++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:48:12 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-hancs/1vpz-2.1-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vpz-2.1-parrot-hancs/1vpz-2.1-parrot-hancs.ins Phases from ./1vpz-2.1-parrot-hancs/1vpz-2.1-parrot-hancs.phi Native data from ./1vpz-2.1-parrot-hancs/1vpz-2.1-parrot-hancs.hkl Listing output to ./1vpz-2.1-parrot-hancs/1vpz-2.1-parrot-hancs.lst Phases output to ./1vpz-2.1-parrot-hancs/1vpz-2.1-parrot-hancs.phs Poly-Ala trace output to ./1vpz-2.1-parrot-hancs/1vpz-2.1-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 2 2 21 Allowed origin shift code: 5 8800 Reflections read from file ./1vpz-2.1-parrot-hancs/1vpz-2.1-parrot-hancs.phi 8800 Reflections read from file ./1vpz-2.1-parrot-hancs/1vpz-2.1-parrot-hancs.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 = 0.359, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.455, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.532, Connect. = 0.778 for dens.mod. cycle 3 = 0.300, Contrast = 0.553, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.565, Connect. = 0.790 for dens.mod. cycle 5 = 0.300, Contrast = 0.573, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.580, Connect. = 0.794 for dens.mod. cycle 7 = 0.300, Contrast = 0.585, Connect. = 0.796 for dens.mod. cycle 8 = 0.300, Contrast = 0.590, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.593, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 545 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: 20 15.468 1.858 0.820 0.444 0.895 0.579 CB 1.243 B: 25 16.711 1.856 0.836 0.519 0.875 0.667 CB 1.123 C: 16 12.439 1.551 0.916 0.486 0.800 0.267 O 1.370 D: 9 12.627 1.902 0.955 0.436 0.750 0.500 O 1.712 9 residues pruned to eliminate duplicates E: 16 16.113 1.928 0.878 0.506 0.800 0.667 CB 1.427 10 residues pruned to eliminate duplicates F: 16 17.640 1.997 0.760 0.614 0.933 0.733 CB 1.246 16 residues pruned to eliminate duplicates G: 7 15.607 1.986 1.066 0.830 1.000 1.000 CB 1.168 7 residues pruned to eliminate duplicates H: 8 8.622 1.850 0.864 0.586 0.714 0.714 CB 1.217 I: 12 16.973 1.615 0.688 0.846 1.000 0.545 N 1.395 J: 16 17.314 1.892 0.860 0.513 0.867 0.600 CB 1.448 16 residues pruned to eliminate duplicates K: 10 7.469 1.902 0.310 0.423 0.778 0.444 CB 1.392 10 residues pruned to eliminate duplicates L: 40 19.977 1.861 0.536 0.422 0.949 0.615 CB 1.279 22 residues pruned to eliminate duplicates M: 16 12.506 1.853 0.769 0.351 0.867 0.533 CB 1.335 16 residues pruned to eliminate duplicates N: 9 4.134 1.617 0.545 0.305 0.625 0.500 CA 1.162 9 residues pruned to eliminate duplicates O: 6 2.301 1.750 0.676 0.294 0.400 0.400 CB 1.105 6 residues pruned to eliminate duplicates P: 27 17.475 1.834 0.786 0.510 0.885 0.538 CB 1.171 28 residues pruned to eliminate duplicates Q: 12 4.941 1.816 0.437 0.235 0.636 0.455 CB 1.220 12 residues pruned to eliminate duplicates R: 39 22.006 1.872 0.743 0.478 0.868 0.605 CB 1.288 39 residues pruned to eliminate duplicates S: 9 13.313 1.803 0.865 0.550 1.000 0.750 CA 1.333 9 residues pruned to eliminate duplicates T: 8 4.465 1.567 0.619 0.430 0.857 0.429 CB 0.835 U: 12 9.128 1.785 0.696 0.458 0.818 0.727 CB 1.159 12 residues pruned to eliminate duplicates V: 12 15.962 1.868 0.951 0.596 0.818 0.636 CB 1.472 12 residues pruned to eliminate duplicates W: 16 16.223 1.868 0.887 0.544 0.933 0.467 CB 1.220 16 residues pruned to eliminate duplicates X: 10 9.471 1.952 0.275 0.388 0.889 0.444 CA 1.606 10 residues pruned to eliminate duplicates Y: 10 7.660 1.809 0.193 0.500 0.778 0.667 CB 1.520 Z: 10 13.214 1.755 0.622 0.879 1.000 0.778 CB 1.122 Z: 19 13.592 1.819 0.686 0.510 0.778 0.444 CB 1.330 19 residues pruned to eliminate duplicates Z: 12 8.083 1.744 0.866 0.538 0.909 0.636 CB 0.794 12 residues pruned to eliminate duplicates Z: 20 15.715 1.834 0.898 0.532 0.789 0.579 CB 1.272 20 residues pruned to eliminate duplicates Z: 9 12.095 1.747 0.631 0.647 0.875 0.750 C 1.496 9 residues pruned to eliminate duplicates Z: 35 20.502 1.763 0.736 0.594 0.912 0.559 CB 1.152 28 residues pruned to eliminate duplicates Z: 14 8.352 1.744 0.221 0.355 1.000 0.538 CB 1.271 10 residues pruned to eliminate duplicates Z: 33 15.839 1.890 0.584 0.387 0.906 0.531 CB 1.162 54 residues pruned to eliminate duplicates Z: 6 5.202 1.837 0.188 0.469 0.800 0.600 CB 1.375 6 residues pruned to eliminate duplicates Z: 10 7.960 1.430 0.520 0.797 1.000 0.889 CB 0.941 10 residues pruned to eliminate duplicates Z: 6 5.968 1.689 0.907 0.481 0.800 0.600 CA 1.056 6 residues pruned to eliminate duplicates Z: 9 11.517 1.903 0.353 0.672 0.875 0.750 CA 1.542 9 residues pruned to eliminate duplicates Z: 13 9.368 1.707 0.377 0.401 1.000 0.667 N 1.277 13 residues pruned to eliminate duplicates Z: 7 4.927 1.758 0.348 0.473 0.833 0.833 CA 1.047 7 residues pruned to eliminate duplicates Z: 22 17.233 1.804 0.608 0.518 0.905 0.476 CB 1.408 22 residues pruned to eliminate duplicates Z: 7 2.914 1.721 0.040 0.321 0.667 0.333 N 1.214 Z: 14 14.173 1.762 0.925 0.442 0.846 0.615 CB 1.454 14 residues pruned to eliminate duplicates Z: 16 5.760 1.730 0.327 0.284 0.733 0.467 CB 1.126 16 residues pruned to eliminate duplicates Z: 13 14.800 1.633 0.773 0.665 0.917 0.667 O 1.381 13 residues pruned to eliminate duplicates Z: 8 9.824 1.733 0.747 0.591 0.857 0.857 CB 1.311 8 residues pruned to eliminate duplicates Z: 10 11.441 1.725 0.590 0.911 1.000 1.000 CB 0.985 10 residues pruned to eliminate duplicates 6 1.965 1.545 -0.274 0.481 0.800 0.600 CB 0.998 ? Z: 9 13.374 1.840 0.723 0.734 1.000 1.000 CB 1.209 9 residues pruned to eliminate duplicates Z: 8 4.283 1.766 0.083 0.360 0.857 0.429 CB 1.148 Z: 17 14.531 1.794 0.686 0.436 0.938 0.625 CB 1.369 17 residues pruned to eliminate duplicates Z: 6 2.366 1.224 0.339 0.505 0.800 0.600 CA 0.803 Z: 10 9.042 1.713 0.382 0.558 1.000 0.667 CB 1.204 Z: 10 12.627 1.768 0.717 0.901 1.000 0.889 CB 0.990 10 residues pruned to eliminate duplicates Z: 11 9.582 1.731 0.763 0.907 0.900 0.900 CB 0.784 11 residues pruned to eliminate duplicates Z: 14 8.493 1.743 0.413 0.391 0.923 0.462 CB 1.162 14 residues pruned to eliminate duplicates Z: 6 5.679 1.835 -0.034 0.654 1.000 0.600 CB 1.242 Z: 6 5.485 1.533 0.652 0.614 0.800 0.600 C 1.086 Z: 11 13.796 1.808 0.587 0.891 1.000 0.900 CB 1.093 11 residues pruned to eliminate duplicates Z: 12 9.530 1.631 0.390 0.651 0.909 0.455 CB 1.211 12 residues pruned to eliminate duplicates Z: 14 9.446 1.554 0.613 0.498 0.846 0.769 N 1.238 Z: 6 2.383 1.678 -0.167 0.562 0.800 0.600 CB 0.898 4 residues pruned to eliminate duplicates Z: 9 12.120 1.663 0.849 0.871 1.000 0.875 CB 1.017 10 residues pruned to eliminate duplicates Z: 7 4.147 1.567 0.492 0.446 0.667 0.500 N 1.148 Z: 7 4.346 1.733 0.296 