null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:43:02 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: ./2ilb-1.6-parrot-hancs/2ilb-1.6-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2ilb-1.6-parrot-hancs/2ilb-1.6-parrot-hancs.ins Phases from ./2ilb-1.6-parrot-hancs/2ilb-1.6-parrot-hancs.phi Native data from ./2ilb-1.6-parrot-hancs/2ilb-1.6-parrot-hancs.hkl Listing output to ./2ilb-1.6-parrot-hancs/2ilb-1.6-parrot-hancs.lst Phases output to ./2ilb-1.6-parrot-hancs/2ilb-1.6-parrot-hancs.phs Poly-Ala trace output to ./2ilb-1.6-parrot-hancs/2ilb-1.6-parrot-hancs.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: C 1 2 1 Allowed origin shift code: 3 13886 Reflections read from file ./2ilb-1.6-parrot-hancs/2ilb-1.6-parrot-hancs.phi 13886 Reflections read from file ./2ilb-1.6-parrot-hancs/2ilb-1.6-parrot-hancs.hkl 13886 Unique data, highest resolution = 1.600 Angstroms Anisotropic scaling: intensities multiplied by 0.000241h^2 +0.000031k^2 -0.000265l^2 +0.000000kl +0.000555hl +0.000000hk 92 Reflections with d > 1.800 and 0 in range 1.800 > d > 1.600 added Density sharpening factor set to 1.35 Fourier grid = 128 x 256 x 31 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.624 ** -f missing ?? ** = 0.300, Contrast = 0.236, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.321, Connect. = 0.750 for dens.mod. cycle 2 = 0.300, Contrast = 0.448, Connect. = 0.786 for dens.mod. cycle 3 = 0.300, Contrast = 0.489, Connect. = 0.795 for dens.mod. cycle 4 = 0.300, Contrast = 0.515, Connect. = 0.799 for dens.mod. cycle 5 = 0.300, Contrast = 0.533, Connect. = 0.801 for dens.mod. cycle 6 = 0.300, Contrast = 0.548, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.559, Connect. = 0.803 for dens.mod. cycle 8 = 0.300, Contrast = 0.568, Connect. = 0.804 for dens.mod. cycle 9 = 0.300, Contrast = 0.575, Connect. = 0.805 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 825 peaks > 0.5 sigma used to seed fragment search Space for about 118 unique residues taking solvent into account 127 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 18.736 2.039 0.870 0.486 0.882 0.471 CB 1.369 B: 18 11.131 1.976 0.592 0.475 0.941 0.529 CB 0.935 C: 7 5.928 1.605 0.283 0.553 1.000 0.667 CB 1.117 7 residues pruned to eliminate duplicates D: 22 12.622 1.875 0.519 0.545 0.905 0.714 CB 1.023 18 residues pruned to eliminate duplicates E: 6 3.751 1.666 0.320 0.495 0.800 0.600 CB 0.958 6 residues pruned to eliminate duplicates F: 34 13.874 1.900 0.349 0.438 0.909 0.545 CB 1.105 20 residues pruned to eliminate duplicates G: 31 15.744 1.901 0.571 0.446 0.833 0.533 CB 1.221 H: 17 9.853 1.714 0.639 0.485 0.875 0.562 CB 1.017 14 residues pruned to eliminate duplicates I: 20 9.759 1.828 0.652 0.353 0.842 0.632 CB 1.031 17 residues pruned to eliminate duplicates J: 19 13.426 1.899 0.430 0.595 0.944 0.611 CB 1.127 19 residues pruned to eliminate duplicates K: 19 16.306 1.902 0.915 0.443 0.889 0.611 CB 1.258 17 residues pruned to eliminate duplicates L: 20 17.489 1.954 0.786 0.527 0.842 0.684 CB 1.331 20 residues pruned to eliminate duplicates M: 66 23.262 1.916 0.765 0.409 0.862 0.600 CB 1.089 79 residues pruned to eliminate duplicates N: 15 15.500 1.931 0.813 0.402 0.929 0.429 CA 1.414 15 residues pruned to eliminate duplicates O: 18 14.099 2.009 0.591 0.569 0.941 0.706 CB 1.064 18 residues pruned to eliminate duplicates P: 25 13.506 1.827 0.605 0.384 0.875 0.583 CB 1.216 8 residues pruned to eliminate duplicates Q: 6 8.810 1.732 1.366 0.688 1.000 0.800 CB 0.809 6 residues pruned to eliminate duplicates R: 19 10.805 1.912 0.722 0.341 0.778 0.556 CB 1.182 19 residues pruned to eliminate duplicates S: 13 11.229 1.842 0.392 0.499 0.917 0.750 CA 1.380 12 residues pruned to eliminate duplicates T: 27 18.538 1.936 0.793 0.489 0.846 0.538 CB 1.252 27 residues pruned to eliminate duplicates U: 38 17.667 1.900 0.626 0.444 0.784 0.514 CB 1.271 38 residues pruned to eliminate duplicates V: 7 6.890 1.673 0.600 0.560 0.833 0.667 CA 1.190 7 residues pruned to eliminate duplicates W: 10 6.217 1.567 0.670 0.461 0.889 0.444 CB 0.927 10 residues pruned to eliminate duplicates X: 17 9.341 1.927 0.349 0.536 0.875 0.625 CB 0.991 17 residues pruned to eliminate duplicates Y: 18 18.558 1.974 0.764 0.458 1.000 0.647 CB 1.349 18 residues pruned to eliminate duplicates Z: 17 11.894 1.980 0.554 0.609 0.875 0.688 CB 0.996 17 residues pruned to eliminate duplicates Z: 8 8.858 1.895 0.695 0.463 1.000 0.714 CA 1.083 8 residues pruned to eliminate duplicates Z: 14 10.765 1.772 0.971 0.407 0.923 0.462 CB 1.021 14 residues pruned to eliminate duplicates Z: 14 8.671 1.872 0.382 0.499 0.846 0.462 CB 1.099 14 residues pruned to eliminate duplicates Z: 42 20.307 1.948 0.706 0.408 0.829 0.610 CB 1.268 42 residues pruned to eliminate duplicates Z: 8 9.541 1.851 0.470 0.647 0.857 0.857 CA 1.348 8 residues pruned to eliminate duplicates Z: 8 4.684 1.725 0.099 0.428 1.000 0.714 CA 1.006 8 residues pruned to eliminate duplicates Z: 12 9.911 1.887 0.431 0.497 0.909 0.545 CA 1.222 12 residues pruned to eliminate duplicates Z: 26 19.779 1.901 0.862 0.569 0.840 0.600 CB 1.244 26 residues pruned to eliminate duplicates Z: 28 20.637 1.951 0.874 0.521 0.852 0.704 CB 1.249 28 residues pruned to eliminate duplicates Z: 7 9.750 1.785 0.463 0.597 1.000 0.833 CA 1.389 7 residues pruned to eliminate duplicates Z: 37 22.164 1.896 0.866 0.515 0.917 0.694 CB 1.123 40 residues pruned to eliminate duplicates Z: 16 13.532 2.005 0.562 0.612 0.933 0.667 CB 1.075 16 residues pruned to eliminate duplicates Z: 12 5.913 1.800 0.405 0.241 0.909 0.455 CB 1.047 12 residues pruned to eliminate duplicates Z: 16 13.788 1.998 0.688 0.641 0.867 0.800 CB 1.067 16 residues pruned to eliminate duplicates Z: 7 8.792 1.685 0.412 0.632 1.000 1.000 CA 1.333 7 residues pruned to eliminate duplicates Z: 43 20.418 1.968 0.814 0.432 0.786 0.619 CB 1.204 43 residues pruned to eliminate duplicates Z: 8 3.046 1.481 0.108 0.589 0.857 0.714 CB 0.751 Z: 20 10.792 1.828 0.370 0.592 0.895 0.579 CB 1.012 20 residues pruned to eliminate duplicates Z: 7 4.809 1.658 1.290 0.657 0.833 0.667 CB 0.536 7 residues pruned to eliminate duplicates Z: 9 9.567 1.835 0.764 0.532 0.875 0.625 CB 1.156 9 residues pruned to eliminate duplicates Z: 36 12.112 1.815 0.426 0.433 0.886 0.543 CB 0.957 36 residues pruned to eliminate duplicates Z: 7 5.873 1.936 -0.096 0.479 1.000 0.833 CA 1.400 7 residues pruned to eliminate duplicates Z: 12 7.115 1.546 0.565 0.429 0.818 0.636 CB 1.167 12 residues pruned to eliminate duplicates Z: 31 14.538 1.832 0.477 0.453 0.933 0.633 CB 1.103 28 residues pruned to eliminate duplicates Z: 13 10.083 1.827 0.263 0.540 0.917 0.583 CA 1.324 11 residues pruned to eliminate duplicates Z: 8 6.507 1.769 0.392 0.651 0.857 0.857 CA 1.012 8 residues pruned to eliminate duplicates Z: 26 11.373 1.723 0.323 0.415 0.920 0.560 CB 1.185 25 residues pruned to eliminate duplicates Z: 27 18.113 1.893 0.752 0.514 0.846 0.692 CB 1.248 27 residues pruned to eliminate duplicates Z: 17 7.697 1.692 0.425 0.357 0.875 0.625 CB 1.064 17 residues