0.422 0.833 0.533 CB 1.274 25 residues pruned to eliminate duplicates M: 21 39.812 2.149 1.135 0.916 0.900 0.650 CA 1.523 21 residues pruned to eliminate duplicates N: 17 10.782 1.804 0.672 0.398 0.688 0.562 CB 1.447 27 residues pruned to eliminate duplicates O: 7 3.969 1.893 0.624 0.715 1.000 1.000 CB 0.434 P: 30 32.984 2.017 0.794 0.723 0.966 0.828 CA 1.433 32 residues pruned to eliminate duplicates Q: 20 41.938 2.199 1.126 0.925 0.947 0.789 CB 1.525 20 residues pruned to eliminate duplicates R: 53 28.047 2.049 0.655 0.437 0.923 0.654 CB 1.327 54 residues pruned to eliminate duplicates S: 26 18.826 2.048 0.635 0.458 0.920 0.520 CB 1.276 26 residues pruned to eliminate duplicates T: 25 17.142 1.885 0.707 0.481 0.958 0.542 CB 1.157 24 residues pruned to eliminate duplicates U: 47 31.414 1.938 0.884 0.563 0.978 0.630 CB 1.220 11 residues pruned to eliminate duplicates V: 55 28.011 2.015 0.628 0.472 0.926 0.648 CB 1.290 55 residues pruned to eliminate duplicates W: 9 8.217 1.983 0.349 0.441 0.750 0.750 O 1.539 X: 20 40.987 2.168 1.199 0.924 0.947 0.632 CB 1.461 21 residues pruned to eliminate duplicates Y: 13 6.973 1.726 0.268 0.413 0.833 0.750 CB 1.209 Z: 37 36.629 2.037 0.916 0.672 0.917 0.694 CB 1.456 37 residues pruned to eliminate duplicates Z: 8 12.737 1.790 0.894 0.866 1.000 0.714 CB 1.039 8 residues pruned to eliminate duplicates Z: 17 14.433 1.838 1.145 0.516 0.875 0.625 CB 1.030 17 residues pruned to eliminate duplicates Z: 8 6.238 1.626 0.507 0.507 0.857 0.714 CB 1.114 Z: 9 14.398 1.760 0.591 0.892 1.000 0.750 CB 1.306 Z: 19 34.530 2.164 0.865 0.933 1.000 1.000 CA 1.407 19 residues pruned to eliminate duplicates Z: 23 20.874 2.074 0.728 0.512 1.000 0.591 CB 1.227 23 residues pruned to eliminate duplicates Z: 13 12.961 2.004 0.827 0.331 0.750 0.500 CA 1.639 13 residues pruned to eliminate duplicates Z: 67 38.868 1.895 0.893 0.585 0.909 0.576 CB 1.351 67 residues pruned to eliminate duplicates Z: 21 43.955 2.135 1.143 0.943 1.000 0.750 CB 1.488 20 residues pruned to eliminate duplicates Z: 80 44.903 2.048 0.831 0.562 0.911 0.608 CB 1.392 81 residues pruned to eliminate duplicates Z: 21 45.584 2.139 1.258 0.952 0.950 0.800 CA 1.530 21 residues pruned to eliminate duplicates Z: 9 14.803 1.740 0.621 0.902 1.000 0.875 CB 1.323 9 residues pruned to eliminate duplicates Z: 46 41.750 2.036 0.951 0.625 0.911 0.733 CB 1.529 46 residues pruned to eliminate duplicates Z: 22 34.127 2.036 0.997 0.879 0.905 0.667 CB 1.469 22 residues pruned to eliminate duplicates Z: 9 6.983 1.685 0.654 0.750 0.750 0.375 CB 0.945 9 residues pruned to eliminate duplicates Z: 7 7.442 1.841 0.293 0.610 1.000 0.667 CB 1.150 6 residues pruned to eliminate duplicates Z: 8 10.285 1.808 0.820 0.656 0.714 0.714 CB 1.431 Z: 17 11.218 1.884 0.901 0.478 0.875 0.625 CB 0.915 17 residues pruned to eliminate duplicates Z: 8 5.638 1.886 0.126 0.729 0.857 0.571 CB 0.952 8 residues pruned to eliminate