null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:18:30 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: ./2o8q-2.5-parrot-mrncs/2o8q-2.5-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2o8q-2.5-parrot-mrncs/2o8q-2.5-parrot-mrncs.ins Phases from ./2o8q-2.5-parrot-mrncs/2o8q-2.5-parrot-mrncs.phi Native data from ./2o8q-2.5-parrot-mrncs/2o8q-2.5-parrot-mrncs.hkl Listing output to ./2o8q-2.5-parrot-mrncs/2o8q-2.5-parrot-mrncs.lst Phases output to ./2o8q-2.5-parrot-mrncs/2o8q-2.5-parrot-mrncs.phs Poly-Ala trace output to ./2o8q-2.5-parrot-mrncs/2o8q-2.5-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: P 42 21 2 Allowed origin shift code: 9 14305 Reflections read from file ./2o8q-2.5-parrot-mrncs/2o8q-2.5-parrot-mrncs.phi 14305 Reflections read from file ./2o8q-2.5-parrot-mrncs/2o8q-2.5-parrot-mrncs.hkl 14305 Unique data, highest resolution = 2.501 Angstroms Anisotropic scaling: intensities multiplied by 0.000196h^2 +0.000196k^2 -0.000586l^2 +0.000000kl +0.000000hl +0.000000hk 105 Reflections with d > 2.701 and 0 in range 2.701 > d > 2.501 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 23 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.595 ** -f missing ?? ** = 0.300, Contrast = 0.486, Connect. = 0.645 for dens.mod. cycle 1 = 0.300, Contrast = 0.602, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.788, Connect. = 0.707 for dens.mod. cycle 3 = 0.300, Contrast = 0.848, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.878, Connect. = 0.730 for dens.mod. cycle 5 = 0.300, Contrast = 0.896, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.906, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.913, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.916, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.919, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 856 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 238 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 16.815 1.861 0.887 0.434 0.846 0.500 CB 1.188 B: 8 15.333 1.786 0.706 0.860 1.000 1.000 O 1.399 C: 8 17.044 1.873 0.513 0.884 1.000 1.000 O 1.642 D: 7 7.890 1.805 0.501 0.719 0.833 0.833 CB 1.171 E: 7 18.931 1.967 0.766 0.850 1.000 0.833 CB 1.648 7 residues pruned to eliminate duplicates F: 9 16.048 1.676 0.792 0.850 1.000 0.875 O 1.399 8 residues pruned to eliminate duplicates G: 7 9.403 1.834 0.826 0.839 0.833 0.667 CB 1.027 7 residues pruned to eliminate duplicates H: 12 4.045 1.809 0.386 0.225 0.636 0.545 CB 1.055 I: 8 10.485 1.833 0.608 0.474 1.000 0.286 CB 1.380 J: 6 6.828 1.945 0.696 0.561 1.000 0.600 CB 0.872 4 residues pruned to eliminate duplicates K: 12 8.277 1.709 0.639 0.499 0.818 0.727 CB 1.090 12 residues pruned to eliminate duplicates L: 8 12.554 1.873 1.037 0.502 0.857 0.429 CB 1.449 7 residues pruned to eliminate duplicates M: 18 10.129 1.640 0.780 0.420 0.765 0.529 CB 1.197 N: 6 9.131 1.681 0.955 0.427 1.000 0.600 O 1.340 O: 11 10.692 1.819 0.576 0.483 0.800 0.500 CA 1.500 11 residues pruned to eliminate duplicates P: 14 9.498 1.647 0.393 0.456 0.923 0.692 CB 1.301 14 residues pruned to eliminate duplicates Q: 16 6.078 1.830 0.268 0.381 0.800 0.533 CB 0.959 16 residues pruned to eliminate duplicates R: 9 7.656 1.642 0.357 0.604 1.000 0.625 CB 1.100 S: 22 17.007 1.815 0.822 0.488 0.952 0.571 CB 1.193 T: 6 5.551 1.686 0.694 0.492 0.600 0.600 N 1.460 U: 6 18.407 2.013 0.922 0.788 1.000 0.800 CA 1.652 6 residues pruned to eliminate duplicates V: 12 8.118 1.739 0.310 0.617 0.909 0.727 CB 1.058 W: 10 3.856 1.590 0.910 0.272 0.667 0.222 CB 0.823 X: 15 10.877 1.747 0.587 0.512 0.929 0.500 CB 1.116 9 residues pruned to eliminate duplicates Y: 8 7.337 1.718 0.376 0.676 1.000 0.571 CB 0.998 9 residues pruned to eliminate duplicates Z: 9 17.411 1.612 1.220 0.868 1.000 0.750 N 1.257 9 residues pruned to eliminate duplicates Z: 7 6.152 1.563 0.651 0.398 0.833 0.333 O 1.301 8 residues pruned to eliminate duplicates Z: 6 5.360 1.715 0.576 0.433 0.800 0.600 O 1.189 Z: 23 10.230 1.720 0.381 0.460 0.864 0.455 CB 1.107 8 residues pruned to eliminate duplicates Z: 13 13.436 1.865 0.741 0.591 0.917 0.583 CB 1.195 Z: 26 16.172 1.931 0.494 0.426 0.960 0.640 CB 1.261 26 residues pruned to eliminate duplicates Z: 12 7.572 1.723 0.673 0.392 0.818 0.636 CB 1.085 Z: 13 9.209 1.671 0.297 0.649 0.917 0.750 CB 1.165 13 residues pruned to eliminate duplicates Z: 6 5.805 1.676 0.468 0.598 0.800 0.400 N 1.201 Z: 8 9.710 1.926 0.835 0.549 0.857 0.714 CB 1.155 Z: 24 11.839 1.773 0.608 0.489 0.783 0.435 CB 1.119 15 residues pruned to eliminate duplicates Z: 12 5.700 1.648 1.027 0.207 0.545 0.545 CB 1.334 6 residues pruned to eliminate duplicates Z: 24 15.003 1.827 0.734 0.530 0.913 0.652 CB 1.049 8 residues pruned to eliminate duplicates Z: 18 20.372 1.945 1.061 0.541 0.941 0.647 CB 1.258 39 residues pruned to eliminate duplicates Z: 14 11.888 1.751 0.709 0.513 0.769 0.615 CB 1.415 14 residues pruned to eliminate duplicates Z: 9 18.701 1.733 1.058 0.816 1.000 0.875 N 1.409 9 residues pruned to eliminate duplicates Z: 23 16.073 1.846 0.783 0.514 0.955 0.591 CB 1.076 12 residues pruned to eliminate duplicates Z: 16 9.328 1.832 1.075 0.420 0.800 0.533 CB 0.860 16 residues pruned to eliminate duplicates Z: 6 5.102 1.698 0.111 0.369 1.000 0.600 N 1.393 Z: 10 9.651 1.678 0.863 0.523 0.889 0.556 CB 1.132 8 residues pruned to eliminate duplicates Z: 9 5.199 1.734 0.187 0.562 0.875 0.625 CB 0.961 Z: 8 3.624 1.888 0.323 0.367 0.571 0.286 CB 1.107 8 residues pruned to eliminate duplicates Z: 25 14.803 1.868 0.942 0.493 0.750 0.500 CB 1.119 31 residues pruned to eliminate duplicates Z: 8 8.699 1.528 0.625 0.693 1.000 0.714 CA 1.110 8 residues pruned to eliminate duplicates Z: 8 12.108 1.721 0.402 0.813 1.000 0.429 N 1.444 8 residues pruned to eliminate duplicates Z: 10 9.234 1.744 0.758 0.410 0.889 0.444 CB 1.241 Z: 23 12.726 1.733 0.861 0.465 0.909 0.545 CB 0.960 10 residues pruned to eliminate duplicates Z: 27 15.199 1.867 0.445 0.452 0.923 0.615 CB 1.257 27 residues pruned to eliminate duplicates Z: 6 4.536 1.661 0.340 0.646 0.800 0.800 CB 0.995 6 residues pruned to eliminate duplicates Z: 6 7.154 1.863 0.540 0.709 1.000 1.000 CB 0.923 6 residues pruned to eliminate duplicates Z: 6 5.039 1.861 0.831 0.319 0.600 0.400 N 1.346 Z: 10 12.075 1.729 1.034 0.563 0.889 0.667 CB 1.211 10 residues pruned to eliminate duplicates Z: 6 4.934 1.543 0.868 0.673 0.800 0.800 CB 0.816 Z: 6 5.700 1.521 0.554 0.672 0.800 0.600 CA 1.150 6 residues pruned to eliminate duplicates Z: 9 7.035 1.614 0.455 0.465 0.875 0.625 CB 1.254 Z: 9 15.404 1.597 0.965 0.853 1.000 0.750 C 1.283 9 residues pruned to eliminate duplicates Z: 11 13.138 1.894 0.514 0.696 0.900 0.800 CB 1.346 12 residues pruned to eliminate duplicates Z: 6 2.894 1.369 0.278 0.448 0.800 0.600 N 0.976 Z: 7 10.860 1.652 1.241 0.531 1.000 0.833 CB 1.162 6 1.942 1.563 -0.024 0.402 0.600 0.400 O 1.052 ? Z: 8 7.780 1.678 0.607 0.578 0.714 0.571 O 1.416 5 residues pruned to eliminate duplicates Z: 27 15.038 1.744 0.654 0.353 0.885 0.654 CB 1.355 18 residues pruned to eliminate duplicates Z: 8 10.326 1.436 0.756 0.851 1.000 1.000 CA 1.146 8 residues pruned to eliminate duplicates Z: 8 14.736 1.689 0.917 0.862 1.000 0.714 N 1.263 8 residues pruned to eliminate duplicates Z: 7 14.199 1.865 0.856 0.657 1.000 0.500 CB 1.447 12 residues pruned to eliminate duplicates Z: 18 17.565 1.893 0.747 0.593 1.000 0.647 CB 1.178 18 residues pruned to eliminate duplicates Z: 10 6.387 1.590 0.879 0.449 0.667 0.444 N 1.127 4 residues pruned to eliminate duplicates Z: 10 2.592 1.335 0.634 0.185 0.667 0.222 CB 0.867 Z: 16 7.941 1.738 0.800 0.401 0.733 0.600 CB 0.992 16 residues pruned to eliminate duplicates Z: 10 8.613 1.787 0.500 0.495 0.778 0.556 CB 1.383 10 residues pruned to eliminate duplicates Z: 8 10.431 1.853 0.714 0.665 1.000 0.857 CB 1.066 11 residues pruned to eliminate duplicates 6 1.060 1.449 0.089 0.302 0.400 0.400 CB 0.936 ? Z: 26 9.404 1.768 0.719 0.346 0.800 0.480 CB 0.914 21 residues pruned to eliminate duplicates Z: 8 4.138 1.550 0.548 0.426 0.857 0.571 CB 0.821 Z: 7 5.598 1.560 0.623 0.333 0.833 0.500 CB 1.301 7 residues pruned to eliminate duplicates Z: 23 17.683 1.927 0.839 0.586 0.864 0.727 CB 1.134 32 residues pruned to eliminate duplicates Z: 25 14.180 1.861 0.873 0.475 0.917 0.625 CB 0.930 22 residues pruned to eliminate duplicates Z: 17 9.804 1.746 0.709 0.481 0.812 0.500 CB 1.031 17 residues pruned to eliminate duplicates Z: 6 3.011 1.516 0.297 0.202 0.800 0.400 CB 1.220 Z: 9 12.151 1.963 0.671 0.637 1.000 0.625 CB 1.151 9 residues pruned to eliminate duplicates Z: 12 7.315 1.639 0.549 0.595 0.818 0.727 CB 0.969 11 residues pruned to eliminate duplicates Z: 13 12.156 1.825 0.688 0.637 1.000 0.750 CB 1.001 13 residues pruned to eliminate duplicates Z: 6 7.612 1.535 0.654 0.634 1.000 0.600 O 1.183 5 residues pruned to eliminate duplicates Z: 9 8.582 1.581 0.773 0.484 1.000 0.625 N 1.100 Z: 31 20.048 1.823 0.884 0.451 0.933 0.633 CB 1.200 31 residues pruned to eliminate duplicates Z: 11 9.859 1.714 0.796 0.562 0.800 0.700 CB 1.192 13 residues pruned to eliminate duplicates Z: 12 9.473 