null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:33:24 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: ./1vpz-2.1-parrot-mrncs/1vpz-2.1-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./1vpz-2.1-parrot-mrncs/1vpz-2.1-parrot-mrncs.ins Phases from ./1vpz-2.1-parrot-mrncs/1vpz-2.1-parrot-mrncs.phi Native data from ./1vpz-2.1-parrot-mrncs/1vpz-2.1-parrot-mrncs.hkl Listing output to ./1vpz-2.1-parrot-mrncs/1vpz-2.1-parrot-mrncs.lst Phases output to ./1vpz-2.1-parrot-mrncs/1vpz-2.1-parrot-mrncs.phs Poly-Ala trace output to ./1vpz-2.1-parrot-mrncs/1vpz-2.1-parrot-mrncs.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 2 2 21 Allowed origin shift code: 5 8800 Reflections read from file ./1vpz-2.1-parrot-mrncs/1vpz-2.1-parrot-mrncs.phi 8800 Reflections read from file ./1vpz-2.1-parrot-mrncs/1vpz-2.1-parrot-mrncs.hkl 8800 Unique data, highest resolution = 2.051 Angstroms Anisotropic scaling: intensities multiplied by 0.002635h^2 +0.001815k^2 -0.000645l^2 +0.000000kl +0.000000hl +0.000000hk 43 Reflections with d > 2.251 and 0 in range 2.251 > d > 2.051 added Density sharpening factor set to 0.67 Fourier grid = 128 x 128 x 37 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.742 = 0.300, Contrast = 0.350, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.451, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.529, Connect. = 0.777 for dens.mod. cycle 3 = 0.300, Contrast = 0.552, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.564, Connect. = 0.790 for dens.mod. cycle 5 = 0.300, Contrast = 0.572, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.580, Connect. = 0.795 for dens.mod. cycle 7 = 0.300, Contrast = 0.585, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.589, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.593, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 559 peaks > 0.5 sigma used to seed fragment search Space for about 150 unique residues taking solvent into account 133 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 13.845 2.032 0.916 0.486 0.889 0.444 CB 1.353 B: 20 15.252 1.860 0.992 0.472 0.789 0.579 CB 1.231 C: 9 7.543 1.819 0.991 0.427 0.625 0.375 CB 1.270 D: 8 6.810 1.723 0.713 0.411 0.714 0.429 O 1.340 8 residues pruned to eliminate duplicates E: 13 12.466 1.868 0.534 0.421 0.917 0.583 CB 1.487 13 residues pruned to eliminate duplicates F: 26 20.957 1.871 0.923 0.469 0.800 0.560 CB 1.502 9 residues pruned to eliminate duplicates G: 16 16.852 1.846 0.807 0.539 0.867 0.600 CB 1.449 16 residues pruned to eliminate duplicates H: 28 16.799 1.836 0.748 0.454 0.852 0.556 CB 1.239 19 residues pruned to eliminate duplicates I: 9 6.663 1.778 0.891 0.434 0.625 0.500 CB 1.200 9 residues pruned to eliminate duplicates J: 17 10.559 1.873 0.292 0.374 0.875 0.375 CB 1.427 19 residues pruned to eliminate duplicates K: 10 13.405 1.669 0.546 0.874 0.889 0.556 O 1.418 L: 22 11.905 1.778 0.778 0.425 0.810 0.524 CB 1.097 21 residues pruned to eliminate duplicates M: 10 11.538 1.763 0.609 0.467 0.889 0.556 CA 1.578 10 residues pruned to eliminate duplicates N: 11 6.656 1.786 0.551 0.491 0.800 0.700 CB 0.959 O: 8 5.570 1.917 0.837 0.567 0.857 0.714 CB 0.653 8 residues pruned to eliminate duplicates P: 17 16.478 1.814 0.817 0.564 0.875 0.625 CB 1.342 17 residues pruned to eliminate duplicates Q: 19 16.672 1.924 0.905 0.453 0.778 0.611 CB 1.448 19 residues pruned to eliminate duplicates R: 11 5.746 1.621 0.552 0.356 0.900 0.400 CB 0.937 11 residues pruned to eliminate duplicates S: 8 7.324 1.805 0.969 0.560 0.857 0.571 CB 0.857 T: 28 20.879 1.846 0.767 0.507 0.852 0.593 CB 1.436 25 residues pruned to eliminate duplicates U: 12 14.243 1.807 0.706 0.590 0.909 0.636 CA 1.406 13 residues pruned to eliminate duplicates V: 16 15.099 1.877 0.563 0.475 0.867 0.667 CB 1.572 16 residues pruned to eliminate duplicates W: 15 15.749 1.859 0.966 0.481 0.857 0.429 CB 1.369 15 residues pruned to eliminate duplicates X: 8 15.833 1.962 0.692 0.667 1.000 0.857 CA 1.545 8 residues pruned to eliminate duplicates Y: 22 14.367 1.829 0.564 0.437 0.905 0.524 CB 1.293 22 residues pruned to eliminate duplicates Z: 24 20.250 1.878 0.944 0.553 0.913 0.652 CB 1.203 25 residues pruned to eliminate duplicates Z: 25 16.845 1.775 0.616 0.435 0.917 0.625 CB 1.399 27 residues pruned to eliminate duplicates Z: 22 15.692 1.895 0.817 0.484 0.810 0.619 CB 1.249 22 residues pruned to eliminate duplicates Z: 22 17.504 1.828 0.837 0.470 0.905 0.524 CB 1.296 22 residues pruned to eliminate duplicates Z: 7 7.060 1.762 0.042 0.551 1.000 0.833 CB 1.494 Z: 17 10.805 1.908 0.605 0.481 0.688 0.562 CB 1.309 17 residues pruned to eliminate duplicates Z: 14 9.818 1.758 0.798 0.449 0.846 0.538 CB 1.072 14 residues pruned to eliminate duplicates Z: 15 7.906 1.704 0.593 0.535 0.714 0.500 CB 1.053 14 residues pruned to eliminate duplicates Z: 10 14.536 1.632 0.745 0.873 1.000 0.667 O 1.239 10 residues pruned to eliminate duplicates Z: 8 9.866 1.631 0.666 0.732 0.857 0.857 CB 1.299 Z: 9 4.250 1.704 0.832 0.279 0.625 0.500 CB 0.989 Z: 8 4.353 1.662 -0.100 0.518 1.000 0.429 CB 1.080 Z: 6 3.854 1.516 1.039 0.295 0.600 0.600 CB 1.169 6 residues pruned to eliminate duplicates Z: 13 9.834 1.759 0.510 0.470 0.833 0.500 CB 1.323 13 residues pruned to eliminate duplicates Z: 16 13.013 1.855 0.605 0.497 1.000 0.800 CB 1.132 23 residues pruned to eliminate duplicates Z: 35 22.272 1.852 0.737 0.449 0.882 0.559 CB 1.418 35 residues pruned to eliminate duplicates Z: 8 4.472 1.458 0.552 0.347 0.857 0.571 CB 1.029 Z: 16 9.897 1.468 0.668 0.434 0.867 0.533 CA 1.289 17 residues pruned to eliminate duplicates Z: 12 12.137 1.671 0.499 0.900 1.000 0.909 CB 1.044 Z: 13 7.603 1.781 0.339 0.513 0.833 0.667 CB 1.090 13 residues pruned to eliminate duplicates Z: 11 15.482 1.645 0.947 0.881 1.000 0.900 CB 1.107 12 residues pruned to eliminate duplicates Z: 6 4.697 1.468 0.592 0.498 0.800 0.400 O 1.126 Z: 10 7.431 1.698 0.091 0.612 1.000 0.778 CB 1.202 Z: 11 15.691 1.692 0.778 0.839 0.900 0.700 O 1.369 11 residues pruned to eliminate duplicates Z: 8 8.194 1.690 0.596 0.535 0.857 0.714 N 1.294 Z: 12 10.598 1.651 0.730 0.438 0.818 0.636 CB 1.458 12 residues pruned to eliminate duplicates Z: 10 9.891 1.784 0.779 0.685 0.889 0.778 CB 0.986 10 residues pruned to eliminate duplicates Z: 23 12.696 1.719 0.483 0.404 0.955 0.545 CB 1.231 23 residues pruned to eliminate duplicates Z: 13 12.000 1.650 0.407 0.911 0.917 0.750 CB 1.154 13 residues pruned to eliminate duplicates Z: 6 10.635 1.818 1.151 0.654 0.800 0.800 CB 1.318 Z: 12 18.351 1.852 0.792 0.647 0.909 0.727 CB 1.598 12 residues pruned to eliminate duplicates Z: 7 7.284 1.737 1.060 0.513 0.667 0.667 CB 1.231 7 residues pruned to eliminate duplicates Z: 17 11.764 1.578 0.522 0.635 0.812 0.625 CB 1.329 13 residues pruned to eliminate duplicates Z: 18 14.372 1.838 0.956 0.530 0.824 0.529 CB 1.143 18 residues pruned to eliminate duplicates Z: 15 17.153 2.042 0.778 0.570 0.929 0.571 CB 1.271 15 residues pruned to eliminate duplicates Z: 12 12.718 1.753 0.753 0.495 0.909 0.818 CA 1.379 12 residues pruned to eliminate duplicates Z: 27 16.761 1.851 0.712 0.409 0.846 0.538 CB 1.349 27 residues pruned to eliminate