duplicates Z: 75 41.482 1.961 0.888 0.545 0.919 0.568 CB 1.356 75 residues pruned to eliminate duplicates Z: 30 18.625 2.020 0.633 0.479 0.897 0.586 CB 1.194 30 residues pruned to eliminate duplicates Z: 10 5.269 1.789 0.255 0.488 0.778 0.333 CB 1.017 Z: 11 10.657 1.770 0.730 0.555 1.000 0.700 CB 1.043 7 residues pruned to eliminate duplicates Z: 19 24.563 2.151 0.400 0.922 1.000 0.944 CA 1.352 19 residues pruned to eliminate duplicates Z: 53 35.525 1.961 0.699 0.629 0.904 0.654 CB 1.449 53 residues pruned to eliminate duplicates Z: 9 9.919 1.926 0.623 0.695 0.875 0.875 CB 1.073 8 residues pruned to eliminate duplicates Z: 63 42.251 1.991 0.869 0.594 0.919 0.629 CB 1.434 63 residues pruned to eliminate duplicates Z: 11 11.763 1.939 0.405 0.601 0.900 0.900 CB 1.378 11 residues pruned to eliminate duplicates Z: 35 19.751 1.974 0.585 0.461 0.882 0.647 CB 1.276 35 residues pruned to eliminate duplicates Z: 8 13.187 1.828 0.437 0.905 1.000 1.000 CB 1.350 8 residues pruned to eliminate duplicates Z: 19 38.055 2.207 0.913 0.934 1.000 0.889 CA 1.481 19 residues pruned to eliminate duplicates Z: 30 19.108 1.974 0.587 0.469 0.897 0.448 CB 1.303 30 residues pruned to eliminate duplicates Z: 56 26.789 1.991 0.642 0.441 0.964 0.600 CB 1.220 56 residues pruned to eliminate duplicates Z: 6 3.882 1.683 0.278 0.475 1.000 0.600 CB 0.828 Z: 48 31.280 2.058 0.689 0.500 0.957 0.553 CB 1.371 48 residues pruned to eliminate duplicates Z: 16 18.029 1.950 0.528 0.620 0.933 0.867 CB 1.494 16 residues pruned to eliminate duplicates Z: 8 3.836 1.715 -0.002 0.483 0.714 0.429 CB 1.206 Z: 97 48.233 2.028 0.820 0.562 0.906 0.646 CB 1.386 97 residues pruned to eliminate duplicates Z: 8 8.679 1.611 0.949 0.520 0.857 0.571 CB 1.195 8 residues pruned to eliminate duplicates Z: 11 7.658 1.649 0.724 0.386 0.800 0.400 CB 1.203 Z: 26 22.036 1.878 0.690 0.581 0.960 0.680 CB 1.339 26 residues pruned to eliminate duplicates Z: 8 15.831 1.823 0.752 0.905 1.000 0.857 CB 1.333 8 residues pruned to eliminate duplicates Z: 25 13.364 1.850 0.720 0.408 0.875 0.542 CB 1.079 36 residues pruned to eliminate duplicates Z: 7 3.626 1.347 0.497 0.377 0.833 0.500 CB 1.005 Z: 12 9.487 1.970 0.590 0.510 0.818 0.727 CB 1.105 12 residues pruned to eliminate duplicates Z: 26 18.331 1.963 0.576 0.509 0.920 0.560 CB 1.277 26 residues pruned to eliminate duplicates Z: 15 10.385 1.780 0.771 0.326 0.857 0.357 CB 1.244 15 residues pruned to eliminate duplicates Z: 53 30.702 2.033 0.678 0.480 0.923 0.500 CB 1.380 53 residues pruned to eliminate duplicates Z: 7 3.081 1.522 0.152 0.368 0.667 0.500 CB 1.239 Z: 6 3.884 1.804 -0.013 0.570 1.000 0.400 CB 0.911 4 residues pruned to eliminate duplicates Z: 15 7.226 1.810 0.682 0.467 0.643 0.643 CB 1.021 17 residues pruned to eliminate duplicates Z: 47 31.521 1.973 0.837 0.517 0.891 0.587 CB 1.415 47 residues pruned to eliminate duplicates Z: 116 46.641 1.959 0.797 0.544 0.930 0.565 CB 1.272 116 