pruned to eliminate duplicates Z: 18 10.975 1.809 0.798 0.303 0.824 0.471 CB 1.237 18 residues pruned to eliminate duplicates Z: 34 17.713 1.892 0.730 0.441 0.909 0.545 CB 1.102 34 residues pruned to eliminate duplicates Z: 9 3.572 1.426 1.029 0.314 0.750 0.375 CA 0.714 9 residues pruned to eliminate duplicates Z: 38 16.075 1.848 0.584 0.417 0.865 0.541 CB 1.139 38 residues pruned to eliminate duplicates Z: 22 14.167 1.907 0.768 0.416 0.857 0.619 CB 1.168 22 residues pruned to eliminate duplicates Z: 12 4.798 1.545 0.606 0.350 0.727 0.455 CB 0.943 6 residues pruned to eliminate duplicates Z: 28 12.229 1.909 0.374 0.463 0.852 0.593 CB 1.093 28 residues pruned to eliminate duplicates Z: 9 5.399 1.536 0.578 0.622 0.875 0.875 CB 0.802 9 residues pruned to eliminate duplicates Z: 12 9.440 1.824 0.415 0.477 0.818 0.636 CA 1.379 12 residues pruned to eliminate duplicates Z: 8 7.022 1.646 0.585 0.571 0.714 0.714 N 1.329 8 residues pruned to eliminate duplicates Z: 7 5.014 1.675 0.208 0.518 0.833 0.500 CB 1.193 7 residues pruned to eliminate duplicates Z: 17 11.302 1.845 0.802 0.404 0.812 0.500 CB 1.157 17 residues pruned to eliminate duplicates Z: 24 10.136 1.782 0.566 0.512 0.783 0.609 CB 0.956 24 residues pruned to eliminate duplicates Z: 38 17.182 1.908 0.761 0.369 0.811 0.486 CB 1.194 38 residues pruned to eliminate duplicates Z: 6 5.598 1.329 0.799 0.611 1.000 0.400 C 0.942 Z: 6 4.415 1.601 0.149 0.536 1.000 0.600 CB 1.036 6 residues pruned to eliminate duplicates Z: 23 10.434 1.922 0.461 0.514 0.818 0.545 CB 0.955 23 residues pruned to eliminate duplicates Z: 6 3.361 1.530 0.307 0.563 0.800 0.400 CA 0.884 Z: 14 14.369 1.831 0.969 0.536 0.846 0.692 CB 1.261 14 residues pruned to eliminate duplicates Z: 27 12.173 1.855 0.514 0.464 0.808 0.615 CB 1.092 27 residues pruned to eliminate duplicates Z: 16 13.372 1.919 0.487 0.559 0.933 0.733 CB 1.224 16 residues pruned to eliminate duplicates Z: 6 4.230 1.432 0.009 0.606 1.000 0.400 CB 1.183 Z: 17 9.011 1.768 0.547 0.344 0.812 0.562 CA 1.201 17 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 100 B: 12 CC for partial structure against native data = 31.12 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.317, Connect. = 0.754 for dens.mod. cycle 1 = 0.300, Contrast = 0.369, Connect. = 0.767 for dens.mod. cycle 2 = 0.300, Contrast = 0.452, Connect. = 0.795 for dens.mod. cycle 3 = 0.300, Contrast = 0.469, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.488, Connect. = 0.802 for dens.mod. cycle 5 = 0.300, Contrast = 0.502, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.516, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.526, Connect. = 0.807 for dens.mod. cycle 8 = 0.300, Contrast = 0.537, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 0.545, Connect. = 0.809 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 859 peaks > 0.5 sigma used to seed fragment search Space for about 118 unique residues taking solvent into account 147 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.611 1.801 0.574 0.535 1.000 0.667 CB 1.059 B: 27 19.344 2.099 0.688 0.491 0.769 0.577 CB 1.404 C: 11 18.537 2.073 0.977 0.656 0.900 0.800 CB 1.375 D: 18 18.013 2.033 0.642 0.461 0.882 0.471 CA 1.545 19 residues pruned to eliminate duplicates E: 22 13.096 1.862 0.347 0.490 0.952 0.524 CB 1.207 F: 18 19.829 2.026 0.866 0.520 0.941 0.706 CB 1.325 7 residues pruned to eliminate duplicates G: 38 18.694 1.987 0.476 0.438 0.892 0.486 CB 1.252 22 residues pruned to eliminate duplicates H: 13 15.543 2.096 0.646 0.715 0.833 0.750 CB 1.285 13 residues pruned to eliminate duplicates I: 18 14.420 1.986 0.604 0.525 0.941 0.647 CB 1.139 18 residues pruned to eliminate duplicates J: 26 21.595 2.009 0.858 0.505 0.840 0.600 CB 1.370 39 residues pruned to eliminate duplicates K: 42 31.521 2.102 0.728 0.491 0.927 0.634 CB 1.476 66 residues pruned to eliminate duplicates L: 24 17.152 2.120 0.570 0.333 0.913 0.435 CB 1.413 24 residues pruned to eliminate duplicates M: 17 17.247 2.069 0.699 0.559 0.938 0.688 CB 1.235 N: 20 15.883 2.033 0.490 0.587 0.947 0.737 CB 1.169 17 residues pruned to eliminate duplicates O: 33 16.166 1.886 0.558 0.490 0.812 0.562 CB 1.209 21 residues pruned to eliminate duplicates P: 34 22.808 2.064 0.784 0.444 0.879 0.545 CB 1.299 12 residues pruned to eliminate duplicates Q: 43 30.161 2.121 0.776 0.490 0.857 0.500 CB 1.456 43 residues pruned to eliminate duplicates R: 15 11.706 2.155 0.617 0.321 0.786 0.500 CA 1.391 15 residues pruned to eliminate duplicates S: 23 22.805 2.072 0.600 0.545 0.909 0.682 CB 1.543 23 residues pruned to eliminate duplicates T: 12 16.220 2.185 0.654 0.471 1.000 0.636 CA 1.393 12 residues pruned to eliminate duplicates U: 30 22.128 2.081 0.654 0.414 0.862 0.448 CB 1.515 30 residues pruned to eliminate duplicates V: 12 11.392 2.014 0.446 0.459 0.909 0.818 CB 1.353 12 residues pruned to eliminate duplicates W: 9 11.947 2.185 0.618 0.439 0.875 0.750 CA 1.453 9 residues pruned to eliminate duplicates X: 12 20.432 2.068 0.608 0.722 0.909 0.818 CB 1.667 12 residues pruned to eliminate duplicates Y: 38 16.989 1.952 0.459 0.442 0.892 0.514 CB 1.168 33 residues pruned to eliminate duplicates Z: 12 8.692 1.916 0.362 0.515 0.727 0.545 CB 1.360 Z: 13 12.204 1.915 0.504 0.535 0.917 0.750 CA 1.290 25 residues pruned to eliminate duplicates Z: 14 7.703 1.791 0.556 0.420 0.692 0.385 CB 1.205 10 residues pruned to eliminate duplicates Z: 28 18.232 1.912 0.486 0.517 0.889 0.593 CB 1.366 28 residues pruned to eliminate duplicates Z: 16 18.273 2.065 0.597 0.659 1.000 0.800 CB 1.234 16 residues pruned to eliminate duplicates Z: 9 10.555 1.764 0.795 0.583 0.875 0.750 C 1.244 9 residues pruned to eliminate duplicates Z: 34 23.531 2.027 0.544 0.467 0.879 0.545 CA 1.540 34 residues pruned to eliminate duplicates Z: 48 31.298 2.125 0.865 0.440 0.851 0.574 CB 1.439 40 residues pruned to eliminate duplicates Z: 7 9.262 2.114 0.600 0.376 0.833 0.500 CA 1.531 Z: 12 9.290 1.800 0.740 0.451 0.727 0.545 CB 1.293 12 residues pruned to eliminate duplicates Z: 37 18.072 1.911 0.537 0.446 0.889 0.583 CB 1.220 74 residues pruned to eliminate duplicates Z: 40 24.522 2.069 0.610 0.401 0.846 0.462 CB 1.546 40 residues pruned to eliminate duplicates Z: 11 7.211 1.858 0.085 0.409 1.000 0.700 CA 1.244 11 residues pruned to eliminate duplicates Z: 19 20.443 2.070 0.554 0.622 0.889 0.667 CB 1.501 15 residues pruned to eliminate duplicates Z: 12 10.058 1.804 0.702 0.449 0.909 0.545 CB 1.144 12 residues pruned to eliminate duplicates Z: 9 9.886 1.709 0.824 0.510 0.875 0.750 CA 1.269 9 residues pruned to eliminate duplicates Z: 39 16.830 1.911 0.461 0.402 0.895 0.553 CB 1.213 Z: 10 5.079 1.751 0.289 0.540 0.556 0.556 CB 1.298 10 residues pruned to eliminate duplicates Z: 23 20.060 1.948 0.521 0.519 0.955 0.727 CB 1.485 10 residues pruned to eliminate duplicates Z: 35 15.327 1.957 0.370 0.442 0.824 0.529 CB 1.263 35 residues pruned to eliminate duplicates Z: 22 22.991 2.056 0.705 0.477 0.857 0.429 CB 1.709 22 residues pruned to eliminate duplicates Z: 7 4.751 1.857 0.181 0.577 0.833 0.500 