null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:20:42 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: ./2ess-1.9-parrot-noncs/2ess-1.9-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ess-1.9-parrot-noncs/2ess-1.9-parrot-noncs.ins Phases from ./2ess-1.9-parrot-noncs/2ess-1.9-parrot-noncs.phi Native data from ./2ess-1.9-parrot-noncs/2ess-1.9-parrot-noncs.hkl Listing output to ./2ess-1.9-parrot-noncs/2ess-1.9-parrot-noncs.lst Phases output to ./2ess-1.9-parrot-noncs/2ess-1.9-parrot-noncs.phs Poly-Ala trace output to ./2ess-1.9-parrot-noncs/2ess-1.9-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 24679 Reflections read from file ./2ess-1.9-parrot-noncs/2ess-1.9-parrot-noncs.phi 24679 Reflections read from file ./2ess-1.9-parrot-noncs/2ess-1.9-parrot-noncs.hkl 24679 Unique data, highest resolution = 1.901 Angstroms Anisotropic scaling: intensities multiplied by 0.000050h^2 +0.000050k^2 -0.000088l^2 +0.000000kl +0.000000hl +0.000050hk 16 Reflections with d > 2.101 and 0 in range 2.101 > d > 1.901 added Density sharpening factor set to 0.90 Fourier grid = 256 x 256 x 18 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|> = 0.675 = 0.202, Contrast = 0.044, Connect. = 0.616 for dens.mod. cycle 1 = 0.224, Contrast = 0.191, Connect. = 0.685 for dens.mod. cycle 2 = 0.254, Contrast = 0.323, Connect. = 0.736 for dens.mod. cycle 3 = 0.275, Contrast = 0.403, Connect. = 0.756 for dens.mod. cycle 4 = 0.295, Contrast = 0.464, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.508, Connect. = 0.782 for dens.mod. cycle 6 = 0.300, Contrast = 0.551, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.584, Connect. = 0.801 for dens.mod. cycle 8 = 0.300, Contrast = 0.610, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 0.629, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1516 peaks > 0.5 sigma used to seed fragment search Space for about 340 unique residues taking solvent into account 335 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 36.053 2.183 1.101 0.881 1.000 0.700 CB 1.273 B: 11 23.785 1.902 0.840 0.883 1.000 0.900 C 1.555 C: 21 34.804 2.202 1.024 0.889 0.950 0.850 CB 1.323 21 residues pruned to eliminate duplicates D: 21 34.625 2.110 0.937 0.905 0.950 0.600 CB 1.420 21 residues pruned to eliminate duplicates E: 10 25.696 2.096 0.902 0.883 1.000 0.889 CB 1.554 11 residues pruned to eliminate duplicates F: 26 19.752 2.045 0.859 0.379 0.920 0.640 CB 1.285 G: 17 15.922 1.843 0.792 0.524 0.812 0.688 CB 1.449 H: 89 58.616 2.185 0.902 0.579 0.966 0.602 CB 1.442 57 residues pruned to eliminate duplicates I: 13 21.930 2.001 0.993 0.674 0.917 0.917 CA 1.475 12 residues pruned to eliminate duplicates J: 59 37.797 2.005 0.764 0.552 0.948 0.603 CB 1.407 59 residues pruned to eliminate duplicates K: 14 7.387 1.742 0.686 0.277 0.846 0.385 CB 1.061 L: 9 18.535 1.928 0.797 0.706 1.000 0.875 CB 1.568 M: 11 8.789 1.987 0.720 0.395 0.800 0.600 CB 1.136 N: 31 17.687 1.775 0.661 0.416 0.900 0.500 CB 1.328 9 residues pruned to eliminate duplicates O: 20 33.779 2.253 0.884 0.935 0.947 0.789 CB 1.344 20 residues pruned to eliminate duplicates P: 21 34.880 2.162 1.203 0.892 0.950 0.450 CB 1.238 21 residues pruned to eliminate duplicates Q: 14 17.342 1.862 0.979 0.590 0.846 0.615 CB 1.414 14 residues pruned to eliminate duplicates R: 21 39.751 2.223 0.983 0.908 1.000 0.850 CB 1.433 21 residues pruned to eliminate duplicates S: 22 35.614 2.129 1.068 0.906 0.952 0.429 CB 1.318 22 residues pruned to eliminate duplicates T: 12 10.634 1.998 0.585 0.401 0.818 0.545 CB 1.373 12 residues pruned to eliminate duplicates U: 98 63.747 2.170 1.035 0.594 0.948 0.557 CB 1.413 96 residues pruned to eliminate duplicates V: 14 23.901 2.072 1.092 0.651 0.923 0.692 CB 1.439 20 residues pruned to eliminate duplicates W: 102 58.014 2.158 0.995 0.582 0.921 0.614 CB 1.346 102 residues pruned to eliminate duplicates X: 14 14.980 2.007 0.585 0.549 0.923 0.615 CB 1.349 14 residues pruned to eliminate duplicates Y: 23 29.460 2.064 0.728 0.914 0.955 0.545 CB 1.304 23 residues pruned to eliminate duplicates Z: 33 29.177 2.090 0.855 0.487 0.969 0.656 CB 1.392 33 residues pruned to eliminate duplicates Z: 6 15.772 1.905 0.659 0.871 1.000 0.800 CA 1.627 Z: 12 10.133 1.799 0.838 0.609 0.727 0.636 CB 1.145 12 residues pruned to eliminate duplicates Z: 11 25.948 2.004 1.257 0.886 1.000 0.800 CB 1.309 11 residues pruned to eliminate duplicates Z: 21 34.721 2.184 1.311 0.893 0.900 0.500 CB 1.227 21 residues pruned to eliminate duplicates Z: 12 15.516 1.938 0.826 0.818 1.000 0.727 CB 1.002 12 residues pruned to eliminate duplicates Z: 21 44.688 2.249 0.970 0.944 1.000 0.800 CB 1.562 21 residues pruned to eliminate duplicates Z: 20 39.311 2.250 1.234 0.936 0.947 0.526 CB 1.319 20 residues pruned to eliminate duplicates Z: 22 27.965 2.074 0.514 0.924 1.000 0.857 CA 1.365 22 residues pruned to eliminate duplicates Z: 20 44.196 2.257 1.351 0.925 1.000 0.474 CB 1.340 20 residues pruned to eliminate duplicates Z: 7 6.168 1.703 0.377 0.701 0.833 0.667 CB 1.073 Z: 22 19.666 1.911 0.778 0.564 0.952 0.667 CB 1.246 7 residues pruned to eliminate duplicates Z: 66 41.033 1.996 0.810 0.565 0.969 0.646 CB 1.364 118 residues pruned to eliminate duplicates Z: 12 3.191 1.571 0.423 0.246 0.545 0.273 CB 1.058 Z: 99 62.338 2.171 1.101 0.591 0.918 0.612 CB 1.378 99 residues pruned to eliminate duplicates Z: 14 17.638 1.927 0.691 0.893 0.846 0.846 CB 1.273 Z: 8 7.599 1.598 0.087 0.840 1.000 0.571 CA 1.234 7 residues pruned to eliminate duplicates Z: 13 26.374 1.978 0.984 0.745 1.000 0.917 CA 1.559 18 residues pruned to eliminate duplicates Z: 54 40.739 2.116 0.957 0.510 0.962 0.660 CB 1.390 54 residues pruned to eliminate duplicates Z: 7 9.791 1.782 0.895 0.672 0.833 0.833 O 1.212 12 residues pruned to eliminate duplicates Z: 81 50.439 2.103 0.886 0.555 0.925 0.613 CB 1.457 81 residues pruned to eliminate duplicates Z: 36 28.594 2.013 0.781 0.519 0.971 0.714 CB 1.362 36 residues pruned to eliminate duplicates Z: 47 31.433 1.983 0.653 0.582 0.935 0.587 CB 1.397 21 residues pruned to eliminate duplicates Z: 11 26.346 1.970 0.984 0.831 1.000 0.700 CA 1.602 10 residues pruned to eliminate duplicates Z: 6 2.951 1.427 0.394 0.608 0.600 0.400 CB 0.998 Z: 25 20.924 2.051 0.948 0.428 0.917 0.583 CB 1.257 25 residues pruned to eliminate duplicates Z: 12 17.713 2.009 1.020 0.588 0.909 0.727 CB 1.331 12 residues pruned to eliminate duplicates Z: 8 11.614 1.546 0.924 0.803 1.000 0.571 CA 1.132 8 residues pruned to eliminate duplicates Z: 41 24.994 1.961 0.789 0.538 0.850 0.650 CB 1.277 41 residues pruned to eliminate duplicates Z: 13 20.495 2.003 0.472 0.897 1.000 0.917 CB 1.437 13 residues pruned to eliminate duplicates Z: 7 14.646 1.802 0.764 0.820 1.000 0.833 CA 1.425 7 residues pruned to eliminate duplicates Z: 18 21.299 1.979 1.245 0.428 1.000 0.706 CB 1.253 18 residues pruned to eliminate duplicates Z: 27 15.593 2.008 0.604 0.377 0.885 0.538 CB 1.223 27 residues pruned to eliminate duplicates Z: 22 18.789 2.005 1.251 0.456 0.810 0.762 CB 1.174 22 residues pruned to eliminate duplicates Z: 8 11.546 1.673 0.670 0.819 1.000 0.857 CA 1.184 8 residues pruned to eliminate duplicates Z: 18 19.872 1.895 0.918 0.554 0.941 0.588 CB 1.336 14 residues pruned to eliminate duplicates Z: 12 12.463 1.771 0.624 0.537 0.909 0.818 CB 1.386 Z: 44 28.398 1.967 0.985 0.475 0.907 0.581 CB 1.255 45 residues pruned to eliminate duplicates Z: 14 17.071 1.946 0.400 0.897 0.923 0.769 CA 1.348 14 residues pruned to eliminate duplicates Z: 12 15.402 2.105 0.469 0.874 0.818 0.636 CB 1.336 12 residues pruned to eliminate duplicates Z: 13 17.171 1.949 0.886 0.609 0.833 0.500 CB 1.459 13 residues pruned to eliminate duplicates Z: 105 61.038 2.144 1.071 0.553 0.952 0.615 CB 1.344 105 residues pruned to eliminate duplicates Z: 12 6.791 1.916 0.347 0.417 0.818 0.455 CB 1.057 6 residues pruned to eliminate duplicates Z: 6 12.825 1.839 0.565 0.821 1.000 1.000 CB 1.510 6 residues pruned to eliminate duplicates Z: 19 15.402 1.900 0.556 0.499 0.889 0.611 CB 1.383 24 residues pruned to eliminate duplicates Z: 12 8.286 1.935 0.477 0.435 0.818 0.636 CB 1.143 11 residues pruned to eliminate duplicates Z: 65 45.854 2.166 0.882 0.614 0.938 0.484 CB 1.347 65 residues pruned to eliminate duplicates Z: 88 56.310 2.174 0.935 0.581 0.920 0.655 CB 1.443 88 residues pruned to eliminate duplicates Z: 46 17.969 1.943 0.566 0.382 0.800 0.444 CB 1.248 26 residues pruned to eliminate duplicates Z: 11 15.657 1.802 1.186 0.612 0.900 0.600 CB 1.255 11 residues pruned to eliminate duplicates Z: 11 7.670 1.909 0.512 0.324 0.900 0.500 CB 1.134 11 residues pruned to eliminate duplicates Z: 12 4.823 1.617 0.351 0.370 0.727 0.273 CB 1.053 12 residues pruned to eliminate duplicates Z: 23 29.971 2.095 0.515 0.879 1.000 0.864 CB 1.460 23 residues pruned to eliminate duplicates Z: 39 16.289 1.944 0.477 0.393 0.868 0.447 CB 1.186 39 residues pruned to eliminate duplicates Z: 26 22.437 1.913 0.721 0.562 0.920 0.640 CB 1.395 25 residues pruned to eliminate duplicates Z: 12 14.268 1.888 0.761 0.802 0.909 0.727 CB 1.093 12 residues pruned to eliminate duplicates Z: 20 21.559 2.047 0.740 0.576 0.895 0.632 CB 1.442 20 residues pruned to eliminate duplicates Z: 57 23.044 1.923 0.587 0.496 0.839 0.625 CB 1.207 57 residues pruned to eliminate duplicates Z: 11 20.913 2.021 0.690 0.902 1.000 0.800 CB 1.381 11 residues pruned to eliminate duplicates Z: 12 7.032 1.564 0.351 0.508 1.000 0.455 CB 0.996 9 residues pruned to eliminate duplicates Z: 35 11.291 1.810 0.342 0.356 0.735 0.412 CB 1.268 35 residues pruned to eliminate duplicates Z: 7 7.078 1.960 -0.030 0.788 0.833 0.667 CB 1.416 7 residues pruned to eliminate duplicates Z: 33 20.948 1.869 0.695 0.549 0.844 0.594 CB 1.321 44 residues pruned to eliminate duplicates Z: 11 12.305 2.024 0.829 0.341 0.900 0.500 CB 1.388 11 residues pruned to eliminate duplicates Z: 13 19.627 2.065 0.478 0.909 1.000 0.667 CB 1.317 13 residues pruned to eliminate duplicates Z: 27 21.386 2.037 0.731 0.423 1.000 0.731 CB 1.289 27 residues pruned to eliminate duplicates Z: 50 30.985 1.914 0.663 0.575 0.959 0.673 CB 1.349 50 residues pruned to eliminate duplicates Z: 25 24.095 2.115 0.925 0.529 0.958 0.625 CB 1.225 25 residues pruned to eliminate duplicates Z: 7 5.467 1.558 0.825 0.357 1.000 0.333 N 0.916 7 residues pruned to eliminate duplicates Z: 6 3.417 1.664 -0.094 0.577 1.000 0.600 CB 0.941 Z: 14 23.783 1.998 0.686 0.908 1.000 0.615 CB 1.390 14 residues pruned to eliminate duplicates Z: 22 32.384 2.145 0.829 0.884 0.905 0.857 CB 1.439 22 residues pruned to eliminate duplicates Z: 8 15.562 1.635 0.858 0.915 1.000 0.857 CA 1.368 8 residues pruned to eliminate duplicates Z: 12 12.992 1.997 0.187 0.882 0.909 0.818 CB 1.315 12 residues pruned to eliminate duplicates Z: 7 4.485 1.673 1.032 0.285 0.667 0.500 CB 1.029 7 residues pruned to eliminate duplicates Z: 8 4.944 1.774 -0.226 0.660 1.000 0.571 CB 1.173 Z: 14 18.190 1.938 0.533 0.837 0.923 0.769 CB 1.376 14 residues pruned to eliminate duplicates Z: 19 21.067 1.973 1.002 0.527 0.889 0.500 CB 1.376 19 residues pruned to eliminate duplicates Z: 12 23.577 1.984 1.037 0.692 1.000 0.909 CB 1.475 12 residues pruned to eliminate duplicates Z: 6 6.242 1.825 0.208 0.667 1.000 1.000 CB 1.085 Z: 90 55.324 2.132 1.026 0.575 0.933 0.629 CB 1.354 90 residues pruned to eliminate duplicates Z: 78 39.607 2.006 0.767 0.591 0.922 0.662 CB 1.266 130 residues pruned to eliminate duplicates Z: 22 21.368 2.000 0.963 0.453 0.952 0.524 CB 1.308 22 residues pruned to eliminate duplicates Z: 8 8.644 1.901 0.847 0.580 0.714 0.714 CB 1.207 8 residues pruned to eliminate duplicates Z: 21 17.836 1.801 0.792 0.634 0.850 0.700 CB 1.282 Z: 7 6.201 1.927 0.403 0.376 1.000 0.500 CB 1.068 Z: 89 51.959 2.155 0.860 0.565 0.932 0.636 CB 1.393 89 residues pruned to eliminate duplicates Z: 14 4.207 1.554 0.351 0.263 0.692 0.462 CB 1.051 Z: 118 52.069 2.034 0.842 0.561 0.932 0.547 CB 1.299 118 residues pruned to eliminate duplicates Z: 56 39.874 2.008 0.850 0.569 0.964 0.673 CB 1.405 56 residues pruned to eliminate duplicates Z: 13 13.334 1.890 0.077 0.893 1.000 1.000 CA 1.357 13 residues pruned to eliminate duplicates Z: 12 12.325 1.964 0.723 0.538 0.909 0.545 CB 1.163 7 residues pruned to eliminate duplicates Z: 11 14.256 1.894 1.185 0.666 0.900 0.800 CB 1.038 Z: 8 13.506 1.652 0.630 0.902 1.000 1.000 CA 1.352 8 residues pruned to eliminate duplicates Z: 25 19.893 2.043 0.840 0.443 0.958 0.750 CB 1.196 25 residues pruned to eliminate duplicates Z: 43 35.741 2.106 1.018 0.645 0.857 0.810 CB 1.322 54 residues pruned to eliminate duplicates Z: 8 14.712 1.777 0.945 0.781 1.000 1.000 CA 1.256 Z: 57 31.997 1.967 0.631 0.529 0.929 0.589 CB 1.395 57 residues pruned to eliminate duplicates Z: 9 18.894 2.081 0.672 0.885 1.000 1.000 CB 1.386 9 residues pruned to eliminate duplicates 6 1.237 1.479 0.038 0.331 0.800 0.600 CB 0.542 ? Z: 13 19.603 2.003 0.571 0.864 1.000 0.667 CB 1.318 13 residues pruned to eliminate duplicates Z: 20 18.491 1.913 1.049 0.586 0.789 0.684 CB 1.263 Z: 13 9.780 1.694 0.602 0.403 0.833 0.583 CB 1.384 7 residues pruned to eliminate duplicates Z: 9 7.204 1.777 -0.062 0.729 0.875 0.625 N 1.422 Z: 11 8.275 1.958 0.526 0.420 0.800 0.500 CB 1.189 11 residues pruned to eliminate duplicates Z: 14 6.221 1.835 0.407 0.365 0.615 0.308 CB 1.256 14 residues pruned to eliminate duplicates Z: 44 32.602 2.090 0.978 0.499 0.884 0.628 CB 1.362 44 residues pruned to eliminate duplicates Z: 6 4.843 1.671 1.051 0.435 0.800 0.800 CB 0.845 6 residues pruned to eliminate duplicates Z: 21 21.786 1.998 0.862 0.478 0.850 0.550 CA 1.576 21 residues pruned to eliminate duplicates Z: 7 10.496 1.937 0.195 0.837 1.000 0.667 CB 1.385 7 residues pruned to eliminate duplicates Z: 8 10.504 1.632 0.552 0.789 1.000 0.714 CA 1.216 8 residues pruned to eliminate duplicates Z: 83 61.135 2.191 1.112 0.624 0.915 0.634 CB 1.419 83 residues pruned to eliminate duplicates Z: 54 34.038 2.057 0.783 0.445 0.943 0.509 CB 1.430 54 residues pruned to eliminate duplicates Z: 6 3.641 1.788 -0.089 0.586 0.800 0.600 CB 1.151 5 residues pruned to eliminate duplicates Z: 55 32.461 1.954 0.769 0.550 0.907 0.611 CB 1.341 76 residues pruned to eliminate duplicates Z: 23 40.482 2.074 1.025 0.942 1.000 0.682 CB 1.425 23 residues pruned to eliminate duplicates Z: 24 18.548 1.832 0.833 0.582 0.870 0.609 CB 1.224 7 residues pruned to eliminate duplicates Z: 49 36.654 1.995 0.771 0.633 0.938 0.708 CB 1.409 49 residues pruned to eliminate duplicates Z: 46 32.752 1.963 0.745 0.616 0.978 0.622 CB 1.306 77 residues pruned to eliminate duplicates Z: 19 13.616 1.658 0.624 0.497 0.889 0.667 CB 1.344 Z: 72 55.417 2.182 1.056 0.607 0.958 0.563 CB 1.383 92 residues pruned to eliminate duplicates 6 0.855 1.396 -0.265 0.336 1.000 0.400 CA 0.446 ? Z: 46 44.928 2.148 0.866 0.654 0.978 0.689 CB 1.481 46 residues pruned to eliminate duplicates Z: 11 16.909 1.750 0.785 0.708 1.000 0.800 CB 1.417 11 residues pruned to eliminate duplicates Z: 9 2.265 1.428 0.545 0.186 0.625 0.250 CB 0.847 Z: 37 29.855 2.167 1.029 0.583 0.806 0.639 CB 1.297 37 residues pruned to eliminate duplicates Z: 56 38.171 2.106 1.085 0.530 0.855 0.545 CB 1.332 56 residues pruned to eliminate duplicates Z: 6 6.946 1.550 0.443 0.839 1.000 0.800 CA 1.037 6 residues pruned to eliminate duplicates Z: 8 8.121 1.641 0.156 0.772 1.000 0.714 CB 1.272 8 residues pruned to eliminate duplicates Z: 17 17.779 2.183 0.831 0.466 0.812 0.500 CB 1.417 17 residues pruned to eliminate duplicates Z: 74 43.090 2.041 0.955 0.525 0.863 0.630 CB 1.429 74 residues pruned to eliminate