residues pruned to eliminate duplicates Z: 53 35.389 1.965 0.767 0.639 0.923 0.615 CB 1.345 53 residues pruned to eliminate duplicates Z: 9 4.703 1.678 0.152 0.787 1.000 0.750 CB 0.668 9 residues pruned to eliminate duplicates Z: 7 4.183 1.564 -0.010 0.726 0.833 0.667 N 1.079 6 residues pruned to eliminate duplicates Z: 6 6.536 1.886 0.391 0.858 1.000 1.000 CB 0.820 Z: 8 3.224 1.862 0.159 0.313 0.571 0.143 CB 1.216 8 residues pruned to eliminate duplicates Z: 68 41.237 1.952 0.950 0.618 0.940 0.701 CB 1.259 68 residues pruned to eliminate duplicates Z: 18 10.487 1.720 0.725 0.389 0.824 0.529 CB 1.171 18 residues pruned to eliminate duplicates Z: 7 5.116 1.723 0.071 0.649 1.000 0.833 CB 0.985 7 residues pruned to eliminate duplicates 6 1.455 1.693 0.384 0.567 0.600 0.400 CB 0.434 ? Z: 55 22.483 1.862 0.619 0.411 0.870 0.611 CB 1.279 55 residues pruned to eliminate duplicates Z: 6 13.899 2.043 0.702 0.741 1.000 1.000 CB 1.440 7 residues pruned to eliminate duplicates Z: 20 14.491 1.847 0.690 0.497 0.842 0.632 CB 1.269 26 residues pruned to eliminate duplicates Z: 9 8.640 1.647 0.026 0.857 1.000 0.875 CB 1.333 9 residues pruned to eliminate duplicates Z: 12 6.935 1.650 0.131 0.665 0.909 0.727 CB 1.058 11 residues pruned to eliminate duplicates Z: 7 11.720 1.927 0.331 0.781 1.000 1.000 CB 1.456 7 residues pruned to eliminate duplicates Z: 37 18.555 1.842 0.634 0.580 0.917 0.583 CB 1.037 37 residues pruned to eliminate duplicates Z: 11 7.764 1.531 0.671 0.513 0.800 0.600 O 1.184 11 residues pruned to eliminate duplicates Z: 63 37.031 1.963 0.934 0.634 0.887 0.468 CB 1.231 63 residues pruned to eliminate duplicates Z: 7 9.510 1.728 0.764 0.867 1.000 0.833 CB 0.932 Z: 34 29.557 1.895 0.772 0.608 0.970 0.788 CA 1.427 34 residues pruned to eliminate duplicates Z: 7 3.227 1.474 0.225 0.330 1.000 0.667 CB 0.878 Z: 8 10.529 1.713 0.826 0.886 1.000 0.286 CB 0.918 8 residues pruned to eliminate duplicates Z: 13 11.283 1.877 0.438 0.513 0.917 0.833 CB 1.300 13 residues pruned to eliminate duplicates Z: 27 19.856 1.845 0.889 0.528 0.846 0.577 CB 1.284 27 residues pruned to eliminate duplicates Z: 17 9.962 1.763 0.643 0.423 0.875 0.438 CB 1.064 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 31 35.275 2.007 0.942 0.766 0.967 0.633 CB 1.351 31 residues pruned to eliminate duplicates Z: 22 10.434 1.802 0.338 0.642 0.857 0.714 CB 0.965 22 residues pruned to eliminate duplicates Z: 11 9.619 1.709 0.600 0.689 0.900 0.700 CB 1.039 11 residues pruned to eliminate duplicates Z: 36 35.587 1.971 0.694 0.755 0.971 0.629 CB 1.478 36 residues pruned to eliminate duplicates Z: 28 35.247 1.996 1.050 0.778 0.889 0.630 CB 1.459 28 residues pruned to eliminate duplicates Z: 21 12.349 1.789 0.417 0.641 0.900 0.400 CB 1.062 21 residues pruned to eliminate duplicates Z: 11 9.516 1.721 0.572 0.685 0.900 0.700 CB 1.043 11 residues pruned to eliminate duplicates Z: 13 7.275 1.581 0.563 0.573 0.667 