null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:05:11 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: ./2inb-1.6-parrot-noncs/2inb-1.6-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2inb-1.6-parrot-noncs/2inb-1.6-parrot-noncs.ins Phases from ./2inb-1.6-parrot-noncs/2inb-1.6-parrot-noncs.phi Native data from ./2inb-1.6-parrot-noncs/2inb-1.6-parrot-noncs.hkl Listing output to ./2inb-1.6-parrot-noncs/2inb-1.6-parrot-noncs.lst Phases output to ./2inb-1.6-parrot-noncs/2inb-1.6-parrot-noncs.phs Poly-Ala trace output to ./2inb-1.6-parrot-noncs/2inb-1.6-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 31 2 1 Allowed origin shift code: 10 19823 Reflections read from file ./2inb-1.6-parrot-noncs/2inb-1.6-parrot-noncs.phi 19823 Reflections read from file ./2inb-1.6-parrot-noncs/2inb-1.6-parrot-noncs.hkl 19823 Unique data, highest resolution = 1.600 Angstroms Anisotropic scaling: intensities multiplied by -0.000032h^2 -0.000032k^2 +0.000066l^2 +0.000000kl +0.000000hl -0.000032hk 3 Reflections with d > 1.800 and 0 in range 1.800 > d > 1.600 added Density sharpening factor set to 1.35 Fourier grid = 128 x 128 x 23 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.745 = 0.295, Contrast = 0.092, Connect. = 0.536 for dens.mod. cycle 1 = 0.300, Contrast = 0.314, Connect. = 0.633 for dens.mod. cycle 2 = 0.300, Contrast = 0.528, Connect. = 0.744 for dens.mod. cycle 3 = 0.300, Contrast = 0.619, Connect. = 0.779 for dens.mod. cycle 4 = 0.300, Contrast = 0.660, Connect. = 0.793 for dens.mod. cycle 5 = 0.300, Contrast = 0.682, Connect. = 0.801 for dens.mod. cycle 6 = 0.300, Contrast = 0.696, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.705, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 0.711, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.715, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 719 peaks > 0.5 sigma used to seed fragment search Space for about 160 unique residues taking solvent into account 147 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 49.542 2.393 1.079 0.931 1.000 0.818 CB 1.484 B: 23 58.636 2.427 1.233 0.943 1.000 0.727 CB 1.598 23 residues pruned to eliminate duplicates C: 17 23.535 2.188 0.749 0.543 0.938 0.500 CB 1.572 D: 13 32.067 2.245 1.200 0.842 0.917 0.417 CB 1.524 E: 24 58.789 2.372 1.262 0.950 1.000 0.826 CB 1.575 23 residues pruned to eliminate duplicates F: 15 34.169 2.069 1.208 0.875 1.000 0.857 CB 1.454 G: 13 27.616 2.221 0.792 0.852 0.917 0.833 CB 1.617 13 residues pruned to eliminate duplicates H: 14 34.056 2.145 1.021 0.927 1.000 0.846 CB 1.527 15 residues pruned to eliminate duplicates I: 13 31.881 2.220 1.142 0.843 0.917 0.917 CA 1.572 13 residues pruned to eliminate duplicates J: 23 64.314 2.439 1.391 0.952 1.000 0.909 CB 1.620 24 residues pruned to eliminate duplicates K: 13 32.291 2.236 1.204 0.813 0.917 0.750 CB 1.571 13 residues pruned to eliminate duplicates L: 23 54.334 2.408 1.063 0.955 1.000 0.955 CB 1.602 23 residues pruned to eliminate duplicates M: 24 51.505 2.384 1.155 0.921 1.000 0.826 CB 1.471 24 residues pruned to eliminate duplicates N: 13 36.480 2.241 1.064 0.883 1.000 0.833 CA 1.646 13 residues pruned to eliminate duplicates O: 15 28.271 1.981 1.081 0.847 0.929 0.500 CB 1.465 15 residues pruned to eliminate duplicates P: 15 28.335 2.109 0.964 0.843 1.000 0.857 CB 1.362 15 residues pruned to eliminate duplicates Q: 23 54.256 2.424 1.075 0.949 1.000 0.909 CB 1.587 23 residues pruned to eliminate duplicates R: 39 43.963 2.356 0.918 0.563 0.842 0.658 CB 1.763 13 residues pruned to eliminate duplicates S: 75 72.042 2.372 0.967 0.648 0.919 0.716 CB 1.702 64 residues pruned to eliminate duplicates T: 12 32.779 2.392 0.825 0.854 1.000 0.909 CB 1.672 12 residues pruned to eliminate duplicates U: 18 28.577 2.264 1.200 0.419 0.882 0.647 CB 1.715 18 residues pruned to eliminate duplicates V: 16 29.210 2.077 0.874 0.886 1.000 0.600 CB 1.398 15 residues pruned to eliminate duplicates W: 9 20.762 2.086 1.235 0.671 0.875 0.625 CB 1.537 9 residues pruned to eliminate duplicates X: 13 27.163 2.252 0.654 0.844 1.000 0.750 CB 1.566 13 residues pruned to eliminate duplicates Y: 24 57.861 2.373 1.249 0.953 1.000 0.826 CB 1.556 24 residues pruned to eliminate duplicates Z: 13 31.904 2.280 0.773 0.871 1.000 0.833 CA 1.662 13 residues pruned to eliminate duplicates Z: 17 20.408 2.263 1.209 0.433 0.812 0.688 CB 1.347 17 residues pruned to eliminate duplicates Z: 29 30.836 2.245 0.736 0.555 0.857 0.571 CB 1.653 29 residues pruned to eliminate duplicates Z: 24 54.201 2.320 1.126 0.956 1.000 0.913 CB 1.574 24 residues pruned to eliminate duplicates Z: 15 26.560 2.010 0.710 0.905 1.000 0.786 CA 1.470 15 residues pruned to eliminate duplicates Z: 13 41.039 2.217 1.245 0.941 1.000 0.583 CB 1.651 14 residues pruned to eliminate duplicates Z: 12 37.142 2.366 0.991 0.882 1.000 0.727 CB 1.720 12 residues pruned to eliminate duplicates Z: 24 45.065 2.349 0.811 0.921 1.000 0.870 CB 1.555 24 residues pruned to eliminate duplicates Z: 15 27.519 2.059 0.868 0.894 0.929 0.857 CB 1.477 15 residues pruned to eliminate duplicates Z: 18 35.869 2.391 0.857 0.621 0.941 0.647 CB 1.858 18 residues pruned to eliminate duplicates Z: 23 54.527 2.406 1.094 0.943 1.000 0.864 CB 1.599 23 residues pruned to eliminate duplicates Z: 24 48.243 2.289 1.036 0.886 1.000 0.870 CB 1.557 24 residues pruned to eliminate duplicates Z: 9 14.830 1.728 0.732 0.852 1.000 0.750 N 1.296 9 residues pruned to eliminate duplicates Z: 25 49.474 2.295 1.129 0.894 1.000 0.708 CB 1.483 25 residues pruned to eliminate duplicates Z: 38 55.248 2.407 0.987 0.634 0.946 0.784 CB 1.771 38 residues pruned to eliminate duplicates Z: 24 56.199 2.389 1.079 0.917 1.000 0.913 CB 1.665 24 residues pruned to eliminate duplicates Z: 37 53.449 2.392 0.886 0.639 0.944 0.694 CB 1.835 37 residues pruned to eliminate duplicates Z: 12 32.661 2.309 0.803 0.886 1.000 0.909 CA 1.707 12 residues pruned to eliminate duplicates Z: 13 26.565 2.177 0.576 0.907 1.000 0.917 CB 1.589 13 residues pruned to eliminate duplicates Z: 13 37.409 2.247 1.168 0.855 1.000 0.833 CB 1.636 13 residues pruned to eliminate duplicates Z: 51 57.855 2.373 1.089 0.567 0.900 0.720 CB 1.719 51 residues pruned to eliminate duplicates Z: 12 31.863 2.446 0.907 0.793 0.909 0.909 CB 1.752 12 residues pruned to eliminate duplicates Z: 23 57.280 2.433 1.234 0.915 1.000 0.773 CB 1.588 23 residues pruned to eliminate duplicates Z: 17 23.497 2.081 0.871 0.533 0.938 0.625 CB 1.558 17 residues pruned to eliminate duplicates Z: 36 53.097 2.419 1.047 0.600 0.914 0.743 CB 1.801 36 residues pruned to eliminate duplicates Z: 12 15.265 2.018 0.716 0.750 0.727 0.545 CA 1.462 12 residues pruned to eliminate duplicates Z: 24 52.446 2.310 1.049 0.906 1.000 0.913 CB 1.643 24 residues pruned to eliminate duplicates Z: 15 25.177 2.213 0.722 0.630 0.929 0.714 CB 1.683 17 residues pruned to eliminate duplicates Z: 15 15.627 2.048 0.595 0.451 0.857 0.643 CB 1.569 15 residues pruned to eliminate duplicates Z: 24 45.214 2.282 0.904 0.932 1.000 0.870 CB 1.515 24 residues pruned to eliminate duplicates Z: 17 19.452 2.238 1.200 0.261 0.812 0.688 CB 1.597 17 residues pruned to eliminate duplicates Z: 16 24.584 1.975 0.773 0.874 1.000 0.733 CB 1.319 16 residues pruned to eliminate duplicates Z: 34 50.039 2.386 1.096 0.515 0.939 0.606 CB 1.827 34 residues pruned to eliminate duplicates Z: 23 47.691 2.316 0.985 0.893 0.955 0.818 CB 1.663 23 residues pruned to eliminate duplicates Z: 44 45.574 2.299 0.790 0.580 0.930 0.651 CB 1.681 44 residues pruned to eliminate duplicates Z: 11 14.403 1.848 0.692 0.902 0.700 0.400 CB 1.485 11 residues pruned to eliminate duplicates Z: 8 4.300 1.529 0.882 0.317 0.714 0.571 CB 0.968 8 residues pruned to eliminate duplicates Z: 9 18.440 2.142 0.850 0.594 0.875 0.500 CB 1.718 8 residues pruned to eliminate duplicates Z: 62 71.328 2.377 1.072 0.706 0.918 0.721 CB 1.675 62 residues pruned to eliminate duplicates Z: 17 17.889 2.051 0.494 0.539 0.938 0.500 CB 1.499 17 residues pruned to eliminate duplicates Z: 6 7.777 1.955 -0.019 0.778 1.000 1.000 CB 1.419 6 residues pruned to eliminate duplicates Z: 13 28.619 2.396 0.741 0.654 1.000 0.750 CB 1.717 13 residues pruned to eliminate duplicates Z: 6 14.078 2.065 0.877 0.750 1.000 1.000 CB 1.300 6 residues pruned to eliminate duplicates Z: 35 51.769 2.392 0.848 0.658 0.941 0.706 CB 1.843 35 residues pruned to eliminate duplicates Z: 23 45.478 2.369 0.727 0.945 1.000 1.000 CB 1.640 23 residues pruned to eliminate duplicates Z: 23 44.562 2.367 0.857 0.927 1.000 1.000 CB 1.515 23 residues pruned to eliminate duplicates Z: 20 35.522 2.120 1.260 0.685 0.947 0.632 CB 1.515 14 residues pruned to eliminate duplicates Z: 24 42.436 2.287 0.749 0.909 1.000 0.957 CB 1.570 24 residues pruned to eliminate duplicates Z: 16 21.703 2.129 0.971 0.560 0.867 0.600 CB 1.453 16 residues pruned to eliminate duplicates Z: 15 27.024 2.071 0.669 0.909 1.000 0.857 CB 1.484 15 residues pruned to eliminate duplicates Z: 12 18.355 2.055 0.829 0.735 0.818 0.455 CA 1.457 12 residues pruned to eliminate duplicates Z: 9 9.963 1.672 1.006 0.463 1.000 0.625 N 1.091 9 residues pruned to eliminate duplicates Z: 6 7.664 1.822 0.978 0.619 1.000 0.600 CB 0.849 Z: 16 19.097 2.129 0.924 0.419 0.867 0.667 CB 1.511 16 residues pruned to eliminate duplicates Z: 31 39.649 2.240 1.040 0.668 0.900 0.733 CB 1.506 31 residues pruned to eliminate duplicates Z: 24 57.843 2.339 1.294 0.944 1.000 0.870 CB 1.556 24 residues pruned to eliminate duplicates Z: 19 22.316 2.043 0.824 0.557 0.944 0.722 CB 1.415 19 residues pruned to eliminate duplicates Z: 36 41.218 2.287 0.697 0.633 0.886 0.686 CB 1.789 36 residues pruned to eliminate duplicates Z: 24 41.327 2.240 0.806 0.915 0.957 0.913 CB 1.574 24 residues pruned to eliminate duplicates Z: 15 24.304 2.059 0.701 0.904 0.929 0.714 CB 1.422 15 residues pruned to eliminate duplicates Z: 12 34.318 2.287 0.884 0.883 1.000 0.909 CB 1.737 12 residues pruned to eliminate duplicates Z: 23 51.491 2.399 0.957 0.945 1.000 0.909 CB 1.618 23 residues pruned to eliminate duplicates Z: 20 18.861 2.031 0.965 0.320 0.842 0.526 CB 1.570 20 residues