CB 0.986 Z: 17 17.429 2.026 0.763 0.611 0.938 0.750 CB 1.171 18 residues pruned to eliminate duplicates Z: 34 17.593 1.976 0.639 0.390 0.848 0.424 CB 1.252 34 residues pruned to eliminate duplicates Z: 9 6.079 1.698 0.392 0.498 0.875 0.375 CB 1.041 9 residues pruned to eliminate duplicates Z: 7 5.131 1.982 0.474 0.317 0.667 0.333 CB 1.317 Z: 39 18.957 1.950 0.545 0.415 0.921 0.474 CB 1.212 38 residues pruned to eliminate duplicates Z: 37 17.600 2.001 0.361 0.480 0.917 0.528 CB 1.199 37 residues pruned to eliminate duplicates Z: 23 18.302 2.031 0.758 0.455 0.773 0.636 CB 1.481 23 residues pruned to eliminate duplicates Z: 18 14.703 1.952 0.508 0.545 0.882 0.647 CB 1.315 16 residues pruned to eliminate duplicates Z: 39 21.636 2.104 0.651 0.395 0.868 0.605 CB 1.300 87 residues pruned to eliminate duplicates Z: 30 19.495 2.038 0.616 0.494 0.793 0.621 CB 1.394 30 residues pruned to eliminate duplicates Z: 23 22.614 2.044 0.761 0.494 0.864 0.682 CB 1.561 23 residues pruned to eliminate duplicates Z: 15 6.413 1.844 0.413 0.315 0.643 0.286 CB 1.256 Z: 12 6.868 1.854 0.826 0.454 0.636 0.545 CB 1.008 12 residues pruned to eliminate duplicates Z: 27 25.733 2.126 0.842 0.495 0.846 0.615 CB 1.531 34 residues pruned to eliminate duplicates Z: 32 18.053 1.997 0.417 0.469 0.935 0.452 CB 1.264 Z: 22 16.862 2.037 0.635 0.456 0.810 0.619 CB 1.428 22 residues pruned to eliminate duplicates Z: 19 10.862 1.901 0.331 0.377 0.944 0.611 CB 1.222 19 residues pruned to eliminate duplicates Z: 16 14.751 2.041 0.491 0.589 0.933 0.733 CB 1.231 19 residues pruned to eliminate duplicates Z: 7 2.597 1.565 0.032 0.364 0.667 0.333 CB 1.140 7 residues pruned to eliminate duplicates Z: 12 9.442 2.083 0.244 0.355 1.000 0.364 CA 1.284 12 residues pruned to eliminate duplicates Z: 25 18.636 1.930 0.749 0.418 0.792 0.458 CB 1.552 25 residues pruned to eliminate duplicates Z: 34 17.741 1.989 0.425 0.396 0.909 0.576 CB 1.339 78 residues pruned to eliminate duplicates Z: 7 2.823 1.442 0.453 0.412 0.833 0.333 CA 0.724 Z: 42 28.714 2.152 0.797 0.432 0.829 0.512 CB 1.500 28 residues pruned to eliminate duplicates Z: 26 20.306 2.048 0.527 0.463 0.880 0.520 CB 1.532 26 residues pruned to eliminate duplicates Z: 15 17.924 2.150 0.512 0.683 1.000 0.786 CB 1.246 Z: 47 17.421 1.934 0.466 0.385 0.891 0.500 CB 1.148 23 residues pruned to eliminate duplicates Z: 22 16.719 2.123 0.729 0.395 0.810 0.476 CB 1.372 22 residues pruned to eliminate duplicates Z: 8 7.381 1.536 0.528 0.497 1.000 0.571 CB 1.193 8 residues pruned to eliminate duplicates Z: 39 17.630 1.986 0.514 0.444 0.842 0.579 CB 1.196 35 residues pruned to eliminate duplicates Z: 31 22.998 2.070 0.782 0.508 0.833 0.600 CB 1.355 31 residues pruned to eliminate duplicates Z: 22 16.335 1.908 0.642 0.430 0.810 0.571 CB 1.511 22 residues pruned to eliminate duplicates Z: 38 22.754 1.999 0.543 0.479 0.919 0.649 CB 1.348 38 residues pruned to eliminate duplicates Z: 7 4.191 1.681 0.062 0.495 1.000 0.333 CB 0.963 Z: 7 3.438 1.396 0.307 0.520 1.000 0.667 CA 0.754 7 residues pruned to eliminate duplicates Z: 14 10.604 1.888 0.381 0.339 0.923 0.462 CB 1.456 13 residues pruned to eliminate duplicates Z: 46 21.674 2.038 0.555 0.421 0.889 0.578 CB 1.245 54 residues pruned to eliminate duplicates Z: 22 20.311 1.996 0.498 0.508 1.000 0.762 CB 1.470 22 residues pruned to eliminate duplicates Z: 16 11.935 1.808 0.726 0.407 0.800 0.533 CA 1.361 16 residues pruned to eliminate duplicates Z: 52 28.767 2.082 0.736 0.423 0.824 0.627 CB 1.466 52 residues pruned to eliminate duplicates Z: 45 23.950 2.081 0.548 0.422 0.864 0.545 CB 1.407 45 residues pruned to eliminate duplicates Z: 12 13.249 1.944 0.413 0.539 0.909 0.636 CA 1.539 12 residues pruned to eliminate duplicates Z: 72 31.140 2.021 0.627 0.411 0.859 0.592 CB 1.436 72 residues pruned to eliminate duplicates Z: 18 11.134 1.811 0.579 0.315 0.882 0.412 CA 1.314 18 residues pruned to eliminate duplicates Z: 29 16.896 2.021 0.732 0.356 0.786 0.464 CB 1.356 29 residues pruned to eliminate duplicates Z: 31 28.819 2.114 0.897 0.543 0.867 0.733 CB 1.452 31 residues pruned to eliminate duplicates Z: 32 27.039 2.126 0.681 0.569 0.871 0.645 CB 1.459 32 residues pruned to eliminate duplicates Z: 11 4.293 1.661 0.396 0.305 0.800 0.400 CB 0.909 11 residues pruned to eliminate duplicates Z: 7 4.263 1.424 0.670 0.573 0.833 0.333 CA 0.819 Z: 20 19.961 2.023 0.808 0.508 0.789 0.579 CB 1.574 20 residues pruned to eliminate duplicates Z: 13 8.234 1.962 0.307 0.279 1.000 0.583 CB 1.190 13 residues pruned to eliminate duplicates Z: 20 12.583 1.732 0.555 0.531 0.789 0.474 CB 1.317 20 residues pruned to eliminate duplicates Z: 7 13.207 2.157 0.611 0.496 1.000 0.833 CA 1.559 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 46 21.815 2.030 0.551 0.439 0.889 0.600 CB 1.238 46 residues pruned to eliminate duplicates Z: 6 3.091 1.067 0.728 0.355 1.000 0.400 C 0.877 6 residues pruned to eliminate duplicates Z: 38 17.690 1.971 0.434 0.437 0.865 0.432 CB 1.270 38 residues pruned to eliminate duplicates Z: 38 18.529 2.005 0.410 0.468 0.892 0.486 CB 1.248 38 residues pruned to eliminate duplicates Z: 24 12.861 1.879 0.463 0.357 0.826 0.435 CB 1.379 22 residues pruned to eliminate duplicates Z: 6 8.083 1.820 0.778 0.303 1.000 0.600 CA 1.392 6 residues pruned to eliminate duplicates Z: 25 12.503 2.052 0.499 0.265 0.792 0.542 CB 1.369 25 residues pruned to eliminate duplicates Z: 49 26.403 2.118 0.624 0.402 0.875 0.479 CB 1.404 49 residues pruned to eliminate duplicates Z: 32 17.386 2.109 0.601 0.348 0.806 0.516 CB 1.352 32 residues pruned to eliminate duplicates Z: 36 21.152 1.983 0.710 0.391 0.914 0.600 CB 1.294 36 residues pruned to eliminate duplicates Z: 74 30.314 2.081 0.510 0.392 0.877 0.575 CB 1.443 74 residues pruned to eliminate duplicates Z: 42 24.196 2.040 0.563 0.456 0.854 0.537 CB 1.453 42 residues pruned to eliminate duplicates Z: 36 27.045 2.129 0.719 0.442 0.886 0.629 CB 1.498 36 residues pruned to eliminate duplicates Z: 12 14.522 2.194 0.627 0.419 1.000 0.636 CA 1.335 12 residues pruned to eliminate duplicates Z: 39 22.524 2.094 0.637 0.408 0.816 0.526 CB 1.439 39 residues pruned to eliminate duplicates Z: 14 12.602 2.010 0.713 0.306 1.000 0.538 CA 1.259 14 residues pruned to eliminate duplicates Z: 14 14.663 1.971 0.625 0.437 1.000 0.385 CA 1.355 14 residues pruned to eliminate duplicates Z: 41 24.220 2.073 0.717 0.407 0.825 0.500 CB 1.437 41 residues pruned to eliminate duplicates Z: 20 13.785 2.085 0.540 0.377 0.842 0.579 CA 1.334 20 residues pruned to eliminate duplicates Z: 40 19.186 1.912 0.539 0.417 0.897 0.538 CB 1.268 40 residues pruned to eliminate duplicates Z: 75 34.019 2.096 0.576 0.427 0.905 0.568 CB 1.426 75 residues pruned to eliminate duplicates Z: 19 16.998 2.194 0.771 0.423 0.778 0.556 CA 1.436 19 residues pruned to eliminate duplicates Z: 30 20.501 2.018 0.616 0.503 0.862 0.552 CB 1.350 30 residues pruned to eliminate duplicates Z: 42 28.115 2.126 0.803 0.430 0.829 0.561 CB 1.485 42 residues pruned to eliminate duplicates Z: 30 21.363 2.107 0.720 0.482 0.793 0.586 CB 1.405 