1.735 0.279 0.571 0.909 0.455 CB 1.322 12 residues pruned to eliminate duplicates Z: 20 12.105 1.891 0.819 0.481 0.842 0.526 CB 0.977 20 residues pruned to eliminate duplicates Z: 6 3.340 1.323 0.595 0.428 0.800 0.600 N 0.953 Z: 18 12.485 1.784 0.660 0.484 0.941 0.529 CB 1.105 18 residues pruned to eliminate duplicates Z: 9 4.295 1.410 0.563 0.281 0.750 0.500 CB 1.176 8 residues pruned to eliminate duplicates Z: 14 6.134 1.758 0.457 0.528 0.923 0.615 CB 0.700 14 residues pruned to eliminate duplicates Z: 17 11.996 1.706 0.424 0.552 0.938 0.625 CB 1.251 19 residues pruned to eliminate duplicates Z: 23 11.381 1.703 0.662 0.343 0.864 0.409 CB 1.177 23 residues pruned to eliminate duplicates Z: 18 13.136 1.852 0.960 0.470 0.882 0.647 CB 1.025 16 residues pruned to eliminate duplicates Z: 25 10.771 1.680 0.655 0.348 0.792 0.500 CB 1.178 25 residues pruned to eliminate duplicates Z: 9 11.798 1.729 0.494 0.609 1.000 0.875 CB 1.456 9 residues pruned to eliminate duplicates Z: 12 9.524 1.634 0.444 0.643 0.818 0.545 CB 1.302 12 residues pruned to eliminate duplicates Z: 8 2.442 1.573 -0.111 0.575 0.714 0.571 CB 0.859 Z: 10 6.461 1.653 0.263 0.401 1.000 0.444 CB 1.145 10 residues pruned to eliminate duplicates Z: 18 12.449 1.875 0.604 0.551 0.941 0.412 CB 1.015 18 residues pruned to eliminate duplicates Z: 12 10.632 1.745 0.462 0.565 0.818 0.636 CB 1.442 12 residues pruned to eliminate duplicates Z: 7 3.585 1.625 0.519 0.278 0.667 0.667 CB 1.143 Z: 13 10.105 1.873 0.711 0.399 0.750 0.583 CB 1.351 14 residues pruned to eliminate duplicates Z: 7 2.047 1.461 0.270 0.386 0.500 0.333 CB 1.016 Z: 9 6.443 1.594 0.290 0.484 1.000 0.750 N 1.126 8 residues pruned to eliminate duplicates Z: 8 10.030 1.746 0.559 0.429 1.000 0.429 CB 1.499 8 residues pruned to eliminate duplicates Z: 8 6.009 1.683 0.612 0.524 1.000 0.429 CB 0.817 Z: 12 12.422 1.769 0.626 0.626 1.000 0.636 CB 1.156 12 residues pruned to eliminate duplicates Z: 11 8.260 1.581 0.463 0.379 1.000 0.500 CB 1.285 10 residues pruned to eliminate duplicates Z: 14 6.804 1.548 0.337 0.439 0.846 0.462 CB 1.148 14 residues pruned to eliminate duplicates Z: 30 15.641 1.802 0.976 0.449 0.862 0.586 CB 0.997 25 residues pruned to eliminate duplicates Z: 8 2.556 1.094 0.228 0.580 0.857 0.571 CB 0.776 8 residues pruned to eliminate duplicates Z: 10 5.657 1.491 0.196 0.425 0.889 0.778 O 1.286 7 residues pruned to eliminate duplicates Z: 9 4.941 1.556 0.340 0.595 1.000 0.625 CB 0.765 Z: 9 8.751 1.638 1.007 0.748 1.000 0.875 CB 0.754 Z: 17 4.543 1.606 0.623 0.255 0.625 0.375 CB 0.924 15 residues pruned to eliminate duplicates Z: 7 12.767 1.857 0.900 0.734 1.000 0.833 CB 1.197 7 residues pruned to eliminate duplicates Z: 7 9.389 1.849 0.699 0.732 0.833 0.833 CB 1.189 7 residues pruned to eliminate duplicates Z: 7 5.450 1.642 0.815 0.398 0.667 0.500 CB 1.246 7 residues pruned to eliminate duplicates Z: 19 9.214 1.730 0.503 0.422 0.778 0.556 CB 1.165 19 residues pruned to eliminate duplicates Z: 9 6.289 1.526 0.514 0.732 0.875 0.875 CB 0.892 Z: 8 6.167 1.596 0.524 0.444 0.857 0.429 N 1.185 Z: 6 4.882 1.530 0.501 0.284 1.000 0.800 N 1.212 Z: 7 5.738 1.602 0.418 0.600 0.833 0.833 CB 1.125 6 residues pruned to eliminate duplicates Z: 6 4.095 1.381 0.717 0.400 0.800 0.600 CB 1.073 Z: 8 4.091 1.687 0.137 0.380 0.714 0.429 CB 1.282 Z: 7 7.421 1.752 -0.020 0.706 1.000 0.833 CA 1.464 7 residues pruned to eliminate duplicates Z: 20 7.489 1.569 0.485 0.442 0.789 0.579 CB 0.990 20 residues pruned to eliminate duplicates Z: 6 9.319 1.627 1.113 0.653 1.000 1.000 CA 1.051 6 residues pruned to eliminate duplicates 214 residues left after pruning, divided into chains as follows: A: 7 B: 25 C: 11 D: 40 E: 10 F: 26 G: 39 H: 15 I: 16 J: 25 CC for partial structure against native data = 35.09 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.617, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.716, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.857, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.878, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.890, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.893, Connect. = 0.740 for dens.mod. cycle 6 = 0.300, Contrast = 0.896, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.896, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.897, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.895, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 904 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 222 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 14.531 1.842 0.560 0.673 1.000 0.727 CB 1.300 B: 19 12.388 1.819 0.575 0.559 0.889 0.611 CB 1.083 C: 8 6.899 1.614 0.517 0.706 0.857 0.714 CB 1.030 D: 7 11.672 1.921 0.256 0.824 1.000 1.000 CB 1.492 E: 8 13.968 1.892 0.900 0.728 1.000 0.857 CB 1.196 F: 38 11.187 1.729 0.582 0.237 0.838 0.405 CB 1.089 18 residues pruned to eliminate duplicates G: 12 10.073 1.854 0.524 0.550 0.909 0.545 CB 1.127 14 residues pruned to eliminate duplicates H: 8 12.865 1.759 0.505 0.836 1.000 0.857 CA 1.376 8 residues pruned to eliminate duplicates I: 6 2.810 1.377 0.653 0.445 0.600 0.600 N 0.974 J: 13 8.297 1.682 0.366 0.742 0.833 0.583 CB 1.007 K: 8 11.730 1.935 0.512 0.827 1.000 0.857 CB 1.142 7 residues pruned to eliminate duplicates L: 29 16.760 1.917 0.746 0.430 0.893 0.571 CB 1.139 M: 18 12.783 1.850 0.585 0.423 0.941 0.353 CB 1.218 18 residues pruned to eliminate duplicates N: 7 5.520 1.833 0.228 0.394 0.833 0.500 N 1.344 O: 15 9.672 1.730 0.731 0.436 0.929 0.571 CB 0.993 P: 17 9.970 1.916 0.504 0.335 0.938 0.500 CB 1.105 17 residues pruned to eliminate duplicates Q: 13 10.359 1.763 0.495 0.384 1.000 0.417 CB 1.283 11 residues pruned to eliminate duplicates R: 15 14.718 1.868 0.711 0.578 0.929 0.500 CB 1.229 9 residues pruned to eliminate duplicates S: 13 6.000 1.847 0.283 0.474 0.917 0.500 CB 0.819 13 residues pruned to eliminate duplicates T: 19 16.230 1.960 0.685 0.477 0.889 0.556 CB 1.333 5 residues pruned to eliminate duplicates U: 8 6.324 1.797 0.535 0.408 0.857 0.571 CB 1.114 V: 16 6.815 1.784 0.411 0.422 0.800 0.600 CB 0.947 15 residues pruned to eliminate duplicates W: 8 14.582 1.731 0.691 0.847 1.000 0.571 CA 1.398 8 residues pruned to eliminate duplicates X: 7 5.910 1.917 0.267 0.434 1.000 0.667 CB 1.064 Y: 17 14.494 1.877 0.588 0.572 1.000 0.438 CB 1.134 19 residues pruned to eliminate duplicates Z: 20 8.905 1.809 0.327 0.354 0.895 0.579 CB 1.113 20 residues pruned to eliminate duplicates Z: 25 14.739 1.874 0.663 0.434 0.833 0.500 CB 1.240 26 residues pruned to eliminate duplicates Z: 13 16.657 1.905 0.644 0.700 1.000 0.833 CB 1.281 12 residues pruned to eliminate duplicates Z: 10 4.591 1.718 0.224 0.448 0.778 0.444 CB 0.988 7 residues pruned to eliminate duplicates Z: 7 7.093 1.785 0.808 0.650 0.667 0.500 CB 1.170 Z: 12 15.532 1.946 0.629 0.607 1.000 0.818 CB 1.335 15 residues pruned to eliminate duplicates Z: 19 14.732 1.938 0.587 0.471 0.833 0.611 CB 1.395 19 residues pruned to eliminate duplicates Z: 6 5.876 1.724 0.394 0.491 0.800 0.600 N 1.380 7 residues pruned to eliminate duplicates Z: 9 3.763 1.931 0.009 0.479 0.750 0.625 CB 0.929 9 residues pruned to eliminate duplicates Z: 27 10.575 1.809 0.464 0.424 0.885 0.654 CB 0.958 27 residues pruned to eliminate duplicates Z: 12 9.180 1.912 0.617 0.473 1.000 0.455 CB 0.920 12 residues pruned to eliminate duplicates Z: 12 11.210 1.872 0.553 0.710 0.818 0.727 CB 1.175 12 residues pruned to eliminate duplicates Z: 17 6.255 1.737 0.284 0.377 0.688 0.312 CB 1.163 7 residues pruned to eliminate duplicates Z: 11 5.266 1.563 0.772 0.256 0.800 0.400 CB 0.994 Z: 9 7.057 1.801 0.511 0.513 0.875 0.625 CB 1.035 Z: 8 3.089 1.563 0.719 0.346 0.429 0.286 CA 1.198 Z: 6 3.756 1.393 0.455 0.603 0.800 0.400 N 0.939 Z: 18 12.127 1.941 0.568 0.385 0.882 0.353 CB 1.238 17 residues pruned to eliminate duplicates Z: 8 12.681 2.027 0.841 0.681 1.000 0.857 CB 1.087 7 residues pruned to eliminate duplicates Z: 12 6.938 1.689 0.407 0.482 0.909 0.727 CB 0.986 11 residues pruned to eliminate duplicates Z: 14 12.117 1.890 0.907 0.379 0.769 0.538 CB 1.379 14 residues pruned to eliminate duplicates Z: 12 3.153 1.710 0.363 0.260 0.545 0.364 CB 0.985 Z: 11 6.503 1.925 0.553 0.352 0.900 0.400 CB 0.897 11 residues pruned to eliminate duplicates Z: 6 7.558 1.726 0.246 0.713 1.000 0.800 CB 1.296 Z: 8 9.784 1.891 0.157 0.743 1.000 1.000 CB 1.360 8 residues pruned to eliminate duplicates Z: 6 4.068 1.625 0.128 0.504 0.800 0.600 N 1.236 5 residues pruned to eliminate duplicates Z: 7 5.583 1.844 0.614 0.540 0.833 0.500 CB 0.884 6 residues pruned to eliminate duplicates Z: 7 4.806 1.590 0.512 0.505 0.833 0.833 CB 0.975 Z: 13 8.798 1.862 0.386 0.435 0.917 0.500 CB 1.148 13 residues pruned to eliminate duplicates Z: 7 14.674 1.805 0.994 0.879 0.833 0.667 O 1.448 7 residues pruned to eliminate duplicates Z: 21 11.466 1.965 0.448 0.367 0.850 0.500 CB 1.223 21 residues pruned to eliminate duplicates Z: 8 15.976 1.831 0.605 0.840 1.000 0.857 O 1.534 8 residues pruned to eliminate duplicates Z: 17 17.629 1.950 0.697 0.566 1.000 0.688 CB 1.250 17 residues pruned to eliminate duplicates