pruned to eliminate duplicates Z: 6 5.372 1.694 0.220 0.396 1.000 0.600 CB 1.298 3 residues pruned to eliminate duplicates Z: 19 27.633 2.236 1.210 0.418 0.944 0.833 CB 1.520 19 residues pruned to eliminate duplicates Z: 16 21.088 2.143 1.039 0.492 0.933 0.667 CB 1.347 16 residues pruned to eliminate duplicates Z: 46 46.798 2.230 0.880 0.628 0.889 0.733 CB 1.659 46 residues pruned to eliminate duplicates Z: 8 8.812 1.782 0.274 0.756 1.000 0.857 CA 1.169 8 residues pruned to eliminate duplicates Z: 23 42.063 2.316 0.940 0.914 0.955 0.818 CB 1.478 23 residues pruned to eliminate duplicates Z: 18 34.057 2.236 1.085 0.632 0.941 0.765 CB 1.663 18 residues pruned to eliminate duplicates Z: 15 20.982 2.120 0.767 0.556 0.929 0.571 CB 1.528 19 residues pruned to eliminate duplicates Z: 27 39.522 2.351 0.846 0.827 0.923 0.846 CB 1.458 27 residues pruned to eliminate duplicates Z: 16 24.381 1.969 0.818 0.819 0.933 0.667 CB 1.429 15 residues pruned to eliminate duplicates Z: 21 29.439 2.218 0.984 0.577 0.800 0.500 CB 1.737 21 residues pruned to eliminate duplicates Z: 39 43.307 2.290 0.830 0.574 0.921 0.632 CB 1.694 39 residues pruned to eliminate duplicates Z: 23 42.671 2.284 0.929 0.946 1.000 0.864 CB 1.429 23 residues pruned to eliminate duplicates Z: 18 41.080 2.195 1.319 0.802 1.000 0.706 CB 1.503 20 residues pruned to eliminate duplicates Z: 76 74.733 2.340 1.037 0.616 0.973 0.787 CB 1.667 76 residues pruned to eliminate duplicates Z: 13 31.107 2.106 1.077 0.856 1.000 0.917 CA 1.514 13 residues pruned to eliminate duplicates Z: 23 50.227 2.311 1.180 0.869 1.000 0.773 CB 1.553 23 residues pruned to eliminate duplicates Z: 8 7.427 1.645 0.212 0.776 1.000 1.000 CA 1.103 8 residues pruned to eliminate duplicates Z: 10 13.050 1.737 1.251 0.857 0.667 0.333 CB 1.230 10 residues pruned to eliminate duplicates Z: 15 37.284 2.323 1.082 0.797 1.000 0.929 CB 1.589 14 residues pruned to eliminate duplicates Z: 25 49.498 2.378 1.025 0.870 0.958 0.667 CB 1.598 25 residues pruned to eliminate duplicates Z: 22 44.699 2.403 0.746 0.956 1.000 1.000 CB 1.597 22 residues pruned to eliminate duplicates Z: 19 15.054 1.926 0.757 0.425 0.889 0.667 CB 1.275 19 residues pruned to eliminate duplicates Z: 9 9.619 1.635 0.898 0.328 1.000 0.625 N 1.323 6 residues pruned to eliminate duplicates Z: 6 3.405 1.313 0.947 0.621 0.600 0.600 N 0.886 Z: 7 13.969 2.020 0.638 0.533 1.000 0.500 CB 1.669 7 residues pruned to eliminate duplicates Z: 8 2.888 1.327 -0.114 0.571 0.857 0.714 CB 1.011 Z: 17 25.745 2.221 0.798 0.607 0.938 0.812 CB 1.553 15 residues pruned to eliminate duplicates Z: 66 77.845 2.403 1.112 0.661 0.969 0.662 CB 1.690 66 residues pruned to eliminate duplicates Z: 17 37.505 2.298 1.138 0.807 0.938 0.875 CB 1.557 21 residues pruned to eliminate duplicates Z: 68 64.302 2.346 1.029 0.626 0.925 0.731 CB 1.584 68 residues pruned to eliminate duplicates Z: 36 47.662 2.345 0.974 0.703 0.914 0.743 CB 1.583 36 residues pruned to eliminate duplicates Z: 36 47.085 2.440 1.038 0.503 0.914 0.743 CB 1.746 36 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 74 B: 17 C: 18 CC for partial structure against native data = 41.79 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.494, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.572, Connect. = 0.768 for dens.mod. cycle 2 = 0.300, Contrast = 0.674, Connect. = 0.798 for dens.mod. cycle 3 = 0.300, Contrast = 0.687, Connect. = 0.803 for dens.mod. cycle 4 = 0.300, Contrast = 0.700, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.706, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.712, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.715, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.719, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.719, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 777 peaks > 0.5 sigma used to seed fragment search Space for about 160 unique residues taking solvent into account 159 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 45.655 2.329 0.731 0.930 1.000 0.870 CB 1.651 B: 13 35.302 2.267 1.147 0.847 0.917 0.917 CA 1.695 C: 23 55.976 2.475 1.002 0.946 1.000 0.909 CB 1.666 24 residues pruned to eliminate duplicates D: 23 60.077 2.448 1.118 0.958 1.000 0.955 CB 1.694 23 residues pruned to eliminate duplicates E: 18 22.397 2.190 0.655 0.521 0.941 0.588 CB 1.559 F: 15 33.208 2.083 1.100 0.887 0.929 0.714 CB 1.575 G: 17 26.609 2.300 0.811 0.575 0.875 0.688 CB 1.698 17 residues pruned to eliminate duplicates H: 11 44.074 2.518 1.051 0.891 1.000 1.000 CA 1.941 11 residues pruned to eliminate duplicates I: 13 38.847 2.261 1.097 0.897 1.000 1.000 CB 1.693 13 residues pruned to eliminate duplicates J: 23 51.201 2.456 0.881 0.952 1.000 0.955 CB 1.628 23 residues pruned to eliminate duplicates K: 15 34.194 2.149 1.002 0.895 0.929 0.929 CB 1.640 15 residues pruned to eliminate duplicates L: 61 71.291 2.397 1.054 0.694 0.933 0.500 CB 1.677 37 residues pruned to eliminate duplicates M: 25 49.173 2.283 0.919 0.883 1.000 0.708 CB 1.657 25 residues pruned to eliminate duplicates N: 13 34.389 2.329 0.841 0.829 1.000 0.750 CB 1.742 13 residues pruned to eliminate duplicates O: 50 54.359 2.458 0.891 0.533 0.918 0.673 CB 1.761 37 residues pruned to eliminate duplicates P: 15 30.761 2.141 0.805 0.887 1.000 0.786 CB 1.533 15 residues pruned to eliminate duplicates Q: 13 35.529 2.289 0.984 0.866 1.000 0.917 CA 1.653 13 residues pruned to eliminate duplicates R: 24 51.012 2.390 0.886 0.916 1.000 0.826 CB 1.666 24 residues pruned to eliminate duplicates S: 34 45.973 2.452 0.766 0.595 0.909 0.667 CB 1.857 34 residues pruned to eliminate duplicates T: 15 33.944 2.138 0.898 0.926 1.000 0.714 CB 1.569 15 residues pruned to eliminate duplicates U: 13 35.096 2.286 0.939 0.872 1.000 0.917 CA 1.667 13 residues pruned to eliminate duplicates V: 24 53.058 2.401 0.981 0.931 1.000 0.783 CB 1.625 24 residues pruned to eliminate duplicates W: 23 63.296 2.485 1.216 0.954 1.000 0.909 CB 1.685 23 residues pruned to eliminate duplicates X: 9 13.985 2.185 0.685 0.456 1.000 0.625 CB 1.406 9 residues pruned to eliminate duplicates Y: 13 29.594 2.262 0.655 0.899 1.000 0.833 CA 1.631 13 residues pruned to eliminate duplicates Z: 21 24.013 2.213 0.856 0.419 0.950 0.600 CB 1.498 21 residues pruned to eliminate duplicates Z: 14 37.742 2.225 0.949 0.904 1.000 0.769 CB 1.720 14 residues pruned to eliminate duplicates Z: 13 31.978 2.297 0.730 0.874 1.000 0.917 CA 1.692 13 residues pruned to eliminate duplicates Z: 25 58.445 2.408 1.084 0.920 1.000 0.833 CB 1.674 25 residues pruned to eliminate duplicates Z: 14 31.949 2.193 0.787 0.919 1.000 1.000 CB 1.593 14 residues pruned to eliminate duplicates Z: 13 27.772 2.237 0.764 0.794 0.917 0.833 CB 1.713 13 residues pruned to eliminate duplicates Z: 25 43.438 2.279 0.768 0.901 1.000 0.833 CB 1.571 25 residues pruned to eliminate duplicates Z: 17 31.911 2.304 0.904 0.612 0.938 0.688 CB 1.744 18 residues pruned to eliminate duplicates Z: 13 31.370 2.268 1.052 0.819 0.917 0.583 CB 1.610 13 residues pruned to eliminate duplicates Z: 9 15.625 1.688 0.711 0.776 1.000 1.000 CA 1.499 9 residues pruned to eliminate duplicates Z: 23 51.221 2.458 0.969 0.940 1.000 0.818 CB 1.568 23 residues pruned to eliminate duplicates Z: 13 34.442 2.247 0.907 0.881 1.000 0.667 CB 1.681 13 residues pruned to eliminate duplicates Z: 23 53.194 2.475 0.956 0.935 1.000 0.955 CB 1.632 23 residues pruned to eliminate duplicates Z: 22 41.150 2.345 0.963 0.624 0.952 0.714 CA 1.822 22 residues pruned to eliminate duplicates Z: 23 56.801 2.468 1.103 0.938 1.000 0.864 CB 1.623 23 residues pruned to eliminate duplicates Z: 23 49.063 2.455 0.757 0.951 1.000 1.000 CB 1.671 23 residues pruned to eliminate duplicates Z: 61 70.089 2.453 0.954 0.683 0.933 0.717 CB 1.709 61 residues pruned to eliminate duplicates Z: 22 44.464 2.453 0.748 0.925 1.000 0.952 CB 1.588 22 residues pruned to eliminate duplicates Z: 13 34.118 2.263 0.940 0.853 1.000 0.833 CB 1.659 13 residues pruned to eliminate duplicates Z: 12 43.824 2.371 1.110 0.917 1.000 0.818 CA 1.864 12 residues pruned to eliminate duplicates Z: 15 31.900 2.138 0.818 0.921 1.000 0.786 CB 1.543 15 residues pruned to eliminate duplicates Z: 23 44.619 2.425 0.777 0.945 1.000 0.909 CB 1.528 23 residues pruned to eliminate duplicates Z: 14 40.816 2.247 1.013 0.946 1.000 0.769 CB 1.731 15 residues pruned to eliminate duplicates Z: 35 64.584 2.489 1.121 0.657 0.971 0.706 CB 1.869 35 residues pruned to eliminate duplicates Z: 35 45.721 2.374 1.175 0.560 0.853 0.735 CB 1.680 35 residues pruned to eliminate duplicates Z: 7 11.679 1.971 0.199 0.865 1.000 1.000 CA 1.478 7 residues pruned to eliminate duplicates Z: 8 10.893 2.276 0.483 0.583 1.000 0.857 CB 1.126 8 residues pruned to eliminate duplicates Z: 6 13.534 1.948 0.883 0.791 0.800 0.600 CA 1.597 6 residues pruned to eliminate duplicates Z: 13 14.363 2.055 0.623 0.490 0.833 0.583 CA 1.507 13 residues pruned to eliminate duplicates Z: 24 55.612 2.441 1.042 0.922 1.000 0.739 CB 1.636 24 residues pruned to eliminate duplicates Z: 24 45.520 2.287 0.857 0.944 1.000 0.957 CB 1.548 24 residues pruned to eliminate duplicates Z: 6 6.596 2.004 0.257 0.797 0.800 0.800 CB 1.128 6 residues pruned to eliminate duplicates Z: 24 39.993 2.362 0.548 0.921 1.000 1.000 CB 1.605 23 residues pruned to eliminate duplicates Z: 23 51.176 2.393 1.063 0.925 1.000 0.818 CB 1.551 23 residues pruned to eliminate duplicates Z: 36 38.084 2.326 0.870 0.483 0.886 0.571 CB 1.700 36 residues pruned to eliminate duplicates Z: 9 15.782 1.861 0.583 0.842 1.000 0.625 CA 1.412 9 residues pruned to eliminate duplicates Z: 51 51.796 2.398 0.814 0.532 0.940 0.760 CB 1.736 51 residues pruned to eliminate duplicates Z: 23 36.157 2.394 0.400 0.936 1.000 0.955 CB 1.602 23 residues pruned to eliminate duplicates Z: 9 11.544 2.082 0.414 0.519 0.875 0.625 CB 1.555 9 residues pruned to eliminate duplicates Z: 9 12.459 1.940 1.088 0.323 0.875 0.625 C 1.511 9 residues pruned to eliminate duplicates Z: 13 20.539 2.222 0.698 0.500 0.917 0.667 CA 1.714 13 residues pruned to eliminate duplicates Z: 61 68.017 2.405 0.989 0.708 0.883 0.733 CB 1.720 61 residues pruned