30 residues pruned to eliminate duplicates Z: 30 20.343 2.115 0.775 0.389 0.793 0.586 CB 1.427 30 residues pruned to eliminate duplicates Z: 38 23.895 2.059 0.815 0.437 0.811 0.622 CB 1.384 38 residues pruned to eliminate duplicates Z: 40 22.548 2.059 0.527 0.420 0.846 0.590 CB 1.475 40 residues pruned to eliminate duplicates Z: 37 24.621 2.111 0.755 0.436 0.806 0.611 CB 1.469 37 residues pruned to eliminate duplicates Z: 46 31.187 2.038 0.759 0.536 0.889 0.622 CB 1.409 46 residues pruned to eliminate duplicates Z: 30 21.214 2.059 0.799 0.417 0.862 0.586 CB 1.345 30 residues pruned to eliminate duplicates Z: 26 19.423 1.899 0.773 0.434 0.880 0.560 CA 1.404 26 residues pruned to eliminate duplicates Z: 46 30.797 2.176 0.781 0.417 0.844 0.622 CB 1.529 46 residues pruned to eliminate duplicates Z: 30 21.442 2.044 0.789 0.480 0.793 0.448 CB 1.401 30 residues pruned to eliminate duplicates Z: 21 21.292 2.036 0.834 0.478 0.850 0.550 CB 1.533 21 residues pruned to eliminate duplicates Z: 24 21.793 2.061 0.824 0.511 0.826 0.565 CB 1.447 24 residues pruned to eliminate duplicates Z: 24 20.835 2.095 0.746 0.434 0.826 0.522 CB 1.539 24 residues pruned to eliminate duplicates Z: 29 24.874 2.100 0.806 0.497 0.857 0.536 CB 1.450 29 residues pruned to eliminate duplicates Z: 24 20.382 2.097 0.620 0.456 0.826 0.565 CB 1.583 24 residues pruned to eliminate duplicates Z: 25 22.585 2.072 0.828 0.490 0.833 0.500 CB 1.475 25 residues pruned to eliminate duplicates Z: 23 23.935 2.119 0.784 0.468 0.864 0.591 CB 1.614 23 residues pruned to eliminate duplicates Z: 30 18.033 2.026 0.649 0.469 0.828 0.655 CB 1.250 30 residues pruned to eliminate duplicates Z: 37 27.085 2.116 0.818 0.480 0.833 0.667 CB 1.437 37 residues pruned to eliminate duplicates Z: 21 20.269 2.119 0.886 0.443 0.750 0.550 CB 1.604 21 residues pruned to eliminate duplicates Z: 24 21.710 2.032 0.633 0.467 0.957 0.652 CB 1.475 24 residues pruned to eliminate duplicates Z: 36 24.134 2.018 0.496 0.466 0.914 0.600 CB 1.531 36 residues pruned to eliminate duplicates Z: 50 28.082 2.107 0.711 0.431 0.816 0.510 CB 1.464 50 residues pruned to eliminate duplicates Z: 51 27.556 2.111 0.716 0.419 0.860 0.560 CB 1.362 51 residues pruned to eliminate duplicates Z: 36 21.839 2.056 0.640 0.442 0.886 0.457 CB 1.312 36 residues pruned to eliminate duplicates Z: 17 18.115 2.011 0.639 0.451 0.938 0.625 CB 1.540 Z: 6 5.275 1.620 0.303 0.421 1.000 0.400 CA 1.213 6 residues pruned to eliminate duplicates Z: 34 18.374 1.960 0.477 0.433 0.939 0.576 CB 1.260 52 residues pruned to eliminate duplicates Z: 6 6.550 1.796 0.675 0.355 1.000 0.800 CB 1.139 6 1.852 1.636 0.030 0.203 1.000 0.400 CA 0.699 ? Z: 6 5.895 1.658 0.291 0.469 1.000 0.200 CB 1.272 Z: 6 4.501 1.388 0.278 0.478 1.000 0.800 O 1.160 6 residues pruned to eliminate duplicates Z: 6 3.150 1.498 0.491 0.334 0.800 0.400 CB 0.946 3 residues pruned to eliminate duplicates Z: 8 5.733 1.530 0.551 0.476 1.000 0.286 CB 0.936 7 residues pruned to eliminate duplicates Z: 6 5.682 1.701 0.293 0.663 1.000 0.600 CB 0.994 6 residues pruned to eliminate duplicates Z: 13 6.376 1.916 0.532 0.393 0.750 0.417 CB 0.937 16 residues pruned to eliminate duplicates 111 residues left after pruning, divided into chains as follows: A: 44 B: 54 C: 13 CC for partial structure against native data = 33.86 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.321, Connect. = 0.753 for dens.mod. cycle 1 = 0.300, Contrast = 0.367, Connect. = 0.768 for dens.mod. cycle 2 = 0.300, Contrast = 0.450, Connect. = 0.797 for dens.mod. cycle 3 = 0.300, Contrast = 0.464, Connect. = 0.799 for dens.mod. cycle 4 = 0.300, Contrast = 0.480, Connect. = 0.801 for dens.mod. cycle 5 = 0.300, Contrast = 0.492, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.505, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.514, Connect. = 0.807 for dens.mod. cycle 8 = 0.300, Contrast = 0.525, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 0.532, Connect. = 0.809 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 865 peaks > 0.5 sigma used to seed fragment search Space for about 118 unique residues taking solvent into account 155 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.307 2.089 0.424 0.415 0.600 0.600 CB 1.727 B: 44 27.180 2.100 0.601 0.452 0.884 0.605 CB 1.466 6 residues pruned to eliminate duplicates C: 28 16.013 2.032 0.436 0.467 0.852 0.481 CB 1.282 D: 36 20.801 2.031 0.476 0.432 0.943 0.486 CB 1.334 29 residues pruned to eliminate duplicates E: 18 12.939 1.873 0.718 0.382 0.882 0.412 CB 1.254 3 residues pruned to eliminate duplicates F: 37 19.743 2.028 0.467 0.467 0.889 0.472 CB 1.288 35 residues pruned to eliminate duplicates G: 16 11.330 1.964 0.605 0.464 0.800 0.533 CB 1.203 16 residues pruned to eliminate duplicates H: 8 7.681 1.877 0.546 0.575 0.857 0.571 CB 1.086 8 residues pruned to eliminate duplicates I: 40 18.704 1.936 0.468 0.455 0.897 0.538 CB 1.229 40 residues pruned to eliminate duplicates J: 36 17.756 2.018 0.414 0.421 0.886 0.571 CB 1.290 36 residues pruned to eliminate duplicates K: 34 18.904 1.954 0.510 0.360 0.879 0.485 CB 1.476 34 residues pruned to eliminate duplicates L: 33 23.024 1.955 0.835 0.490 0.875 0.625 CB 1.309 25 residues pruned to eliminate duplicates M: 13 8.047 1.712 0.536 0.357 0.750 0.500 N 1.375 13 residues pruned to eliminate duplicates N: 7 11.970 1.923 0.628 0.665 1.000 0.500 CB 1.341 7 residues pruned to eliminate duplicates O: 8 9.553 1.827 0.725 0.611 0.857 0.714 CA 1.204 8 residues pruned to eliminate duplicates P: 9 13.757 1.894 0.633 0.589 1.000 0.625 CA 1.444 9 residues pruned to eliminate duplicates Q: 50 33.504 2.131 0.706 0.437 0.898 0.612 CB 1.564 54 residues pruned to eliminate duplicates R: 13 15.304 1.865 0.551 0.536 1.000 0.667 CA 1.473 13 residues pruned to eliminate duplicates S: 38 19.297 2.006 0.529 0.443 0.838 0.514 CB 1.310 37 residues pruned to eliminate duplicates T: 18 13.761 1.999 0.594 0.402 0.882 0.647 CB 1.316 13 residues pruned to eliminate duplicates U: 36 17.804 1.980 0.439 0.430 0.886 0.571 CB 1.283 36 residues pruned to eliminate duplicates V: 12 9.275 1.993 0.474 0.321 0.818 0.545 CA 1.416 12 residues pruned to eliminate duplicates W: 22 14.528 1.969 0.376 0.436 0.905 0.571 CB 1.382 22 residues pruned to eliminate duplicates X: 21 17.013 2.055 0.896 0.399 0.850 0.600 CB 1.278 18 residues pruned to eliminate duplicates Y: 59 30.868 2.109 0.610 0.424 0.879 0.517 CB 1.468 49 residues pruned to eliminate duplicates Z: 20 16.595 2.062 0.440 0.583 0.895 0.684 CB 1.323 20 residues pruned to eliminate duplicates Z: 38 18.729 1.997 0.360 0.466 0.919 0.486 CB 1.277 37 residues pruned to eliminate duplicates Z: 14 11.556 1.891 0.464 0.484 0.769 0.462 CB 1.530 14 residues pruned to eliminate duplicates Z: 12 7.958 1.739 0.666 0.369 0.909 0.364 CB 1.049 12 residues pruned to eliminate duplicates Z: 16 10.204 1.848 0.868 0.435 0.667 0.467 CB 1.225 16 residues pruned to eliminate duplicates Z: 33 21.843 2.048 0.534 0.450 0.875 0.625 CB 1.478 33 residues pruned to eliminate duplicates Z: 31 18.749 2.003 0.548 0.513 