null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:12:57 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: ./2fg9-2.2-parrot-noncs/2fg9-2.2-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2fg9-2.2-parrot-noncs/2fg9-2.2-parrot-noncs.ins Phases from ./2fg9-2.2-parrot-noncs/2fg9-2.2-parrot-noncs.phi Native data from ./2fg9-2.2-parrot-noncs/2fg9-2.2-parrot-noncs.hkl Listing output to ./2fg9-2.2-parrot-noncs/2fg9-2.2-parrot-noncs.lst Phases output to ./2fg9-2.2-parrot-noncs/2fg9-2.2-parrot-noncs.phs Poly-Ala trace output to ./2fg9-2.2-parrot-noncs/2fg9-2.2-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: I 4 3 2 Allowed origin shift code: 0 10745 Reflections read from file ./2fg9-2.2-parrot-noncs/2fg9-2.2-parrot-noncs.phi 10745 Reflections read from file ./2fg9-2.2-parrot-noncs/2fg9-2.2-parrot-noncs.hkl 10745 Unique data, highest resolution = 2.201 Angstroms Anisotropic scaling: intensities multiplied by 0.000000h^2 +0.000000k^2 +0.000000l^2 +0.000000kl +0.000000hl +0.000000hk 12 Reflections with d > 2.401 and 0 in range 2.401 > d > 2.201 added Density sharpening factor set to 0.45 Fourier grid = 256 x 256 x 65 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.691 = 0.298, Contrast = 0.202, Connect. = 0.661 for dens.mod. cycle 1 = 0.300, Contrast = 0.337, Connect. = 0.687 for dens.mod. cycle 2 = 0.300, Contrast = 0.542, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.792 for dens.mod. cycle 4 = 0.300, Contrast = 0.628, Connect. = 0.801 for dens.mod. cycle 5 = 0.300, Contrast = 0.639, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.645, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.649, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.651, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.652, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 597 peaks > 0.5 sigma used to seed fragment search Space for about 219 unique residues taking solvent into account 169 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 20.442 1.859 0.429 0.871 0.941 0.824 CB 1.446 B: 10 9.627 1.758 0.498 0.532 0.889 0.556 CB 1.329 C: 71 28.295 1.805 0.528 0.579 0.943 0.714 CB 1.205 18 residues pruned to eliminate duplicates D: 12 21.430 1.881 0.600 0.882 1.000 0.909 CA 1.555 E: 16 17.889 1.896 0.375 0.898 1.000 0.933 CB 1.267 16 residues pruned to eliminate duplicates F: 11 26.612 2.013 0.812 0.932 1.000 0.900 CA 1.612 11 residues pruned to eliminate duplicates G: 13 24.195 1.791 0.799 0.937 1.000 0.667 CA 1.507 13 residues pruned to eliminate duplicates H: 15 16.698 1.958 1.037 0.463 0.929 0.571 CB 1.252 I: 13 4.236 1.627 0.210 0.307 0.667 0.333 CB 1.155 11 residues pruned to eliminate duplicates J: 12 22.561 1.852 0.741 0.915 1.000 0.818 CA 1.491 12 residues pruned to eliminate duplicates K: 31 20.557 1.776 0.677 0.536 0.967 0.700 CB 1.259 38 residues pruned to eliminate duplicates L: 11 22.943 2.007 0.668 0.905 1.000 0.900 CB 1.543 11 residues pruned to eliminate duplicates M: 8 8.556 1.793 0.430 0.787 0.714 0.571 CA 1.372 8 residues pruned to eliminate duplicates N: 13 25.538 1.801 0.947 0.929 1.000 0.417 CB 1.472 13 residues pruned to eliminate duplicates O: 12 20.177 1.948 0.451 0.913 1.000 0.909 CA 1.523 12 residues pruned to eliminate duplicates P: 9 11.911 1.825 0.353 0.715 1.000 0.625 CA 1.403 9 residues pruned to eliminate duplicates Q: 11 22.520 2.010 0.603 0.908 1.000 0.600 CA 1.570 11 residues pruned to eliminate duplicates R: 11 19.525 1.993 0.419 0.894 1.000 0.900 CA 1.566 11 residues pruned to eliminate duplicates S: 18 20.975 1.830 0.605 0.924 1.000 0.765 CB 1.217 18 residues pruned to eliminate duplicates T: 7 10.426 1.959 0.339 0.760 0.833 0.500 CB 1.545 7 residues pruned to eliminate duplicates U: 18 20.559 1.855 0.518 0.840 0.941 0.588 CB 1.403 18 residues pruned to eliminate duplicates V: 9 12.391 1.624 0.710 0.821 1.000 0.750 CB 1.194 9 residues pruned to eliminate duplicates W: 71 34.780 1.840 0.671 0.631 0.957 0.714 CB 1.249 64 residues pruned to eliminate duplicates X: 6 6.980 1.687 0.785 0.592 0.800 0.800 CA 1.187 Y: 6 7.772 1.671 0.333 0.575 1.000 0.800 O 1.451 Z: 36 22.157 1.845 0.571 0.633 1.000 0.771 CB 1.140 36 residues pruned to eliminate duplicates Z: 59 32.849 1.863 0.677 0.649 0.948 0.724 CB 1.267 59 residues pruned to eliminate duplicates Z: 37 17.769 1.872 0.380 0.591 0.889 0.639 CB 1.182 37 residues pruned to eliminate duplicates Z: 11 22.657 1.942 0.743 0.900 1.000 0.700 CA 1.511 11 residues pruned to eliminate duplicates Z: 17 26.320 1.933 0.778 0.931 1.000 0.750 CB 1.338 17 residues pruned to eliminate duplicates Z: 13 21.608 1.855 0.591 0.890 1.000 0.500 CA 1.521 12 residues pruned to eliminate duplicates Z: 51 24.156 1.793 0.520 0.551 0.880 0.680 CB 1.356 51 residues pruned to eliminate duplicates Z: 13 26.841 1.828 0.900 0.916 1.000 0.667 CA 1.575 13 residues pruned to eliminate duplicates Z: 67 26.888 1.836 0.443 0.618 0.939 0.727 CB 1.190 54 residues pruned to eliminate duplicates Z: 37 25.515 1.889 0.606 0.651 0.944 0.556 CB 1.290 37 residues pruned to eliminate duplicates Z: 6 6.796 1.746 0.411 0.667 0.800 0.800 CB 1.321 6 residues pruned to eliminate duplicates Z: 13 10.533 1.714 0.538 0.441 1.000 0.667 CB 1.227 13 residues pruned to eliminate duplicates Z: 42 22.859 1.849 0.601 0.524 0.976 0.683 CB 1.208 24 residues pruned to eliminate duplicates Z: 7 9.111 1.935 0.289 0.714 0.833 0.667 CB 1.474 7 residues pruned to eliminate duplicates Z: 41 24.690 1.834 0.672 0.592 0.925 0.675 CB 1.260 32 residues pruned to eliminate duplicates Z: 39 26.065 1.832 0.657 0.569 0.947 0.658 CB 1.376 42 residues pruned to eliminate duplicates Z: 12 16.692 1.808 0.449 0.874 1.000 0.727 CA 1.399 12 residues pruned to eliminate duplicates Z: 18 19.246 1.873 0.713 0.857 0.824 0.412 CB 1.302 18 residues pruned to eliminate duplicates Z: 11 12.626 1.940 0.876 0.581 0.800 0.500 CB 1.269 11 residues pruned to eliminate duplicates Z: 23 17.765 1.876 0.499 0.589 0.909 0.773 CB 1.361 23 residues pruned to eliminate duplicates Z: 13 6.557 1.696 0.286 0.505 0.750 0.583 CB 1.151 13 residues pruned to eliminate duplicates Z: 17 24.781 1.910 0.600 0.936 1.000 0.750 CB 1.412 17 residues pruned to eliminate duplicates Z: 15 9.273 1.746 0.440 0.530 0.786 0.643 CB 1.218 15 residues pruned to eliminate duplicates Z: 46 24.421 1.847 0.576 0.596 0.911 0.733 CB 1.252 46 residues pruned to eliminate duplicates Z: 29 21.788 1.818 0.609 0.657 0.929 0.750 CB 1.310 29 residues pruned to eliminate duplicates Z: 6 9.262 1.845 0.420 0.717 1.000 0.800 CB 1.299 Z: 23 11.039 1.845 0.483 0.458 0.909 0.500 CB 0.988 23 residues pruned to eliminate duplicates Z: 45 23.690 1.856 0.489 0.600 0.932 0.682 CB 1.260 45 residues pruned to eliminate duplicates Z: 45 20.691 1.781 0.632 0.451 0.932 0.568 CB 1.211 45 residues pruned to eliminate duplicates Z: 8 3.750 1.391 0.495 0.438 0.857 0.429 CB 0.848 Z: 14 9.045 1.736 0.301 0.568 1.000 0.846 CB 1.040 6 residues pruned to eliminate duplicates Z: 8 10.657 1.654 0.476 0.893 1.000 1.000 CB 1.185 15 residues pruned to eliminate duplicates Z: 6 3.492 1.703 -0.034 0.660 0.800 0.800 CB 1.023 Z: 17 10.662 1.810 0.672 0.511 0.812 0.562 CB 1.072 17 residues pruned to eliminate duplicates Z: 25 13.666 1.702 0.515 0.566 0.875 0.625 CB 1.161 9 residues pruned to eliminate duplicates Z: 17 19.567 1.865 0.384 0.893 1.000 0.875 CA 1.361 17 residues pruned to eliminate duplicates Z: 11 19.699 1.932 0.427 0.927 1.000 1.000 CA 1.583 11 residues pruned to eliminate duplicates Z: 61 29.777 1.851 0.593 0.615 0.950 0.717 CB 1.232 61 residues pruned to eliminate duplicates Z: 7 7.675 1.577 0.939 0.542 0.833 0.667 CB 1.180 6 residues pruned to eliminate duplicates Z: 9 6.241 1.512 0.406 0.782 0.875 0.625 CB 0.925 9 residues pruned to eliminate duplicates Z: 6 5.718 1.744 0.690 0.607 0.800 0.400 CB 0.980 Z: 26 15.682 1.834 0.620 0.470 0.880 0.560 CB 1.237 26 residues pruned to eliminate duplicates Z: 17 25.174 1.904 0.893 0.898 0.938 0.562 CB 1.332 17 residues pruned to eliminate duplicates Z: 7 6.451 1.587 0.681 0.559 1.000 0.500 CB 0.932 Z: 7 6.516 1.620 0.113 0.853 1.000 1.000 CB 1.090 7 residues pruned to eliminate duplicates Z: 16 18.606 1.909 0.391 0.905 1.000 0.867 CB 1.288 16 residues pruned to eliminate duplicates Z: 17 25.718 1.906 0.693 0.933 1.000 0.750 CB 1.390 17 residues pruned to eliminate duplicates Z: 17 22.236 1.902 0.518 0.917 1.000 0.812 CB 1.358 17 residues pruned to eliminate duplicates Z: 47 22.042 1.779 0.654 0.600 0.891 0.739 CB 1.127 47 residues pruned to eliminate duplicates Z: 40 23.636 1.847 0.677 0.606 0.949 0.692 CB 1.165 40 residues pruned to eliminate duplicates Z: 36 19.936 1.749 0.628 0.517 0.943 0.743 CB 1.234 29 residues pruned to eliminate duplicates Z: 8 9.206 1.821 0.829 0.617 0.857 0.714 CB 1.091 8 residues pruned to eliminate duplicates Z: 8 8.964 1.840 0.348 0.852 1.000 0.857 CB 1.010 8 residues pruned to eliminate duplicates Z: 20 13.622 1.718 0.698 0.537 0.947 0.684 CB 1.091 16 residues pruned to eliminate duplicates Z: 6 2.851 1.435 0.457 0.395 0.800 0.200 CB 0.852 Z: 12 13.309 1.809 0.524 0.568 1.000 0.727 CB 1.363 12 residues pruned to