Z: 9 3.372 1.507 0.250 0.284 0.875 0.500 CB 0.922 9 residues pruned to eliminate duplicates Z: 8 5.802 1.781 0.169 0.591 1.000 0.714 CB 0.965 8 residues pruned to eliminate duplicates Z: 8 13.376 1.536 0.835 0.871 1.000 1.000 N 1.309 8 residues pruned to eliminate duplicates Z: 10 9.063 1.732 0.982 0.445 0.889 0.556 CB 1.048 Z: 15 10.954 2.000 0.348 0.341 1.000 0.571 CB 1.292 15 residues pruned to eliminate duplicates Z: 22 14.270 1.965 0.458 0.432 0.905 0.571 CB 1.289 22 residues pruned to eliminate duplicates Z: 13 9.339 1.896 0.654 0.402 0.917 0.750 CB 1.040 12 residues pruned to eliminate duplicates Z: 14 14.530 1.857 0.556 0.490 1.000 0.538 N 1.409 14 residues pruned to eliminate duplicates Z: 19 7.919 1.750 0.519 0.328 0.833 0.556 CB 1.018 12 residues pruned to eliminate duplicates Z: 10 6.950 1.774 0.847 0.468 0.889 0.667 CB 0.822 10 residues pruned to eliminate duplicates Z: 14 9.057 1.766 0.685 0.491 0.846 0.308 CB 1.007 14 residues pruned to eliminate duplicates Z: 7 4.367 1.675 0.373 0.314 0.833 0.500 N 1.142 Z: 6 4.616 1.436 1.194 0.411 0.800 0.400 N 0.899 Z: 8 12.424 1.690 0.911 0.774 0.857 0.571 N 1.331 8 residues pruned to eliminate duplicates Z: 9 12.258 1.710 0.725 0.544 1.000 0.625 CB 1.408 Z: 17 6.603 1.756 0.442 0.347 0.750 0.438 CB 1.026 12 residues pruned to eliminate duplicates Z: 21 17.576 1.949 1.069 0.466 0.900 0.700 CB 1.121 21 residues pruned to eliminate duplicates Z: 6 5.209 1.536 0.502 0.494 0.800 0.800 N 1.270 6 residues pruned to eliminate duplicates Z: 7 3.241 1.480 0.472 0.485 0.667 0.500 N 0.925 Z: 14 12.312 1.753 0.561 0.615 1.000 0.615 CB 1.119 13 residues pruned to eliminate duplicates 7 1.955 1.658 0.327 0.292 0.667 0.333 CB 0.687 ? Z: 13 7.000 1.706 0.114 0.474 0.833 0.583 N 1.310 9 residues pruned to eliminate duplicates Z: 9 7.158 1.805 0.674 0.399 0.875 0.500 CB 1.065 9 residues pruned to eliminate duplicates Z: 8 7.061 1.773 0.444 0.646 0.714 0.714 CB 1.274 8 residues pruned to eliminate duplicates Z: 12 6.786 1.966 0.460 0.483 0.727 0.636 CB 0.996 12 residues pruned to eliminate duplicates Z: 7 10.618 1.944 0.685 0.797 1.000 0.833 CB 1.020 7 residues pruned to eliminate duplicates 6 1.822 1.778 0.335 0.288 0.800 0.400 CB 0.545 ? 6 0.772 1.822 0.340 0.683 0.800 0.600 CB 0.149 ? Z: 26 9.448 1.797 0.427 0.370 0.840 0.520 CB 1.008 44 residues pruned to eliminate duplicates Z: 10 9.214 1.678 0.508 0.496 1.000 0.667 CB 1.218 10 residues pruned to eliminate duplicates Z: 11 8.596 1.908 0.586 0.588 0.900 0.800 CB 0.917 11 residues pruned to eliminate duplicates Z: 38 13.309 1.810 0.444 0.414 0.865 0.541 CB 1.059 38 residues pruned to eliminate duplicates Z: 11 6.753 1.648 0.276 0.403 0.900 0.300 CB 1.249 11 residues pruned to eliminate duplicates Z: 6 7.206 1.713 1.133 0.752 0.800 0.600 CB 0.881 Z: 13 8.341 1.608 0.479 0.571 0.833 0.583 CB 1.134 13 residues pruned to eliminate duplicates Z: 8 6.268 1.599 0.941 0.404 0.714 0.714 CB 1.182 Z: 16 9.053 1.787 0.532 0.417 0.933 0.467 CB 0.998 16 residues pruned to eliminate duplicates Z: 9 2.628 1.417 0.422 0.273 0.750 0.500 CB 0.795 Z: 7 3.421 1.271 0.584 0.439 1.000 0.500 CB 0.739 Z: 9 6.763 1.746 0.864 0.439 0.625 0.625 CB 1.252 9 residues pruned to eliminate duplicates Z: 8 16.108 2.011 1.138 0.687 1.000 1.000 CB 1.193 8 residues pruned to eliminate duplicates Z: 16 11.038 1.931 0.538 0.458 0.867 0.667 CB 1.155 16 residues pruned to eliminate duplicates Z: 8 4.394 1.710 0.371 0.477 0.857 0.714 CB 0.846 Z: 9 10.399 1.830 0.375 0.657 0.875 0.625 CB 1.444 10 residues pruned to eliminate duplicates Z: 8 5.565 1.731 0.097 0.618 1.000 0.714 CB 0.990 Z: 10 3.854 1.668 0.574 0.323 0.556 0.556 CB 1.070 10 residues pruned to eliminate duplicates Z: 16 8.084 1.780 0.487 0.364 0.733 0.533 CB 1.245 16 residues pruned to eliminate duplicates Z: 6 8.327 1.736 0.884 0.660 1.000 0.600 CB 0.982 Z: 9 5.984 1.724 0.427 0.620 0.875 0.625 CB 0.878 3 residues pruned to eliminate duplicates Z: 12 4.656 1.533 0.202 0.519 0.818 0.545 CB 0.914 7 residues pruned to eliminate duplicates Z: 8 4.750 1.486 0.796 0.391 0.857 0.571 CB 0.881 5 residues pruned to eliminate duplicates Z: 14 3.997 1.619 0.310 0.249 0.692 0.385 CB 1.007 14 residues pruned to eliminate duplicates Z: 31 12.721 1.746 0.587 0.411 0.900 0.533 CB 1.023 35 residues pruned to eliminate duplicates Z: 12 11.008 1.876 0.631 0.712 0.909 0.727 CB 0.984 13 residues pruned to eliminate duplicates Z: 18 7.473 1.692 0.340 0.398 0.824 0.529 CB 1.081 18 residues pruned to eliminate duplicates Z: 7 21.034 1.906 1.064 0.824 1.000 0.833 CB 1.649 7 residues pruned to eliminate duplicates Z: 10 11.776 1.708 1.165 0.635 0.889 0.556 CB 1.051 8 residues pruned to eliminate duplicates Z: 27 11.690 1.865 0.319 0.390 0.923 0.692 CB 1.135 17 residues pruned to eliminate duplicates Z: 14 9.473 1.870 0.417 0.417 0.846 0.538 CB 1.277 14 residues pruned to eliminate duplicates Z: 8 6.754 1.813 0.905 0.655 1.000 0.857 CB 0.640 Z: 6 9.542 2.072 0.930 0.650 0.800 0.800 CB 1.160 Z: 6 5.090 1.517 0.854 0.635 0.800 0.800 CB 0.891 Z: 15 11.114 1.758 0.623 0.444 0.857 0.500 CB 1.287 15 residues pruned to eliminate duplicates Z: 7 6.926 1.694 0.851 0.467 0.833 0.667 N 1.119 7 residues pruned to eliminate duplicates Z: 12 16.732 1.960 0.700 0.669 1.000 0.545 CB 1.296 13 residues pruned to eliminate duplicates Z: 8 13.098 1.927 0.781 0.679 1.000 0.857 CB 1.223 8 residues pruned to eliminate duplicates Z: 18 6.720 1.682 0.205 0.562 0.824 0.588 CB 0.920 Z: 12 8.742 1.668 0.403 0.428 0.909 0.455 CB 1.334 12 residues pruned to eliminate duplicates Z: 6 3.078 1.472 0.586 0.591 0.600 0.400 CB 0.900 6 residues pruned to eliminate duplicates Z: 11 7.070 1.626 0.185 0.478 1.000 0.700 CB 1.187 11 residues pruned to eliminate duplicates Z: 6 4.392 1.761 0.095 0.463 0.800 0.400 CB 1.322 6 residues pruned to eliminate duplicates Z: 24 13.953 1.845 0.626 0.559 0.913 0.652 CB 1.003 30 residues pruned to eliminate duplicates Z: 8 6.153 1.673 1.103 0.551 0.714 0.571 CB 0.881 8 residues pruned to eliminate duplicates Z: 8 5.960 1.749 0.542 0.212 0.857 0.143 O 1.368 8 residues pruned to eliminate duplicates Z: 7 4.733 1.516 0.389 0.459 1.000 0.500 CB 0.957 Z: 7 4.215 1.666 0.481 0.144 0.833 0.667 CB 1.300 7 residues pruned to eliminate duplicates Z: 17 6.901 1.619 0.341 0.388 0.875 0.375 CB 1.023 17 residues pruned to eliminate duplicates Z: 18 8.382 1.716 0.410 0.324 0.882 0.529 CB 1.156 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 10.745 1.733 0.846 0.495 1.000 0.667 N 1.378 6 residues pruned to eliminate duplicates 6 1.791 1.380 0.751 0.244 0.800 0.600 CA 0.557 ? Z: 6 6.865 1.599 0.872 0.323 1.000 0.400 CB 1.246 17 residues pruned to eliminate duplicates Z: 7 8.287 1.436 1.330 0.416 1.000 0.667 O 1.103 7 residues pruned to eliminate duplicates Z: 25 14.681 1.855 0.845 0.455 0.833 0.625 CB 1.101 31 residues pruned to eliminate duplicates Z: 23 16.532 1.899 0.809 0.492 0.864 0.591 CB 1.198 23 residues pruned to eliminate duplicates Z: 19 13.633 1.930 0.739 0.481 0.889 0.556 CB 1.097 19 residues pruned to eliminate duplicates Z: 20 10.697 1.894 0.467 0.400 0.895 0.474 CB 1.097 20 residues pruned to eliminate duplicates Z: 20 14.046 1.996 0.616 0.475 0.842 0.579 CB 1.217 20 residues pruned to eliminate duplicates Z: 18 9.951 1.965 0.604 0.429 0.765 0.471 CB 1.078 18 residues pruned to eliminate duplicates Z: 21 14.595 1.927 0.574 0.439 0.900 0.500 CB 1.273 21 residues pruned to eliminate duplicates Z: 20 15.247 1.995 0.453 0.522 0.947 0.684 CB 1.245 20 residues pruned to eliminate duplicates Z: 6 5.482 1.244 0.605 0.708 1.000 0.800 CA 1.016 6 residues pruned to eliminate duplicates Z: 22 14.508 1.961 0.570 0.490 0.810 0.667 CB 1.283 22 residues pruned to eliminate duplicates Z: 18 11.673 1.939 0.420 0.401 0.941 0.588 CB 1.214 18 residues pruned to eliminate duplicates Z: 18 8.507 1.903 0.370 0.428 0.824 0.471 CB 1.036 18 residues pruned to eliminate duplicates Z: 24 11.794 1.871 0.630 0.332 0.826 0.522 CB 1.174 24 residues pruned to eliminate duplicates Z: 20 17.834 2.004 0.737 0.557 0.895 0.737 CB 1.244 20 residues pruned to eliminate duplicates Z: 23 16.807 1.857 0.638 0.536 0.909 0.682 CB 1.251 23 residues pruned to eliminate duplicates Z: 23 11.339 1.871 0.561 0.479 0.818 0.591 CB 1.033 23 residues pruned to eliminate duplicates Z: 23 15.679 1.930 0.704 0.469 0.909 0.636 CB 1.154 23 residues pruned to eliminate duplicates Z: 7 3.277 1.512 0.685 0.395 0.833 0.500 N 0.704 7 residues pruned to eliminate duplicates Z: 11 12.167 1.919 0.802 0.694 0.900 0.600 CB 1.036 11 residues pruned to eliminate duplicates Z: 14 7.569 1.822 0.368 0.553 0.923 0.538 CB 0.866 14 residues pruned to eliminate duplicates Z: 14 11.514 1.808 0.562 0.577 0.923 0.615 CB 1.138 14 residues pruned to eliminate duplicates Z: 12 15.161 1.957 0.681 0.658 1.000 0.727 CB 1.200 11 residues pruned to eliminate duplicates Z: 6 3.750 1.672 0.402 0.378 0.800 0.600 CB 1.018 6 residues pruned to eliminate duplicates Z: 26 13.711 1.985 0.468 0.421 0.880 0.480 CB 1.161 26 residues pruned to eliminate duplicates Z: 28 11.221 1.848 0.423 0.372 0.815 0.519 CB 1.155 28 residues