to eliminate duplicates Z: 21 34.166 2.079 1.198 0.710 0.950 0.500 CB 1.454 21 residues pruned to eliminate duplicates Z: 37 60.526 2.400 1.036 0.777 0.972 0.806 CB 1.663 37 residues pruned to eliminate duplicates Z: 6 9.509 1.862 0.522 0.731 1.000 0.800 CB 1.218 6 residues pruned to eliminate duplicates Z: 75 75.341 2.439 0.999 0.622 0.905 0.676 CB 1.769 74 residues pruned to eliminate duplicates Z: 15 27.332 2.125 0.607 0.913 1.000 0.929 CB 1.515 15 residues pruned to eliminate duplicates Z: 18 20.604 2.094 0.649 0.535 0.882 0.529 CB 1.584 18 residues pruned to eliminate duplicates Z: 14 34.758 2.274 0.783 0.909 1.000 0.846 CB 1.687 14 residues pruned to eliminate duplicates Z: 18 21.392 2.182 0.618 0.530 0.882 0.588 CB 1.617 18 residues pruned to eliminate duplicates Z: 51 52.141 2.423 0.877 0.532 0.900 0.640 CB 1.745 51 residues pruned to eliminate duplicates Z: 21 32.690 2.103 1.029 0.695 0.950 0.700 CB 1.509 14 residues pruned to eliminate duplicates Z: 19 31.774 2.207 0.925 0.705 0.944 0.722 CB 1.550 19 residues pruned to eliminate duplicates Z: 38 47.090 2.367 0.893 0.584 0.919 0.676 CB 1.735 38 residues pruned to eliminate duplicates Z: 13 40.231 2.211 1.197 0.931 1.000 0.500 CB 1.671 13 residues pruned to eliminate duplicates Z: 23 40.677 2.456 0.568 0.936 1.000 0.727 CB 1.568 23 residues pruned to eliminate duplicates Z: 8 13.087 1.927 0.761 0.572 0.857 0.857 CB 1.586 8 residues pruned to eliminate duplicates Z: 11 18.527 1.990 0.593 0.844 0.900 0.800 CA 1.527 13 residues pruned to eliminate duplicates Z: 24 39.045 2.317 0.720 0.889 1.000 0.913 CB 1.471 24 residues pruned to eliminate duplicates Z: 23 41.761 2.380 0.641 0.932 1.000 0.909 CB 1.592 23 residues pruned to eliminate duplicates Z: 17 17.925 2.211 0.471 0.498 0.875 0.438 CB 1.579 17 residues pruned to eliminate duplicates Z: 34 51.500 2.455 0.998 0.545 0.970 0.697 CB 1.804 34 residues pruned to eliminate duplicates Z: 28 41.833 2.321 0.620 0.845 1.000 0.889 CB 1.592 28 residues pruned to eliminate duplicates Z: 23 44.625 2.449 0.793 0.912 0.955 0.864 CB 1.607 23 residues pruned to eliminate duplicates Z: 16 23.958 2.070 0.469 0.890 0.933 0.867 CB 1.568 16 residues pruned to eliminate duplicates Z: 18 24.937 2.382 0.918 0.453 0.941 0.824 CB 1.477 18 residues pruned to eliminate duplicates Z: 16 20.062 2.083 0.692 0.547 0.933 0.733 CA 1.504 16 residues pruned to eliminate duplicates Z: 23 62.369 2.427 1.349 0.956 1.000 0.773 CB 1.602 23 residues pruned to eliminate duplicates Z: 9 12.126 1.883 0.946 0.404 0.875 0.500 C 1.479 9 residues pruned to eliminate duplicates Z: 18 19.331 2.185 0.366 0.520 0.941 0.588 CB 1.637 18 residues pruned to eliminate duplicates Z: 25 26.357 2.368 0.597 0.549 0.833 0.750 CB 1.626 25 residues pruned to eliminate duplicates Z: 7 6.466 1.483 0.915 0.566 0.833 0.833 CB 1.047 5 residues pruned to eliminate duplicates Z: 23 35.956 2.374 0.629 0.924 0.955 0.818 CB 1.458 23 residues pruned to eliminate duplicates Z: 9 5.994 1.697 0.276 0.387 0.875 0.625 CB 1.262 9 residues pruned to eliminate duplicates Z: 23 43.506 2.423 0.652 0.932 1.000 0.955 CB 1.618 23 residues pruned to eliminate duplicates Z: 9 9.152 1.590 0.387 0.810 1.000 0.750 CB 1.120 9 residues pruned to eliminate duplicates Z: 11 20.296 1.899 0.983 0.892 0.900 0.500 CB 1.360 11 residues pruned to eliminate duplicates Z: 15 14.061 2.254 0.672 0.285 0.786 0.714 CB 1.618 15 residues pruned to eliminate duplicates Z: 19 21.012 2.143 0.608 0.513 0.889 0.611 CB 1.596 19 residues pruned to eliminate duplicates Z: 17 32.534 2.317 1.018 0.601 0.938 0.625 CB 1.686 17 residues pruned to eliminate duplicates Z: 15 25.099 1.840 1.120 0.800 0.929 0.714 CA 1.424 15 residues pruned to eliminate duplicates Z: 11 14.341 1.892 0.668 0.891 0.800 0.500 CA 1.291 11 residues pruned to eliminate duplicates Z: 13 30.776 2.189 0.895 0.857 1.000 0.833 CA 1.579 13 residues pruned to eliminate duplicates Z: 14 38.000 2.371 1.096 0.786 1.000 0.923 CB 1.650 13 residues pruned to eliminate duplicates Z: 16 32.106 2.297 0.882 0.749 1.000 0.933 CB 1.535 16 residues pruned to eliminate duplicates Z: 13 14.588 2.147 0.326 0.585 0.917 0.750 CB 1.487 13 residues pruned to eliminate duplicates Z: 38 47.336 2.351 0.856 0.618 0.892 0.649 CB 1.788 38 residues pruned to eliminate duplicates Z: 19 39.418 2.211 1.134 0.799 0.944 0.667 CB 1.605 21 residues pruned to eliminate duplicates Z: 12 14.120 2.171 0.664 0.503 0.909 0.818 CB 1.293 12 residues pruned to eliminate duplicates Z: 24 39.227 2.341 0.529 0.917 1.000 0.870 CB 1.613 24 residues pruned to eliminate duplicates Z: 6 3.430 1.605 0.334 0.478 0.800 0.800 CB 0.917 Z: 9 4.801 1.773 0.153 0.347 0.875 0.625 CB 1.119 9 residues pruned to eliminate duplicates Z: 14 36.782 2.308 1.132 0.917 1.000 0.615 CB 1.463 15 residues pruned to eliminate duplicates Z: 12 36.843 2.317 1.004 0.835 1.000 0.727 CA 1.792 12 residues pruned to eliminate duplicates Z: 8 7.533 1.738 0.121 0.773 1.000 0.714 CA 1.147 8 residues pruned to eliminate duplicates Z: 41 57.552 2.483 0.950 0.602 0.950 0.725 CB 1.796 41 residues pruned to eliminate duplicates Z: 17 41.233 2.448 0.972 0.816 0.938 0.812 CB 1.730 17 residues pruned to eliminate duplicates Z: 23 61.622 2.488 1.154 0.950 1.000 0.909 CB 1.690 23 residues pruned to eliminate duplicates Z: 15 12.883 2.130 0.768 0.322 0.786 0.714 CB 1.415 15 residues pruned to eliminate duplicates Z: 70 82.308 2.495 1.011 0.666 0.971 0.783 CB 1.744 70 residues pruned to eliminate duplicates Z: 25 54.383 2.404 1.137 0.865 1.000 0.958 CB 1.583 25 residues pruned to eliminate duplicates Z: 18 12.726 2.103 0.334 0.497 0.882 0.471 CB 1.251 18 residues pruned to eliminate duplicates Z: 10 12.245 2.007 0.520 0.552 0.889 0.778 CA 1.432 10 residues pruned to eliminate duplicates Z: 8 13.293 1.986 0.396 0.715 1.000 0.571 CB 1.492 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 25 43.717 2.423 0.618 0.884 1.000 0.875 CB 1.644 25 residues pruned to eliminate duplicates Z: 47 38.252 2.248 0.609 0.641 0.870 0.674 CB 1.572 47 residues pruned to eliminate duplicates Z: 74 65.150 2.411 0.811 0.669 0.904 0.712 CB 1.652 74 residues pruned to eliminate duplicates Z: 62 68.208 2.435 0.873 0.676 0.934 0.656 CB 1.743 62 residues pruned to eliminate duplicates Z: 62 68.412 2.431 0.871 0.675 0.951 0.754 CB 1.723 62 residues pruned to eliminate duplicates Z: 61 73.162 2.459 0.940 0.694 0.950 0.750 CB 1.745 61 residues pruned to eliminate duplicates Z: 63 70.277 2.414 1.003 0.674 0.935 0.694 CB 1.681 63 residues pruned to eliminate duplicates Z: 60 81.300 2.491 1.068 0.702 0.966 0.763 CB 1.770 60 residues pruned to eliminate duplicates Z: 73 78.786 2.463 1.016 0.638 0.944 0.722 CB 1.739 73 residues pruned to eliminate duplicates Z: 26 52.411 2.468 1.064 0.812 0.920 0.720 CB 1.704 25 residues pruned to eliminate duplicates Z: 24 59.356 2.446 1.201 0.919 1.000 0.826 CB 1.619 24 residues pruned to eliminate duplicates Z: 60 75.451 2.473 0.966 0.713 0.949 0.797 CB 1.756 60 residues pruned to eliminate duplicates Z: 60 78.985 2.490 0.982 0.703 0.983 0.695 CB 1.763 60 residues pruned to eliminate duplicates Z: 24 57.023 2.501 0.971 0.912 1.000 0.826 CB 1.708 24 residues pruned to eliminate duplicates Z: 74 77.211 2.442 0.996 0.642 0.945 0.699 CB 1.718 74 residues pruned to eliminate duplicates Z: 60 75.217 2.488 0.968 0.699 0.932 0.712 CB 1.790 60 residues pruned to eliminate duplicates Z: 64 70.109 2.413 0.982 0.669 0.905 0.746 CB 1.746 64 residues pruned to eliminate duplicates Z: 63 72.999 2.458 1.013 0.676 0.919 0.742 CB 1.734 63 residues pruned to eliminate duplicates Z: 27 48.191 2.333 1.097 0.820 0.923 0.808 CB 1.586 27 residues pruned to eliminate duplicates Z: 61 75.680 2.434 1.072 0.699 0.950 0.733 CB 1.701 61 residues pruned to eliminate duplicates Z: 48 57.822 2.419 0.838 0.666 0.957 0.766 CB 1.699 48 residues pruned to eliminate duplicates Z: 63 70.903 2.440 0.953 0.687 0.935 0.694 CB 1.701 63 residues pruned to eliminate duplicates Z: 63 66.953 2.418 0.904 0.687 0.919 0.710 CB 1.692 63 residues pruned to eliminate duplicates Z: 61 70.372 2.440 0.992 0.681 0.917 0.733 CB 1.727 61 residues pruned to eliminate duplicates Z: 60 73.448 2.464 0.885 0.697 0.983 0.729 CB 1.749 60 residues pruned to eliminate duplicates Z: 42 63.565 2.419 1.056 0.712 0.976 0.732 CB 1.688 42 residues pruned to eliminate duplicates Z: 51 58.820 2.419 0.986 0.529 0.940 0.660 CB 1.789 51 residues pruned to eliminate duplicates Z: 36 51.156 2.474 0.862 0.632 0.943 0.600 CB 1.759 36 residues pruned to eliminate duplicates Z: 62 72.086 2.426 0.971 0.699 0.918 0.721 CB 1.754 62 residues pruned to eliminate duplicates Z: 75 73.826 2.426 0.995 0.623 0.932 0.635 CB 1.693 75 residues pruned to eliminate duplicates Z: 38 45.375 2.400 0.780 0.617 0.919 0.703 CB 1.701 38 residues pruned to eliminate duplicates Z: 52 52.201 2.423 0.889 0.505 0.922 0.667 CB 1.725 52 residues pruned to eliminate duplicates Z: 60 78.387 2.449 1.075 0.697 0.966 0.898 CB 1.736 60 residues pruned to eliminate duplicates Z: 74 68.700 2.386 0.989 0.593 0.918 0.630 CB 1.689 74 residues pruned to eliminate duplicates Z: 33 44.567 2.471 0.819 0.620 0.875 0.656 CB 1.788 33 residues pruned to eliminate duplicates Z: 49 62.127 2.478 1.033 0.547 0.958 0.667 CB 1.774 49 residues pruned to eliminate duplicates Z: 73 58.310 2.346 0.931 0.572 0.875 0.597 CB 1.617 73 residues pruned to eliminate duplicates Z: 75 70.907 2.398 0.998 0.620 0.919 0.689 CB 1.672 75 residues pruned to eliminate duplicates Z: 60 82.019 2.473 1.037 0.725 0.983 0.746 CB 1.760 60 residues pruned to eliminate duplicates Z: 36 53.734 2.478 0.908 0.616 0.971 0.629 CB 1.772 36 residues pruned to eliminate duplicates Z: 53 52.858 2.366 0.978 0.485 0.904 0.558 CB 1.759 53 residues pruned to eliminate duplicates Z: 22 39.215 2.314 0.953 0.612 0.952 0.571 CB 1.787 22 residues pruned to eliminate duplicates Z: 40 46.290 2.375 0.736 0.580 0.923 0.615 CB 1.803 40 residues pruned to eliminate duplicates Z: 39 51.731 2.403 0.880 0.584 0.974 0.763 CB 1.760 39 residues pruned to eliminate duplicates Z: 73 75.182 2.436 1.028 0.645 0.931 0.694 CB 1.684 73 residues pruned to eliminate