duplicates Z: 10 8.779 1.516 0.468 0.834 1.000 0.778 CB 0.986 10 residues pruned to eliminate duplicates Z: 22 14.087 1.826 0.583 0.451 0.857 0.524 CB 1.305 22 residues pruned to eliminate duplicates Z: 6 7.394 1.401 1.281 0.644 1.000 1.000 CB 0.904 Z: 15 6.507 1.780 0.122 0.425 0.857 0.643 CB 1.099 Z: 10 10.383 1.585 0.423 0.899 1.000 1.000 CA 1.097 10 residues pruned to eliminate duplicates Z: 9 14.600 1.865 0.821 0.800 1.000 1.000 CB 1.169 9 residues pruned to eliminate duplicates Z: 6 4.769 1.601 0.511 0.422 0.800 0.400 N 1.195 Z: 7 6.130 1.674 0.477 0.477 1.000 0.667 CB 1.037 Z: 6 18.780 2.096 1.014 0.761 1.000 0.800 CB 1.577 6 residues pruned to eliminate duplicates Z: 6 3.378 1.510 0.649 0.491 0.600 0.600 CB 1.021 Z: 12 15.834 1.688 0.808 0.910 1.000 0.727 CB 1.109 11 residues pruned to eliminate duplicates Z: 18 6.833 1.749 0.427 0.370 0.824 0.706 CB 0.927 18 residues pruned to eliminate duplicates Z: 9 12.460 1.915 0.575 0.416 1.000 0.625 CA 1.594 9 residues pruned to eliminate duplicates Z: 11 2.428 1.414 0.115 0.322 0.700 0.500 CB 0.847 11 residues pruned to eliminate duplicates Z: 11 6.434 1.558 0.550 0.384 0.900 0.600 CB 1.059 8 residues pruned to eliminate duplicates 7 1.685 1.542 0.319 0.287 0.333 0.167 CB 1.290 ? Z: 11 15.534 1.647 0.880 0.901 1.000 0.900 CB 1.132 11 residues pruned to eliminate duplicates Z: 11 15.332 1.647 0.744 0.824 1.000 0.600 CB 1.275 11 residues pruned to eliminate duplicates Z: 7 4.075 1.812 -0.311 0.578 1.000 0.833 CB 1.235 5 residues pruned to eliminate duplicates Z: 6 2.761 1.152 0.265 0.426 1.000 0.600 O 0.916 Z: 12 14.176 1.674 0.599 0.872 1.000 0.909 CB 1.163 12 residues pruned to eliminate duplicates Z: 11 5.349 1.729 0.680 0.295 0.700 0.400 CB 1.046 11 residues pruned to eliminate duplicates Z: 20 20.544 1.720 1.178 0.590 0.895 0.632 CB 1.289 20 residues pruned to eliminate duplicates 104 residues left after pruning, divided into chains as follows: A: 82 B: 15 C: 7 CC for partial structure against native data = 37.55 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.438, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.510, Connect. = 0.766 for dens.mod. cycle 2 = 0.300, Contrast = 0.597, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.610, Connect. = 0.796 for dens.mod. cycle 4 = 0.300, Contrast = 0.620, Connect. = 0.798 for dens.mod. cycle 5 = 0.300, Contrast = 0.625, Connect. = 0.801 for dens.mod. cycle 6 = 0.300, Contrast = 0.629, Connect. = 0.801 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.802 for dens.mod. cycle 8 = 0.300, Contrast = 0.634, Connect. = 0.802 for dens.mod. cycle 9 = 0.300, Contrast = 0.635, Connect. = 0.803 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 531 peaks > 0.5 sigma used to seed fragment search Space for about 150 unique residues taking solvent into account 121 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.055 1.908 0.794 0.670 1.000 0.667 CB 0.719 B: 9 16.462 1.812 1.129 0.554 1.000 0.625 O 1.431 C: 12 15.130 2.043 0.810 0.598 0.727 0.636 CB 1.545 D: 47 27.902 1.932 0.752 0.509 0.935 0.565 CB 1.289 8 residues pruned to eliminate duplicates E: 41 30.135 1.958 0.784 0.541 0.975 0.650 CB 1.345 41 residues pruned to eliminate duplicates F: 23 9.353 1.785 0.340 0.402 0.818 0.455 CB 1.130 G: 40 25.725 1.888 0.820 0.500 0.897 0.590 CB 1.335 40 residues pruned to eliminate duplicates H: 18 19.379 1.959 0.824 0.549 0.824 0.647 CB 1.523 20 residues pruned to eliminate duplicates I: 16 15.608 2.035 0.948 0.454 0.800 0.600 CB 1.333 8 residues pruned to eliminate duplicates J: 18 20.880 1.972 0.907 0.568 0.824 0.529 CB 1.531 18 residues pruned to eliminate duplicates K: 10 17.468 1.789 0.457 0.905 1.000 0.778 CB 1.589 L: 15 12.514 1.978 0.576 0.534 0.786 0.500 CB 1.320 16 residues pruned to eliminate duplicates M: 19 17.541 1.956 0.886 0.460 0.889 0.556 CB 1.313 19 residues pruned to eliminate duplicates N: 34 28.677 2.018 1.083 0.477 0.909 0.697 CB 1.337 35 residues pruned to eliminate duplicates O: 57 35.630 1.984 0.809 0.561 0.929 0.714 CB 1.347 55 residues pruned to eliminate duplicates P: 20 18.323 1.943 0.841 0.457 0.842 0.579 CB 1.458 20 residues pruned to eliminate duplicates Q: 17 15.722 1.935 0.784 0.515 0.938 0.625 CB 1.196 17 residues pruned to eliminate duplicates R: 10 8.294 1.785 0.734 0.330 0.778 0.333 CB 1.383 8 residues pruned to eliminate duplicates S: 16 16.974 1.968 0.894 0.548 0.733 0.600 CB 1.530 15 residues pruned to eliminate duplicates T: 30 18.844 1.948 0.664 0.352 0.897 0.552 CB 1.414 30 residues pruned to eliminate duplicates U: 20 15.012 1.926 0.898 0.372 0.842 0.579 CB 1.284 20 residues pruned to eliminate duplicates V: 10 12.917 1.770 0.347 0.863 0.889 0.778 C 1.490 10 residues pruned to eliminate duplicates W: 30 21.713 2.000 0.671 0.403 0.966 0.552 CB 1.383 30 residues pruned to eliminate duplicates X: 19 8.967 1.767 0.584 0.513 0.889 0.556 CB 0.839 11 residues pruned to eliminate duplicates Y: 20 12.888 1.829 0.199 0.597 0.947 0.789 CB 1.297 21 residues pruned to eliminate duplicates Z: 8 13.132 2.063 0.498 0.576 0.857 0.571 CA 1.741 8 residues pruned to eliminate duplicates Z: 11 15.049 1.713 0.331 0.906 1.000 0.900 CB 1.484 11 residues pruned to eliminate duplicates Z: 24 11.138 1.893 0.571 0.362 0.783 0.435 CB 1.158 24 residues pruned to eliminate duplicates Z: 19 12.772 1.844 0.649 0.384 0.889 0.556 CB 1.260 19 residues pruned to eliminate duplicates Z: 12 15.524 1.751 0.713 0.909 0.909 0.818 CB 1.217 12 residues pruned to eliminate duplicates Z: 7 7.728 1.935 0.936 0.532 0.667 0.667 CB 1.225 Z: 10 11.134 1.656 0.503 0.863 0.889 0.778 CB 1.231 10 residues pruned to eliminate duplicates Z: 8 7.297 1.569 0.754 0.555 0.857 0.429 CB 1.108 Z: 14 14.061 1.683 0.316 0.873 1.000 0.923 CB 1.283 14 residues pruned to eliminate duplicates Z: 55 29.064 1.967 0.649 0.512 0.907 0.574 CB 1.328 55 residues pruned to eliminate duplicates Z: 14 16.756 2.130 1.038 0.573 0.846 0.769 CB 1.180 16 residues pruned to eliminate duplicates Z: 6 6.744 1.485 0.630 0.472 1.000 0.600 CA 1.282 Z: 8 8.001 1.545 1.022 0.695 0.857 0.857 N 0.945 Z: 11 13.142 1.553 0.639 0.873 1.000 0.700 CA 1.189 10 residues pruned to eliminate duplicates Z: 8 6.364 1.690 0.645 0.582 0.714 0.714 CB 1.120 Z: 13 15.682 1.691 0.519 0.899 1.000 0.750 CB 1.261 13 residues pruned to eliminate duplicates Z: 17 15.236 1.831 0.790 0.521 0.875 0.625 CB 1.302 18 residues pruned to eliminate duplicates Z: 16 16.888 1.952 0.673 0.580 0.800 0.667 CB 1.545 16 residues pruned to eliminate duplicates Z: 16 10.234 1.952 0.553 0.474 0.667 0.600 CB 1.343 16 residues pruned to eliminate duplicates Z: 11 13.935 1.773 0.860 0.544 0.900 0.700 CB 1.422 10 residues pruned to eliminate duplicates Z: 9 7.100 1.714 0.675 0.478 0.875 0.625 N 1.023 Z: 24 25.249 1.879 0.777 0.698 0.957 0.696 CB 1.376 24 residues pruned to eliminate duplicates Z: 57 27.239 1.922 0.520 0.535 0.946 0.732 CB 1.272 57 residues pruned to eliminate duplicates Z: 10 2.958 1.703 0.778 0.350 0.667 0.444 CB 0.574 10 residues pruned to eliminate duplicates Z: 17 11.696 1.769 0.631 0.565 0.875 0.750 CB 1.087 17 residues pruned to eliminate duplicates Z: 21 13.587 1.795 0.425 0.663 0.900 