duplicates Z: 7 2.601 1.458 0.288 0.468 0.667 0.500 CB 0.876 Z: 15 16.028 1.816 0.620 0.865 0.857 0.643 CB 1.245 15 residues pruned to eliminate duplicates Z: 12 11.215 1.658 0.719 0.582 0.818 0.545 CB 1.341 14 residues pruned to eliminate duplicates Z: 7 6.970 1.616 1.082 0.687 0.667 0.333 CB 1.069 Z: 11 5.406 1.711 0.470 0.218 0.800 0.400 CB 1.184 11 residues pruned to eliminate duplicates Z: 12 5.772 1.752 -0.066 0.477 0.818 0.636 N 1.330 19 residues pruned to eliminate duplicates Z: 32 31.215 2.018 1.021 0.523 0.968 0.613 CB 1.388 32 residues pruned to eliminate duplicates Z: 8 6.620 1.615 0.870 0.447 0.857 0.714 CB 1.020 Z: 35 28.809 2.008 1.011 0.490 0.912 0.735 CB 1.355 35 residues pruned to eliminate duplicates Z: 7 15.261 1.914 0.665 0.785 1.000 0.833 CB 1.522 7 residues pruned to eliminate duplicates Z: 40 34.636 2.019 0.649 0.636 0.974 0.744 CB 1.506 40 residues pruned to eliminate duplicates Z: 9 8.958 1.923 0.833 0.766 0.875 0.500 CB 0.811 9 residues pruned to eliminate duplicates Z: 62 40.145 2.115 0.951 0.499 0.902 0.590 CB 1.383 62 residues pruned to eliminate duplicates Z: 16 10.420 1.791 0.430 0.508 0.933 0.600 CB 1.117 16 residues pruned to eliminate duplicates Z: 26 28.479 2.065 0.951 0.566 0.920 0.560 CB 1.442 26 residues pruned to eliminate duplicates Z: 6 5.337 1.564 0.351 0.427 1.000 0.600 CA 1.219 6 residues pruned to eliminate duplicates Z: 60 51.061 2.193 1.122 0.638 0.898 0.593 CB 1.397 60 residues pruned to eliminate duplicates 6 1.884 1.358 0.274 0.489 0.800 0.600 O 0.615 ? Z: 64 28.156 1.949 0.513 0.553 0.905 0.619 CB 1.262 64 residues pruned to eliminate duplicates Z: 18 9.701 1.841 0.238 0.421 0.882 0.353 CB 1.270 18 residues pruned to eliminate duplicates Z: 25 10.149 1.740 0.474 0.383 0.875 0.417 CB 1.046 25 residues pruned to eliminate duplicates Z: 17 5.370 1.538 0.287 0.461 0.750 0.375 CB 0.941 11 residues pruned to eliminate duplicates Z: 10 4.257 1.792 0.021 0.411 0.889 0.556 CB 0.958 10 residues pruned to eliminate duplicates Z: 6 6.333 2.000 0.110 0.765 0.800 0.400 CB 1.260 6 residues pruned to eliminate duplicates Z: 12 13.280 1.982 0.698 0.454 0.909 0.818 CB 1.371 12 residues pruned to eliminate duplicates Z: 7 4.774 1.434 0.665 0.392 0.833 0.500 C 1.098 Z: 11 8.376 1.912 0.619 0.495 0.800 0.600 CB 1.075 11 residues pruned to eliminate duplicates Z: 66 54.802 2.192 1.076 0.633 0.923 0.554 CB 1.428 66 residues pruned to eliminate duplicates Z: 50 33.586 1.986 0.728 0.566 0.939 0.633 CB 1.397 50 residues pruned to eliminate duplicates Z: 11 8.235 1.817 0.379 0.492 0.900 0.500 CB 1.164 11 residues pruned to eliminate duplicates Z: 13 10.902 1.766 0.554 0.452 0.833 0.500 CB 1.446 13 residues pruned to eliminate duplicates Z: 12 9.054 1.868 0.648 0.503 0.818 0.636 CB 1.080 12 residues pruned to eliminate duplicates Z: 12 6.659 1.919 0.427 0.397 0.818 0.636 CB 0.999 12 residues pruned to eliminate duplicates Z: 8 19.105 2.082 0.858 0.865 0.857 0.571 CA 1.595 8 residues pruned to eliminate duplicates Z: 9 12.900 1.716 0.740 0.591 1.000 0.375 CA 1.400 8 residues pruned to eliminate duplicates Z: 48 19.829 1.903 0.592 0.470 0.894 0.511 CB 1.101 48 residues pruned to eliminate duplicates Z: 26 24.172 2.003 1.070 0.464 0.960 0.840 CB 1.260 26 residues pruned to eliminate duplicates Z: 26 24.445 2.145 0.829 0.523 0.880 0.600 CB 1.385 26 residues pruned to eliminate duplicates Z: 6 4.780 1.457 0.685 0.648 1.000 0.800 CB 0.759 Z: 65 43.163 2.109 0.799 0.539 0.953 0.594 CB 1.436 65 residues pruned to eliminate duplicates Z: 6 3.981 1.443 0.327 0.294 1.000 0.600 CA 1.170 Z: 17 10.717 1.798 0.385 0.372 0.938 0.500 CB 1.315 17 residues pruned to eliminate duplicates Z: 50 30.415 1.880 0.713 0.583 0.939 0.714 CB 1.327 50 residues pruned to eliminate duplicates Z: 14 16.068 2.053 0.505 0.548 0.923 0.692 CB 1.490 14 residues pruned to eliminate duplicates Z: 8 4.118 1.755 0.383 0.297 0.857 0.286 CB 0.939 5 residues pruned to eliminate duplicates Z: 10 15.455 1.674 0.874 0.752 1.000 0.667 CB 1.311 10 residues pruned to eliminate duplicates Z: 65 40.527 2.074 0.929 0.557 0.922 0.562 CB 1.299 29 residues pruned to eliminate duplicates Z: 55 23.361 1.933 0.510 0.492 0.907 0.481 CB 1.210 55 residues pruned to eliminate duplicates Z: 6 2.762 1.582 0.872 0.100 0.600 0.200 CB 1.158 Z: 13 15.493 1.963 0.178 0.918 1.000 0.917 CB 1.364 13 residues pruned to eliminate duplicates Z: 7 7.645 1.722 0.091 0.827 1.000 0.333 CB 1.252 7 residues pruned to eliminate duplicates 7 1.987 1.354 0.199 0.340 0.667 0.500 C 0.892 ? Z: 9 7.785 1.670 0.340 0.668 0.875 0.750 CA 1.204 9 residues pruned to eliminate duplicates Z: 36 31.416 2.104 0.920 0.602 0.971 0.514 CB 1.228 34 residues pruned to eliminate duplicates Z: 12 14.189 1.979 0.586 0.605 0.909 0.727 CB 1.356 12 residues pruned to eliminate duplicates Z: 21 8.630 1.719 0.567 0.460 0.800 0.500 CB 0.933 21 residues pruned to eliminate duplicates Z: 8 9.167 1.822 0.444 0.486 1.000 0.571 CA 1.336 8 residues pruned to eliminate duplicates 6 1.439 1.019 0.415 0.459 0.800 0.400 CA 0.581 ? Z: 8 11.635 1.611 0.815 0.721 1.000 0.857 CB 1.232 207 residues left after pruning, divided into chains as follows: A: 15 B: 13 C: 16 D: 163 CC for partial structure against native data = 37.35 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.493, Connect. = 0.777 for dens.mod. cycle 1 = 0.300, Contrast = 0.574, Connect. = 0.798 for dens.mod. cycle 2 = 0.300, Contrast = 0.694, Connect. = 0.821 for dens.mod. cycle 3 = 0.300, Contrast = 0.707, Connect. = 0.824 for dens.mod. cycle 4 = 0.300, Contrast = 0.721, Connect. = 0.825 for dens.mod. cycle 5 = 0.300, Contrast = 0.726, Connect. = 0.827 for dens.mod. cycle 6 = 0.300, Contrast = 0.732, Connect. = 0.828 for dens.mod. cycle 7 = 0.300, Contrast = 0.734, Connect. = 0.830 for dens.mod. cycle 8 = 0.300, Contrast = 0.736, Connect. = 0.830 for dens.mod. cycle 9 = 0.300, Contrast = 0.736, Connect. = 0.831 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1226 peaks > 0.5 sigma used to seed fragment search Space for about 340 unique residues taking solvent into account 294 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 43.235 2.223 1.185 0.887 0.909 0.682 CB 1.505 B: 122 84.128 2.316 1.053 0.581 0.926 0.636 CB 1.607 23 residues pruned to eliminate duplicates C: 21 38.638 2.334 0.895 0.908 0.900 0.800 CB 1.542 21 residues pruned to eliminate duplicates D: 98 84.259 2.387 1.133 0.598 0.928 0.660 CB 1.650 99 residues pruned to eliminate duplicates E: 123 76.763 2.285 1.024 0.545 0.926 0.615 CB 1.552 123 residues pruned to eliminate duplicates F: 117 90.844 2.352 1.053 0.600 0.974 0.698 CB 1.630 121 residues pruned to eliminate duplicates G: 120 75.116 2.306 0.959 0.531 0.933 0.555 CB 1.585 120 residues pruned to eliminate duplicates H: 21 43.455 2.373 1.161 0.907 0.950 0.800 CB 1.418 21 residues pruned to eliminate duplicates I: 105 78.346 2.346 0.979 0.564 0.962 0.663 CB 1.617 105 residues pruned to eliminate duplicates J: 20 10.420 1.815 0.563 0.360 0.842 0.579 CB 1.164 20 residues pruned to eliminate duplicates K: 13 28.965 2.277 0.548 0.910 1.000 0.750 CB 1.683 L: 21 44.619 2.377 1.325 0.890 0.900 0.600 CB 1.444 21 residues pruned to eliminate duplicates M: 121 80.207 2.306 1.018 0.556 0.933 0.575 CB 1.596 121 residues pruned to eliminate duplicates N: 20 51.991 2.482 1.319 0.913 0.947 0.789 CB 1.548 20 residues pruned to eliminate duplicates O: 14 31.378 2.250 0.746 0.888 1.000 0.615 CA 1.595 13 residues pruned to eliminate duplicates P: 23 46.132 2.310 1.169 0.901 0.909 0.682 CB 1.541 23 residues pruned to eliminate duplicates Q: 20 46.460 2.479 1.091 0.939 0.947 0.684 CB 1.509 20 residues pruned to eliminate duplicates R: 6 12.211 1.976 0.756 0.810 1.000 0.800 CA 1.202 S: 11 20.038 1.934 0.947 0.839 0.900 0.600 CB 1.396 11 residues pruned to eliminate duplicates T: 107 69.418 2.287 0.999 0.531 0.934 0.623 CB 1.532 107 residues pruned to eliminate duplicates U: 17 17.889 1.884 0.752 0.553 0.812 0.562 CB 1.582 V: 12 17.410 1.919 0.758 0.826 0.909 0.636 CA 1.290 12 residues pruned to eliminate duplicates W: 121 80.507 2.315 0.928 0.568 0.958 0.625 CB 1.609 121 residues pruned to eliminate duplicates X: 23 45.819 2.292 1.324 0.888 0.955 0.273 CB 1.384 23 residues pruned to eliminate duplicates Y: 14 22.547 2.225 0.479 0.855 0.923 0.769 CA 1.519 14 residues pruned to eliminate duplicates Z: 10 15.702 2.099 0.907 0.912 0.889 0.667 CB 1.042 10 residues pruned to eliminate duplicates Z: 10 22.894 2.140 0.753 0.818 1.000 0.667 CA 1.544 10 residues pruned to eliminate duplicates Z: 10 17.566 1.850 1.209 0.556 1.000 0.778 CB 1.357 Z: 6 14.291 2.145 0.832 0.823 0.800 0.400 CA 1.537 6 residues pruned to eliminate duplicates Z: 21 22.638 1.974 0.742 0.550 0.950 0.800 CB 1.475 21 residues pruned to eliminate duplicates Z: 26 20.130 1.843 0.694 0.504 0.920 0.680 CB 1.395 12 residues pruned to eliminate duplicates Z: 55 45.721 2.253 0.787 0.487 0.963 0.704 CB 1.625 55 residues pruned to eliminate duplicates Z: 20 51.778 2.462 1.199 0.945 1.000 0.526 CB 1.519 20 residues pruned to eliminate duplicates Z: 7 15.484 2.102 0.682 0.731 1.000 0.833 CB 1.453 Z: 10 25.069 2.092 1.047 0.828 1.000 0.778 CA 1.469 10 residues pruned to eliminate duplicates Z: 63 39.115 2.169 0.597 0.532 0.935 0.565 CB 1.485 20 residues pruned to eliminate duplicates Z: 22 47.091 2.336 1.282 0.920 0.952 0.429 CB 1.425 22 residues pruned to eliminate duplicates Z: 14 27.003 2.251 0.589 0.894 1.000 0.769 CA 1.502 14 residues pruned to eliminate duplicates Z: 56 47.542 2.237 0.896 0.500 0.927 0.691 CB 1.630 56 residues pruned to eliminate duplicates Z: 118 84.382 2.338 1.028 0.580 0.940 0.607 CB 1.620 118 residues pruned to eliminate duplicates Z: 105 79.725 2.349 0.995 0.587 0.952 0.692 CB 1.612 105 residues pruned to eliminate duplicates Z: 72 45.479 2.185 0.747 0.444 0.944 0.563 CB 1.587 72 residues pruned to eliminate duplicates Z: 35 28.254 1.983 0.959 0.525 0.912 0.647 CB 1.335 63 residues pruned to eliminate duplicates Z: 119 86.623 2.320 1.054 0.593 0.958 0.653 CB 1.599 119 residues pruned to eliminate duplicates Z: 76 59.269 2.309 0.854 0.518 0.933 0.547 CB 1.683 76 residues pruned to eliminate duplicates Z: 98 77.698 2.354 1.007 0.571 0.959 0.588 CB 1.626 98 residues pruned to eliminate duplicates Z: 83 77.736 2.352 1.100 0.614 0.963 0.646 CB 1.619 83 residues pruned to eliminate duplicates Z: 14 28.211 2.236 0.690 0.886 1.000 0.769 CA 1.494 14 residues pruned to eliminate duplicates Z: 14 30.240 2.249 0.952 0.898 0.923 0.846 CA 1.480 14 residues pruned to eliminate duplicates Z: 50 23.425 1.840 0.585 0.457 0.918 0.633 CB 1.305 21 residues pruned to eliminate duplicates Z: 13 12.453 1.875 0.824 0.453 0.833 0.583 CB 1.323 13 residues pruned to eliminate duplicates Z: 56 47.278 2.221 0.898 0.489 0.945 0.691 CB 1.618 56 residues pruned to eliminate duplicates Z: 89 42.831 2.118 0.594 0.515 0.932 0.648 CB 1.429 84 residues pruned to eliminate duplicates Z: 20 20.332 1.996 0.905 0.552 0.947 0.737 CB 1.231 20 residues pruned to eliminate duplicates Z: 119 85.398 2.333 1.039 0.566 0.949 0.636 CB 1.633 118 residues pruned to eliminate duplicates Z: 13 25.765 2.295 0.614 0.901 0.833 0.833 CA 1.719 13 residues pruned to eliminate duplicates Z: 13 28.438 2.293 0.662 0.902 0.917 0.667 CA 1.676 13 residues pruned to eliminate duplicates Z: 98 84.102 2.375 1.036 0.610 0.938 0.773 CB 1.696 98 residues pruned to eliminate duplicates Z: 68 65.208 2.356 1.026 0.623 0.925 0.672 CB 1.605 68 residues pruned to eliminate duplicates Z: 11 17.276 1.918 0.686 0.564 1.000 0.500 N 1.589 11 residues pruned to eliminate duplicates Z: 78 58.541 2.306 0.907 0.511 0.922 0.610 CB 1.627 78 residues pruned to eliminate duplicates Z: 6 5.234 2.079 -0.428 0.825 1.000 1.000 CB 1.486 Z: 118 79.864 2.305 1.014 0.564 0.923 0.573 CB 1.619 118 residues pruned to eliminate duplicates Z: 71 71.084 2.333 1.154 0.608 0.943 0.614 CB 1.619 71 residues pruned to eliminate duplicates Z: 21 56.016 2.461 1.347 0.945 0.950 0.650 CB 1.580 21 residues pruned to eliminate duplicates Z: 22 45.114 2.331 0.974 0.911 0.952 0.810 CB 1.592 22 residues pruned to eliminate duplicates Z: 118 86.502 2.347 1.038 0.594 0.940 0.692 CB 1.626 118 residues pruned to eliminate duplicates Z: 121 77.109 2.297 0.957 0.565 0.925 0.667 CB 1.590 121 residues pruned to eliminate duplicates Z: 126 83.105 2.280 1.050 0.576 0.936 0.624 CB 1.579 126 residues pruned to eliminate duplicates Z: 9 19.915 2.102 0.936 0.793 1.000 0.500 CB 1.338 9 residues pruned to eliminate duplicates Z: 54 51.974 2.323 0.952 0.491 0.906 0.755 CB 1.756 54 residues pruned to eliminate duplicates Z: 49 60.539 2.372 1.165 0.692 0.896 0.521 CB 1.594 49 residues pruned to eliminate duplicates Z: 55 39.903 2.106 0.863 0.572 0.926 0.648 CB 1.394 55 residues pruned to eliminate duplicates Z: 14 26.783 2.230 0.595 0.898 1.000 0.615 CA 1.494 14 residues pruned to eliminate duplicates Z: 93 44.266 2.081 0.652 0.510 0.913 0.576 CB 1.456 93 residues pruned to eliminate duplicates Z: 12 26.933 2.335 0.420 0.914 1.000 1.000 CA 1.732 12 residues pruned to eliminate duplicates Z: 55 45.743 2.096 0.862 0.601 1.000 0.648 CB 1.449 55 residues pruned to eliminate duplicates Z: 13 23.985 2.310 0.439 0.898 0.917 0.667 CA 1.625 13 residues pruned to eliminate duplicates Z: 20 24.285 1.964 0.914 0.542 0.895 0.632 CB 1.589 20 residues pruned to eliminate duplicates Z: 21 50.109 2.420 0.970 0.935 1.000 0.800 CB 1.638 21 residues pruned to eliminate duplicates Z: 13 10.317 1.870 0.135 0.597 0.917 0.667 CB 1.396 6 residues pruned to eliminate duplicates Z: 69 62.281 2.339 0.935 0.624 0.926 0.676 CB 1.603 69 residues pruned to eliminate duplicates Z: 14 11.972 1.803 0.805 0.507 0.846 0.615 CB 1.197 14 residues pruned to eliminate duplicates Z: 6 8.613 1.934 0.170 0.694 1.000 0.800 CB 1.425 Z: 8 9.561 1.722 0.148 0.856 1.000 0.857 CA 1.349 8 residues pruned to eliminate duplicates Z: 6 11.420 1.931 1.280 0.821 1.000 1.000 CB 0.878 Z: 126 89.344 2.319 1.053 0.591 0.968 0.672 CB 1.589 235 residues pruned to eliminate duplicates Z: 68 63.323 2.291 1.136 0.602 0.925 0.582 CB 1.550 68 residues pruned to eliminate duplicates Z: 91 44.656 2.098 0.686 0.518 0.922 0.533 CB 1.418 90 residues pruned to eliminate duplicates Z: 70 42.477 2.051 0.755 0.563 0.957 0.652 CB 1.397 70 residues pruned to eliminate duplicates Z: 15 28.057 2.127 0.697 0.881 1.000 0.714 CA 1.505 Z: 20 15.925 1.971 0.591 0.483 0.842 0.684 CB 1.407 Z: 7 3.297 1.617 0.348 0.249 0.833 0.500 N 0.989 Z: 124 81.277 2.280 1.045 0.566 0.935 0.626 CB 1.577 124 residues pruned to eliminate duplicates Z: 119 86.800 2.329 1.083 0.582 0.949 0.627 CB 1.605 119 residues pruned to eliminate duplicates Z: 21 23.949 1.990 0.941 0.527 0.850 0.600 CB 1.589 20 residues pruned to eliminate duplicates Z: 22 48.226 2.339 1.238 0.945 0.952 0.619 CB 1.460 22 residues pruned to eliminate duplicates Z: 119 80.490 2.322 0.959 0.562 0.949 0.627 CB 1.617 119 residues pruned to eliminate duplicates Z: 68 65.110 2.351 1.027 0.637 0.910 0.716 CB 1.612 68 residues pruned to eliminate duplicates Z: 14 16.064 1.756 0.797 0.607 1.000 0.692 CB 1.276 Z: 46 46.079 2.259 0.904 0.549 0.933 0.756 CB 1.631 46 residues pruned to eliminate duplicates Z: 118 80.795 2.320 0.903 0.580 0.966 0.701 CB 1.622 118 residues pruned to eliminate duplicates Z: 122 82.506 2.306 1.023 0.563 0.950 0.628 CB 1.592 122 residues pruned to eliminate duplicates Z: 125 81.444 2.271 0.978 0.562 0.952 0.621 CB 1.611 125 residues pruned to eliminate duplicates Z: 21 39.501 2.379 0.929 0.897 0.950 0.800 CB 1.450 21 residues pruned to eliminate duplicates Z: 73 40.625 