eliminate duplicates Z: 8 12.329 1.841 0.809 0.820 0.857 0.429 CB 1.237 8 residues pruned to eliminate duplicates Z: 54 33.829 1.877 0.652 0.663 0.981 0.792 CB 1.313 54 residues pruned to eliminate duplicates Z: 9 7.437 1.714 0.499 0.597 0.750 0.750 O 1.244 Z: 45 19.543 1.774 0.704 0.455 0.886 0.659 CB 1.151 45 residues pruned to eliminate duplicates Z: 18 10.934 1.682 0.658 0.456 0.882 0.588 CB 1.128 14 residues pruned to eliminate duplicates Z: 17 22.155 1.853 0.644 0.861 1.000 0.562 CB 1.335 17 residues pruned to eliminate duplicates Z: 6 3.968 1.687 0.224 0.487 0.800 0.800 CB 1.089 Z: 7 12.635 1.818 0.670 0.871 1.000 1.000 CA 1.238 7 residues pruned to eliminate duplicates Z: 17 27.227 1.912 0.898 0.925 1.000 0.812 CB 1.316 17 residues pruned to eliminate duplicates Z: 7 4.249 1.666 0.444 0.295 0.667 0.667 CB 1.361 7 residues pruned to eliminate duplicates Z: 11 24.140 1.958 0.847 0.911 1.000 0.700 CB 1.495 11 residues pruned to eliminate duplicates Z: 16 24.812 1.941 0.851 0.927 1.000 0.800 CB 1.250 16 residues pruned to eliminate duplicates Z: 6 3.754 1.499 0.870 0.357 0.600 0.200 CB 1.164 Z: 64 28.377 1.849 0.619 0.598 0.873 0.651 CB 1.245 64 residues pruned to eliminate duplicates Z: 6 4.015 1.664 -0.122 0.600 1.000 0.600 O 1.117 Z: 46 28.657 1.836 0.706 0.659 0.956 0.667 CB 1.231 46 residues pruned to eliminate duplicates Z: 13 15.070 1.836 0.468 0.636 1.000 0.833 CA 1.421 13 residues pruned to eliminate duplicates Z: 39 22.375 1.874 0.585 0.548 0.921 0.684 CB 1.267 39 residues pruned to eliminate duplicates Z: 36 11.052 1.735 0.326 0.381 0.771 0.571 CB 1.194 36 residues pruned to eliminate duplicates Z: 23 18.037 1.899 0.440 0.690 0.955 0.773 CB 1.237 23 residues pruned to eliminate duplicates Z: 7 2.827 1.631 0.174 0.246 0.833 0.667 CB 0.969 7 residues pruned to eliminate duplicates Z: 9 6.279 1.569 0.516 0.734 0.875 0.750 CB 0.864 9 residues pruned to eliminate duplicates Z: 8 9.129 1.623 0.476 0.899 1.000 0.857 CB 1.029 8 residues pruned to eliminate duplicates Z: 11 4.956 1.475 0.247 0.578 0.800 0.700 O 0.988 11 residues pruned to eliminate duplicates Z: 8 10.183 1.651 0.484 0.902 1.000 1.000 CB 1.121 8 residues pruned to eliminate duplicates Z: 40 21.059 1.753 0.589 0.535 0.897 0.641 CB 1.303 42 residues pruned to eliminate duplicates Z: 23 11.335 1.757 0.759 0.420 0.773 0.500 CB 1.100 23 residues pruned to eliminate duplicates Z: 17 24.624 1.887 0.750 0.928 1.000 0.562 CB 1.306 17 residues pruned to eliminate duplicates Z: 10 5.586 1.585 0.179 0.476 0.889 0.556 CB 1.148 10 residues pruned to eliminate duplicates Z: 17 25.297 1.839 0.830 0.929 1.000 0.625 CB 1.315 17 residues pruned to eliminate duplicates Z: 10 13.404 1.879 0.716 0.656 1.000 0.556 CB 1.198 10 residues pruned to eliminate duplicates Z: 10 9.818 1.610 0.583 0.852 1.000 0.778 CA 0.950 10 residues pruned to eliminate duplicates Z: 8 4.960 1.655 0.540 0.408 0.714 0.429 CB 1.135 8 residues pruned to eliminate duplicates Z: 63 33.541 1.837 0.643 0.609 0.952 0.677 CB 1.338 73 residues pruned to eliminate duplicates Z: 9 8.765 1.623 0.239 0.923 1.000 1.000 CB 1.083 9 residues pruned to eliminate duplicates Z: 9 13.148 1.620 0.793 0.882 1.000 1.000 CB 1.158 9 residues pruned to eliminate duplicates Z: 14 3.631 1.523 0.351 0.267 0.769 0.308 CB 0.830 12 residues pruned to eliminate duplicates Z: 9 2.219 1.460 0.318 0.238 0.625 0.375 O 0.884 Z: 25 14.735 1.777 0.471 0.561 0.875 0.667 CB 1.239 38 residues pruned to eliminate duplicates 138 residues left after pruning, divided into chains as follows: A: 12 B: 126 CC for partial structure against native data = 30.48 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.429, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.505, Connect. = 0.773 for dens.mod. cycle 2 = 0.300, Contrast = 0.599, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 0.612, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.623, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.629, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.634, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.637, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.639, Connect. = 0.814 for dens.mod. cycle 9 = 0.300, Contrast = 0.640, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 651 peaks > 0.5 sigma used to seed fragment search Space for about 219 unique residues taking solvent into account 180 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 22.756 2.095 0.393 0.931 1.000 0.818 CA 1.643 B: 13 21.360 1.968 0.420 0.906 1.000 0.750 CA 1.569 12 residues pruned to eliminate duplicates C: 7 6.655 1.744 0.415 0.394 0.833 0.500 N 1.477 D: 21 13.007 1.777 0.699 0.404 0.800 0.450 N 1.332 E: 12 23.667 2.071 0.547 0.915 1.000 0.818 CA 1.574 12 residues pruned to eliminate duplicates F: 11 19.789 2.087 0.721 0.855 0.800 0.600 CA 1.607 11 residues pruned to eliminate duplicates G: 56 32.496 1.943 0.659 0.608 0.945 0.564 CB 1.297 H: 16 22.550 1.929 0.661 0.933 1.000 0.800 CB 1.268 16 residues pruned to eliminate duplicates I: 7 2.365 1.396 0.503 0.144 0.833 0.333 CB 0.858 J: 32 23.514 1.875 0.498 0.612 0.935 0.677 CA 1.445 13 residues pruned to eliminate duplicates K: 8 17.702 2.006 0.699 0.841 1.000 0.857 CB 1.464 8 residues pruned to eliminate duplicates L: 13 21.407 1.921 0.546 0.898 1.000 0.833 CA 1.488 13 residues pruned to eliminate duplicates M: 13 21.828 1.905 0.678 0.880 1.000 0.750 CA 1.428 13 residues pruned to eliminate duplicates N: 58 27.316 1.933 0.442 0.583 0.912 0.667 CB 1.314 58 residues pruned to eliminate duplicates O: 8 5.386 1.885 0.425 0.452 0.714 0.571 CB 1.114 P: 13 21.169 1.941 0.484 0.909 1.000 0.833 CA 1.506 13 residues pruned to eliminate duplicates Q: 11 7.295 1.834 0.558 0.249 0.800 0.500 CB 1.348 R: 7 12.787 2.110 0.586 0.779 0.833 0.667 CB 1.464 7 residues pruned to eliminate duplicates S: 12 23.838 1.900 1.041 0.918 0.909 0.727 CA 1.438 12 residues pruned to eliminate duplicates T: 17 20.789 1.932 0.479 0.852 1.000 0.938 CB 1.346 17 residues pruned to eliminate duplicates U: 8 11.321 1.973 0.457 0.784 1.000 0.571 CA 1.159 8 residues pruned to eliminate duplicates V: 13 26.306 1.930 0.921 0.913 0.917 0.583 CA 1.582 13 residues pruned to eliminate duplicates W: 7 7.841 1.769 0.290 0.671 1.000 0.833 CB 1.198 X: 12 22.611 2.077 0.453 0.912 1.000 0.818 CA 1.599 12 residues pruned to eliminate duplicates Y: 13 26.137 1.933 0.700 0.917 1.000 0.750 CA 1.620 13 residues pruned to eliminate duplicates Z: 11 21.736 2.066 0.410 0.932 1.000 1.000 CA 1.648 11 residues pruned to eliminate duplicates Z: 12 21.814 2.076 0.582 0.904 0.909 0.727 CB 1.569 12 residues pruned to eliminate duplicates Z: 14 11.845 1.671 0.689 0.682 0.846 0.769 CB 1.164 12 residues pruned to eliminate duplicates Z: 8 13.859 1.937 0.584 0.728 1.000 0.714 CA 1.390 8 residues pruned to eliminate duplicates Z: 7 9.601 2.148 0.189 0.770 0.833 0.833 CA 1.451 7 residues pruned to eliminate duplicates Z: 37 24.750 2.005 0.530 0.537 0.944 0.639 CB 1.373 33 residues pruned to eliminate duplicates Z: 18 18.687 1.923 0.546 0.861 0.941 0.765 CB 1.190 18 residues pruned to eliminate duplicates Z: 17 21.973 1.906 0.871 0.925 1.000 0.375 CB 1.081 17 residues pruned to eliminate duplicates Z: 13 24.448 1.949 0.668 0.914 1.000 0.583 CA 1.535 13 residues pruned to eliminate duplicates Z: 40 25.943 1.968 0.526 0.553 1.000 0.641 CB 1.314 40 residues pruned to eliminate duplicates Z: 16 20.301 1.970 0.765 0.911 0.933 0.600 CB 1.145 16 residues pruned to eliminate duplicates Z: 17 19.634 1.895 0.570 0.847 1.000 0.750 CB 1.225 17 residues pruned to eliminate duplicates Z: 18 20.779 1.906 0.481 0.909 1.000 0.882 CB 1.267 18 residues pruned to eliminate duplicates Z: 12 7.253 1.672 0.339 0.535 0.727 0.545 CB 1.298 14 residues pruned to eliminate duplicates Z: 6 6.302 1.985 0.237 0.634 1.000 0.600 CB 1.012 Z: 52 27.281 1.912 0.532 0.593 0.961 0.647 CB 1.241 52 residues pruned to eliminate duplicates Z: 7 5.919 2.009 0.455 0.535 1.000 0.667 CB 0.798 6 residues pruned to eliminate duplicates Z: 47 28.461 1.924 0.540 0.599 0.978 0.717 CB 1.317 54 residues pruned to eliminate duplicates Z: 17 21.025 1.960 0.553 0.925 0.938 0.750 CB 1.293 17 residues pruned to eliminate duplicates Z: 34 21.772 1.939 0.454 0.592 0.939 0.697 CB 1.311 34 residues pruned to eliminate duplicates Z: 10 6.206 2.010 0.267 0.421 0.889 0.444 CB 0.993 10 residues pruned to eliminate duplicates Z: 12 25.337 2.074 0.608 0.932 1.000 0.909 CB 1.599 12 residues pruned to eliminate duplicates Z: 9 14.847 1.960 0.703 0.806 1.000 0.500 CA 1.203 9 residues pruned to eliminate duplicates Z: 6 6.487 1.677 0.827 0.682 0.800 0.800 CB 1.002 Z: 10 9.533 1.754 0.485 0.542 0.889 0.667 CA 1.317 Z: 8 9.646 1.871 0.476 0.617 0.857 0.571 CB 1.378 8 residues pruned to eliminate duplicates 6 1.300 1.708 0.147 0.194 0.400 0.200 CB 1.069 ? Z: 13 19.882 1.838 0.760 0.905 0.833 0.500 CA 1.515 13 residues pruned to eliminate duplicates Z: 6 3.980 1.662 0.477 0.380 0.800 0.400 CB 1.030 Z: 8 3.461 1.476 0.176 0.402 0.714 0.714 CB 1.170 7 residues pruned to eliminate duplicates Z: 6 5.854 1.889 0.671 0.841 1.000 1.000 CB 0.618 6 