0.750 CB 1.135 39 residues pruned to eliminate duplicates Z: 19 13.414 1.925 0.574 0.482 0.944 0.500 CB 1.126 22 residues pruned to eliminate duplicates Z: 42 28.559 1.906 0.797 0.529 0.927 0.634 CB 1.365 44 residues pruned to eliminate duplicates Z: 26 14.151 1.846 0.420 0.502 0.920 0.560 CB 1.172 26 residues pruned to eliminate duplicates Z: 9 8.003 1.821 0.794 0.557 0.750 0.750 CB 1.093 9 residues pruned to eliminate duplicates Z: 12 11.878 1.711 0.504 0.853 0.909 0.727 CB 1.131 12 residues pruned to eliminate duplicates Z: 10 9.361 1.797 0.579 0.738 0.889 0.667 CB 1.000 10 residues pruned to eliminate duplicates Z: 13 7.984 1.675 0.144 0.622 1.000 0.667 CB 1.072 Z: 8 5.770 1.879 -0.023 0.490 1.000 0.571 CB 1.200 Z: 24 20.666 1.881 0.506 0.650 0.913 0.826 CB 1.448 24 residues pruned to eliminate duplicates Z: 14 14.075 2.040 0.809 0.522 0.769 0.615 CB 1.345 14 residues pruned to eliminate duplicates Z: 18 15.832 1.838 0.831 0.500 0.882 0.706 CB 1.294 15 residues pruned to eliminate duplicates Z: 6 6.642 1.768 0.757 0.665 0.800 0.800 CB 1.026 Z: 14 13.324 1.693 0.260 0.871 1.000 0.769 CB 1.264 14 residues pruned to eliminate duplicates Z: 25 21.074 1.932 0.778 0.432 0.958 0.667 CB 1.402 25 residues pruned to eliminate duplicates Z: 12 17.424 1.711 0.564 0.909 1.000 1.000 CB 1.394 11 residues pruned to eliminate duplicates Z: 10 17.254 1.727 0.789 0.903 1.000 0.778 CA 1.327 9 residues pruned to eliminate duplicates Z: 12 12.498 1.765 0.178 0.936 1.000 1.000 CB 1.262 12 residues pruned to eliminate duplicates Z: 11 10.728 1.969 0.772 0.355 0.900 0.700 CB 1.263 11 residues pruned to eliminate duplicates Z: 12 13.401 1.711 0.322 0.882 0.909 0.727 CB 1.422 12 residues pruned to eliminate duplicates Z: 11 15.648 1.753 0.394 0.827 1.000 0.600 CB 1.526 11 residues pruned to eliminate duplicates Z: 6 8.553 2.037 0.664 0.660 1.000 0.800 CB 0.973 6 residues pruned to eliminate duplicates Z: 9 13.628 1.775 0.571 0.835 0.875 0.750 C 1.480 9 residues pruned to eliminate duplicates Z: 9 4.910 1.632 0.939 0.447 0.875 0.750 CB 0.662 Z: 14 14.414 1.789 0.777 0.520 0.923 0.692 CA 1.336 Z: 12 15.839 1.706 0.493 0.840 0.909 0.636 CA 1.538 13 residues pruned to eliminate duplicates Z: 10 17.178 1.857 0.967 0.642 0.889 0.778 CB 1.545 10 residues pruned to eliminate duplicates Z: 18 18.227 1.853 0.772 0.541 0.882 0.588 CA 1.465 14 residues pruned to eliminate duplicates 6 1.850 1.574 -0.261 0.298 0.800 0.600 CB 1.114 ? Using tripeptides from previous cycle as seeds Z: 6 2.849 1.464 0.743 0.293 0.600 0.400 C 1.049 6 residues pruned to eliminate duplicates Z: 26 19.045 1.952 0.804 0.516 0.800 0.680 CB 1.331 44 residues pruned to eliminate duplicates Z: 13 20.287 1.992 0.902 0.662 0.833 0.750 CB 1.596 Z: 6 3.963 1.565 0.722 0.179 0.800 0.200 CA 1.211 6 residues pruned to eliminate duplicates Z: 12 21.056 2.016 0.916 0.649 0.909 0.818 CA 1.573 11 residues pruned to eliminate duplicates Z: 8 5.175 1.543 0.865 0.442 0.857 0.429 N 0.842 7 residues pruned to eliminate duplicates Z: 7 3.129 1.348 0.605 0.482 0.667 0.333 N 0.902 Z: 6 4.133 1.889 0.464 0.312 0.600 0.600 CA 1.372 Z: 6 11.004 1.843 1.082 0.448 1.000 0.600 CA 1.353 Z: 6 8.754 1.700 1.116 0.490 1.000 0.600 CB 1.099 4 residues pruned to eliminate duplicates Z: 6 7.308 1.734 0.928 0.410 0.800 0.600 N 1.342 20 residues pruned to eliminate duplicates 6 1.833 1.238 0.754 0.142 0.800 0.200 O 0.735 ? Z: 7 4.681 1.396 0.847 0.537 0.833 0.667 C 0.857 7 residues pruned to eliminate duplicates Z: 18 12.640 1.893 0.707 0.385 0.941 0.647 CB 1.138 18 residues pruned to eliminate duplicates Z: 7 7.477 1.878 0.843 0.650 1.000 1.000 CB 0.767 7 residues pruned to eliminate duplicates Z: 7 9.129 1.929 0.969 0.670 0.833 0.833 CB 1.006 7 residues pruned to eliminate duplicates Z: 35 18.324 1.959 0.711 0.424 0.853 0.618 CB 1.190 35 residues pruned to eliminate duplicates Z: 59 29.645 1.955 0.779 0.458 0.914 0.621 CB 1.279 79 residues pruned to eliminate duplicates Z: 7 4.113 1.575 0.631 0.262 0.833 0.500 CA 1.030 7 residues pruned to eliminate duplicates Z: 17 13.659 1.936 0.835 0.469 0.750 0.562 CB 1.322 17 residues pruned to eliminate duplicates Z: 16 18.930 1.999 0.854 0.518 0.933 0.533 CB 1.388 16 residues pruned to eliminate duplicates Z: 56 32.399 1.930 0.926 0.514 0.909 0.545 CB 1.276 56 residues pruned to eliminate duplicates Z: 16 14.788 2.088 0.843 0.493 0.800 0.467 CB 1.249 16 residues pruned to eliminate duplicates Z: 17 15.368 1.978 0.851 0.467 0.812 0.562 CB 1.336 17 residues pruned to eliminate duplicates Z: 16 16.264 1.972 0.842 0.501 0.867 0.667 CB 1.332 16 residues pruned to eliminate duplicates Z: 16 14.561 2.059 0.737 0.450 0.800 0.667 CB 1.383 16 residues pruned to eliminate duplicates Z: 23 19.919 1.935 0.922 0.530 0.909 0.727 CB 1.220 23 residues pruned to eliminate duplicates Z: 17 16.911 1.995 0.877 0.484 0.938 0.562 CB 1.224 17 residues pruned to eliminate duplicates Z: 17 12.335 1.833 0.927 0.337 0.812 0.625 CB 1.284 17 residues pruned to eliminate duplicates Z: 56 36.997 1.969 0.921 0.547 0.927 0.727 CB 1.359 56 residues pruned to eliminate duplicates Z: 6 5.531 1.490 0.910 0.320 1.000 0.600 C 1.060 6 residues pruned to eliminate duplicates Z: 13 10.480 1.856 0.784 0.427 0.833 0.667 CB 1.183 13 residues pruned to eliminate duplicates Z: 22 15.464 1.842 0.946 0.440 0.857 0.667 CB 1.169 22 residues pruned to eliminate duplicates Z: 39 31.296 1.986 0.733 0.585 0.947 0.632 CB 1.435 39 residues pruned to eliminate duplicates Z: 34 24.778 2.042 0.670 0.457 0.939 0.636 CB 1.406 34 residues pruned to eliminate duplicates Z: 40 26.257 1.892 0.716 0.542 0.923 0.538 CB 1.346 40 residues pruned to eliminate duplicates Z: 26 13.199 1.853 0.700 0.361 0.800 0.480 CB 1.216 26 residues pruned to eliminate duplicates Z: 46 29.102 1.962 0.671 0.539 0.933 0.667 CB 1.365 46 residues pruned to eliminate duplicates Z: 41 30.857 1.941 0.824 0.577 0.975 0.600 CB 1.312 41 residues pruned to eliminate duplicates Z: 41 26.806 1.940 0.661 0.513 0.950 0.575 CB 1.367 41 residues pruned to eliminate duplicates Z: 43 28.650 1.982 0.694 0.514 0.952 0.619 CB 1.363 43 residues pruned to eliminate duplicates Z: 56 30.434 1.993 0.799 0.506 0.873 0.618 CB 1.304 56 residues pruned to eliminate duplicates Z: 40 30.752 1.976 0.825 0.556 0.897 0.692 CB 1.440 40 residues pruned to eliminate duplicates Z: 43 30.335 1.930 0.815 0.524 0.952 0.643 CB 1.370 43 residues pruned to eliminate duplicates Z: 80 30.554 1.967 0.623 0.460 0.911 0.633 CB 1.231 80 residues pruned to eliminate duplicates Z: 43 28.542 1.883 0.831 0.509 0.976 0.548 CB 1.297 43 residues pruned to eliminate duplicates Z: 55 30.376 1.979 0.726 0.511 0.889 0.648 CB 1.346 55 residues pruned to eliminate duplicates Z: 41 30.800 1.957 0.747 0.599 0.950 0.800 CB 1.364 41 residues pruned to eliminate duplicates Z: 42 26.589 1.918 0.703 0.510 0.976 0.610 CB 1.290 42 residues pruned to eliminate duplicates Z: 25 22.692 1.894 0.688 0.616 0.958 0.833 CB 1.354 25 residues pruned to eliminate duplicates Z: 44 29.228 1.921 0.707 0.546 0.953 0.767 CB 1.363 44 residues pruned to eliminate duplicates Z: 19 20.658 1.863 0.652 0.755 1.000 0.667 CB 1.261 19 residues pruned to