0.344 0.667 0.500 N 1.404 Z: 9 6.052 1.638 0.307 0.440 0.875 0.500 CB 1.216 Z: 6 3.139 1.378 -0.116 0.609 1.000 0.400 C 1.039 Z: 14 12.953 1.611 0.576 0.899 1.000 0.846 CB 1.012 13 residues pruned to eliminate duplicates Z: 8 16.087 1.890 1.042 0.684 0.857 0.857 CB 1.553 8 residues pruned to eliminate duplicates 6 0.947 1.252 0.970 0.298 0.600 0.600 CB 0.359 ? Z: 7 2.416 1.545 0.155 0.267 0.667 0.333 CB 1.081 Z: 14 15.482 1.955 0.628 0.583 0.846 0.846 CA 1.472 14 residues pruned to eliminate duplicates Z: 10 12.482 1.455 0.836 0.817 1.000 0.667 CB 1.183 10 residues pruned to eliminate duplicates Z: 11 5.291 1.623 0.341 0.482 0.800 0.600 CB 0.978 11 residues pruned to eliminate duplicates Z: 10 15.251 1.698 0.677 0.854 0.889 0.556 O 1.483 10 residues pruned to eliminate duplicates Z: 8 8.247 1.840 0.529 0.503 1.000 0.429 CB 1.105 8 residues pruned to eliminate duplicates Z: 6 2.905 1.644 0.830 0.110 0.600 0.400 CB 1.179 Z: 10 11.224 1.999 0.535 0.489 0.778 0.778 CA 1.585 10 residues pruned to eliminate duplicates Z: 19 16.836 1.797 0.868 0.543 0.833 0.667 CB 1.361 19 residues pruned to eliminate duplicates Z: 7 11.601 1.944 0.528 0.545 1.000 0.500 CA 1.527 7 residues pruned to eliminate duplicates Z: 22 11.549 1.704 0.465 0.553 0.810 0.571 CB 1.184 22 residues pruned to eliminate duplicates Z: 9 12.550 1.828 0.856 0.597 1.000 0.875 CB 1.193 9 residues pruned to eliminate duplicates Z: 21 10.131 1.730 0.381 0.396 0.950 0.600 CB 1.115 43 residues pruned to eliminate duplicates Z: 12 16.073 1.573 0.821 0.841 1.000 0.636 CA 1.262 Z: 11 15.633 1.793 0.939 0.505 1.000 0.600 CB 1.415 11 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 4 B: 94 C: 11 CC for partial structure against native data = 41.46 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.428, Connect. = 0.745 for dens.mod. cycle 1 = 0.300, Contrast = 0.498, Connect. = 0.768 for dens.mod. cycle 2 = 0.300, Contrast = 0.590, Connect. = 0.795 for dens.mod. cycle 3 = 0.300, Contrast = 0.603, Connect. = 0.797 for dens.mod. cycle 4 = 0.300, Contrast = 0.615, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.620, Connect. = 0.801 for dens.mod. cycle 6 = 0.300, Contrast = 0.624, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.627, Connect. = 0.802 for dens.mod. cycle 8 = 0.300, Contrast = 0.628, 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) 515 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: 16 14.691 2.049 0.781 0.364 0.933 0.267 CB 1.288 B: 18 16.568 1.959 0.671 0.524 0.824 0.588 CB 1.456 C: 7 8.288 1.936 0.427 0.561 1.000 0.667 CB 1.153 D: 24 17.758 1.952 0.584 0.443 0.826 0.391 CB 1.537 34 residues pruned to eliminate duplicates E: 26 19.757 1.982 0.688 0.402 0.920 0.560 CB 1.424 F: 18 17.593 1.926 0.990 0.581 0.765 0.647 CB 1.346 18 residues pruned to eliminate duplicates G: 11 17.318 1.745 0.492 0.841 1.000 0.700 C 1.569 H: 39 19.500 1.931 0.531 0.469 0.868 0.632 CB 1.271 29 residues pruned to eliminate duplicates I: 50 24.577 1.895 0.645 0.476 0.918 0.571 CB 1.257 27 residues pruned to eliminate duplicates J: 14 10.341 2.067 0.476 0.396 0.692 0.385 CB 1.516 14 residues pruned to eliminate duplicates K: 30 25.322 1.978 0.785 0.551 0.931 0.690 CB 1.360 33 residues pruned to eliminate duplicates L: 56 33.984 1.992 0.710 0.539 0.945 0.709 CB 1.370 56 residues pruned to eliminate duplicates M: 16 14.537 1.902 0.632 0.526 1.000 0.933 CB 1.178 7 residues pruned to eliminate duplicates N: 33 17.785 1.954 0.765 0.377 0.844 0.594 CB 1.232 33 residues pruned to eliminate duplicates O: 35 16.388 1.855 0.518 0.536 0.941 0.647 CB 1.023 34 residues pruned to eliminate duplicates P: 23 24.539 1.926 0.820 0.680 0.909 0.636 CB 1.392 23 residues pruned to eliminate duplicates Q: 11 14.280 1.877 0.243 0.935 1.000 1.000 CA 1.349 11 residues pruned to eliminate duplicates R: 13 16.545 1.570 0.693 0.874 1.000 0.917 C 1.308 13 residues pruned to eliminate duplicates S: 15 16.645 1.695 0.615 0.872 0.929 0.786 CB 1.276 14 residues pruned to eliminate duplicates T: 13 16.589 1.934 0.756 0.606 0.833 0.583 CB 1.531 13 residues pruned to eliminate duplicates U: 34 21.573 1.983 0.770 0.420 0.879 0.576 CB 1.323 34 residues pruned to eliminate duplicates V: 22 17.461 1.831 0.850 0.458 0.857 0.571 CB 1.371 19 residues pruned to eliminate duplicates W: 18 19.411 1.994 0.831 0.575 0.824 0.647 CB 1.457 21 residues pruned to eliminate duplicates X: 12 15.641 1.874 0.890 0.540 0.818 0.636 CA 1.566 12 residues pruned to eliminate duplicates Y: 6 10.500 2.036 0.797 0.667 0.800 0.600 CB 1.374 12 residues pruned to eliminate duplicates Z: 27 13.339 1.931 0.395 0.462 0.962 0.577 CB 1.050 17 residues pruned to eliminate duplicates Z: 54 33.312 1.983 0.837 0.570 0.906 0.642 CB 1.296 54 residues pruned to eliminate duplicates Z: 58 28.424 1.948 0.648 0.516 0.912 0.561 CB 1.266 58 residues pruned to eliminate duplicates Z: 11 15.839 1.859 0.438 0.913 1.000 1.000 CB 1.327 11 residues pruned to eliminate duplicates Z: 11 19.230 1.737 0.938 0.888 1.000 0.900 CA 1.301 11 residues pruned to eliminate duplicates Z: 6 3.697 1.701 0.102 0.498 0.800 0.800 CB 1.106 Z: 56 30.558 1.986 0.726 0.512 0.909 0.636 CB 1.306 56 residues pruned to eliminate duplicates Z: 9 12.575 1.892 0.834 0.608 1.000 0.750 CB 1.157 9 residues pruned to eliminate duplicates Z: 26 20.820 2.014 0.794 0.492 0.880 0.800 CB 1.321 26 residues pruned to eliminate duplicates Z: 56 32.407 1.967 0.817 0.508 0.909 0.600 CB 1.334 56 residues pruned to eliminate duplicates Z: 11 17.553 1.871 0.562 0.904 1.000 0.900 CA 1.353 11 residues pruned to eliminate duplicates Z: 6 7.245 1.825 0.590 0.556 0.800 0.400 N 1.321 Z: 26 20.828 2.005 0.897 0.478 0.880 0.720 CB 1.273 26 residues pruned to eliminate duplicates Z: 10 21.118 1.819 1.054 0.918 1.000 0.889 CB 1.329 10 residues pruned to eliminate duplicates Z: 32 16.159 1.951 0.569 0.380 0.839 0.516 CB 1.284 32 residues pruned to eliminate duplicates Z: 17 15.602 1.926 0.835 0.560 0.812 0.688 CB 1.281 17 residues pruned to eliminate duplicates Z: 23 13.885 1.922 0.655 0.352 0.864 0.409 CB 1.265 22 residues pruned to eliminate duplicates Z: 27 13.183 1.869 0.356 0.463 0.885 0.577 CB 1.197 27 residues pruned to eliminate duplicates Z: 10 15.713 1.727 1.063 0.596 0.889 0.778 O 1.509 10 residues pruned to eliminate duplicates Z: 18 8.328 1.726 0.592 0.374 0.824 0.529 CB 1.022 18 residues pruned to eliminate duplicates Z: 13 16.081 1.973 0.466 0.577 1.000 0.750 CA 1.490 13 residues pruned to eliminate duplicates Z: 7 9.592 1.874 0.899 0.686 0.833 0.833 N 1.114 Z: 7 6.288 1.762 0.485 0.433 0.833 0.500 CB 1.262 7 residues pruned to eliminate duplicates Z: 9 8.365 1.858 0.613 0.428 0.750 0.375 CA 1.418 9 residues pruned to eliminate duplicates Z: 8 4.187 1.850 0.078 0.474 0.714 