0.833 0.633 CB 1.309 31 residues pruned to eliminate duplicates Z: 24 11.188 2.033 0.486 0.252 0.826 0.478 CB 1.244 25 residues pruned to eliminate duplicates Z: 22 13.239 1.860 0.211 0.449 0.952 0.571 CB 1.420 22 residues pruned to eliminate duplicates Z: 31 26.370 2.096 0.856 0.483 0.900 0.567 CB 1.400 31 residues pruned to eliminate duplicates Z: 23 17.627 2.022 0.812 0.384 0.864 0.500 CB 1.343 23 residues pruned to eliminate duplicates Z: 40 19.508 1.945 0.403 0.446 0.923 0.564 CB 1.311 40 residues pruned to eliminate duplicates Z: 38 22.483 2.082 0.583 0.450 0.865 0.568 CB 1.365 38 residues pruned to eliminate duplicates Z: 43 20.830 1.909 0.482 0.491 0.881 0.548 CB 1.301 38 residues pruned to eliminate duplicates Z: 58 28.611 2.107 0.544 0.426 0.825 0.509 CB 1.526 58 residues pruned to eliminate duplicates Z: 55 29.562 2.064 0.565 0.448 0.907 0.574 CB 1.448 55 residues pruned to eliminate duplicates Z: 43 15.011 1.954 0.276 0.343 0.833 0.381 CB 1.323 43 residues pruned to eliminate duplicates Z: 45 30.390 2.116 0.643 0.462 0.886 0.523 CB 1.545 45 residues pruned to eliminate duplicates Z: 20 16.293 1.970 0.516 0.402 0.895 0.526 CB 1.550 20 residues pruned to eliminate duplicates Z: 26 13.983 1.966 0.369 0.560 0.840 0.640 CB 1.168 26 residues pruned to eliminate duplicates Z: 14 8.224 1.937 0.409 0.470 0.846 0.615 CB 1.018 Z: 39 21.733 2.074 0.673 0.427 0.816 0.500 CB 1.344 22 residues pruned to eliminate duplicates Z: 18 11.559 1.895 0.219 0.535 0.941 0.588 CB 1.245 18 residues pruned to eliminate duplicates Z: 35 26.272 2.101 0.598 0.442 0.882 0.588 CB 1.615 19 residues pruned to eliminate duplicates Z: 8 7.076 1.789 0.281 0.649 1.000 0.571 CB 1.016 8 residues pruned to eliminate duplicates Z: 58 26.631 1.972 0.495 0.372 0.930 0.544 CB 1.476 42 residues pruned to eliminate duplicates Z: 17 13.249 1.951 0.934 0.332 0.750 0.500 CB 1.406 17 residues pruned to eliminate duplicates Z: 38 20.241 1.935 0.366 0.491 0.919 0.649 CB 1.383 38 residues pruned to eliminate duplicates Z: 10 13.849 1.944 0.487 0.590 1.000 0.778 CA 1.466 Z: 41 25.814 2.067 0.707 0.389 0.875 0.500 CA 1.487 41 residues pruned to eliminate duplicates Z: 30 19.220 1.956 0.704 0.522 0.793 0.621 CB 1.321 30 residues pruned to eliminate duplicates Z: 15 13.902 1.856 0.608 0.522 0.929 0.714 CA 1.312 15 residues pruned to eliminate duplicates Z: 9 8.686 1.798 0.667 0.459 0.750 0.750 CB 1.425 9 residues pruned to eliminate duplicates Z: 8 4.018 1.477 0.515 0.518 0.714 0.429 CB 0.933 8 residues pruned to eliminate duplicates Z: 11 5.402 1.531 0.334 0.524 0.700 0.400 CA 1.167 11 residues pruned to eliminate duplicates Z: 35 17.551 1.946 0.691 0.338 0.794 0.559 CB 1.374 35 residues pruned to eliminate duplicates Z: 9 15.620 2.133 0.388 0.715 1.000 0.750 CB 1.535 Z: 23 12.883 1.925 0.348 0.484 0.864 0.591 CB 1.245 23 residues pruned to eliminate duplicates Z: 19 10.563 1.952 0.396 0.333 0.778 0.500 CB 1.409 19 residues pruned to eliminate duplicates Z: 23 21.875 2.022 0.936 0.472 0.818 0.636 CB 1.498 23 residues pruned to eliminate duplicates Z: 15 10.427 1.836 0.401 0.354 0.929 0.357 CB 1.367 15 residues pruned to eliminate duplicates Z: 10 9.648 1.783 0.962 0.431 0.778 0.778 CA 1.271 10 residues pruned to eliminate duplicates Z: 42 26.219 2.078 0.666 0.454 0.878 0.610 CB 1.412 60 residues pruned to eliminate duplicates Z: 38 24.809 2.055 0.606 0.462 0.865 0.595 CB 1.486 38 residues pruned to eliminate duplicates Z: 23 11.695 2.006 0.731 0.442 0.545 0.409 CB 1.397 23 residues pruned to eliminate duplicates Z: 20 11.103 1.767 0.259 0.498 0.895 0.579 CB 1.282 20 residues pruned to eliminate duplicates Z: 33 23.368 2.082 0.493 0.463 0.875 0.594 CB 1.578 33 residues pruned to eliminate duplicates Z: 64 32.886 2.073 0.657 0.401 0.889 0.508 CB 1.505 64 residues pruned to eliminate duplicates Z: 49 32.835 2.146 0.642 0.488 0.875 0.562 CB 1.555 49 residues pruned to eliminate duplicates Z: 15 9.486 1.835 0.480 0.505 0.786 0.643 CB 1.182 15 residues pruned to eliminate duplicates Z: 17 16.998 1.884 0.709 0.568 0.875 0.625 CA 1.413 17 residues pruned to eliminate duplicates Z: 18 7.134 1.829 0.712 0.234 0.706 0.353 CB 1.066 22 residues pruned to eliminate duplicates Z: 14 10.928 2.021 0.320 0.522 0.846 0.692 CB 1.313 14 residues pruned to eliminate duplicates Z: 43 18.922 2.002 0.524 0.385 0.857 0.405 CB 1.262 43 residues pruned to eliminate duplicates Z: 14 10.197 1.806 0.678 0.312 0.846 0.462 CB 1.358 Z: 21 18.707 2.148 0.368 0.546 0.950 0.750 CB 1.433 34 residues pruned to eliminate duplicates Z: 21 14.979 1.872 0.671 0.440 0.850 0.500 CB 1.341 21 residues pruned to eliminate duplicates Z: 6 6.299 1.746 0.422 0.523 1.000 1.000 CB 1.110 6 residues pruned to eliminate duplicates Z: 24 19.912 2.098 0.716 0.486 0.826 0.652 CB 1.416 24 residues pruned to eliminate duplicates Z: 23 14.299 1.858 0.557 0.328 1.000 0.591 CB 1.272 24 residues pruned to eliminate duplicates Z: 17 10.657 1.916 0.349 0.334 1.000 0.438 CB 1.237 17 residues pruned to eliminate duplicates Z: 6 3.064 1.359 0.375 0.492 1.000 0.600 CB 0.739 Z: 15 13.154 1.927 0.555 0.568 0.786 0.643 CB 1.398 15 residues pruned to eliminate duplicates Z: 12 3.380 1.481 0.534 0.348 0.818 0.545 CB 0.646 12 residues pruned to eliminate duplicates Z: 25 16.885 2.051 0.622 0.394 0.833 0.417 CB 1.390 24 residues pruned to eliminate duplicates Z: 20 18.065 1.870 0.820 0.523 0.895 0.632 CA 1.330 20 residues pruned to eliminate duplicates Z: 21 14.006 1.989 0.421 0.572 0.900 0.700 CB 1.149 21 residues pruned to eliminate duplicates Z: 54 35.417 2.151 0.741 0.460 0.887 0.566 CB 1.526 54 residues pruned to eliminate duplicates Z: 13 16.881 2.154 0.469 0.591 1.000 0.667 CB 1.412 13 residues pruned to eliminate duplicates Z: 29 15.541 1.936 0.705 0.378 0.750 0.393 CB 1.351 29 residues pruned to eliminate duplicates Z: 17 8.609 1.770 0.349 0.314 0.812 0.500 CB 1.363 17 residues pruned to eliminate duplicates Z: 6 11.382 1.648 1.396 0.866 1.000 1.000 N 0.944 Z: 9 6.648 1.837 0.391 0.506 0.875 0.375 CA 1.045 9 residues pruned to eliminate duplicates Z: 21 14.050 1.997 0.434 0.559 0.900 0.650 CB 1.151 21 residues pruned to eliminate duplicates Z: 7 6.448 1.467 0.524 0.584 1.000 0.500 CB 1.086 7 residues pruned to eliminate duplicates Z: 12 7.101 1.762 0.188 0.468 0.818 0.636 CB 1.291 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 40 19.716 1.981 0.455 0.450 0.897 0.692 CB 1.286 12 residues pruned to eliminate duplicates Z: 6 2.534 1.816 0.047 0.239 0.800 0.600 CB 1.009 6 residues pruned to eliminate duplicates Z: 35 19.480 2.032 0.425 0.473 0.912 0.618 CB 1.301 35 residues pruned to eliminate duplicates Z: 53 27.141 2.103 0.570 0.423 0.885 0.577 CB 1.397 57 residues pruned to eliminate duplicates Z: 8 4.071 1.592 0.574 0.350 0.571 0.429 CB 1.263 8 residues pruned to eliminate duplicates Z: 41 18.429 1.985 0.384 0.446 0.875 0.600 CB 1.281 41 residues pruned to eliminate duplicates Z: 21 9.281 1.855 0.373 0.314 0.750 0.400 CA 1.334 21 residues pruned to eliminate duplicates Z: 22 13.815 1.908 0.408 0.387 0.857 0.524 CA 1.475 