2.157 0.687 0.499 0.889 0.583 CB 1.481 73 residues pruned to eliminate duplicates Z: 117 83.823 2.334 0.953 0.582 0.948 0.664 CB 1.663 117 residues pruned to eliminate duplicates Z: 77 39.550 2.107 0.563 0.512 0.934 0.579 CB 1.458 77 residues pruned to eliminate duplicates Z: 12 16.153 2.023 0.813 0.532 0.818 0.727 CB 1.572 12 residues pruned to eliminate duplicates Z: 10 10.577 2.036 -0.047 0.667 1.000 0.444 CB 1.557 Z: 67 74.165 2.367 1.184 0.635 0.955 0.591 CB 1.630 77 residues pruned to eliminate duplicates Z: 10 4.458 1.890 0.007 0.433 0.778 0.444 CB 1.075 Z: 56 41.216 2.228 0.773 0.480 0.909 0.636 CB 1.579 56 residues pruned to eliminate duplicates Z: 90 51.120 2.118 0.795 0.548 0.955 0.607 CB 1.423 26 residues pruned to eliminate duplicates Z: 6 4.594 1.705 0.103 0.772 1.000 0.600 CB 0.859 6 residues pruned to eliminate duplicates Z: 66 54.074 2.237 1.064 0.622 0.923 0.569 CB 1.403 79 residues pruned to eliminate duplicates Z: 16 14.359 1.941 0.749 0.412 0.733 0.467 CB 1.633 12 residues pruned to eliminate duplicates Z: 75 41.122 2.096 0.674 0.523 0.932 0.635 CB 1.428 75 residues pruned to eliminate duplicates Z: 13 9.256 1.984 0.428 0.414 0.833 0.583 CB 1.238 13 residues pruned to eliminate duplicates Z: 45 22.922 2.094 0.618 0.379 0.795 0.500 CB 1.460 45 residues pruned to eliminate duplicates Z: 61 61.987 2.333 1.101 0.655 0.900 0.633 CB 1.571 61 residues pruned to eliminate duplicates Z: 25 27.628 2.144 0.951 0.530 0.917 0.542 CB 1.427 25 residues pruned to eliminate duplicates Z: 120 77.553 2.290 0.975 0.560 0.941 0.622 CB 1.576 120 residues pruned to eliminate duplicates Z: 78 43.258 2.117 0.654 0.540 0.948 0.597 CB 1.428 78 residues pruned to eliminate duplicates Z: 22 41.951 2.324 0.889 0.922 0.905 0.762 CB 1.621 22 residues pruned to eliminate duplicates Z: 120 86.422 2.321 1.086 0.582 0.950 0.639 CB 1.594 120 residues pruned to eliminate duplicates Z: 35 21.084 1.908 0.664 0.434 0.882 0.618 CB 1.382 35 residues pruned to eliminate duplicates Z: 11 3.160 1.526 0.016 0.293 0.900 0.400 N 0.903 Z: 13 22.285 2.288 0.250 0.918 1.000 0.917 CA 1.586 13 residues pruned to eliminate duplicates Z: 54 36.201 2.033 0.759 0.566 0.962 0.604 CB 1.356 54 residues pruned to eliminate duplicates Z: 64 38.617 2.154 0.638 0.516 0.921 0.540 CB 1.474 64 residues pruned to eliminate duplicates Z: 61 60.135 2.315 1.101 0.652 0.900 0.533 CB 1.539 61 residues pruned to eliminate duplicates Z: 119 80.315 2.328 0.967 0.559 0.932 0.644 CB 1.636 119 residues pruned to eliminate duplicates Z: 12 16.662 2.216 0.818 0.428 0.818 0.636 CB 1.643 14 residues pruned to eliminate duplicates Z: 13 25.498 2.254 0.644 0.841 0.917 0.500 CB 1.616 13 residues pruned to eliminate duplicates Z: 55 62.746 2.388 1.090 0.654 0.907 0.667 CB 1.635 55 residues pruned to eliminate duplicates Z: 64 34.336 2.130 0.521 0.531 0.889 0.587 CB 1.457 64 residues pruned to eliminate duplicates Z: 87 39.829 2.084 0.632 0.505 0.907 0.558 CB 1.385 87 residues pruned to eliminate duplicates Z: 10 10.406 1.997 0.418 0.617 1.000 0.889 CB 1.097 Z: 8 12.705 1.851 0.661 0.671 1.000 0.857 CB 1.333 Z: 6 3.313 1.864 -0.016 0.369 1.000 0.600 CB 0.929 Z: 104 45.830 2.103 0.726 0.494 0.893 0.592 CB 1.402 110 residues pruned to eliminate duplicates Z: 6 5.898 1.509 0.186 0.780 1.000 1.000 CB 1.151 6 residues pruned to eliminate duplicates Z: 7 5.710 1.811 -0.234 0.709 0.833 0.833 CB 1.667 Z: 7 8.081 1.574 0.695 0.811 1.000 0.667 CB 0.943 6 residues pruned to eliminate duplicates Z: 9 4.438 1.926 -0.238 0.522 0.875 0.750 CB 1.196 9 residues pruned to eliminate duplicates Z: 72 36.026 2.069 0.743 0.401 0.887 0.563 CB 1.484 69 residues pruned to eliminate duplicates Z: 9 12.777 1.863 0.945 0.560 0.875 0.750 CB 1.344 9 residues pruned to eliminate duplicates Z: 12 14.636 1.907 0.724 0.502 0.909 0.727 CB 1.474 12 residues pruned to eliminate duplicates Z: 93 70.124 2.342 0.900 0.566 0.946 0.707 CB 1.629 93 residues pruned to eliminate duplicates Z: 28 17.333 2.050 0.458 0.411 0.852 0.519 CB 1.439 28 residues pruned to eliminate duplicates Z: 6 2.739 1.760 0.201 0.469 0.800 0.800 CB 0.748 Z: 36 28.111 1.944 0.742 0.603 0.971 0.714 CB 1.309 36 residues pruned to eliminate duplicates Z: 118 61.752 2.191 0.846 0.554 0.923 0.607 CB 1.450 231 residues pruned to eliminate duplicates Z: 9 8.483 1.924 0.152 0.530 1.000 0.500 CB 1.314 Z: 40 34.753 2.089 0.637 0.609 0.974 0.590 CB 1.506 Z: 97 49.220 2.107 0.738 0.510 0.938 0.635 CB 1.450 49 residues pruned to eliminate duplicates Z: 11 7.157 1.618 0.948 0.504 0.700 0.700 N 1.021 Z: 40 34.457 2.192 0.712 0.468 0.974 0.641 CB 1.558 40 residues pruned to eliminate duplicates Z: 31 18.043 2.134 0.588 0.406 0.767 0.400 CB 1.400 31 residues pruned to eliminate duplicates Z: 28 30.368 2.151 0.524 0.647 1.000 0.630 CB 1.554 28 residues pruned to eliminate duplicates Z: 121 76.484 2.288 0.925 0.563 0.942 0.700 CB 1.583 121 residues pruned to eliminate duplicates 7 1.672 1.697 -0.391 0.375 0.833 0.500 CB 0.907 ? Z: 32 18.159 2.052 0.415 0.386 0.935 0.581 CB 1.355 32 residues pruned to eliminate duplicates Z: 17 9.736 1.856 0.690 0.357 0.688 0.375 CB 1.317 17 residues pruned to eliminate duplicates Z: 62 62.073 2.317 1.124 0.629 0.918 0.623 CB 1.558 62 residues pruned to eliminate duplicates Z: 11 6.593 1.879 -0.035 0.522 0.800 0.500 CB 1.406 Z: 23 28.976 2.314 0.747 0.511 0.955 0.682 CA 1.584 23 residues pruned to eliminate duplicates Z: 20 41.846 2.472 0.768 0.920 1.000 0.895 CB 1.547 20 residues pruned to eliminate duplicates Z: 8 14.699 1.744 0.625 0.813 1.000 0.857 CA 1.493 8 residues pruned to eliminate duplicates Z: 7 9.455 1.723 0.275 0.800 1.000 0.500 CA 1.351 7 residues pruned to eliminate duplicates Z: 62 64.077 2.328 1.118 0.636 0.934 0.590 CB 1.567 62 residues pruned to eliminate duplicates Z: 8 5.118 1.740 -0.095 0.649 0.857 0.714 O 1.247 7 residues pruned to eliminate duplicates Z: 7 7.696 1.608 0.529 0.830 1.000 0.500 CA 0.960 7 residues pruned to eliminate duplicates Z: 23 10.410 1.582 0.528 0.311 0.955 0.500 CB 1.186 23 residues pruned to eliminate duplicates Z: 47 38.776 2.235 0.790 0.497 0.913 0.630 CB 1.569 47 residues pruned to eliminate duplicates Z: 52 52.817 2.258 1.119 0.656 0.922 0.608 CB 1.451 52 residues pruned to eliminate duplicates Z: 8 6.702 2.019 -0.144 0.589 1.000 0.571 CB 1.346 8 residues pruned to eliminate duplicates Z: 37 26.139 1.959 0.702 0.510 0.917 0.639 CB 1.412 37 residues pruned to eliminate duplicates Z: 6 6.165 1.958 -0.031 0.587 1.000 0.800 CB 1.336 Z: 19 25.183 2.070 0.788 0.600 1.000 0.667 CB 1.459 19 residues pruned to eliminate duplicates Z: 16 17.266 1.824 1.024 0.465 0.867 0.733 CB 1.444 16 residues pruned to eliminate duplicates Z: 34 21.370 2.194 0.391 0.425 0.909 0.545 CB 1.450 34 residues pruned to eliminate duplicates Z: 122 77.106 2.309 0.886 0.538 0.950 0.620 CB 1.631 118 residues pruned to eliminate duplicates Z: 134 64.509 2.160 0.854 0.575 0.917 0.511 CB 1.417 137 residues pruned to eliminate duplicates Z: 8 11.572 1.823 0.473 0.800 0.857 0.857 CA 1.462 8 residues pruned to eliminate duplicates Z: 7 5.214 1.505 0.582 0.359 0.833 0.500 CB 1.250 Z: 10 17.110 2.054 0.427 0.827 1.000 0.667 CA 1.467 10 residues pruned to eliminate duplicates Z: 6 6.869 1.572 0.749 0.644 0.800 0.800 CA 1.221 Z: 89 43.262 2.110 0.708 0.501 0.898 0.568 CB 1.424 89 residues pruned to eliminate duplicates Z: 10 5.804 1.705 0.154 0.374 1.000 0.556 CB 1.126 10 residues pruned to eliminate duplicates Z: 74 51.155 2.252 0.909 0.445 0.863 0.562 CB 1.707 74 residues pruned to eliminate duplicates Z: 14 14.837 1.925 0.656 0.491 0.846 0.538 CB 1.539 14 residues pruned to eliminate duplicates Z: 6 3.280 1.834 -0.124 0.538 0.800 0.400 CB 1.100 6 residues pruned to eliminate duplicates Z: 8 20.388 2.081 1.014 0.899 1.000 1.000 CB 1.314 Z: 106 72.035 2.330 0.877 0.545 0.952 0.657 CB 1.615 106 residues pruned to eliminate duplicates Z: 11 9.811 1.949 0.994 0.491 0.800 0.500 CB 1.007 Z: 8 4.551 1.831 -0.059 0.453 0.857 0.429 CB 1.222 8 residues pruned to eliminate duplicates Z: 16 14.187 1.902 0.129 0.623 0.933 0.600 C 1.627 24 residues pruned to eliminate duplicates Z: 11 11.850 1.902 0.303 0.603 1.000 0.600 CB 1.371 11 residues pruned to eliminate duplicates Z: 12 17.540 2.008 0.728 0.566 0.909 0.636 CA 1.573 Z: 24 45.312 2.165 1.297 0.884 0.957 0.783 CB 1.436 24 residues pruned to eliminate duplicates Z: 51 36.183 2.065 0.661 0.597 0.960 0.720 CB 1.416 51 residues pruned to eliminate duplicates Z: 10 14.511 1.926 0.707 0.650 1.000 0.889 CB 1.279 10 residues pruned to eliminate duplicates Z: 15 22.339 1.988 0.938 0.651 1.000 0.786 CB 1.347 15 residues pruned to eliminate duplicates Z: 72 61.811 2.269 1.034 0.614 0.944 0.592 CB 1.511 72 residues pruned to eliminate duplicates Z: 9 6.637 1.841 0.170 0.343 0.875 0.500 CA 1.477 9 residues pruned to eliminate duplicates Z: 34 35.591 2.226 0.994 0.546 0.909 0.667 CB 1.467 34 residues pruned to eliminate duplicates Z: 14 27.727 2.215 0.616 0.916 1.000 0.769 CA 1.517 14 residues pruned to eliminate duplicates Z: 82 66.308 2.331 0.966 0.554 0.951 0.654 CB 1.605 82 residues pruned to eliminate duplicates Z: 24 19.790 1.891 0.794 0.552 0.870 0.565 CB 1.330 24 residues pruned to eliminate duplicates Z: 102 79.122 2.368 0.964 0.552 0.960 0.693 CB 1.676 102 residues pruned to eliminate duplicates Z: 11 8.020 2.084 0.453 0.342 0.700 0.600 CB 1.420 11 residues pruned to eliminate duplicates Z: 8 6.086 1.695 0.267 0.410 1.000 0.571 CB 1.177 Using tripeptides from previous cycle as seeds Z: 6 3.458 1.297 0.235 0.362 1.000 0.600 N 1.120 6 residues pruned to eliminate duplicates Z: 12 11.265 1.829 0.598 0.529 0.909 0.545 CB 1.243 12 residues pruned to eliminate duplicates Z: 10 9.299 1.863 0.431 0.458 1.000 0.667 CB 1.213 10 residues pruned to eliminate duplicates Z: 136 67.631 2.160 0.872 0.573 0.933 0.630 CB 1.437 136 residues pruned to eliminate duplicates Z: 10 13.632 1.813 0.982 0.626 1.000 0.778 CB 1.123 10 residues pruned to eliminate duplicates Z: 13 13.122 1.687 0.828 0.439 0.917 0.583 CB 1.428 13 residues pruned to eliminate duplicates Z: 22 11.851 1.664 0.614 0.436 0.857 0.619 CB 1.200 28 residues pruned to eliminate duplicates Z: 6 7.038 1.662 0.703 0.445 1.000 0.200 CA 1.176 10 residues pruned to eliminate duplicates Z: 6 4.215 1.707 0.587 0.453 0.600 0.400 CB 1.217 6 residues pruned to eliminate duplicates Z: 12 15.097 2.076 0.733 0.362 0.909 0.636 CB 1.615 12 residues pruned to eliminate duplicates Z: 29 17.737 1.780 0.632 0.406 0.964 0.679 CB 1.320 28 residues pruned to eliminate duplicates Z: 6 12.044 1.946 0.802 0.425 1.000 0.600 C 1.660 6 residues pruned to eliminate duplicates Z: 13 17.927 2.077 0.836 0.447 0.917 0.750 CB 1.564 13 residues pruned to eliminate duplicates Z: 13 20.578 2.052 0.941 0.551 0.917 0.583 CB 1.548 12 residues pruned to eliminate duplicates Z: 7 9.129 1.537 0.907 0.490 1.000 0.667 N 1.285 7 residues pruned to eliminate duplicates Z: 11 29.248 2.264 1.089 0.611 1.000 0.800 CB 1.759 12 residues pruned to eliminate duplicates Z: 6 6.229 1.666 1.092 0.453 1.000 0.800 CA 0.839 6 residues pruned to eliminate duplicates Z: 12 10.278 2.049 0.805 0.412 0.727 0.636 CB 1.263 12 residues pruned to eliminate duplicates Z: 13 21.586 2.051 1.091 0.546 0.917 0.667 CB 1.515 12 residues pruned to eliminate duplicates Z: 6 7.901 1.611 0.544 0.805 0.800 0.800 CB 1.361 6 residues pruned to eliminate duplicates Z: 122 81.718 2.317 0.986 0.538 0.959 0.628 CB 1.623 122 residues pruned to eliminate duplicates Z: 121 78.216 2.324 0.883 0.564 0.942 0.683 CB 1.628 121 residues pruned to eliminate duplicates Z: 64 60.664 2.298 1.053 0.601 0.952 0.635 CB 1.545 64 residues pruned to eliminate duplicates Z: 108 71.691 2.332 0.916 0.537 0.935 0.626 CB 1.600 108 residues pruned to eliminate duplicates Z: 69 65.182 2.349 0.964 0.624 0.956 0.676 CB 1.595 69 residues pruned to eliminate duplicates Z: 121 79.839 2.318 0.931 0.562 0.958 0.658 CB 1.600 121 residues pruned to eliminate duplicates Z: 20 20.999 2.055 0.955 0.483 0.895 0.632 CB 1.363 20 residues pruned to eliminate duplicates Z: 102 72.490 2.341 0.877 0.544 0.960 0.634 CB 1.637 102 residues pruned to eliminate duplicates Z: 72 61.043 2.302 0.929 0.607 0.944 0.620 CB 1.561 72 residues pruned to eliminate duplicates Z: 119 82.839 2.336 0.988 0.565 0.949 0.686 CB 1.624 119 residues pruned to eliminate duplicates Z: 23 22.177 2.050 0.766 0.521 0.955 0.591 CB 1.341 23 residues pruned to eliminate duplicates Z: 118 80.974 2.337 0.938 0.575 0.932 0.667 CB 1.651 118 residues pruned to eliminate duplicates Z: 73 60.723 2.301 0.996 0.600 0.917 0.569 CB 1.545 73 residues pruned to eliminate duplicates Z: 56 50.545 2.246 1.044 0.625 0.909 0.600 CB 1.452 56 residues pruned to eliminate duplicates Z: 8 13.959 1.763 0.931 0.832 1.000 0.571 CA 1.164 8 residues pruned to eliminate duplicates Z: 39 25.211 2.154 0.632 0.401 0.868 0.526 CB 1.486 39 residues pruned to eliminate duplicates Z: 55 50.267 2.237 1.051 0.634 0.907 0.556 CB 1.448 55 residues pruned to eliminate duplicates Z: 136 63.349 2.162 0.784 0.549 0.933 0.556 CB 1.444 245 residues pruned to eliminate duplicates Z: 9 10.468 2.155 0.701 0.380 0.750 0.375 CA 1.530 Z: 6 2.943 1.596 0.581 0.205 0.800 0.400 CA 0.924 Z: 6 2.703 1.341 0.430 0.380 0.800 0.200 O 0.895 Z: 6 2.620 1.651 0.365 0.302 0.800 0.200 CA 0.810 Z: 6 4.757 1.642 0.351 0.459 1.000 0.400 CA 1.000 Z: 8 9.932 2.004 0.524 0.454 0.857 0.286 CA 1.504 Z: 7 10.598 1.965 0.843 0.443 1.000 0.333 CA 1.267 7 residues pruned to eliminate duplicates Z: 6 11.656 1.968 0.830 0.770 0.800 0.600 CA 1.425 6 residues pruned to eliminate duplicates Z: 67 36.942 2.169 0.549 0.523 0.909 0.530 CB 1.455 43 residues pruned to eliminate duplicates Z: 6 9.573 2.277 0.489 0.382 1.000 0.400 CA 1.432 6 residues pruned to eliminate duplicates Z: 90 43.555 2.108 0.620 0.512 0.933 0.652 CB 1.432 66 residues pruned to eliminate duplicates Z: 8 5.756 1.813 0.800 0.376 0.714 0.429 CB 1.066 8 residues pruned to eliminate duplicates Z: 91 41.738 2.090 0.623 0.519 0.922 0.622 CB 1.380 92 residues pruned to eliminate duplicates Z: 14 25.231 2.301 0.526 0.842 0.923 0.846 CA 1.609 14 residues pruned to eliminate duplicates Z: 40 33.163 2.116 0.735 0.611 0.897 0.590 CB 1.450 40 residues pruned to eliminate duplicates Z: 78 42.149 2.105 0.731 0.521 0.935 0.597 CB 1.380 78 residues pruned to eliminate duplicates Z: 25 29.427 2.147 0.655 0.693 0.958 0.750 CB 1.478 25 residues pruned to eliminate duplicates Z: 40 37.804 2.093 0.805 0.611 0.949 0.615 CB 1.520 40 residues pruned to eliminate duplicates Z: 90 47.808 2.131 0.736 0.516 0.944 0.607 CB 1.428 88 residues pruned to eliminate duplicates Z: 13 27.590 2.354 0.586 0.885 0.917 0.833 CA 1.680 13 residues pruned to eliminate duplicates Z: 33 38.169 2.191 0.741 0.665 1.000 0.656 CB 1.519 33 residues pruned to eliminate duplicates Z: 47 38.556 2.112 0.843 0.627 0.935 0.717 CB 1.386 47 residues pruned to eliminate duplicates Z: 39 39.730 2.117 0.745 0.605 1.000 0.579 CB 1.580 39 residues pruned to eliminate duplicates Z: 135 68.798 2.179 0.870 0.565 0.940 0.619 CB 1.457 225 residues pruned to eliminate duplicates Z: 75 46.063 2.161 0.711 0.529 0.946 0.622 CB 1.488 Z: 16 25.119 2.118 0.769 0.728 0.933 0.867 CA 1.511 16 residues pruned to eliminate duplicates Z: 39 32.063 2.026 0.739 0.623 0.974 0.658 CB 1.350 39 residues pruned to eliminate duplicates Z: 30 23.644 2.062 0.624 0.593 0.862 0.621 CB 1.391 30 residues pruned to eliminate duplicates Z: 90 45.276 2.100 0.700 0.516 0.944 0.607 CB 1.402 76 residues pruned to eliminate duplicates Z: 8 7.983 1.675 0.373 0.803 0.857 