0.571 CB 1.141 Z: 11 11.462 1.966 0.534 0.493 1.000 0.500 CB 1.211 11 residues pruned to eliminate duplicates Z: 9 10.152 1.815 0.216 0.810 1.000 0.750 CA 1.242 9 residues pruned to eliminate duplicates Z: 12 13.788 1.844 0.638 0.901 0.909 0.636 CB 1.080 12 residues pruned to eliminate duplicates Z: 25 14.502 1.937 0.542 0.394 0.875 0.583 CB 1.267 25 residues pruned to eliminate duplicates Z: 51 22.297 1.886 0.680 0.422 0.860 0.580 CB 1.254 73 residues pruned to eliminate duplicates Z: 52 30.944 1.901 0.827 0.502 0.922 0.608 CB 1.351 52 residues pruned to eliminate duplicates Z: 40 16.043 1.953 0.380 0.374 0.897 0.564 CB 1.215 40 residues pruned to eliminate duplicates Z: 8 3.711 1.640 0.270 0.488 0.857 0.857 CB 0.795 8 residues pruned to eliminate duplicates Z: 19 13.209 1.873 0.877 0.492 0.778 0.556 CB 1.148 19 residues pruned to eliminate duplicates Z: 17 13.045 1.840 0.826 0.545 0.812 0.688 CB 1.144 Z: 10 6.938 1.690 0.281 0.484 0.778 0.667 CA 1.396 10 residues pruned to eliminate duplicates Z: 10 7.189 1.917 0.401 0.438 0.778 0.444 CB 1.223 10 residues pruned to eliminate duplicates Z: 38 19.149 1.919 0.614 0.394 0.865 0.541 CB 1.314 38 residues pruned to eliminate duplicates Z: 27 18.935 1.847 0.646 0.561 0.885 0.692 CB 1.301 27 residues pruned to eliminate duplicates Z: 11 21.540 1.897 0.855 0.911 1.000 1.000 CA 1.372 11 residues pruned to eliminate duplicates Z: 9 3.636 1.709 0.181 0.420 0.875 0.625 CB 0.791 9 residues pruned to eliminate duplicates Z: 17 8.912 1.727 0.360 0.386 1.000 0.688 CB 1.070 17 residues pruned to eliminate duplicates Z: 16 11.368 2.057 0.493 0.410 0.933 0.667 CB 1.126 16 residues pruned to eliminate duplicates Z: 18 12.457 1.914 0.524 0.484 0.941 0.765 CB 1.118 18 residues pruned to eliminate duplicates Z: 13 18.648 1.704 0.684 0.880 1.000 0.917 CB 1.359 Z: 30 27.531 1.954 0.860 0.643 0.931 0.621 CB 1.322 30 residues pruned to eliminate duplicates Z: 6 2.486 1.558 0.743 0.478 0.600 0.600 CB 0.698 Z: 14 10.951 1.943 0.556 0.406 0.846 0.692 CB 1.309 14 residues pruned to eliminate duplicates Z: 7 8.471 2.006 0.713 0.554 0.833 0.667 CB 1.146 7 residues pruned to eliminate duplicates Z: 7 2.132 1.583 0.528 0.419 0.833 0.500 CB 0.470 Z: 11 19.568 1.735 0.626 0.908 1.000 0.900 CA 1.558 12 residues pruned to eliminate duplicates Z: 14 8.547 1.859 0.522 0.412 0.769 0.615 CB 1.195 14 residues pruned to eliminate duplicates Z: 12 15.056 1.633 0.618 0.926 1.000 0.909 CB 1.204 12 residues pruned to eliminate duplicates Z: 54 27.855 1.923 0.685 0.526 0.943 0.566 CB 1.220 54 residues pruned to eliminate duplicates Z: 11 16.679 1.734 0.532 0.888 1.000 1.000 CB 1.430 11 residues pruned to eliminate duplicates Z: 7 12.463 1.842 0.686 0.666 1.000 0.833 CB 1.406 24 residues pruned to eliminate duplicates Z: 14 6.912 1.519 0.265 0.479 0.846 0.538 CB 1.204 14 residues pruned to eliminate duplicates Z: 10 18.491 1.790 0.869 0.899 1.000 0.778 CA 1.317 10 residues pruned to eliminate duplicates Z: 16 10.244 1.611 0.720 0.566 0.933 0.800 CB 0.960 16 residues pruned to eliminate duplicates Z: 9 12.504 1.834 0.542 0.658 1.000 0.875 CB 1.350 9 residues pruned to eliminate duplicates Z: 10 8.803 1.785 0.303 0.680 1.000 0.667 CB 1.069 Z: 11 2.988 1.517 0.307 0.376 0.700 0.400 N 0.778 Z: 18 8.977 1.721 0.760 0.374 0.882 0.588 CB 0.932 18 residues pruned to eliminate duplicates Z: 17 10.331 1.817 0.594 0.512 0.875 0.812 CB 1.007 17 residues pruned to eliminate duplicates Z: 8 7.060 1.774 0.477 0.461 0.857 0.429 CA 1.236 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.669 1.440 0.307 0.368 1.000 0.667 C 1.167 7 residues pruned to eliminate duplicates Z: 27 19.561 1.863 0.626 0.598 1.000 0.731 CB 1.153 39 residues pruned to eliminate duplicates Z: 23 16.832 1.960 0.543 0.438 0.909 0.500 CB 1.393 23 residues pruned to eliminate duplicates Z: 6 4.472 1.301 1.100 0.440 0.800 0.600 N 0.973 6 residues pruned to eliminate duplicates Z: 17 21.797 2.017 0.828 0.565 0.875 0.625 CB 1.586 17 residues pruned to eliminate duplicates Z: 6 5.474 1.541 1.203 0.267 0.800 0.400 CA 1.175 6 residues pruned to eliminate duplicates Z: 18 19.494 1.917 0.725 0.532 0.941 0.588 CB 1.472 18 residues pruned to eliminate duplicates Z: 7 5.534 1.568 0.540 0.243 1.000 0.333 O 1.260 7 residues pruned to eliminate duplicates Z: 23 16.948 1.872 0.710 0.448 0.909 0.636 CB 1.309 23 residues pruned to eliminate duplicates Z: 17 18.486 1.991 1.046 0.489 0.812 0.438 CB 1.412 17 residues pruned to eliminate duplicates Z: 6 5.017 1.840 0.928 0.241 0.800 0.600 CB 1.067 6 residues pruned to eliminate duplicates Z: 24 21.520 1.941 0.930 0.508 0.870 0.522 CB 1.367 25 residues pruned to eliminate duplicates Z: 6 7.620 1.935 0.752 0.284 1.000 0.200 CA 1.282 6 residues pruned to eliminate duplicates Z: 8 7.003 2.167 0.374 0.308 0.857 0.571 CB 1.283 8 residues pruned to eliminate duplicates Z: 7 6.477 2.202 0.387 0.291 0.833 0.500 CB 1.314 7 residues pruned to eliminate duplicates Z: 6 3.995 2.125 0.077 0.148 1.000 0.000 CB 1.205 6 residues pruned to eliminate duplicates Z: 11 9.546 2.127 0.509 0.247 0.900 0.300 CB 1.398 11 residues pruned to eliminate duplicates Z: 11 12.236 2.156 0.640 0.345 0.900 0.300 CB 1.439 11 residues pruned to eliminate duplicates Z: 17 12.522 1.972 0.518 0.389 0.938 0.500 CB 1.255 17 residues pruned to eliminate duplicates Z: 19 11.272 1.856 0.675 0.410 0.889 0.611 CB 1.057 19 residues pruned to eliminate duplicates Z: 10 7.148 1.866 0.602 0.517 0.778 0.778 CB 1.007 10 residues pruned to eliminate duplicates Z: 8 7.846 1.891 0.689 0.509 0.857 0.714 CB 1.074 8 residues pruned to eliminate duplicates Z: 8 6.468 1.728 0.747 0.348 0.714 0.429 CB 1.337 8 residues pruned to eliminate duplicates Z: 46 24.882 1.987 0.739 0.448 0.822 0.511 CB 1.378 42 residues pruned to eliminate duplicates Z: 6 3.685 1.637 0.484 0.281 0.800 0.600 CA 1.086 6 residues pruned to eliminate duplicates Z: 55 29.077 1.914 0.725 0.548 0.870 0.704 CB 1.315 55 residues pruned to eliminate duplicates Z: 56 30.360 1.991 0.691 0.486 0.927 0.527 CB 1.329 56 residues pruned to eliminate duplicates Z: 17 16.750 1.920 0.903 0.568 0.875 0.688 CB 1.226 17 residues pruned to eliminate duplicates Z: 16 14.488 1.945 0.946 0.526 0.867 0.600 CB 1.111 16 residues pruned to eliminate duplicates Z: 40 25.645 1.917 0.822 0.484 0.897 0.615 CB 1.331 40 residues pruned to eliminate duplicates Z: 55 32.705 2.000 0.787 0.520 0.907 0.630 CB 1.346 55 residues pruned to eliminate duplicates Z: 36 20.715 1.898 0.821 0.481 0.857 0.571 CB 1.205 36 residues pruned to eliminate duplicates Z: 6 2.689 1.730 0.072 0.475 0.600 0.200 CB 1.109 6 residues pruned to eliminate duplicates Z: 28 15.666 1.911 0.497 0.431 0.889 0.556 CB 1.272 38 residues pruned to eliminate duplicates Z: 33 23.092 