0.250 CB 1.188 13 residues pruned to eliminate duplicates Z: 41 26.646 1.894 0.870 0.639 0.900 0.550 CB 1.160 41 residues pruned to eliminate duplicates Z: 19 7.566 1.593 0.744 0.527 0.778 0.444 CB 0.804 19 residues pruned to eliminate duplicates Z: 52 41.668 1.979 0.928 0.702 0.922 0.667 CB 1.381 52 residues pruned to eliminate duplicates Z: 14 5.028 1.594 0.417 0.434 0.692 0.538 CB 0.955 Z: 9 10.019 2.014 0.499 0.741 1.000 0.625 CB 0.946 9 residues pruned to eliminate duplicates Z: 14 6.268 1.835 0.396 0.557 0.846 0.538 CB 0.759 28 residues pruned to eliminate duplicates Z: 14 6.686 1.868 0.336 0.562 0.846 0.538 CB 0.827 14 residues pruned to eliminate duplicates Z: 10 6.423 2.035 0.370 0.566 0.889 0.556 CB 0.810 10 residues pruned to eliminate duplicates Z: 24 11.361 1.824 0.534 0.635 0.913 0.609 CB 0.817 24 residues pruned to eliminate duplicates Z: 15 6.104 1.874 0.328 0.619 0.929 0.643 CB 0.631 15 residues pruned to eliminate duplicates Z: 23 10.468 1.843 0.672 0.459 0.864 0.455 CB 0.874 23 residues pruned to eliminate duplicates Z: 28 19.285 1.857 0.882 0.444 0.889 0.556 CB 1.266 28 residues pruned to eliminate duplicates Z: 18 9.933 1.859 0.570 0.479 1.000 0.588 CB 0.843 18 residues pruned to eliminate duplicates Z: 30 20.161 1.923 0.760 0.493 0.931 0.586 CB 1.196 30 residues pruned to eliminate duplicates Z: 34 21.381 1.945 0.626 0.513 0.970 0.545 CB 1.198 34 residues pruned to eliminate duplicates Z: 29 20.676 1.805 0.822 0.509 0.964 0.607 CB 1.221 29 residues pruned to eliminate duplicates Z: 28 15.623 1.856 0.681 0.419 0.889 0.444 CB 1.180 28 residues pruned to eliminate duplicates Z: 30 23.765 1.945 0.864 0.464 0.966 0.517 CB 1.308 30 residues pruned to eliminate duplicates Z: 33 22.619 1.949 0.804 0.524 0.906 0.594 CB 1.226 33 residues pruned to eliminate duplicates Z: 27 22.440 1.860 0.798 0.510 1.000 0.615 CB 1.302 27 residues pruned to eliminate duplicates Z: 37 22.294 1.866 0.725 0.549 0.944 0.611 CB 1.166 37 residues pruned to eliminate duplicates Z: 29 22.216 1.898 0.898 0.482 0.964 0.643 CB 1.231 29 residues pruned to eliminate duplicates Z: 40 24.444 1.885 0.718 0.548 0.974 0.641 CB 1.184 40 residues pruned to eliminate duplicates Z: 28 24.566 1.877 0.850 0.533 1.000 0.667 CB 1.317 28 residues pruned to eliminate duplicates Z: 31 22.860 1.892 0.815 0.484 0.933 0.533 CB 1.323 31 residues pruned to eliminate duplicates Z: 28 20.300 1.845 0.999 0.478 0.926 0.704 CB 1.170 28 residues pruned to eliminate duplicates Z: 22 23.693 1.905 0.834 0.571 1.000 0.619 CB 1.382 22 residues pruned to eliminate duplicates Z: 31 24.264 1.909 0.820 0.510 0.967 0.600 CB 1.305 31 residues pruned to eliminate duplicates Z: 115 47.261 2.013 0.772 0.521 0.921 0.570 CB 1.319 115 residues pruned to eliminate duplicates Z: 29 25.040 1.955 0.945 0.504 0.964 0.643 CB 1.286 29 residues pruned to eliminate duplicates Z: 23 19.478 1.799 0.861 0.537 0.909 0.591 CB 1.316 23 residues