pruned to eliminate duplicates Z: 27 14.958 1.992 0.420 0.447 0.885 0.615 CB 1.237 27 residues pruned to eliminate duplicates Z: 7 6.106 1.650 0.229 0.392 1.000 0.333 CA 1.378 7 residues pruned to eliminate duplicates Z: 22 11.165 1.999 0.427 0.388 0.857 0.571 CB 1.122 22 residues pruned to eliminate duplicates Z: 16 12.895 2.005 0.320 0.404 1.000 0.600 CB 1.391 16 residues pruned to eliminate duplicates Z: 21 12.238 1.949 0.522 0.344 0.850 0.350 CB 1.285 21 residues pruned to eliminate duplicates Z: 19 11.518 2.006 0.364 0.397 0.833 0.556 CB 1.327 19 residues pruned to eliminate duplicates Z: 27 16.474 2.022 0.508 0.400 0.923 0.654 CB 1.275 27 residues pruned to eliminate duplicates Z: 17 12.960 1.938 0.483 0.405 0.938 0.688 CB 1.329 17 residues pruned to eliminate duplicates Z: 27 11.917 1.886 0.218 0.412 0.923 0.577 CB 1.208 27 residues pruned to eliminate duplicates Z: 31 12.638 1.812 0.429 0.430 0.867 0.533 CB 1.106 30 residues pruned to eliminate duplicates Z: 6 4.522 1.500 0.474 0.408 1.000 1.000 CB 1.007 6 residues pruned to eliminate duplicates Z: 36 15.951 1.861 0.614 0.327 0.914 0.514 CB 1.187 36 residues pruned to eliminate duplicates Z: 18 10.756 1.717 0.427 0.431 0.882 0.588 CB 1.296 18 residues pruned to eliminate duplicates Z: 6 4.505 1.403 0.706 0.495 1.000 0.600 N 0.846 Z: 8 4.473 1.023 0.965 0.409 1.000 0.571 N 0.925 Z: 6 3.869 1.587 0.512 0.275 1.000 0.200 CA 0.930 6 residues pruned to eliminate duplicates Z: 13 7.654 1.807 0.862 0.272 0.667 0.333 CB 1.276 13 residues pruned to eliminate duplicates Z: 18 12.693 1.858 0.746 0.453 0.941 0.706 CB 1.058 26 residues pruned to eliminate duplicates 7 1.549 1.358 0.629 0.426 0.667 0.667 N 0.463 ? Z: 6 4.157 1.365 0.584 0.585 1.000 0.000 N 0.792 Z: 25 16.989 1.755 0.889 0.465 0.958 0.625 CB 1.131 26 residues pruned to eliminate duplicates Z: 8 3.571 1.324 0.535 0.357 0.857 0.571 CB 0.905 8 residues pruned to eliminate duplicates Z: 10 8.981 1.865 0.283 0.572 0.889 0.556 CB 1.312 10 residues pruned to eliminate duplicates Z: 13 8.236 1.822 0.538 0.436 0.833 0.333 CB 1.088 13 residues pruned to eliminate duplicates Z: 12 11.048 1.878 0.504 0.475 0.909 0.364 CB 1.331 12 residues pruned to eliminate duplicates Z: 29 14.503 1.946 0.462 0.476 0.893 0.500 CB 1.105 29 residues pruned to eliminate duplicates Z: 14 9.997 1.792 0.438 0.454 0.923 0.385 CB 1.222 14 residues pruned to eliminate duplicates Z: 30 18.283 1.962 0.641 0.474 0.897 0.552 CB 1.207 30 residues pruned to eliminate duplicates Z: 27 15.104 1.996 0.463 0.445 0.962 0.577 CB 1.116 27 residues pruned to eliminate duplicates Z: 21 12.801 1.884 0.724 0.443 0.900 0.500 CB 1.038 21 residues pruned to eliminate duplicates Z: 27 11.492 1.752 0.677 0.375 0.885 0.500 CB 0.991 39 residues pruned to eliminate duplicates Z: 6 4.375 1.368 0.732 0.431 1.000 1.000 CA 0.887 6 residues pruned to eliminate duplicates Z: 30 19.528 1.921 0.772 0.475 0.931 0.586 CB 1.174 35 residues pruned to eliminate duplicates Z: 6 4.094 1.398 0.864 0.350 0.800 0.600 N 1.034 6 residues pruned to eliminate duplicates Z: 20 18.633 1.921 0.796 0.471 1.000 0.632 CB 1.276 20 residues pruned to eliminate duplicates Z: 7 3.195 1.271 0.659 0.379 1.000 0.833 CB 0.704 7 residues pruned to eliminate duplicates Z: 29 16.803 1.941 0.633 0.488 0.893 0.571 CB 1.136 29 residues pruned to eliminate duplicates Z: 29 18.727 1.935 0.741 0.460 0.964 0.464 CB 1.134 29 residues pruned to eliminate duplicates Z: 7 9.483 1.677 0.719 0.519 1.000 0.667 N 1.317 Z: 6 7.426 1.897 0.356 0.407 1.000 0.800 CB 1.424 13 residues pruned to eliminate duplicates Z: 11 4.849 1.654 0.528 0.360 0.700 0.400 CB 1.008 16 residues pruned to eliminate duplicates Z: 6 6.817 1.301 1.027 0.618 1.000 0.600 O 1.034 5 residues pruned to eliminate duplicates 8 1.654 1.785 0.309 0.143 0.429 0.286 CB 0.971 ? Z: 6 3.516 1.334 1.146 0.286 0.800 0.600 CA 0.873 6 residues pruned to eliminate duplicates Z: 6 6.557 1.808 0.649 0.615 0.800 0.800 N 1.103 5 residues pruned to eliminate duplicates Z: 7 2.277 1.116 0.794 0.414 0.833 0.333 CB 0.609 Z: 7 5.243 1.590 0.849 0.549 0.667 0.500 N 1.042 7 residues pruned to eliminate duplicates Z: 15 18.942 2.024 0.823 0.488 1.000 0.500 CB 1.389 15 residues pruned to eliminate duplicates Z: 16 14.486 1.975 0.861 0.422 0.867 0.533 CB 1.273 17 residues pruned to eliminate duplicates Z: 6 3.034 1.540 0.217 0.295 0.800 0.600 CA 1.138 6 residues pruned to eliminate duplicates Z: 17 17.302 1.978 0.788 0.444 1.000 0.438 CB 1.296 17 residues pruned to eliminate duplicates Z: 11 15.242 1.743 0.902 0.668 0.900 0.700 CB 1.383 11 residues pruned to eliminate duplicates Z: 15 13.040 1.920 0.671 0.455 0.929 0.643 CB 1.226 15 residues pruned to eliminate duplicates Z: 21 8.337 1.806 0.599 0.401 0.800 0.550 CB 0.896 21 residues pruned to eliminate duplicates Z: 13 10.192 1.980 0.570 0.474 0.833 0.667 CB 1.165 14 residues pruned to eliminate duplicates Z: 7 9.010 1.836 0.557 0.777 0.833 0.833 N 1.209 7 residues pruned to eliminate duplicates Z: 25 12.299 1.890 0.497 0.459 0.833 0.625 CB 1.111 25 residues pruned to eliminate duplicates Z: 17 13.518 2.017 0.712 0.454 0.938 0.688 CB 1.094 17 residues pruned to eliminate duplicates Z: 24 13.615 1.898 0.781 0.424 0.870 0.609 CB 1.045 24 residues pruned to eliminate duplicates Z: 24 17.379 1.936 0.814 0.477 0.957 0.652 CB 1.105 24 residues pruned to eliminate duplicates Z: 6 5.439 1.769 0.497 0.361 1.000 0.600 CB 1.066 6 residues pruned to eliminate duplicates Z: 13 9.311 1.748 0.535 0.467 0.917 0.583 CB 1.130 13 residues pruned to eliminate duplicates Z: 12 12.709 1.893 0.517 0.543 0.909 0.636 CB 1.407 12 residues pruned to eliminate duplicates Z: 22 16.304 1.885 0.789 0.503 0.857 0.667 CB 1.227 23 residues pruned to eliminate duplicates 200 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 26 D: 38 E: 33 F: 36 G: 26 H: 23 CC for partial structure against native data = 35.20 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.629, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.720, Connect. = 0.705 for dens.mod. cycle 2 = 0.300, Contrast = 0.858, Connect. = 0.734 for dens.mod. cycle 3 = 0.300, Contrast = 0.872, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.882, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.885, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.886, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.887, Connect. = 0.740 for dens.mod. cycle 8 = 0.300, Contrast = 0.886, Connect. = 0.741 for dens.mod. cycle 9 = 0.300, Contrast = 0.886, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 902 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 212 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 11.199 1.691 0.628 0.707 0.875 0.625 O 1.361 B: 6 7.374 1.983 0.469 0.485 0.800 0.600 CB 1.436 C: 19 11.030 1.794 0.542 0.449 0.889 0.722 CB 1.114 D: 6 4.897 1.827 0.445 0.408 0.600 0.400 CB 1.523 E: 7 2.253 1.874 0.758 0.247 0.667 0.500 CB 0.561 F: 6 10.018 1.980 0.601 0.630 0.800 0.800 CB 1.564 5 residues pruned to eliminate duplicates G: 9 9.982 1.792 0.432 0.520 1.000 0.375 CB 1.348 6 residues pruned to eliminate duplicates H: 8 3.221 1.434 0.526 0.310 0.714 0.286 CB 0.962 I: 10 12.658 1.747 0.750 0.674 0.778 0.778 O 1.512 9 residues pruned to eliminate duplicates J: 26 14.194 1.916 0.627 0.507 0.880 0.640 CB 1.028 K: 6 8.292 1.890 0.382 0.540 1.000 0.600 CB 1.365 6 residues pruned to eliminate duplicates L: 9 11.809 1.934 0.906 0.616 1.000 0.750 CB 1.015 M: 25 13.251 1.848 0.363 0.469 0.917 0.542 CB 1.209 8 residues pruned to eliminate duplicates N: 15 9.112 1.780 0.356 0.439 0.929 0.643 CB 1.157 13 residues pruned to eliminate duplicates O: 9 5.661 1.922 0.137 0.381 0.875 0.375 CB 1.189 9 residues pruned to eliminate duplicates P: 15 9.468 1.845 0.469 0.345 0.857 0.500 CB 1.289 16 residues pruned to eliminate duplicates Q: 15 10.950 1.950 0.563 0.505 0.929 0.643 CB 1.028 9 residues pruned to eliminate duplicates R: 7 11.595 1.908 0.712 0.603 0.833 0.500 N 1.576 6 residues pruned to eliminate duplicates S: 7 9.634 1.807 1.036 0.677 0.833 0.833 CB 1.090 T: 9 8.073 1.849 0.582 0.489 0.875 0.750 CB 1.128 U: 14 11.430 1.764 0.605 0.527 1.000 0.769 CB 1.090 14 residues pruned to eliminate duplicates V: 8 9.006 1.573 0.821 0.629 0.857 0.714 CB 1.228 W: 14 8.800 1.752 0.482 0.439 0.769 0.462 CB 1.302 X: 22 17.313 1.987 0.809 0.512 0.952 0.714 CB 1.091 16 residues pruned to eliminate duplicates Y: 10 9.481 1.813 0.614 0.404 0.889 0.556 CB 1.344 7 residues pruned to eliminate duplicates Z: 9 8.895 1.824 0.604 0.490 1.000 0.625 CB 1.086 Z: 22 18.260 1.975 0.679 0.567 0.857 0.619 CB 1.314 10 residues pruned to eliminate duplicates Z: 9 9.909 1.882 0.510 0.512 0.875 0.625 CB 1.391 Z: 10 12.633 1.671 0.615 0.725 1.000 0.778 CA 1.274 10 residues pruned to eliminate duplicates Z: 8 7.579 1.841 1.074 0.569 0.857 0.571 CB 0.819 8 residues pruned to eliminate duplicates Z: 10 4.898 1.800 0.113 0.474 0.778 0.444 CB 1.075 10 residues pruned to eliminate duplicates Z: 12 7.093 1.777 0.393 0.369 0.909 0.364 CB 1.094 Z: 9 3.220 1.473 0.367 0.291 1.000 0.500 CB 0.714 Z: 16 9.697 1.773 0.613 0.342 