2.031 0.738 0.459 0.906 0.562 CB 1.330 34 residues pruned to eliminate duplicates Z: 6 3.963 1.699 0.339 0.214 0.800 0.200 CA 1.365 6 residues pruned to eliminate duplicates Z: 35 19.152 2.018 0.487 0.381 0.912 0.500 CB 1.363 35 residues pruned to eliminate duplicates Z: 37 17.309 1.960 0.590 0.380 0.861 0.444 CB 1.221 37 residues pruned to eliminate duplicates Z: 37 26.762 1.966 0.829 0.532 0.944 0.583 CB 1.273 37 residues pruned to eliminate duplicates Z: 46 26.455 1.883 0.747 0.494 0.911 0.556 CB 1.324 46 residues pruned to eliminate duplicates Z: 71 30.158 1.985 0.762 0.451 0.843 0.586 CB 1.286 55 residues pruned to eliminate duplicates Z: 7 6.004 1.654 0.898 0.345 0.833 0.500 CB 1.109 7 residues pruned to eliminate duplicates Z: 36 18.360 1.967 0.694 0.401 0.829 0.629 CB 1.246 36 residues pruned to eliminate duplicates Z: 20 13.227 1.997 0.688 0.399 0.842 0.579 CB 1.190 20 residues pruned to eliminate duplicates Z: 31 23.878 2.035 0.707 0.438 0.933 0.533 CB 1.434 31 residues pruned to eliminate duplicates Z: 23 19.353 2.010 0.834 0.423 0.909 0.636 CB 1.334 23 residues pruned to eliminate duplicates Z: 33 21.484 1.941 0.656 0.346 0.906 0.594 CB 1.540 33 residues pruned to eliminate duplicates Z: 42 33.620 1.985 0.865 0.567 0.927 0.561 CB 1.434 42 residues pruned to eliminate duplicates Z: 40 31.623 2.005 0.817 0.553 0.949 0.615 CB 1.391 40 residues pruned to eliminate duplicates Z: 56 35.652 1.989 0.818 0.542 0.945 0.727 CB 1.349 56 residues pruned to eliminate duplicates Z: 47 33.562 1.997 0.768 0.534 0.957 0.652 CB 1.418 47 residues pruned to eliminate duplicates Z: 63 32.152 1.979 0.714 0.459 0.887 0.597 CB 1.415 63 residues pruned to eliminate duplicates Z: 46 29.980 1.971 0.751 0.539 0.956 0.644 CB 1.305 46 residues pruned to eliminate duplicates Z: 30 25.846 1.958 0.795 0.577 0.966 0.517 CB 1.314 30 residues pruned to eliminate duplicates Z: 26 26.969 1.910 0.865 0.655 1.000 0.600 CB 1.310 26 residues pruned to eliminate duplicates Z: 26 29.550 1.989 0.835 0.657 1.000 0.640 CB 1.400 26 residues pruned to eliminate duplicates Z: 25 27.684 1.936 0.778 0.659 1.000 0.583 CB 1.416 25 residues pruned to eliminate duplicates Z: 56 30.579 2.005 0.626 0.521 0.909 0.745 CB 1.363 56 residues pruned to eliminate duplicates Z: 56 36.677 2.014 0.836 0.585 0.909 0.673 CB 1.355 56 residues pruned to eliminate duplicates Z: 25 27.760 1.907 0.826 0.697 1.000 0.667 CB 1.359 25 residues pruned to eliminate duplicates Z: 24 21.235 1.856 0.743 0.678 0.913 0.609 CB 1.273 24 residues pruned to eliminate duplicates Z: 43 28.157 1.929 0.818 0.514 0.905 0.548 CB 1.350 43 residues pruned to eliminate duplicates Z: 24 26.133 1.947 0.748 0.675 1.000 0.783 CB 1.364 24 residues pruned to eliminate duplicates Z: 25 27.980 1.918 0.831 0.649 0.958 0.792 CB 1.477 25 residues pruned to eliminate duplicates Z: 15 24.254 1.882 1.097 0.750 0.929 0.857 CA 1.415 15 residues pruned to eliminate duplicates Z: 46 27.180 1.967 0.584 0.493 0.933 0.556 CB 1.403 46 residues pruned to eliminate duplicates Z: 24 24.306 1.900 0.887 0.641 0.913 0.652 CB 1.357 24 residues pruned to eliminate duplicates Z: 29 23.042 1.900 0.652 0.573 0.893 0.571 CB 1.449 29 residues pruned to eliminate duplicates Z: 44 26.314 1.906 0.756 0.502 0.907 0.721 CB 1.319 44 residues pruned to eliminate duplicates Z: 30 26.587 1.971 0.712 0.620 0.931 0.655 CB 1.403 30 residues pruned to eliminate duplicates Z: 40 34.404 1.996 0.888 0.577 0.974 0.744 CB 1.394 40 residues pruned to eliminate duplicates Z: 24 26.959 1.933 0.703 0.679 1.000 0.783 CA 1.449 24 residues pruned to eliminate duplicates Z: 12 19.043 1.667 0.921 0.877 1.000 0.727 CB 1.302 Z: 14 14.253 1.602 0.731 0.818 1.000 0.615 CB 1.082 12 residues pruned to eliminate duplicates Z: 13 15.133 1.658 0.633 0.856 0.917 0.750 CB 1.299 13 residues pruned to eliminate duplicates Z: 14 12.775 1.765 0.695 0.745 1.000 0.692 CB 0.952 14 residues pruned to eliminate duplicates Z: 12 14.739 1.689 0.755 0.903 0.909 0.636 CB 1.175 12 residues pruned to eliminate duplicates Z: 15 14.475 1.781 0.767 0.773 0.929 0.714 CB 1.040 15 residues pruned to eliminate duplicates Z: 16 11.358 1.690 0.772 0.667 1.000 0.533 CB 0.839 16 residues pruned to eliminate duplicates Z: 14 12.417 1.692 0.801 0.737 0.923 0.615 CB 0.990 14 residues pruned to eliminate duplicates Z: 25 18.818 1.840 0.690 0.696 1.000 0.667 CB 1.033 39 residues pruned to eliminate duplicates 100 residues left after pruning, divided into chains as follows: A: 100 CC for partial structure against native data = 38.83 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.446, Connect. = 0.747 for dens.mod. cycle 1 = 0.300, Contrast = 0.515, Connect. = 0.768 for dens.mod. cycle 2 = 0.300, Contrast = 0.607, Connect. = 0.796 for dens.mod. cycle 3 = 0.300, Contrast = 0.617, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.627, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.630, Connect. = 0.801 for dens.mod. cycle 6 = 0.300, Contrast = 0.634, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.636, Connect. = 0.803 for dens.mod. cycle 8 = 0.300, Contrast = 0.637, Connect. = 0.804 for dens.mod. cycle 9 = 0.300, Contrast = 0.638, Connect. = 0.804 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 537 peaks > 0.5 sigma used to seed fragment search Space for about 150 unique residues taking solvent into account 118 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 12.907 2.100 0.566 0.370 0.900 0.500 CB 1.586 B: 26 19.742 1.988 0.860 0.479 0.760 0.560 CB 1.435 9 residues pruned to eliminate duplicates C: 15 8.006 2.048 0.236 0.305 0.857 0.643 CB 1.225 15 residues pruned to eliminate duplicates D: 60 32.304 1.942 0.751 0.508 0.915 0.678 CB 1.341 E: 18 15.729 1.973 0.784 0.451 0.824 0.647 CB 1.383 18 residues pruned to eliminate duplicates F: 14 13.285 2.016 0.678 0.324 0.846 0.615 CB 1.563 14 residues pruned to eliminate duplicates G: 57 31.579 1.958 0.786 0.508 0.893 0.589 CB 1.341 57 residues pruned to eliminate duplicates H: 18 17.197 1.931 0.540 0.534 0.882 0.647 CB 1.538 18 residues pruned to eliminate duplicates I: 10 9.212 1.610 0.995 0.394 0.778 0.444 CA 1.376 9 residues pruned to eliminate duplicates J: 15 19.512 1.794 0.673 0.863 0.929 0.857 CB 1.372 15 residues pruned to eliminate duplicates K: 17 15.099 1.907 0.588 0.557 0.875 0.625 CB 1.349 17 residues pruned to eliminate duplicates L: 20 17.282 1.872 0.750 0.537 0.842 0.632 CB 1.386 21 residues pruned to eliminate duplicates M: 57 30.444 1.952 0.792 0.540 0.875 0.679 CB 1.278 60 residues pruned to eliminate duplicates N: 11 9.984 2.020 0.249 0.342 1.000 0.400 CB 1.486 11 residues pruned to eliminate duplicates O: 16 14.695 1.952 0.740 0.506 0.933 0.733 CB 1.189 P: 14 19.138 1.876 0.547 0.882 0.923 0.846 CB 