20 residues pruned to eliminate duplicates Z: 6 3.583 1.480 0.315 0.313 1.000 0.600 N 1.013 6 residues pruned to eliminate duplicates Z: 20 18.018 2.085 0.482 0.596 0.947 0.632 CB 1.288 20 residues pruned to eliminate duplicates Z: 21 12.634 1.941 0.491 0.497 0.800 0.550 CB 1.224 21 residues pruned to eliminate duplicates Z: 20 12.723 2.075 0.375 0.522 0.842 0.632 CB 1.189 20 residues pruned to eliminate duplicates Z: 18 14.708 2.088 0.385 0.579 0.882 0.529 CB 1.296 18 residues pruned to eliminate duplicates Z: 24 18.059 2.166 0.640 0.462 0.826 0.565 CB 1.334 24 residues pruned to eliminate duplicates Z: 35 16.661 2.025 0.371 0.361 0.882 0.471 CB 1.355 35 residues pruned to eliminate duplicates Z: 20 11.320 2.013 0.451 0.515 0.684 0.579 CB 1.281 20 residues pruned to eliminate duplicates Z: 37 17.451 2.011 0.374 0.415 0.889 0.500 CB 1.295 37 residues pruned to eliminate duplicates Z: 35 18.098 2.023 0.361 0.401 0.912 0.559 CB 1.373 35 residues pruned to eliminate duplicates Z: 24 14.827 2.065 0.480 0.420 0.870 0.565 CB 1.266 24 residues pruned to eliminate duplicates Z: 14 8.112 2.121 0.391 0.245 0.769 0.385 CB 1.331 14 residues pruned to eliminate duplicates Z: 66 25.112 2.037 0.623 0.373 0.800 0.446 CB 1.350 66 residues pruned to eliminate duplicates Z: 57 25.047 2.040 0.554 0.352 0.893 0.446 CB 1.389 57 residues pruned to eliminate duplicates Z: 80 31.798 2.065 0.636 0.376 0.861 0.570 CB 1.404 80 residues pruned to eliminate duplicates Z: 24 12.965 2.055 0.460 0.300 0.826 0.435 CB 1.363 24 residues pruned to eliminate duplicates Z: 23 17.382 2.065 0.649 0.410 0.864 0.364 CB 1.385 23 residues pruned to eliminate duplicates Z: 26 15.482 2.072 0.612 0.316 0.840 0.560 CB 1.353 26 residues pruned to eliminate duplicates Z: 24 15.052 1.993 0.767 0.366 0.826 0.565 CB 1.246 24 residues pruned to eliminate duplicates Z: 12 14.397 2.181 0.602 0.397 1.000 0.545 CA 1.385 12 residues pruned to eliminate duplicates Z: 12 21.222 2.212 0.982 0.427 1.000 0.364 CA 1.575 12 residues pruned to eliminate duplicates Z: 21 11.540 2.001 0.595 0.356 0.750 0.450 CA 1.259 21 residues pruned to eliminate duplicates Z: 42 27.746 2.114 0.718 0.446 0.878 0.561 CB 1.436 42 residues pruned to eliminate duplicates Z: 34 25.296 2.082 0.816 0.437 0.848 0.576 CA 1.465 34 residues pruned to eliminate duplicates Z: 41 23.768 2.128 0.637 0.406 0.825 0.525 CB 1.443 41 residues pruned to eliminate duplicates Z: 30 23.331 2.083 0.705 0.496 0.862 0.586 CB 1.421 30 residues pruned to eliminate duplicates Z: 20 12.369 1.947 0.624 0.517 0.737 0.579 CB 1.197 20 residues pruned to eliminate duplicates Z: 10 6.264 1.715 0.531 0.371 0.778 0.333 CB 1.174 10 residues pruned to eliminate duplicates Z: 41 23.422 2.101 0.650 0.461 0.775 0.500 CB 1.435 41 residues pruned to eliminate duplicates Z: 16 13.145 2.002 0.585 0.534 0.867 0.533 CB 1.194 16 residues pruned to eliminate duplicates Z: 30 19.602 2.054 0.771 0.457 0.793 0.586 CB 1.318 30 residues pruned to eliminate duplicates Z: 45 29.819 2.128 0.735 0.470 0.841 0.568 CB 1.494 45 residues pruned to eliminate duplicates Z: 22 16.480 2.005 0.584 0.439 0.762 0.524 CB 1.582 22 residues pruned to eliminate duplicates Z: 24 19.519 2.035 0.821 0.404 0.739 0.565 CA 1.643 24 residues pruned to eliminate duplicates Z: 57 34.275 2.140 0.712 0.441 0.875 0.589 CB 1.519 57 residues pruned to eliminate duplicates Z: 55 31.675 2.093 0.713 0.433 0.852 0.519 CB 1.512 55 residues pruned to eliminate duplicates Z: 23 22.500 2.135 0.866 0.447 0.773 0.545 CB 1.646 23 residues pruned to eliminate duplicates Z: 35 29.312 2.105 0.687 0.448 0.882 0.529 CA 1.693 35 residues pruned to eliminate duplicates Z: 29 20.098 2.054 0.808 0.440 0.786 0.536 CB 1.386 29 residues pruned to eliminate duplicates Z: 39 27.839 2.099 0.538 0.439 0.895 0.579 CB 1.664 39 residues pruned to eliminate duplicates Z: 22 22.229 2.079 0.673 0.455 0.857 0.476 CB 1.703 22 residues pruned to eliminate duplicates Z: 39 29.054 2.146 0.560 0.466 0.895 0.605 CB 1.629 38 residues pruned to eliminate duplicates Z: 7 5.433 1.682 0.405 0.412 1.000 0.500 CA 1.030 Z: 6 5.052 1.688 0.271 0.392 1.000 0.400 CA 1.182 6 residues pruned to eliminate duplicates Z: 54 35.591 2.148 0.785 0.465 0.868 0.566 CB 1.523 54 residues pruned to eliminate duplicates Z: 54 33.550 2.127 0.717 0.447 0.906 0.509 CB 1.471 54 residues pruned to eliminate duplicates Z: 12 18.442 2.128 0.633 0.521 0.909 0.727 CA 1.724 12 residues pruned to eliminate duplicates Z: 40 28.585 2.085 0.496 0.459 0.923 0.590 CB 1.659 47 residues pruned to eliminate duplicates Z: 6 3.737 1.579 0.494 0.376 1.000 0.800 CB 0.809 Z: 6 4.256 1.543 1.311 0.297 0.800 0.600 CA 0.837 12 residues pruned to eliminate duplicates Z: 10 8.157 1.852 1.034 0.427 0.667 0.444 CB 1.168 10 residues pruned to eliminate duplicates Z: 7 8.703 1.970 0.630 0.637 0.833 0.667 CA 1.168 Z: 6 3.678 1.758 0.649 0.248 0.800 0.600 CA 0.949 Z: 6 5.042 1.940 0.115 0.547 1.000 0.600 CB 0.995 Z: 6 4.559 1.636 0.250 0.427 1.000 0.600 CB 1.076 6 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 99 B: 5 C: 6 CC for partial structure against native data = 32.49 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.322, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.367, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.451, Connect. = 0.794 for dens.mod. cycle 3 = 0.300, Contrast = 0.466, Connect. = 0.797 for dens.mod. cycle 4 = 0.300, Contrast = 0.482, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.494, Connect. = 0.803 for dens.mod. cycle 6 = 0.300, Contrast = 0.506, Connect. = 0.804 for dens.mod. cycle 7 = 0.300, Contrast = 0.516, Connect. = 0.805 for dens.mod. cycle 8 = 0.300, Contrast = 0.525, Connect. = 0.806 for dens.mod. cycle 9 = 0.300, Contrast = 0.533, Connect. = 0.807 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 868 peaks > 0.5 sigma used to seed fragment search Space for about 118 unique residues taking solvent into account 155 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 15.929 1.917 0.443 0.482 0.815 0.481 CB 1.385 B: 19 13.565 2.114 0.470 0.506 0.833 0.611 CB 1.227 C: 13 17.440 2.035 0.694 0.570 0.917 0.583 CB 1.489 D: 9 11.457 1.807 0.778 0.487 0.875 0.750 CB 1.459 9 residues pruned to eliminate duplicates E: 26 20.804 2.062 0.629 0.467 0.880 0.680 CB 1.455 16 residues pruned to eliminate duplicates F: 25 17.641 2.178 0.526 0.444 0.833 0.542 CB 1.378 19 residues pruned to eliminate duplicates G: 53 36.150 2.151 0.666 0.452 0.923 0.615 CB 1.592 22 residues pruned to eliminate duplicates H: 54 27.611 2.081 0.549 0.413 0.849 0.566 CB 1.518 54 residues pruned to eliminate duplicates I: 24 18.208 2.196 0.426 0.499 0.870 0.565 CB 1.395 25 residues pruned to eliminate duplicates J: 17 15.086 2.096 0.559 0.605 0.812 0.750 CB 1.285 17 residues pruned to eliminate duplicates K: 78 33.486 2.097 0.588 0.446 0.844 0.558 CB 1.436 78 residues pruned to eliminate duplicates L: 55 31.644 2.108 0.625 0.478 0.870 0.593 CB 1.477 44 residues pruned to eliminate duplicates M: 11 6.252 1.648 0.469 0.435 0.800 0.400 CA 1.092 11 residues