eliminate duplicates Z: 24 23.262 1.894 0.641 0.685 0.957 0.870 CB 1.376 24 residues pruned to eliminate duplicates Z: 39 28.566 1.989 0.633 0.565 0.974 0.658 CB 1.375 39 residues pruned to eliminate duplicates Z: 17 20.098 2.042 0.689 0.488 1.000 0.688 CA 1.474 17 residues pruned to eliminate duplicates Z: 9 11.248 1.836 0.350 0.644 1.000 0.625 CB 1.403 9 residues pruned to eliminate duplicates Z: 39 24.527 1.847 0.664 0.476 0.947 0.579 CB 1.399 39 residues pruned to eliminate duplicates Z: 14 14.279 1.892 0.434 0.597 0.846 0.692 CB 1.572 Z: 14 14.138 1.690 0.626 0.682 0.846 0.769 CB 1.427 12 residues pruned to eliminate duplicates Z: 12 13.042 1.791 0.372 0.701 1.000 0.727 CB 1.332 12 residues pruned to eliminate duplicates Z: 13 12.661 1.806 0.526 0.584 0.917 0.583 CB 1.335 13 residues pruned to eliminate duplicates Z: 32 20.513 1.866 0.450 0.593 0.935 0.677 CB 1.333 48 residues pruned to eliminate duplicates Z: 12 14.226 1.817 0.519 0.566 1.000 0.545 CB 1.458 Z: 11 15.411 1.785 0.303 0.849 1.000 0.900 CB 1.553 10 residues pruned to eliminate duplicates Z: 11 13.305 1.740 0.448 0.794 0.900 0.800 CA 1.434 11 residues pruned to eliminate duplicates Z: 10 14.393 1.766 0.560 0.837 0.889 0.556 C 1.465 10 residues pruned to eliminate duplicates Z: 13 12.551 1.795 0.477 0.609 0.917 0.750 CB 1.345 13 residues pruned to eliminate duplicates Z: 32 22.345 1.816 0.676 0.591 0.903 0.581 CB 1.338 45 residues pruned to eliminate duplicates Z: 41 27.924 1.954 0.642 0.552 0.975 0.725 CB 1.342 41 residues pruned to eliminate duplicates Z: 56 30.530 1.948 0.722 0.516 0.909 0.709 CB 1.328 56 residues pruned to eliminate duplicates Z: 40 30.581 1.967 0.712 0.574 0.974 0.718 CB 1.390 40 residues pruned to eliminate duplicates Z: 14 15.627 1.795 0.525 0.710 0.923 0.769 CA 1.418 14 residues pruned to eliminate duplicates Z: 42 29.323 1.923 0.751 0.542 0.976 0.659 CB 1.337 42 residues pruned to eliminate duplicates 89 residues left after pruning, divided into chains as follows: A: 13 B: 76 CC for partial structure against native data = 36.83 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.462, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.531, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.611, Connect. = 0.792 for dens.mod. cycle 3 = 0.300, Contrast = 0.619, Connect. = 0.795 for dens.mod. cycle 4 = 0.300, Contrast = 0.626, Connect. = 0.797 for dens.mod. cycle 5 = 0.300, Contrast = 0.629, Connect. = 0.800 for dens.mod. cycle 6 = 0.300, Contrast = 0.631, Connect. = 0.801 for dens.mod. cycle 7 = 0.300, Contrast = 0.632, Connect. = 0.803 for dens.mod. cycle 8 = 0.300, Contrast = 0.634, Connect. = 0.804 for dens.mod. cycle 9 = 0.300, Contrast = 0.633, Connect. = 0.804 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 508 peaks > 0.5 sigma used to seed fragment search Space for about 150 unique residues taking solvent into account 119 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 16.045 2.000 0.613 0.482 0.857 0.619 CB 1.290 B: 7 10.580 2.057 0.946 0.568 0.667 0.667 CB 1.515 C: 20 13.780 1.861 0.610 0.481 0.895 0.474 CB 1.202 2 residues pruned to eliminate duplicates D: 24 10.913 1.931 0.417 0.403 0.826 0.435 CB 1.114 24 residues pruned to eliminate duplicates E: 16 14.348 1.947 0.651 0.410 0.867 0.467 CB 1.461 16 residues pruned to eliminate duplicates F: 11 20.581 2.076 0.702 0.741 0.900 0.700 N 1.650 11 residues pruned to eliminate duplicates G: 41 33.070 1.998 0.897 0.553 0.925 0.700 CA 1.417 H: 36 27.227 2.018 0.955 0.501 0.914 0.657 CB 1.274 20 residues pruned to eliminate duplicates I: 15 20.001 2.114 0.802 0.627 0.929 0.714 CB 1.341 15 residues pruned to eliminate duplicates J: 42 36.035 1.985 0.874 0.584 0.976 0.610 CB 1.430 42 residues pruned to eliminate duplicates K: 10 6.452 1.771 0.499 0.443 0.667 0.556 CB 1.289 L: 42 33.941 1.970 0.839 0.573 0.951 0.683 CB 1.434 42 residues pruned to eliminate duplicates M: 23 20.433 1.916 1.072 0.452 0.864 0.591 CA 1.334 23 residues pruned to eliminate duplicates N: 15 18.508 1.753 0.940 0.840 0.929 0.429 CB 1.168 15 residues pruned to eliminate duplicates O: 23 10.830 1.706 0.781 0.303 0.727 0.455 CB 1.301 23 residues pruned to eliminate duplicates P: 12 19.138 2.006 0.857 0.669 0.818 0.727 N 1.619 13 residues pruned to eliminate duplicates Q: 10 12.018 1.764 0.879 0.622 0.889 0.889 CB 1.211 9 residues pruned to eliminate duplicates R: 55 38.704 2.053 0.840 0.545 0.926 0.667 CB 1.441 55 residues pruned to eliminate duplicates S: 9 7.168 1.796 0.319 0.471 0.875 0.375 CB 1.259 9 residues pruned to eliminate duplicates T: 13 17.825 1.849 0.480 0.887 1.000 0.917 CA 1.356 13 residues pruned to eliminate duplicates U: 8 9.058 1.663 0.701 0.685 0.857 0.857 CB 1.192 V: 15 18.484 1.959 0.774 0.575 0.929 0.643 CB 1.424 14 residues pruned to eliminate duplicates W: 25 13.387 1.787 0.597 0.448 0.917 0.542 CB 1.102 26 residues pruned to eliminate duplicates X: 14 15.244 1.926 0.903 0.526 0.769 0.538 CB 1.462 14 residues pruned to eliminate duplicates Y: 15 19.391 1.793 0.434 0.910 1.000 0.857 CA 1.429 15 residues pruned to eliminate duplicates Z: 42 33.246 1.987 0.809 0.559 0.976 0.683 CB 1.398 42 residues pruned to eliminate duplicates Z: 7 4.190 1.829 0.632 0.594 0.833 0.500 CB 0.629 7 residues pruned to eliminate duplicates Z: 6 6.428 1.895 0.711 0.595 0.800 0.800 N 1.012 Z: 15 14.382 1.785 0.390 0.821 0.929 0.643 CB 1.263 15 residues pruned to eliminate duplicates Z: 16 18.317 1.983 1.028 0.523 0.867 0.733 CB 1.326 16 residues pruned to eliminate duplicates Z: 12 9.064 1.367 0.449 0.854 1.000 0.909 C 1.019 Z: 17 18.156 2.024 0.788 0.560 0.938 0.625 CB 1.262 17 residues pruned to eliminate duplicates Z: 12 18.568 1.928 0.604 0.879 0.909 0.909 CB 1.443 12 residues pruned to eliminate duplicates Z: 14 15.032 1.831 0.275 0.899 0.923 0.769 CA 1.384 14 residues pruned to eliminate duplicates Z: 13 10.699 1.747 0.631 0.432 0.833 0.333 CB 1.395 12 residues pruned to eliminate duplicates Z: 20 10.304 1.700 0.634 0.406 0.842 0.474 CB 1.116 14 residues pruned to eliminate duplicates Z: 27 28.706 1.952 0.846 0.654 0.962 0.769 CA 1.408 27 residues pruned to eliminate duplicates Z: 19 16.606 1.931 0.827 0.490 0.944 0.722 CB 1.186 19 residues pruned to eliminate duplicates Z: 60 31.695 1.951 0.791 0.486 0.898 0.644 CB 1.334 60 residues pruned to eliminate duplicates Z: 6 4.919 1.997 -0.219 0.598 1.000 0.400 CB 1.286 Z: 18 13.955 1.813 0.896 0.462 0.824 0.529 CB 1.243 18 residues pruned to eliminate duplicates Z: 6 3.309 1.778 0.339 0.502 0.600 0.600 CB 1.034 6 residues pruned to eliminate duplicates Z: 11 10.905 1.520 0.434 0.877 0.900 0.800 C 1.276 12 residues pruned to eliminate duplicates Z: 11 11.921 1.864 0.745 0.482 0.800 0.600 CB 1.475 11 residues pruned to eliminate duplicates Z: 14 14.895 1.872 0.266 0.870 0.923 0.769 CB 1.378 14 residues pruned to eliminate duplicates Z: 7 2.138 1.495 0.304 0.397 0.667 0.500 CA 0.748 Z: 30 20.365 1.971 0.724 0.429 0.897 0.690 CB 1.336 30 residues pruned to eliminate duplicates Z: 6 5.600 1.860 -0.253 0.782 1.000 0.800 CB 1.406 Z: 10 12.606 1.570 0.496 0.889 1.000 0.778 CB 1.288 11 residues pruned to eliminate duplicates Z: 59 30.995 1.934 0.724 