1.433 14 residues pruned to eliminate duplicates Q: 14 15.390 1.834 0.815 0.487 0.923 0.615 CB 1.407 14 residues pruned to eliminate duplicates R: 17 18.376 1.947 0.804 0.518 0.812 0.625 CB 1.581 17 residues pruned to eliminate duplicates S: 42 28.917 1.958 0.786 0.532 0.902 0.634 CB 1.386 42 residues pruned to eliminate duplicates T: 15 15.418 2.008 0.797 0.639 0.929 0.714 CB 1.079 15 residues pruned to eliminate duplicates U: 15 12.519 1.870 0.657 0.496 0.857 0.571 CB 1.264 15 residues pruned to eliminate duplicates V: 14 10.236 2.027 0.403 0.412 0.769 0.462 CB 1.423 14 residues pruned to eliminate duplicates W: 15 19.690 1.797 0.589 0.911 0.929 0.857 CA 1.407 15 residues pruned to eliminate duplicates X: 46 29.403 1.979 0.786 0.542 0.889 0.600 CB 1.338 46 residues pruned to eliminate duplicates Y: 16 18.577 1.777 0.518 0.854 0.933 0.667 CB 1.407 16 residues pruned to eliminate duplicates Z: 12 15.224 1.860 0.780 0.607 0.818 0.727 CA 1.531 12 residues pruned to eliminate duplicates Z: 18 18.454 1.846 0.833 0.486 0.941 0.647 CB 1.425 18 residues pruned to eliminate duplicates Z: 12 18.125 1.838 0.587 0.914 1.000 0.909 CA 1.325 12 residues pruned to eliminate duplicates Z: 16 8.738 1.861 0.723 0.362 0.733 0.600 CB 1.113 16 residues pruned to eliminate duplicates Z: 25 17.250 1.821 0.501 0.622 0.958 0.708 CB 1.198 16 residues pruned to eliminate duplicates Z: 57 32.855 1.974 0.910 0.524 0.875 0.571 CB 1.300 57 residues pruned to eliminate duplicates Z: 7 10.050 1.858 0.912 0.593 0.833 0.667 CB 1.268 7 residues pruned to eliminate duplicates Z: 19 16.058 1.912 0.864 0.497 0.778 0.500 CB 1.369 19 residues pruned to eliminate duplicates Z: 13 17.242 1.863 0.688 0.895 0.833 0.667 CB 1.361 13 residues pruned to eliminate duplicates Z: 23 15.437 1.876 0.630 0.447 0.773 0.682 CB 1.470 23 residues pruned to eliminate duplicates Z: 10 9.154 1.429 0.384 0.865 0.889 0.778 CA 1.272 10 residues pruned to eliminate duplicates Z: 8 4.321 1.623 0.597 0.211 0.714 0.429 CB 1.240 Z: 32 9.088 1.729 0.357 0.344 0.710 0.452 CB 1.161 32 residues pruned to eliminate duplicates Z: 11 11.081 1.505 0.940 0.563 0.900 0.600 N 1.254 11 residues pruned to eliminate duplicates Z: 10 14.078 1.985 1.008 0.594 1.000 0.889 CB 1.076 10 residues pruned to eliminate duplicates Z: 31 26.981 1.943 0.805 0.609 0.933 0.700 CB 1.357 31 residues pruned to eliminate duplicates Z: 14 17.467 1.826 0.468 0.914 0.923 0.692 CA 1.385 14 residues pruned to eliminate duplicates Z: 17 15.705 1.923 0.681 0.533 1.000 0.750 CB 1.176 17 residues pruned to eliminate duplicates Z: 8 12.171 1.590 0.544 0.894 1.000 0.714 C 1.344 8 residues pruned to eliminate duplicates Z: 28 26.461 1.981 0.674 0.636 0.963 0.667 CA 1.404 29 residues pruned to eliminate duplicates Z: 16 9.785 1.881 0.477 0.457 0.933 0.667 CB 1.018 16 residues pruned to eliminate duplicates Z: 15 16.714 1.958 0.792 0.634 0.929 0.643 CB 1.209 15 residues pruned to eliminate duplicates Z: 6 6.180 1.375 0.892 0.419 1.000 0.400 CB 1.156 6 residues pruned to eliminate duplicates Z: 11 8.709 1.431 0.365 0.884 0.900 0.600 CA 1.132 11 residues pruned to eliminate duplicates Z: 19 19.096 1.916 0.895 0.544 0.889 0.667 CB 1.335 19 residues pruned to eliminate duplicates Z: 7 4.616 1.495 0.846 0.336 0.667 0.500 C 1.226 7 residues pruned to eliminate duplicates Z: 11 19.233 1.799 0.854 0.910 1.000 0.900 CA 1.293 11 residues pruned to eliminate duplicates Z: 16 14.099 1.946 0.668 0.524 0.933 0.800 CB 1.174 16 residues pruned to eliminate duplicates Z: 46 26.269 1.939 0.747 0.472 0.889 0.622 CB 1.338 46 residues pruned to eliminate duplicates Z: 11 23.403 1.953 0.827 0.912 1.000 0.900 CB 1.470 11 residues pruned to eliminate duplicates Z: 9 8.138 1.488 0.589 0.762 0.875 0.750 CA 1.101 9 residues pruned to eliminate duplicates Z: 6 8.379 1.721 0.746 0.637 1.000 0.800 CB 1.097 Z: 16 4.481 1.692 0.190 0.307 0.800 0.400 CB 0.890 16 residues pruned to eliminate duplicates Z: 6 2.952 1.618 0.276 0.544 0.800 0.600 O 0.766 Z: 19 18.163 1.962 0.605 0.593 0.889 0.667 CB 1.400 44 residues pruned to eliminate duplicates Z: 13 18.568 1.857 0.448 0.922 1.000 1.000 CA 1.402 13 residues pruned to eliminate duplicates Z: 10 11.987 1.470 0.568 0.872 1.000 0.889 C 1.263 Z: 23 16.992 1.951 0.633 0.535 0.864 0.818 CB 1.272 23 residues pruned to eliminate duplicates Z: 8 2.776 1.668 0.587 0.435 0.857 0.429 CB 0.494 Z: 8 8.542 1.685 0.984 0.571 0.714 0.714 N 1.262 Z: 6 3.854 1.871 -0.184 0.611 0.800 0.400 CB 1.271 Z: 8 2.513 1.554 -0.163 0.451 0.857 0.571 CB 0.896 3 residues pruned to eliminate duplicates Z: 16 16.924 1.995 1.011 0.572 0.867 0.667 CB 1.173 16 residues pruned to eliminate duplicates Z: 39 22.276 1.922 0.816 0.457 0.868 0.500 CB 1.245 39 residues pruned to eliminate duplicates Z: 6 5.026 1.792 0.568 0.416 0.600 0.600 CB 1.456 Z: 17 18.505 1.971 0.870 0.587 0.875 0.688 CB 1.320 18 residues pruned to eliminate duplicates Z: 7 6.606 1.722 0.387 0.774 1.000 0.833 CB 0.886 7 residues pruned to eliminate duplicates Z: 7 11.796 1.848 1.085 0.602 0.833 0.667 CB 1.361 7 residues pruned to eliminate duplicates Z: 9 5.099 1.460 0.563 0.512 0.875 0.625 N 0.891 5 residues pruned to eliminate duplicates Z: 10 10.309 1.784 0.577 0.500 0.778 0.444 CB 1.571 10 residues pruned to eliminate duplicates Z: 18 14.854 1.838 0.723 0.377 0.882 0.588 CB 1.470 18 residues pruned to eliminate duplicates Z: 57 35.315 1.976 0.882 0.532 0.946 0.679 CB 1.300 57 residues pruned to eliminate duplicates Z: 8 3.709 1.484 0.083 0.458 0.857 0.429 N 1.062 Z: 15 20.699 1.813 0.547 0.901 1.000 0.929 CB 1.409 15 residues pruned to eliminate duplicates Z: 32 16.936 1.780 0.572 0.481 0.871 0.581 CB 1.272 32 residues pruned to eliminate duplicates Z: 7 3.499 1.605 0.549 0.397 0.667 0.500 CB 0.960 Z: 17 16.533 1.920 0.812 0.518 0.875 0.562 CB 1.335 17 residues pruned to eliminate duplicates Z: 10 11.784 1.810 0.602 0.442 1.000 0.556 CB 1.437 10 residues pruned to eliminate duplicates Z: 11 24.765 1.811 1.150 0.934 1.000 1.000 CB 1.403 10 residues pruned to eliminate duplicates Z: 8 3.845 1.488 0.317 0.438 0.857 0.714 CB 0.922 Z: 46 29.624 1.955 0.767 0.514 0.956 0.600 CB 1.319 46 residues pruned to eliminate duplicates Z: 19 12.323 1.608 0.476 0.606 0.944 0.500 CB 1.171 15 residues pruned to eliminate duplicates Z: 13 7.148 1.971 0.440 0.357 0.833 0.583 CB 1.018 13 residues pruned to eliminate duplicates Z: 10 6.409 1.544 0.282 0.293 1.000 0.333 O 1.361 10 residues pruned to eliminate duplicates Z: 17 6.666 1.640 0.450 0.361 0.750 0.562 CB 1.085 17 residues pruned to eliminate duplicates Z: 30 28.140 1.904 0.867 0.623 0.966 0.724 CB 1.356 30 residues pruned to eliminate duplicates Z: 9 15.610 1.595 0.982 0.905 1.000 1.000 CB 1.243 9 residues pruned to eliminate duplicates