pruned to eliminate duplicates Z: 15 23.121 1.985 1.093 0.626 0.929 0.643 CB 1.423 15 residues pruned to eliminate duplicates Z: 41 23.551 1.853 0.728 0.561 0.975 0.600 CB 1.124 41 residues pruned to eliminate duplicates Z: 38 23.822 1.912 0.838 0.539 0.946 0.649 CB 1.134 38 residues pruned to eliminate duplicates Z: 61 36.896 1.951 0.790 0.564 0.950 0.700 CB 1.350 61 residues pruned to eliminate duplicates Z: 116 51.168 2.021 0.735 0.561 0.965 0.635 CB 1.330 116 residues pruned to eliminate duplicates Z: 79 42.595 1.963 0.760 0.554 0.923 0.590 CB 1.435 79 residues pruned to eliminate duplicates Z: 63 42.649 2.026 0.841 0.595 0.919 0.645 CB 1.443 63 residues pruned to eliminate duplicates Z: 53 25.564 1.899 0.647 0.553 0.923 0.577 CB 1.166 53 residues pruned to eliminate duplicates Z: 53 41.716 1.927 0.950 0.663 0.962 0.750 CB 1.377 53 residues pruned to eliminate duplicates Z: 63 42.223 2.002 0.820 0.635 0.968 0.790 CB 1.341 63 residues pruned to eliminate duplicates Z: 69 37.783 1.941 0.675 0.616 0.985 0.706 CB 1.281 69 residues pruned to eliminate duplicates Z: 43 40.699 2.002 0.846 0.704 0.929 0.762 CB 1.520 43 residues pruned to eliminate duplicates Z: 57 39.580 2.049 0.689 0.594 0.929 0.661 CB 1.505 33 residues pruned to eliminate duplicates Z: 21 35.867 2.160 0.904 0.895 0.950 0.650 CA 1.472 25 residues pruned to eliminate duplicates Z: 20 36.109 2.172 0.894 0.932 0.947 0.789 CA 1.484 20 residues pruned to eliminate duplicates Z: 79 41.401 2.028 0.726 0.541 0.923 0.615 CB 1.394 75 residues pruned to eliminate duplicates Z: 21 34.784 2.161 0.818 0.915 0.950 0.800 CA 1.472 21 residues pruned to eliminate duplicates Z: 42 48.867 2.071 1.142 0.721 0.951 0.732 CB 1.481 25 residues pruned to eliminate duplicates Z: 20 37.261 2.160 0.943 0.923 1.000 0.789 CA 1.431 20 residues pruned to eliminate duplicates Z: 52 42.887 1.983 0.891 0.639 0.980 0.588 CB 1.435 43 residues pruned to eliminate duplicates Z: 20 42.878 2.169 1.043 0.938 1.000 0.737 CA 1.544 20 residues pruned to eliminate duplicates Z: 70 40.966 1.925 0.811 0.625 0.957 0.710 CB 1.315 53 residues pruned to eliminate duplicates Z: 20 41.377 2.172 1.061 0.933 0.947 0.842 CA 1.562 20 residues pruned to eliminate duplicates Z: 64 44.272 2.028 0.889 0.630 0.905 0.603 CB 1.424 64 residues pruned to eliminate duplicates Z: 52 37.330 1.942 0.951 0.653 0.882 0.667 CB 1.357 52 residues pruned to eliminate duplicates Z: 43 45.425 2.040 1.026 0.708 0.976 0.738 CB 1.439 43 residues pruned to eliminate duplicates Z: 70 40.878 1.950 0.827 0.604 0.986 0.652 CB 1.269 70 residues pruned to eliminate duplicates Z: 46 41.330 2.008 1.021 0.661 0.933 0.667 CB 1.401 46 residues pruned to eliminate duplicates Z: 21 19.287 1.972 0.770 0.474 0.850 0.600 CB 1.493 21 residues pruned to eliminate duplicates Z: 60 40.725 2.011 0.884 0.583 0.898 0.610 CB 1.438 60 residues pruned to eliminate duplicates Z: 23 20.563 1.889 0.783 0.457 