0.526 0.931 0.655 CB 1.277 59 residues pruned to eliminate duplicates Z: 43 33.192 1.948 0.918 0.556 0.952 0.690 CB 1.363 43 residues pruned to eliminate duplicates Z: 9 12.601 1.993 0.511 0.591 0.875 0.625 CA 1.550 9 residues pruned to eliminate duplicates Z: 11 11.616 1.816 0.849 0.512 0.800 0.400 CB 1.352 11 residues pruned to eliminate duplicates Z: 17 13.057 1.981 0.648 0.456 0.875 0.562 CB 1.195 17 residues pruned to eliminate duplicates Z: 11 7.556 1.765 0.740 0.429 0.700 0.500 CB 1.196 9 residues pruned to eliminate duplicates Z: 11 12.032 1.451 0.519 0.865 1.000 0.800 C 1.264 10 residues pruned to eliminate duplicates 6 0.355 1.303 0.871 0.423 0.600 0.400 CB 0.118 ? Z: 15 17.843 1.731 0.488 0.908 1.000 0.857 CA 1.315 15 residues pruned to eliminate duplicates Z: 8 7.538 1.945 -0.081 0.679 1.000 0.857 CB 1.351 6 residues pruned to eliminate duplicates Z: 8 14.871 2.023 0.443 0.790 1.000 1.000 CB 1.493 8 residues pruned to eliminate duplicates Z: 15 9.964 1.760 0.500 0.531 0.857 0.786 CB 1.141 Z: 8 3.763 1.648 0.450 0.408 0.857 0.714 CB 0.764 8 residues pruned to eliminate duplicates Z: 30 17.261 1.695 0.557 0.595 0.897 0.690 CB 1.237 40 residues pruned to eliminate duplicates Z: 57 37.389 2.002 0.839 0.570 0.911 0.696 CB 1.392 57 residues pruned to eliminate duplicates Z: 15 20.352 1.802 0.554 0.890 1.000 0.714 CA 1.398 15 residues pruned to eliminate duplicates Z: 15 8.992 1.717 0.302 0.421 0.929 0.500 CB 1.258 15 residues pruned to eliminate duplicates Z: 18 6.921 1.722 0.444 0.414 0.647 0.529 CB 1.141 14 residues pruned to eliminate duplicates Z: 15 20.858 1.777 0.881 0.899 0.929 0.643 CB 1.283 15 residues pruned to eliminate duplicates Z: 9 6.433 1.784 -0.051 0.682 0.875 0.750 CB 1.299 8 residues pruned to eliminate duplicates Z: 29 17.972 1.944 0.550 0.433 0.964 0.571 CB 1.252 29 residues pruned to eliminate duplicates 7 1.685 1.252 0.135 0.413 0.667 0.500 N 0.795 ? Z: 8 4.416 1.592 0.314 0.196 1.000 0.143 CB 1.146 8 residues pruned to eliminate duplicates Z: 46 28.436 1.914 0.711 0.525 0.911 0.578 CB 1.387 46 residues pruned to eliminate duplicates Z: 57 37.094 1.984 0.875 0.551 0.929 0.625 CB 1.366 57 residues pruned to eliminate duplicates Z: 10 8.960 1.931 0.292 0.513 1.000 0.778 CA 1.181 10 residues pruned to eliminate duplicates Z: 30 25.213 1.958 0.562 0.604 0.966 0.621 CA 1.436 30 residues pruned to eliminate duplicates Z: 10 14.662 2.080 0.656 0.435 0.889 0.667 CA 1.708 10 residues pruned to eliminate duplicates Z: 27 21.498 1.854 0.721 0.589 0.885 0.731 CA 1.372 27 residues pruned to eliminate duplicates Z: 10 8.582 1.560 0.402 0.905 0.889 0.667 CB 1.047 10 residues pruned to eliminate duplicates Z: 10 19.267 1.890 0.767 0.890 1.000 0.889 CA 1.384 10 residues pruned to eliminate duplicates Z: 15 21.538 1.801 0.834 0.865 0.929 0.500 CA 1.375 15 residues pruned to eliminate duplicates Z: 10 12.107 1.874 0.872 0.600 0.889 0.778 CB 1.177 10 residues pruned to eliminate duplicates Z: 17 18.677 1.671 0.751 0.864 0.875 0.562 CB 1.338 17 residues pruned to eliminate duplicates Z: 8 10.147 1.530 0.653 0.855 1.000 0.857 CA 1.119 8 residues pruned to eliminate duplicates Z: 6 6.314 1.766 0.106 0.638 1.000 1.000 CB 1.269 5 residues pruned to eliminate duplicates Z: 8 3.988 1.542 0.350 0.287 0.857 0.429 CB 1.074 Using tripeptides from previous cycle as seeds Z: 6 5.134 1.374 1.056 0.416 0.800 0.600 CA 1.108 6 residues pruned to eliminate duplicates Z: 15 17.028 1.944 0.860 0.579 0.786 0.643 CB 1.485 15 residues pruned to eliminate duplicates Z: 14 17.852 1.982 0.839 0.606 0.846 0.615 CB 1.451 14 residues pruned to eliminate duplicates Z: 6 3.312 1.497 0.660 0.447 1.000 0.600 CA 0.630 6 residues pruned to eliminate duplicates Z: 19 15.724 1.919 0.645 0.538 0.889 0.556 CB 1.272 19 residues pruned to eliminate duplicates Z: 12 15.582 1.982 0.835 0.495 0.818 0.455 CA 1.587 12 residues pruned to eliminate duplicates Z: 21 16.457 1.874 0.668 0.540 0.850 0.500 CB 1.332 21 residues pruned to eliminate duplicates Z: 22 19.371 1.973 0.815 0.467 0.905 0.571 CB 1.349 22 residues pruned to eliminate duplicates Z: 14 12.533 2.010 0.493 0.404 0.923 0.462 CB 1.388 14 residues pruned to eliminate duplicates Z: 22 15.893 2.008 0.646 0.437 0.905 0.524 CB 1.238 22 residues pruned to eliminate duplicates Z: 28 16.598 1.922 0.677 0.422 0.926 0.556 CB 1.161 28 residues pruned to eliminate duplicates Z: 15 15.137 2.095 0.639 0.450 0.929 0.500 CB 1.336 15 residues pruned to eliminate duplicates Z: 10 16.311 2.100 0.534 0.474 1.000 0.778 CB 1.733 10 residues pruned to eliminate duplicates Z: 12 14.812 2.167 0.538 0.377 0.909 0.545 CB 1.681 12 residues pruned to eliminate duplicates Z: 23 14.702 2.050 0.541 0.416 0.909 0.591 CB 1.192 23 residues pruned to eliminate duplicates Z: 20 16.214 2.071 0.500 0.424 0.947 0.474 CB 1.369 20 residues pruned to eliminate duplicates Z: 24 15.641 2.004 0.490 0.429 0.913 0.522 CB 1.288 24 residues pruned to eliminate duplicates Z: 21 14.470 2.068 0.541 0.419 0.900 0.600 CB 1.228 21 residues pruned to eliminate duplicates Z: 11 8.023 1.873 0.909 0.487 0.800 0.700 CB 0.899 11 residues pruned to eliminate duplicates Z: 19 13.334 1.896 0.644 0.361 0.944 0.722 CB 1.240 19 residues pruned to eliminate duplicates Z: 29 16.048 1.938 0.519 0.424 0.929 0.607 CB 1.200 29 residues pruned to eliminate duplicates Z: 16 19.505 1.908 0.862 0.590 0.867 0.600 CB 1.500 16 residues pruned to eliminate duplicates Z: 8 11.066 1.913 0.670 0.565 0.857 0.714 CB 1.434 8 residues pruned to eliminate duplicates Z: 26 15.381 1.951 0.560 0.445 0.880 0.560 CB 1.216 26 residues pruned to eliminate duplicates Z: 14 16.386 2.065 0.620 0.580 0.846 0.692 CB 1.487 14 residues pruned to eliminate duplicates Z: 24 14.254 1.976 0.461 0.445 0.913 0.609 CB 1.193 47 residues pruned to eliminate duplicates Z: 6 2.655 1.633 0.760 0.290 0.800 0.600 CA 0.654 6 residues pruned to eliminate duplicates Z: 17 15.398 2.010 0.775 0.477 0.875 0.562 CB 1.263 17 residues pruned to eliminate duplicates Z: 34 24.764 2.031 0.985 0.462 0.909 0.545 CB 1.222 34 residues pruned to eliminate duplicates Z: 16 21.310 2.038 0.953 0.616 0.933 0.733 CB 1.327 16 residues pruned to eliminate duplicates Z: 60 36.008 1.999 0.771 0.531 0.915 0.644 CB 1.403 60 residues pruned to eliminate duplicates Z: 15 14.329 2.110 0.600 0.523 0.857 0.714 CB 1.294 15 residues pruned to eliminate duplicates Z: 15 19.137 2.152 0.957 0.576 0.857 0.714 CB 1.317 15 residues pruned to eliminate duplicates Z: 33 22.090 1.989 0.958 0.447 0.906 0.594 CB 1.169 33 residues pruned to eliminate duplicates Z: 8 6.873 1.906 0.922 0.462 0.714 0.571 CB 1.032 8 residues pruned to eliminate duplicates Z: 56 37.921 2.025 0.858 0.571 0.927 0.636 CB 1.369 56 residues pruned to eliminate duplicates Z: 33 18.914 1.921 0.868 0.386 0.875 0.625 CB 1.202 33 residues pruned to eliminate duplicates Z: 37 22.991 1.965 0.948 0.429 0.861 0.528 CB 1.251 37 residues pruned to eliminate duplicates Z: 33 24.277 1.966 1.012 0.489 0.875 0.625 CB 1.253 33 residues pruned to eliminate duplicates Z: 32 25.892 2.015 1.030 0.453 0.903 0.645 CB 1.321 32 residues pruned to eliminate duplicates Z: 56 37.716 2.012 0.887 0.557 0.927 