Z: 14 13.876 1.869 0.634 0.571 0.846 0.769 CB 1.392 14 residues pruned to eliminate duplicates Z: 8 5.905 1.894 -0.029 0.711 1.000 0.857 CB 1.002 6 residues pruned to eliminate duplicates Z: 29 22.949 1.912 0.743 0.610 0.857 0.714 CB 1.367 29 residues pruned to eliminate duplicates Z: 24 14.483 1.848 0.742 0.492 0.913 0.652 CB 1.036 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.068 1.651 0.759 0.472 1.000 0.800 CA 0.961 5 residues pruned to eliminate duplicates Z: 7 3.719 1.440 0.394 0.288 1.000 0.500 CA 0.960 7 residues pruned to eliminate duplicates Z: 15 15.310 2.088 0.868 0.544 0.857 0.643 CB 1.172 16 residues pruned to eliminate duplicates Z: 6 3.352 1.705 0.329 0.301 0.800 0.200 CA 1.032 6 residues pruned to eliminate duplicates Z: 9 11.608 2.049 0.654 0.608 0.750 0.750 CB 1.458 9 residues pruned to eliminate duplicates Z: 7 6.510 1.535 0.584 0.491 0.833 0.667 CB 1.323 4 residues pruned to eliminate duplicates Z: 6 6.968 1.658 0.797 0.344 1.000 0.600 CA 1.239 6 residues pruned to eliminate duplicates Z: 31 19.617 1.946 0.766 0.423 0.800 0.533 CB 1.411 31 residues pruned to eliminate duplicates Z: 17 14.389 1.922 0.730 0.446 0.812 0.562 CB 1.407 17 residues pruned to eliminate duplicates Z: 16 16.780 1.934 0.689 0.488 0.867 0.467 CB 1.550 16 residues pruned to eliminate duplicates Z: 14 10.544 1.843 0.695 0.365 0.769 0.308 CB 1.407 14 residues pruned to eliminate duplicates Z: 16 19.873 1.997 0.798 0.533 0.933 0.533 CA 1.482 16 residues pruned to eliminate duplicates Z: 16 18.861 1.945 0.814 0.597 0.867 0.600 CA 1.451 16 residues pruned to eliminate duplicates Z: 15 19.103 1.958 0.967 0.508 0.929 0.643 CA 1.416 15 residues pruned to eliminate duplicates Z: 17 20.249 1.964 0.796 0.545 0.875 0.562 CB 1.570 17 residues pruned to eliminate duplicates Z: 16 21.155 2.019 0.837 0.569 0.867 0.667 CB 1.590 16 residues pruned to eliminate duplicates Z: 15 18.444 1.942 0.815 0.531 0.857 0.500 CB 1.583 15 residues pruned to eliminate duplicates Z: 8 6.782 1.590 0.586 0.464 1.000 0.714 CB 1.054 8 residues pruned to eliminate duplicates Z: 18 20.593 2.012 0.662 0.578 0.941 0.529 CB 1.473 20 residues pruned to eliminate duplicates Z: 8 2.676 1.402 0.130 0.363 0.714 0.286 O 1.036 8 residues pruned to eliminate duplicates Z: 11 12.143 2.089 0.422 0.329 1.000 0.600 CB 1.560 10 residues pruned to eliminate duplicates Z: 6 2.879 1.594 0.768 0.298 0.600 0.400 O 0.953 Z: 6 2.236 1.210 0.824 0.439 1.000 0.600 N 0.483 6 residues pruned to eliminate duplicates Z: 6 6.516 1.823 0.702 0.241 0.800 0.800 CB 1.584 5 residues pruned to eliminate duplicates Z: 7 4.937 1.738 0.429 0.307 0.833 0.667 CA 1.207 4 residues pruned to eliminate duplicates Z: 6 2.573 1.667 0.337 0.250 0.600 0.000 CB 1.147 6 residues pruned to eliminate duplicates Z: 24 13.618 1.878 0.441 0.515 0.913 0.478 CB 1.133 32 residues pruned to eliminate duplicates Z: 9 5.257 1.627 0.347 0.232 1.000 0.375 CB 1.159 9 residues pruned to eliminate duplicates Z: 31 18.702 1.852 0.543 0.573 0.967 0.700 CB 1.151 57 residues pruned to eliminate duplicates Z: 6 2.550 1.708 1.086 0.102 0.400 0.200 CA 1.328 6 residues pruned to eliminate duplicates Z: 13 9.626 1.848 0.891 0.411 0.750 0.500 CB 1.164 13 residues pruned to eliminate duplicates Z: 17 14.477 1.931 0.718 0.363 0.875 0.500 CB 1.444 17 residues pruned to eliminate duplicates Z: 23 16.605 1.991 0.641 0.373 0.909 0.591 CB 1.366 23 residues pruned to eliminate duplicates Z: 46 27.051 1.987 0.594 0.468 0.933 0.511 CB 1.408 46 residues pruned to eliminate duplicates Z: 19 17.007 1.884 0.813 0.394 0.944 0.611 CB 1.390 19 residues pruned to eliminate duplicates Z: 46 26.605 1.897 0.668 0.511 0.933 0.578 CB 1.329 46 residues pruned to eliminate duplicates Z: 13 10.764 1.831 0.730 0.366 0.833 0.667 CA 1.360 13 residues pruned to eliminate duplicates Z: 59 28.884 1.933 0.666 0.473 0.914 0.552 CB 1.324 59 residues pruned to eliminate duplicates Z: 15 20.805 1.877 0.881 0.535 1.000 0.571 CB 1.522 15 residues pruned to eliminate duplicates Z: 42 28.295 1.955 0.799 0.506 0.878 0.561 CB 1.422 42 residues pruned to eliminate duplicates Z: 28 23.539 2.031 0.874 0.553 0.815 0.630 CB 1.387 28 residues pruned to eliminate duplicates Z: 57 33.497 1.995 0.816 0.516 0.911 0.607 CB 1.335 57 residues pruned to eliminate duplicates Z: 7 4.028 1.481 0.816 0.369 0.833 0.500 CA 0.844 7 residues pruned to eliminate duplicates Z: 56 30.625 2.012 0.692 0.510 0.909 0.655 CB 1.321 56 residues pruned to eliminate duplicates Z: 47 33.867 1.994 0.797 0.551 0.957 0.717 CB 1.386 47 residues pruned to eliminate duplicates Z: 45 30.500 1.965 0.829 0.516 0.932 0.682 CB 1.352 45 residues pruned to eliminate duplicates Z: 57 33.448 2.003 0.770 0.518 0.911 0.714 CB 1.359 57 residues pruned to eliminate duplicates Z: 27 27.132 1.895 0.883 0.601 0.962 0.615 CA 1.409 27 residues pruned to eliminate duplicates Z: 57 36.821 1.982 0.935 0.520 0.911 0.679 CB 1.381 57 residues pruned to eliminate duplicates Z: 29 24.635 1.908 0.811 0.602 0.929 0.643 CA 1.317 29 residues pruned to eliminate duplicates Z: 57 32.227 1.984 0.800 0.522 0.911 0.625 CB 1.296 57 residues pruned to eliminate duplicates Z: 27 19.094 1.881 0.622 0.512 0.885 0.538 CB 1.370 27 residues pruned to eliminate duplicates Z: 57 29.649 1.967 0.712 0.509 0.911 0.661 CB 1.280 57 residues pruned to eliminate duplicates Z: 24 30.275 1.992 0.995 0.648 0.957 0.739 CB 1.447 25 residues pruned to eliminate duplicates Z: 16 18.471 1.789 0.489 0.800 1.000 0.867 CA 1.377 16 residues pruned to eliminate duplicates Z: 29 31.969 1.927 1.049 0.667 0.964 0.643 CB 1.360 28 residues pruned to eliminate duplicates Z: 15 19.321 1.796 0.722 0.903 0.929 0.714 CB 1.282 15 residues pruned to eliminate duplicates Z: 16 16.626 1.764 0.620 0.859 0.867 0.733 CB 1.276 16 residues pruned to eliminate duplicates Z: 23 30.172 1.946 0.990 0.646 1.000 0.636 CB 1.449 23 residues pruned to eliminate duplicates Z: 15 19.397 1.806 0.558 0.900 0.929 0.786 CB 1.417 15 residues pruned to eliminate duplicates Z: 26 24.622 1.923 0.886 0.588 0.880 0.720 CB 1.419 27 residues pruned to eliminate duplicates Z: 12 22.133 1.840 0.884 0.914 1.000 0.909 CB 1.362 12 residues pruned to eliminate duplicates Z: 16 21.095 1.828 0.913 0.724 0.933 0.867 CA 1.363 16 residues pruned to eliminate duplicates Z: 29 28.737 1.957 0.809 0.620 0.964 0.679 CB 1.420 29 residues pruned to eliminate duplicates Z: 25 30.837 1.928 0.979 0.678 1.000 0.583 CB 1.400 25 residues pruned to eliminate duplicates Z: 15 24.698 1.868 1.112 0.743 1.000 0.857 CA 1.346 15 residues pruned to eliminate duplicates Z: 17 22.677 1.733 0.976 0.784 1.000 0.625 CB 1.290 17 residues pruned to eliminate duplicates 89 residues left after pruning, divided into chains as follows: A: 4 B: 29 