0.909 0.500 CB 1.496 23 residues pruned to eliminate duplicates Z: 85 43.665 1.985 0.828 0.580 0.952 0.583 CB 1.277 85 residues pruned to eliminate duplicates Z: 20 19.630 1.928 0.811 0.501 0.895 0.526 CB 1.440 20 residues pruned to eliminate duplicates Z: 55 32.810 1.937 0.746 0.554 0.889 0.537 CB 1.410 55 residues pruned to eliminate duplicates Z: 21 23.997 1.978 0.936 0.512 0.950 0.500 CB 1.458 21 residues pruned to eliminate duplicates Z: 48 32.998 2.021 0.882 0.578 0.830 0.553 CB 1.415 48 residues pruned to eliminate duplicates Z: 69 43.832 2.015 0.837 0.601 0.941 0.647 CB 1.385 69 residues pruned to eliminate duplicates Z: 19 24.306 2.053 0.961 0.520 0.889 0.667 CB 1.570 19 residues pruned to eliminate duplicates Z: 22 20.302 1.977 0.932 0.454 0.857 0.619 CB 1.418 22 residues pruned to eliminate duplicates Z: 31 24.209 1.887 0.816 0.463 0.900 0.633 CB 1.487 31 residues pruned to eliminate duplicates Z: 86 42.862 1.958 0.891 0.560 0.918 0.624 CB 1.291 86 residues pruned to eliminate duplicates Z: 63 42.949 2.022 0.920 0.594 0.887 0.597 CB 1.447 63 residues pruned to eliminate duplicates Z: 63 45.247 2.029 0.857 0.620 0.952 0.661 CB 1.431 63 residues pruned to eliminate duplicates Z: 100 42.215 1.965 0.855 0.543 0.879 0.525 CB 1.271 100 residues pruned to eliminate duplicates Z: 54 27.746 2.038 0.592 0.453 0.925 0.528 CB 1.333 54 residues pruned to eliminate duplicates Z: 82 45.345 1.999 0.844 0.555 0.926 0.580 CB 1.400 82 residues pruned to eliminate duplicates Z: 99 48.450 2.041 0.769 0.564 0.908 0.643 CB 1.403 99 residues pruned to eliminate duplicates Z: 75 46.428 2.034 0.986 0.549 0.919 0.622 CB 1.386 75 residues pruned to eliminate duplicates Z: 14 11.398 2.011 0.597 0.481 0.846 0.615 CB 1.185 14 residues pruned to eliminate duplicates Z: 53 24.683 2.001 0.645 0.424 0.865 0.538 CB 1.301 53 residues pruned to eliminate duplicates Z: 54 28.684 1.995 0.630 0.450 0.943 0.491 CB 1.351 54 residues pruned to eliminate duplicates Z: 38 21.866 2.040 0.601 0.482 0.919 0.595 CB 1.220 38 residues pruned to eliminate duplicates Z: 42 22.008 2.031 0.581 0.447 0.902 0.537 CB 1.253 42 residues pruned to eliminate duplicates Z: 55 27.735 2.010 0.670 0.440 0.926 0.519 CB 1.292 55 residues pruned to eliminate duplicates Z: 52 30.938 2.058 0.736 0.485 0.902 0.608 CB 1.365 52 residues pruned to eliminate duplicates Z: 97 47.740 1.994 0.815 0.532 0.927 0.594 CB 1.407 97 residues pruned to eliminate duplicates Z: 31 18.857 1.994 0.507 0.493 0.900 0.667 CB 1.282 31 residues pruned to eliminate duplicates Z: 39 19.228 2.000 0.430 0.418 0.921 0.500 CB 1.290 39 residues pruned to eliminate duplicates Z: 35 22.723 2.056 0.570 0.491 0.971 0.676 CB 1.256 35 residues pruned to eliminate duplicates Z: 35 21.960 2.050 0.659 0.458 0.912 0.559 CB 1.268 35 residues pruned to eliminate duplicates Z: 55 30.596 2.048 0.634 0.484 0.926 0.630 CB 1.366 55 residues pruned to eliminate duplicates Z: 