residues pruned to eliminate duplicates Z: 42 27.568 1.909 0.515 0.651 0.927 0.732 CB 1.395 42 residues pruned to eliminate duplicates Z: 8 5.746 1.940 0.251 0.683 0.571 0.571 CA 1.324 8 residues pruned to eliminate duplicates Z: 18 24.867 1.915 0.908 0.923 1.000 0.471 CB 1.160 18 residues pruned to eliminate duplicates Z: 36 17.343 1.813 0.551 0.472 0.857 0.429 CB 1.251 36 residues pruned to eliminate duplicates Z: 16 22.288 2.019 0.844 0.900 0.933 0.600 CB 1.183 16 residues pruned to eliminate duplicates Z: 6 4.477 1.629 0.010 0.655 1.000 0.800 CB 1.054 Z: 8 3.100 1.640 0.020 0.322 0.714 0.429 CB 1.193 Z: 56 30.199 1.922 0.544 0.630 0.982 0.618 CB 1.238 46 residues pruned to eliminate duplicates Z: 18 15.583 1.930 0.315 0.851 0.882 0.765 CB 1.249 18 residues pruned to eliminate duplicates Z: 36 24.824 1.951 0.585 0.549 0.943 0.629 CB 1.371 36 residues pruned to eliminate duplicates Z: 9 10.587 1.821 0.336 0.670 1.000 1.000 O 1.315 10 residues pruned to eliminate duplicates Z: 22 12.588 1.786 0.418 0.493 0.952 0.619 CB 1.147 22 residues pruned to eliminate duplicates Z: 6 7.055 1.698 0.710 0.581 0.800 0.800 N 1.256 Z: 10 9.904 2.091 0.551 0.469 0.889 0.778 CB 1.183 10 residues pruned to eliminate duplicates Z: 55 32.402 1.976 0.509 0.625 0.944 0.630 CB 1.391 58 residues pruned to eliminate duplicates Z: 55 28.495 1.898 0.626 0.611 0.944 0.630 CB 1.198 55 residues pruned to eliminate duplicates Z: 48 26.088 1.901 0.517 0.564 0.957 0.532 CB 1.295 48 residues pruned to eliminate duplicates Z: 9 10.110 1.830 0.532 0.850 0.875 0.750 CA 1.080 9 residues pruned to eliminate duplicates Z: 41 26.747 1.971 0.498 0.577 0.950 0.700 CB 1.400 41 residues pruned to eliminate duplicates Z: 6 4.993 1.615 0.505 0.738 0.600 0.400 CA 1.236 6 residues pruned to eliminate duplicates Z: 46 26.492 1.971 0.439 0.595 0.933 0.711 CB 1.362 46 residues pruned to eliminate duplicates Z: 14 7.619 1.492 0.296 0.407 0.923 0.538 CA 1.305 Z: 44 28.088 1.980 0.499 0.641 0.977 0.721 CB 1.295 44 residues pruned to eliminate duplicates Z: 21 21.628 1.986 0.531 0.558 1.000 0.600 CA 1.503 21 residues pruned to eliminate duplicates Z: 11 6.852 1.430 0.296 0.540 1.000 0.700 CB 1.125 11 residues pruned to eliminate duplicates Z: 13 5.329 1.628 0.181 0.526 0.917 0.750 CB 0.851 6 residues pruned to eliminate duplicates Z: 7 13.381 1.771 0.616 0.802 1.000 1.000 CB 1.466 11 residues pruned to eliminate duplicates Z: 40 24.393 1.941 0.570 0.625 0.923 0.538 CB 1.234 40 residues pruned to eliminate duplicates Z: 6 5.561 1.715 0.227 0.320 1.000 0.600 CA 1.440 6 residues pruned to eliminate duplicates Z: 6 4.493 1.752 -0.260 0.662 1.000 0.400 CB 1.335 6 residues pruned to eliminate duplicates Z: 24 23.393 1.948 0.577 0.677 1.000 0.783 CA 1.348 24 residues pruned to eliminate duplicates Z: 9 13.121 1.963 0.527 0.871 1.000 0.750 CA 1.129 9 residues pruned to eliminate duplicates Z: 17 25.938 1.965 0.805 0.884 1.000 0.688 CB 1.322 17 residues pruned to eliminate duplicates Z: 8 4.554 1.520 0.421 0.612 0.857 0.714 CB 0.837 Z: 17 20.770 1.946 0.731 0.905 1.000 0.750 CB 1.097 17 residues pruned to eliminate duplicates Z: 13 21.882 1.915 0.754 0.858 0.917 0.833 CA 1.510 13 residues pruned to eliminate duplicates Z: 10 7.603 1.486 0.615 0.889 1.000 0.778 CB 0.760 Z: 11 3.676 1.536 0.189 0.369 0.600 0.500 O 1.221 11 residues pruned to eliminate duplicates Z: 9 7.887 1.679 0.564 0.872 1.000 1.000 CB 0.775 9 residues pruned to eliminate duplicates Z: 8 6.243 1.674 0.643 0.495 1.000 0.857 CB 0.862 6 residues pruned to eliminate duplicates Z: 12 8.153 1.986 0.490 0.480 0.909 0.545 CB 0.932 12 residues pruned to eliminate duplicates Z: 8 8.395 1.760 0.253 0.921 1.000 1.000 CB 1.012 10 residues pruned to eliminate duplicates Z: 17 17.381 1.934 0.459 0.909 1.000 0.812 CB 1.093 17 residues pruned to eliminate duplicates Z: 13 7.039 1.429 0.412 0.545 0.833 0.583 O 1.156 16 residues pruned to eliminate duplicates Z: 90 38.602 1.948 0.630 0.561 0.933 0.584 CB 1.302 109 residues pruned to eliminate duplicates Z: 16 27.459 2.030 0.986 0.933 1.000 0.600 CB 1.227 16 residues pruned to eliminate duplicates Z: 45 28.129 1.953 0.635 0.624 0.932 0.682 CB 1.268 45 residues pruned to eliminate duplicates Z: 44 30.030 1.982 0.668 0.642 0.930 0.628 CB 1.304 44 residues pruned to eliminate duplicates Z: 23 20.568 1.816 0.572 0.694 0.955 0.773 CB 1.347 23 residues pruned to eliminate duplicates Z: 12 11.528 1.850 0.432 0.490 1.000 0.545 CB 1.325 12 residues pruned to eliminate duplicates Z: 8 3.534 1.530 0.772 0.340 0.857 0.429 CB 0.684 8 residues pruned to eliminate duplicates Z: 7 7.250 1.578 0.550 0.526 1.000 0.667 N 1.179 10 residues pruned to eliminate duplicates Z: 6 6.128 1.865 0.938 0.562 0.800 0.400 CB 0.892 6 residues pruned to eliminate duplicates Z: 16 17.723 1.937 0.347 0.901 1.000 0.800 CB 1.252 16 residues pruned to eliminate duplicates Z: 6 2.263 1.490 0.230 0.448 0.600 0.600 CB 0.971 6 residues pruned to eliminate duplicates Z: 8 9.733 1.877 0.299 0.673 0.857 0.571 CA 1.500 8 residues pruned to eliminate duplicates Z: 11 11.125 1.785 0.557 0.814 0.800 0.500 CB 1.204 11 residues pruned to eliminate duplicates Z: 32 12.425 1.725 0.417 0.462 0.742 0.484 CB 1.279 32 residues pruned to eliminate duplicates Z: 9 3.878 1.516 0.129 0.866 0.875 0.875 CB 0.671 9 residues pruned to eliminate duplicates Z: 6 4.110 1.562 0.831 0.428 0.800 0.800 CB 0.865 Z: 51 28.847 1.898 0.549 0.636 0.960 0.640 CB 1.273 51 residues pruned to eliminate duplicates 6 1.477 1.422 0.151 0.662 0.800 0.600 O 0.434 ? Z: 14 7.853 1.618 0.269 0.406 0.923 0.615 CB 1.269 Z: 8 8.338 1.748 0.565 0.901 1.000 1.000 CB 0.822 8 residues pruned to eliminate duplicates Z: 46 24.098 1.953 0.396 0.571 0.911 0.711 CB 1.350 46 residues pruned to eliminate duplicates Z: 39 28.074 1.968 0.659 0.703 0.921 0.684 CB 1.258 39 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 65 35.347 1.939 0.607 0.610 0.984 0.625 CB 1.298 66 residues pruned to eliminate duplicates Z: 6 4.356 1.287 1.625 0.406 0.800 0.400 N 0.795 Z: 6 3.263 1.730 0.064 0.440 0.800 0.400 CB 1.054 6 residues pruned to eliminate duplicates Z: 38 24.079 1.897 0.523 0.644 0.973 0.676 CB 1.231 37 residues pruned to eliminate duplicates Z: 19 18.252 1.928 0.427 0.804 1.000 0.611 CB 1.200 19 residues pruned to eliminate duplicates Z: 27 16.346 1.909 0.387 0.616 0.923 0.615 CB 1.174 27 residues pruned to eliminate duplicates Z: 26 17.675 1.939 0.463 0.640 0.960 0.520 CB 1.139 26 residues pruned to eliminate duplicates Z: 45 27.425 1.989 0.515 0.589 0.932 0.659 CB 1.352 45 residues pruned to eliminate duplicates Z: 43 30.834 1.992 0.554 0.655 0.976 0.762 CB 1.363 43 residues pruned to eliminate duplicates Z: 40 27.838 1.879 0.709 0.635 0.974 0.590 CB 1.255 39 residues pruned to eliminate duplicates Z: 17 23.790 1.982 0.742 0.917 1.000 0.688 CB 1.215 17 residues pruned to eliminate duplicates Z: 45 29.221 1.976 0.518 0.608 0.977 0.682 CB 1.356 45 residues pruned to eliminate duplicates Z: 36 26.073 1.946 0.641 0.669 0.943 0.657 CB 1.252 36 residues pruned to eliminate duplicates Z: 35 27.671 1.971 0.613 0.709 0.971 0.706 CB 1.272 35 residues pruned to eliminate duplicates Z: 26 19.506 1.950 0.552 0.684 0.920 0.560 CB 1.183 26 residues pruned to eliminate duplicates Z: 47 25.015 1.934 0.463 0.557 0.957 0.696 CB 1.289 47 residues pruned to eliminate duplicates Z: 45 28.809 1.965 0.527 0.620 0.955 0.659 CB 1.353 45 residues pruned to eliminate duplicates Z: 46 26.401 1.955 0.551 0.615 0.911 0.711 CB 1.278 46 residues pruned to eliminate duplicates Z: 45 28.367 1.973 0.597 0.611 0.932 0.705 CB 1.311 45 residues pruned to eliminate duplicates Z: 45 30.159 1.962 0.610 0.675 0.932 0.750 CB 1.314 45 residues pruned to eliminate duplicates Z: 56 33.180 1.963 0.582 0.627 0.945 0.673 CB 1.352 56 residues pruned to eliminate duplicates Z: 27 18.204 1.866 0.678 0.648 0.923 0.654 CB 1.076 27 residues pruned to eliminate duplicates Z: 46 23.956 1.936 0.510 0.619 0.889 0.578 CB 1.228 46 residues pruned to eliminate duplicates Z: 41 23.124 1.912 0.561 0.583 0.875 0.625 CB 1.293 41 residues pruned to eliminate duplicates Z: 46 28.060 1.965 0.531 0.604 0.978 0.644 CB 1.287 46 residues pruned to eliminate duplicates Z: 75 34.783 1.932 0.524 0.550 0.932 0.581 CB 1.403 71 residues pruned to eliminate duplicates Z: 11 11.337 1.925 0.560 0.562 1.000 0.800 CA 1.125 11 residues pruned to eliminate duplicates Z: 19 20.633 2.040 0.560 0.549 0.944 0.667 CA 1.543 19 residues pruned to eliminate duplicates Z: 46 30.686 1.959 0.591 0.624 0.978 0.733 CB 1.335 46 residues pruned to eliminate duplicates Z: 45 31.050 1.979 0.636 0.612 0.977 0.750 CB 1.330 45 residues pruned to eliminate duplicates Z: 45 29.297 1.963 0.621 0.597 0.955 0.568 CB 1.325 45 residues pruned to eliminate duplicates Z: 44 30.090 1.976 0.647 0.625 0.953 0.674 CB 1.314 44 residues pruned to eliminate duplicates Z: 47 27.699 1.955 0.546 0.597 0.957 0.587 CB 1.288 47 residues pruned to eliminate duplicates Z: 45 27.903 1.969 0.597 0.590 0.932 0.750 CB 1.318 45 residues pruned to eliminate duplicates Z: 47 29.564 1.946 0.668 0.610 0.978 0.652 CB 1.237 