0.800 0.467 CB 1.300 16 residues pruned to eliminate duplicates Z: 6 7.987 2.049 0.131 0.630 1.000 1.000 CB 1.365 6 residues pruned to eliminate duplicates Z: 10 4.426 1.684 0.572 0.408 0.778 0.333 CB 0.788 10 residues pruned to eliminate duplicates Z: 16 12.253 1.854 0.553 0.442 0.933 0.533 N 1.250 Z: 14 10.357 1.864 0.356 0.364 0.923 0.462 CB 1.424 14 residues pruned to eliminate duplicates Z: 6 5.723 1.664 0.543 0.501 0.800 0.600 CB 1.244 Z: 9 6.435 1.642 0.176 0.610 0.875 0.750 CB 1.212 Z: 8 8.441 1.666 0.491 0.585 0.857 0.714 CB 1.381 9 residues pruned to eliminate duplicates Z: 21 12.581 2.003 0.478 0.491 0.800 0.650 CB 1.198 23 residues pruned to eliminate duplicates Z: 24 14.621 1.902 0.477 0.465 0.870 0.522 CB 1.293 24 residues pruned to eliminate duplicates Z: 26 14.901 1.961 0.623 0.500 0.960 0.600 CB 0.975 22 residues pruned to eliminate duplicates Z: 12 7.129 1.576 0.251 0.496 0.909 0.545 CB 1.204 7 residues pruned to eliminate duplicates Z: 9 6.676 1.558 0.523 0.715 0.875 0.750 CB 0.936 9 residues pruned to eliminate duplicates Z: 7 4.590 1.619 0.769 0.375 0.667 0.500 CB 1.122 Z: 23 16.800 1.967 0.674 0.468 0.909 0.636 CB 1.236 23 residues pruned to eliminate duplicates Z: 15 5.435 1.574 0.452 0.246 0.643 0.214 CB 1.325 Z: 9 5.006 1.776 0.154 0.430 0.750 0.625 O 1.238 Z: 27 18.864 2.001 0.623 0.439 0.962 0.577 CB 1.262 24 residues pruned to eliminate duplicates Z: 8 12.356 1.648 0.813 0.792 1.000 0.429 O 1.209 8 residues pruned to eliminate duplicates Z: 17 9.089 1.729 0.364 0.382 0.938 0.500 CB 1.165 18 residues pruned to eliminate duplicates Z: 15 7.296 1.786 0.575 0.401 0.857 0.429 CB 0.897 15 residues pruned to eliminate duplicates Z: 25 13.602 1.846 0.540 0.338 0.875 0.583 CB 1.332 42 residues pruned to eliminate duplicates Z: 6 3.604 1.520 0.307 0.387 0.800 0.400 CA 1.143 6 residues pruned to eliminate duplicates Z: 7 3.344 1.623 0.214 0.370 0.833 0.833 CB 0.956 7 residues pruned to eliminate duplicates Z: 22 19.840 1.999 0.686 0.565 0.952 0.810 CB 1.267 22 residues pruned to eliminate duplicates Z: 9 3.298 1.576 0.352 0.267 0.625 0.375 CB 1.143 Z: 7 7.815 1.857 0.620 0.631 0.667 0.667 CB 1.407 Z: 7 5.061 1.891 0.433 0.551 0.833 0.500 CB 0.870 7 residues pruned to eliminate duplicates Z: 21 6.286 1.622 0.470 0.272 0.750 0.600 CB 1.018 30 residues pruned to eliminate duplicates Z: 6 5.810 1.834 0.438 0.619 0.800 0.800 CB 1.101 6 residues pruned to eliminate duplicates Z: 13 7.915 1.727 0.350 0.539 0.917 0.583 CB 1.029 10 residues pruned to eliminate duplicates Z: 12 8.859 1.712 0.411 0.637 0.909 0.727 CB 1.070 13 residues pruned to eliminate duplicates Z: 9 2.590 1.489 0.441 0.226 0.625 0.375 CB 0.940 Z: 20 13.647 1.925 0.608 0.477 0.895 0.632 CB 1.157 20 residues pruned to eliminate duplicates Z: 28 17.286 1.962 0.626 0.417 0.889 0.556 CB 1.280 28 residues pruned to eliminate duplicates Z: 6 3.773 1.730 -0.017 0.456 1.000 0.600 CB 1.038 Z: 17 9.802 1.861 0.411 0.396 0.938 0.500 CB 1.111 17 residues pruned to eliminate duplicates Z: 26 15.556 1.872 0.571 0.447 0.960 0.560 CB 1.164 26 residues pruned to eliminate duplicates Z: 12 8.137 1.618 0.515 0.571 0.818 0.455 CB 1.142 13 residues pruned to eliminate duplicates Z: 9 9.708 1.782 0.463 0.492 1.000 0.500 CB 1.327 9 residues pruned to eliminate duplicates Z: 26 16.155 1.955 0.716 0.463 0.960 0.680 CB 1.042 26 residues pruned to eliminate duplicates Z: 10 10.662 1.771 0.726 0.733 1.000 0.778 CB 0.943 9 residues pruned to eliminate duplicates Z: 13 6.866 1.691 0.651 0.521 0.750 0.667 CB 0.928 6 residues pruned to eliminate duplicates Z: 6 2.636 1.539 0.855 0.297 0.600 0.400 N 0.864 Z: 7 5.927 1.629 0.667 0.549 0.833 0.667 CB 1.020 Z: 7 4.997 1.642 0.620 0.693 0.833 0.500 CB 0.772 7 residues pruned to eliminate duplicates Z: 21 12.880 1.708 0.542 0.500 0.900 0.700 CB 1.215 15 residues pruned to eliminate duplicates Z: 7 3.871 1.520 0.498 0.329 0.833 0.667 CB 1.004 Z: 7 3.363 1.439 0.590 0.678 1.000 1.000 CB 0.509 Z: 9 3.500 1.638 0.331 0.374 0.750 0.500 CB 0.866 9 residues pruned to eliminate duplicates Z: 6 3.731 1.675 0.929 0.298 0.600 0.600 N 1.079 Z: 7 3.018 1.402 0.354 0.247 0.833 0.500 CB 1.043 Z: 6 2.592 1.600 -0.151 0.739 1.000 0.600 CB 0.688 Z: 10 12.019 1.879 0.500 0.684 1.000 0.778 CB 1.201 10 residues pruned to eliminate duplicates Z: 21 12.395 1.841 0.603 0.472 0.850 0.500 CB 1.136 21 residues pruned to eliminate duplicates Z: 7 2.682 1.463 0.360 0.346 0.667 0.500 N 0.975 Z: 6 3.847 1.269 0.580 0.476 1.000 0.800 CB 0.879 6 1.860 1.499 0.042 0.550 1.000 0.600 CB 0.507 ? Z: 15 9.480 1.853 0.774 0.396 0.929 0.429 CB 0.926 15 residues pruned to eliminate duplicates Z: 11 6.864 1.739 0.395 0.579 0.900 0.700 CB 0.922 11 residues pruned to eliminate duplicates Z: 6 2.884 1.302 0.484 0.296 0.800 0.600 O 1.048 Z: 8 4.559 1.602 0.339 0.465 0.857 0.429 CB 0.971 5 residues pruned to eliminate duplicates Z: 12 6.842 1.708 0.818 0.506 0.727 0.545 CB 0.909 Z: 8 11.773 1.586 0.609 0.867 1.000 0.714 N 1.276 8 residues pruned to eliminate duplicates Z: 11 7.272 1.712 0.595 0.322 0.900 0.500 CB 1.139 17 residues pruned to eliminate duplicates Z: 6 2.213 1.240 0.494 0.483 0.600 0.600 CB 0.906 Z: 14 7.232 1.695 0.420 0.518 0.692 0.615 CB 1.183 9 residues pruned to eliminate duplicates Z: 25 12.322 1.854 0.463 0.435 0.917 0.708 CB 1.082 Z: 6 2.157 1.653 0.153 0.197 0.600 0.400 N 1.211 Z: 9 3.659 1.418 0.508 0.305 0.750 0.500 CB 1.002 Z: 13 7.511 1.689 0.600 0.381 0.833 0.583 CB 1.093 Z: 9 6.033 1.826 0.548 0.581 0.875 0.750 CB 0.798 9 residues pruned to eliminate duplicates Z: 7 4.552 1.476 0.333 0.526 0.833 0.667 CB 1.105 Z: 9 9.214 1.721 0.509 0.493 1.000 0.750 CA 1.263 9 residues pruned to eliminate duplicates Z: 15 7.723 1.695 0.192 0.516 0.929 0.429 CB 1.083 15 residues pruned to eliminate duplicates Z: 11 6.632 1.803 -0.046 0.584 0.900 0.800 CB 1.249 14 residues pruned to eliminate duplicates Z: 8 3.670 1.614 0.592 0.460 0.714 0.714 CB 0.788 Z: 13 8.574 1.663 0.771 0.512 0.750 0.500 CB 1.107 13 residues pruned to eliminate duplicates Z: 9 8.012 1.615 0.467 0.574 0.875 0.625 CB 1.273 9 residues pruned to eliminate duplicates Z: 12 12.422 1.994 0.335 0.446 1.000 0.727 CB 1.488 12 residues pruned to eliminate duplicates Z: 19 8.774 1.867 0.345 0.385 0.944 0.556 CB 0.985 18 residues pruned to eliminate duplicates Z: 9 5.568 1.715 0.382 0.499 0.875 0.500 CB 0.950 10 residues pruned to eliminate duplicates 6 0.916 1.420 0.351 0.100 0.400 0.200 C 0.890 ? Z: 6 3.180 1.520 0.317 0.456 0.600 0.400 CA 1.239 8 1.763 1.231 0.198 0.247 0.714 0.286 CB 0.847 ? Z: 6 4.589 1.560 0.477 0.692 1.000 0.800 O 0.747 9 residues pruned to eliminate duplicates Z: 8 3.195 1.445 0.695 0.309 0.571 0.429 CB 1.066 Z: 8 3.263 1.542 0.496 0.362 0.714 0.571 N 0.869 8 residues pruned to eliminate duplicates Z: 8 6.988 1.690 0.530 0.665 0.857 0.714 CB 1.023 13 residues pruned to eliminate duplicates Z: 6 3.610 1.492 0.333 0.469 0.800 0.600 CB 1.048 Using tripeptides from previous cycle as seeds Z: 6 5.415 1.510 0.496 0.484 1.000 1.000 N 1.089 6 residues pruned to eliminate duplicates Z: 15 10.390 1.812 0.291 0.482 0.857 0.643 CB 1.410 11 residues pruned to eliminate duplicates Z: 6 2.095 1.500 0.164 0.273 0.600 0.400 O 1.157 6 residues pruned to eliminate duplicates Z: 22 14.461 1.809 0.615 0.507 0.857 0.524 CB 1.251 37 residues pruned to eliminate duplicates Z: 28 14.927 1.735 0.593 0.466 0.852 0.593 CB 1.263 27 residues pruned to eliminate duplicates Z: 6 4.947 1.679 0.990 0.385 0.800 0.200 CB 0.935 5 residues pruned to eliminate duplicates Z: 6 4.760 1.674 0.666 0.360 0.800 0.600 N 1.111 6 residues pruned to eliminate duplicates Z: 6 15.747 1.998 1.077 0.635 1.000 0.600 N 1.495 7 residues pruned to eliminate duplicates Z: 6 3.425 1.405 0.030 0.436 1.000 0.600 N 1.131 6 residues pruned to eliminate duplicates Z: 12 8.131 1.866 0.531 0.418 0.818 0.364 CB 1.142 12 residues pruned to eliminate duplicates Z: 7 6.924 1.944 0.258 0.531 0.833 0.667 CA 1.344 7 residues pruned to eliminate duplicates Z: 8 10.876 1.881 0.391 0.567 1.000 0.571 CB 1.473 8 residues pruned to eliminate duplicates Z: 11 9.919 1.862 0.676 0.332 0.900 0.500 CB 1.343 11 residues pruned to eliminate duplicates Z: 8 5.891 1.741 0.856 0.270 0.714 0.571 CB 1.252 8 residues pruned to eliminate duplicates Z: 16 7.685 1.791 0.551 0.372 0.667 0.400 CB 1.229 16 residues pruned to eliminate duplicates Z: 23 15.805 2.047 0.546 0.480 0.773 0.636 CB 1.405 23 residues pruned to eliminate duplicates Z: 8 8.936 1.610 1.039 0.764 0.714 0.571 N 1.139 8 residues pruned to eliminate duplicates Z: 19 16.433 2.011 0.568 0.550 0.889 0.556 CB 1.316 19 residues pruned to eliminate duplicates Z: 7 12.763 1.758 1.084 0.776 1.000 0.500 CB 1.114 7 residues pruned to eliminate duplicates Z: 26 15.943 1.929 0.473 0.483 0.880 0.720 CB 1.297 26 residues pruned to eliminate duplicates Z: 12 13.955 1.633 0.742 0.650 1.000 0.545 CB 1.286 12 residues pruned to eliminate duplicates Z: 7 9.639 1.981 0.438 0.477 1.000 0.500 CA 1.414 7 residues pruned to eliminate duplicates Z: 17 18.729 2.056 0.644 0.597 0.938 0.688 CB 1.347 17 residues pruned to eliminate