0.691 CB 1.367 56 residues pruned to eliminate duplicates Z: 10 12.960 2.013 0.992 0.416 0.889 0.667 CA 1.323 10 residues pruned to eliminate duplicates Z: 19 16.087 1.964 1.021 0.396 0.889 0.556 CB 1.199 19 residues pruned to eliminate duplicates Z: 17 15.756 1.908 1.006 0.406 0.875 0.438 CB 1.299 17 residues pruned to eliminate duplicates Z: 29 25.367 2.021 0.945 0.420 0.929 0.536 CA 1.427 29 residues pruned to eliminate duplicates Z: 19 15.765 1.773 0.969 0.426 0.833 0.556 CB 1.379 19 residues pruned to eliminate duplicates Z: 17 14.196 1.983 1.260 0.419 0.875 0.625 CB 0.986 17 residues pruned to eliminate duplicates Z: 57 36.645 2.024 0.770 0.546 0.946 0.607 CB 1.381 57 residues pruned to eliminate duplicates Z: 42 33.466 1.986 0.850 0.536 0.951 0.585 CA 1.444 42 residues pruned to eliminate duplicates Z: 42 33.350 1.971 0.915 0.552 0.927 0.537 CA 1.414 42 residues pruned to eliminate duplicates Z: 23 15.868 1.908 0.921 0.348 0.864 0.545 CB 1.260 23 residues pruned to eliminate duplicates Z: 18 19.094 2.015 0.981 0.454 0.882 0.588 CB 1.378 18 residues pruned to eliminate duplicates Z: 42 32.013 1.991 0.727 0.545 0.976 0.707 CA 1.427 42 residues pruned to eliminate duplicates Z: 56 37.074 1.999 0.847 0.534 0.909 0.636 CB 1.440 56 residues pruned to eliminate duplicates Z: 29 33.278 2.002 0.939 0.645 0.964 0.607 CA 1.467 29 residues pruned to eliminate duplicates Z: 31 27.074 1.980 0.725 0.593 0.933 0.733 CA 1.419 31 residues pruned to eliminate duplicates Z: 43 33.237 1.980 0.750 0.565 0.976 0.619 CA 1.424 43 residues pruned to eliminate duplicates Z: 42 30.957 1.984 0.707 0.530 0.951 0.659 CA 1.457 42 residues pruned to eliminate duplicates Z: 56 35.623 2.000 0.818 0.512 0.927 0.655 CB 1.407 56 residues pruned to eliminate duplicates Z: 28 28.688 1.967 0.823 0.605 1.000 0.667 CA 1.394 28 residues pruned to eliminate duplicates Z: 26 28.169 1.982 0.778 0.650 0.960 0.720 CA 1.448 26 residues pruned to eliminate duplicates Z: 41 36.227 2.005 0.994 0.564 0.950 0.725 CB 1.418 41 residues pruned to eliminate duplicates Z: 44 32.187 1.989 0.794 0.528 0.930 0.651 CB 1.438 44 residues pruned to eliminate duplicates Z: 31 24.671 1.905 0.647 0.559 0.900 0.567 CB 1.506 40 residues pruned to eliminate duplicates Z: 16 22.618 1.855 0.750 0.770 1.000 0.667 CA 1.417 16 residues pruned to eliminate duplicates Z: 70 42.559 2.001 0.808 0.542 0.942 0.739 CB 1.443 70 residues pruned to eliminate duplicates Z: 25 30.905 1.950 0.867 0.670 1.000 0.792 CB 1.481 25 residues pruned to eliminate duplicates Z: 41 34.967 2.009 0.842 0.588 0.975 0.775 CB 1.408 41 residues pruned to eliminate duplicates Z: 15 22.140 1.890 0.756 0.779 1.000 0.857 CA 1.394 15 residues pruned to eliminate duplicates Z: 16 19.254 1.852 0.759 0.711 0.933 0.733 CA 1.350 16 residues pruned to eliminate duplicates Z: 18 21.276 1.845 0.773 0.635 1.000 0.765 CB 1.390 18 residues pruned to eliminate duplicates Z: 42 32.322 1.985 0.815 0.553 0.951 0.659 CB 1.399 42 residues pruned to eliminate duplicates Z: 25 28.655 1.945 0.776 0.656 0.958 0.750 CA 1.529 25 residues pruned to eliminate duplicates Z: 42 33.644 1.973 0.857 0.568 0.951 0.707 CB 1.411 42 residues pruned to eliminate duplicates Z: 42 35.246 1.976 0.904 0.574 0.951 0.707 CB 1.432 42 residues pruned to eliminate duplicates Z: 16 21.291 1.886 0.862 0.698 0.933 0.667 CA 1.400 16 residues pruned to eliminate duplicates 97 residues left after pruning, divided into chains as follows: A: 97 CC for partial structure against native data = 40.59 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.471, Connect. = 0.747 for dens.mod. cycle 1 = 0.300, Contrast = 0.536, Connect. = 0.770 for dens.mod. cycle 2 = 0.300, Contrast = 0.618, Connect. = 0.795 for dens.mod. cycle 3 = 0.300, Contrast = 0.624, Connect. = 0.797 for dens.mod. cycle 4 = 0.300, Contrast = 0.629, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.630, Connect. = 0.801 for dens.mod. cycle 6 = 0.300, Contrast = 0.630, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.630, Connect. = 0.802 for dens.mod. cycle 8 = 0.300, Contrast = 0.630, Connect. = 0.803 for dens.mod. cycle 9 = 0.300, Contrast = 0.630, Connect. = 0.803 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 524 peaks > 0.5 sigma used to seed fragment search Space for about 150 unique residues taking solvent into account 124 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 11.559 2.012 0.635 0.412 0.769 0.538 CB 1.390 B: 26 26.320 2.132 1.016 0.493 0.920 0.680 CB 1.340 C: 17 15.167 2.024 0.554 0.469 0.938 0.750 CB 1.328 17 residues pruned to eliminate duplicates D: 57 32.823 1.996 0.751 0.504 0.946 0.607 CB 1.321 26 residues pruned to eliminate duplicates E: 16 15.227 2.068 0.566 0.542 0.867 0.600 CB 1.345 16 residues pruned to eliminate duplicates F: 13 19.486 2.100 0.823 0.551 0.917 0.417 CB 1.525 14 residues pruned to eliminate duplicates G: 50 29.439 1.952 0.855 0.477 0.898 0.571 CB 1.324 49 residues pruned to eliminate duplicates H: 42 18.013 1.916 0.584 0.391 0.805 0.561 CB 1.293 13 residues pruned to eliminate duplicates I: 23 12.161 1.857 0.556 0.389 0.864 0.455 CB 1.169 21 residues pruned to eliminate duplicates J: 25 13.411 1.784 0.662 0.430 0.792 0.542 CB 1.254 23 residues pruned to eliminate duplicates K: 12 8.670 1.991 0.486 0.274 0.818 0.273 CB 1.395 12 residues pruned to eliminate duplicates L: 40 29.823 1.974 0.955 0.555 0.872 0.538 CB 1.346 41 residues pruned to eliminate duplicates M: 32 23.451 1.945 0.684 0.507 0.935 0.516 CB 1.365 46 residues pruned to eliminate duplicates N: 34 16.855 1.895 0.562 0.483 0.879 0.606 CB 1.148 17 residues pruned to eliminate duplicates O: 10 10.176 1.800 0.754 0.418 0.889 0.556 CB 1.317 10 residues pruned to eliminate duplicates P: 16 16.436 2.072 0.488 0.496 0.933 0.733 CB 1.480 16 residues pruned to eliminate duplicates Q: 14 11.996 1.828 0.792 0.403 0.846 0.615 CB 1.330 14 residues pruned to eliminate duplicates R: 14 12.973 2.000 0.774 0.489 0.846 0.692 CB 1.211 14 residues pruned to eliminate duplicates S: 19 19.015 1.947 0.880 0.575 0.833 0.722 CB 1.366 21 residues pruned to eliminate duplicates T: 14 14.508 1.873 0.275 0.862 0.923 0.846 CA 1.340 14 residues pruned to eliminate duplicates U: 30 19.263 1.857 0.629 0.558 0.897 0.586 CB 1.247 30 residues pruned to eliminate duplicates V: 19 17.788 1.729 0.685 0.547 0.944 0.500 N 1.456 19 residues pruned to eliminate duplicates W: 15 22.838 1.873 0.665 0.878 1.000 0.643 CB 1.420 15 residues pruned to eliminate duplicates X: 22 10.225 1.687 0.754 0.425 0.762 0.571 CB 1.070 17 residues pruned to eliminate duplicates Y: 39 22.195 1.905 0.857 0.494 0.868 0.684 CB 1.179 39 residues pruned to eliminate duplicates Z: 16 21.775 1.822 0.658 0.856 0.933 0.533 CB 1.471 16 residues pruned to eliminate duplicates Z: 27 21.771 2.052 0.701 0.525 0.962 0.731 CB 1.242 27 residues pruned to eliminate duplicates Z: 14 21.121 1.901 0.642 0.909 0.923 0.846 CA 1.443 14 residues pruned to eliminate duplicates Z: 40 34.803 2.050 0.903 0.561 0.949 0.744 CB 1.419 40 residues pruned to eliminate duplicates Z: 16 19.317 1.824 0.516 0.856 0.933 0.733 CA 1.426 16 residues pruned to eliminate duplicates Z: 18 