47 residues pruned to eliminate duplicates Z: 47 28.967 1.950 0.511 0.603 0.957 0.652 CB 1.374 47 residues pruned to eliminate duplicates Z: 48 28.644 1.940 0.626 0.600 0.957 0.553 CB 1.259 48 residues pruned to eliminate duplicates Z: 46 28.685 1.971 0.578 0.575 0.978 0.644 CB 1.308 46 residues pruned to eliminate duplicates Z: 47 27.159 1.946 0.585 0.595 0.935 0.587 CB 1.269 47 residues pruned to eliminate duplicates Z: 56 33.778 1.963 0.565 0.640 0.982 0.618 CB 1.324 56 residues pruned to eliminate duplicates Z: 44 32.189 1.994 0.742 0.627 0.930 0.581 CB 1.348 44 residues pruned to eliminate duplicates Z: 56 28.931 1.900 0.609 0.571 0.945 0.600 CB 1.260 56 residues pruned to eliminate duplicates Z: 6 2.009 1.600 0.906 0.282 0.400 0.400 CB 0.941 6 residues pruned to eliminate duplicates Z: 55 27.235 1.918 0.531 0.566 0.889 0.667 CB 1.332 55 residues pruned to eliminate duplicates Z: 53 28.177 1.924 0.597 0.608 0.923 0.596 CB 1.244 53 residues pruned to eliminate duplicates Z: 12 6.218 1.702 0.473 0.381 0.636 0.364 CB 1.334 12 residues pruned to eliminate duplicates Z: 8 3.839 1.810 0.196 0.355 0.857 0.857 CB 0.914 6 residues pruned to eliminate duplicates Z: 8 3.118 1.220 0.707 0.230 0.857 0.143 N 0.904 8 residues pruned to eliminate duplicates Z: 11 8.899 1.808 0.574 0.420 0.800 0.400 CB 1.344 11 residues pruned to eliminate duplicates Z: 16 11.308 1.778 0.486 0.379 0.933 0.400 CB 1.347 15 residues pruned to eliminate duplicates Z: 56 28.141 1.941 0.457 0.570 0.945 0.618 CB 1.327 56 residues pruned to eliminate duplicates Z: 14 7.936 1.705 0.598 0.421 0.692 0.462 CB 1.267 14 residues pruned to eliminate duplicates Z: 13 6.676 1.572 0.529 0.515 0.833 0.667 CB 0.948 13 residues pruned to eliminate duplicates Z: 12 5.402 1.486 0.540 0.416 0.818 0.545 CB 0.950 12 residues pruned to eliminate duplicates Z: 22 8.915 1.669 0.517 0.314 0.810 0.476 CB 1.167 22 residues pruned to eliminate duplicates Z: 9 6.102 1.570 0.605 0.387 0.875 0.375 N 1.103 5 residues pruned to eliminate duplicates Z: 15 19.481 1.950 0.477 0.748 0.929 0.500 CA 1.559 15 residues pruned to eliminate duplicates Z: 30 24.637 1.897 0.527 0.612 1.000 0.724 CB 1.420 30 residues pruned to eliminate duplicates Z: 44 25.865 1.921 0.553 0.550 0.930 0.628 CB 1.354 44 residues pruned to eliminate duplicates Z: 14 21.190 1.869 0.544 0.898 1.000 0.692 CA 1.458 14 residues pruned to eliminate duplicates Z: 42 23.976 1.933 0.483 0.589 0.976 0.659 CB 1.229 42 residues pruned to eliminate duplicates Z: 31 20.290 1.856 0.539 0.534 0.867 0.533 CB 1.447 31 residues pruned to eliminate duplicates Z: 42 27.367 1.967 0.562 0.575 1.000 0.634 CB 1.294 42 residues pruned to eliminate duplicates Z: 29 23.438 1.920 0.538 0.592 0.964 0.571 CB 1.423 29 residues pruned to eliminate duplicates Z: 30 24.702 1.923 0.524 0.627 1.000 0.655 CB 1.390 32 residues pruned to eliminate duplicates Z: 13 25.287 1.957 0.710 0.911 1.000 0.750 CA 1.546 13 residues pruned to eliminate duplicates Z: 42 20.727 1.907 0.466 0.465 0.927 0.561 CB 1.295 42 residues pruned to eliminate duplicates Z: 43 25.881 1.925 0.558 0.554 0.952 0.643 CB 1.326 43 residues pruned to eliminate duplicates Z: 27 25.723 1.903 0.602 0.665 1.000 0.769 CB 1.421 27 residues pruned to eliminate duplicates Z: 46 27.107 1.900 0.680 0.547 0.956 0.622 CB 1.266 46 residues pruned to eliminate duplicates Z: 42 24.084 1.949 0.512 0.531 0.927 0.683 CB 1.335 42 residues pruned to eliminate duplicates Z: 37 23.724 1.974 0.528 0.545 0.944 0.694 CB 1.329 37 residues pruned to eliminate duplicates Z: 43 28.498 1.926 0.609 0.548 0.976 0.619 CB 1.387 43 residues pruned to eliminate duplicates Z: 43 28.526 1.948 0.621 0.574 0.976 0.571 CB 1.330 43 residues pruned to eliminate duplicates Z: 38 24.365 2.009 0.583 0.529 0.919 0.622 CB 1.332 38 residues pruned to eliminate duplicates Z: 42 28.904 1.958 0.632 0.580 0.951 0.659 CB 1.376 42 residues pruned to eliminate duplicates Z: 43 28.553 1.949 0.634 0.573 0.976 0.548 CB 1.320 42 residues pruned to eliminate duplicates Z: 7 2.633 1.393 0.808 0.296 0.833 0.333 CB 0.643 7 residues pruned to eliminate duplicates Z: 46 22.087 1.883 0.495 0.489 0.933 0.489 CB 1.267 46 residues pruned to eliminate duplicates Z: 44 27.462 1.959 0.640 0.551 0.953 0.581 CB 1.301 44 residues pruned to eliminate duplicates Z: 43 25.189 1.915 0.557 0.557 0.929 0.571 CB 1.328 43 residues pruned to eliminate duplicates Z: 47 24.397 1.942 0.665 0.498 0.848 0.587 CB 1.315 47 residues pruned to eliminate duplicates Z: 43 26.686 1.935 0.652 0.574 0.929 0.643 CB 1.292 43 residues pruned to eliminate duplicates Z: 43 24.010 1.933 0.619 0.505 0.881 0.690 CB 1.338 43 residues pruned to eliminate duplicates Z: 55 29.719 1.925 0.682 0.536 0.944 0.611 CB 1.277 55 residues pruned to eliminate duplicates Z: 55 30.126 1.937 0.645 0.525 0.926 0.630 CB 1.355 55 residues pruned to eliminate duplicates Z: 14 14.848 1.977 0.769 0.582 0.923 0.615 CB 1.179 17 residues pruned to eliminate duplicates 139 residues left after pruning, divided into chains as follows: A: 8 B: 18 C: 9 D: 11 E: 93 CC for partial structure against native data = 32.04 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.422, Connect. = 0.757 for dens.mod. cycle 1 = 0.300, Contrast = 0.491, Connect. = 0.777 for dens.mod. cycle 2 = 0.300, Contrast = 0.589, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.602, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.615, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.621, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.627, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.630, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.814 for dens.mod. cycle 9 = 0.300, Contrast = 0.635, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 665 peaks > 0.5 sigma used to seed fragment search Space for about 219 unique residues taking solvent into account 176 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 7.362 1.739 0.562 0.600 0.750 0.625 CB 1.161 B: 13 9.906 1.740 0.511 0.486 0.833 0.500 CB 1.324 C: 8 11.357 1.802 0.686 0.768 0.857 0.429 CB 1.300 D: 12 23.162 2.033 0.554 0.903 1.000 0.636 CA 1.576 E: 8 9.551 1.798 0.671 0.620 0.857 0.714 CB 1.253 8 residues pruned to eliminate duplicates F: 18 14.916 1.890 0.661 0.568 0.882 0.529 CB 1.223 G: 10 6.108 1.604 0.247 0.543 0.889 0.667 CB 1.098 10 residues pruned to eliminate duplicates H: 13 22.923 1.862 0.721 0.891 1.000 0.667 CA 1.485 12 residues pruned to eliminate duplicates I: 12 25.556 1.838 0.864 0.888 1.000 0.727 CB 1.620 12 residues pruned to eliminate duplicates J: 13 20.240 1.808 0.614 0.887 1.000 0.750 CA 1.444 13 residues pruned to eliminate duplicates K: 54 25.358 1.948 0.451 0.520 0.925 0.585 CB 1.306 26 residues pruned to eliminate duplicates L: 17 20.513 1.922 0.647 0.857 0.938 0.688 CB 1.274 M: 7 6.590 1.713 0.311 0.626 1.000 0.667 CB 1.064 N: 28 23.968 1.870 0.611 0.587 0.926 0.556 CA 1.521 27 residues pruned to eliminate duplicates O: 34 18.601 1.907 0.443 0.537 0.909 0.455 CB 1.248 35 residues pruned to eliminate duplicates P: 56 30.746 1.948 0.604 0.621 0.891 0.618 CB 1.328 43 residues pruned to eliminate duplicates Q: 13 21.700 1.852 0.558 0.914 1.000 0.750 CA 1.534 13 residues pruned to eliminate duplicates R: 8 11.738 2.111 0.581 0.578 1.000 0.714 CB 1.233 8 residues pruned to eliminate duplicates S: 11 14.770 1.814 0.793 0.832 0.800 0.700 CB 1.348 11 residues pruned to eliminate duplicates T: 17 17.558 1.983 0.351 0.869 0.938 0.812 CB 1.277 17 residues pruned to eliminate duplicates U: 10 12.323 1.936 0.758 0.851 0.778 0.556 CB 1.148 10 residues pruned to eliminate duplicates V: 13 19.389 1.848 0.629 0.903 0.917 0.667 CB 1.447 13 residues pruned to eliminate duplicates W: 47 27.069 1.914 0.498 0.599 0.978 0.652 CB 1.294 47 residues pruned to eliminate duplicates X: 8 10.312 1.858 0.700 0.713 0.857 0.714 CA 1.187 8 residues pruned to eliminate duplicates Y: 13 22.229 1.870 0.640 0.880 1.000 0.750 CA 1.515 13 residues pruned to eliminate duplicates Z: 7 15.982 1.891 0.852 0.714 1.000 1.000 CB 1.535 9 residues pruned to eliminate duplicates Z: 18 15.451 1.865 0.575 0.596 0.941 0.529 CB 1.237 18 residues pruned to eliminate duplicates Z: 9 11.668 1.913 0.401 0.855 1.000 0.625 CA 1.136 9 residues pruned to eliminate duplicates Z: 17 18.681 1.920 0.551 0.890 0.875 0.562 CB 1.290 17 residues pruned to eliminate duplicates Z: 12 23.304 1.979 0.654 0.920 1.000 0.727 CA 1.512 12 residues pruned to eliminate duplicates Z: 16 18.013 1.984 0.470 0.903 0.933 0.867 CB 1.218 16 residues pruned to eliminate duplicates Z: 7 13.013 1.932 0.396 0.832 1.000 1.000 CA 1.479 7 residues pruned to eliminate duplicates Z: 11 10.043 1.710 0.772 0.506 0.800 0.600 CB 1.303 7 residues pruned to eliminate duplicates Z: 10 11.080 1.656 0.607 0.883 1.000 0.778 CB 1.003 Z: 12 18.026 1.968 0.461 0.860 0.909 0.636 CB 1.528 12 residues pruned to eliminate duplicates Z: 17 24.238 1.959 0.742 0.892 1.000 0.625 CB 1.276 17 residues pruned to eliminate duplicates Z: 28 19.928 1.879 0.319 0.547 0.963 0.667 CB 1.534 28 residues pruned to eliminate duplicates Z: 9 9.337 1.863 0.458 0.784 