duplicates Z: 8 4.153 1.442 0.892 0.458 0.857 0.714 CB 0.701 8 residues pruned to eliminate duplicates Z: 23 18.290 1.987 0.596 0.536 0.909 0.727 CB 1.305 23 residues pruned to eliminate duplicates Z: 23 17.012 2.029 0.612 0.513 0.864 0.545 CB 1.268 23 residues pruned to eliminate duplicates Z: 17 18.806 2.062 0.527 0.630 1.000 0.750 CB 1.321 17 residues pruned to eliminate duplicates Z: 22 19.008 1.985 0.710 0.534 0.905 0.571 CB 1.306 22 residues pruned to eliminate duplicates Z: 25 15.416 1.917 0.566 0.496 0.792 0.542 CB 1.330 25 residues pruned to eliminate duplicates Z: 9 11.659 1.921 0.374 0.571 1.000 0.875 CB 1.459 9 residues pruned to eliminate duplicates Z: 14 8.078 1.831 0.511 0.437 0.846 0.615 CB 1.021 14 residues pruned to eliminate duplicates Z: 9 14.302 1.979 0.492 0.642 1.000 0.500 N 1.498 9 residues pruned to eliminate duplicates Z: 28 13.637 1.862 0.560 0.490 0.889 0.556 CB 1.027 28 residues pruned to eliminate duplicates Z: 16 10.459 1.859 0.815 0.362 0.800 0.467 CB 1.161 16 residues pruned to eliminate duplicates Z: 14 11.785 1.790 0.523 0.443 0.923 0.462 CB 1.378 14 residues pruned to eliminate duplicates Z: 14 11.330 1.866 0.676 0.424 0.923 0.538 CB 1.178 14 residues pruned to eliminate duplicates Z: 7 3.758 1.492 0.647 0.413 0.833 0.500 CB 0.821 7 residues pruned to eliminate duplicates Z: 14 10.397 1.888 0.409 0.440 0.923 0.385 CB 1.249 14 residues pruned to eliminate duplicates Z: 6 6.550 1.704 0.484 0.432 1.000 0.800 CB 1.243 6 residues pruned to eliminate duplicates Z: 14 9.436 1.876 0.449 0.428 0.923 0.538 CB 1.124 14 residues pruned to eliminate duplicates Z: 29 15.421 1.884 0.435 0.408 0.893 0.536 CB 1.329 29 residues pruned to eliminate duplicates Z: 25 9.800 1.826 0.391 0.336 0.792 0.417 CB 1.190 40 residues pruned to eliminate duplicates Z: 7 4.962 1.764 0.560 0.332 0.833 0.500 CB 1.062 7 residues pruned to eliminate duplicates Z: 14 14.362 1.960 0.643 0.446 0.846 0.615 CB 1.545 14 residues pruned to eliminate duplicates Z: 16 14.565 1.930 0.588 0.469 0.867 0.800 CB 1.461 16 residues pruned to eliminate duplicates Z: 24 14.899 1.897 0.519 0.479 0.957 0.739 CB 1.151 23 residues pruned to eliminate duplicates Z: 6 2.693 1.372 0.506 0.388 0.800 0.600 O 0.821 6 residues pruned to eliminate duplicates Z: 16 13.340 1.988 0.637 0.432 0.933 0.867 CB 1.217 16 residues pruned to eliminate duplicates Z: 18 8.127 1.811 0.705 0.209 0.882 0.529 CB 1.019 18 residues pruned to eliminate duplicates Z: 13 10.297 1.941 0.417 0.350 1.000 0.417 CB 1.271 13 residues pruned to eliminate duplicates Z: 13 7.546 1.897 0.408 0.308 0.917 0.750 CB 1.102 13 residues pruned to eliminate duplicates Z: 23 10.875 1.864 0.388 0.367 0.955 0.591 CB 1.083 23 residues pruned to eliminate duplicates Z: 20 6.865 1.808 0.346 0.284 0.895 0.474 CB 0.923 20 residues pruned to eliminate duplicates Z: 8 3.620 1.474 0.594 0.389 0.714 0.429 CB 0.917 Z: 6 5.467 1.513 0.821 0.411 1.000 1.000 CA 0.974 6 residues pruned to eliminate duplicates Z: 8 4.725 1.304 0.600 0.428 1.000 0.429 CA 0.923 8 residues pruned to eliminate duplicates Z: 9 5.751 1.732 0.712 0.207 0.875 0.375 CB 1.108 9 residues pruned to eliminate duplicates Z: 8 9.336 1.840 1.080 0.377 0.857 0.429 N 1.226 8 residues pruned to eliminate duplicates Z: 12 5.936 1.645 0.556 0.534 0.818 0.636 CB 0.826 12 residues pruned to eliminate duplicates Z: 11 5.366 1.601 0.652 0.200 0.800 0.400 CB 1.146 11 residues pruned to eliminate duplicates Z: 16 8.139 1.762 0.423 0.380 0.867 0.333 CB 1.098 16 residues pruned to eliminate duplicates Z: 19 12.141 1.823 0.602 0.471 0.944 0.611 CB 1.069 30 residues pruned to eliminate duplicates 6 1.701 1.289 0.252 0.424 1.000 0.600 CB 0.510 ? Z: 6 4.113 1.369 0.882 0.365 0.800 0.800 O 1.032 6 residues pruned to eliminate duplicates Z: 9 9.632 1.947 0.561 0.457 0.875 0.500 N 1.339 9 residues pruned to eliminate duplicates Z: 9 10.390 1.786 0.567 0.529 1.000 0.750 CB 1.276 9 residues pruned to eliminate duplicates Z: 27 15.981 1.969 0.499 0.475 0.962 0.462 CB 1.133 36 residues pruned to eliminate duplicates 6 1.176 1.320 0.273 0.285 0.800 0.400 CB 0.498 ? Z: 6 3.243 1.429 0.399 0.530 0.800 0.600 CB 0.880 Z: 6 5.607 1.522 0.963 0.393 1.000 0.400 N 0.939 12 residues pruned to eliminate duplicates Z: 20 13.565 1.866 0.727 0.308 0.947 0.421 CB 1.261 20 residues pruned to eliminate duplicates Z: 26 17.029 1.999 0.634 0.434 0.960 0.640 CB 1.163 27 residues pruned to eliminate duplicates Z: 6 2.705 1.400 0.661 0.253 1.000 0.400 CA 0.691 Z: 6 5.788 1.852 0.290 0.368 1.000 0.800 CB 1.248 6 residues pruned to eliminate duplicates Z: 19 12.977 2.004 0.700 0.432 0.889 0.500 CB 1.085 19 residues pruned to eliminate duplicates Z: 9 4.168 1.822 0.072 0.400 0.875 0.500 CB 0.958 5 residues pruned to eliminate duplicates Z: 6 4.326 1.588 -0.109 0.642 1.000 0.800 CA 1.198 Z: 6 4.052 1.451 0.561 0.210 1.000 0.000 N 1.126 6 residues pruned to eliminate duplicates Z: 23 8.331 1.752 0.539 0.497 0.818 0.636 CB 0.808 16 residues pruned to eliminate duplicates Z: 6 5.075 1.495 0.813 0.353 1.000 0.600 CA 0.982 6 residues pruned to eliminate duplicates Z: 10 9.395 1.921 0.606 0.569 0.889 0.778 CB 1.068 10 residues pruned to eliminate duplicates Z: 26 16.984 1.963 0.823 0.512 0.960 0.800 CB 0.977 32 residues pruned to eliminate duplicates Z: 12 9.951 1.924 0.824 0.419 0.909 0.636 CB 1.024 12 residues pruned to eliminate duplicates Z: 27 15.826 1.902 0.667 0.522 0.962 0.615 CB 0.997 27 residues pruned to eliminate duplicates Z: 14 10.982 2.003 0.629 0.461 0.923 0.538 CB 1.052 13 residues pruned to eliminate duplicates Z: 6 2.356 1.367 0.619 0.411 1.000 0.600 N 0.523 6 residues pruned to eliminate duplicates Z: 22 19.318 1.956 0.667 0.541 0.952 0.714 CB 1.304 22 residues pruned to eliminate duplicates Z: 12 9.674 2.038 0.501 0.544 0.818 0.636 CB 1.116 14 residues pruned to eliminate duplicates Z: 10 10.256 2.019 0.162 0.666 1.000 0.889 CB 1.250 10 residues pruned to eliminate duplicates Z: 8 8.995 1.907 0.658 0.616 0.714 0.571 CB 1.350 8 residues pruned to eliminate duplicates Z: 13 12.531 2.046 0.660 0.468 0.833 0.667 CB 1.321 12 residues pruned to eliminate duplicates Z: 9 16.710 1.908 0.697 0.723 1.000 0.750 CA 1.493 13 residues pruned to eliminate duplicates Z: 7 19.568 2.131 0.579 0.782 1.000 1.000 N 1.852 7 residues pruned to eliminate duplicates Z: 22 19.000 1.975 0.639 0.587 0.905 0.667 CB 1.302 25 residues pruned to eliminate duplicates Z: 11 9.946 2.038 0.465 0.591 0.900 0.200 CB 1.073 11 residues pruned to eliminate duplicates Z: 21 20.009 2.004 0.777 0.564 0.950 0.700 CB 1.243 21 residues pruned to eliminate duplicates Z: 6 6.516 1.491 1.069 0.403 1.000 0.600 N 1.047 6 residues pruned to eliminate duplicates Z: 17 10.789 1.780 0.841 0.405 0.750 0.375 CB 1.213 17 residues pruned to eliminate duplicates Z: 24 16.265 1.874 0.616 0.471 0.913 0.696 CB 1.263 24 residues pruned to eliminate duplicates Z: 14 10.277 1.774 0.550 0.488 0.846 0.615 CB 1.240 14 residues pruned to eliminate duplicates Z: 24 19.685 1.884 0.593 0.555 0.913 0.739 CB 1.420 23 residues pruned to eliminate duplicates Z: 6 4.314 1.364 0.596 0.414 1.000 0.800 N 0.970 6 residues pruned to eliminate duplicates 175 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 7 D: 26 E: 22 F: 27 G: 13 H: 39 I: 23 CC for partial structure against native data = 29.29 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.622, Connect. = 0.666 for dens.mod. cycle 1 = 0.300, Contrast = 0.714, Connect. = 0.698 for dens.mod. cycle 2 = 0.300, Contrast = 0.831, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.841, Connect. = 0.731 for dens.mod. cycle 4 = 0.300, Contrast = 0.849, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.850, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.851, Connect. = 0.735 for dens.mod. cycle 7 = 0.300, Contrast = 0.849, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.848, Connect. = 0.736 for dens.mod. cycle 9 = 0.300, Contrast = 0.846, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 919 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 215 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 14.803 1.898 0.431 0.835 1.000 0.714 CA 1.543 B: 9 4.739 1.794 0.478 0.187 0.875 0.375 CB 1.050 C: 28 20.032 2.065 0.601 0.463 0.926 0.556 CB 1.308 D: 23 10.020 1.864 0.332 0.369 0.818 0.500 CB 1.210 E: 10 6.785 1.926 0.689 0.498 0.778 0.444 CB 0.895 F: 8 6.133 1.654 0.588 0.558 0.857 0.571 CB 0.973 G: 26 19.487 2.085 0.570 0.471 0.920 0.640 CB 1.334 26 residues pruned to eliminate duplicates H: 17 12.778 1.856 0.645 0.431 0.938 0.500 CB 1.198 I: 7 12.486 2.168 0.557 0.731 1.000 0.500 CB 1.227 7 residues pruned to eliminate duplicates J: 8 11.448 1.924 0.616 0.599 0.857 0.857 CA 1.478 K: 10 4.361 1.727 0.059 0.423 0.778 0.111 CB 1.106 10 residues pruned to eliminate duplicates L: 14 7.121 1.792 0.113 0.536 0.846 0.538 CB 1.130 M: 10 8.592 1.880 0.385 0.458 0.889 0.556 CB 1.291 N: 9 12.230 1.917 0.610 0.516 0.875 0.875 CB 1.577 8 residues pruned to eliminate duplicates O: 28 19.402 2.017 0.551 0.477 0.889 0.630 CB 1.374 28 residues pruned to eliminate duplicates P: 6 7.068 