0.714 CB 1.175 8 residues pruned to eliminate duplicates Z: 27 21.614 2.083 0.575 0.533 0.885 0.615 CB 1.414 27 residues pruned to eliminate duplicates Z: 23 28.425 2.107 0.735 0.634 1.000 0.455 CB 1.461 23 residues pruned to eliminate duplicates Z: 99 72.762 2.355 0.918 0.557 0.929 0.653 CB 1.659 99 residues pruned to eliminate duplicates Z: 100 70.530 2.348 0.918 0.543 0.919 0.626 CB 1.641 100 residues pruned to eliminate duplicates Z: 101 66.094 2.330 0.871 0.527 0.900 0.630 CB 1.640 101 residues pruned to eliminate duplicates Z: 96 79.351 2.366 0.971 0.589 0.968 0.705 CB 1.656 96 residues pruned to eliminate duplicates Z: 100 66.399 2.300 0.946 0.548 0.909 0.606 CB 1.566 97 residues pruned to eliminate duplicates Z: 22 38.853 2.333 0.675 0.938 1.000 0.810 CB 1.509 22 residues pruned to eliminate duplicates Z: 121 79.226 2.331 0.976 0.556 0.925 0.675 CB 1.608 121 residues pruned to eliminate duplicates Z: 117 78.603 2.344 0.911 0.571 0.940 0.621 CB 1.618 117 residues pruned to eliminate duplicates Z: 124 78.215 2.302 0.968 0.548 0.927 0.610 CB 1.603 124 residues pruned to eliminate duplicates Z: 119 77.871 2.324 0.946 0.559 0.941 0.619 CB 1.591 119 residues pruned to eliminate duplicates Z: 118 81.730 2.343 0.925 0.570 0.949 0.632 CB 1.650 121 residues pruned to eliminate duplicates Z: 21 43.664 2.392 1.225 0.903 0.950 0.650 CB 1.376 21 residues pruned to eliminate duplicates Z: 70 62.080 2.322 1.012 0.610 0.928 0.623 CB 1.554 70 residues pruned to eliminate duplicates Z: 70 72.866 2.447 0.995 0.610 0.957 0.580 CB 1.693 70 residues pruned to eliminate duplicates Z: 103 72.826 2.345 0.932 0.559 0.931 0.549 CB 1.613 103 residues pruned to eliminate duplicates Z: 100 75.882 2.343 1.065 0.581 0.909 0.596 CB 1.605 100 residues pruned to eliminate duplicates Z: 117 76.399 2.348 0.918 0.556 0.914 0.526 CB 1.632 117 residues pruned to eliminate duplicates Z: 120 79.400 2.328 0.952 0.557 0.941 0.546 CB 1.609 120 residues pruned to eliminate duplicates Z: 101 72.525 2.324 0.935 0.559 0.940 0.600 CB 1.620 101 residues pruned to eliminate duplicates Z: 104 73.523 2.344 1.008 0.555 0.922 0.573 CB 1.582 104 residues pruned to eliminate duplicates Z: 86 75.851 2.390 0.994 0.566 0.976 0.529 CB 1.659 86 residues pruned to eliminate duplicates Z: 44 50.101 2.270 1.165 0.674 0.930 0.442 CB 1.423 44 residues pruned to eliminate duplicates Z: 51 57.049 2.380 1.203 0.608 0.900 0.540 CB 1.543 51 residues pruned to eliminate duplicates Z: 69 67.769 2.350 1.118 0.626 0.941 0.515 CB 1.559 69 residues pruned to eliminate duplicates Z: 120 79.265 2.326 0.998 0.556 0.941 0.613 CB 1.573 120 residues pruned to eliminate duplicates Z: 121 81.111 2.307 1.062 0.559 0.925 0.608 CB 1.589 121 residues pruned to eliminate duplicates Z: 69 68.848 2.339 1.141 0.614 0.941 0.544 CB 1.589 69 residues pruned to eliminate duplicates Z: 122 80.691 2.298 1.018 0.573 0.934 0.595 CB 1.578 122 residues pruned to eliminate duplicates Z: 118 78.441 2.319 0.944 0.550 0.957 0.598 CB 1.600 118 residues pruned to eliminate duplicates Z: 120 81.004 2.330 1.036 0.562 0.924 0.622 CB 1.595 118 residues pruned to eliminate duplicates Z: 10 21.457 2.118 0.903 0.843 1.000 0.778 CB 1.321 10 residues pruned to eliminate duplicates Z: 101 76.820 2.355 0.992 0.559 0.940 0.640 CB 1.645 101 residues pruned to eliminate duplicates Z: 69 68.243 2.342 1.199 0.614 0.926 0.559 CB 1.557 69 residues pruned to eliminate duplicates Z: 118 86.907 2.340 1.053 0.575 0.957 0.632 CB 1.625 120 residues pruned to eliminate duplicates Z: 12 22.801 2.214 1.387 0.626 0.727 0.273 CA 1.589 12 residues pruned to eliminate duplicates Z: 74 68.412 2.371 1.059 0.619 0.918 0.589 CB 1.597 74 residues pruned to eliminate duplicates Z: 6 9.576 1.796 1.211 0.354 1.000 0.400 CA 1.262 6 residues pruned to eliminate duplicates Z: 19 31.746 2.286 1.100 0.509 0.944 0.667 CA 1.636 19 residues pruned to eliminate duplicates Z: 69 66.666 2.332 1.092 0.620 0.941 0.632 CB 1.573 69 residues pruned to eliminate duplicates Z: 6 5.852 1.949 0.871 0.100 0.800 0.600 CA 1.495 6 residues pruned to eliminate duplicates Z: 118 77.122 2.338 0.964 0.541 0.923 0.607 CB 1.616 118 residues pruned to eliminate duplicates Z: 68 68.120 2.354 1.099 0.637 0.955 0.687 CB 1.550 68 residues pruned to eliminate duplicates Z: 112 75.461 2.336 0.982 0.551 0.910 0.550 CB 1.617 112 residues pruned to eliminate duplicates Z: 118 78.150 2.332 0.970 0.556 0.923 0.573 CB 1.614 118 residues pruned to eliminate duplicates Z: 100 72.751 2.352 0.981 0.555 0.899 0.606 CB 1.655 100 residues pruned to eliminate duplicates Z: 123 78.977 2.301 0.948 0.550 0.951 0.598 CB 1.597 123 residues pruned to eliminate duplicates Z: 78 67.419 2.327 1.064 0.595 0.909 0.558 CB 1.607 78 residues pruned to eliminate duplicates Z: 122 75.683 2.281 0.989 0.550 0.934 0.579 CB 1.546 119 residues pruned to eliminate duplicates Z: 6 4.649 1.874 0.129 0.399 1.000 1.000 CA 1.094 6 residues pruned to eliminate duplicates Z: 56 40.908 2.245 0.685 0.441 0.945 0.582 CB 1.639 56 residues pruned to eliminate duplicates Z: 64 51.454 2.290 0.880 0.454 0.921 0.635 CB 1.714 64 residues pruned to eliminate duplicates Z: 82 73.149 2.355 1.049 0.578 0.963 0.605 CB 1.622 82 residues pruned to eliminate duplicates Z: 72 66.907 2.388 1.094 0.578 0.915 0.620 CB 1.609 72 residues pruned to eliminate duplicates Z: 113 75.676 2.314 0.971 0.545 0.946 0.670 CB 1.585 116 residues pruned to eliminate duplicates Z: 6 6.978 1.699 0.590 0.404 1.000 0.400 CA 1.279 6 residues pruned to eliminate duplicates Z: 41 30.805 2.230 0.720 0.401 0.875 0.550 CB 1.612 41 residues pruned to eliminate duplicates Z: 118 83.325 2.340 1.032 0.565 0.940 0.658 CB 1.618 118 residues pruned to eliminate duplicates Z: 55 39.532 2.201 0.727 0.445 0.944 0.611 CB 1.587 55 residues pruned to eliminate duplicates Z: 119 80.867 2.322 0.963 0.562 0.966 0.669 CB 1.593 119 residues pruned to eliminate duplicates Z: 121 79.489 2.309 0.982 0.553 0.933 0.617 CB 1.613 121 residues pruned to eliminate duplicates Z: 124 81.040 2.287 1.047 0.557 0.935 0.667 CB 1.579 124 residues pruned to eliminate duplicates Z: 116 78.989 2.317 0.987 0.553 0.948 0.609 CB 1.603 116 residues pruned to eliminate duplicates Z: 101 81.717 2.359 1.030 0.572 0.980 0.620 CB 1.625 101 residues pruned to eliminate duplicates Z: 98 58.203 2.292 0.813 0.477 0.918 0.546 CB 1.587 98 residues pruned to eliminate duplicates Z: 15 6.781 1.923 0.635 0.115 0.786 0.429 CB 1.193 15 residues pruned to eliminate duplicates Z: 107 74.175 2.294 1.040 0.557 0.934 0.575 CB 1.559 196 residues pruned to eliminate duplicates Z: 124 87.840 2.314 1.038 0.572 0.967 0.683 CB 1.618 124 residues pruned to eliminate duplicates Z: 102 79.626 2.330 1.046 0.553 0.950 0.624 CB 1.662 102 residues pruned to eliminate duplicates Z: 99 79.826 2.371 1.062 0.569 0.918 0.663 CB 1.680 99 residues pruned to eliminate duplicates Z: 28 29.876 2.338 0.653 0.420 0.963 0.667 CB 1.679 28 residues pruned to eliminate duplicates Z: 54 44.453 2.268 0.824 0.472 0.925 0.660 CB 1.642 54 residues pruned to eliminate duplicates Z: 99 77.343 2.356 1.046 0.584 0.929 0.653 CB 1.609 99 residues pruned to eliminate duplicates Z: 122 85.125 2.320 1.035 0.584 0.942 0.686 CB 1.605 122 residues pruned to eliminate duplicates Z: 120 77.257 2.306 0.982 0.567 0.916 0.630 CB 1.585 120 residues pruned to eliminate duplicates Z: 124 80.395 2.284 1.026 0.563 0.935 0.659 CB 1.576 124 residues pruned to eliminate duplicates Z: 118 82.875 2.339 1.000 0.585 0.940 0.615 CB 1.605 118 residues pruned to eliminate duplicates Z: 6 2.359 1.504 0.917 0.318 0.600 0.600 CA 0.746 6 residues pruned to eliminate duplicates Z: 126 80.051 2.296 1.002 0.557 0.936 0.672 CB 1.575 126 residues pruned to eliminate duplicates Z: 97 84.858 2.396 1.083 0.595 0.938 0.667 CB 1.691 97 residues pruned to eliminate duplicates Z: 114 77.875 2.290 1.037 0.539 0.938 0.681 CB 1.611 114 residues pruned to eliminate duplicates Z: 34 32.430 2.110 0.857 0.509 0.939 0.545 CB 1.520 34 residues pruned to eliminate duplicates Z: 119 85.831 2.335 1.039 0.570 0.958 0.669 CB 1.620 119 residues pruned to eliminate duplicates Z: 8 3.714 1.630 0.545 0.260 0.714 0.143 CB 1.027 8 residues pruned to eliminate duplicates Z: 122 84.398 2.306 1.035 0.571 0.942 0.661 CB 1.621 122 residues pruned to eliminate duplicates Z: 120 78.757 2.329 0.996 0.562 0.916 0.630 CB 1.597 120 residues pruned to eliminate duplicates Z: 23 23.597 1.978 0.925 0.492 0.909 0.545 CB 1.465 23 residues pruned to eliminate duplicates Z: 139 82.201 2.295 0.952 0.546 0.942 0.667 CB 1.585 139 residues pruned to eliminate duplicates Z: 119 79.392 2.326 0.993 0.563 0.915 0.627 CB 1.619 119 residues pruned to eliminate duplicates Z: 125 84.218 2.314 1.014 0.574 0.944 0.685 CB 1.602 125 residues pruned to eliminate duplicates Z: 118 86.810 2.337 1.037 0.588 0.957 0.709 CB 1.618 118 residues pruned to eliminate duplicates Z: 67 58.112 2.309 0.845 0.530 0.955 0.727 CB 1.707 67 residues pruned to eliminate duplicates Z: 126 82.277 2.309 1.016 0.571 0.928 0.648 CB 1.590 118 residues pruned to eliminate duplicates Z: 7 8.641 1.767 0.741 0.416 1.000 0.500 CB 1.252 7 residues pruned to eliminate duplicates Z: 120 84.732 2.327 1.074 0.576 0.941 0.672 CB 1.589 120 residues pruned to eliminate duplicates Z: 19 27.323 2.072 1.007 0.576 0.944 0.778 CB 1.524 19 residues pruned to eliminate duplicates Z: 121 86.532 2.320 1.105 0.578 0.933 0.683 CB 1.608 121 residues pruned to eliminate duplicates Z: 120 86.536 2.327 1.060 0.576 0.941 0.689 CB 1.634 120 residues pruned to eliminate duplicates 158 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 11 D: 6 E: 127 CC for partial structure against native data = 30.55 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.538, Connect. = 0.766 for dens.mod. cycle 1 = 0.300, Contrast = 0.623, Connect. = 0.791 for dens.mod. cycle 2 = 0.300, Contrast = 0.729, Connect. = 0.817 for dens.mod. cycle 3 = 0.300, Contrast = 0.737, Connect. = 0.820 for dens.mod. cycle 4 = 0.300, Contrast = 0.745, Connect. = 0.823 for dens.mod. cycle 5 = 0.300, Contrast = 0.747, Connect. = 0.825 for dens.mod. cycle 6 = 0.300, Contrast = 0.749, Connect. = 0.827 for dens.mod. cycle 7 = 0.300, Contrast = 0.748, Connect. = 0.829 for dens.mod. cycle 8 = 0.300, Contrast = 0.748, Connect. = 0.830 for dens.mod. cycle 9 = 0.300, Contrast = 0.746, Connect. = 0.830 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1248 peaks > 0.5 sigma used to seed fragment search Space for about 340 unique residues taking solvent into account 280 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 24.326 2.240 0.995 0.626 0.833 0.750 CB 1.675 B: 131 85.502 2.336 0.996 0.567 0.923 0.608 CB 1.632 13 residues pruned to eliminate duplicates C: 117 91.606 2.422 1.031 0.597 0.940 0.629 CB 1.677 131 residues pruned to eliminate duplicates D: 118 80.596 2.370 0.968 0.530 0.949 0.615 CB 1.636 109 residues pruned to eliminate duplicates E: 21 59.039 2.505 1.208 0.927 1.000 0.800 CB 1.672 21 residues pruned to eliminate duplicates F: 22 38.664 2.352 0.740 0.902 0.905 0.762 CB 1.626 22 residues pruned to eliminate duplicates G: 24 47.726 2.231 1.123 0.922 0.913 0.739 CB 1.619 24 residues pruned to eliminate duplicates H: 22 51.412 2.374 1.256 0.896 0.952 0.857 CB 1.576 22 residues pruned to eliminate duplicates I: 11 17.549 2.065 0.502 0.838 1.000 0.700 CB 1.337 11 residues pruned to eliminate duplicates J: 24 44.989 2.255 1.043 0.918 0.913 0.696 CB 1.573 24 residues pruned to eliminate duplicates K: 11 22.033 2.012 0.907 0.788 1.000 0.700 CA 1.409 11 residues pruned to eliminate duplicates L: 128 84.679 2.364 0.975 0.557 0.937 0.646 CB 1.625 128 residues pruned to eliminate duplicates M: 10 29.702 2.222 1.140 0.866 1.000 0.778 CB 1.525 10 residues pruned to eliminate duplicates N: 12 16.629 1.877 0.994 0.823 0.909 0.545 CB 1.114 12 residues pruned to eliminate duplicates O: 117 84.894 2.400 0.947 0.574 0.940 0.638 CB 1.671 117 residues pruned to eliminate duplicates P: 118 78.196 2.380 0.924 0.565 0.906 0.598 CB 1.636 118 residues pruned to eliminate duplicates Q: 125 82.137 2.389 0.946 0.532 0.944 0.540 CB 1.629 125 residues pruned to eliminate duplicates R: 22 53.425 2.362 1.417 0.933 0.905 0.810 CB 1.575 22 residues pruned to eliminate duplicates S: 20 53.711 2.523 1.173 0.929 0.947 0.789 CB 1.661 20 residues pruned to eliminate duplicates T: 75 63.146 2.380 0.927 0.502 0.959 0.608 CB 1.665 75 residues pruned to eliminate duplicates U: 23 54.328 2.319 1.383 0.920 0.955 0.500 CB 1.546 23 residues pruned to eliminate duplicates V: 119 89.675 2.397 1.037 0.586 0.932 0.636 CB 1.670 119 residues pruned to eliminate duplicates W: 117 84.837 2.415 1.009 0.578 0.914 0.664 CB 1.649 117 residues pruned to eliminate duplicates X: 34 35.462 2.269 0.801 0.528 0.909 0.697 CB 1.617 34 residues pruned to eliminate duplicates Y: 125 88.345 2.402 0.979 0.577 0.919 0.637 CB 1.685 125 residues pruned to eliminate duplicates Z: 125 90.359 2.402 0.977 0.571 0.960 0.613 CB 1.663 125 residues pruned to eliminate duplicates Z: 106 82.088 2.408 1.007 0.565 0.924 0.581 CB 1.685 106 residues pruned to eliminate duplicates Z: 117 80.644 2.375 1.030 0.552 0.914 0.578 CB 1.616 117 residues pruned to eliminate duplicates Z: 23 51.522 2.327 1.171 0.921 0.955 0.864 CB 1.603 23 residues pruned to eliminate duplicates Z: 128 84.616 2.386 0.976 0.552 0.913 0.591 CB 1.657 128 residues pruned to eliminate duplicates Z: 6 8.656 2.163 0.218 0.756 0.800 0.400 CA 1.462 6 residues pruned to eliminate duplicates Z: 120 94.486 2.403 1.077 0.587 0.950 0.622 CB 1.682 119 residues pruned to eliminate duplicates Z: 106 84.058 2.404 0.997 0.584 0.943 0.629 CB 1.671 105 residues pruned to eliminate duplicates Z: 6 18.482 2.319 0.890 0.723 1.000 0.600 CB 1.541 6 residues pruned to eliminate duplicates Z: 118 87.853 2.406 1.009 0.567 0.940 0.607 CB 1.676 118 residues pruned to eliminate duplicates Z: 129 82.911 2.375 0.946 0.548 0.922 0.633 CB 1.641 129 residues pruned to eliminate duplicates Z: 9 15.778 2.190 0.813 0.751 0.875 0.500 CB 1.283 9 residues pruned to eliminate duplicates Z: 92 76.596 2.413 1.030 0.570 0.923 0.615 CB 1.659 92 residues pruned to eliminate duplicates Z: 82 86.218 2.481 1.079 0.627 0.951 0.593 CB 1.735 82 residues pruned to eliminate duplicates Z: 10 13.206 2.075 0.608 0.810 0.889 0.444 CB 1.132 10 residues pruned to eliminate duplicates Z: 22 51.359 2.383 1.307 0.898 0.905 0.762 CB 1.611 22 residues pruned to eliminate duplicates Z: 21 59.676 2.490 1.378 0.941 0.950 0.650 CB 1.647 21 residues pruned to eliminate duplicates Z: 23 45.399 2.303 0.983 0.922 0.955 0.864 CB 1.561 23 residues pruned to eliminate duplicates Z: 16 33.186 2.322 0.875 0.855 0.933 0.733 CB 1.557 16 residues pruned to eliminate duplicates Z: 90 40.680 1.982 0.794 0.534 0.910 0.629 CB 1.288 90 residues pruned to eliminate duplicates Z: 127 82.822 2.379 0.938 0.546 0.937 0.659 CB 1.634 127 residues pruned to eliminate duplicates Z: 10 4.520 1.917 -0.263 0.579 0.778 0.667 CB 1.271 Z: 21 54.483 2.454 1.105 0.935 1.000 0.900 CA 1.643 21 residues pruned to eliminate duplicates Z: 9 13.873 1.896 0.906 0.675 1.000 0.750 CB 1.155 Z: 9 11.208 2.014 0.839 0.368 0.750 0.625 CA 1.643 Z: 9 18.633 1.945 1.088 0.734 1.000 1.000 CB 1.315 9 residues pruned to eliminate duplicates Z: 54 41.178 2.072 0.785 0.619 0.981 0.698 CB 1.394 54 residues pruned to eliminate duplicates Z: 125 87.465 2.377 1.005 0.571 0.927 0.605 CB 1.659 125 residues pruned to eliminate duplicates Z: 117 89.571 2.421 0.937 0.585 0.966 0.716 CB 1.692 117 residues pruned to eliminate duplicates Z: 14 16.561 