0.875 0.875 CA 1.082 9 residues pruned to eliminate duplicates Z: 10 11.595 1.674 0.677 0.888 1.000 0.778 CB 0.992 10 residues pruned to eliminate duplicates Z: 10 5.458 1.947 0.226 0.563 0.778 0.667 CB 0.922 10 residues pruned to eliminate duplicates Z: 7 8.930 1.615 0.370 0.733 1.000 0.833 CB 1.336 Z: 9 10.391 1.830 0.545 0.852 1.000 1.000 CB 0.960 9 residues pruned to eliminate duplicates Z: 75 37.360 1.906 0.635 0.615 0.946 0.608 CB 1.321 110 residues pruned to eliminate duplicates Z: 41 26.339 1.924 0.521 0.601 0.975 0.575 CB 1.326 42 residues pruned to eliminate duplicates Z: 6 6.624 1.714 0.435 0.602 1.000 0.800 CB 1.094 Z: 13 22.138 1.816 0.742 0.917 1.000 0.500 CB 1.426 13 residues pruned to eliminate duplicates Z: 51 27.286 1.906 0.611 0.562 0.920 0.500 CB 1.286 51 residues pruned to eliminate duplicates Z: 6 4.104 1.758 -0.088 0.570 1.000 0.400 CB 1.070 Z: 34 20.722 1.900 0.505 0.582 0.909 0.667 CB 1.283 40 residues pruned to eliminate duplicates Z: 31 19.763 1.852 0.388 0.592 0.900 0.700 CB 1.428 31 residues pruned to eliminate duplicates Z: 22 13.709 1.835 0.347 0.549 1.000 0.571 CB 1.154 22 residues pruned to eliminate duplicates Z: 52 30.693 1.906 0.682 0.604 0.902 0.608 CB 1.346 45 residues pruned to eliminate duplicates Z: 13 20.416 1.856 0.548 0.897 1.000 0.667 CB 1.468 13 residues pruned to eliminate duplicates Z: 54 31.204 1.901 0.657 0.610 0.962 0.623 CB 1.274 54 residues pruned to eliminate duplicates Z: 11 10.408 1.558 0.569 0.843 1.000 0.900 CB 1.003 10 residues pruned to eliminate duplicates Z: 8 5.186 1.681 0.293 0.309 0.857 0.429 CB 1.301 Z: 7 12.366 1.972 0.474 0.801 1.000 1.000 CA 1.335 7 residues pruned to eliminate duplicates Z: 6 3.628 1.554 0.228 0.412 0.800 0.600 CB 1.166 Z: 21 18.180 1.977 0.516 0.589 0.950 0.550 CB 1.310 Z: 17 22.063 1.907 0.794 0.903 0.938 0.688 CB 1.226 17 residues pruned to eliminate duplicates Z: 8 7.335 1.907 0.385 0.553 1.000 0.286 CB 0.997 8 residues pruned to eliminate duplicates Z: 44 20.672 1.888 0.376 0.543 0.930 0.605 CB 1.250 44 residues pruned to eliminate duplicates Z: 13 4.593 1.634 0.307 0.246 0.750 0.417 CB 1.111 Z: 6 6.638 1.588 0.393 0.502 1.000 0.600 N 1.340 6 residues pruned to eliminate duplicates Z: 11 6.635 1.626 0.309 0.462 0.800 0.600 CB 1.281 10 residues pruned to eliminate duplicates Z: 29 15.090 1.863 0.451 0.344 0.893 0.464 CB 1.400 29 residues pruned to eliminate duplicates Z: 8 11.234 1.949 0.273 0.898 1.000 0.857 CB 1.225 8 residues pruned to eliminate duplicates Z: 18 19.354 1.961 0.555 0.832 0.941 0.706 CB 1.228 18 residues pruned to eliminate duplicates Z: 15 7.099 1.445 0.379 0.456 0.857 0.500 O 1.162 9 residues pruned to eliminate duplicates Z: 51 27.282 1.901 0.559 0.573 0.940 0.580 CB 1.290 51 residues pruned to eliminate duplicates Z: 10 7.622 1.695 0.710 0.714 0.778 0.556 CA 0.928 10 residues pruned to eliminate duplicates Z: 12 7.184 1.757 0.207 0.478 0.909 0.545 CB 1.148 12 residues pruned to eliminate duplicates Z: 13 14.461 1.884 0.797 0.577 0.833 0.583 CB 1.373 13 residues pruned to eliminate duplicates Z: 13 17.472 1.812 0.417 0.846 1.000 0.750 CA 1.460 13 residues pruned to eliminate duplicates Z: 46 26.638 1.906 0.542 0.574 0.956 0.778 CB 1.316 67 residues pruned to eliminate duplicates Z: 28 20.785 1.871 0.458 0.632 0.926 0.704 CB 1.398 28 residues pruned to eliminate duplicates Z: 6 2.965 1.841 -0.383 0.764 1.000 0.600 CB 0.925 Z: 7 6.326 1.573 0.368 0.578 1.000 0.667 CB 1.113 Z: 41 28.490 1.948 0.612 0.626 0.925 0.700 CB 1.377 41 residues pruned to eliminate duplicates Z: 25 16.715 1.813 0.543 0.547 1.000 0.583 CB 1.165 25 residues pruned to eliminate duplicates Z: 36 26.086 1.952 0.577 0.668 0.971 0.714 CB 1.262 36 residues pruned to eliminate duplicates Z: 50 27.165 1.923 0.547 0.583 0.980 0.714 CB 1.230 50 residues pruned to eliminate duplicates Z: 13 12.970 1.849 0.710 0.637 0.833 0.500 CB 1.251 13 residues pruned to eliminate duplicates Z: 47 26.989 1.928 0.488 0.628 0.978 0.630 CB 1.257 47 residues pruned to eliminate duplicates Z: 6 3.900 1.621 0.025 0.579 0.800 0.600 CB 1.216 6 1.837 1.611 0.100 0.287 0.600 0.400 CB 0.982 ? Z: 9 4.062 1.613 0.084 0.402 0.750 0.625 O 1.213 Z: 8 7.051 1.974 0.382 0.790 0.571 0.429 CB 1.326 8 residues pruned to eliminate duplicates Z: 15 7.925 1.665 0.282 0.394 0.857 0.571 N 1.294 8 residues pruned to eliminate duplicates Z: 9 2.639 1.469 0.045 0.365 0.875 0.625 CB 0.803 8 residues pruned to eliminate duplicates Z: 9 10.582 1.865 0.563 0.828 1.000 0.875 CA 0.967 9 residues pruned to eliminate duplicates Z: 9 9.783 1.720 0.598 0.816 1.000 0.750 CB 0.956 10 residues pruned to eliminate duplicates Z: 7 5.849 1.778 0.278 0.550 0.833 0.667 CB 1.200 7 residues pruned to eliminate duplicates Z: 11 9.449 1.743 0.680 0.488 0.800 0.500 CB 1.291 11 residues pruned to eliminate duplicates Z: 38 15.758 1.772 0.441 0.478 0.892 0.622 CB 1.163 38 residues pruned to eliminate duplicates Z: 54 25.439 1.847 0.528 0.590 0.906 0.623 CB 1.254 54 residues pruned to eliminate duplicates Z: 14 7.076 1.563 0.416 0.524 0.846 0.615 CB 1.024 14 residues pruned to eliminate duplicates Z: 8 5.526 1.550 0.695 0.297 0.857 0.714 CA 1.163 5 residues pruned to eliminate duplicates Z: 6 2.782 1.648 0.040 0.622 0.800 0.600 CB 0.809 Z: 18 20.414 1.907 0.460 0.859 1.000 0.882 CB 1.309 18 residues pruned to eliminate duplicates Z: 8 7.033 1.795 0.484 0.676 0.857 0.714 CB 0.990 6 residues pruned to eliminate duplicates Z: 34 25.293 1.927 0.694 0.699 0.970 0.545 CB 1.160 34 residues pruned to eliminate duplicates Z: 40 26.063 1.958 0.530 0.588 0.974 0.615 CB 1.315 46 residues pruned to eliminate duplicates Z: 59 26.580 1.886 0.548 0.577 0.931 0.466 CB 1.192 59 residues pruned to eliminate duplicates Z: 10 8.461 1.526 0.377 0.668 1.000 0.778 CB 1.149 6 residues pruned to eliminate duplicates Z: 44 24.128 1.875 0.550 0.542 0.930 0.535 CB 1.306 44 residues pruned to eliminate duplicates Z: 8 4.469 1.580 0.699 0.275 0.857 0.571 CB 0.947 Z: 8 2.904 1.555 -0.027 0.224 0.714 0.429 CB 1.401 7 residues pruned to eliminate duplicates Z: 10 8.437 1.543 0.606 0.834 1.000 0.667 CB 0.851 10 residues pruned to eliminate duplicates Z: 23 22.330 1.778 0.598 0.679 0.955 0.727 CB 1.490 24 residues pruned to eliminate duplicates Z: 13 9.125 1.525 0.533 0.624 0.917 0.750 CB 1.093 13 residues pruned to eliminate duplicates Z: 46 27.876 1.938 0.529 0.641 0.978 0.600 CB 1.257 46 residues pruned to eliminate duplicates Z: 8 9.510 1.725 0.643 0.580 0.857 0.714 N 1.371 15 residues pruned to eliminate duplicates Z: 27 22.498 1.878 0.462 0.668 1.000 0.885 CB 1.376 27 residues pruned to eliminate duplicates Z: 12 6.495 1.542 0.191 0.481 1.000 0.636 CB 1.087 12 residues pruned to eliminate duplicates Z: 9 13.687 1.848 0.562 0.843 1.000 0.625 CA 1.248 9 residues pruned to eliminate duplicates Z: 41 25.913 1.938 0.527 0.567 0.975 0.550 CB 1.331 41 residues pruned to eliminate duplicates Z: 13 8.776 1.816 0.520 0.471 0.750 0.500 CB 1.260 13 residues pruned to eliminate duplicates Z: 10 21.190 1.999 0.655 0.800 1.000 0.333 CA 1.643 10 residues pruned to eliminate duplicates Z: 49 25.793 1.915 0.487 0.616 0.938 0.625 CB 1.250 49 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 8.508 1.644 0.211 0.911 1.000 0.900 CB 0.958 11 residues pruned to eliminate duplicates Z: 11 10.017 1.912 0.240 0.634 1.000 0.700 CB 1.177 14 residues pruned to eliminate duplicates Z: 10 10.162 1.920 0.321 0.706 0.889 0.667 CB 1.245 10 residues pruned to eliminate duplicates Z: 10 11.499 1.916 0.414 0.752 1.000 1.000 CB 1.130 11 residues pruned to eliminate duplicates Z: 12 7.865 1.649 0.545 0.627 0.909 0.727 CB 0.908 12 residues pruned to eliminate duplicates Z: 8 11.031 1.951 0.368 0.867 1.000 1.000 CB 1.143 8 residues pruned to eliminate duplicates Z: 11 9.555 1.813 0.383 0.516 0.900 0.500 CB 1.318 11 residues pruned to eliminate duplicates Z: 13 6.087 1.770 -0.019 0.383 0.917 0.417 CB 1.251 13 residues pruned to eliminate duplicates Z: 8 5.915 1.885 -0.006 0.469 0.857 0.429 CB 1.436 8 residues pruned to eliminate duplicates Z: 8 8.605 1.777 0.470 0.561 0.857 0.429 CB 1.370 8 residues pruned to eliminate duplicates Z: 10 3.654 1.551 0.498 0.315 0.556 0.333 N 1.158 10 residues pruned to eliminate duplicates Z: 10 8.841 1.787 0.990 0.535 0.778 0.556 CB 1.029 10 residues pruned to eliminate duplicates Z: 15 6.620 1.670 0.528 0.346 0.857 0.357 CB 0.956 15 residues pruned to eliminate duplicates Z: 22 11.721 1.708 0.479 0.439 0.905 0.571 CB 1.191 21 residues pruned to eliminate duplicates Z: 6 4.172 1.597 0.774 0.249 0.800 0.400 CB 1.099 6 residues pruned to eliminate duplicates Z: 6 7.560 1.780 0.633 0.637 0.800 0.800 N 1.279 6 residues pruned to eliminate duplicates Z: 14 6.009 1.549 0.272 0.315 0.846 0.385 N 1.227 14 residues pruned to eliminate duplicates Z: 13 7.466 1.683 0.393 0.348 0.750 0.583 N 1.446 13 residues pruned to eliminate duplicates Z: 16 6.369 1.623 0.206 0.314 0.800 0.400 CB 1.290 11 residues pruned to eliminate duplicates Z: 15 17.940 1.919 0.375 0.780 1.000 0.786 CA 1.419 15 residues pruned to eliminate duplicates Z: 31 24.005 1.918 0.518 0.589 1.000 