13.447 1.854 0.684 0.505 0.824 0.588 CA 1.262 18 residues pruned to eliminate duplicates Z: 33 23.694 2.071 0.904 0.454 0.844 0.719 CB 1.320 46 residues pruned to eliminate duplicates Z: 26 21.539 2.052 0.886 0.507 0.920 0.600 CB 1.202 26 residues pruned to eliminate duplicates Z: 22 8.826 1.804 0.349 0.389 0.810 0.524 CB 1.100 22 residues pruned to eliminate duplicates Z: 29 31.797 2.025 0.756 0.655 1.000 0.821 CA 1.463 29 residues pruned to eliminate duplicates Z: 27 29.192 2.002 0.754 0.653 1.000 0.731 CA 1.414 27 residues pruned to eliminate duplicates Z: 65 32.209 1.977 0.775 0.489 0.906 0.547 CB 1.280 65 residues pruned to eliminate duplicates Z: 8 11.877 1.913 0.906 0.595 0.857 0.714 CB 1.311 8 residues pruned to eliminate duplicates Z: 12 14.537 1.866 0.460 0.826 0.909 0.818 CA 1.334 12 residues pruned to eliminate duplicates Z: 28 12.420 1.761 0.475 0.422 0.741 0.519 CB 1.347 28 residues pruned to eliminate duplicates Z: 8 3.919 1.571 0.577 0.337 0.714 0.571 CA 1.000 8 residues pruned to eliminate duplicates Z: 12 3.726 1.733 0.198 0.154 0.727 0.455 CB 1.137 12 residues pruned to eliminate duplicates Z: 14 16.265 1.864 0.617 0.607 0.923 0.538 CB 1.465 14 residues pruned to eliminate duplicates Z: 26 26.708 2.124 1.012 0.550 0.920 0.640 CB 1.294 26 residues pruned to eliminate duplicates Z: 8 3.942 1.422 0.500 0.354 0.857 0.571 N 0.954 Z: 25 18.658 1.916 0.812 0.428 0.875 0.625 CB 1.351 25 residues pruned to eliminate duplicates Z: 9 6.517 1.528 0.160 0.863 0.875 0.750 CB 1.089 Z: 16 13.143 1.751 0.271 0.812 0.867 0.867 CA 1.341 16 residues pruned to eliminate duplicates Z: 43 30.550 1.948 0.775 0.571 0.929 0.714 CB 1.371 42 residues pruned to eliminate duplicates Z: 20 15.384 1.969 0.691 0.434 0.842 0.579 CB 1.347 20 residues pruned to eliminate duplicates Z: 23 18.574 1.999 0.761 0.491 0.864 0.591 CB 1.315 23 residues pruned to eliminate duplicates Z: 7 3.617 1.872 -0.080 0.358 0.833 0.500 CB 1.199 Z: 7 4.974 1.515 0.669 0.454 0.833 0.667 N 1.010 Z: 8 5.303 1.833 0.075 0.361 0.857 0.286 CB 1.378 Z: 48 28.473 1.937 0.800 0.514 0.872 0.660 CB 1.347 48 residues pruned to eliminate duplicates Z: 8 6.827 1.851 -0.127 0.752 1.000 0.714 CB 1.276 Z: 26 23.541 2.107 0.798 0.538 0.880 0.680 CB 1.360 26 residues pruned to eliminate duplicates Z: 57 35.592 2.030 0.807 0.549 0.911 0.643 CB 1.357 57 residues pruned to eliminate duplicates Z: 11 11.075 1.459 0.557 0.896 0.900 0.900 CA 1.227 9 residues pruned to eliminate duplicates Z: 13 4.400 1.669 0.210 0.411 0.833 0.500 CB 0.828 8 residues pruned to eliminate duplicates Z: 23 21.074 2.023 0.977 0.490 0.909 0.682 CB 1.248 23 residues pruned to eliminate duplicates Z: 9 5.429 1.840 -0.171 0.647 0.875 0.500 CB 1.254 9 residues pruned to eliminate duplicates Z: 10 7.155 1.846 -0.006 0.577 0.889 0.667 CB 1.358 12 residues pruned to eliminate duplicates Z: 15 20.278 1.890 0.578 0.857 0.929 0.786 CB 1.442 15 residues pruned to eliminate duplicates Z: 15 17.885 1.887 0.422 0.863 0.857 0.643 CA 1.525 15 residues pruned to eliminate duplicates Z: 14 17.954 2.090 0.561 0.639 0.923 0.769 CB 1.452 14 residues pruned to eliminate duplicates Z: 7 5.109 1.416 0.398 0.469 1.000 0.500 CB 1.088 Z: 34 18.383 1.857 0.854 0.431 0.848 0.606 CB 1.177 34 residues pruned to eliminate duplicates Z: 12 3.489 1.701 0.732 0.203 0.545 0.273 CB 0.931 12 residues pruned to eliminate duplicates Z: 6 2.126 1.483 0.282 0.300 0.600 0.400 N 1.042 Z: 10 5.190 1.822 0.024 0.730 0.889 0.778 CB 0.848 10 residues pruned to eliminate duplicates Z: 18 14.576 1.970 0.392 0.491 0.941 0.647 CB 1.382 18 residues pruned to eliminate duplicates Z: 9 17.929 2.014 0.876 0.568 1.000 0.625 CB 1.571 9 residues pruned to eliminate duplicates Z: 17 21.536 1.976 0.964 0.626 0.938 0.812 CB 1.314 17 residues pruned to eliminate duplicates Z: 11 6.241 1.691 0.910 0.451 0.600 0.400 CB 1.071 Z: 23 12.490 1.808 0.449 0.401 0.818 0.636 CB 1.379 23 residues pruned to eliminate duplicates Z: 7 8.858 1.951 0.660 0.687 0.833 0.833 CB 1.129 Z: 26 22.672 2.112 0.799 0.497 0.920 0.760 CB 1.301 26 residues pruned to eliminate duplicates Z: 20 20.196 1.815 0.675 0.711 0.947 0.632 CA 1.328 20 residues pruned to eliminate duplicates Z: 18 10.428 1.760 0.504 0.538 0.941 0.647 CB 0.978 25 residues pruned to eliminate duplicates Z: 16 17.329 1.816 0.539 0.814 0.867 0.667 CA 1.406 16 residues pruned to eliminate duplicates Z: 9 5.281 1.733 0.329 0.432 0.875 0.500 CA 0.995 9 residues pruned to eliminate duplicates Z: 12 7.383 1.720 0.642 0.308 0.818 0.455 CB 1.193 12 residues pruned to eliminate duplicates Z: 27 10.567 1.809 0.462 0.400 0.769 0.423 CB 1.133 27 residues pruned to eliminate duplicates Z: 9 4.501 1.677 0.485 0.341 0.750 0.625 CB 1.013 Z: 30 23.951 1.977 0.914 0.534 0.931 0.724 CB 1.222 30 residues pruned to eliminate duplicates Z: 25 28.148 2.089 1.082 0.530 0.958 0.667 CB 1.338 25 residues pruned to eliminate duplicates Z: 22 13.499 1.818 0.592 0.513 0.857 0.571 CB 1.172 22 residues pruned to eliminate duplicates Z: 32 17.245 1.829 0.420 0.529 0.871 0.613 CB 1.331 32 residues pruned to eliminate duplicates Z: 9 3.546 1.702 -0.195 0.528 0.750 0.750 CB 1.188 7 residues pruned to eliminate duplicates Z: 10 7.568 1.372 0.238 0.897 0.889 0.778 C 1.196 10 residues pruned to eliminate duplicates Z: 9 14.840 2.111 0.657 0.464 1.000 0.500 CB 1.556 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 20 14.682 1.838 0.522 0.520 0.895 0.684 CB 1.319 16 residues pruned to eliminate duplicates Z: 6 4.790 1.559 0.984 0.473 0.600 0.600 N 1.186 6 residues pruned to eliminate duplicates Z: 20 15.769 1.955 0.576 0.508 0.895 0.579 CB 1.302 20 residues pruned to eliminate duplicates Z: 15 15.284 1.843 0.707 0.535 0.857 0.643 CB 1.463 15 residues pruned to eliminate duplicates Z: 22 15.876 1.901 0.651 0.462 0.857 0.619 CB 1.339 22 residues pruned to eliminate duplicates Z: 21 15.409 1.851 0.717 0.482 0.850 0.550 CB 1.299 21 residues pruned to eliminate duplicates Z: 11 4.233 1.710 0.298 0.413 0.800 0.400 CB 0.826 11 residues pruned to eliminate duplicates Z: 8 14.061 1.941 0.684 0.504 1.000 0.714 CB 1.620 8 residues pruned to eliminate duplicates Z: 23 15.738 1.872 0.702 0.436 0.864 0.500 CB 1.303 23 residues pruned to eliminate duplicates Z: 15 9.571 1.868 0.645 0.336 0.857 0.571 CB 1.162 15 residues pruned to eliminate duplicates Z: 23 14.036 1.893 0.565 0.458 0.818 0.591 CB 1.288 23 residues pruned to eliminate duplicates Z: 7 7.625 2.003 0.155 0.362 1.000 0.333 CB 1.561 7 residues pruned to eliminate duplicates Z: 10 18.304 2.208 0.728 0.428 1.000 0.667 CB 1.723 10 residues pruned to eliminate duplicates Z: 18 11.793 1.989 0.639 0.361 0.824 0.412 CB 1.237 18 residues pruned to eliminate duplicates Z: 14 11.879 2.014 0.543 0.376 0.846 0.462 CB 1.431 14 residues pruned to eliminate duplicates Z: 16 13.126 2.039 0.470 0.365 0.867 0.467 CB 1.508 16 residues pruned to eliminate duplicates Z: 30 22.615 2.015 0.669 0.432 0.931 0.379 CB 1.440 30 residues pruned to eliminate duplicates Z: 18 12.140 1.932 0.652 0.422 0.882 0.412 CB 1.133 18 residues pruned to eliminate duplicates Z: 11 19.279 2.159 0.747 0.470 1.000 0.600 CB 1.666 11 residues pruned to