duplicates Z: 62 61.811 2.378 0.904 0.648 0.902 0.721 CB 1.689 62 residues pruned to eliminate duplicates Z: 38 52.881 2.450 0.879 0.629 0.946 0.703 CB 1.768 38 residues pruned to eliminate duplicates Z: 23 44.669 2.450 0.958 0.620 0.955 0.682 CB 1.858 23 residues pruned to eliminate duplicates Z: 37 42.148 2.396 0.870 0.500 0.861 0.528 CB 1.820 37 residues pruned to eliminate duplicates Z: 38 47.536 2.435 0.760 0.598 0.946 0.784 CB 1.756 38 residues pruned to eliminate duplicates Z: 35 37.649 2.333 0.881 0.464 0.941 0.647 CB 1.622 35 residues pruned to eliminate duplicates Z: 75 69.793 2.386 1.044 0.595 0.892 0.581 CB 1.703 75 residues pruned to eliminate duplicates Z: 75 68.469 2.389 1.014 0.589 0.905 0.622 CB 1.678 75 residues pruned to eliminate duplicates Z: 35 39.543 2.370 1.036 0.464 0.853 0.471 CB 1.709 35 residues pruned to eliminate duplicates Z: 52 55.035 2.405 0.974 0.512 0.922 0.627 CB 1.740 52 residues pruned to eliminate duplicates Z: 37 47.755 2.427 1.054 0.495 0.889 0.639 CB 1.806 37 residues pruned to eliminate duplicates Z: 52 58.665 2.403 1.036 0.536 0.941 0.686 CB 1.722 52 residues pruned to eliminate duplicates Z: 37 47.427 2.428 1.021 0.526 0.889 0.639 CB 1.766 37 residues pruned to eliminate duplicates Z: 20 21.807 2.273 1.038 0.351 0.842 0.632 CB 1.507 20 residues pruned to eliminate duplicates Z: 18 21.672 2.268 0.766 0.395 0.882 0.706 CB 1.662 18 residues pruned to eliminate duplicates Z: 18 27.073 2.196 1.182 0.437 0.941 0.824 CB 1.554 18 residues pruned to eliminate duplicates Z: 16 26.798 2.437 0.907 0.464 0.933 0.600 CB 1.656 16 residues pruned to eliminate duplicates Z: 17 16.989 2.303 0.960 0.331 0.812 0.562 CB 1.395 17 residues pruned to eliminate duplicates Z: 17 22.744 2.329 0.914 0.430 0.875 0.688 CB 1.568 17 residues pruned to eliminate duplicates Z: 19 17.569 2.201 0.802 0.391 0.889 0.778 CB 1.318 19 residues pruned to eliminate duplicates Z: 52 61.163 2.443 0.982 0.536 0.941 0.706 CB 1.814 52 residues pruned to eliminate duplicates Z: 16 21.178 2.320 1.029 0.328 0.867 0.667 CB 1.619 16 residues pruned to eliminate duplicates Z: 32 30.687 2.229 0.807 0.410 0.935 0.645 CB 1.606 32 residues pruned to eliminate duplicates Z: 20 24.899 2.334 0.926 0.359 0.842 0.579 CB 1.756 20 residues pruned to eliminate duplicates Z: 34 44.453 2.457 0.858 0.494 0.939 0.697 CB 1.814 34 residues pruned to eliminate duplicates Z: 52 55.825 2.435 0.891 0.517 0.980 0.725 CB 1.704 52 residues pruned to eliminate duplicates Z: 21 16.934 2.198 0.679 0.300 0.850 0.650 CB 1.508 21 residues pruned to eliminate duplicates Z: 18 28.542 2.239 0.780 0.583 0.941 0.529 CB 1.703 18 residues pruned to eliminate duplicates Z: 17 24.744 2.181 0.768 0.593 0.875 0.562 CA 1.678 17 residues pruned to eliminate duplicates Z: 16 24.376 2.278 0.800 0.613 0.800 0.600 CB 1.723 16 residues pruned to eliminate duplicates Z: 6 5.550 1.793 0.731 0.367 1.000 1.000 CA 0.922 6 residues pruned to eliminate duplicates Z: 17 25.886 2.152 0.848 0.644 0.938 0.688 CB 1.517 17 residues pruned to eliminate duplicates Z: 11 9.291 2.138 0.154 0.427 0.900 0.700 CB 1.427 11 residues pruned to eliminate duplicates Z: 6 4.528 1.615 0.305 0.486 1.000 0.800 CA 0.975 6 residues pruned to eliminate duplicates Z: 16 28.909 2.101 0.828 0.840 0.933 0.667 CB 1.554 16 residues pruned to eliminate duplicates Z: 18 39.312 2.288 1.056 0.785 0.941 0.765 CB 1.677 18 residues pruned to eliminate duplicates Z: 16 30.916 2.099 1.092 0.858 1.000 0.667 CB 1.338 16 residues pruned to eliminate duplicates Z: 21 29.502 2.110 0.876 0.682 0.900 0.700 CB 1.567 21 residues pruned to eliminate duplicates Z: 20 33.543 2.164 0.965 0.679 0.947 0.842 CB 1.620 20 residues pruned to eliminate duplicates Z: 21 35.761 2.132 1.081 0.691 0.950 0.850 CB 1.593 21 residues pruned to eliminate duplicates Z: 21 33.461 2.120 1.039 0.688 0.950 0.750 CB 1.534 21 residues pruned to eliminate duplicates Z: 19 39.988 2.269 1.027 0.712 1.000 0.833 CB 1.691 19 residues pruned to eliminate duplicates Z: 15 33.838 2.116 1.009 0.887 0.929 0.857 CB 1.652 15 residues pruned to eliminate duplicates Z: 15 30.724 2.138 0.913 0.804 1.000 0.714 CA 1.539 14 residues pruned to eliminate duplicates Z: 15 36.483 2.162 0.980 0.904 1.000 0.929 CB 1.623 15 residues pruned to eliminate duplicates Z: 20 36.221 2.179 1.140 0.721 0.895 0.737 CB 1.630 20 residues pruned to eliminate duplicates Z: 16 30.672 2.233 0.909 0.788 0.933 0.800 CB 1.546 16 residues pruned to eliminate duplicates Z: 20 31.224 2.157 0.976 0.658 0.947 0.737 CB 1.532 20 residues pruned to eliminate duplicates Z: 25 29.845 2.007 0.947 0.611 0.958 0.542 CB 1.464 25 residues pruned to eliminate duplicates Z: 19 38.282 2.236 1.013 0.768 1.000 0.722 CB 1.581 19 residues pruned to eliminate duplicates 111 residues left after pruning, divided into chains as follows: A: 74 B: 17 C: 20 CC for partial structure against native data = 43.65 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.500, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.574, Connect. = 0.769 for dens.mod. cycle 2 = 0.300, Contrast = 0.675, Connect. = 0.799 for dens.mod. cycle 3 = 0.300, Contrast = 0.686, Connect. = 0.803 for dens.mod. cycle 4 = 0.300, Contrast = 0.698, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.703, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.710, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.712, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.716, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.717, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 807 peaks > 0.5 sigma used to seed fragment search Space for about 160 unique residues taking solvent into account 160 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 50.638 2.442 0.933 0.949 1.000 0.864 CB 1.578 B: 13 31.990 2.316 0.959 0.827 0.917 0.833 CB 1.673 C: 23 54.992 2.501 0.968 0.941 1.000 0.864 CB 1.653 23 residues pruned to eliminate duplicates D: 24 53.237 2.445 0.992 0.922 1.000 0.870 CB 1.603 24 residues pruned to eliminate duplicates E: 10 19.367 2.186 0.715 0.559 1.000 1.000 CA 1.626 F: 15 36.548 2.128 1.053 0.910 1.000 0.643 CB 1.586 G: 15 35.737 2.157 0.953 0.876 1.000 0.786 CB 1.648 15 residues pruned to eliminate duplicates H: 36 31.822 2.211 0.739 0.513 0.914 0.657 CB 1.510 23 residues pruned to eliminate duplicates I: 12 38.989 2.402 1.004 0.911 1.000 0.727 CA 1.731 17 residues pruned to eliminate duplicates J: 12 33.352 2.370 0.829 0.894 1.000 1.000 CA 1.664 11 residues pruned to eliminate duplicates K: 13 31.150 2.291 0.997 0.838 0.917 0.750 CB 1.602 13 residues pruned to eliminate duplicates L: 14 28.643 2.213 0.611 0.915 0.923 0.923 CA 1.705 14 residues pruned to eliminate duplicates M: 35 54.855 2.419 1.006 0.756 0.941 0.765 CB 1.640 25 residues pruned to eliminate duplicates N: 16 36.431 2.219 1.041 0.868 1.000 0.867 CB 1.519 16 residues pruned to eliminate duplicates O: 19 23.610 2.170 1.062 0.381 1.000 0.667 CB 1.411 P: 13 34.400 2.357 0.930 0.811 1.000 0.750 CA 1.665 13 residues pruned to eliminate duplicates Q: 53 51.796 2.365 0.887 0.517 0.923 0.673 CB 1.715 63 residues pruned to eliminate duplicates R: 13 35.405 2.310 0.939 0.892 1.000 0.917 CA 1.639 13 residues pruned to eliminate duplicates S: 15 30.198 2.144 0.702 0.858 1.000 0.786 CB 1.629 15 residues pruned to eliminate duplicates T: 23 49.925 2.436 1.044 0.921 0.955 0.818 CB 1.576 23 residues pruned to eliminate duplicates U: 13 33.027 2.273 0.803 0.892 1.000 0.833 CA 1.671 13 residues pruned to eliminate duplicates V: 13 25.064 2.264 0.411 0.873 1.000 0.917 CA 1.650 13 residues pruned to eliminate duplicates W: 23 51.847 2.499 0.837 0.944 1.000 0.864 CB 1.668 23 residues pruned to eliminate duplicates X: 22 60.628 2.548 1.154 0.957 1.000 0.905 CB 1.655 22 residues pruned to eliminate duplicates Y: 13 29.499 2.284 0.625 0.887 1.000 0.917 CA 1.654 13 residues pruned to eliminate duplicates Z: 13 40.384 2.286 1.158 0.904 1.000 0.750 CA 1.682 13 residues pruned to eliminate duplicates Z: 24 57.074 2.487 1.114 0.920 0.957 0.739 CB 1.667 24 residues pruned to eliminate duplicates Z: 16 17.072 2.184 0.635 0.443 0.933 0.600 CB 1.403 16 residues pruned to eliminate duplicates Z: 8 14.207 2.149 1.321 0.581 0.714 0.714 CB 1.395 Z: 18 49.513 2.459 1.095 0.943 1.000 0.941 CB 1.615 18 residues pruned to eliminate duplicates Z: 12 33.297 2.432 0.783 0.895 0.909 0.909 CA 1.826 12 residues pruned to eliminate duplicates Z: 22 50.241 2.517 0.846 0.935 1.000 0.857 CB 1.644 22 residues pruned to eliminate duplicates Z: 22 40.560 2.419 0.831 0.939 0.905 0.857 CB 1.534 22 residues pruned to eliminate duplicates Z: 24 48.664 2.377 0.790 0.909 1.000 0.913 CB 1.692 24 residues pruned to eliminate duplicates Z: 61 68.302 2.414 0.983 0.693 0.917 0.650 CB 1.683 61 residues pruned to eliminate duplicates Z: 24 55.002 2.465 1.030 0.939 1.000 0.826 CB 1.592 24 residues pruned to eliminate duplicates Z: 15 35.843 2.159 0.979 0.910 1.000 0.714 CB 1.590 15 residues pruned to eliminate duplicates Z: 24 50.354 2.445 0.848 0.906 1.000 0.957 CB 1.653 24 residues pruned to eliminate duplicates Z: 7 11.316 2.090 -0.012 0.839 1.000 1.000 CA 1.671 7 residues pruned to eliminate duplicates Z: 24 55.893 2.434 1.005 0.936 1.000 0.913 CB 1.663 24 residues pruned to eliminate duplicates Z: 25 45.471 2.379 0.801 0.915 1.000 0.750 CB 1.532 25 residues pruned to eliminate duplicates Z: 69 58.401 2.339 0.902 0.556 0.941 0.662 CB 1.601 68 residues pruned to eliminate duplicates Z: 23 50.762 2.465 0.884 0.946 1.000 1.000 CB 1.611 23 residues pruned to eliminate duplicates Z: 51 56.917 2.430 0.924 0.549 0.940 0.700 CB 1.746 52 residues pruned to eliminate duplicates Z: 14 25.612 2.201 0.621 0.871 0.846 0.846 CB 1.716 14 residues pruned to eliminate duplicates Z: 14 40.828 2.208 1.021 0.944 1.000 0.462 CB 1.757 14 residues pruned to eliminate duplicates Z: 12 35.189 2.443 0.803 0.830 1.000 0.909 CA 1.811 12 residues pruned to eliminate duplicates Z: 15 29.096 2.139 1.026 0.866 0.929 0.786 CB 1.414 15 residues pruned to eliminate duplicates Z: 74 73.735 2.435 0.956 0.630 0.932 0.685 CB 1.723 74 residues pruned to eliminate duplicates Z: 17 