2.137 0.720 0.610 0.769 0.692 CB 1.464 14 residues pruned to eliminate duplicates Z: 13 23.244 2.007 0.763 0.874 1.000 0.833 CB 1.380 Z: 17 19.726 1.955 0.901 0.559 0.750 0.562 CA 1.670 9 residues pruned to eliminate duplicates Z: 126 85.048 2.385 0.887 0.575 0.944 0.584 CB 1.666 126 residues pruned to eliminate duplicates Z: 21 19.170 2.010 0.710 0.494 0.850 0.650 CB 1.476 21 residues pruned to eliminate duplicates Z: 20 21.247 1.902 0.794 0.537 0.895 0.632 CB 1.540 17 residues pruned to eliminate duplicates Z: 116 88.247 2.407 1.032 0.577 0.939 0.643 CB 1.664 116 residues pruned to eliminate duplicates Z: 11 18.091 1.876 0.695 0.635 1.000 0.900 CB 1.585 12 residues pruned to eliminate duplicates Z: 123 86.864 2.353 1.004 0.560 0.959 0.598 CB 1.641 123 residues pruned to eliminate duplicates Z: 21 49.148 2.465 0.863 0.924 1.000 0.850 CB 1.681 21 residues pruned to eliminate duplicates Z: 125 91.129 2.399 1.007 0.571 0.952 0.661 CB 1.668 125 residues pruned to eliminate duplicates Z: 7 8.463 2.099 0.257 0.645 0.833 0.667 CB 1.373 7 residues pruned to eliminate duplicates Z: 32 21.036 2.025 0.726 0.462 0.871 0.548 CB 1.290 32 residues pruned to eliminate duplicates Z: 91 38.001 1.977 0.693 0.525 0.922 0.589 CB 1.266 113 residues pruned to eliminate duplicates Z: 126 84.336 2.397 0.976 0.546 0.920 0.592 CB 1.655 126 residues pruned to eliminate duplicates Z: 7 14.340 2.089 0.875 0.759 0.833 0.667 CA 1.426 8 residues pruned to eliminate duplicates Z: 42 32.548 1.947 0.738 0.599 0.976 0.659 CB 1.402 Z: 6 8.326 1.679 0.130 0.866 1.000 0.800 CB 1.436 6 residues pruned to eliminate duplicates Z: 18 30.375 2.126 1.116 0.570 1.000 0.824 CB 1.530 20 residues pruned to eliminate duplicates Z: 51 32.611 1.922 0.738 0.623 0.960 0.740 CB 1.281 41 residues pruned to eliminate duplicates Z: 18 25.183 2.160 0.897 0.547 0.941 0.647 CB 1.513 18 residues pruned to eliminate duplicates Z: 13 18.304 1.993 0.420 0.877 1.000 0.750 CB 1.356 13 residues pruned to eliminate duplicates Z: 11 6.630 2.021 0.097 0.447 0.900 0.400 CB 1.110 Z: 57 60.813 2.406 0.874 0.517 0.964 0.696 CB 1.837 57 residues pruned to eliminate duplicates Z: 67 67.276 2.452 0.832 0.632 0.955 0.697 CB 1.706 67 residues pruned to eliminate duplicates Z: 72 64.026 2.360 0.980 0.603 0.915 0.563 CB 1.610 72 residues pruned to eliminate duplicates Z: 122 89.158 2.386 1.024 0.577 0.942 0.653 CB 1.654 122 residues pruned to eliminate duplicates Z: 20 21.388 1.945 0.837 0.522 0.895 0.632 CB 1.502 20 residues pruned to eliminate duplicates Z: 10 17.328 2.074 0.851 0.873 1.000 0.889 CB 1.096 10 residues pruned to eliminate duplicates Z: 34 33.951 2.186 0.871 0.521 0.879 0.667 CB 1.610 34 residues pruned to eliminate duplicates Z: 24 20.564 1.961 0.790 0.526 0.957 0.565 CB 1.245 24 residues pruned to eliminate duplicates Z: 6 10.847 1.938 0.503 0.808 1.000 1.000 CA 1.274 6 residues pruned to eliminate duplicates Z: 84 64.836 2.386 0.910 0.569 0.892 0.602 CB 1.639 84 residues pruned to eliminate duplicates Z: 91 36.005 1.985 0.611 0.516 0.911 0.544 CB 1.283 91 residues pruned to eliminate duplicates Z: 24 50.174 2.249 1.401 0.913 0.913 0.565 CB 1.502 24 residues pruned to eliminate duplicates Z: 71 59.791 2.322 0.940 0.612 0.943 0.500 CB 1.513 71 residues pruned to eliminate duplicates Z: 6 7.217 1.620 0.509 0.736 1.000 0.600 CB 1.068 6 residues pruned to eliminate duplicates Z: 12 7.378 1.961 -0.064 0.626 1.000 0.727 CB 1.076 11 residues pruned to eliminate duplicates Z: 11 7.358 1.977 0.052 0.591 0.900 0.600 CB 1.139 10 residues pruned to eliminate duplicates Z: 9 22.358 2.012 0.979 0.733 1.000 1.000 CB 1.609 9 residues pruned to eliminate duplicates Z: 14 15.510 1.884 0.359 0.891 1.000 0.923 CA 1.208 14 residues pruned to eliminate duplicates Z: 64 37.265 1.906 0.770 0.614 0.968 0.667 CB 1.290 70 residues pruned to eliminate duplicates Z: 74 37.840 1.986 0.660 0.551 0.945 0.644 CB 1.352 139 residues pruned to eliminate duplicates Z: 9 4.094 1.765 0.152 0.258 0.875 0.375 CB 1.073 9 residues pruned to eliminate duplicates Z: 126 83.887 2.369 0.988 0.558 0.936 0.568 CB 1.609 126 residues pruned to eliminate duplicates Z: 13 23.585 2.019 0.793 0.921 1.000 0.833 CA 1.323 Z: 7 5.289 1.518 0.706 0.825 0.833 0.667 CB 0.755 Z: 7 7.123 2.133 -0.402 0.863 1.000 0.833 N 1.673 Z: 70 66.738 2.379 1.091 0.611 0.884 0.551 CB 1.645 70 residues pruned to eliminate duplicates Z: 14 19.193 1.931 0.597 0.893 0.923 0.846 CA 1.342 14 residues pruned to eliminate duplicates Z: 13 21.929 2.230 0.689 0.666 0.833 0.750 CB 1.729 13 residues pruned to eliminate duplicates Z: 21 40.066 2.396 0.852 0.884 0.950 0.800 CB 1.536 21 residues pruned to eliminate duplicates Z: 7 8.097 1.883 0.251 0.581 0.833 0.500 CB 1.558 Z: 19 23.995 2.176 0.672 0.584 0.944 0.611 CB 1.519 19 residues pruned to eliminate duplicates Z: 82 31.423 1.966 0.616 0.485 0.852 0.543 CB 1.309 95 residues pruned to eliminate duplicates Z: 8 13.915 2.054 1.035 0.584 0.857 0.857 CB 1.354 Z: 21 46.518 2.401 0.927 0.926 0.950 0.900 CB 1.659 21 residues pruned to eliminate duplicates Z: 31 28.811 2.202 0.744 0.512 0.900 0.567 CB 1.505 31 residues pruned to eliminate duplicates Z: 128 79.306 2.366 0.941 0.547 0.913 0.622 CB 1.602 128 residues pruned to eliminate duplicates Z: 21 48.706 2.390 1.151 0.930 0.950 0.650 CB 1.560 21 residues pruned to eliminate duplicates Z: 13 23.373 2.029 0.876 0.881 0.917 0.833 CB 1.401 Z: 13 22.419 2.023 0.618 0.912 1.000 0.833 CA 1.401 13 residues pruned to eliminate duplicates Z: 23 12.059 1.776 0.431 0.387 0.864 0.591 CB 1.320 Z: 14 9.265 1.831 0.367 0.538 0.769 0.615 CB 1.286 Z: 21 58.205 2.517 1.267 0.924 0.950 0.800 CB 1.686 21 residues pruned to eliminate duplicates Z: 49 28.609 1.905 0.675 0.590 0.938 0.708 CB 1.265 15 residues pruned to eliminate duplicates Z: 34 16.987 1.837 0.435 0.429 0.909 0.545 CB 1.328 33 residues pruned to eliminate duplicates Z: 29 17.638 1.946 0.500 0.452 0.893 0.571 CB 1.344 7 residues pruned to eliminate duplicates Z: 115 86.662 2.414 0.943 0.572 0.947 0.632 CB 1.704 115 residues pruned to eliminate duplicates Z: 6 5.299 1.538 -0.038 0.807 1.000 0.800 CB 1.226 Z: 9 12.345 2.037 0.697 0.512 0.875 0.625 CA 1.426 9 residues pruned to eliminate duplicates Z: 18 13.436 1.984 0.393 0.539 0.941 0.588 CB 1.207 18 residues pruned to eliminate duplicates Z: 6 2.818 1.512 0.286 0.298 0.800 0.600 N 1.016 Z: 90 34.423 1.983 0.572 0.501 0.921 0.517 CB 1.269 119 residues pruned to eliminate duplicates Z: 60 53.535 2.300 0.946 0.526 0.932 0.695 CB 1.629 60 residues pruned to eliminate duplicates Z: 15 20.723 2.084 0.694 0.646 0.929 0.714 CB 1.474 15 residues pruned to eliminate duplicates Z: 19 19.512 2.055 0.803 0.567 0.889 0.722 CB 1.309 19 residues pruned to eliminate duplicates Z: 65 59.411 2.388 0.945 0.614 0.875 0.641 CB 1.640 65 residues pruned to eliminate duplicates Z: 30 41.505 2.261 0.960 0.576 0.966 0.621 CB 1.673 30 residues pruned to eliminate duplicates Z: 40 19.744 1.955 0.558 0.388 0.872 0.513 CB 1.341 40 residues pruned to eliminate duplicates Z: 20 11.974 1.881 0.314 0.480 0.947 0.421 CB 1.197 20 residues pruned to eliminate duplicates Z: 123 80.856 2.353 0.936 0.556 0.934 0.607 CB 1.628 123 residues pruned to eliminate duplicates Z: 51 38.132 2.180 0.688 0.451 0.940 0.640 CB 1.639 32 residues pruned to eliminate duplicates Z: 83 70.843 2.372 1.059 0.594 0.902 0.598 CB 1.622 83 residues pruned to eliminate duplicates Z: 7 2.969 1.582 0.660 0.252 0.833 0.667 N 0.737 Z: 9 20.152 2.093 0.952 0.841 0.875 0.625 CA 1.487 9 residues pruned to eliminate duplicates Z: 68 66.620 2.377 1.043 0.622 0.940 0.507 CB 1.589 68 residues pruned to eliminate duplicates Z: 14 18.401 1.974 0.639 0.811 0.923 0.692 CB 1.303 14 residues pruned to eliminate duplicates Z: 117 88.354 2.407 1.008 0.565 0.957 0.629 CB 1.666 96 residues pruned to eliminate duplicates Z: 91 38.407 1.971 0.683 0.522 0.911 0.611 CB 1.311 162 residues pruned to eliminate duplicates Z: 15 19.296 2.177 0.823 0.479 0.857 0.500 CA 1.549 15 residues pruned to eliminate duplicates Z: 21 22.386 1.950 0.702 0.617 0.950 0.600 CB 1.421 Z: 12 19.701 1.978 0.708 0.883 0.909 0.545 CA 1.399 Z: 6 5.966 1.975 -0.146 0.655 1.000 0.600 CB 1.370 5 residues pruned to eliminate duplicates Z: 29 18.669 1.946 0.602 0.627 0.857 0.536 CB 1.172 21 residues pruned to eliminate duplicates Z: 8 10.174 1.667 0.330 0.832 1.000 0.714 CA 1.301 8 residues pruned to eliminate duplicates Z: 11 9.814 1.758 0.503 0.452 1.000 0.700 CB 1.234 Z: 131 83.209 2.335 0.940 0.544 0.954 0.577 CB 1.617 131 residues pruned to eliminate duplicates Z: 40 34.020 1.981 0.784 0.643 1.000 0.692 CB 1.349 41 residues pruned to eliminate duplicates Z: 77 31.261 1.955 0.570 0.518 0.908 0.592 CB 1.263 117 residues pruned to eliminate duplicates Z: 10 5.866 1.708 0.507 0.357 0.778 0.444 CB 1.140 Z: 25 12.781 1.793 0.504 0.425 0.875 0.542 CB 1.196 Z: 10 6.627 1.576 0.470 0.465 0.889 0.444 CA 1.112 Z: 28 26.138 2.095 0.837 0.542 0.926 0.556 CB 1.354 28 residues pruned to eliminate duplicates Z: 19 54.364 2.486 1.155 0.942 1.000 0.944 CB 1.658 19 residues pruned to eliminate duplicates Z: 9 10.790 1.648 0.495 0.822 1.000 0.750 CA 1.172 Z: 108 81.313 2.374 0.945 0.556 0.953 0.636 CB 1.691 108 residues pruned to eliminate duplicates Z: 6 3.477 1.467 0.248 0.598 1.000 0.600 CB 0.773 Z: 23 45.768 2.307 0.912 0.928 1.000 0.909 CB 1.550 23 residues pruned to eliminate duplicates Z: 70 65.889 2.381 1.097 0.611 0.899 0.507 CB 1.592 70 residues pruned to eliminate duplicates Z: 12 21.849 2.054 0.813 0.910 1.000 0.727 CB 1.254 Z: 34 24.100 1.887 0.634 0.659 0.939 0.788 CB 1.250 25 residues pruned to eliminate duplicates Z: 14 15.589 1.873 0.564 0.523 1.000 0.538 CA 1.442 8 residues pruned to eliminate duplicates Z: 6 2.678 1.824 0.048 0.448 0.800 0.200 CB 0.826 Z: 26 22.930 2.045 0.705 0.538 0.920 0.680 CB 1.377 26 residues pruned to eliminate duplicates Z: 22 18.440 2.080 0.587 0.467 0.857 0.524 CB 1.470 48 residues pruned to eliminate duplicates Z: 9 11.610 1.632 0.484 0.871 1.000 0.875 CB 1.236 9 residues pruned to eliminate duplicates Z: 29 16.633 1.985 0.562 0.402 0.857 0.500 CB 1.312 6 1.663 1.565 0.208 0.367 0.400 0.400 N 1.134 ? Z: 49 34.414 1.984 0.744 0.627 0.979 0.729 CB 1.301 47 residues pruned to eliminate duplicates Z: 7 6.729 1.944 -0.204 0.698 1.000 0.500 O 1.482 Z: 7 6.273 1.818 0.109 0.816 1.000 0.833 CB 0.965 Z: 76 70.132 2.380 1.057 0.596 0.947 0.627 CB 1.594 76 residues pruned to eliminate duplicates Z: 7 10.470 1.670 0.368 0.884 1.000 0.667 CA 1.353 7 residues pruned to eliminate duplicates Z: 50 19.591 1.905 0.590 0.380 0.878 0.449 CB 1.197 128 residues pruned to eliminate duplicates Z: 9 4.217 1.636 0.232 0.448 0.750 0.625 CB 1.041 Z: 8 7.868 1.765 0.442 0.452 0.857 0.714 CA 1.431 Z: 14 11.963 1.939 0.448 0.475 1.000 0.308 CB 1.212 14 residues pruned to eliminate duplicates Z: 11 13.749 2.061 0.927 0.360 0.900 0.400 CB 1.414 Z: 13 21.317 2.008 0.600 0.897 1.000 0.833 CA 1.371 Z: 12 22.289 2.055 0.688 0.908 1.000 0.545 CA 1.375 13 residues pruned to eliminate duplicates Z: 92 32.263 1.935 0.656 0.468 0.890 0.582 CB 1.226 84 residues pruned to eliminate duplicates Z: 6 6.965 1.568 0.229 0.817 1.000 0.800 N 1.227 6 residues pruned to eliminate duplicates Z: 26 18.832 1.994 0.632 0.581 0.840 0.640 CB 1.274 26 residues pruned to eliminate duplicates Z: 35 41.187 2.414 0.946 0.481 0.853 0.529 CB 1.797 35 residues pruned to eliminate duplicates Z: 6 3.235 1.167 0.729 0.788 1.000 0.800 CB 0.556 Z: 6 5.211 1.969 -0.113 0.770 1.000 0.600 CB 1.051 6 residues pruned to eliminate duplicates Z: 63 31.036 1.965 0.660 0.564 0.919 0.581 CB 1.235 12 residues pruned to eliminate duplicates Z: 15 21.043 2.074 0.647 0.652 1.000 0.786 CB 1.428 15 residues pruned to eliminate duplicates Z: 59 24.480 1.942 0.586 0.474 0.879 0.483 CB 1.219 122 residues pruned to eliminate duplicates Z: 8 13.092 1.579 0.777 0.861 1.000 0.714 CB 1.295 Z: 8 8.500 1.537 0.839 0.489 1.000 0.571 CB 1.149 Z: 8 11.730 1.668 0.675 0.813 1.000 0.571 CA 1.208 8 residues pruned to eliminate duplicates Z: 47 49.116 2.325 0.948 0.605 0.913 0.696 CB 1.584 47 residues pruned to eliminate duplicates Z: 40 21.463 1.957 0.536 0.445 0.872 0.513 CB 1.388 40 residues pruned to eliminate duplicates Z: 9 5.630 1.618 0.086 0.467 0.875 0.750 CB 1.339 12 residues pruned to eliminate duplicates Z: 12 21.165 2.068 0.555 0.913 1.000 0.818 CB 1.404 Z: 49 32.900 1.976 0.756 0.618 0.979 0.688 CB 1.251 20 residues pruned to eliminate duplicates Z: 35 37.572 2.332 0.845 0.443 0.941 0.676 CB 1.687 35 residues pruned to eliminate duplicates Z: 48 24.182 1.937 0.578 0.549 0.894 0.553 CB 1.231 33 residues pruned to eliminate duplicates Z: 6 5.790 1.591 -0.095 0.833 1.000 0.800 CB 1.349 6 residues pruned to eliminate duplicates Z: 11 14.750 1.975 0.476 0.816 1.000 0.800 CB 1.216 11 residues pruned to eliminate duplicates Z: 27 15.245 2.008 0.505 0.392 0.846 0.462 CB 1.311 27 residues pruned to eliminate duplicates Z: 12 10.327 1.627 0.424 0.502 1.000 0.636 CB 1.341 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.281 1.461 0.512 0.510 0.833 0.833 CB 0.940 5 residues pruned to eliminate duplicates Z: 6 2.843 1.559 0.344 0.370 0.800 0.600 CB 0.872 6 residues pruned to eliminate duplicates Z: 6 5.181 1.395 0.658 0.463 1.000 0.600 CA 1.041 6 residues pruned to eliminate duplicates Z: 8 17.174 1.932 1.225 0.714 0.857 0.857 CB 1.451 8 residues pruned to eliminate duplicates Z: 7 12.891 2.179 0.850 0.711 0.833 0.667 CA 1.293 7 residues pruned to eliminate duplicates Z: 89 38.183 1.998 0.717 0.502 0.932 0.636 CB 1.270 89 residues pruned to eliminate duplicates Z: 13 13.739 2.068 0.824 0.495 0.833 0.500 CB 1.269 13 residues pruned to eliminate duplicates Z: 89 34.330 1.988 0.634 0.505 0.898 0.602 CB 1.249 89 residues pruned to eliminate duplicates Z: 11 13.518 2.145 0.539 0.481 0.900 0.500 CB 1.467 11 residues pruned to eliminate duplicates Z: 7 10.158 2.257 0.707 0.592 0.667 0.500 CB 1.478 7 residues pruned to eliminate duplicates Z: 76 70.227 2.421 0.961 0.604 0.933 0.640 CB 1.658 76 residues pruned to eliminate duplicates Z: 125 89.883 2.404 0.950 0.557 0.960 0.645 CB 1.697 125 residues pruned to eliminate duplicates Z: 127 74.507 2.347 0.854 0.522 0.929 0.635 CB 1.608 126 residues pruned to eliminate duplicates Z: 6 5.303 1.512 0.046 0.813 1.000 0.800 CB 1.142 6 residues pruned to eliminate duplicates Z: 57 61.000 2.430 0.968 0.625 0.911 0.571 CB 1.665 57 residues pruned to eliminate duplicates Z: 124 87.929 2.404 0.943 0.557 0.951 0.642 CB 1.688 129 residues pruned to eliminate duplicates Z: 9 9.913 1.687 0.428 0.585 1.000 0.625 CB 1.341 9 residues pruned to eliminate duplicates Z: 117 84.707 2.419 0.922 0.563 0.940 0.664 CB 1.694 117 residues pruned to eliminate duplicates Z: 118 90.104 2.413 0.986 0.569 0.974 0.641 CB 1.669 118 residues pruned to eliminate duplicates Z: 129 77.235 2.348 0.851 0.529 0.930 0.594 CB 1.643 129 residues pruned to eliminate duplicates Z: 126 79.727 2.386 0.894 0.528 0.920 0.576 CB 1.669 126 residues pruned to eliminate duplicates Z: 126 83.902 2.393 0.867 0.562 0.944 0.608 CB 1.676 126 residues pruned to eliminate duplicates Z: 100 72.976 2.388 0.904 0.551 0.919 0.626 CB 1.670 100 residues pruned to eliminate duplicates Z: 126 83.894 2.391 0.932 0.548 0.936 0.648 CB 1.656 126 residues pruned to eliminate duplicates Z: 55 59.105 2.355 0.963 0.633 0.963 0.593 CB 1.595 55 residues pruned to eliminate duplicates Z: 117 82.732 2.405 0.919 0.564 0.931 0.681 CB 1.681 117 residues pruned to eliminate duplicates Z: 116 91.183 2.427 0.977 0.574 0.965 0.670 CB 1.709 115 residues pruned