0.733 CB 1.382 31 residues pruned to eliminate duplicates Z: 74 33.660 1.911 0.439 0.574 0.973 0.685 CB 1.371 74 residues pruned to eliminate duplicates Z: 30 18.856 1.901 0.369 0.592 1.000 0.655 CB 1.232 30 residues pruned to eliminate duplicates Z: 50 25.538 1.900 0.530 0.580 0.959 0.612 CB 1.212 50 residues pruned to eliminate duplicates Z: 37 21.970 1.868 0.394 0.585 0.944 0.528 CB 1.372 37 residues pruned to eliminate duplicates Z: 20 19.001 1.853 0.790 0.605 0.947 0.474 CB 1.256 20 residues pruned to eliminate duplicates Z: 42 25.636 1.941 0.468 0.633 0.951 0.707 CB 1.304 42 residues pruned to eliminate duplicates Z: 38 25.304 1.932 0.699 0.650 0.919 0.568 CB 1.199 38 residues pruned to eliminate duplicates Z: 47 25.779 1.877 0.604 0.564 0.935 0.652 CB 1.269 47 residues pruned to eliminate duplicates Z: 44 26.702 1.982 0.506 0.623 0.907 0.628 CB 1.340 44 residues pruned to eliminate duplicates Z: 19 14.983 1.904 0.513 0.668 0.944 0.611 CB 1.112 19 residues pruned to eliminate duplicates Z: 17 15.209 1.933 0.495 0.637 0.938 0.688 CB 1.234 17 residues pruned to eliminate duplicates Z: 61 27.850 1.889 0.489 0.568 0.933 0.600 CB 1.283 61 residues pruned to eliminate duplicates Z: 44 23.906 1.898 0.595 0.551 0.930 0.512 CB 1.232 44 residues pruned to eliminate duplicates Z: 45 28.731 1.958 0.541 0.648 0.955 0.614 CB 1.310 45 residues pruned to eliminate duplicates Z: 29 21.723 1.949 0.547 0.670 0.964 0.571 CB 1.207 29 residues pruned to eliminate duplicates Z: 47 24.548 1.913 0.500 0.565 0.957 0.478 CB 1.239 47 residues pruned to eliminate duplicates Z: 35 26.311 1.960 0.728 0.639 0.971 0.529 CB 1.206 35 residues pruned to eliminate duplicates Z: 74 35.666 1.923 0.592 0.599 0.904 0.575 CB 1.373 74 residues pruned to eliminate duplicates Z: 75 32.793 1.885 0.511 0.589 0.919 0.608 CB 1.338 75 residues pruned to eliminate duplicates Z: 50 28.231 1.920 0.610 0.608 0.939 0.633 CB 1.253 50 residues pruned to eliminate duplicates Z: 27 21.123 1.901 0.716 0.675 0.885 0.308 CB 1.221 27 residues pruned to eliminate duplicates Z: 47 27.895 1.933 0.547 0.618 0.957 0.609 CB 1.286 47 residues pruned to eliminate duplicates Z: 56 26.163 1.872 0.513 0.568 0.927 0.509 CB 1.258 56 residues pruned to eliminate duplicates Z: 46 27.531 1.933 0.504 0.607 0.956 0.600 CB 1.334 46 residues pruned to eliminate duplicates Z: 55 26.320 1.896 0.446 0.607 0.944 0.537 CB 1.250 55 residues pruned to eliminate duplicates Z: 57 28.175 1.897 0.667 0.562 0.893 0.554 CB 1.256 57 residues pruned to eliminate duplicates Z: 46 27.979 1.933 0.596 0.575 0.933 0.578 CB 1.347 46 residues pruned to eliminate duplicates Z: 47 23.946 1.936 0.441 0.570 0.935 0.522 CB 1.265 47 residues pruned to eliminate duplicates Z: 53 26.842 1.907 0.556 0.582 0.904 0.615 CB 1.283 53 residues pruned to eliminate duplicates Z: 75 35.274 1.928 0.525 0.596 0.919 0.527 CB 1.385 75 residues pruned to eliminate duplicates Z: 43 27.075 1.979 0.539 0.606 0.952 0.595 CB 1.303 43 residues pruned to eliminate duplicates Z: 51 26.697 1.918 0.527 0.585 0.960 0.460 CB 1.237 51 residues pruned to eliminate duplicates Z: 45 28.037 1.950 0.630 0.624 0.955 0.659 CB 1.240 45 residues pruned to eliminate duplicates Z: 53 30.059 1.908 0.580 0.613 0.962 0.596 CB 1.293 53 residues pruned to eliminate duplicates Z: 45 30.163 1.935 0.700 0.562 1.000 0.545 CB 1.302 45 residues pruned to eliminate duplicates Z: 49 27.222 1.939 0.621 0.562 0.917 0.542 CB 1.284 49 residues pruned to eliminate duplicates Z: 59 30.785 1.913 0.693 0.610 0.914 0.638 CB 1.231 59 residues pruned to eliminate duplicates Z: 72 35.459 1.957 0.548 0.592 0.915 0.648 CB 1.390 72 residues pruned to eliminate duplicates Z: 56 34.285 1.935 0.565 0.649 0.982 0.691 CB 1.353 56 residues pruned to eliminate duplicates Z: 45 26.915 1.968 0.413 0.632 0.977 0.727 CB 1.319 45 residues pruned to eliminate duplicates Z: 46 28.356 1.947 0.565 0.606 0.978 0.578 CB 1.282 46 residues pruned to eliminate duplicates Z: 55 28.543 1.951 0.592 0.579 0.907 0.519 CB 1.277 55 residues pruned to eliminate duplicates Z: 46 27.888 1.931 0.617 0.610 0.933 0.600 CB 1.285 46 residues pruned to eliminate duplicates Z: 43 25.419 1.977 0.620 0.581 0.905 0.571 CB 1.252 43 residues pruned to eliminate duplicates Z: 59 35.989 1.955 0.726 0.610 0.983 0.517 CB 1.283 59 residues pruned to eliminate duplicates Z: 25 17.044 1.920 0.459 0.543 0.958 0.667 CB 1.242 25 residues pruned to eliminate duplicates Z: 18 7.667 1.763 0.387 0.301 0.824 0.294 CB 1.152 8 residues pruned to eliminate duplicates Z: 9 10.209 1.789 0.504 0.696 0.750 0.500 CA 1.496 9 residues pruned to eliminate duplicates Z: 28 19.809 1.990 0.598 0.529 0.926 0.556 CB 1.259 28 residues pruned to eliminate duplicates Z: 30 23.655 1.898 0.513 0.585 0.931 0.655 CB 1.515 30 residues pruned to eliminate duplicates Z: 12 23.015 2.021 0.562 0.903 1.000 0.636 CA 1.567 12 residues pruned to eliminate duplicates Z: 37 23.710 1.978 0.610 0.571 0.917 0.583 CB 1.264 37 residues pruned to eliminate duplicates Z: 42 26.691 1.938 0.578 0.615 0.951 0.707 CB 1.285 42 residues pruned to eliminate duplicates Z: 29 20.959 1.875 0.479 0.615 0.929 0.536 CB 1.380 29 residues pruned to eliminate duplicates Z: 26 23.915 1.931 0.612 0.580 0.960 0.640 CB 1.482 26 residues pruned to eliminate duplicates Z: 52 28.342 1.955 0.540 0.582 0.941 0.667 CB 1.295 52 residues pruned to eliminate duplicates Z: 28 24.734 1.955 0.575 0.597 1.000 0.630 CB 1.409 28 residues pruned to eliminate duplicates Z: 32 24.601 1.911 0.511 0.626 0.968 0.677 CB 1.404 32 residues pruned to eliminate duplicates Z: 31 23.224 1.901 0.503 0.600 1.000 0.667 CB 1.349 31 residues pruned to eliminate duplicates Z: 41 26.600 1.944 0.502 0.603 0.975 0.625 CB 1.340 41 residues pruned to eliminate duplicates Z: 29 26.773 1.927 0.651 0.639 1.000 0.643 CB 1.396 29 residues pruned to eliminate duplicates Z: 31 25.111 1.903 0.548 0.618 1.000 0.633 CB 1.392 31 residues pruned to eliminate duplicates Z: 44 28.741 1.901 0.634 0.574 0.953 0.605 CB 1.378 44 residues pruned to eliminate duplicates Z: 54 24.104 1.876 0.430 0.521 0.943 0.547 CB 1.281 14 residues pruned to eliminate duplicates Z: 6 8.078 1.551 0.694 0.565 1.000 0.400 O 1.291 6 residues pruned to eliminate duplicates Z: 54 25.110 1.859 0.567 0.556 0.906 0.566 CB 1.238 52 residues pruned to eliminate duplicates Z: 6 4.226 1.533 0.945 0.174 0.800 0.600 CA 1.174 6 residues pruned to eliminate duplicates Z: 6 4.229 1.342 0.648 0.298 1.000 0.600 CA 1.071 Z: 6 3.812 1.376 0.355 0.421 1.000 0.800 CA 0.993 5 residues pruned to eliminate duplicates 128 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 7 D: 90 E: 16 CC for partial structure against native data = 27.10 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.421, Connect. = 0.751 for dens.mod. cycle 1 = 0.300, Contrast = 0.492, Connect. = 0.772 for dens.mod. cycle 2 = 0.300, Contrast = 0.580, Connect. = 0.799 for dens.mod. cycle 3 = 0.300, Contrast = 0.595, Connect. = 0.802 for dens.mod. cycle 4 = 0.300, Contrast = 0.608, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.614, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.620, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.624, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.625, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.628, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 696 peaks > 0.5 sigma used to seed fragment search Space for about 219 unique residues taking solvent into account 179 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 21.007 1.912 0.780 0.791 0.917 0.667 CA 1.506 B: 12 9.622 1.766 0.322 0.683 0.909 0.727 CB 1.156 C: 14 19.244 1.851 0.569 0.886 0.923 0.538 CA 1.436 14 residues pruned to eliminate duplicates D: 9 12.161 1.748 0.653 0.753 0.875 0.625 CA 1.358 E: 13 22.395 1.912 0.581 0.871 1.000 0.667 CA 1.561 13 residues pruned to eliminate duplicates F: 17 26.368 1.941 0.771 0.928 1.000 0.875 CB 1.342 G: 13 19.677 1.986 0.482 0.885 0.917 0.583 CB 1.520 13 residues pruned to eliminate duplicates H: 17 26.368 2.010 0.799 0.916 1.000 0.625 CB 1.288 17 residues pruned to eliminate duplicates I: 15 12.319 1.824 0.388 0.624 0.929 0.643 CB 1.247 12 residues pruned to eliminate duplicates J: 43 30.431 1.992 0.625 0.621 0.952 0.548 CB 1.359 31 residues pruned to eliminate duplicates K: 34 20.986 1.934 0.515 0.586 0.909 0.697 CB 1.262 18 residues pruned to eliminate duplicates L: 11 10.899 1.798 0.477 0.712 0.900 0.700 CB 1.189 10 residues pruned to eliminate duplicates M: 34 17.276 1.826 0.441 0.530 0.879 0.545 CB 1.263 21 residues pruned to eliminate duplicates N: 17 19.734 1.931 0.550 0.905 1.000 0.812 CB 1.173 17 residues pruned to eliminate duplicates O: 7 12.417 1.989 0.314 0.883 1.000 0.667 CB 1.402 7 residues pruned to eliminate duplicates P: 12 22.240 2.067 0.497 0.884 1.000 0.727 CA 1.566 12 residues pruned to eliminate duplicates Q: 18 11.950 1.820 0.537 0.488 0.941 0.471 CB 1.114 14 residues pruned to eliminate duplicates R: 18 23.825 1.940 0.694 0.842 0.941 0.588 CB 1.392 18 residues pruned to eliminate duplicates S: 8 4.627 1.731 0.339 0.331 0.857 0.714 CB 