eliminate duplicates Z: 8 8.228 2.020 0.448 0.299 1.000 0.429 CB 1.331 8 residues pruned to eliminate duplicates Z: 23 15.168 2.013 0.602 0.425 0.909 0.545 CB 1.192 23 residues pruned to eliminate duplicates Z: 20 11.528 1.844 0.475 0.478 0.842 0.474 CB 1.180 20 residues pruned to eliminate duplicates Z: 9 10.436 1.975 0.832 0.594 0.875 0.875 CB 1.066 9 residues pruned to eliminate duplicates Z: 10 9.067 1.886 0.707 0.527 0.889 0.667 CB 1.029 10 residues pruned to eliminate duplicates Z: 17 15.754 1.888 0.926 0.488 0.875 0.625 CB 1.253 17 residues pruned to eliminate duplicates Z: 43 19.168 1.914 0.521 0.383 0.881 0.524 CB 1.306 43 residues pruned to eliminate duplicates Z: 6 3.481 1.631 0.642 0.240 0.800 0.400 CA 0.982 6 residues pruned to eliminate duplicates Z: 24 15.431 1.979 0.670 0.505 0.870 0.522 CB 1.114 24 residues pruned to eliminate duplicates Z: 16 17.185 2.078 0.764 0.541 0.933 0.600 CB 1.246 16 residues pruned to eliminate duplicates Z: 20 13.491 1.943 0.855 0.370 0.789 0.526 CB 1.251 20 residues pruned to eliminate duplicates Z: 46 26.238 1.960 0.836 0.502 0.867 0.667 CB 1.252 46 residues pruned to eliminate duplicates Z: 16 14.272 2.063 0.676 0.510 0.867 0.733 CB 1.217 16 residues pruned to eliminate duplicates Z: 15 16.068 2.053 0.646 0.500 0.929 0.857 CB 1.368 15 residues pruned to eliminate duplicates Z: 26 24.645 2.113 0.945 0.519 0.920 0.640 CB 1.279 26 residues pruned to eliminate duplicates Z: 18 9.193 1.860 0.603 0.297 0.765 0.588 CB 1.227 18 residues pruned to eliminate duplicates Z: 11 9.534 1.726 0.877 0.428 0.900 0.600 CB 1.114 11 residues pruned to eliminate duplicates Z: 15 13.413 1.837 0.762 0.426 0.929 0.571 CB 1.288 15 residues pruned to eliminate duplicates Z: 9 9.965 1.906 0.838 0.596 0.750 0.500 CB 1.224 9 residues pruned to eliminate duplicates Z: 39 25.259 2.009 0.809 0.468 0.895 0.605 CB 1.302 39 residues pruned to eliminate duplicates Z: 31 27.480 2.016 1.000 0.484 0.900 0.667 CB 1.405 31 residues pruned to eliminate duplicates Z: 34 21.783 1.995 0.995 0.482 0.879 0.545 CB 1.104 34 residues pruned to eliminate duplicates Z: 19 15.702 1.898 1.018 0.494 0.944 0.667 CB 1.029 19 residues pruned to eliminate duplicates Z: 13 16.006 2.129 0.710 0.459 0.917 0.667 CB 1.444 13 residues pruned to eliminate duplicates Z: 18 20.949 2.112 0.998 0.501 0.824 0.588 CB 1.461 18 residues pruned to eliminate duplicates Z: 37 18.830 1.942 0.677 0.385 0.889 0.472 CB 1.225 37 residues pruned to eliminate duplicates Z: 44 32.202 1.964 0.823 0.568 0.953 0.581 CB 1.347 44 residues pruned to eliminate duplicates Z: 6 6.287 1.635 1.043 0.287 1.000 0.400 N 1.069 6 residues pruned to eliminate duplicates Z: 57 36.834 2.039 0.812 0.549 0.929 0.625 CB 1.367 57 residues pruned to eliminate duplicates Z: 47 18.176 1.910 0.557 0.444 0.848 0.522 CB 1.126 47 residues pruned to eliminate duplicates Z: 11 4.739 1.669 0.888 0.212 0.700 0.300 CB 0.954 11 residues pruned to eliminate duplicates Z: 23 7.704 1.755 0.933 0.248 0.682 0.455 CB 0.949 23 residues pruned to eliminate duplicates Z: 31 28.477 1.961 0.839 0.586 0.967 0.567 CB 1.373 31 residues pruned to eliminate duplicates Z: 31 26.469 1.959 0.743 0.581 0.967 0.633 CA 1.355 31 residues pruned to eliminate duplicates Z: 42 30.987 1.985 0.800 0.546 0.951 0.707 CB 1.361 42 residues pruned to eliminate duplicates Z: 31 24.128 1.946 0.699 0.559 0.967 0.567 CB 1.301 31 residues pruned to eliminate duplicates Z: 21 16.570 1.940 0.849 0.423 0.900 0.650 CB 1.244 21 residues pruned to eliminate duplicates Z: 42 30.263 1.987 0.846 0.508 0.951 0.561 CB 1.343 42 residues pruned to eliminate duplicates Z: 31 24.570 1.980 0.618 0.571 0.967 0.667 CB 1.352 31 residues pruned to eliminate duplicates Z: 35 35.200 1.989 0.828 0.639 0.971 0.618 CB 1.502 35 residues pruned to eliminate duplicates Z: 32 28.366 1.952 0.800 0.624 0.935 0.710 CB 1.380 32 residues pruned to eliminate duplicates Z: 42 29.029 1.993 0.793 0.504 0.902 0.610 CB 1.400 42 residues pruned to eliminate duplicates Z: 24 26.197 1.968 0.892 0.610 0.957 0.522 CB 1.381 24 residues pruned to eliminate duplicates Z: 28 27.669 1.963 0.930 0.594 0.963 0.667 CB 1.334 29 residues pruned to eliminate duplicates Z: 6 4.212 1.498 0.599 0.333 1.000 0.200 CA 0.944 6 residues pruned to eliminate duplicates Z: 21 28.224 2.004 0.845 0.665 1.000 0.650 CB 1.465 21 residues pruned to eliminate duplicates Z: 31 24.141 1.904 0.757 0.603 0.967 0.800 CB 1.235 31 residues pruned to eliminate duplicates Z: 28 25.330 1.884 0.789 0.642 0.926 0.704 CA 1.368 28 residues pruned to eliminate duplicates Z: 16 23.118 1.902 0.908 0.684 0.933 0.600 CA 1.488 16 residues pruned to eliminate duplicates Z: 17 18.216 1.883 0.656 0.636 0.938 0.688 CB 1.372 17 residues pruned to eliminate duplicates Z: 15 24.175 1.976 0.808 0.762 1.000 0.786 CA 1.433 15 residues pruned to eliminate duplicates Z: 14 24.194 1.921 0.718 0.899 1.000 0.769 CB 1.454 14 residues pruned to eliminate duplicates Z: 31 28.162 1.942 0.874 0.627 0.967 0.667 CB 1.297 31 residues pruned to eliminate duplicates Z: 20 24.950 1.961 0.709 0.689 1.000 0.789 CB 1.436 20 residues pruned to eliminate duplicates Z: 18 22.845 1.856 0.855 0.716 1.000 0.588 CB 1.324 18 residues pruned to eliminate duplicates Z: 22 16.793 1.889 0.677 0.557 0.857 0.667 CB 1.276 22 residues pruned to eliminate duplicates Z: 36 31.944 1.945 0.797 0.646 0.943 0.686 CA 1.431 36 residues pruned to eliminate duplicates Z: 46 30.165 1.965 0.823 0.533 0.889 0.689 CB 1.367 46 residues pruned to eliminate duplicates 108 residues left after pruning, divided into chains as follows: A: 11 B: 97 CC for partial structure against native data = 41.82 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.442, Connect. = 0.748 for dens.mod. cycle 1 = 0.300, Contrast = 0.507, Connect. = 0.773 for dens.mod. cycle 2 = 0.300, Contrast = 0.612, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 0.620, Connect. = 0.803 for dens.mod. cycle 4 = 0.301, Contrast = 0.629, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.632, Connect. = 0.806 for dens.mod. cycle 6 = 0.301, Contrast = 0.636, Connect. = 0.807 for dens.mod. cycle 7 = 0.301, Contrast = 0.636, Connect. = 0.807 for dens.mod. cycle 8 = 0.301, Contrast = 0.639, Connect. = 0.807 for dens.mod. cycle 9 = 0.301, Contrast = 0.638, Connect. = 0.807 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.52 - 3.56 - 3.10 - 2.81 - 2.61 - 2.45 - 2.33 - 2.22 - 2.14 - 2.06 0.631 0.725 0.768 0.738 0.688 0.602 0.600 0.612 0.624 0.593 0.772 0.867 0.922 0.920 0.857 0.760 0.733 0.750 0.766 0.723 N 883 880 890 903 873 901 838 938 832 862 Estimated mean FOM = 0.658 Pseudo-free CC = 67.54 % Best trace (cycle 4 with CC 41.82%) was saved as ./1vpz-2.1-parrot-mrncs/1vpz-2.1-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.0 - FFTs and peak-searches 4.3 - Sphere of influence 0.0 - Rest of density modification 0.0 - Alpha-helix search 169.0 - Tripeptide search 1200.3 - Chain tracing 0.0 - NCS analysis 1.4 - B-value refinement for trace 0.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 20:56:26 Total time: 1376.25 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 23.03 Used memory is bytes: 8128712