to eliminate duplicates Z: 7 13.515 2.212 0.867 0.436 1.000 0.667 CA 1.427 7 residues pruned to eliminate duplicates Z: 129 78.010 2.369 0.867 0.545 0.922 0.641 CB 1.618 129 residues pruned to eliminate duplicates Z: 126 84.850 2.387 0.904 0.559 0.952 0.648 CB 1.657 126 residues pruned to eliminate duplicates Z: 69 72.356 2.429 1.035 0.613 0.956 0.647 CB 1.668 69 residues pruned to eliminate duplicates Z: 119 87.181 2.413 0.973 0.562 0.941 0.636 CB 1.687 119 residues pruned to eliminate duplicates Z: 119 86.769 2.398 0.938 0.572 0.958 0.661 CB 1.674 119 residues pruned to eliminate duplicates Z: 123 88.772 2.391 0.915 0.560 0.984 0.623 CB 1.684 123 residues pruned to eliminate duplicates Z: 92 77.078 2.420 0.967 0.577 0.934 0.626 CB 1.686 92 residues pruned to eliminate duplicates Z: 118 86.442 2.408 0.915 0.568 0.966 0.658 CB 1.680 118 residues pruned to eliminate duplicates Z: 118 88.008 2.408 0.959 0.570 0.957 0.607 CB 1.684 118 residues pruned to eliminate duplicates Z: 125 87.749 2.404 0.947 0.557 0.935 0.637 CB 1.702 125 residues pruned to eliminate duplicates Z: 126 81.101 2.391 0.910 0.550 0.920 0.568 CB 1.644 126 residues pruned to eliminate duplicates Z: 118 90.285 2.404 1.028 0.578 0.940 0.667 CB 1.689 118 residues pruned to eliminate duplicates Z: 117 88.338 2.417 0.974 0.573 0.948 0.586 CB 1.689 117 residues pruned to eliminate duplicates Z: 126 83.744 2.391 0.954 0.559 0.920 0.608 CB 1.645 126 residues pruned to eliminate duplicates Z: 118 88.527 2.405 1.008 0.574 0.940 0.615 CB 1.679 118 residues pruned to eliminate duplicates Z: 91 79.330 2.442 0.972 0.579 0.944 0.611 CB 1.704 91 residues pruned to eliminate duplicates Z: 72 66.191 2.385 1.034 0.582 0.915 0.634 CB 1.635 72 residues pruned to eliminate duplicates Z: 121 82.103 2.380 0.948 0.556 0.917 0.567 CB 1.670 121 residues pruned to eliminate duplicates Z: 127 86.027 2.381 0.927 0.561 0.960 0.556 CB 1.638 127 residues pruned to eliminate duplicates Z: 126 81.228 2.399 0.906 0.551 0.920 0.584 CB 1.644 126 residues pruned to eliminate duplicates Z: 116 78.550 2.384 0.968 0.541 0.922 0.617 CB 1.627 116 residues pruned to eliminate duplicates Z: 120 84.870 2.404 0.937 0.551 0.950 0.580 CB 1.675 120 residues pruned to eliminate duplicates Z: 76 72.197 2.413 1.021 0.613 0.947 0.587 CB 1.622 76 residues pruned to eliminate duplicates Z: 101 82.421 2.422 0.957 0.575 0.940 0.600 CB 1.721 101 residues pruned to eliminate duplicates Z: 126 84.386 2.398 0.989 0.566 0.904 0.592 CB 1.642 126 residues pruned to eliminate duplicates Z: 100 78.751 2.417 1.014 0.556 0.909 0.596 CB 1.692 100 residues pruned to eliminate duplicates Z: 126 84.380 2.389 0.944 0.554 0.944 0.560 CB 1.634 126 residues pruned to eliminate duplicates Z: 125 84.948 2.394 0.937 0.562 0.935 0.565 CB 1.657 125 residues pruned to eliminate duplicates Z: 126 85.978 2.376 1.036 0.560 0.928 0.560 CB 1.617 133 residues pruned to eliminate duplicates Z: 12 17.991 2.048 0.857 0.665 0.909 0.182 CA 1.347 12 residues pruned to eliminate duplicates Z: 14 15.901 2.273 0.795 0.467 0.692 0.154 CB 1.615 14 residues pruned to eliminate duplicates Z: 125 88.267 2.399 1.021 0.556 0.935 0.581 CB 1.654 125 residues pruned to eliminate duplicates Z: 54 66.711 2.439 1.078 0.671 0.962 0.566 CB 1.605 54 residues pruned to eliminate duplicates Z: 126 77.593 2.368 0.882 0.531 0.920 0.608 CB 1.642 126 residues pruned to eliminate duplicates Z: 65 70.120 2.467 1.099 0.587 0.922 0.547 CB 1.690 65 residues pruned to eliminate duplicates Z: 119 86.374 2.398 1.007 0.565 0.924 0.585 CB 1.680 119 residues pruned to eliminate duplicates Z: 121 80.562 2.366 0.973 0.528 0.925 0.592 CB 1.657 121 residues pruned to eliminate duplicates Z: 128 83.830 2.386 0.977 0.545 0.929 0.575 CB 1.624 128 residues pruned to eliminate duplicates Z: 120 83.500 2.394 0.931 0.544 0.958 0.622 CB 1.656 120 residues pruned to eliminate duplicates Z: 27 37.941 2.392 1.018 0.513 0.885 0.654 CB 1.720 27 residues pruned to eliminate duplicates Z: 117 78.526 2.372 0.978 0.550 0.922 0.586 CB 1.604 117 residues pruned to eliminate duplicates Z: 75 65.645 2.388 0.968 0.510 0.919 0.635 CB 1.750 75 residues pruned to eliminate duplicates Z: 117 95.335 2.428 1.048 0.581 0.974 0.603 CB 1.690 117 residues pruned to eliminate duplicates Z: 127 84.741 2.377 0.958 0.541 0.944 0.587 CB 1.649 127 residues pruned to eliminate duplicates Z: 118 82.145 2.391 1.020 0.548 0.906 0.564 CB 1.656 118 residues pruned to eliminate duplicates Z: 118 84.017 2.403 0.991 0.557 0.923 0.581 CB 1.663 118 residues pruned to eliminate duplicates Z: 104 78.014 2.365 1.015 0.574 0.922 0.631 CB 1.629 104 residues pruned to eliminate duplicates Z: 119 84.852 2.395 0.940 0.566 0.949 0.585 CB 1.661 119 residues pruned to eliminate duplicates Z: 124 82.772 2.361 0.932 0.536 0.959 0.512 CB 1.645 124 residues pruned to eliminate duplicates Z: 117 84.212 2.414 0.977 0.550 0.931 0.603 CB 1.676 117 residues pruned to eliminate duplicates Z: 126 82.233 2.386 0.950 0.543 0.912 0.552 CB 1.662 126 residues pruned to eliminate duplicates Z: 125 86.079 2.395 0.940 0.558 0.952 0.629 CB 1.652 125 residues pruned to eliminate duplicates Z: 75 64.735 2.388 1.001 0.516 0.905 0.689 CB 1.712 75 residues pruned to eliminate duplicates Z: 126 89.648 2.399 0.998 0.569 0.944 0.664 CB 1.657 126 residues pruned to eliminate duplicates Z: 125 85.820 2.401 0.970 0.552 0.935 0.573 CB 1.655 125 residues pruned to eliminate duplicates Z: 114 84.561 2.416 0.942 0.564 0.947 0.637 CB 1.683 114 residues pruned to eliminate duplicates Z: 117 84.612 2.410 0.947 0.561 0.948 0.621 CB 1.663 117 residues pruned to eliminate duplicates Z: 118 82.213 2.391 0.898 0.545 0.957 0.564 CB 1.675 118 residues pruned to eliminate duplicates Z: 113 84.382 2.406 1.007 0.553 0.929 0.571 CB 1.689 113 residues pruned to eliminate duplicates Z: 126 86.098 2.392 1.017 0.564 0.920 0.616 CB 1.630 126 residues pruned to eliminate duplicates Z: 125 85.912 2.397 0.987 0.557 0.919 0.573 CB 1.667 125 residues pruned to eliminate duplicates Z: 118 89.814 2.407 0.993 0.564 0.974 0.632 CB 1.670 118 residues pruned to eliminate duplicates Z: 127 77.039 2.348 0.929 0.529 0.921 0.587 CB 1.600 127 residues pruned to eliminate duplicates Z: 127 86.759 2.389 1.005 0.569 0.921 0.611 CB 1.639 127 residues pruned to eliminate duplicates Z: 125 86.666 2.405 0.935 0.553 0.952 0.597 CB 1.669 125 residues pruned to eliminate duplicates Z: 125 88.199 2.392 0.981 0.552 0.960 0.605 CB 1.656 125 residues pruned to eliminate duplicates Z: 126 90.736 2.402 1.022 0.565 0.936 0.672 CB 1.675 126 residues pruned to eliminate duplicates Z: 103 78.299 2.346 1.035 0.547 0.931 0.598 CB 1.665 103 residues pruned to eliminate duplicates Z: 121 85.768 2.391 0.972 0.548 0.958 0.608 CB 1.653 121 residues pruned to eliminate duplicates Z: 40 40.216 2.300 0.837 0.458 0.923 0.615 CB 1.723 40 residues pruned to eliminate duplicates Z: 39 36.361 2.331 0.752 0.462 0.921 0.658 CB 1.630 30 residues pruned to eliminate duplicates Z: 6 4.234 1.827 0.209 0.474 0.800 0.400 CB 1.100 6 residues pruned to eliminate duplicates Z: 125 87.902 2.405 1.009 0.555 0.935 0.548 CB 1.655 125 residues pruned to eliminate duplicates Z: 40 42.644 2.321 0.872 0.490 0.897 0.667 CB 1.770 40 residues pruned to eliminate duplicates Z: 125 89.650 2.398 1.000 0.582 0.927 0.597 CB 1.673 125 residues pruned to eliminate duplicates Z: 52 52.035 2.358 0.815 0.515 0.961 0.706 CB 1.746 52 residues pruned to eliminate duplicates Z: 36 35.103 2.223 0.881 0.524 0.886 0.714 CB 1.564 36 residues pruned to eliminate duplicates Z: 31 39.631 2.307 0.900 0.565 0.933 0.600 CB 1.660 31 residues pruned to eliminate duplicates Z: 125 89.095 2.410 0.985 0.569 0.927 0.653 CB 1.688 125 residues pruned to eliminate duplicates Z: 119 88.934 2.407 1.006 0.565 0.932 0.636 CB 1.708 119 residues pruned to eliminate duplicates Z: 125 86.216 2.404 0.956 0.567 0.919 0.605 CB 1.679 125 residues pruned to eliminate duplicates Z: 108 81.862 2.384 1.017 0.568 0.935 0.636 CB 1.648 108 residues pruned to eliminate duplicates Z: 126 86.971 2.381 0.959 0.565 0.944 0.584 CB 1.659 126 residues pruned to eliminate duplicates Z: 6 4.191 1.566 0.716 0.260 0.800 0.200 C 1.147 Z: 7 8.760 1.521 1.096 0.500 0.833 0.167 N 1.346 6 residues pruned to eliminate duplicates Z: 7 2.414 1.392 0.529 0.350 0.833 0.500 CB 0.654 4 residues pruned to eliminate duplicates Z: 8 5.715 1.512 0.770 0.344 0.857 0.714 CA 1.116 9 residues pruned to eliminate duplicates Z: 6 6.585 1.652 0.916 0.482 1.000 0.600 CA 0.948 4 residues pruned to eliminate duplicates Z: 6 6.861 1.774 0.767 0.374 0.800 0.800 N 1.400 Z: 7 7.027 1.792 0.464 0.433 0.833 0.333 CB 1.406 5 residues pruned to eliminate duplicates Z: 6 5.897 1.800 0.676 0.452 1.000 0.800 CB 0.918 6 residues pruned to eliminate duplicates Z: 6 5.262 1.867 0.269 0.398 0.800 0.800 CB 1.383 6 residues pruned to eliminate duplicates Z: 18 23.274 2.176 0.754 0.550 0.941 0.588 CB 1.496 21 residues pruned to eliminate duplicates Z: 7 9.543 1.504 0.683 0.764 1.000 0.333 CA 1.218 5 residues pruned to eliminate duplicates 212 residues left after pruning, divided into chains as follows: A: 6 B: 47 C: 10 D: 9 E: 7 F: 7 G: 113 H: 13 CC for partial structure against native data = 40.77 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.526, Connect. = 0.783 for dens.mod. cycle 1 = 0.300, Contrast = 0.601, Connect. = 0.804 for dens.mod. cycle 2 = 0.300, Contrast = 0.719, Connect. = 0.825 for dens.mod. cycle 3 = 0.300, Contrast = 0.728, Connect. = 0.827 for dens.mod. cycle 4 = 0.300, Contrast = 0.738, Connect. = 0.828 for dens.mod. cycle 5 = 0.300, Contrast = 0.740, Connect. = 0.829 for dens.mod. cycle 6 = 0.300, Contrast = 0.744, Connect. = 0.830 for dens.mod. cycle 7 = 0.300, Contrast = 0.744, Connect. = 0.831 for dens.mod. cycle 8 = 0.300, Contrast = 0.745, Connect. = 0.832 for dens.mod. cycle 9 = 0.300, Contrast = 0.743, Connect. = 0.832 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1248 peaks > 0.5 sigma used to seed fragment search Space for about 340 unique residues taking solvent into account 297 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 24.840 2.124 0.689 0.608 1.000 0.765 CB 1.516 B: 22 39.113 2.321 0.832 0.913 0.952 0.905 CB 1.492 C: 44 31.743 2.228 0.646 0.418 0.860 0.628 CB 1.670 18 residues pruned to eliminate duplicates D: 21 48.256 2.439 1.099 0.928 0.950 0.950 CB 1.554 22 residues pruned to eliminate duplicates E: 13 25.177 2.242 0.939 0.647 0.833 0.833 CB 1.749 13 residues pruned to eliminate duplicates F: 54 51.953 2.341 0.817 0.506 0.962 0.698 CB 1.734 44 residues pruned to eliminate duplicates G: 128 81.223 2.349 0.936 0.550 0.937 0.591 CB 1.611 77 residues pruned to eliminate duplicates H: 9 26.435 2.359 0.715 0.873 1.000 0.875 CA 1.683 9 residues pruned to eliminate duplicates I: 12 27.798 2.280 0.929 0.681 0.909 0.818 CB 1.774 13 residues pruned to eliminate duplicates J: 127 80.810 2.339 0.946 0.555 0.929 0.595 CB 1.615 127 residues pruned to eliminate duplicates K: 24 40.564 2.191 1.040 0.897 1.000 0.739 CB 1.355 24 residues pruned to eliminate duplicates L: 118 85.704 2.382 0.968 0.564 0.957 0.590 CB 1.659 118 residues pruned to eliminate duplicates M: 10 22.404 2.195 1.033 0.806 0.889 0.667 CB 1.441 10 residues pruned to eliminate duplicates N: 124 85.268 2.375 1.020 0.565 0.919 0.618 CB 1.637 124 residues pruned to eliminate duplicates O: 23 35.291 2.268 0.918 0.890 0.909 0.727 CB 1.369 23 residues pruned to eliminate duplicates P: 12 13.957 1.968 0.622 0.821 0.818 0.455 CB 1.220 12 residues pruned to eliminate duplicates Q: 14 24.920 2.137 0.696 0.857 0.923 0.462 CA 1.523 R: 18 17.804 2.137 0.553 0.595 0.882 0.765 CB 1.346 18 residues pruned to eliminate duplicates S: 125 87.632 2.369 1.011 0.574 0.944 0.613 CB 1.630 125 residues pruned to eliminate duplicates T: 22 45.040 2.370 1.017 0.889 1.000 0.810 CB 1.480 22 residues pruned to eliminate duplicates U: 124 82.540 2.356 0.910 0.560 0.967 0.545 CB 1.613 124 residues pruned to eliminate duplicates V: 27 13.923 1.873 0.552 0.419 0.769 0.423 CB 1.328 W: 23 52.936 2.296 1.403 0.940 0.955 0.636 CB 1.489 23 residues pruned to eliminate duplicates X: 49 41.903 2.161 0.716 0.622 0.958 0.646 CB 1.516 17 residues pruned to eliminate duplicates Y: 113 78.674 2.371 0.909 0.544 0.955 0.652 CB 1.647 113 residues pruned to eliminate duplicates Z: 120 79.730 2.372 0.890 0.552 0.941 0.580 CB 1.646 120 residues pruned to eliminate duplicates Z: 14 26.677 2.232 1.048 0.899 0.846 0.538 CB 1.367 14 residues pruned to eliminate duplicates Z: 22 39.269 2.310 0.897 0.928 0.952 0.952 CB 1.437 22 residues pruned to eliminate duplicates Z: 33 29.456 2.226 0.669 0.464 0.906 0.562 CB 1.605 33 residues pruned to eliminate duplicates Z: 15 22.784 2.003 0.783 0.891 0.929 0.714 CA 1.320 15 residues pruned to eliminate duplicates Z: 7 12.473 2.030 0.397 0.804 1.000 0.833 CB 1.377 7 residues pruned to eliminate duplicates Z: 106 74.561 2.349 0.974 0.546 0.924 0.610 CB 1.623 106 residues pruned to eliminate duplicates Z: 126 80.224 2.351 0.860 0.561 0.944 0.664 CB 1.638 126 residues pruned to eliminate duplicates Z: 24 41.469 2.175 1.214 0.870 0.957 0.609 CB 1.370 24 residues pruned to eliminate duplicates Z: 15 14.331 1.887 0.494 0.482 0.857 0.714 CB 1.614 15 residues pruned to eliminate duplicates Z: 13 22.627 2.220 0.607 0.895 0.917 0.833 CB 1.433 13 residues pruned to eliminate duplicates Z: 118 91.037 2.386 1.031 0.593 0.957 0.650 CB 1.660 117 residues pruned to eliminate duplicates Z: 81 42.548 2.086 0.635 0.559 0.950 0.675 CB 1.386 74 residues pruned to eliminate duplicates Z: 23 18.787 2.044 0.592 0.367 0.864 0.545 CB 1.644 23 residues pruned to eliminate duplicates Z: 117 88.072 2.387 0.989 0.583 0.948 0.612 CB 1.677 117 residues pruned to eliminate duplicates Z: 76 59.601 2.355 0.878 0.509 0.907 0.613 CB 1.702 76 residues pruned to eliminate duplicates Z: 13 25.584 2.200 0.721 0.877 0.917 0.917 CA 1.546 13 residues pruned to eliminate duplicates Z: 10 20.490 2.117 0.964 0.788 0.778 0.667 CB 1.640 10 residues pruned to eliminate duplicates Z: 10 25.382 2.218 0.782 0.820 1.000 0.667 CA 1.621 10 residues pruned to eliminate duplicates Z: 41 40.355 2.269 0.839 0.457 0.950 0.600 CB 1.682 41 residues pruned to eliminate duplicates Z: 127 80.175 2.334 0.920 0.559 0.937 0.540 CB 1.608 126 residues pruned to eliminate duplicates Z: 11 22.247 2.037 0.667 0.660 1.000 0.800 CA 1.786 Z: 39 36.946 2.202 0.884 0.414 0.947 0.658 CB 1.669 39 residues pruned to eliminate duplicates Z: 119 78.089 2.352 0.959 0.557 0.924 0.593 CB 1.598 119 residues pruned to eliminate duplicates Z: 20 44.873 2.462 1.359 0.921 0.895 0.526 CB 1.393 20 residues pruned to eliminate duplicates Z: 90 45.732 2.055 0.715 0.554 0.933 0.640 CB 1.399 91 residues pruned to eliminate duplicates Z: 32 35.396 2.271 0.741 0.538 0.935 0.613 CB 1.656 32 residues pruned to eliminate duplicates Z: 9 7.668 1.550 0.812 0.517 0.750 0.500 CB 1.265 Z: 125 80.788 2.359 0.928 0.570 0.927 0.597 CB 1.607 125 residues pruned to eliminate duplicates Z: 22 44.017 2.318 1.243 0.923 0.905 0.476 CB 1.436 22 residues pruned to eliminate duplicates Z: 14 22.314 2.146 0.542 0.903 0.923 0.923 CA 1.444 14 residues pruned to eliminate duplicates Z: 126 86.495 2.363 0.975 0.574 0.936 0.664 CB 1.650 126 residues pruned to eliminate duplicates Z: 23 20.067 1.852 0.710 0.526 0.955 0.636 CB 1.380 23 residues pruned to eliminate duplicates Z: 13 25.990 2.186 0.578 0.925 1.000 0.750 CB 1.526 13 residues pruned to eliminate duplicates Z: 49 42.258 2.306 0.693 0.498 0.958 0.604 CB 1.634 49 residues pruned to eliminate