C: 56 CC for partial structure against native data = 37.32 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.464, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.539, Connect. = 0.767 for dens.mod. cycle 2 = 0.300, Contrast = 0.626, Connect. = 0.795 for dens.mod. cycle 3 = 0.300, Contrast = 0.631, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.639, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.640, Connect. = 0.802 for dens.mod. cycle 6 = 0.300, Contrast = 0.643, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.642, Connect. = 0.803 for dens.mod. cycle 8 = 0.300, Contrast = 0.642, Connect. = 0.804 for dens.mod. cycle 9 = 0.300, Contrast = 0.642, Connect. = 0.804 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 544 peaks > 0.5 sigma used to seed fragment search Space for about 150 unique residues taking solvent into account 113 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 19.789 2.083 0.650 0.426 0.846 0.462 CB 1.441 B: 17 18.121 1.897 0.813 0.499 0.812 0.562 CA 1.624 16 residues pruned to eliminate duplicates C: 16 10.891 1.911 0.841 0.272 0.733 0.533 CB 1.412 D: 13 7.817 2.038 0.190 0.236 0.917 0.333 CB 1.381 12 residues pruned to eliminate duplicates E: 12 13.614 1.889 0.726 0.447 0.818 0.545 CA 1.626 14 residues pruned to eliminate duplicates F: 17 20.187 2.020 0.507 0.616 0.938 0.750 CB 1.584 18 residues pruned to eliminate duplicates G: 29 19.347 1.959 0.739 0.382 0.929 0.607 CB 1.310 11 residues pruned to eliminate duplicates H: 14 8.978 1.801 0.628 0.314 0.846 0.615 CB 1.233 14 residues pruned to eliminate duplicates I: 20 14.850 1.927 0.638 0.430 0.789 0.579 CB 1.470 20 residues pruned to eliminate duplicates J: 14 23.952 1.851 0.755 0.892 1.000 0.923 CA 1.469 K: 13 19.973 1.821 0.835 0.912 0.917 0.833 CB 1.333 13 residues pruned to eliminate duplicates L: 18 16.554 1.835 0.656 0.478 0.824 0.647 N 1.641 18 residues pruned to eliminate duplicates M: 16 13.532 1.980 0.816 0.515 0.800 0.667 CB 1.197 N: 6 8.442 1.791 0.474 0.684 0.800 0.800 N 1.509 O: 12 20.310 1.917 0.920 0.913 0.909 0.636 CB 1.296 12 residues pruned to eliminate duplicates P: 15 16.854 2.063 0.959 0.577 0.857 0.500 CB 1.207 15 residues pruned to eliminate duplicates Q: 14 21.162 1.848 0.599 0.911 1.000 0.923 CA 1.408 14 residues pruned to eliminate duplicates R: 11 19.506 1.737 0.880 0.921 1.000 0.900 CA 1.329 11 residues pruned to eliminate duplicates S: 35 20.197 2.009 0.629 0.429 0.912 0.588 CB 1.249 41 residues pruned to eliminate duplicates T: 14 17.764 1.836 0.536 0.875 0.923 0.769 CB 1.376 14 residues pruned to eliminate duplicates U: 9 10.570 1.976 0.601 0.552 0.875 0.500 CB 1.283 9 residues pruned to eliminate duplicates V: 16 15.672 1.812 0.827 0.489 0.867 0.467 CB 1.426 16 residues pruned to eliminate duplicates W: 15 17.177 1.694 0.592 0.863 1.000 0.786 CA 1.249 15 residues pruned to eliminate duplicates X: 27 23.983 1.965 0.749 0.482 0.846 0.577 CB 1.646 46 residues pruned to eliminate duplicates Y: 30 29.034 1.971 0.889 0.601 0.966 0.655 CB 1.362 14 residues pruned to eliminate duplicates Z: 31 20.145 1.930 0.651 0.496 0.800 0.533 CB 1.449 31 residues pruned to eliminate duplicates Z: 6 3.591 1.603 0.676 0.299 0.800 0.400 CB 0.935 Z: 22 12.850 1.903 0.611 0.360 0.857 0.619 CB 1.242 47 residues pruned to eliminate duplicates Z: 13 19.471 1.855 0.738 0.882 1.000 0.917 CA 1.261 13 residues pruned to eliminate duplicates Z: 26 28.278 1.950 0.790 0.660 1.000 0.760 CA 1.396 26 residues pruned to eliminate duplicates Z: 15 12.299 2.033 0.325 0.512 0.857 0.643 CB 1.408 Z: 7 6.136 1.647 0.480 0.402 0.833 0.333 O 1.368 10 residues pruned to eliminate duplicates Z: 8 7.543 1.518 0.229 0.892 0.857 0.857 CA 1.282 Z: 29 21.862 1.985 0.664 0.486 0.929 0.536 CB 1.367 12 residues pruned to eliminate duplicates Z: 8 9.237 1.571 0.246 0.867 1.000 0.571 C 1.304 6 residues pruned to eliminate duplicates Z: 8 5.975 1.744 0.619 0.582 0.857 0.571 CB 0.863 Z: 10 20.966 1.854 0.927 0.909 1.000 0.778 CB 1.389 10 residues pruned to eliminate duplicates Z: 8 3.913 1.460 0.566 0.481 0.857 0.286 N 0.769 8 residues pruned to eliminate duplicates Z: 16 11.884 1.813 0.752 0.559 0.933 0.667 CB 0.978 Z: 13 12.290 1.974 0.625 0.557 0.833 0.750 CA 1.256 13 residues pruned to eliminate duplicates Z: 9 4.140 1.650 0.281 0.279 0.750 0.375 CB 1.186 9 residues pruned to eliminate duplicates Z: 56 31.426 1.998 0.705 0.492 0.945 0.582 CB 1.325 56 residues pruned to eliminate duplicates Z: 43 26.184 2.004 0.860 0.483 0.857 0.690 CB 1.286 43 residues pruned to eliminate duplicates Z: 15 8.064 1.835 0.971 0.354 0.714 0.714 CB 0.977 15 residues pruned to eliminate duplicates Z: 17 10.131 1.783 0.518 0.499 1.000 0.625 CB 0.937 17 residues pruned to eliminate duplicates Z: 8 15.064 2.097 0.630 0.747 1.000 0.857 CB 1.336 8 residues pruned to eliminate duplicates 6 1.407 1.688 0.684 0.472 0.600 0.600 CB 0.379 ? Z: 8 3.800 1.873 0.149 0.201 0.571 0.143 CB 1.666 Z: 6 2.868 1.727 0.099 0.310 0.600 0.600 N 1.390 Z: 7 4.109 1.737 0.281 0.605 0.833 0.667 CB 0.819 Z: 9 5.587 1.851 -0.002 0.599 1.000 0.875 CB 0.973 Z: 12 21.545 1.934 0.650 0.923 1.000 1.000 CB 1.431 12 residues pruned to eliminate duplicates Z: 22 17.582 1.800 0.572 0.515 0.857 0.571 N 1.559 22 residues pruned to eliminate duplicates Z: 15 4.512 1.748 0.012 0.380 0.857 0.500 CB 0.904 15 residues pruned to eliminate duplicates Z: 6 2.907 1.509 0.544 0.299 0.800 0.600 O 0.873 4 residues pruned to eliminate duplicates Z: 26 15.135 1.990 0.474 0.465 0.880 0.680 CB 1.215 25 residues pruned to eliminate duplicates Z: 10 6.466 1.804 0.040 0.540 1.000 0.778 CB 1.105 9 residues pruned to eliminate duplicates Z: 40 33.970 1.993 0.874 0.590 0.974 0.667 CB 1.372 40 residues pruned to eliminate duplicates Z: 6 3.078 1.462 0.669 0.398 0.600 0.600 CB 1.047 6 residues pruned to eliminate duplicates Z: 11 8.774 1.875 0.322 0.385 1.000 0.600 CB 1.265 10 residues pruned to eliminate duplicates Z: 15 11.379 1.774 0.683 0.480 0.929 0.714 CB 1.119 15 residues pruned to eliminate duplicates Z: 8 5.891 1.641 0.328 0.543 0.857 0.714 O 1.142 Z: 8 6.814 1.608 0.574 0.621 0.857 0.714 N 1.059 8 residues pruned to eliminate duplicates Z: 16 18.457 1.689 0.780 0.862 0.867 0.533 CB 1.343 15 residues pruned to eliminate duplicates Z: 10 2.839 1.560 0.167 0.122 0.889 0.222 CB 0.939 Z: 37 18.799 1.902 0.684 0.404 0.806 0.472 CB 1.344 37 residues pruned to eliminate duplicates Z: 11 16.964 1.934 0.754 0.615 0.900 0.700 CA 1.575 11 residues pruned to eliminate duplicates Z: 12 17.706 1.907 0.587 0.888 0.909 0.909 CB 1.397 12 residues pruned to eliminate duplicates Z: 10 11.702 1.802 0.977 0.610 0.889 0.889 CB 1.109 10 residues pruned to eliminate duplicates Z: 9 9.140 1.894 0.500 0.355 0.875 0.375 O 1.521 9 