21.946 2.161 0.555 0.590 0.938 0.562 CB 1.597 8 residues pruned to eliminate duplicates Z: 24 50.241 2.365 0.960 0.917 1.000 0.826 CB 1.595 24 residues pruned to eliminate duplicates Z: 11 14.161 2.135 0.394 0.619 0.800 0.500 CA 1.680 11 residues pruned to eliminate duplicates Z: 24 44.874 2.359 0.689 0.926 1.000 0.870 CB 1.646 24 residues pruned to eliminate duplicates Z: 13 31.897 2.265 0.771 0.868 1.000 0.917 CA 1.678 13 residues pruned to eliminate duplicates Z: 15 15.878 2.255 0.815 0.335 0.786 0.714 CB 1.579 15 residues pruned to eliminate duplicates Z: 61 71.446 2.470 0.918 0.699 0.933 0.750 CB 1.740 61 residues pruned to eliminate duplicates Z: 11 45.865 2.559 0.980 0.916 1.000 1.000 CB 2.021 11 residues pruned to eliminate duplicates Z: 16 25.822 2.073 0.461 0.911 1.000 1.000 CA 1.560 14 residues pruned to eliminate duplicates Z: 17 23.421 2.232 0.588 0.575 0.938 0.688 CB 1.639 17 residues pruned to eliminate duplicates Z: 24 48.645 2.327 0.930 0.913 1.000 0.826 CB 1.598 24 residues pruned to eliminate duplicates Z: 18 26.915 2.150 0.869 0.609 0.941 0.706 CB 1.556 17 residues pruned to eliminate duplicates Z: 73 75.995 2.459 0.992 0.630 0.931 0.639 CB 1.739 73 residues pruned to eliminate duplicates Z: 6 10.396 1.959 0.255 0.730 1.000 1.000 CB 1.537 6 residues pruned to eliminate duplicates Z: 11 12.701 1.945 0.521 0.748 0.700 0.500 CB 1.555 11 residues pruned to eliminate duplicates Z: 12 18.062 2.138 0.845 0.683 0.727 0.727 CA 1.605 12 residues pruned to eliminate duplicates Z: 58 64.171 2.342 0.951 0.665 0.947 0.667 CB 1.686 58 residues pruned to eliminate duplicates Z: 38 47.515 2.317 1.056 0.727 0.892 0.568 CB 1.499 38 residues pruned to eliminate duplicates Z: 9 8.804 1.679 0.858 0.335 0.875 0.625 C 1.365 Z: 13 35.804 2.320 0.931 0.885 1.000 0.917 CA 1.666 13 residues pruned to eliminate duplicates Z: 22 43.153 2.473 0.749 0.933 0.952 0.762 CB 1.596 22 residues pruned to eliminate duplicates Z: 14 13.812 2.021 0.342 0.498 0.923 0.615 CA 1.533 14 residues pruned to eliminate duplicates Z: 16 27.400 2.286 0.871 0.568 0.933 0.667 CB 1.659 16 residues pruned to eliminate duplicates Z: 16 31.713 2.091 0.971 0.894 1.000 0.733 CB 1.425 16 residues pruned to eliminate duplicates Z: 15 30.747 2.130 0.715 0.910 1.000 0.714 CA 1.595 15 residues pruned to eliminate duplicates Z: 17 18.787 2.271 0.913 0.334 0.750 0.562 CB 1.728 17 residues pruned to eliminate duplicates Z: 15 20.114 2.193 0.734 0.544 0.857 0.571 CB 1.579 15 residues pruned to eliminate duplicates Z: 17 24.693 2.213 0.731 0.580 0.938 0.688 CB 1.591 18 residues pruned to eliminate duplicates Z: 23 48.539 2.407 1.020 0.921 1.000 0.591 CB 1.498 23 residues pruned to eliminate duplicates Z: 7 7.762 1.772 0.445 0.784 1.000 0.833 CB 0.964 7 residues pruned to eliminate duplicates Z: 15 16.016 2.085 0.830 0.541 0.786 0.714 CB 1.371 15 residues pruned to eliminate duplicates Z: 7 7.209 1.890 0.774 0.373 0.667 0.333 CB 1.508 7 residues pruned to eliminate duplicates Z: 23 47.445 2.450 0.749 0.946 1.000 1.000 CB 1.632 23 residues pruned to eliminate duplicates Z: 12 25.151 2.547 0.488 0.607 1.000 0.818 CB 1.807 12 residues pruned to eliminate duplicates Z: 35 35.451 2.113 0.885 0.617 0.882 0.618 CB 1.550 43 residues pruned to eliminate duplicates Z: 24 44.060 2.379 0.781 0.906 1.000 0.870 CB 1.542 24 residues pruned to eliminate duplicates Z: 61 70.756 2.442 0.950 0.695 0.917 0.717 CB 1.752 61 residues pruned to eliminate duplicates Z: 24 58.286 2.391 1.186 0.951 1.000 0.783 CB 1.602 24 residues pruned to eliminate duplicates Z: 38 48.815 2.396 0.721 0.616 0.946 0.838 CB 1.844 38 residues pruned to eliminate duplicates Z: 15 31.567 2.150 0.741 0.917 1.000 0.929 CB 1.591 15 residues pruned to eliminate duplicates Z: 9 10.794 1.857 0.788 0.694 0.750 0.625 CB 1.283 9 residues pruned to eliminate duplicates Z: 24 46.581 2.403 0.691 0.941 1.000 0.957 CB 1.658 24 residues pruned to eliminate duplicates Z: 16 18.795 2.258 0.472 0.611 0.933 0.667 CB 1.407 17 residues pruned to eliminate duplicates Z: 16 25.161 2.273 0.687 0.596 0.933 0.600 CB 1.656 16 residues pruned to eliminate duplicates Z: 16 14.512 2.187 0.659 0.403 0.800 0.600 CB 1.429 16 residues pruned to eliminate duplicates Z: 13 41.841 2.237 1.167 0.937 1.000 0.500 CB 1.734 14 residues pruned to eliminate duplicates Z: 17 24.568 2.248 1.005 0.366 0.875 0.625 CB 1.799 17 residues pruned to eliminate duplicates Z: 50 57.998 2.433 0.940 0.531 0.939 0.653 CB 1.815 50 residues pruned to eliminate duplicates Z: 15 26.313 2.071 0.673 0.911 0.929 0.714 CB 1.550 14 residues pruned to eliminate duplicates Z: 54 58.315 2.374 0.943 0.526 0.962 0.717 CB 1.758 53 residues pruned to eliminate duplicates Z: 51 56.346 2.416 0.971 0.536 0.900 0.660 CB 1.794 51 residues pruned to eliminate duplicates Z: 61 69.523 2.442 0.866 0.681 0.950 0.750 CB 1.756 61 residues pruned to eliminate duplicates Z: 15 20.703 1.901 0.985 0.845 0.857 0.429 CB 1.271 15 residues pruned to eliminate duplicates Z: 16 26.875 2.134 0.777 0.746 0.933 0.933 CB 1.574 16 residues pruned to eliminate duplicates Z: 23 47.852 2.443 0.834 0.938 1.000 0.955 CB 1.584 23 residues pruned to eliminate duplicates Z: 13 40.071 2.245 1.090 0.941 1.000 0.750 CB 1.711 13 residues pruned to eliminate duplicates Z: 24 44.427 2.388 0.599 0.949 1.000 0.957 CB 1.674 24 residues pruned to eliminate duplicates Z: 18 22.665 2.160 0.578 0.552 0.941 0.706 CB 1.629 18 residues pruned to eliminate duplicates Z: 25 50.774 2.268 1.072 0.926 1.000 0.958 CB 1.547 25 residues pruned to eliminate duplicates Z: 18 27.028 2.101 0.809 0.665 0.941 0.647 CB 1.573 18 residues pruned to eliminate duplicates Z: 13 33.732 2.265 0.870 0.916 1.000 1.000 CA 1.623 13 residues pruned to eliminate duplicates Z: 12 14.881 1.749 0.798 0.860 0.909 0.636 CA 1.154 12 residues pruned to eliminate duplicates Z: 10 15.114 1.909 0.724 0.877 0.778 0.667 CB 1.430 10 residues pruned to eliminate duplicates Z: 24 44.662 2.364 0.797 0.893 0.957 0.826 CB 1.646 24 residues pruned to eliminate duplicates Z: 16 37.701 2.259 1.171 0.747 1.000 0.800 CB 1.592 16 residues pruned to eliminate duplicates Z: 20 34.826 2.132 1.128 0.762 0.895 0.579 CB 1.559 20 residues pruned to eliminate duplicates Z: 16 20.743 2.073 0.389 0.840 0.933 0.733 CB 1.488 16 residues pruned to eliminate duplicates Z: 24 44.083 2.377 0.996 0.899 0.913 0.739 CB 1.517 24 residues pruned to eliminate duplicates Z: 8 8.583 1.739 0.204 0.766 1.000 0.714 CA 1.224 8 residues pruned to eliminate duplicates Z: 15 30.436 2.412 0.762 0.846 1.000 0.857 CB 1.421 15 residues pruned to eliminate duplicates Z: 29 53.590 2.459 1.104 0.587 0.964 0.786 CB 1.868 29 residues pruned to eliminate duplicates Z: 27 42.563 2.441 0.814 0.597 0.962 0.885 CB 1.787 27 residues pruned to eliminate duplicates Z: 8 9.149 1.862 0.380 0.589 0.857 0.571 CB 1.443 8 residues pruned to eliminate duplicates Z: 17 18.824 2.123 0.486 0.526 0.938 0.438 CB 1.550 17 residues pruned to eliminate duplicates Z: 9 12.631 2.014 0.715 0.572 0.875 0.625 CA 1.379 9 residues pruned to eliminate duplicates Z: 9 18.080 2.064 0.736 0.690 0.875 0.875 CB 1.713 9 residues pruned to eliminate duplicates Z: 8 7.881 1.671 0.621 0.406 1.000 0.714 CA 1.214 8 residues pruned to eliminate duplicates Z: 16 38.680 2.409 0.861 0.818 1.000 0.933 CB 1.690 16 residues pruned to eliminate duplicates Z: 30 49.581 2.471 0.931 0.619 0.931 0.724 CB 1.851 30 residues pruned to eliminate duplicates Z: 7 16.817 2.259 1.016 0.555 0.833 0.500 CB 1.715 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 25 40.285 2.304 0.626 0.850 1.000 0.833 CB 1.626 25 residues pruned to eliminate duplicates Z: 61 74.641 2.464 0.993 0.694 0.933 0.800 CB 1.760 61 residues pruned to eliminate duplicates Z: 48 54.773 2.412 0.835 0.681 0.915 0.723 CB 1.670 48 residues pruned to eliminate duplicates Z: 74 71.623 2.426 0.927 0.623 0.918 0.712 CB 1.740 74 residues pruned to eliminate duplicates Z: 74 76.794 2.431 1.017 0.620 0.945 0.671 CB 1.732 74 residues pruned to eliminate duplicates Z: 60 73.223 2.487 0.946 0.706 0.915 0.729 CB 1.785 60 residues pruned to eliminate duplicates Z: 24 49.341 2.384 0.829 0.920 1.000 0.870 CB 1.662 24 residues pruned to eliminate duplicates Z: 69 64.395 2.375 0.950 0.623 0.912 0.618 CB 1.647 69 residues pruned to eliminate duplicates Z: 60 71.246 2.482 0.906 0.710 0.932 0.746 CB 1.739 60 residues pruned to eliminate duplicates Z: 19 47.353 2.462 1.032 0.897 1.000 0.944 CB 1.597 19 residues pruned to eliminate duplicates Z: 74 78.979 2.444 1.070 0.628 0.932 0.658 CB 1.738 74 residues pruned to eliminate duplicates Z: 73 78.491 2.454 1.008 0.651 0.931 0.694 CB 1.752 73 residues pruned to eliminate duplicates Z: 61 74.766 2.450 0.947 0.700 0.950 0.717 CB 1.776 61 residues pruned to eliminate duplicates Z: 74 78.109 2.454 1.048 0.630 0.918 0.658 CB 1.754 74 residues pruned to eliminate duplicates Z: 74 74.290 2.461 0.917 0.617 0.945 0.699 CB 1.746 74 residues pruned to eliminate duplicates Z: 65 65.675 2.380 0.901 0.637 0.938 0.703 CB 1.702 65 residues pruned to eliminate duplicates Z: 74 76.491 2.454 0.956 0.638 0.932 0.712 CB 1.759 74 residues pruned to eliminate duplicates Z: 74 75.115 2.453 0.960 0.622 0.918 0.685 CB 1.775 74 residues pruned to eliminate duplicates Z: 26 54.293 2.390 1.150 0.860 0.960 0.840 CB 1.618 26 residues pruned to eliminate duplicates Z: 73 76.604 2.467 1.020 0.634 0.917 0.722 CB 1.742 73 residues pruned to eliminate duplicates Z: 75 76.625 2.443 1.041 0.631 0.919 0.689 CB 1.719 75 residues pruned to eliminate duplicates Z: 60 77.294 2.480 1.010 0.718 0.949 0.661 CB 1.746 60 residues pruned to eliminate duplicates Z: 73 80.541 2.479 0.999 0.641 0.944 0.722 CB 1.778 73 residues pruned to eliminate duplicates Z: 54 51.905 2.406 0.855 0.475 0.906 0.623 CB 1.810 54 residues pruned to eliminate duplicates Z: 61 74.957 2.443 0.979 0.710 0.967 0.683 CB 1.712 61 residues pruned to eliminate duplicates Z: 63 69.619 2.431 0.930 0.699 0.903 0.758 CB 1.740 63 residues pruned to eliminate duplicates Z: 37 51.939 2.455 0.935 0.587 0.917 0.750 CB 1.829 37 residues pruned to eliminate duplicates Z: 62 77.403 2.429 1.102 