1.847 0.454 0.565 0.800 0.400 CB 1.382 Q: 7 11.209 1.673 0.732 0.859 1.000 1.000 CB 1.162 7 residues pruned to eliminate duplicates R: 17 15.543 1.951 0.399 0.557 0.938 0.562 CB 1.436 7 residues pruned to eliminate duplicates S: 7 2.533 1.641 -0.211 0.452 1.000 0.500 CB 0.839 T: 8 11.382 2.025 0.566 0.504 0.857 0.429 N 1.577 8 residues pruned to eliminate duplicates U: 9 9.106 1.725 0.268 0.494 1.000 0.625 CA 1.481 V: 7 8.769 1.800 0.803 0.517 1.000 0.667 CB 1.084 6 residues pruned to eliminate duplicates W: 6 8.053 1.898 0.472 0.680 0.800 0.600 CB 1.366 6 residues pruned to eliminate duplicates X: 17 10.309 1.828 0.430 0.551 0.875 0.688 CB 1.073 Y: 21 15.577 1.968 0.465 0.516 1.000 0.750 CB 1.189 23 residues pruned to eliminate duplicates Z: 9 10.744 1.817 0.240 0.790 1.000 0.750 CB 1.307 Z: 22 11.050 1.881 0.609 0.436 0.857 0.524 CB 0.993 32 residues pruned to eliminate duplicates Z: 13 9.801 1.699 0.399 0.659 0.917 0.583 CB 1.120 11 residues pruned to eliminate duplicates Z: 6 8.388 1.750 1.248 0.543 0.800 0.600 N 1.142 6 residues pruned to eliminate duplicates Z: 25 14.997 1.842 0.620 0.508 0.875 0.625 CB 1.163 22 residues pruned to eliminate duplicates Z: 11 11.352 1.826 0.501 0.649 0.900 0.700 CB 1.266 11 residues pruned to eliminate duplicates Z: 7 9.849 1.794 0.441 0.621 1.000 0.667 CB 1.388 7 residues pruned to eliminate duplicates Z: 38 11.661 1.776 0.366 0.384 0.892 0.541 CB 1.002 38 residues pruned to eliminate duplicates Z: 6 8.761 1.833 0.724 0.607 0.800 0.800 CB 1.400 6 residues pruned to eliminate duplicates 6 1.681 1.297 0.409 0.501 0.800 0.400 CB 0.514 ? Z: 14 12.589 2.043 0.450 0.419 0.923 0.538 CB 1.389 15 residues pruned to eliminate duplicates Z: 8 9.719 1.777 0.769 0.613 0.714 0.714 N 1.471 Z: 7 7.691 1.900 0.277 0.538 1.000 0.500 CB 1.248 7 residues pruned to eliminate duplicates Z: 9 3.425 1.586 0.420 0.420 0.750 0.500 CB 0.779 Z: 6 4.365 1.869 0.306 0.484 0.600 0.600 CB 1.356 6 residues pruned to eliminate duplicates Z: 6 3.331 1.861 -0.273 0.331 1.000 0.400 CB 1.326 6 residues pruned to eliminate duplicates Z: 6 3.738 1.595 0.867 0.495 0.800 0.600 CB 0.705 9 residues pruned to eliminate duplicates Z: 8 4.200 1.559 0.436 0.479 0.714 0.571 N 1.014 Z: 7 2.098 1.319 0.991 0.230 0.500 0.333 CB 0.894 6 1.618 1.647 -0.030 0.496 0.600 0.400 CB 0.758 ? Z: 18 11.662 1.878 0.556 0.597 0.824 0.412 CB 1.071 18 residues pruned to eliminate duplicates Z: 6 4.048 1.461 0.179 0.647 1.000 1.000 O 0.915 Z: 6 14.992 1.879 0.945 0.809 1.000 0.600 CB 1.401 6 residues pruned to eliminate duplicates Z: 6 3.744 1.493 0.185 0.370 1.000 0.600 CA 1.089 Z: 13 12.606 1.764 0.742 0.572 0.917 0.750 CB 1.205 13 residues pruned to eliminate duplicates Z: 21 5.631 1.800 0.516 0.299 0.850 0.600 CB 0.680 17 residues pruned to eliminate duplicates Z: 30 11.114 1.752 0.403 0.298 0.897 0.448 CB 1.173 29 residues pruned to eliminate duplicates Z: 7 12.172 1.718 0.941 0.788 1.000 0.833 CB 1.157 7 residues pruned to eliminate duplicates Z: 8 2.939 1.648 0.622 0.396 0.714 0.571 CB 0.650 9 residues pruned to eliminate duplicates Z: 7 10.772 2.127 0.170 0.699 1.000 0.833 CB 1.474 7 residues pruned to eliminate duplicates Z: 23 13.396 1.985 0.568 0.275 0.818 0.318 CB 1.448 23 residues pruned to eliminate duplicates Z: 18 18.219 2.107 0.572 0.406 0.941 0.529 CB 1.565 19 residues pruned to eliminate duplicates Z: 28 19.307 2.026 0.615 0.440 0.889 0.556 CB 1.358 28 residues pruned to eliminate duplicates Z: 14 5.491 1.713 0.541 0.265 0.923 0.538 CB 0.817 13 residues pruned to eliminate duplicates Z: 12 7.034 1.776 0.343 0.446 0.727 0.455 N 1.292 Z: 8 6.544 1.627 1.042 0.489 0.857 0.571 CB 0.878 Z: 10 6.108 1.643 0.667 0.472 0.778 0.444 CB 0.983 Z: 17 5.610 1.827 0.262 0.442 0.875 0.500 CB 0.738 17 residues pruned to eliminate duplicates Z: 6 4.630 1.202 0.418 0.796 1.000 0.400 CA 0.938 Z: 7 2.045 1.636 0.413 0.812 1.000 1.000 CB 0.275 Z: 9 3.081 1.449 0.164 0.239 0.750 0.500 CB 1.164 Z: 29 13.408 1.841 0.613 0.442 0.893 0.607 CB 1.014 29 residues pruned to eliminate duplicates Z: 27 15.602 1.967 0.615 0.434 0.885 0.577 CB 1.166 27 residues pruned to eliminate duplicates Z: 8 5.593 1.501 0.615 0.386 0.857 0.429 CB 1.149 Z: 6 5.676 1.651 0.221 0.545 1.000 0.800 CB 1.205 6 residues pruned to eliminate duplicates Z: 12 5.810 1.537 0.509 0.549 0.909 0.545 CB 0.792 10 residues pruned to eliminate duplicates Z: 23 10.788 1.718 0.626 0.435 0.773 0.455 CB 1.139 17 residues pruned to eliminate duplicates Z: 11 8.153 1.833 0.628 0.329 0.900 0.500 N 1.158 8 residues pruned to eliminate duplicates Z: 24 9.893 1.789 0.408 0.372 0.870 0.652 CB 1.081 27 residues pruned to eliminate duplicates Z: 10 4.883 1.587 0.361 0.429 1.000 0.667 CB 0.811 Z: 7 15.514 1.759 1.052 0.832 1.000 0.667 N 1.317 7 residues pruned to eliminate duplicates Z: 9 6.237 1.723 0.220 0.639 0.875 0.625 CB 1.053 9 residues pruned to eliminate duplicates Z: 6 5.396 1.211 0.520 0.781 1.000 1.000 N 1.023 Z: 24 15.030 1.896 0.574 0.538 0.870 0.739 CB 1.163 32 residues pruned to eliminate duplicates Z: 11 6.751 1.722 0.425 0.601 0.900 0.500 CB 0.878 11 residues pruned to eliminate duplicates Z: 6 7.009 1.622 0.561 0.637 0.800 0.800 CB 1.361 6 residues pruned to eliminate duplicates Z: 9 9.477 1.774 0.518 0.495 0.875 0.625 CB 1.428 9 residues pruned to eliminate duplicates Z: 6 2.205 1.749 -0.349 0.238 0.800 0.400 CB 1.466 6 residues pruned to eliminate duplicates Z: 7 2.255 1.460 0.191 0.251 0.833 0.500 O 0.846 Z: 16 10.442 1.837 0.490 0.517 0.867 0.533 CB 1.117 16 residues pruned to eliminate duplicates Z: 6 4.706 1.859 -0.126 0.647 1.000 0.600 CB 1.130 6 residues pruned to eliminate duplicates Z: 29 14.367 1.883 0.591 0.442 0.929 0.714 CB 1.037 29 residues pruned to eliminate duplicates Z: 16 10.224 1.696 0.721 0.440 0.867 0.733 CB 1.110 16 residues pruned to eliminate duplicates Z: 24 10.303 1.881 0.440 0.337 0.913 0.565 CB 1.039 31 residues pruned to eliminate duplicates Z: 9 3.594 1.605 0.295 0.556 0.875 0.500 CB 0.662 9 residues pruned to eliminate duplicates Z: 7 3.693 1.611 -0.106 0.651 0.833 0.500 O 1.092 Z: 19 8.757 1.657 0.459 0.434 0.833 0.556 CB 1.097 30 residues pruned to eliminate duplicates Z: 24 15.002 1.929 0.588 0.427 0.913 0.522 CB 1.207 24 residues pruned to eliminate duplicates Z: 13 6.655 1.597 0.566 0.320 0.917 0.500 CB 1.023 13 residues pruned to eliminate duplicates Z: 7 2.727 1.801 0.470 0.278 0.667 0.500 CB 0.810 Z: 14 7.754 1.822 0.601 0.533 0.846 0.462 CB 0.843 14 residues pruned to eliminate duplicates Z: 8 4.098 1.598 0.725 0.456 0.857 0.571 CB 0.686 5 residues pruned to eliminate duplicates Z: 24 10.150 1.804 0.595 0.418 0.783 0.565 CB 1.023 24 residues pruned to eliminate duplicates Z: 13 11.016 1.672 0.585 0.614 1.000 0.583 CB 1.077 6 1.970 1.323 0.748 0.303 0.800 0.400 O 0.593 ? Z: 9 5.423 1.733 0.382 0.389 0.750 0.375 CB 1.201 10 residues pruned to eliminate duplicates Z: 12 15.431 2.123 0.709 0.299 1.000 0.364 CB 1.605 12 residues pruned to eliminate duplicates Z: 13 8.458 1.632 0.759 0.409 0.833 0.500 CB 1.123 13 residues pruned to eliminate duplicates Z: 18 7.738 1.495 0.482 0.386 0.824 0.588 CB 1.162 18 residues pruned to eliminate duplicates 8 1.885 1.415 0.520 0.195 0.571 0.571 CB 0.833 ? 6 1.710 1.342 0.476 0.293 0.600 0.400 O 0.811 ? 7 1.328 1.362 0.186 0.505 0.500 0.500 CB 0.669 ? Using tripeptides from previous cycle as seeds Z: 8 5.458 1.814 0.021 0.582 0.857 0.571 CB 1.201 8 residues pruned to eliminate duplicates Z: 10 6.751 1.767 0.140 0.470 0.778 0.667 CB 1.480 10 residues pruned to eliminate duplicates Z: 12 6.506 1.651 0.189 0.413 0.909 0.636 CB 1.204 12 residues pruned to eliminate duplicates Z: 8 7.306 1.867 0.196 0.591 0.714 0.714 CB 1.587 8 residues pruned to eliminate duplicates Z: 8 4.371 1.889 0.323 0.447 0.714 0.571 CB 0.978 8 residues pruned to eliminate duplicates Z: 7 8.728 1.762 0.340 0.649 1.000 0.667 CB 1.314 7 residues pruned to eliminate duplicates Z: 9 7.524 1.882 0.398 0.664 0.875 0.750 CB 0.992 9 residues pruned to eliminate duplicates Z: 11 13.050 1.789 0.690 0.680 1.000 0.700 CB 1.157 13 residues pruned to eliminate duplicates Z: 6 2.935 1.504 0.824 0.221 0.600 0.400 N 1.105 6 residues pruned to eliminate duplicates Z: 22 17.699 1.962 0.663 0.553 0.905 0.667 CB 1.243 25 residues pruned to eliminate duplicates Z: 8 8.499 1.880 0.690 0.554 0.857 0.571 CB 1.119 8 residues pruned to eliminate duplicates Z: 24 15.666 1.885 0.493 0.509 0.913 0.609 CB 1.260 24 residues pruned to eliminate duplicates Z: 24 12.516 1.877 0.412 0.484 0.870 0.565 CB 1.150 24 residues pruned to eliminate duplicates Z: 14 7.762 1.840 0.446 0.335 0.923 0.308 CB 1.050 14 residues pruned to eliminate duplicates Z: 11 7.295 1.838 0.407 0.397 0.800 0.700 CB 1.243 11 residues pruned to eliminate duplicates Z: 15 11.298 1.976 0.415 0.402 0.857 0.429 CB 1.396 15 residues pruned to eliminate duplicates Z: 10 11.580 2.035 0.585 0.485 0.778 0.444 CB 1.562 10 residues pruned to eliminate duplicates Z: 10 8.929 1.931 0.479 0.360 0.889 0.556 CB 1.363 10 residues pruned to eliminate duplicates Z: 23 13.357 1.973 0.407 0.456 0.864 0.636 CB 1.243 23 residues