residues pruned to eliminate duplicates Z: 9 16.827 2.038 0.643 0.670 1.000 0.750 CB 1.518 9 residues pruned to eliminate duplicates Z: 12 12.918 1.736 0.795 0.561 0.818 0.727 CB 1.440 11 residues pruned to eliminate duplicates Z: 6 4.560 1.720 0.633 0.710 0.800 0.800 N 0.750 Z: 12 10.390 1.358 0.486 0.906 1.000 0.364 CB 1.104 10 residues pruned to eliminate duplicates Z: 15 13.190 1.982 0.592 0.550 0.857 0.643 CB 1.241 15 residues pruned to eliminate duplicates Z: 9 8.170 1.468 0.979 0.788 0.875 0.500 CB 0.882 9 residues pruned to eliminate duplicates Z: 8 5.462 1.638 0.821 0.368 0.714 0.714 CB 1.117 Z: 21 16.162 1.921 0.720 0.563 0.850 0.750 CB 1.211 38 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.841 1.561 0.751 0.378 0.667 0.500 C 1.236 7 residues pruned to eliminate duplicates Z: 12 16.261 1.938 0.779 0.571 0.818 0.545 CA 1.623 12 residues pruned to eliminate duplicates Z: 14 20.531 2.052 0.856 0.618 0.846 0.692 CB 1.580 14 residues pruned to eliminate duplicates Z: 16 16.519 2.005 0.909 0.544 0.800 0.600 CB 1.334 17 residues pruned to eliminate duplicates Z: 6 7.146 1.704 0.669 0.416 1.000 0.400 CA 1.226 6 residues pruned to eliminate duplicates Z: 15 18.715 1.993 0.941 0.503 0.786 0.571 CB 1.641 15 residues pruned to eliminate duplicates Z: 16 14.724 1.881 0.776 0.430 0.800 0.600 CA 1.530 16 residues pruned to eliminate duplicates Z: 19 19.596 1.911 0.772 0.529 0.833 0.556 CB 1.592 19 residues pruned to eliminate duplicates Z: 16 18.809 2.007 0.901 0.481 0.800 0.667 CA 1.622 16 residues pruned to eliminate duplicates Z: 30 18.221 1.949 0.642 0.402 0.828 0.448 CB 1.416 30 residues pruned to eliminate duplicates Z: 17 11.807 2.029 0.431 0.346 0.875 0.562 CB 1.374 17 residues pruned to eliminate duplicates Z: 29 17.505 2.016 0.635 0.399 0.786 0.464 CB 1.422 29 residues pruned to eliminate duplicates Z: 28 20.264 2.018 0.740 0.433 0.815 0.444 CB 1.461 30 residues pruned to eliminate duplicates Z: 6 4.533 2.022 0.179 0.287 0.800 0.200 CB 1.350 6 residues pruned to eliminate duplicates Z: 15 10.543 2.047 0.488 0.285 0.786 0.500 CB 1.501 15 residues pruned to eliminate duplicates Z: 29 18.879 2.020 0.643 0.386 0.821 0.464 CB 1.477 29 residues pruned to eliminate duplicates Z: 14 9.952 2.000 0.449 0.351 0.923 0.462 CB 1.212 14 residues pruned to eliminate duplicates Z: 11 9.801 2.005 0.473 0.324 0.900 0.400 CB 1.414 11 residues pruned to eliminate duplicates Z: 10 13.307 2.176 0.455 0.383 1.000 0.556 CB 1.587 10 residues pruned to eliminate duplicates Z: 11 13.629 2.117 0.517 0.391 1.000 0.600 CB 1.506 10 residues pruned to eliminate duplicates Z: 8 2.643 1.439 0.532 0.226 0.714 0.286 CA 0.873 8 residues pruned to eliminate duplicates Z: 31 21.279 1.966 0.872 0.425 0.900 0.400 CB 1.268 31 residues pruned to eliminate duplicates Z: 57 29.824 1.979 0.751 0.513 0.911 0.661 CB 1.246 57 residues pruned to eliminate duplicates Z: 55 39.516 2.043 0.927 0.544 0.944 0.667 CB 1.386 57 residues pruned to eliminate duplicates Z: 8 3.854 1.572 0.762 0.314 0.714 0.286 CB 0.904 8 residues pruned to eliminate duplicates Z: 56 34.881 2.015 0.804 0.533 0.927 0.673 CB 1.350 56 residues pruned to eliminate duplicates Z: 26 23.924 2.083 0.837 0.497 0.880 0.720 CB 1.425 26 residues pruned to eliminate duplicates Z: 41 26.512 1.996 0.851 0.424 0.875 0.550 CB 1.403 39 residues pruned to eliminate duplicates Z: 6 3.450 1.392 1.104 0.316 0.600 0.400 O 1.076 6 residues pruned to eliminate duplicates Z: 26 22.874 2.104 0.910 0.447 0.880 0.600 CB 1.367 27 residues pruned to eliminate duplicates Z: 6 9.496 1.867 0.688 0.426 1.000 0.800 CA 1.456 6 residues pruned to eliminate duplicates Z: 39 25.087 2.029 0.793 0.458 0.868 0.579 CB 1.344 39 residues pruned to eliminate duplicates Z: 42 32.523 2.013 0.884 0.588 0.927 0.585 CB 1.328 42 residues pruned to eliminate duplicates Z: 41 33.871 2.020 0.849 0.551 0.950 0.625 CB 1.436 41 residues pruned to eliminate duplicates Z: 6 3.217 1.443 0.267 0.349 0.800 0.400 CA 1.159 6 residues pruned to eliminate duplicates Z: 48 30.661 2.005 0.767 0.519 0.915 0.702 CB 1.354 48 residues pruned to eliminate duplicates Z: 58 35.609 2.013 0.795 0.527 0.947 0.596 CB 1.341 58 residues pruned to eliminate duplicates Z: 29 31.023 1.999 0.892 0.637 0.964 0.714 CA 1.414 29 residues pruned to eliminate duplicates Z: 44 25.869 2.052 0.675 0.450 0.930 0.651 CB 1.299 44 residues pruned to eliminate duplicates Z: 41 37.839 2.032 1.013 0.565 0.975 0.725 CB 1.409 41 residues pruned to eliminate duplicates Z: 7 4.816 1.670 0.180 0.253 1.000 0.500 N 1.325 7 residues pruned to eliminate duplicates Z: 31 27.538 1.935 0.851 0.591 0.967 0.733 CB 1.331 31 residues pruned to eliminate duplicates Z: 29 32.849 1.983 0.965 0.641 0.964 0.821 CA 1.448 29 residues pruned to eliminate duplicates Z: 7 4.829 1.860 0.460 0.373 0.833 0.333 CB 0.997 7 residues pruned to eliminate duplicates Z: 25 29.248 1.998 0.814 0.645 1.000 0.792 CB 1.438 25 residues pruned to eliminate duplicates Z: 26 27.175 1.940 0.838 0.620 1.000 0.720 CA 1.361 26 residues pruned to eliminate duplicates Z: 27 27.114 1.932 0.778 0.606 1.000 0.769 CB 1.400 27 residues pruned to eliminate duplicates Z: 56 31.889 2.008 0.715 0.489 0.945 0.600 CB 1.336 56 residues pruned to eliminate duplicates Z: 26 29.111 1.915 0.874 0.678 1.000 0.800 CA 1.377 26 residues pruned to eliminate duplicates Z: 56 38.218 2.030 0.847 0.574 0.945 0.727 CB 1.354 56 residues pruned to eliminate duplicates Z: 16 17.193 1.700 0.682 0.860 0.867 0.667 CB 1.318 16 residues pruned to eliminate duplicates Z: 38 31.640 1.897 0.908 0.593 0.946 0.649 CB 1.390 67 residues pruned to eliminate duplicates Z: 43 34.696 1.997 0.901 0.554 0.952 0.690 CB 1.406 43 residues pruned to eliminate duplicates Z: 31 25.379 1.890 0.851 0.578 0.933 0.600 CB 1.317 30 residues pruned to eliminate duplicates Z: 15 20.596 1.815 0.783 0.864 0.857 0.643 CA 1.454 15 residues pruned to eliminate duplicates Z: 25 28.616 1.883 0.967 0.670 0.958 0.750 CA 1.407 26 residues pruned to eliminate duplicates Z: 14 23.478 1.798 1.054 0.941 0.923 0.615 CB 1.325 13 residues pruned to eliminate duplicates Z: 14 25.938 1.852 0.992 0.902 1.000 0.769 CB 1.390 14 residues pruned to eliminate duplicates 83 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 57 D: 12 CC for partial structure against native data = 31.32 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.432, Connect. = 0.731 for dens.mod. cycle 1 = 0.300, Contrast = 0.508, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.606, Connect. = 0.796 for dens.mod. cycle 3 = 0.300, Contrast = 0.615, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.626, Connect. = 0.801 for dens.mod. cycle 5 = 0.300, Contrast = 0.630, Connect. = 0.803 for dens.mod. cycle 6 TimeTaking 27.95