1.059 T: 27 21.644 1.920 0.416 0.633 1.000 0.846 CB 1.378 18 residues pruned to eliminate duplicates U: 18 25.147 1.968 0.827 0.669 1.000 0.706 CB 1.451 18 residues pruned to eliminate duplicates V: 9 8.485 1.789 0.442 0.644 0.875 0.750 CB 1.161 W: 53 26.451 1.898 0.596 0.574 0.904 0.615 CB 1.248 39 residues pruned to eliminate duplicates X: 17 18.773 1.990 0.397 0.863 0.938 0.750 CB 1.321 17 residues pruned to eliminate duplicates Y: 9 5.189 1.435 0.545 0.524 0.750 0.500 N 1.078 Z: 42 22.339 1.928 0.420 0.602 0.927 0.659 CB 1.247 41 residues pruned to eliminate duplicates Z: 11 19.833 2.015 0.565 0.880 0.900 0.700 CA 1.602 11 residues pruned to eliminate duplicates Z: 11 12.755 1.976 0.521 0.574 0.900 0.500 CB 1.387 12 residues pruned to eliminate duplicates Z: 35 19.431 1.815 0.656 0.573 0.882 0.618 CB 1.172 44 residues pruned to eliminate duplicates Z: 27 18.406 1.876 0.501 0.587 0.846 0.538 CB 1.393 32 residues pruned to eliminate duplicates Z: 6 6.202 1.685 0.516 0.495 0.800 0.600 CA 1.364 6 residues pruned to eliminate duplicates Z: 7 3.253 1.805 -0.023 0.366 0.833 0.833 CB 1.043 7 residues pruned to eliminate duplicates Z: 46 23.937 1.931 0.368 0.586 0.933 0.644 CB 1.332 46 residues pruned to eliminate duplicates Z: 6 4.530 1.770 0.251 0.291 1.000 0.800 CA 1.156 6 residues pruned to eliminate duplicates Z: 29 22.005 1.886 0.514 0.543 0.964 0.750 CB 1.448 29 residues pruned to eliminate duplicates Z: 47 21.497 1.893 0.420 0.529 0.913 0.630 CB 1.256 47 residues pruned to eliminate duplicates Z: 16 13.640 1.767 0.592 0.544 1.000 0.667 CB 1.199 14 residues pruned to eliminate duplicates Z: 23 10.610 1.935 0.256 0.547 0.955 0.727 CB 0.931 23 residues pruned to eliminate duplicates Z: 13 25.172 1.883 0.817 0.912 1.000 0.417 CA 1.504 13 residues pruned to eliminate duplicates Z: 13 16.324 1.776 0.708 0.794 0.917 0.583 CB 1.309 13 residues pruned to eliminate duplicates Z: 6 2.816 1.699 0.070 0.380 0.600 0.400 N 1.312 6 residues pruned to eliminate duplicates Z: 23 14.138 1.814 0.384 0.477 0.909 0.727 CB 1.352 23 residues pruned to eliminate duplicates Z: 7 9.868 2.034 0.288 0.795 0.833 0.500 CB 1.425 7 residues pruned to eliminate duplicates Z: 9 10.295 1.822 0.566 0.872 1.000 0.750 CB 0.930 Z: 15 22.132 1.968 0.632 0.924 1.000 0.857 CB 1.294 15 residues pruned to eliminate duplicates Z: 9 11.130 1.864 0.488 0.900 1.000 0.875 CB 1.013 9 residues pruned to eliminate duplicates Z: 43 25.137 1.923 0.573 0.554 0.952 0.619 CB 1.278 44 residues pruned to eliminate duplicates Z: 22 11.583 1.849 0.331 0.463 0.762 0.667 CA 1.400 22 residues pruned to eliminate duplicates Z: 29 16.403 1.771 0.263 0.581 0.964 0.643 CB 1.330 26 residues pruned to eliminate duplicates Z: 27 21.930 1.897 0.449 0.614 1.000 0.731 CB 1.404 27 residues pruned to eliminate duplicates Z: 18 6.301 1.556 0.298 0.398 0.765 0.412 CB 1.102 18 residues pruned to eliminate duplicates Z: 9 10.343 1.800 0.521 0.845 1.000 0.625 CA 0.993 9 residues pruned to eliminate duplicates Z: 6 3.136 1.380 0.909 0.629 0.800 0.600 N 0.589 Z: 17 24.623 1.970 0.827 0.924 1.000 0.688 CB 1.202 17 residues pruned to eliminate duplicates Z: 14 9.866 1.800 0.280 0.370 0.923 0.692 CB 1.479 14 residues pruned to eliminate duplicates Z: 61 27.586 1.889 0.463 0.476 0.950 0.550 CB 1.390 89 residues pruned to eliminate duplicates Z: 11 7.275 1.685 0.046 0.857 1.000 0.900 CB 0.962 10 residues pruned to eliminate duplicates Z: 14 17.730 1.789 0.468 0.879 1.000 0.923 CA 1.358 14 residues pruned to eliminate duplicates Z: 7 5.852 1.706 0.368 0.593 0.833 0.667 CB 1.123 Z: 42 23.128 1.941 0.462 0.583 0.927 0.610 CB 1.268 42 residues pruned to eliminate duplicates Z: 8 9.934 1.862 0.395 0.768 1.000 0.857 CA 1.140 8 residues pruned to eliminate duplicates Z: 6 5.032 1.403 0.625 0.471 1.000 0.400 CB 1.017 Z: 8 10.471 1.942 0.171 0.878 1.000 1.000 CB 1.263 8 residues pruned to eliminate duplicates Z: 10 5.018 1.625 -0.049 0.834 1.000 0.889 CB 0.811 10 residues pruned to eliminate duplicates Z: 8 7.243 1.512 0.632 0.503 1.000 0.429 CB 1.107 Z: 15 7.807 1.607 0.551 0.328 0.857 0.500 CB 1.180 15 residues pruned to eliminate duplicates Z: 9 11.913 1.804 0.696 0.814 1.000 0.625 CA 1.048 9 residues pruned to eliminate duplicates Z: 9 9.837 1.844 0.336 0.913 1.000 1.000 CB 1.000 10 residues pruned to eliminate duplicates Z: 17 26.646 1.998 0.827 0.914 1.000 0.500 CB 1.291 Z: 16 19.778 1.998 0.456 0.925 1.000 0.933 CB 1.232 16 residues pruned to eliminate duplicates Z: 6 3.308 1.540 0.070 0.424 0.800 0.400 CB 1.214 Z: 13 21.142 1.877 0.814 0.842 1.000 0.667 CA 1.336 13 residues pruned to eliminate duplicates Z: 6 6.316 1.723 0.789 0.440 0.800 0.600 CB 1.219 Z: 9 9.397 1.806 0.693 0.526 1.000 0.750 CB 1.059 9 residues pruned to eliminate duplicates Z: 41 24.636 1.914 0.480 0.569 0.975 0.700 CB 1.319 45 residues pruned to eliminate duplicates Z: 16 20.135 1.912 0.525 0.884 0.933 0.933 CB 1.380 16 residues pruned to eliminate duplicates Z: 17 24.549 2.001 0.692 0.908 1.000 0.500 CB 1.287 17 residues pruned to eliminate duplicates Z: 38 26.740 1.982 0.433 0.668 0.946 0.703 CB 1.401 38 residues pruned to eliminate duplicates Z: 18 9.731 1.728 0.289 0.528 0.882 0.529 CB 1.168 18 residues pruned to eliminate duplicates Z: 12 19.968 2.044 0.361 0.892 1.000 1.000 CA 1.555 12 residues pruned to eliminate duplicates Z: 30 21.995 1.964 0.583 0.623 0.931 0.517 CB 1.257 47 residues pruned to eliminate duplicates Z: 16 23.237 1.947 0.703 0.938 0.933 0.933 CB 1.348 Z: 42 24.463 1.929 0.515 0.538 0.951 0.634 CB 1.324 42 residues pruned to eliminate duplicates Z: 26 17.624 1.788 0.621 0.615 1.000 0.840 CB 1.090 21 residues pruned to eliminate duplicates 6 1.899 1.389 0.651 0.502 0.800 0.200 CB 0.462 ? Z: 20 16.008 1.878 0.447 0.561 0.895 0.789 CB 1.424 20 residues pruned to eliminate duplicates Z: 18 9.930 1.756 0.484 0.354 0.882 0.471 CB 1.227 18 residues pruned to eliminate duplicates Z: 13 7.001 1.713 0.242 0.536 0.833 0.500 CB 1.100 13 residues pruned to eliminate duplicates Z: 19 11.143 1.738 0.519 0.579 0.944 0.778 CB 0.976 19 residues pruned to eliminate duplicates Z: 6 2.599 1.306 0.694 0.487 0.800 0.800 N 0.665 6 residues pruned to eliminate duplicates Z: 43 26.403 1.944 0.536 0.650 0.952 0.667 CB 1.245 59 residues pruned to eliminate duplicates Z: 32 14.107 1.744 0.411 0.445 0.935 0.484 CB 1.164 Z: 6 5.062 1.820 0.000 0.617 0.800 0.800 CB 1.392 6 residues pruned to eliminate duplicates Z: 11 7.301 1.692 0.585 0.327 0.800 0.400 CB 1.301 Z: 8 3.081 1.486 0.076 0.267 1.000 0.429 N 0.950 Z: 16 11.443 1.795 0.487 0.524 0.867 0.533 CB 1.247 16 residues pruned to eliminate duplicates Z: 39 25.643 1.931 0.566 0.595 0.921 0.632 CB 1.364 39 residues pruned to eliminate duplicates Z: 8 2.676 1.478 0.466 0.220 0.714 0.286 CB 0.908 Z: 8 3.781 1.458 0.185 0.400 0.857 0.429 CB 1.072 Z: 25 16.510 1.817 0.545 0.524 0.875 0.500 CB 1.339 25 residues pruned to eliminate duplicates Z: 9 6.944 1.633 0.570 0.414 0.875 0.250 CB 1.197 9 residues pruned to eliminate duplicates Z: 11 8.866 1.652 0.407 0.822 1.000 0.600 CB 0.912 11 residues pruned to eliminate duplicates Z: 18 21.264 1.935 0.725 0.902 1.000 0.824 CB 1.102 50 residues pruned to eliminate duplicates Z: 48 28.442 1.898 0.663 0.628 0.936 0.574 CB 1.244 48 residues pruned to eliminate duplicates Z: 20 13.541 1.900 0.207 0.606 0.895 0.789 CB 1.370 20 residues pruned to eliminate duplicates Z: 9 10.981 1.805 0.485 0.866 0.875 0.625 CA 1.212 9 residues pruned to eliminate duplicates Z: 12 6.804 1.638 0.334 0.517 0.909 0.545 CB 1.015 8 residues pruned to eliminate duplicates Z: 10 4.260 1.535 0.187 0.428 0.667 0.444 CB 1.260 Z: 21 12.700 1.777 0.636 0.549 0.900 0.700 CB 1.035 Z: 7 2.854 1.613 0.334 0.426 0.833 0.500 CB 0.701 7 residues pruned to eliminate duplicates Z: 12 7.786 1.754 0.175 0.561 0.818 0.636 CB 1.312 12 residues pruned to eliminate duplicates Z: 72 23.989 1.866 0.407 0.483 0.915 0.535 CB 1.205 74 residues pruned to eliminate duplicates Z: 26 20.573 1.941 0.345 0.616 0.960 0.680 CB 1.472 26 residues pruned to eliminate duplicates Z: 26 22.949 1.943 0.473 0.617 0.960 0.800 CB 1.495 27 residues pruned to eliminate duplicates Z: 10 5.218 1.732 0.199 0.365 0.778 0.556 CB 1.245 10 residues pruned to eliminate duplicates Z: 10 13.080 1.848 0.492 0.707 1.000 0.667 CB 1.310 10 residues pruned to eliminate duplicates Z: 9 3.245 1.512 0.082 0.462 0.875 0.625 CA 0.833 Z: 43 28.255 1.938 0.603 0.581 1.000 0.643 CB 1.298 43 residues pruned to eliminate duplicates Z: 12 6.524 1.617 0.469 0.609 0.818 0.636 CB 0.912 6 1.779 1.461 0.346 0.436 0.600 0.200 O 0.721 ? Z: 27 19.003 1.873 0.384 0.568 0.923 0.692 CB 1.458 27 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 30 13.974 1.700 0.775 0.465 0.759 0.552 CB 1.175 30 residues pruned to eliminate duplicates Z: 13 11.536 1.734 0.599 0.647 0.833 0.750 CB 1.257 13 residues pruned to eliminate duplicates Z: 16 12.096 1.779 0.542 0.505 0.867 0.667 CB 1.308 16 residues pruned to eliminate duplicates Z: 11 12.293 1.855 0.406 0.705 1.000 0.800 CB 1.236 11 residues pruned to eliminate duplicates Z: 12 8.888 1.853 0.289 0.638 1.000 0.818 CB 0.986 