0.686 0.934 0.721 CB 1.752 62 residues pruned to eliminate duplicates Z: 49 59.723 2.469 0.995 0.546 0.938 0.604 CB 1.785 49 residues pruned to eliminate duplicates Z: 39 51.484 2.379 0.940 0.622 0.921 0.684 CB 1.752 39 residues pruned to eliminate duplicates Z: 74 71.410 2.400 0.946 0.638 0.932 0.671 CB 1.689 74 residues pruned to eliminate duplicates Z: 46 57.568 2.418 0.963 0.575 0.933 0.667 CB 1.802 46 residues pruned to eliminate duplicates Z: 51 49.303 2.388 0.966 0.497 0.880 0.680 CB 1.692 51 residues pruned to eliminate duplicates Z: 51 49.744 2.430 0.754 0.530 0.900 0.720 CB 1.781 51 residues pruned to eliminate duplicates Z: 62 70.599 2.406 1.005 0.679 0.934 0.557 CB 1.701 62 residues pruned to eliminate duplicates Z: 43 48.490 2.342 0.871 0.576 0.952 0.595 CB 1.667 43 residues pruned to eliminate duplicates Z: 75 72.938 2.398 0.968 0.605 0.932 0.662 CB 1.745 75 residues pruned to eliminate duplicates Z: 41 43.756 2.353 0.750 0.572 0.875 0.600 CB 1.791 41 residues pruned to eliminate duplicates Z: 61 71.729 2.436 0.997 0.682 0.917 0.750 CB 1.756 61 residues pruned to eliminate duplicates Z: 23 43.967 2.453 1.000 0.648 0.909 0.591 CB 1.831 23 residues pruned to eliminate duplicates Z: 25 39.891 2.347 0.864 0.631 0.958 0.583 CB 1.718 25 residues pruned to eliminate duplicates Z: 75 78.287 2.441 1.004 0.621 0.946 0.622 CB 1.754 75 residues pruned to eliminate duplicates Z: 35 61.270 2.532 0.990 0.660 0.971 0.647 CB 1.853 35 residues pruned to eliminate duplicates Z: 36 53.106 2.519 0.848 0.616 0.943 0.686 CB 1.832 36 residues pruned to eliminate duplicates Z: 74 73.722 2.447 0.960 0.615 0.918 0.685 CB 1.757 74 residues pruned to eliminate duplicates Z: 51 46.889 2.270 0.843 0.564 0.880 0.640 CB 1.691 51 residues pruned to eliminate duplicates Z: 36 59.314 2.504 0.977 0.644 0.943 0.714 CB 1.878 36 residues pruned to eliminate duplicates Z: 42 45.342 2.334 0.851 0.554 0.902 0.659 CB 1.723 42 residues pruned to eliminate duplicates Z: 37 52.458 2.502 0.730 0.618 0.972 0.722 CB 1.859 37 residues pruned to eliminate duplicates Z: 50 54.964 2.456 0.843 0.531 0.939 0.694 CB 1.793 50 residues pruned to eliminate duplicates Z: 52 53.651 2.433 0.803 0.524 0.941 0.627 CB 1.776 52 residues pruned to eliminate duplicates Z: 75 72.706 2.399 0.920 0.625 0.932 0.716 CB 1.750 75 residues pruned to eliminate duplicates Z: 60 69.592 2.422 1.037 0.702 0.915 0.678 CB 1.669 60 residues pruned to eliminate duplicates Z: 24 33.579 2.265 0.833 0.534 0.913 0.652 CB 1.787 24 residues pruned to eliminate duplicates Z: 38 50.057 2.509 0.705 0.600 0.946 0.757 CB 1.848 38 residues pruned to eliminate duplicates Z: 64 72.377 2.416 1.017 0.663 0.921 0.730 CB 1.748 64 residues pruned to eliminate duplicates Z: 36 37.928 2.331 0.807 0.536 0.914 0.600 CB 1.607 36 residues pruned to eliminate duplicates Z: 17 17.906 2.306 0.928 0.372 0.750 0.625 CB 1.539 17 residues pruned to eliminate duplicates Z: 51 58.857 2.450 0.944 0.553 0.920 0.680 CB 1.803 51 residues pruned to eliminate duplicates Z: 18 17.453 2.191 0.799 0.339 0.824 0.529 CB 1.555 18 residues pruned to eliminate duplicates Z: 51 56.071 2.427 0.928 0.512 0.940 0.560 CB 1.783 51 residues pruned to eliminate duplicates Z: 17 24.722 2.191 1.040 0.338 1.000 0.625 CB 1.650 17 residues pruned to eliminate duplicates Z: 35 42.923 2.355 1.140 0.446 0.853 0.706 CB 1.810 35 residues pruned to eliminate duplicates Z: 17 20.591 2.269 0.848 0.368 0.812 0.625 CB 1.740 17 residues pruned to eliminate duplicates Z: 38 41.867 2.353 0.943 0.505 0.892 0.622 CB 1.680 38 residues pruned to eliminate duplicates Z: 50 59.394 2.455 0.963 0.559 0.939 0.755 CB 1.772 50 residues pruned to eliminate duplicates Z: 51 55.936 2.434 0.962 0.531 0.920 0.680 CB 1.745 51 residues pruned to eliminate duplicates Z: 19 16.973 2.093 0.902 0.317 0.833 0.667 CB 1.476 19 residues pruned to eliminate duplicates Z: 17 20.286 2.255 0.882 0.363 0.812 0.688 CB 1.704 17 residues pruned to eliminate duplicates Z: 75 74.465 2.440 0.987 0.617 0.932 0.743 CB 1.715 75 residues pruned to eliminate duplicates Z: 18 19.477 2.187 0.810 0.346 0.882 0.529 CB 1.599 18 residues pruned to eliminate duplicates Z: 73 71.485 2.360 1.070 0.578 0.944 0.653 CB 1.694 73 residues pruned to eliminate duplicates Z: 6 6.128 1.792 0.884 0.356 1.000 0.600 CA 0.948 6 residues pruned to eliminate duplicates Z: 17 25.747 2.226 0.765 0.576 0.938 0.750 CB 1.625 17 residues pruned to eliminate duplicates Z: 10 23.034 2.217 0.913 0.611 1.000 0.889 CB 1.629 10 residues pruned to eliminate duplicates Z: 11 14.139 2.158 0.534 0.494 0.900 0.900 CB 1.511 11 residues pruned to eliminate duplicates Z: 8 10.070 2.001 0.329 0.494 0.857 0.714 CA 1.680 7 residues pruned to eliminate duplicates Z: 15 30.424 2.112 0.811 0.881 1.000 0.857 CB 1.539 15 residues pruned to eliminate duplicates Z: 20 33.408 2.172 0.953 0.663 0.947 0.684 CB 1.639 20 residues pruned to eliminate duplicates Z: 21 34.717 2.125 0.938 0.693 0.950 0.750 CB 1.663 21 residues pruned to eliminate duplicates Z: 21 35.409 2.155 0.998 0.687 0.950 0.800 CB 1.631 21 residues pruned to eliminate duplicates Z: 20 34.504 2.196 0.960 0.661 0.947 0.737 CB 1.671 20 residues pruned to eliminate duplicates Z: 22 32.203 2.090 0.948 0.653 0.952 0.667 CB 1.572 22 residues pruned to eliminate duplicates Z: 21 29.434 2.123 0.737 0.696 0.950 0.700 CB 1.572 21 residues pruned to eliminate duplicates Z: 13 33.228 2.353 0.725 0.897 0.917 0.750 CB 1.845 13 residues pruned to eliminate duplicates Z: 20 34.514 2.164 0.916 0.687 1.000 0.737 CB 1.608 20 residues pruned to eliminate duplicates Z: 20 37.343 2.181 1.091 0.675 0.947 0.789 CB 1.687 20 residues pruned to eliminate duplicates Z: 21 35.991 2.160 1.082 0.680 0.950 0.750 CB 1.595 21 residues pruned to eliminate duplicates Z: 20 35.131 2.155 1.061 0.700 0.947 0.737 CB 1.596 20 residues pruned to eliminate duplicates Z: 20 37.968 2.186 1.055 0.664 1.000 0.737 CB 1.666 20 residues pruned to eliminate duplicates Z: 21 39.660 2.145 1.177 0.680 1.000 0.700 CB 1.610 21 residues pruned to eliminate duplicates Z: 20 41.730 2.218 1.154 0.781 0.947 0.632 CB 1.652 20 residues pruned to eliminate duplicates Z: 21 39.291 2.150 1.174 0.699 0.950 0.650 CB 1.650 21 residues pruned to eliminate duplicates 108 residues left after pruning, divided into chains as follows: A: 75 B: 24 C: 9 CC for partial structure against native data = 40.29 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.504, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.581, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.686, Connect. = 0.795 for dens.mod. cycle 3 = 0.300, Contrast = 0.695, Connect. = 0.799 for dens.mod. cycle 4 = 0.300, Contrast = 0.707, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.711, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 0.717, Connect. = 0.807 for dens.mod. cycle 7 = 0.300, Contrast = 0.719, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.722, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.722, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 823 peaks > 0.5 sigma used to seed fragment search Space for about 160 unique residues taking solvent into account 166 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 49.092 2.466 0.817 0.934 1.000 0.864 CB 1.629 B: 23 48.491 2.453 0.769 0.934 1.000 0.955 CB 1.661 23 residues pruned to eliminate duplicates C: 24 50.222 2.370 0.914 0.925 1.000 0.870 CB 1.620 23 residues pruned to eliminate duplicates D: 23 54.127 2.494 1.073 0.938 0.955 0.909 CB 1.626 23 residues pruned to eliminate duplicates E: 18 25.746 2.178 0.766 0.556 0.941 0.765 CB 1.633 F: 11 16.555 2.161 0.722 0.488 0.900 0.800 CB 1.582 12 residues pruned to eliminate duplicates G: 13 39.156 2.307 1.026 0.897 1.000 0.917 CB 1.732 H: 19 18.707 1.998 0.564 0.491 0.944 0.667 CB 1.508 19 residues pruned to eliminate duplicates I: 23 51.282 2.501 0.794 0.943 1.000 0.909 CB 1.689 23 residues pruned to eliminate duplicates J: 25 44.835 2.341 0.766 0.915 0.958 0.917 CB 1.633 25 residues pruned to eliminate duplicates K: 34 60.170 2.472 1.028 0.788 1.000 0.667 CB 1.622 25 residues pruned to eliminate duplicates L: 15 34.124 2.151 1.031 0.897 0.929 0.786 CB 1.609 M: 18 23.517 2.338 0.902 0.348 0.941 0.765 CB 1.607 N: 15 33.709 2.175 0.953 0.873 0.929 0.643 CA 1.663 15 residues pruned to eliminate duplicates O: 15 32.844 2.124 0.818 0.879 1.000 0.857 CB 1.649 15 residues pruned to eliminate duplicates P: 13 27.967 2.191 0.683 0.857 1.000 0.917 CB 1.613 13 residues pruned to eliminate duplicates Q: 23 56.379 2.454 1.095 0.939 1.000 0.636 CB 1.624 23 residues pruned to eliminate duplicates R: 24 47.259 2.374 0.797 0.924 1.000 0.826 CB 1.622 24 residues pruned to eliminate duplicates S: 39 48.956 2.407 0.876 0.620 0.921 0.711 CB 1.706 29 residues pruned to eliminate duplicates T: 12 42.320 2.408 1.125 0.895 1.000 0.909 CB 1.787 12 residues pruned to eliminate duplicates U: 24 45.858 2.386 0.759 0.906 0.957 0.870 CB 1.694 24 residues pruned to eliminate duplicates V: 23 64.539 2.528 1.212 0.941 1.000 0.909 CB 1.707 23 residues pruned to eliminate duplicates W: 15 33.274 2.147 0.834 0.894 1.000 0.786 CB 1.620 15 residues pruned to eliminate duplicates X: 27 42.958 2.447 0.631 0.825 0.962 0.808 CB 1.656 27 residues pruned to eliminate duplicates Y: 23 58.072 2.476 1.076 0.933 1.000 0.773 CB 1.681 23 residues pruned to eliminate duplicates Z: 13 29.370 2.245 0.639 0.891 1.000 0.750 CB 1.657 13 residues pruned to eliminate duplicates Z: 15 35.247 2.161 0.906 0.902 1.000 0.929 CB 1.631 15 residues pruned to eliminate duplicates Z: 12 38.991 2.382 0.945 0.906 1.000 0.909 CA 1.804 12 residues pruned to eliminate duplicates Z: 22 50.066 2.524 0.724 0.954 1.000 0.952 CB 1.726 22 residues pruned to eliminate duplicates Z: 23 44.360 2.463 0.700 0.907 0.955 0.864 CB 1.682 23 residues pruned to eliminate duplicates Z: 15 32.265 2.143 0.843 0.910 1.000 0.786 CB 1.549 15 residues pruned to eliminate duplicates Z: 23 45.575 2.443 0.683 0.916 1.000 0.864 CB 1.669 23 residues pruned to eliminate duplicates Z: 24 60.329 2.357 1.402 0.927 1.000 0.826 CB 1.557 24 residues pruned to eliminate