pruned to eliminate duplicates N: 73 31.961 2.096 0.627 0.400 0.833 0.556 CB 1.472 72 residues pruned to eliminate duplicates O: 8 6.659 1.856 0.146 0.574 1.000 0.714 CB 1.101 P: 6 8.180 1.869 0.565 0.664 0.800 0.800 CA 1.343 6 residues pruned to eliminate duplicates Q: 13 12.622 1.953 0.439 0.420 0.917 0.667 CA 1.537 13 residues pruned to eliminate duplicates R: 22 21.843 2.056 0.505 0.531 0.952 0.667 CA 1.569 22 residues pruned to eliminate duplicates S: 13 16.874 2.016 0.530 0.537 0.917 0.583 CB 1.660 13 residues pruned to eliminate duplicates T: 23 15.599 1.899 0.985 0.377 0.818 0.545 CB 1.228 23 residues pruned to eliminate duplicates U: 54 35.033 2.152 0.717 0.465 0.887 0.623 CB 1.522 54 residues pruned to eliminate duplicates V: 43 20.365 1.999 0.473 0.477 0.881 0.595 CB 1.241 32 residues pruned to eliminate duplicates W: 10 9.447 2.058 0.823 0.336 0.778 0.556 CB 1.290 10 residues pruned to eliminate duplicates X: 42 24.834 2.101 0.587 0.424 0.878 0.537 CB 1.434 42 residues pruned to eliminate duplicates Y: 8 7.266 1.713 0.806 0.353 0.714 0.571 N 1.458 8 residues pruned to eliminate duplicates Z: 17 17.640 2.105 0.450 0.431 1.000 0.688 CB 1.551 17 residues pruned to eliminate duplicates Z: 18 16.818 2.074 0.330 0.634 0.941 0.706 CB 1.385 18 residues pruned to eliminate duplicates Z: 16 17.762 2.140 0.415 0.660 0.933 0.667 CB 1.400 16 residues pruned to eliminate duplicates Z: 13 13.750 2.126 0.588 0.516 0.917 0.667 CA 1.262 13 residues pruned to eliminate duplicates Z: 30 20.521 2.055 0.656 0.510 0.793 0.586 CB 1.398 30 residues pruned to eliminate duplicates Z: 30 19.023 1.996 0.594 0.457 0.862 0.586 CB 1.345 30 residues pruned to eliminate duplicates Z: 13 6.210 1.705 0.515 0.360 0.750 0.583 CB 1.076 13 residues pruned to eliminate duplicates Z: 34 21.773 2.066 0.707 0.455 0.848 0.576 CB 1.326 34 residues pruned to eliminate duplicates Z: 44 29.532 2.053 0.731 0.490 0.907 0.651 CB 1.412 44 residues pruned to eliminate duplicates Z: 13 7.722 1.657 0.384 0.453 0.833 0.583 CA 1.224 8 residues pruned to eliminate duplicates Z: 45 29.617 2.111 0.609 0.497 0.886 0.636 CB 1.488 45 residues pruned to eliminate duplicates Z: 38 17.361 1.847 0.645 0.419 0.811 0.622 CB 1.261 38 residues pruned to eliminate duplicates Z: 13 15.903 2.035 0.384 0.602 0.917 0.750 CA 1.614 13 residues pruned to eliminate duplicates Z: 29 23.758 2.077 0.469 0.475 0.929 0.536 CB 1.626 29 residues pruned to eliminate duplicates Z: 23 15.069 1.972 0.527 0.487 0.773 0.545 CB 1.400 23 residues pruned to eliminate duplicates Z: 8 11.740 1.918 0.827 0.514 0.857 0.857 CB 1.458 8 residues pruned to eliminate duplicates Z: 28 15.198 2.010 0.443 0.445 0.852 0.593 CB 1.253 28 residues pruned to eliminate duplicates Z: 13 15.809 1.991 0.888 0.458 0.917 0.583 CB 1.383 13 residues pruned to eliminate duplicates Z: 35 23.489 2.070 0.592 0.435 0.853 0.559 CB 1.533 35 residues pruned to eliminate duplicates Z: 20 21.946 2.099 1.063 0.451 0.895 0.632 CB 1.367 20 residues pruned to eliminate duplicates Z: 21 12.869 2.057 0.510 0.356 0.850 0.600 CA 1.273 21 residues pruned to eliminate duplicates Z: 40 22.768 2.042 0.658 0.452 0.821 0.564 CB 1.378 40 residues pruned to eliminate duplicates Z: 7 5.453 1.811 0.243 0.639 0.833 0.500 CB 1.042 Z: 35 20.292 1.972 0.382 0.496 0.941 0.618 CB 1.363 35 residues pruned to eliminate duplicates Z: 22 16.088 1.978 0.339 0.474 0.952 0.667 CB 1.429 22 residues pruned to eliminate duplicates Z: 6 2.711 1.802 0.467 0.298 0.600 0.400 CB 0.958 Z: 36 23.129 2.027 0.804 0.419 0.829 0.600 CA 1.404 36 residues pruned to eliminate duplicates Z: 20 9.279 1.855 0.310 0.281 0.842 0.421 CB 1.333 20 residues pruned to eliminate duplicates Z: 10 10.637 1.838 0.649 0.534 0.889 0.778 CA 1.272 10 residues pruned to eliminate duplicates Z: 12 9.723 1.730 0.528 0.481 0.909 0.455 CB 1.243 12 residues pruned to eliminate duplicates Z: 10 15.954 2.168 0.739 0.566 0.889 0.667 CB 1.489 10 residues pruned to eliminate duplicates Z: 31 23.153 2.071 0.854 0.505 0.800 0.633 CB 1.369 30 residues pruned to eliminate duplicates Z: 13 10.228 1.882 0.886 0.502 0.750 0.750 CB 1.106 13 residues pruned to eliminate duplicates Z: 24 15.378 2.022 0.650 0.469 0.826 0.565 CB 1.201 24 residues pruned to eliminate duplicates Z: 15 14.247 1.995 0.803 0.377 0.857 0.643 CB 1.407 15 residues pruned to eliminate duplicates Z: 8 7.227 1.668 0.560 0.300 1.000 0.571 CA 1.313 8 residues pruned to eliminate duplicates Z: 9 2.131 1.490 0.296 0.184 0.625 0.500 CB 0.913 9 residues pruned to eliminate duplicates Z: 32 16.638 1.970 0.393 0.506 0.839 0.581 CB 1.291 32 residues pruned to eliminate duplicates Z: 12 11.596 2.162 0.399 0.528 0.909 0.636 CB 1.237 12 residues pruned to eliminate duplicates Z: 8 6.295 1.800 0.089 0.714 1.000 0.714 CB 1.000 7 residues pruned to eliminate duplicates Z: 8 8.813 1.847 0.741 0.551 0.857 0.714 CA 1.150 8 residues pruned to eliminate duplicates Z: 15 7.638 1.832 0.221 0.337 0.929 0.571 CB 1.174 15 residues pruned to eliminate duplicates Z: 6 8.229 1.747 0.386 0.833 1.000 0.800 CA 1.140 Z: 21 18.493 2.087 0.424 0.619 0.950 0.700 CB 1.309 21 residues pruned to eliminate duplicates Z: 15 6.434 1.510 1.059 0.385 0.643 0.500 CB 0.972 15 residues pruned to eliminate duplicates Z: 53 36.546 2.150 0.749 0.441 0.904 0.615 CB 1.585 53 residues pruned to eliminate duplicates Z: 6 2.945 1.504 -0.016 0.462 0.800 0.600 O 1.157 6 residues pruned to eliminate duplicates Z: 22 19.419 2.069 0.541 0.427 0.857 0.333 CA 1.672 22 residues pruned to eliminate duplicates Z: 30 14.431 1.856 0.580 0.472 0.793 0.552 CB 1.185 28 residues pruned to eliminate duplicates 6 1.269 1.352 0.062 0.181 1.000 0.600 CB 0.580 ? Z: 18 15.720 2.058 0.737 0.413 0.824 0.588 CB 1.418 18 residues pruned to eliminate duplicates Z: 12 11.413 1.807 0.703 0.556 0.818 0.636 CB 1.294 12 residues pruned to eliminate duplicates Z: 16 10.134 1.875 0.213 0.393 0.867 0.600 CA 1.486 16 residues pruned to eliminate duplicates Z: 33 17.105 1.918 0.493 0.444 0.875 0.562 CB 1.279 33 residues pruned to eliminate duplicates Z: 16 14.371 1.929 0.726 0.598 0.800 0.733 CA 1.268 16 residues pruned to eliminate duplicates Z: 25 14.058 1.986 0.487 0.406 0.833 0.625 CB 1.287 25 residues pruned to eliminate duplicates Z: 8 5.100 1.636 0.848 0.586 0.714 0.714 CA 0.822 8 residues pruned to eliminate duplicates 6 1.525 1.248 0.297 0.294 0.600 0.600 CA 0.885 ? Z: 16 15.321 2.078 0.224 0.546 0.933 0.600 CB 1.595 16 residues pruned to eliminate duplicates Z: 12 6.453 1.671 0.102 0.466 1.000 0.364 CB 1.094 12 residues pruned to eliminate duplicates Z: 40 29.931 2.072 0.653 0.500 0.897 0.667 CB 1.559 40 residues pruned to eliminate duplicates Z: 17 5.769 1.673 0.260 0.291 0.750 0.375 CB 1.153 17 residues pruned to eliminate duplicates Z: 8 8.183 1.888 0.435 0.649 0.857 0.714 CB 1.159 8 residues pruned to eliminate duplicates Z: 33 18.640 1.960 0.484 0.407 0.875 0.562 CB 1.427 33 residues pruned to eliminate duplicates Z: 10 7.451 1.837 0.477 0.431 0.889 0.556 CA 1.106 10 residues pruned to eliminate duplicates Z: 9 16.378 2.157 