12 residues pruned to eliminate duplicates Z: 15 10.660 1.835 0.506 0.501 0.857 0.643 CB 1.201 16 residues pruned to eliminate duplicates Z: 9 10.615 1.809 0.316 0.915 0.875 0.875 CB 1.274 9 residues pruned to eliminate duplicates Z: 10 9.916 1.690 0.486 0.856 1.000 0.778 CB 0.971 10 residues pruned to eliminate duplicates Z: 19 10.345 1.760 0.437 0.509 0.889 0.611 CB 1.075 19 residues pruned to eliminate duplicates Z: 15 8.229 1.783 0.414 0.565 0.857 0.571 CB 0.956 15 residues pruned to eliminate duplicates Z: 19 8.781 1.731 0.304 0.469 0.944 0.500 CB 1.002 19 residues pruned to eliminate duplicates Z: 25 19.982 1.930 0.526 0.579 0.875 0.583 CB 1.467 25 residues pruned to eliminate duplicates Z: 26 22.071 1.910 0.597 0.602 0.920 0.760 CB 1.428 26 residues pruned to eliminate duplicates Z: 7 4.140 1.392 1.025 0.556 0.833 0.333 CB 0.682 Z: 18 18.458 1.981 0.436 0.809 1.000 0.824 CB 1.202 Z: 18 21.674 2.018 0.615 0.781 1.000 0.647 CB 1.260 36 residues pruned to eliminate duplicates Z: 43 27.526 1.959 0.547 0.621 0.976 0.643 CB 1.281 43 residues pruned to eliminate duplicates Z: 40 25.460 1.923 0.706 0.563 0.872 0.538 CB 1.342 40 residues pruned to eliminate duplicates Z: 20 15.628 1.942 0.611 0.563 0.842 0.526 CB 1.281 Z: 18 21.612 1.927 0.621 0.908 1.000 0.765 CB 1.192 38 residues pruned to eliminate duplicates Z: 45 25.781 1.983 0.594 0.566 0.886 0.591 CB 1.302 45 residues pruned to eliminate duplicates Z: 46 27.546 1.910 0.602 0.580 0.933 0.578 CB 1.332 46 residues pruned to eliminate duplicates Z: 44 23.047 1.894 0.439 0.600 0.930 0.674 CB 1.260 44 residues pruned to eliminate duplicates Z: 17 17.536 2.023 0.589 0.719 0.938 0.562 CB 1.193 Z: 16 26.704 2.044 0.895 0.926 1.000 0.533 CB 1.248 33 residues pruned to eliminate duplicates Z: 36 29.156 2.010 0.626 0.615 0.943 0.657 CB 1.434 36 residues pruned to eliminate duplicates Z: 33 24.719 1.945 0.633 0.659 0.938 0.562 CB 1.266 33 residues pruned to eliminate duplicates Z: 43 23.057 1.925 0.526 0.545 0.905 0.548 CB 1.281 43 residues pruned to eliminate duplicates Z: 40 26.285 1.926 0.460 0.646 1.000 0.564 CB 1.306 40 residues pruned to eliminate duplicates Z: 48 28.853 1.930 0.532 0.616 0.979 0.660 CB 1.303 48 residues pruned to eliminate duplicates Z: 56 26.473 1.923 0.507 0.556 0.891 0.600 CB 1.309 56 residues pruned to eliminate duplicates Z: 43 26.328 1.960 0.509 0.617 0.952 0.643 CB 1.291 43 residues pruned to eliminate duplicates Z: 44 23.208 1.935 0.585 0.578 0.907 0.558 CB 1.180 44 residues pruned to eliminate duplicates Z: 54 29.054 1.969 0.494 0.624 0.925 0.642 CB 1.306 54 residues pruned to eliminate duplicates Z: 43 27.258 1.951 0.648 0.614 0.881 0.667 CB 1.334 43 residues pruned to eliminate duplicates Z: 49 26.514 1.922 0.502 0.592 0.938 0.688 CB 1.295 49 residues pruned to eliminate duplicates Z: 36 26.180 1.986 0.533 0.635 0.914 0.600 CB 1.400 36 residues pruned to eliminate duplicates Z: 63 33.821 1.966 0.533 0.604 0.952 0.613 CB 1.357 74 residues pruned to eliminate duplicates Z: 9 12.656 2.013 0.492 0.658 1.000 0.625 CB 1.286 9 residues pruned to eliminate duplicates Z: 44 26.880 1.989 0.590 0.576 0.907 0.628 CB 1.327 44 residues pruned to eliminate duplicates Z: 46 30.790 1.955 0.577 0.650 0.978 0.600 CB 1.324 46 residues pruned to eliminate duplicates Z: 44 27.989 1.975 0.556 0.589 0.953 0.674 CB 1.337 44 residues pruned to eliminate duplicates Z: 53 31.358 1.920 0.634 0.603 0.962 0.635 CB 1.307 53 residues pruned to eliminate duplicates Z: 43 26.652 1.990 0.522 0.616 0.952 0.619 CB 1.277 43 residues pruned to eliminate duplicates Z: 49 24.572 1.933 0.438 0.584 0.896 0.562 CB 1.314 49 residues pruned to eliminate duplicates Z: 47 28.748 1.944 0.532 0.630 1.000 0.674 CB 1.260 47 residues pruned to eliminate duplicates Z: 24 16.687 1.939 0.350 0.526 0.957 0.609 CB 1.354 24 residues pruned to eliminate duplicates Z: 42 24.849 1.936 0.531 0.566 0.927 0.561 CB 1.326 42 residues pruned to eliminate duplicates Z: 45 25.034 1.952 0.492 0.555 0.932 0.568 CB 1.318 45 residues pruned to eliminate duplicates Z: 9 8.350 1.883 0.382 0.510 0.750 0.625 N 1.498 9 residues pruned to eliminate duplicates Z: 49 23.620 1.925 0.516 0.548 0.896 0.604 CB 1.245 49 residues pruned to eliminate duplicates Z: 52 28.566 1.963 0.541 0.627 0.902 0.686 CB 1.301 52 residues pruned to eliminate duplicates Z: 16 8.762 1.724 0.564 0.456 0.733 0.467 N 1.196 16 residues pruned to eliminate duplicates Z: 55 29.450 1.922 0.524 0.597 0.944 0.593 CB 1.320 55 residues pruned to eliminate duplicates Z: 11 7.273 1.815 0.286 0.482 0.800 0.500 CB 1.254 11 residues pruned to eliminate duplicates Z: 12 7.753 1.779 0.369 0.416 0.909 0.182 CB 1.153 Z: 6 6.580 1.567 0.778 0.495 0.800 0.400 CA 1.327 6 residues pruned to eliminate duplicates Z: 6 3.972 1.524 0.379 0.345 1.000 0.200 CB 1.001 6 residues pruned to eliminate duplicates Z: 12 6.131 1.717 0.185 0.306 0.909 0.273 CB 1.239 9 residues pruned to eliminate duplicates Z: 7 8.684 1.663 0.389 0.547 1.000 1.000 O 1.465 7 residues pruned to eliminate duplicates Z: 25 23.638 1.969 0.430 0.648 1.000 0.833 CB 1.493 25 residues pruned to eliminate duplicates Z: 16 19.097 1.893 0.429 0.753 1.000 0.733 CA 1.455 11 residues pruned to eliminate duplicates Z: 15 20.764 1.950 0.458 0.748 1.000 0.714 CA 1.565 15 residues pruned to eliminate duplicates Z: 27 20.033 1.898 0.360 0.558 0.962 0.731 CB 1.496 22 residues pruned to eliminate duplicates Z: 11 23.001 2.056 0.659 0.863 1.000 0.700 CA 1.565 11 residues pruned to eliminate duplicates Z: 28 21.695 1.922 0.455 0.590 0.963 0.630 CB 1.421 27 residues pruned to eliminate duplicates Z: 14 20.612 1.848 0.734 0.841 0.923 0.615 CA 1.442 14 residues pruned to eliminate duplicates Z: 45 24.321 1.869 0.672 0.503 0.909 0.614 CB 1.286 45 residues pruned to eliminate duplicates Z: 29 21.437 1.863 0.551 0.559 0.929 0.679 CB 1.426 28 residues pruned to eliminate duplicates Z: 12 20.751 2.024 0.409 0.889 1.000 1.000 CA 1.579 12 residues pruned to eliminate duplicates Z: 27 22.481 1.893 0.454 0.584 0.962 0.538 CB 1.537 27 residues pruned to eliminate duplicates Z: 27 21.988 1.901 0.542 0.577 0.923 0.654 CB 1.479 27 residues pruned to eliminate duplicates Z: 27 20.613 1.904 0.547 0.590 0.885 0.577 CA 1.423 27 residues pruned to eliminate duplicates Z: 44 24.219 1.923 0.548 0.537 0.953 0.651 CB 1.254 44 residues pruned to eliminate duplicates Z: 21 23.522 1.965 0.789 0.616 1.000 0.700 CB 1.341 21 residues pruned to eliminate duplicates Z: 49 23.057 1.854 0.539 0.477 0.917 0.625 CB 1.302 49 residues pruned to eliminate duplicates Z: 52 26.761 1.905 0.557 0.522 0.922 0.569 CB 1.341 36 residues pruned to eliminate duplicates Z: 6 4.087 1.763 0.758 0.170 1.000 0.200 CB 0.881 6 residues pruned to eliminate duplicates Z: 44 26.862 1.903 0.636 0.552 0.930 0.698 CB 1.344 44 residues pruned to eliminate duplicates Z: 41 21.834 1.913 0.435 0.574 0.975 0.700 CB 1.201 41 residues pruned to eliminate duplicates Z: 14 9.246 1.921 0.595 0.402 0.769 0.462 CB 1.206 14 residues pruned to eliminate duplicates Z: 44 23.684 1.929 0.526 0.525 0.930 0.581 CB 1.287 44 residues pruned to eliminate duplicates Z: 18 14.868 1.903 0.602 0.427 1.000 0.412 CB 1.276 16 residues pruned to eliminate duplicates Z: 6 4.674 1.766 0.554 0.264 1.000 0.800 CB 0.997 6 residues pruned to eliminate duplicates Z: 51 23.340 1.918 0.467 0.475 0.900 0.520 CB 1.336 51 residues pruned to eliminate duplicates Z: 15 10.197 1.869 0.523 0.436 0.857 0.500 CB 1.193 15 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 9 B: 16 C: 6 D: 72 E: 16 CC for partial structure against native data = 25.70 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.444, Connect. = 0.747 for dens.mod. cycle 1 = 0.300, Contrast = 0.517, Connect. = 0.767 for dens.mod. cycle 2 = 0.300, Contrast = 0.602, Connect. = 0.798 for dens.mod. cycle 3 = 0.300, Contrast = 0.613, Connect. = 0.802 for dens.mod. cycle 4 = 0.300, Contrast = 0.624, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.629, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.633, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.635, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.637, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.638, Connect. = 0.811 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.90 - 3.84 - 3.34 - 3.02 - 2.80 - 2.63 - 2.49 - 2.38 - 2.29 - 2.21 0.679 0.703 0.714 0.723 0.647 0.621 0.602 0.575 0.514 0.476 0.793 0.848 0.873 0.894 0.819 0.776 0.750 0.706 0.633 0.578 N 1080 1083 1068 1093 1068 1080 1114 1070 1037 1052 Estimated mean FOM = 0.626 Pseudo-free CC = 64.72 % Best trace (cycle 2 with CC 32.04%) was saved as ./2fg9-2.2-parrot-noncs/2fg9-2.2-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 6.1 - Setup, data input and phasing 17.9 - FFTs and peak-searches 11.8 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 197.6 - Tripeptide search 2366.6 - Chain tracing 0.0 - NCS analysis 8.0 - B-value refinement for trace 0.4 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:56:37 Total time: 2608.52 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 43.68 Used memory is bytes: 10725792