duplicates Z: 12 31.663 2.387 0.627 0.887 1.000 0.909 CA 1.772 12 residues pruned to eliminate duplicates Z: 11 20.231 2.172 0.837 0.626 0.900 0.900 CB 1.582 11 residues pruned to eliminate duplicates Z: 15 28.183 2.127 0.624 0.906 1.000 0.929 CB 1.551 15 residues pruned to eliminate duplicates Z: 23 46.226 2.431 1.044 0.918 0.909 0.727 CB 1.539 23 residues pruned to eliminate duplicates Z: 12 29.814 2.455 0.734 0.817 0.909 0.727 CB 1.764 12 residues pruned to eliminate duplicates Z: 23 51.940 2.487 0.831 0.947 1.000 0.955 CB 1.680 23 residues pruned to eliminate duplicates Z: 24 47.606 2.429 0.846 0.859 0.957 0.913 CB 1.703 24 residues pruned to eliminate duplicates Z: 15 30.284 2.094 0.734 0.889 1.000 0.786 CB 1.605 15 residues pruned to eliminate duplicates Z: 50 51.257 2.383 0.946 0.506 0.898 0.612 CB 1.749 50 residues pruned to eliminate duplicates Z: 23 55.651 2.473 1.022 0.944 1.000 0.864 CB 1.644 23 residues pruned to eliminate duplicates Z: 74 77.931 2.457 0.981 0.645 0.918 0.658 CB 1.782 75 residues pruned to eliminate duplicates Z: 17 17.996 2.116 0.713 0.444 0.875 0.688 CB 1.502 17 residues pruned to eliminate duplicates Z: 6 11.930 2.038 0.248 0.782 1.000 0.800 CA 1.635 6 residues pruned to eliminate duplicates Z: 13 44.809 2.319 1.188 0.915 1.000 0.667 CB 1.801 14 residues pruned to eliminate duplicates Z: 13 24.621 2.263 0.549 0.828 0.917 0.750 CA 1.666 13 residues pruned to eliminate duplicates Z: 13 30.254 2.274 0.767 0.898 1.000 0.833 CA 1.554 13 residues pruned to eliminate duplicates Z: 11 46.003 2.513 1.056 0.929 1.000 1.000 CB 1.969 11 residues pruned to eliminate duplicates Z: 75 74.414 2.405 1.073 0.616 0.905 0.635 CB 1.717 75 residues pruned to eliminate duplicates Z: 10 16.077 1.668 1.009 0.762 0.889 0.333 CA 1.425 10 residues pruned to eliminate duplicates Z: 22 48.661 2.516 0.772 0.941 1.000 0.952 CB 1.652 22 residues pruned to eliminate duplicates Z: 62 71.619 2.411 1.040 0.710 0.934 0.623 CB 1.650 62 residues pruned to eliminate duplicates Z: 61 73.613 2.468 0.953 0.709 0.933 0.733 CB 1.748 61 residues pruned to eliminate duplicates Z: 61 71.130 2.428 1.040 0.702 0.883 0.617 CB 1.747 61 residues pruned to eliminate duplicates Z: 37 58.983 2.479 0.943 0.774 0.972 0.778 CB 1.648 36 residues pruned to eliminate duplicates Z: 23 58.504 2.448 1.156 0.946 1.000 0.773 CB 1.635 23 residues pruned to eliminate duplicates Z: 19 20.442 2.195 0.857 0.391 0.889 0.667 CB 1.492 19 residues pruned to eliminate duplicates Z: 6 12.668 2.112 0.424 0.817 1.000 1.000 CB 1.431 6 residues pruned to eliminate duplicates Z: 12 39.771 2.379 0.957 0.903 1.000 0.909 CA 1.836 12 residues pruned to eliminate duplicates Z: 14 30.662 2.180 0.766 0.863 1.000 0.769 CB 1.621 14 residues pruned to eliminate duplicates Z: 18 18.745 2.213 0.737 0.396 0.941 0.588 CB 1.403 18 residues pruned to eliminate duplicates Z: 8 15.094 2.050 0.404 0.838 1.000 0.857 CA 1.482 8 residues pruned to eliminate duplicates Z: 15 31.087 2.102 0.854 0.867 1.000 0.714 CB 1.559 15 residues pruned to eliminate duplicates Z: 17 20.375 2.070 0.645 0.563 0.875 0.562 CB 1.608 17 residues pruned to eliminate duplicates Z: 6 9.768 2.021 0.226 0.777 1.000 1.000 CB 1.381 6 residues pruned to eliminate duplicates Z: 6 14.682 2.306 0.756 0.449 1.000 0.600 CB 1.708 7 residues pruned to eliminate duplicates Z: 24 44.675 2.403 0.736 0.932 1.000 0.957 CB 1.559 24 residues pruned to eliminate duplicates Z: 16 16.285 1.959 0.687 0.504 0.933 0.667 CB 1.357 16 residues pruned to eliminate duplicates Z: 61 71.571 2.425 0.963 0.689 0.950 0.717 CB 1.718 61 residues pruned to eliminate duplicates Z: 14 30.617 2.191 0.670 0.927 1.000 0.769 CB 1.626 14 residues pruned to eliminate duplicates Z: 61 74.915 2.446 0.993 0.709 0.950 0.683 CB 1.728 61 residues pruned to eliminate duplicates Z: 16 22.381 2.079 0.663 0.582 0.933 0.800 CB 1.654 16 residues pruned to eliminate duplicates Z: 16 22.410 2.365 0.936 0.338 0.867 0.533 CB 1.740 16 residues pruned to eliminate duplicates Z: 12 21.144 2.063 0.859 0.698 0.909 0.545 CA 1.527 12 residues pruned to eliminate duplicates Z: 23 53.686 2.417 1.082 0.934 1.000 0.864 CB 1.586 24 residues pruned to eliminate duplicates Z: 19 19.749 1.826 1.004 0.599 0.889 0.667 CB 1.302 19 residues pruned to eliminate duplicates Z: 12 36.529 2.403 0.813 0.876 1.000 0.818 CA 1.837 12 residues pruned to eliminate duplicates Z: 18 22.866 2.277 0.873 0.428 1.000 0.824 CB 1.401 18 residues pruned to eliminate duplicates Z: 23 61.482 2.456 1.286 0.950 0.955 0.818 CB 1.687 23 residues pruned to eliminate duplicates Z: 10 14.704 2.060 0.891 0.591 0.778 0.556 CA 1.483 10 residues pruned to eliminate duplicates Z: 8 12.570 1.908 0.460 0.794 1.000 0.714 CA 1.318 8 residues pruned to eliminate duplicates Z: 20 23.146 2.221 0.810 0.387 0.895 0.632 CB 1.665 20 residues pruned to eliminate duplicates Z: 12 15.561 2.031 0.761 0.726 0.727 0.545 CB 1.471 12 residues pruned to eliminate duplicates Z: 25 51.290 2.468 1.038 0.861 0.917 0.708 CB 1.669 25 residues pruned to eliminate duplicates Z: 23 43.800 2.385 0.629 0.924 1.000 0.909 CB 1.687 23 residues pruned to eliminate duplicates Z: 8 10.101 1.898 0.656 0.578 0.857 0.857 CA 1.314 8 residues pruned to eliminate duplicates Z: 46 50.152 2.415 0.980 0.482 0.933 0.556 CB 1.706 46 residues pruned to eliminate duplicates Z: 38 58.022 2.483 0.875 0.640 0.946 0.730 CB 1.900 38 residues pruned to eliminate duplicates Z: 16 24.615 2.058 0.595 0.889 1.000 0.867 CB 1.393 16 residues pruned to eliminate duplicates Z: 23 50.474 2.448 0.799 0.931 1.000 0.909 CB 1.707 23 residues pruned to eliminate duplicates Z: 21 33.018 2.098 1.043 0.702 0.900 0.700 CB 1.593 21 residues pruned to eliminate duplicates Z: 13 17.969 2.101 0.311 0.873 0.917 0.917 CA 1.496 13 residues pruned to eliminate duplicates Z: 47 59.204 2.449 0.996 0.602 0.891 0.761 CB 1.818 47 residues pruned to eliminate duplicates Z: 17 20.529 2.056 0.666 0.572 0.938 0.688 CB 1.492 17 residues pruned to eliminate duplicates Z: 35 44.634 2.349 1.015 0.552 0.912 0.706 CB 1.685 35 residues pruned to eliminate duplicates Z: 36 38.883 2.395 0.745 0.471 0.886 0.686 CB 1.830 36 residues pruned to eliminate duplicates Z: 6 14.345 2.179 0.706 0.837 0.800 0.800 CB 1.614 6 residues pruned to eliminate duplicates Z: 6 7.996 1.829 0.477 0.655 1.000 0.800 CB 1.146 6 residues pruned to eliminate duplicates Z: 16 17.903 2.089 0.671 0.541 0.867 0.600 CB 1.467 16 residues pruned to eliminate duplicates Z: 72 74.063 2.448 0.900 0.645 0.944 0.732 CB 1.749 72 residues pruned to eliminate duplicates Z: 16 23.249 2.159 0.925 0.500 0.933 0.800 CB 1.548 16 residues pruned to eliminate duplicates Z: 12 14.847 1.942 0.734 0.530 1.000 0.727 CB 1.291 12 residues pruned to eliminate duplicates Z: 8 9.704 1.740 0.815 0.722 0.857 0.714 CA 1.109 8 residues pruned to eliminate duplicates Z: 33 40.552 2.333 0.740 0.582 0.969 0.750 CB 1.684 33 residues pruned to eliminate duplicates Z: 16 21.013 2.106 0.576 0.581 0.933 0.600 CB 1.620 16 residues pruned to eliminate duplicates Z: 9 11.347 1.899 0.423 0.573 1.000 0.750 CB 1.383 9 residues pruned to eliminate duplicates Z: 8 10.900 1.864 0.335 0.775 1.000 0.714 CA 1.298 8 residues pruned to eliminate duplicates Z: 15 24.774 1.951 1.028 0.842 0.857 0.643 CB 1.455 15 residues pruned to eliminate duplicates Z: 6 5.891 1.939 0.211 0.423 0.800 0.800 CB 1.519 5 residues pruned to eliminate duplicates Z: 7 16.236 1.882 0.858 0.836 1.000 0.667 CA 1.419 7 residues pruned to eliminate duplicates Z: 10 21.605 1.919 1.192 0.864 0.889 0.556 CB 1.412 10 residues pruned to eliminate duplicates Z: 15 23.981 2.008 0.864 0.830 0.929 0.429 CB 1.387 15 residues pruned to eliminate duplicates 6 1.534 1.456 0.388 0.294 0.600 0.600 CB 0.713 ? Z: 19 42.352 2.227 1.162 0.826 0.944 0.833 CB 1.655 14 residues pruned to eliminate duplicates Z: 19 33.343 2.247 0.706 0.790 0.944 0.833 CB 1.683 19 residues pruned to eliminate duplicates Z: 16 34.980 2.313 1.048 0.746 1.000 0.800 CB 1.530 16 residues pruned to eliminate duplicates Z: 6 9.634 1.945 0.339 0.765 1.000 1.000 CB 1.307 6 residues pruned to eliminate duplicates Z: 23 58.249 2.420 1.160 0.954 1.000 0.955 CB 1.634 23 residues pruned to eliminate duplicates Z: 15 23.245 2.221 0.630 0.638 0.929 0.714 CB 1.624 15 residues pruned to eliminate duplicates Z: 21 41.623 2.373 0.917 0.666 0.950 0.750 CB 1.847 21 residues pruned to eliminate duplicates Z: 9 11.804 2.079 0.564 0.653 1.000 0.500 CB 1.113 9 residues pruned to eliminate duplicates Z: 23 41.924 2.434 0.593 0.917 1.000 0.955 CB 1.626 23 residues pruned to eliminate duplicates Z: 10 18.308 2.485 0.591 0.543 0.889 0.667 CB 1.665 10 residues pruned to eliminate duplicates Z: 19 38.148 2.218 1.121 0.769 0.944 0.778 CB 1.595 19 residues pruned to eliminate duplicates Z: 25 36.402 2.254 0.832 0.855 0.958 0.667 CB 1.385 25 residues pruned to eliminate duplicates Z: 38 32.436 2.229 0.735 0.506 0.838 0.541 CB 1.636 38 residues pruned to eliminate duplicates Z: 21 32.345 2.122 0.987 0.687 0.950 0.750 CB 1.522 21 residues pruned to eliminate duplicates Z: 23 49.456 2.401 0.883 0.910 1.000 0.818 CB 1.654 23 residues pruned to eliminate duplicates Z: 41 55.289 2.498 0.867 0.569 0.950 0.750 CB 1.845 41 residues pruned to eliminate duplicates Z: 33 50.658 2.360 0.956 0.623 0.969 0.656 CB 1.783 33 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 61 71.033 2.471 0.893 0.690 0.933 0.750 CB 1.766 61 residues pruned to eliminate duplicates Z: 27 41.477 2.341 0.810 0.785 0.962 0.769 CB 1.554 27 residues pruned to eliminate duplicates Z: 60 74.154 2.494 0.945 0.703 0.932 0.712 CB 1.774 60 residues pruned to eliminate duplicates Z: 61 68.308 2.459 0.834 0.692 0.950 0.783 CB 1.726 61 residues pruned to eliminate duplicates Z: 64 61.222 2.384 0.865 0.641 0.905 0.746 CB 1.680 64 residues pruned to eliminate duplicates Z: 62 70.172 2.438 0.921 0.703 0.918 0.689 CB 1.736 62 residues pruned to eliminate duplicates Z: 60 67.817 2.484 0.834 0.695 0.915 0.678 CB 1.773 60 residues pruned to eliminate duplicates Z: 62 72.480 2.424 0.916 0.698 0.984 0.705 CB 1.696 62 residues pruned to eliminate duplicates Z: 61 79.652 2.497 