0.888 0.615 0.875 0.750 CB 1.457 9 residues pruned to eliminate duplicates Z: 15 11.806 1.945 0.740 0.315 0.786 0.500 CB 1.456 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 40 18.071 1.957 0.361 0.457 0.872 0.615 CB 1.302 40 residues pruned to eliminate duplicates Z: 40 19.232 1.888 0.488 0.385 0.897 0.487 CB 1.379 40 residues pruned to eliminate duplicates Z: 24 10.188 1.831 0.244 0.353 0.870 0.391 CB 1.257 24 residues pruned to eliminate duplicates Z: 22 11.794 1.904 0.360 0.341 0.810 0.524 CA 1.461 22 residues pruned to eliminate duplicates Z: 20 11.322 1.903 0.372 0.329 0.895 0.474 CB 1.341 20 residues pruned to eliminate duplicates Z: 43 17.909 1.931 0.498 0.412 0.857 0.524 CB 1.222 43 residues pruned to eliminate duplicates Z: 11 6.124 1.710 0.372 0.411 0.700 0.300 CA 1.294 Z: 6 5.090 1.500 0.623 0.337 1.000 0.200 CA 1.118 6 residues pruned to eliminate duplicates Z: 61 27.981 2.096 0.581 0.412 0.850 0.583 CB 1.407 61 residues pruned to eliminate duplicates Z: 37 20.254 1.993 0.424 0.465 0.917 0.556 CB 1.345 37 residues pruned to eliminate duplicates Z: 40 20.261 2.002 0.522 0.448 0.821 0.564 CB 1.368 40 residues pruned to eliminate duplicates Z: 33 16.437 2.027 0.467 0.442 0.812 0.594 CB 1.276 33 residues pruned to eliminate duplicates Z: 17 21.118 2.126 0.600 0.614 1.000 0.688 CB 1.393 17 residues pruned to eliminate duplicates Z: 16 21.865 2.204 0.653 0.631 0.933 0.600 CB 1.468 16 residues pruned to eliminate duplicates Z: 37 19.993 2.044 0.458 0.433 0.917 0.500 CB 1.307 37 residues pruned to eliminate duplicates Z: 19 14.387 1.972 0.470 0.526 0.889 0.611 CB 1.283 19 residues pruned to eliminate duplicates Z: 23 17.209 2.148 0.507 0.513 0.909 0.591 CB 1.231 23 residues pruned to eliminate duplicates Z: 16 7.966 1.908 0.334 0.333 0.800 0.400 CB 1.213 16 residues pruned to eliminate duplicates Z: 27 16.326 2.091 0.587 0.458 0.846 0.577 CB 1.190 27 residues pruned to eliminate duplicates Z: 47 18.643 2.000 0.456 0.338 0.848 0.413 CB 1.329 47 residues pruned to eliminate duplicates Z: 48 17.688 1.985 0.385 0.351 0.872 0.468 CB 1.264 48 residues pruned to eliminate duplicates Z: 13 7.320 2.065 0.479 0.292 0.750 0.417 CB 1.165 13 residues pruned to eliminate duplicates Z: 11 4.132 1.864 0.414 0.219 0.700 0.200 CB 0.985 11 residues pruned to eliminate duplicates Z: 32 18.645 2.066 0.374 0.462 0.903 0.516 CB 1.357 32 residues pruned to eliminate duplicates Z: 29 15.475 2.083 0.292 0.384 0.857 0.500 CB 1.434 29 residues pruned to eliminate duplicates Z: 18 9.840 1.810 0.382 0.304 0.941 0.588 CA 1.261 18 residues pruned to eliminate duplicates Z: 30 17.798 1.989 0.515 0.410 0.897 0.517 CA 1.344 30 residues pruned to eliminate duplicates Z: 49 18.926 1.885 0.456 0.393 0.854 0.500 CB 1.305 49 residues pruned to eliminate duplicates Z: 9 6.400 1.925 0.439 0.311 0.875 0.625 CA 1.151 9 residues pruned to eliminate duplicates Z: 13 11.077 1.963 0.633 0.264 0.917 0.500 CA 1.425 13 residues pruned to eliminate duplicates Z: 29 16.153 1.951 0.695 0.269 0.929 0.571 CB 1.293 29 residues pruned to eliminate duplicates Z: 12 9.956 2.111 0.607 0.197 0.909 0.455 CA 1.396 12 residues pruned to eliminate duplicates Z: 9 12.098 1.933 0.776 0.545 0.875 0.750 CA 1.362 9 residues pruned to eliminate duplicates Z: 9 8.013 1.882 0.740 0.360 0.750 0.625 CB 1.342 Z: 7 4.459 1.415 0.653 0.430 0.833 0.667 CB 1.004 7 residues pruned to eliminate duplicates Z: 30 22.519 2.149 0.700 0.461 0.793 0.586 CB 1.501 30 residues pruned to eliminate duplicates Z: 17 15.311 2.033 0.841 0.543 0.750 0.625 CB 1.307 17 residues pruned to eliminate duplicates Z: 54 35.384 2.156 0.728 0.436 0.868 0.604 CB 1.606 54 residues pruned to eliminate duplicates Z: 25 16.768 2.014 0.950 0.387 0.750 0.625 CB 1.310 25 residues pruned to eliminate duplicates Z: 52 32.592 2.138 0.706 0.468 0.843 0.569 CB 1.533 52 residues pruned to eliminate duplicates Z: 44 28.473 2.080 0.703 0.446 0.860 0.581 CB 1.505 40 residues pruned to eliminate duplicates Z: 6 2.108 1.732 0.505 0.381 0.600 0.200 CB 0.684 6 residues pruned to eliminate duplicates Z: 35 25.207 2.094 0.624 0.419 0.882 0.588 CB 1.568 35 residues pruned to eliminate duplicates Z: 32 21.356 2.027 0.742 0.451 0.806 0.581 CB 1.417 32 residues pruned to eliminate duplicates Z: 42 27.541 2.101 0.670 0.453 0.854 0.537 CA 1.507 42 residues pruned to eliminate duplicates Z: 23 24.828 2.080 0.766 0.494 0.909 0.500 CA 1.595 23 residues pruned to eliminate duplicates Z: 51 28.476 2.124 0.573 0.425 0.860 0.560 CB 1.515 51 residues pruned to eliminate duplicates Z: 53 30.832 2.135 0.543 0.405 0.904 0.558 CB 1.586 53 residues pruned to eliminate duplicates Z: 46 23.288 2.029 0.452 0.388 0.867 0.489 CB 1.531 43 residues pruned to eliminate duplicates Z: 6 3.659 1.611 0.686 0.429 0.600 0.400 CB 1.081 6 1.351 1.442 0.845 0.463 0.800 0.800 CB 0.295 ? Z: 6 4.835 1.642 0.806 0.271 0.800 0.600 CB 1.181 Z: 6 4.077 1.696 -0.084 0.423 1.000 0.800 CA 1.273 6 residues pruned to eliminate duplicates Z: 34 25.354 2.061 0.569 0.435 0.939 0.697 CB 1.554 42 residues pruned to eliminate duplicates Z: 6 2.948 1.735 0.110 0.154 0.800 0.800 CA 1.310 Z: 7 4.612 1.445 0.597 0.488 0.833 0.167 CA 0.991 Z: 6 4.705 1.881 0.566 0.202 0.800 0.600 CB 1.271 Z: 7 5.155 1.749 0.018 0.461 1.000 0.167 CB 1.231 7 residues pruned to eliminate duplicates Z: 8 5.531 1.702 0.161 0.494 1.000 0.429 CB 1.064 9 residues pruned to eliminate duplicates 105 residues left after pruning, divided into chains as follows: A: 38 B: 54 C: 6 D: 7 CC for partial structure against native data = 31.16 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.322, Connect. = 0.747 for dens.mod. cycle 1 = 0.301, Contrast = 0.368, Connect. = 0.764 for dens.mod. cycle 2 = 0.301, Contrast = 0.459, Connect. = 0.796 for dens.mod. cycle 3 = 0.301, Contrast = 0.471, Connect. = 0.799 for dens.mod. cycle 4 = 0.301, Contrast = 0.489, Connect. = 0.801 for dens.mod. cycle 5 = 0.301, Contrast = 0.502, Connect. = 0.803 for dens.mod. cycle 6 = 0.301, Contrast = 0.515, Connect. = 0.805 for dens.mod. cycle 7 = 0.301, Contrast = 0.526, Connect. = 0.806 for dens.mod. cycle 8 = 0.301, Contrast = 0.536, Connect. = 0.808 for dens.mod. cycle 9 = 0.301, Contrast = 0.545, Connect. = 0.809 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.49 - 2.76 - 2.41 - 2.18 - 2.03 - 1.90 - 1.81 - 1.73 - 1.66 - 1.61 0.676 0.665 0.563 0.541 0.634 0.679 0.609 0.537 0.521 0.518 0.864 0.849 0.712 0.667 0.788 0.843 0.753 0.654 0.626 0.610 N 1391 1402 1380 1460 1333 1481 1318 1432 1455 1234 Estimated mean FOM = 0.595 Pseudo-free CC = 62.78 % Best trace (cycle 2 with CC 33.86%) was saved as ./2ilb-1.6-parrot-hancs/2ilb-1.6-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 1.3 - FFTs and peak-searches 7.3 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 509.0 - Tripeptide search 1436.2 - Chain tracing 0.0 - NCS analysis 2.1 - B-value refinement for trace 0.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 15:15:46 Total time: 1956.40 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 32.74 Used memory is bytes: 7711984