duplicates Z: 13 5.350 1.761 -0.028 0.402 0.833 0.417 CB 1.201 Z: 8 13.543 1.887 0.500 0.887 1.000 0.714 CA 1.304 8 residues pruned to eliminate duplicates Z: 48 41.570 2.161 0.765 0.624 0.957 0.745 CB 1.477 48 residues pruned to eliminate duplicates Z: 117 80.319 2.376 0.902 0.564 0.948 0.612 CB 1.635 117 residues pruned to eliminate duplicates Z: 22 20.284 2.090 0.574 0.528 0.905 0.619 CA 1.446 112 residues pruned to eliminate duplicates Z: 6 11.189 1.883 0.866 0.801 0.800 0.800 CA 1.368 Z: 40 22.980 1.976 0.625 0.427 0.897 0.615 CB 1.376 41 residues pruned to eliminate duplicates Z: 18 66.918 2.501 1.644 0.953 1.000 0.765 CB 1.689 18 residues pruned to eliminate duplicates Z: 90 45.794 2.082 0.732 0.521 0.944 0.674 CB 1.396 90 residues pruned to eliminate duplicates Z: 31 29.795 2.266 0.602 0.405 0.967 0.600 CB 1.713 31 residues pruned to eliminate duplicates Z: 117 92.430 2.394 1.038 0.586 0.974 0.629 CB 1.664 117 residues pruned to eliminate duplicates Z: 6 7.217 1.657 -0.021 0.871 1.000 0.800 CA 1.450 6 residues pruned to eliminate duplicates Z: 92 44.689 2.067 0.730 0.532 0.912 0.670 CB 1.392 93 residues pruned to eliminate duplicates Z: 48 42.950 2.114 0.873 0.588 0.957 0.702 CB 1.519 Z: 74 61.549 2.370 0.823 0.516 0.959 0.644 CB 1.711 74 residues pruned to eliminate duplicates Z: 7 9.212 2.093 0.037 0.787 1.000 0.833 CA 1.346 7 residues pruned to eliminate duplicates Z: 110 81.966 2.397 0.907 0.551 0.963 0.578 CB 1.697 110 residues pruned to eliminate duplicates Z: 42 31.468 2.065 0.737 0.609 0.902 0.634 CB 1.369 42 residues pruned to eliminate duplicates Z: 90 41.243 2.072 0.633 0.507 0.933 0.573 CB 1.376 95 residues pruned to eliminate duplicates Z: 13 25.112 2.208 0.630 0.906 1.000 0.917 CB 1.432 13 residues pruned to eliminate duplicates Z: 11 11.256 1.878 0.689 0.445 0.900 0.500 CB 1.320 9 residues pruned to eliminate duplicates Z: 70 40.915 2.050 0.719 0.524 0.942 0.609 CB 1.449 55 residues pruned to eliminate duplicates Z: 9 12.300 1.866 0.450 0.868 1.000 0.875 CB 1.175 9 residues pruned to eliminate duplicates Z: 9 10.440 2.092 -0.064 0.813 1.000 0.500 CB 1.435 Z: 8 13.677 1.861 0.449 0.871 1.000 0.714 CA 1.398 8 residues pruned to eliminate duplicates Z: 12 4.576 1.750 -0.057 0.358 0.909 0.364 CB 1.071 9 residues pruned to eliminate duplicates Z: 92 43.424 2.033 0.666 0.508 0.934 0.615 CB 1.428 166 residues pruned to eliminate duplicates Z: 8 12.513 1.896 0.336 0.864 1.000 0.857 CA 1.369 Z: 6 6.961 1.714 -0.017 0.795 1.000 0.800 CA 1.426 6 residues pruned to eliminate duplicates Z: 90 41.355 2.074 0.675 0.504 0.910 0.573 CB 1.381 90 residues pruned to eliminate duplicates Z: 126 78.643 2.351 0.871 0.552 0.928 0.624 CB 1.638 126 residues pruned to eliminate duplicates Z: 69 69.560 2.408 0.949 0.614 0.956 0.691 CB 1.687 69 residues pruned to eliminate duplicates Z: 8 5.760 2.043 -0.253 0.663 1.000 0.429 CB 1.226 8 residues pruned to eliminate duplicates Z: 8 12.107 1.861 0.404 0.826 1.000 0.857 CA 1.321 7 residues pruned to eliminate duplicates Z: 35 15.746 1.927 0.440 0.379 0.824 0.529 CB 1.345 Z: 117 75.507 2.354 0.877 0.547 0.940 0.621 CB 1.612 117 residues pruned to eliminate duplicates Z: 7 5.310 1.708 0.323 0.540 0.833 0.667 CA 1.107 Z: 90 40.187 2.100 0.592 0.506 0.899 0.517 CB 1.409 125 residues pruned to eliminate duplicates Z: 14 6.485 1.539 0.787 0.262 0.769 0.231 CA 1.116 Z: 118 87.573 2.389 0.959 0.590 0.949 0.701 CB 1.672 118 residues pruned to eliminate duplicates Z: 7 7.777 2.004 0.472 0.687 0.667 0.500 CA 1.360 7 residues pruned to eliminate duplicates Z: 10 7.455 1.963 0.051 0.464 0.889 0.667 CB 1.406 Z: 76 63.476 2.352 0.860 0.586 0.947 0.680 CB 1.629 76 residues pruned to eliminate duplicates Z: 11 18.367 1.982 0.771 0.580 0.900 0.800 CB 1.703 Z: 6 5.793 1.723 0.173 0.795 0.800 0.800 CA 1.239 6 residues pruned to eliminate duplicates Z: 36 32.971 2.260 0.764 0.456 0.857 0.629 CB 1.706 36 residues pruned to eliminate duplicates Z: 109 76.117 2.373 0.904 0.566 0.935 0.556 CB 1.626 109 residues pruned to eliminate duplicates Z: 23 19.432 1.899 0.595 0.526 0.955 0.682 CB 1.396 11 residues pruned to eliminate duplicates Z: 8 11.065 1.884 0.193 0.860 1.000 0.714 CB 1.368 8 residues pruned to eliminate duplicates Z: 15 9.965 1.774 0.624 0.476 0.857 0.571 CB 1.105 Z: 11 5.519 1.657 0.118 0.621 0.800 0.500 CB 1.051 Z: 90 43.741 2.094 0.703 0.514 0.899 0.607 CB 1.427 136 residues pruned to eliminate duplicates Z: 15 18.473 2.063 0.857 0.507 0.929 0.714 CA 1.378 Z: 39 42.737 2.322 0.821 0.510 0.974 0.632 CB 1.667 39 residues pruned to eliminate duplicates Z: 6 6.634 1.614 0.055 0.801 1.000 1.000 CB 1.339 6 residues pruned to eliminate duplicates Z: 6 2.504 1.520 0.159 0.288 0.800 0.600 N 1.008 Z: 9 7.954 1.620 0.311 0.513 1.000 0.625 N 1.307 11 residues pruned to eliminate duplicates Z: 7 9.110 1.802 0.177 0.858 1.000 1.000 CB 1.291 7 residues pruned to eliminate duplicates Z: 14 21.575 2.114 0.578 0.903 0.923 0.692 CB 1.385 Z: 13 22.109 2.136 0.912 0.620 0.833 0.750 CB 1.674 13 residues pruned to eliminate duplicates Z: 8 11.211 1.846 0.240 0.870 1.000 0.714 CB 1.351 Z: 8 14.506 1.992 0.847 0.714 0.857 0.714 CB 1.433 Z: 39 38.636 2.333 0.913 0.474 0.868 0.632 CB 1.661 39 residues pruned to eliminate duplicates Z: 11 12.633 1.982 0.866 0.430 0.800 0.700 CB 1.452 Z: 8 3.710 1.929 -0.258 0.540 0.857 0.429 CB 1.099 8 residues pruned to eliminate duplicates Z: 22 43.283 2.337 0.885 0.922 1.000 0.905 CB 1.507 22 residues pruned to eliminate duplicates Z: 14 21.351 2.147 0.302 0.924 1.000 0.923 CA 1.488 13 residues pruned to eliminate duplicates Z: 27 16.048 1.919 0.475 0.428 0.885 0.538 CB 1.354 27 residues pruned to eliminate duplicates Z: 9 4.658 2.005 -0.317 0.636 0.875 0.750 CB 1.210 8 residues pruned to eliminate duplicates Z: 6 3.013 1.798 -0.065 0.643 0.800 0.800 CB 0.877 Z: 8 8.166 2.097 -0.308 0.783 1.000 0.714 CB 1.659 8 residues pruned to eliminate duplicates Z: 105 85.372 2.375 1.047 0.586 0.971 0.596 CB 1.632 105 residues pruned to eliminate duplicates Z: 27 24.024 2.006 0.575 0.604 0.885 0.615 CB 1.527 31 residues pruned to eliminate duplicates Z: 19 15.315 2.011 0.524 0.443 0.944 0.444 CB 1.322 30 residues pruned to eliminate duplicates Z: 9 8.279 2.033 -0.127 0.759 0.875 0.625 CB 1.496 9 residues pruned to eliminate duplicates Z: 117 85.598 2.372 1.000 0.571 0.948 0.647 CB 1.650 117 residues pruned to eliminate duplicates Z: 26 27.019 2.264 0.775 0.524 0.880 0.680 CB 1.493 26 residues pruned to eliminate duplicates Z: 9 17.657 2.055 0.595 0.870 1.000 0.625 CA 1.390 9 residues pruned to eliminate duplicates Z: 10 7.547 1.727 0.397 0.587 0.889 0.778 CB 1.079 Z: 39 41.430 2.198 0.692 0.656 0.947 0.579 CB 1.650 40 residues pruned to eliminate duplicates Z: 20 43.322 2.400 0.804 0.910 1.000 0.842 CA 1.628 20 residues pruned to eliminate duplicates Z: 61 66.732 2.399 1.121 0.648 0.933 0.533 CB 1.580 61 residues pruned to eliminate duplicates Z: 13 22.173 2.188 0.726 0.907 0.917 0.667 CB 1.314 13 residues pruned to eliminate duplicates Z: 126 79.146 2.347 0.896 0.550 0.952 0.592 CB 1.592 126 residues pruned to eliminate duplicates Z: 7 5.233 1.812 0.181 0.543 0.833 0.500 CB 1.148 Z: 12 22.470 2.214 0.379 0.920 1.000 0.909 CA 1.563 12 residues pruned to eliminate duplicates Z: 13 11.033 1.714 0.634 0.613 0.917 0.583 CB 1.114 10 residues pruned to eliminate duplicates Z: 28 20.547 2.097 0.590 0.518 0.852 0.556 CB 1.367 28 residues pruned to eliminate duplicates Z: 9 13.928 1.728 0.518 0.851 1.000 0.625 CA 1.390 9 residues pruned to eliminate duplicates Z: 7 6.988 1.880 -0.177 0.708 1.000 0.500 C 1.526 Z: 11 7.926 1.819 0.604 0.322 0.800 0.500 CB 1.307 12 residues pruned to eliminate duplicates Z: 13 26.089 2.213 0.472 0.900 1.000 0.833 CA 1.652 13 residues pruned to eliminate duplicates Z: 83 69.379 2.355 0.979 0.612 0.939 0.549 CB 1.575 83 residues pruned to eliminate duplicates Z: 113 72.689 2.367 0.838 0.550 0.920 0.670 CB 1.635 113 residues pruned to eliminate duplicates Z: 51 39.967 2.125 0.741 0.584 0.960 0.700 CB 1.468 49 residues pruned to eliminate duplicates Z: 6 5.162 1.934 -0.158 0.578 1.000 0.600 CB 1.315 5 residues pruned to eliminate duplicates Z: 8 7.870 2.003 -0.005 0.506 1.000 0.571 CB 1.483 8 residues pruned to eliminate duplicates Z: 118 84.341 2.376 0.962 0.582 0.932 0.675 CB 1.660 118 residues pruned to eliminate duplicates Z: 8 23.681 2.391 0.992 0.828 1.000 0.429 CB 1.415 8 residues pruned to eliminate duplicates Z: 8 15.761 1.849 0.609 0.914 1.000 1.000 CA 1.416 8 residues pruned to eliminate duplicates Z: 10 5.001 1.601 0.560 0.485 0.778 0.556 CB 0.871 10 residues pruned to eliminate duplicates Z: 7 4.202 1.771 -0.118 0.580 0.833 0.500 O 1.221 7 residues pruned to eliminate duplicates Z: 17 8.773 1.680 0.436 0.354 0.812 0.375 CB 1.310 12 residues pruned to eliminate duplicates Z: 127 77.287 2.333 0.865 0.556 0.944 0.651 CB 1.587 127 residues pruned to eliminate duplicates Z: 62 39.580 2.118 0.636 0.538 0.967 0.590 CB 1.457 41 residues pruned to eliminate duplicates Z: 20 36.953 2.388 0.783 0.894 0.947 0.368 CB 1.508 20 residues pruned to eliminate duplicates Z: 13 22.522 2.152 0.730 0.900 0.917 0.750 CB 1.360 13 residues pruned to eliminate duplicates Z: 64 60.153 2.337 0.955 0.514 0.952 0.794 CB 1.717 64 residues pruned to eliminate duplicates Z: 13 7.672 1.837 0.335 0.241 0.917 0.417 CB 1.330 13 residues pruned to eliminate duplicates Z: 23 14.108 1.909 0.603 0.371 0.818 0.500 CA 1.379 9 residues pruned to eliminate duplicates Z: 7 5.472 1.914 0.617 0.343 0.667 0.500 CB 1.285 7 residues pruned to eliminate duplicates Z: 66 40.297 2.112 0.701 0.563 0.892 0.600 CB 1.467 66 residues pruned to eliminate duplicates Z: 18 29.534 2.172 1.023 0.588 0.882 0.588 CA 1.699 18 residues pruned to eliminate duplicates Z: 50 40.912 2.140 0.744 0.586 0.980 0.633 CB 1.472 50 residues pruned to eliminate duplicates Z: 9 18.227 2.079 1.052 0.551 0.875 0.875 CA 1.642 9 residues pruned to eliminate duplicates Z: 13 27.498 2.221 0.584 0.915 1.000 0.833 CB 1.595 13 residues pruned to eliminate duplicates Z: 65 35.342 2.077 0.601 0.525 0.906 0.594 CB 1.430 65 residues pruned to eliminate duplicates Z: 11 4.346 1.734 -0.079 0.383 0.900 0.400 CB 1.083 11 residues pruned to eliminate duplicates Z: 9 9.393 1.912 0.476 0.411 0.875 0.750 CB 1.476 11 residues pruned to eliminate duplicates Z: 106 77.582 2.407 0.881 0.552 0.943 0.581 CB 1.686 106 residues pruned to eliminate duplicates Z: 34 17.131 1.927 0.526 0.423 0.879 0.515 CB 1.251 123 residues pruned to eliminate duplicates Z: 6 6.454 1.939 -0.117 0.821 1.000 1.000 CB 1.276 6 residues pruned to eliminate duplicates Z: 22 13.480 1.877 0.444 0.429 0.810 0.524 CB 1.443 23 residues pruned to eliminate duplicates Z: 76 38.218 2.051 0.739 0.539 0.907 0.560 CB 1.314 Z: 7 10.828 2.045 0.365 0.730 1.000 0.667 CB 1.288 7 residues pruned to eliminate duplicates Z: 38 32.844 2.090 0.722 0.564 0.892 0.568 CB 1.582 38 residues pruned to eliminate duplicates Z: 95 40.624 2.060 0.630 0.511 0.883 0.479 CB 1.399 171 residues pruned to eliminate duplicates Z: 12 24.940 2.221 0.508 0.906 1.000 0.818 CA 1.596 Z: 18 13.344 1.918 0.587 0.548 0.824 0.706 CB 1.232 18 residues pruned to eliminate duplicates 7 1.929 1.549 -0.154 0.485 0.667 0.500 CB 0.915 ? Z: 13 10.414 1.914 0.596 0.408 0.833 0.583 CA 1.301 13 residues pruned to eliminate duplicates Z: 19 28.755 2.172 0.707 0.716 1.000 0.722 CB 1.502 12 residues pruned to eliminate duplicates Z: 24 13.533 1.901 0.549 0.363 0.826 0.478 CB 1.344 Z: 10 5.693 1.788 -0.155 0.504 1.000 0.556 CB 1.252 7 residues pruned to eliminate duplicates Z: 11 3.985 1.453 0.658 0.351 0.700 0.500 CB 0.878 11 residues pruned to eliminate duplicates Z: 6 6.991 1.561 0.199 0.870 1.000 1.000 CB 1.219 6 residues pruned to eliminate duplicates Z: 47 34.604 2.045 0.729 0.559 0.978 0.543 CB 1.393 43 residues pruned to eliminate duplicates Z: 17 9.414 1.840 0.487 0.374 0.750 0.500 CB 1.312 Z: 24 38.369 2.216 0.833 0.874 0.913 0.783 CB 1.571 24 residues pruned to eliminate duplicates Z: 125 81.408 2.362 0.856 0.566 0.952 0.621 CB 1.643 125 residues pruned to eliminate duplicates Z: 16 8.473 1.872 0.594 0.315 0.667 0.467 CB 1.350 16 residues pruned to eliminate duplicates Z: 27 21.847 2.007 0.599 0.546 0.962 0.538 CB 1.327 26 residues pruned to eliminate duplicates Z: 13 12.708 1.889 0.689 0.480 0.917 0.583 CA 1.280 30 residues pruned to eliminate duplicates Z: 16 18.678 2.015 0.692 0.636 0.933 0.867 CB 1.334 16 residues pruned to eliminate duplicates Z: 9 6.354 1.660 0.282 0.556 1.000 0.875 CB 1.000 6 1.512 1.203 0.599 0.334 0.800 0.400 N 0.527 ? Z: 11 13.242 2.024 0.742 0.481 0.900 0.500 CB 1.346 11 residues pruned to eliminate duplicates Z: 28 25.823 2.149 0.547 0.525 0.926 0.667 CB 1.575 28 residues pruned to eliminate duplicates Z: 10 15.546 1.878 0.914 0.645 1.000 0.778 CB 1.259 13 residues pruned to eliminate duplicates Z: 69 61.345 2.367 0.876 0.616 0.941 0.588 CB 1.595 69 residues pruned to eliminate duplicates Z: 6 7.234 1.389 0.811 0.799 1.000 0.800 CA 0.990 5 residues pruned to eliminate duplicates Z: 7 9.070 1.986 0.857 0.813 1.000 1.000 CB 0.764 7 residues pruned to eliminate duplicates Z: 6 3.107 1.536 -0.261 0.745 1.000 0.800 CB 0.983 Z: 20 41.045 2.472 0.841 0.912 0.947 0.789 CB 1.547 20 residues pruned to eliminate duplicates Z: 64 54.680 2.332 0.786 0.498 0.968 0.635 CB 1.712 64 residues pruned to eliminate duplicates Z: 7 5.555 1.961 0.601 0.174 0.833 0.667 CB 1.286 Z: 18 16.495 2.091 0.457 0.524 0.824 0.588 CB 1.557 18 residues pruned to eliminate duplicates Z: 10 10.041 1.885 1.000 0.551 0.778 0.667 CB 1.086 Z: 8 4.620 1.688 -0.078 0.614 0.857 0.429 CB 1.176 Z: 7 5.732 1.812 0.293 0.389 0.833 0.667 N 1.348 7 residues pruned to eliminate duplicates Z: 13 19.278 2.088 0.458 0.901 1.000 0.750 CA 1.306 13 residues pruned to eliminate duplicates Z: 64 33.209 2.042 0.756 0.480 0.921 0.524 CB 1.293 115 residues pruned to eliminate duplicates Z: 12 4.842 1.689 0.432 0.321 0.818 0.455 N 0.898 Z: 49 37.339 2.132 0.676 0.615 0.938 0.646 CB 1.443 Z: 40 20.891 2.014 0.604 0.373 0.872 0.410 CB 1.360 40 residues pruned to eliminate duplicates Z: 8 6.744 1.689 0.254 0.496 0.857 0.714 CA 1.409 12 residues pruned to eliminate duplicates Z: 7 9.854 2.101 0.501 0.591 0.833 0.500 N 1.403 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 7.555 1.709 0.540 0.333 1.000 0.429 CA 1.303 Z: 6 3.303 1.604 0.616 0.149 1.000 0.400 CA 0.877 6 residues pruned to eliminate duplicates Z: 14 26.691 2.166 0.708 0.908 0.923 0.769 CA 1.540 16 residues pruned to eliminate duplicates Z: 14 24.100 2.122 0.756 0.905 0.846 0.615 CA 1.509 14 residues pruned to eliminate duplicates Z: 78 40.449 2.118 0.626 0.535 0.922 0.545 CB 1.403 80 residues pruned to eliminate duplicates Z: 14 29.414 2.165 0.807 0.907 1.000 0.769 CA 1.481 14 residues pruned to eliminate duplicates Z: 39 36.725 2.169 0.704 0.635 0.921 0.658 CB 1.543 39 residues pruned to eliminate duplicates Z: 48 33.421 2.165 0.718 0.537 0.851 0.617 CB 1.486 12 residues pruned to eliminate duplicates Z: 22 30.686 2.059 0.538 0.811 1.000 0.667 CA 1.613 22 residues pruned to eliminate duplicates Z: 50 41.593 2.144 0.743 0.616 0.980 0.735 CB 1.454 50 residues pruned to eliminate duplicates Z: 9 12.880 1.671 0.452 0.813 1.000 0.500 CA 1.429 9 residues pruned to eliminate duplicates Z: 47 39.439 2.171 0.787 0.566 0.870 0.587 CB 1.617 47 residues pruned to eliminate duplicates Z: 41 39.761 2.138 0.704 0.600 1.000 0.675 CB 1.568 41 residues pruned to eliminate duplicates Z: 55 33.937 2.088 0.648 0.538 0.926 0.593 CB 1.398 55 residues pruned to eliminate