54 25.951 1.973 0.736 0.452 0.868 0.509 CB 1.260 54 residues pruned to eliminate duplicates Z: 23 14.821 2.006 0.644 0.475 0.864 0.455 CB 1.137 23 residues pruned to eliminate duplicates Z: 22 18.355 2.014 0.641 0.476 0.905 0.619 CB 1.373 22 residues pruned to eliminate duplicates Z: 79 41.845 2.051 0.688 0.561 0.936 0.628 CB 1.379 79 residues pruned to eliminate duplicates Z: 25 17.329 2.063 0.562 0.500 0.917 0.500 CB 1.197 25 residues pruned to eliminate duplicates Z: 27 20.450 2.047 0.652 0.474 0.962 0.615 CB 1.267 27 residues pruned to eliminate duplicates Z: 35 24.685 2.059 0.687 0.535 0.941 0.647 CB 1.252 35 residues pruned to eliminate duplicates Z: 23 13.674 1.963 0.479 0.410 0.909 0.455 CB 1.213 23 residues pruned to eliminate duplicates Z: 57 25.919 1.994 0.599 0.428 0.893 0.571 CB 1.311 57 residues pruned to eliminate duplicates Z: 15 14.097 2.005 0.655 0.494 0.929 0.429 CB 1.230 15 residues pruned to eliminate duplicates Z: 17 13.680 1.928 0.689 0.490 0.875 0.688 CB 1.212 17 residues pruned to eliminate duplicates Z: 23 18.495 1.961 0.741 0.419 1.000 0.545 CB 1.257 23 residues pruned to eliminate duplicates Z: 53 27.809 2.022 0.607 0.463 0.904 0.596 CB 1.364 53 residues pruned to eliminate duplicates Z: 32 20.098 2.057 0.557 0.469 0.935 0.645 CB 1.244 32 residues pruned to eliminate duplicates Z: 32 21.609 2.079 0.648 0.494 0.903 0.677 CB 1.261 32 residues pruned to eliminate duplicates Z: 23 19.948 2.063 0.771 0.485 0.955 0.591 CB 1.238 23 residues pruned to eliminate duplicates Z: 32 23.621 2.061 0.699 0.527 0.935 0.645 CB 1.260 32 residues pruned to eliminate duplicates Z: 37 22.768 2.038 0.563 0.495 0.972 0.667 CB 1.231 37 residues pruned to eliminate duplicates Z: 25 14.806 1.904 0.454 0.432 0.875 0.542 CB 1.338 25 residues pruned to eliminate duplicates Z: 13 10.478 1.929 0.435 0.236 0.917 0.500 N 1.620 13 residues pruned to eliminate duplicates Z: 12 6.758 1.729 0.638 0.321 0.818 0.545 CB 1.071 17 residues pruned to eliminate duplicates Z: 6 3.474 1.449 0.891 0.279 0.600 0.200 CB 1.214 6 residues pruned to eliminate duplicates Z: 7 13.555 2.028 0.972 0.597 0.833 0.667 CB 1.514 7 residues pruned to eliminate duplicates Z: 8 12.125 1.885 0.648 0.559 1.000 0.714 CB 1.393 7 residues pruned to eliminate duplicates 117 residues left after pruning, divided into chains as follows: A: 9 B: 26 C: 28 D: 9 E: 45 CC for partial structure against native data = 37.63 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.496, Connect. = 0.757 for dens.mod. cycle 1 = 0.300, Contrast = 0.585, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.711, Connect. = 0.808 for dens.mod. cycle 3 = 0.300, Contrast = 0.733, Connect. = 0.810 for dens.mod. cycle 4 = 0.300, Contrast = 0.751, Connect. = 0.812 for dens.mod. cycle 5 = 0.300, Contrast = 0.759, Connect. = 0.813 for dens.mod. cycle 6 = 0.300, Contrast = 0.766, Connect. = 0.815 for dens.mod. cycle 7 TimeTaking 71.65