0.964 0.706 0.967 0.717 CB 1.798 61 residues pruned to eliminate duplicates Z: 42 62.572 2.449 0.882 0.730 1.000 0.780 CB 1.725 42 residues pruned to eliminate duplicates Z: 73 75.656 2.484 0.891 0.648 0.931 0.736 CB 1.778 73 residues pruned to eliminate duplicates Z: 74 75.443 2.463 0.935 0.639 0.918 0.699 CB 1.772 74 residues pruned to eliminate duplicates Z: 62 68.002 2.440 0.921 0.675 0.918 0.672 CB 1.723 62 residues pruned to eliminate duplicates Z: 85 68.412 2.361 0.910 0.593 0.905 0.690 CB 1.673 81 residues pruned to eliminate duplicates Z: 23 57.360 2.501 1.104 0.935 1.000 0.864 CB 1.620 23 residues pruned to eliminate duplicates Z: 61 76.562 2.454 0.982 0.699 0.967 0.700 CB 1.753 61 residues pruned to eliminate duplicates Z: 74 78.301 2.456 0.984 0.641 0.945 0.658 CB 1.745 74 residues pruned to eliminate duplicates Z: 27 50.415 2.331 1.242 0.790 0.962 0.692 CB 1.525 27 residues pruned to eliminate duplicates Z: 67 73.422 2.435 1.001 0.641 0.924 0.712 CB 1.759 67 residues pruned to eliminate duplicates Z: 63 73.889 2.441 1.081 0.677 0.903 0.677 CB 1.737 63 residues pruned to eliminate duplicates Z: 69 72.773 2.453 1.052 0.651 0.897 0.603 CB 1.698 69 residues pruned to eliminate duplicates Z: 74 74.398 2.430 1.049 0.626 0.890 0.603 CB 1.744 74 residues pruned to eliminate duplicates Z: 61 71.871 2.453 0.954 0.693 0.933 0.700 CB 1.739 61 residues pruned to eliminate duplicates Z: 62 65.460 2.402 0.881 0.686 0.902 0.656 CB 1.735 62 residues pruned to eliminate duplicates Z: 40 44.646 2.355 0.759 0.576 0.897 0.641 CB 1.788 40 residues pruned to eliminate duplicates Z: 61 74.555 2.471 0.920 0.710 0.950 0.733 CB 1.765 61 residues pruned to eliminate duplicates Z: 38 50.981 2.437 0.861 0.604 0.946 0.622 CB 1.769 38 residues pruned to eliminate duplicates Z: 61 77.661 2.479 1.062 0.698 0.933 0.683 CB 1.754 61 residues pruned to eliminate duplicates Z: 75 72.591 2.423 0.915 0.630 0.932 0.662 CB 1.727 75 residues pruned to eliminate duplicates Z: 39 54.615 2.437 0.868 0.624 0.947 0.684 CB 1.828 39 residues pruned to eliminate duplicates Z: 60 75.694 2.493 0.916 0.710 0.966 0.729 CB 1.765 60 residues pruned to eliminate duplicates Z: 38 49.592 2.459 0.909 0.603 0.865 0.568 CB 1.821 38 residues pruned to eliminate duplicates Z: 38 50.283 2.430 0.774 0.609 0.973 0.703 CB 1.776 38 residues pruned to eliminate duplicates Z: 64 64.346 2.402 0.944 0.668 0.873 0.698 CB 1.702 64 residues pruned to eliminate duplicates Z: 64 67.535 2.421 0.945 0.658 0.889 0.635 CB 1.755 64 residues pruned to eliminate duplicates Z: 75 69.733 2.398 1.052 0.613 0.878 0.595 CB 1.685 75 residues pruned to eliminate duplicates Z: 61 78.811 2.458 1.073 0.697 0.950 0.633 CB 1.755 61 residues pruned to eliminate duplicates Z: 61 75.310 2.445 1.034 0.701 0.933 0.750 CB 1.745 61 residues pruned to eliminate duplicates Z: 64 68.074 2.401 0.963 0.660 0.937 0.683 CB 1.675 64 residues pruned to eliminate duplicates Z: 39 40.947 2.297 0.957 0.482 0.895 0.632 CB 1.682 39 residues pruned to eliminate duplicates Z: 74 75.239 2.441 0.948 0.630 0.945 0.726 CB 1.734 74 residues pruned to eliminate duplicates Z: 32 39.967 2.280 0.969 0.562 0.871 0.677 CB 1.728 32 residues pruned to eliminate duplicates Z: 23 41.354 2.415 0.917 0.625 0.909 0.591 CA 1.862 23 residues pruned to eliminate duplicates Z: 60 76.278 2.486 1.016 0.690 0.932 0.678 CB 1.785 60 residues pruned to eliminate duplicates Z: 37 41.472 2.406 0.924 0.469 0.861 0.667 CB 1.790 37 residues pruned to eliminate duplicates Z: 39 40.614 2.257 0.881 0.439 0.921 0.632 CB 1.793 39 residues pruned to eliminate duplicates Z: 24 49.210 2.453 1.126 0.605 0.957 0.739 CB 1.862 24 residues pruned to eliminate duplicates Z: 61 77.048 2.453 1.055 0.699 0.950 0.800 CB 1.732 61 residues pruned to eliminate duplicates Z: 22 35.749 2.318 0.932 0.622 0.905 0.762 CB 1.716 22 residues pruned to eliminate duplicates Z: 36 44.019 2.431 0.889 0.472 0.914 0.629 CB 1.824 36 residues pruned to eliminate duplicates Z: 37 46.470 2.432 0.969 0.481 0.917 0.722 CB 1.800 37 residues pruned to eliminate duplicates Z: 19 38.201 2.460 0.945 0.632 0.889 0.722 CA 1.869 19 residues pruned to eliminate duplicates Z: 74 76.321 2.435 1.057 0.611 0.918 0.712 CB 1.749 74 residues pruned to eliminate duplicates Z: 38 49.424 2.408 0.998 0.483 0.946 0.676 CB 1.816 38 residues pruned to eliminate duplicates Z: 27 41.698 2.372 0.861 0.577 0.962 0.692 CB 1.789 27 residues pruned to eliminate duplicates Z: 76 69.413 2.380 0.985 0.596 0.920 0.653 CB 1.683 76 residues pruned to eliminate duplicates Z: 74 75.278 2.477 0.871 0.638 0.959 0.753 CB 1.742 74 residues pruned to eliminate duplicates Z: 38 46.457 2.413 0.955 0.486 0.919 0.568 CB 1.788 38 residues pruned to eliminate duplicates Z: 34 48.487 2.470 0.967 0.568 0.879 0.606 CB 1.850 34 residues pruned to eliminate duplicates Z: 74 75.506 2.469 0.990 0.622 0.918 0.699 CB 1.746 74 residues pruned to eliminate duplicates Z: 18 19.896 2.198 0.801 0.312 0.882 0.471 CB 1.701 18 residues pruned to eliminate duplicates Z: 15 15.922 2.301 0.730 0.294 0.857 0.429 CB 1.570 15 residues pruned to eliminate duplicates Z: 18 22.718 2.278 0.793 0.373 0.941 0.588 CB 1.642 18 residues pruned to eliminate duplicates Z: 18 19.926 2.242 0.856 0.329 0.824 0.588 CB 1.701 18 residues pruned to eliminate duplicates Z: 39 48.100 2.417 0.924 0.528 0.921 0.632 CB 1.773 39 residues pruned to eliminate duplicates Z: 74 79.753 2.479 0.960 0.659 0.945 0.699 CB 1.754 74 residues pruned to eliminate duplicates Z: 22 17.968 2.166 0.760 0.366 0.857 0.571 CB 1.385 22 residues pruned to eliminate duplicates Z: 18 18.122 2.140 0.935 0.321 0.882 0.647 CB 1.466 18 residues pruned to eliminate duplicates Z: 19 23.849 2.231 0.865 0.367 1.000 0.667 CB 1.557 19 residues pruned to eliminate duplicates Z: 19 21.058 2.226 0.782 0.360 0.944 0.667 CB 1.541 19 residues pruned to eliminate duplicates Z: 53 51.115 2.442 0.890 0.491 0.885 0.692 CB 1.752 53 residues pruned to eliminate duplicates Z: 54 53.808 2.377 0.930 0.516 0.925 0.679 CB 1.716 54 residues pruned to eliminate duplicates Z: 75 77.435 2.471 0.985 0.630 0.932 0.716 CB 1.741 75 residues pruned to eliminate duplicates Z: 20 30.704 2.163 0.721 0.666 1.000 0.684 CB 1.623 20 residues pruned to eliminate duplicates Z: 35 39.336 2.289 0.889 0.500 0.912 0.647 CB 1.711 35 residues pruned to eliminate duplicates Z: 21 35.164 2.133 1.083 0.683 0.900 0.750 CB 1.661 21 residues pruned to eliminate duplicates Z: 21 34.211 2.153 1.001 0.665 0.950 0.850 CB 1.605 21 residues pruned to eliminate duplicates Z: 14 32.663 2.155 0.938 0.860 0.923 0.769 CB 1.728 14 residues pruned to eliminate duplicates Z: 21 35.142 2.140 1.119 0.671 0.950 0.550 CB 1.557 21 residues pruned to eliminate duplicates Z: 21 38.359 2.155 1.147 0.683 0.950 0.750 CB 1.649 21 residues pruned to eliminate duplicates Z: 21 36.604 2.163 1.003 0.686 1.000 0.650 CB 1.593 21 residues pruned to eliminate duplicates Z: 20 34.063 2.186 1.013 0.653 0.947 0.632 CB 1.625 20 residues pruned to eliminate duplicates Z: 21 35.474 2.126 1.042 0.678 1.000 0.600 CB 1.551 21 residues pruned to eliminate duplicates Z: 21 35.002 2.126 1.158 0.677 0.950 0.650 CB 1.526 21 residues pruned to eliminate duplicates Z: 21 35.745 2.142 1.100 0.670 0.950 0.650 CB 1.598 21 residues pruned to eliminate duplicates Z: 20 41.761 2.222 1.156 0.720 1.000 0.632 CB 1.639 20 residues pruned to eliminate duplicates Z: 18 34.915 2.096 1.041 0.722 1.000 0.529 CB 1.620 18 residues pruned to eliminate duplicates Z: 21 34.921 2.140 0.975 0.691 1.000 0.650 CB 1.551 21 residues pruned to eliminate duplicates Z: 9 7.670 1.446 0.659 0.540 0.875 0.875 C 1.243 9 residues pruned to eliminate duplicates Z: 8 5.533 1.821 0.653 0.367 0.714 0.571 CB 1.122 8 residues pruned to eliminate duplicates Z: 34 37.802 2.198 0.977 0.612 0.848 0.545 CB 1.605 35 residues pruned to eliminate duplicates Z: 6 3.306 1.264 0.819 0.486 0.800 0.400 O 0.815 6 residues pruned to eliminate duplicates Z: 19 21.502 2.117 0.689 0.503 0.889 0.556 CB 1.590 19 residues pruned to eliminate duplicates Z: 11 14.713 2.088 0.544 0.559 0.900 0.900 CA 1.515 11 residues pruned to eliminate duplicates Z: 11 16.085 2.153 0.658 0.477 0.900 0.700 CB 1.620 11 residues pruned to eliminate duplicates Z: 18 27.123 2.141 0.839 0.597 0.941 0.706 CB 1.618 18 residues pruned to eliminate duplicates Z: 47 37.064 2.117 0.864 0.551 0.848 0.565 CB 1.554 47 residues pruned to eliminate duplicates Z: 12 10.246 1.944 0.358 0.432 1.000 0.545 CB 1.255 12 residues pruned to eliminate duplicates Z: 6 7.026 1.852 0.431 0.434 0.800 0.600 N 1.588 6 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 112 CC for partial structure against native data = 42.45 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.498, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.572, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.676, Connect. = 0.794 for dens.mod. cycle 3 = 0.300, Contrast = 0.687, Connect. = 0.799 for dens.mod. cycle 4 = 0.300, Contrast = 0.700, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.706, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 0.712, Connect. = 0.807 for dens.mod. cycle 7 = 0.300, Contrast = 0.715, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 0.719, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.721, Connect. = 0.810 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.53 - 2.78 - 2.42 - 2.19 - 2.03 - 1.91 - 1.81 - 1.73 - 1.66 - 1.61 0.728 0.745 0.762 0.807 0.781 0.773 0.771 0.766 0.753 0.733 0.899 0.912 0.910 0.940 0.924 0.911 0.906 0.903 0.890 0.868 N 1985 2002 1975 2042 1992 1951 2071 2000 2091 1714 Estimated mean FOM = 0.762 Pseudo-free CC = 77.99 % Best trace (cycle 2 with CC 43.65%) was saved as ./2inb-1.6-parrot-noncs/2inb-1.6-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 2.2 - FFTs and peak-searches 6.1 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 481.5 - Tripeptide search 2931.6 - Chain tracing 0.0 - NCS analysis 5.1 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:02:39 Total time: 3427.02 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 57.47 Used memory is bytes: 3724424