pruned to eliminate duplicates Z: 23 14.373 1.946 0.429 0.544 0.909 0.636 CB 1.161 22 residues pruned to eliminate duplicates Z: 6 5.151 1.358 0.567 0.447 1.000 0.800 O 1.142 6 residues pruned to eliminate duplicates Z: 23 15.651 1.912 0.588 0.538 0.909 0.591 CB 1.164 23 residues pruned to eliminate duplicates Z: 7 12.696 1.945 0.808 0.705 1.000 1.000 CB 1.223 7 residues pruned to eliminate duplicates Z: 9 5.004 1.414 1.091 0.305 1.000 0.500 CB 0.744 8 residues pruned to eliminate duplicates Z: 6 3.694 1.246 0.510 0.352 1.000 0.800 O 1.030 6 residues pruned to eliminate duplicates Z: 9 9.341 1.756 0.668 0.635 1.000 0.875 CB 0.993 13 residues pruned to eliminate duplicates 6 1.515 1.093 0.701 0.328 0.800 0.800 N 0.550 ? Z: 6 3.912 1.386 0.606 0.477 1.000 1.000 N 0.804 5 residues pruned to eliminate duplicates Z: 14 8.720 1.732 0.509 0.575 0.923 0.538 CB 0.933 11 residues pruned to eliminate duplicates Z: 6 5.002 1.618 0.624 0.168 1.000 0.400 CA 1.274 6 residues pruned to eliminate duplicates Z: 13 9.371 2.041 0.449 0.365 0.833 0.417 CB 1.268 13 residues pruned to eliminate duplicates Z: 30 13.321 1.917 0.329 0.463 0.862 0.517 CB 1.170 30 residues pruned to eliminate duplicates Z: 6 2.359 1.804 0.148 0.275 0.800 0.600 CB 0.821 6 residues pruned to eliminate duplicates Z: 19 17.988 2.099 0.753 0.395 0.944 0.444 CB 1.363 19 residues pruned to eliminate duplicates Z: 29 18.786 2.056 0.488 0.447 0.929 0.536 CB 1.320 29 residues pruned to eliminate duplicates Z: 19 19.848 2.108 0.652 0.399 0.944 0.389 CB 1.582 19 residues pruned to eliminate duplicates Z: 7 8.289 1.834 1.085 0.463 0.667 0.500 CA 1.379 7 residues pruned to eliminate duplicates Z: 27 20.718 2.117 0.637 0.408 0.885 0.462 CB 1.459 27 residues pruned to eliminate duplicates Z: 19 19.752 2.121 0.745 0.371 0.944 0.444 CB 1.528 19 residues pruned to eliminate duplicates Z: 19 16.921 2.077 0.613 0.313 0.944 0.389 CB 1.550 19 residues pruned to eliminate duplicates Z: 28 17.546 2.019 0.690 0.404 0.852 0.519 CB 1.284 28 residues pruned to eliminate duplicates Z: 28 19.491 2.077 0.584 0.433 0.926 0.556 CB 1.320 28 residues pruned to eliminate duplicates Z: 28 22.041 2.103 0.612 0.435 0.963 0.704 CB 1.389 28 residues pruned to eliminate duplicates Z: 30 20.218 2.001 0.701 0.420 0.897 0.586 CB 1.337 29 residues pruned to eliminate duplicates Z: 6 3.037 1.625 0.428 0.267 0.800 0.400 CA 0.954 Z: 7 7.129 1.608 0.572 0.530 1.000 0.833 CB 1.117 13 residues pruned to eliminate duplicates Z: 27 21.824 2.098 0.611 0.470 0.923 0.692 CB 1.415 27 residues pruned to eliminate duplicates Z: 17 14.607 2.013 0.519 0.435 1.000 0.688 CB 1.277 42 residues pruned to eliminate duplicates Z: 8 4.436 1.789 0.157 0.270 0.714 0.429 N 1.474 4 residues pruned to eliminate duplicates Z: 6 7.862 1.681 0.791 0.389 1.000 0.600 CB 1.314 7 residues pruned to eliminate duplicates Z: 8 8.761 1.584 1.042 0.514 0.857 0.571 C 1.178 6 residues pruned to eliminate duplicates Z: 6 2.812 1.774 -0.114 0.268 1.000 0.400 CB 1.043 3 residues pruned to eliminate duplicates Z: 7 2.745 1.381 0.777 0.312 0.500 0.333 CA 1.125 11 residues pruned to eliminate duplicates Z: 6 5.310 1.588 1.221 0.444 0.800 0.800 CA 0.892 6 residues pruned to eliminate duplicates Z: 15 9.707 1.628 0.788 0.344 0.857 0.429 N 1.232 15 residues pruned to eliminate duplicates Z: 7 8.821 1.923 0.503 0.447 1.000 0.167 CB 1.316 7 residues pruned to eliminate duplicates Z: 6 2.832 1.236 0.770 0.354 0.800 0.400 N 0.848 6 residues pruned to eliminate duplicates Z: 13 6.629 1.793 0.579 0.354 0.750 0.167 CB 1.056 13 residues pruned to eliminate duplicates Z: 16 6.602 1.741 0.438 0.353 0.800 0.200 CB 0.997 15 residues pruned to eliminate duplicates Z: 35 14.735 1.880 0.549 0.420 0.882 0.559 CB 1.069 35 residues pruned to eliminate duplicates Z: 17 11.280 1.842 0.489 0.455 0.938 0.688 CB 1.149 17 residues pruned to eliminate duplicates Z: 18 11.444 1.818 0.464 0.453 1.000 0.588 CB 1.095 18 residues pruned to eliminate duplicates Z: 18 10.145 1.766 0.612 0.426 0.882 0.529 CB 1.058 18 residues pruned to eliminate duplicates Z: 18 12.417 1.941 0.745 0.383 0.882 0.588 CB 1.141 18 residues pruned to eliminate duplicates Z: 9 5.146 1.983 0.489 0.598 0.875 0.500 CB 0.641 9 residues pruned to eliminate duplicates Z: 19 11.494 1.846 0.552 0.378 0.833 0.500 CB 1.293 20 residues pruned to eliminate duplicates Z: 17 13.479 1.881 0.743 0.439 0.938 0.688 CB 1.167 17 residues pruned to eliminate duplicates Z: 29 13.416 1.887 0.469 0.422 0.929 0.607 CB 1.068 29 residues pruned to eliminate duplicates Z: 34 12.847 1.823 0.433 0.420 0.879 0.515 CB 1.058 34 residues pruned to eliminate duplicates Z: 28 13.994 1.843 0.622 0.445 0.852 0.519 CB 1.119 28 residues pruned to eliminate duplicates Z: 21 9.585 1.914 0.375 0.415 0.900 0.600 CB 0.989 21 residues pruned to eliminate duplicates Z: 28 11.997 1.861 0.644 0.413 0.815 0.444 CB 1.015 28 residues pruned to eliminate duplicates Z: 21 10.872 1.861 0.426 0.421 0.850 0.550 CB 1.170 21 residues pruned to eliminate duplicates Z: 26 14.514 1.890 0.438 0.509 0.960 0.560 CB 1.102 26 residues pruned to eliminate duplicates Z: 13 10.942 1.805 0.449 0.557 0.917 0.667 CB 1.246 13 residues pruned to eliminate duplicates Z: 25 15.190 1.942 0.626 0.446 0.917 0.542 CB 1.133 25 residues pruned to eliminate duplicates Z: 30 12.416 1.845 0.501 0.438 0.862 0.552 CB 1.029 30 residues pruned to eliminate duplicates Z: 13 6.414 1.953 0.244 0.414 0.833 0.583 CB 1.000 13 residues pruned to eliminate duplicates Z: 33 17.253 1.914 0.485 0.491 0.938 0.656 CB 1.155 33 residues pruned to eliminate duplicates Z: 7 4.684 1.814 0.322 0.477 0.833 0.667 CB 0.979 7 residues pruned to eliminate duplicates Z: 7 6.066 1.810 0.486 0.451 0.833 0.667 CB 1.162 7 residues pruned to eliminate duplicates Z: 33 15.098 1.879 0.492 0.445 0.906 0.656 CB 1.111 33 residues pruned to eliminate duplicates Z: 7 9.748 1.821 0.503 0.573 1.000 0.833 CB 1.355 7 residues pruned to eliminate duplicates Z: 6 6.970 1.848 0.540 0.522 0.800 0.600 CB 1.340 6 residues pruned to eliminate duplicates Z: 21 9.730 1.849 0.704 0.425 0.750 0.600 CB 0.996 21 residues pruned to eliminate duplicates Z: 11 10.920 1.984 0.217 0.592 1.000 0.800 CB 1.309 7 residues pruned to eliminate duplicates Z: 9 12.844 1.994 0.433 0.631 1.000 0.750 CB 1.405 9 residues pruned to eliminate duplicates Z: 15 8.491 1.848 0.405 0.429 0.857 0.643 CB 1.098 15 residues pruned to eliminate duplicates Z: 11 8.170 2.035 0.293 0.506 0.900 0.700 CB 1.084 11 residues pruned to eliminate duplicates Z: 21 13.367 1.876 0.527 0.555 0.850 0.550 CB 1.164 21 residues pruned to eliminate duplicates Z: 12 10.444 1.963 0.532 0.548 0.909 0.727 CB 1.099 12 residues pruned to eliminate duplicates Z: 31 14.264 1.817 0.333 0.421 0.900 0.600 CB 1.297 28 residues pruned to eliminate duplicates Z: 10 11.549 1.962 0.327 0.529 0.889 0.556 N 1.617 10 residues pruned to eliminate duplicates Z: 21 17.738 1.955 0.563 0.531 0.950 0.750 CB 1.326 21 residues pruned to eliminate duplicates Z: 23 15.651 1.882 0.502 0.556 0.955 0.727 CB 1.171 23 residues pruned to eliminate duplicates Z: 24 13.999 1.704 0.544 0.487 0.913 0.696 N 1.231 24 residues pruned to eliminate duplicates Z: 6 2.778 1.559 0.352 0.300 0.800 0.600 N 0.921 6 residues pruned to eliminate duplicates Z: 20 16.648 1.945 0.550 0.504 0.947 0.684 CB 1.332 30 residues pruned to eliminate duplicates Z: 6 4.752 1.392 0.363 0.455 1.000 0.600 C 1.174 6 residues pruned to eliminate duplicates 170 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 7 D: 11 E: 11 F: 24 G: 28 H: 10 I: 21 J: 45 CC for partial structure against native data = 29.32 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.630, Connect. = 0.666 for dens.mod. cycle 1 = 0.301, Contrast = 0.724, Connect. = 0.697 for dens.mod. cycle 2 = 0.302, Contrast = 0.848, Connect. = 0.731 for dens.mod. cycle 3 = 0.301, Contrast = 0.859, Connect. = 0.732 for dens.mod. cycle 4 = 0.302, Contrast = 0.870, Connect. = 0.734 for dens.mod. cycle 5 = 0.301, Contrast = 0.869, Connect. = 0.734 for dens.mod. cycle 6 = 0.302, Contrast = 0.871, Connect. = 0.734 for dens.mod. cycle 7 = 0.301, Contrast = 0.869, Connect. = 0.735 for dens.mod. cycle 8 = 0.302, Contrast = 0.869, Connect. = 0.736 for dens.mod. cycle 9 = 0.301, Contrast = 0.866, Connect. = 0.737 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.52 - 4.35 - 3.78 - 3.43 - 3.18 - 2.98 - 2.83 - 2.71 - 2.60 - 2.51 0.724 0.780 0.736 0.675 0.677 0.645 0.625 0.559 0.441 0.392 0.832 0.877 0.838 0.781 0.775 0.743 0.708 0.632 0.493 0.433 N 1433 1435 1459 1407 1433 1497 1412 1379 1486 1364 Estimated mean FOM = 0.626 Pseudo-free CC = 64.13 % Best trace (cycle 2 with CC 35.20%) was saved as ./2o8q-2.5-parrot-mrncs/2o8q-2.5-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.6 - FFTs and peak-searches 2.8 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 199.5 - Tripeptide search 1480.5 - Chain tracing 0.0 - NCS analysis 6.2 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 20:46:48 Total time: 1691.10 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 28.31 Used memory is bytes: 10887688