duplicates Z: 164 82.222 2.246 0.852 0.560 0.951 0.638 CB 1.535 210 residues pruned to eliminate duplicates Z: 9 15.461 1.928 0.528 0.744 1.000 0.625 CA 1.492 9 residues pruned to eliminate duplicates Z: 91 43.498 2.087 0.689 0.515 0.933 0.578 CB 1.374 91 residues pruned to eliminate duplicates Z: 48 36.837 2.164 0.681 0.571 0.894 0.617 CB 1.544 25 residues pruned to eliminate duplicates Z: 6 5.318 1.787 0.600 0.421 0.800 0.400 CA 1.129 6 residues pruned to eliminate duplicates Z: 61 43.766 2.150 0.616 0.573 0.950 0.667 CB 1.595 61 residues pruned to eliminate duplicates Z: 50 40.034 2.113 0.752 0.596 0.959 0.673 CB 1.469 50 residues pruned to eliminate duplicates Z: 50 40.261 2.114 0.761 0.596 0.959 0.694 CB 1.471 50 residues pruned to eliminate duplicates Z: 40 40.544 2.189 0.669 0.602 0.974 0.667 CB 1.654 40 residues pruned to eliminate duplicates Z: 61 29.931 1.984 0.532 0.517 0.917 0.600 CB 1.364 61 residues pruned to eliminate duplicates Z: 79 47.746 2.134 0.753 0.521 0.949 0.641 CB 1.493 79 residues pruned to eliminate duplicates Z: 80 45.692 2.121 0.719 0.510 0.937 0.646 CB 1.490 80 residues pruned to eliminate duplicates Z: 40 38.046 2.146 0.636 0.585 1.000 0.667 CB 1.598 25 residues pruned to eliminate duplicates Z: 6 10.567 1.750 1.037 0.626 1.000 0.400 CB 1.178 6 residues pruned to eliminate duplicates Z: 65 34.910 2.093 0.608 0.518 0.906 0.594 CB 1.406 65 residues pruned to eliminate duplicates Z: 62 26.077 2.045 0.465 0.456 0.852 0.525 CB 1.367 62 residues pruned to eliminate duplicates Z: 92 38.880 2.059 0.589 0.501 0.890 0.571 CB 1.398 92 residues pruned to eliminate duplicates Z: 43 22.318 2.032 0.643 0.388 0.857 0.524 CB 1.355 43 residues pruned to eliminate duplicates Z: 49 37.329 2.156 0.746 0.552 0.875 0.500 CB 1.556 49 residues pruned to eliminate duplicates Z: 90 42.697 2.100 0.662 0.514 0.921 0.584 CB 1.388 90 residues pruned to eliminate duplicates Z: 54 41.804 2.146 0.809 0.592 0.925 0.660 CB 1.465 54 residues pruned to eliminate duplicates Z: 47 34.912 2.181 0.605 0.572 0.913 0.522 CB 1.502 47 residues pruned to eliminate duplicates Z: 90 42.880 2.090 0.688 0.522 0.910 0.618 CB 1.385 90 residues pruned to eliminate duplicates Z: 50 38.779 2.148 0.837 0.581 0.918 0.551 CB 1.414 50 residues pruned to eliminate duplicates Z: 49 38.910 2.138 0.715 0.608 0.958 0.583 CB 1.442 49 residues pruned to eliminate duplicates Z: 49 33.998 2.148 0.646 0.540 0.917 0.542 CB 1.456 49 residues pruned to eliminate duplicates Z: 49 42.341 2.142 0.819 0.611 0.979 0.604 CB 1.443 40 residues pruned to eliminate duplicates Z: 13 25.679 2.170 0.704 0.913 1.000 0.917 CA 1.419 13 residues pruned to eliminate duplicates Z: 13 13.815 1.808 0.559 0.560 0.917 0.500 CA 1.455 13 residues pruned to eliminate duplicates Z: 23 20.662 1.932 0.721 0.482 0.955 0.591 CB 1.414 23 residues pruned to eliminate duplicates Z: 6 6.909 1.692 0.559 0.345 1.000 0.800 O 1.387 5 residues pruned to eliminate duplicates Z: 6 4.781 1.521 1.026 0.443 0.800 0.400 N 0.920 7 residues pruned to eliminate duplicates 6 1.734 1.474 0.106 0.352 0.800 0.200 CB 0.698 ? Z: 7 10.921 2.067 1.110 0.707 0.667 0.500 CB 1.270 7 residues pruned to eliminate duplicates Z: 7 12.899 2.119 0.723 0.760 0.833 0.833 CA 1.373 6 residues pruned to eliminate duplicates Z: 7 15.847 2.114 0.754 0.733 1.000 0.833 CA 1.416 7 residues pruned to eliminate duplicates Z: 7 11.922 2.131 0.510 0.703 1.000 0.667 CA 1.258 7 residues pruned to eliminate duplicates Z: 8 8.392 1.949 0.344 0.654 0.857 0.429 CB 1.224 8 residues pruned to eliminate duplicates Z: 8 7.757 1.982 0.524 0.532 0.714 0.429 CB 1.317 8 residues pruned to eliminate duplicates Z: 125 83.258 2.365 0.910 0.558 0.952 0.677 CB 1.643 125 residues pruned to eliminate duplicates Z: 112 77.337 2.380 0.867 0.535 0.964 0.550 CB 1.656 112 residues pruned to eliminate duplicates Z: 67 61.818 2.353 1.013 0.609 0.894 0.652 CB 1.620 67 residues pruned to eliminate duplicates Z: 78 64.014 2.333 0.919 0.606 0.922 0.597 CB 1.597 78 residues pruned to eliminate duplicates Z: 118 83.234 2.384 0.894 0.571 0.949 0.684 CB 1.677 118 residues pruned to eliminate duplicates Z: 21 21.370 2.175 0.736 0.528 0.900 0.600 CB 1.368 21 residues pruned to eliminate duplicates Z: 126 79.184 2.351 0.844 0.543 0.960 0.616 CB 1.631 126 residues pruned to eliminate duplicates Z: 125 77.531 2.345 0.816 0.546 0.968 0.540 CB 1.616 125 residues pruned to eliminate duplicates Z: 128 76.720 2.354 0.837 0.541 0.921 0.622 CB 1.641 128 residues pruned to eliminate duplicates Z: 126 82.490 2.365 0.889 0.559 0.960 0.616 CB 1.624 126 residues pruned to eliminate duplicates Z: 116 79.603 2.388 0.823 0.552 0.974 0.600 CB 1.664 116 residues pruned to eliminate duplicates Z: 117 78.249 2.381 0.840 0.554 0.948 0.603 CB 1.660 117 residues pruned to eliminate duplicates Z: 124 79.158 2.362 0.887 0.547 0.935 0.626 CB 1.636 124 residues pruned to eliminate duplicates Z: 117 85.885 2.395 0.923 0.573 0.948 0.629 CB 1.701 117 residues pruned to eliminate duplicates Z: 116 84.373 2.395 0.910 0.582 0.948 0.670 CB 1.678 116 residues pruned to eliminate duplicates Z: 96 72.836 2.391 0.917 0.569 0.926 0.642 CB 1.646 96 residues pruned to eliminate duplicates Z: 126 76.909 2.348 0.848 0.547 0.936 0.608 CB 1.617 126 residues pruned to eliminate duplicates Z: 126 81.565 2.361 0.919 0.556 0.928 0.592 CB 1.642 126 residues pruned to eliminate duplicates Z: 132 78.198 2.310 0.887 0.546 0.939 0.588 CB 1.597 132 residues pruned to eliminate duplicates Z: 126 83.434 2.361 0.913 0.557 0.944 0.656 CB 1.656 126 residues pruned to eliminate duplicates Z: 125 77.282 2.363 0.793 0.559 0.952 0.677 CB 1.626 125 residues pruned to eliminate duplicates Z: 125 82.320 2.376 0.845 0.557 0.968 0.597 CB 1.649 125 residues pruned to eliminate duplicates Z: 119 82.985 2.373 0.945 0.556 0.949 0.678 CB 1.652 119 residues pruned to eliminate duplicates Z: 85 77.157 2.413 0.999 0.603 0.940 0.655 CB 1.682 85 residues pruned to eliminate duplicates Z: 125 79.533 2.363 0.881 0.556 0.935 0.669 CB 1.627 125 residues pruned to eliminate duplicates Z: 126 80.473 2.357 0.874 0.563 0.944 0.648 CB 1.623 126 residues pruned to eliminate duplicates Z: 125 78.728 2.364 0.893 0.558 0.919 0.613 CB 1.624 125 residues pruned to eliminate duplicates Z: 128 77.459 2.346 0.867 0.559 0.913 0.677 CB 1.623 128 residues pruned to eliminate duplicates Z: 107 82.341 2.418 0.952 0.550 0.953 0.642 CB 1.694 107 residues pruned to eliminate duplicates Z: 126 81.517 2.354 0.895 0.553 0.952 0.568 CB 1.630 126 residues pruned to eliminate duplicates Z: 23 43.894 2.295 0.996 0.926 0.955 0.636 CB 1.501 23 residues pruned to eliminate duplicates Z: 121 81.393 2.354 0.950 0.554 0.933 0.617 CB 1.645 121 residues pruned to eliminate duplicates Z: 119 81.319 2.367 0.920 0.569 0.932 0.602 CB 1.653 119 residues pruned to eliminate duplicates Z: 124 80.713 2.328 0.939 0.551 0.943 0.569 CB 1.627 124 residues pruned to eliminate duplicates Z: 125 84.409 2.364 0.948 0.556 0.952 0.621 CB 1.639 125 residues pruned to eliminate duplicates Z: 118 79.336 2.377 0.911 0.563 0.932 0.658 CB 1.632 118 residues pruned to eliminate duplicates Z: 119 81.179 2.352 0.994 0.551 0.932 0.551 CB 1.627 119 residues pruned to eliminate duplicates Z: 22 54.126 2.374 1.466 0.927 0.952 0.714 CB 1.485 22 residues pruned to eliminate duplicates Z: 127 84.338 2.362 0.991 0.556 0.921 0.548 CB 1.644 127 residues pruned to eliminate duplicates Z: 118 80.762 2.373 0.908 0.562 0.940 0.556 CB 1.652 118 residues pruned to eliminate duplicates Z: 126 83.862 2.360 0.921 0.558 0.952 0.600 CB 1.643 126 residues pruned to eliminate duplicates Z: 113 79.995 2.368 0.979 0.535 0.955 0.500 CB 1.631 113 residues pruned to eliminate duplicates Z: 126 85.266 2.360 0.959 0.560 0.960 0.608 CB 1.622 126 residues pruned to eliminate duplicates Z: 13 30.872 2.267 1.308 0.884 0.917 0.583 CB 1.343 13 residues pruned to eliminate duplicates Z: 127 83.882 2.345 0.941 0.562 0.944 0.619 CB 1.637 126 residues pruned to eliminate duplicates Z: 23 48.642 2.473 1.372 0.836 0.909 0.682 CB 1.456 23 residues pruned to eliminate duplicates Z: 68 72.032 2.414 1.067 0.631 0.955 0.493 CB 1.632 68 residues pruned to eliminate duplicates Z: 127 80.547 2.349 0.890 0.559 0.952 0.563 CB 1.603 127 residues pruned to eliminate duplicates Z: 76 66.287 2.365 1.038 0.597 0.933 0.613 CB 1.552 76 residues pruned to eliminate duplicates Z: 126 83.662 2.364 0.920 0.565 0.952 0.624 CB 1.625 127 residues pruned to eliminate duplicates Z: 11 24.297 1.942 1.184 0.838 1.000 0.400 CB 1.354 11 residues pruned to eliminate duplicates Z: 93 73.872 2.373 1.030 0.569 0.924 0.565 CB 1.619 93 residues pruned to eliminate duplicates Z: 117 86.129 2.387 1.002 0.573 0.948 0.552 CB 1.644 117 residues pruned to eliminate duplicates Z: 96 78.160 2.395 0.995 0.576 0.937 0.589 CB 1.666 96 residues pruned to eliminate duplicates Z: 48 63.074 2.457 1.297 0.642 0.915 0.574 CB 1.560 48 residues pruned to eliminate duplicates Z: 126 81.949 2.351 0.917 0.578 0.936 0.608 CB 1.612 126 residues pruned to eliminate duplicates Z: 126 82.365 2.364 0.972 0.556 0.928 0.584 CB 1.613 126 residues pruned to eliminate duplicates Z: 119 79.323 2.369 0.933 0.539 0.941 0.534 CB 1.632 119 residues pruned to eliminate duplicates Z: 126 79.086 2.354 0.929 0.554 0.912 0.576 CB 1.621 126 residues pruned to eliminate duplicates Z: 76 68.387 2.378 1.078 0.617 0.907 0.520 CB 1.579 76 residues pruned to eliminate duplicates Z: 6 3.349 1.659 0.842 0.263 0.600 0.200 N 1.070 6 residues pruned to eliminate duplicates Z: 127 77.649 2.301 0.947 0.549 0.937 0.643 CB 1.571 127 residues pruned to eliminate duplicates Z: 68 52.402 2.285 0.813 0.458 0.940 0.597 CB 1.716 68 residues pruned to eliminate duplicates Z: 65 51.154 2.330 0.745 0.478 0.938 0.578 CB 1.715 65 residues pruned to eliminate duplicates Z: 103 78.597 2.364 1.011 0.560 0.951 0.588 CB 1.625 103 residues pruned to eliminate duplicates Z: 91 55.607 2.260 0.822 0.472 0.922 0.611 CB 1.588 91 residues pruned to eliminate duplicates Z: 130 77.496 2.321 0.930 0.544 0.915 0.574 CB 1.595 130 residues pruned to eliminate duplicates Z: 125 80.733 2.342 0.945 0.548 0.952 0.573 CB 1.596 125 residues pruned to eliminate duplicates Z: 55 39.357 2.280 0.654 0.429 0.926 0.574 CB 1.650 55 residues pruned to eliminate duplicates Z: 91 76.858 2.401 1.030 0.579 0.944 0.556 CB 1.631 91 residues pruned to eliminate duplicates Z: 121 74.887 2.348 0.854 0.548 0.942 0.617 CB 1.591 121 residues pruned to eliminate duplicates Z: 71 53.055 2.245 0.869 0.458 0.943 0.614 CB 1.674 71 residues pruned to eliminate duplicates Z: 123 74.945 2.331 0.851 0.523 0.943 0.590 CB 1.632 123 residues pruned to eliminate duplicates Z: 107 67.916 2.322 0.942 0.543 0.915 0.547 CB 1.533 107 residues pruned to eliminate duplicates Z: 105 78.414 2.390 0.978 0.559 0.942 0.683 CB 1.631 105 residues pruned to eliminate duplicates Z: 118 82.399 2.385 0.977 0.546 0.923 0.632 CB 1.673 118 residues pruned to eliminate duplicates Z: 105 71.610 2.368 0.930 0.552 0.904 0.577 CB 1.615 105 residues pruned to eliminate duplicates Z: 126 79.253 2.366 0.921 0.553 0.928 0.608 CB 1.597 126 residues pruned to eliminate duplicates Z: 127 80.957 2.346 0.903 0.545 0.952 0.595 CB 1.624 127 residues pruned to eliminate duplicates Z: 98 73.346 2.377 0.975 0.567 0.938 0.567 CB 1.584 98 residues pruned to eliminate duplicates Z: 128 77.002 2.304 0.892 0.531 0.961 0.583 CB 1.583 128 residues pruned to eliminate duplicates Z: 126 82.222 2.353 0.967 0.545 0.936 0.656 CB 1.626 126 residues pruned to eliminate duplicates Z: 125 81.206 2.362 0.935 0.550 0.935 0.613 CB 1.624 125 residues pruned to eliminate duplicates Z: 33 35.663 2.297 0.881 0.451 0.906 0.594 CB 1.693 33 residues pruned to eliminate duplicates Z: 63 58.313 2.372 0.865 0.472 0.968 0.629 CB 1.779 63 residues pruned to eliminate duplicates Z: 109 81.874 2.378 0.999 0.564 0.954 0.630 CB 1.633 109 residues pruned to eliminate duplicates Z: 112 81.406 2.382 0.928 0.560 0.964 0.604 CB 1.647 112 residues pruned to eliminate duplicates Z: 110 77.140 2.371 0.944 0.555 0.954 0.569 CB 1.592 110 residues pruned to eliminate duplicates Z: 33 37.984 2.277 0.798 0.517 0.969 0.625 CB 1.665 Z: 6 5.421 1.770 0.511 0.374 1.000 0.600 CA 1.037 6 residues pruned to eliminate duplicates Z: 109 78.434 2.350 0.985 0.565 0.926 0.648 CB 1.641 142 residues pruned to eliminate duplicates Z: 117 85.255 2.385 0.989 0.575 0.940 0.647 CB 1.652 117 residues pruned to eliminate duplicates Z: 116 79.688 2.377 0.913 0.553 0.939 0.670 CB 1.653 116 residues pruned to eliminate duplicates Z: 118 84.410 2.379 0.902 0.576 0.957 0.650 CB 1.674 118 residues pruned to eliminate duplicates Z: 118 83.638 2.340 1.024 0.550 0.949 0.564 CB 1.638 118 residues pruned to eliminate duplicates Z: 41 40.511 2.282 0.846 0.471 0.925 0.650 CB 1.693 41 residues pruned to eliminate duplicates Z: 117 85.147 2.385 0.949 0.578 0.966 0.595 CB 1.633 117 residues pruned to eliminate duplicates Z: 113 84.817 2.378 1.029 0.579 0.946 0.616 CB 1.627 113 residues pruned to eliminate duplicates Z: 126 79.903 2.350 0.930 0.565 0.928 0.656 CB 1.594 126 residues pruned to eliminate duplicates Z: 71 53.352 2.270 0.760 0.497 0.929 0.700 CB 1.724 71 residues pruned to eliminate duplicates Z: 62 50.332 2.301 0.845 0.465 0.902 0.721 CB 1.744 62 residues pruned to eliminate duplicates Z: 126 83.559 2.363 0.927 0.577 0.936 0.568 CB 1.628 126 residues pruned to eliminate duplicates Z: 13 14.752 1.985 0.783 0.300 0.917 0.500 CA 1.640 Z: 6 6.846 1.875 1.109 0.363 0.800 0.800 CA 1.122 Z: 6 11.069 1.849 1.541 0.306 1.000 0.400 C 1.308 6 residues pruned to eliminate duplicates Z: 14 19.922 2.160 0.798 0.573 0.769 0.692 CB 1.723 6 residues pruned to eliminate duplicates Z: 7 5.968 1.714 0.275 0.417 0.833 0.333 CA 1.459 7 residues pruned to eliminate duplicates Z: 13 24.598 2.210 0.895 0.640 0.833 0.750 CB 1.785 14 residues pruned to eliminate duplicates 221 residues left after pruning, divided into chains as follows: A: 7 B: 22 C: 161 D: 9 E: 9 F: 13 CC for partial structure against native data = 41.94 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.515, Connect. = 0.786 for dens.mod. cycle 1 = 0.300, Contrast = 0.585, Connect. = 0.806 for dens.mod. cycle 2 = 0.300, Contrast = 0.703, Connect. = 0.825 for dens.mod. cycle 3 = 0.300, Contrast = 0.713, Connect. = 0.827 for dens.mod. cycle 4 = 0.300, Contrast = 0.726, Connect. = 0.828 for dens.mod. cycle 5 = 0.300, Contrast = 0.730, Connect. = 0.829 for dens.mod. cycle 6 = 0.300, Contrast = 0.736, Connect. = 0.830 for dens.mod. cycle 7 = 0.300, Contrast = 0.738, Connect. = 0.831 for dens.mod. cycle 8 = 0.300, Contrast = 0.741, Connect. = 0.832 for dens.mod. cycle 9 = 0.300, Contrast = 0.741, Connect. = 0.832 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.17 - 3.29 - 2.87 - 2.60 - 2.41 - 2.27 - 2.15 - 2.06 - 1.98 - 1.91 0.761 0.774 0.740 0.719 0.744 0.726 0.647 0.583 0.584 0.570 0.891 0.906 0.899 0.876 0.901 0.875 0.803 0.697 0.692 0.667 N 2472 2499 2459 2515 2489 2432 2599 2309 2465 2440 Estimated mean FOM = 0.686 Pseudo-free CC = 71.28 % Best trace (cycle 4 with CC 41.94%) was saved as ./2ess-1.9-parrot-noncs/2ess-1.9-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.7 - Setup, data input and phasing 3.2 - FFTs and peak-searches 18.7 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 577.8 - Tripeptide search 8973.5 - Chain tracing 0.0 - NCS analysis 11.3 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:01:13 Total time: 9585.74 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 160.52 Used memory is bytes: 14047048