null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:39:38 on 15 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-noncs/2o8q-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2o8q-2.5-parrot-noncs/2o8q-2.5-parrot-noncs.ins Phases from ./2o8q-2.5-parrot-noncs/2o8q-2.5-parrot-noncs.phi Native data from ./2o8q-2.5-parrot-noncs/2o8q-2.5-parrot-noncs.hkl Listing output to ./2o8q-2.5-parrot-noncs/2o8q-2.5-parrot-noncs.lst Phases output to ./2o8q-2.5-parrot-noncs/2o8q-2.5-parrot-noncs.phs Poly-Ala trace output to ./2o8q-2.5-parrot-noncs/2o8q-2.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 42 21 2 Allowed origin shift code: 9 14305 Reflections read from file ./2o8q-2.5-parrot-noncs/2o8q-2.5-parrot-noncs.phi 14305 Reflections read from file ./2o8q-2.5-parrot-noncs/2o8q-2.5-parrot-noncs.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 = 0.374, Connect. = 0.597 for dens.mod. cycle 1 = 0.300, Contrast = 0.527, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.712, Connect. = 0.703 for dens.mod. cycle 3 = 0.300, Contrast = 0.778, Connect. = 0.717 for dens.mod. cycle 4 = 0.300, Contrast = 0.812, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.835, Connect. = 0.731 for dens.mod. cycle 6 = 0.300, Contrast = 0.849, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.860, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.868, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.873, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 871 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 229 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 12.304 1.709 0.749 0.835 1.000 1.000 O 1.259 B: 9 9.951 1.419 0.537 0.847 1.000 0.875 N 1.198 8 residues pruned to eliminate duplicates C: 11 7.984 1.514 0.902 0.688 0.700 0.600 CB 1.054 D: 21 12.640 1.804 0.806 0.401 0.850 0.500 CB 1.132 E: 7 10.684 1.700 0.769 0.835 1.000 0.833 CB 1.087 7 residues pruned to eliminate duplicates F: 8 7.012 1.766 0.799 0.434 0.857 0.714 CB 1.042 G: 7 2.935 1.711 0.224 0.562 0.833 0.833 CB 0.646 H: 13 7.395 1.870 0.730 0.423 0.917 0.500 CB 0.780 I: 25 14.610 1.856 0.828 0.467 0.958 0.583 CB 0.949 13 residues pruned to eliminate duplicates J: 23 9.416 1.631 0.627 0.439 0.773 0.545 CB 1.042 8 residues pruned to eliminate duplicates K: 13 13.791 1.810 0.451 0.687 0.917 0.667 CB 1.392 L: 10 16.710 1.892 0.832 0.652 1.000 0.667 CB 1.396 8 residues pruned to eliminate duplicates M: 18 8.507 1.856 0.443 0.358 0.824 0.412 CB 1.090 4 residues pruned to eliminate duplicates N: 24 12.514 1.809 0.671 0.452 0.957 0.609 CB 0.947 24 residues pruned to eliminate duplicates O: 11 6.511 1.736 0.402 0.472 0.900 0.500 CB 0.966 P: 7 7.410 1.520 0.845 0.540 0.833 0.500 CB 1.244 Q: 11 3.760 1.550 0.529 0.383 0.800 0.500 CB 0.709 R: 7 7.451 1.686 0.403 0.658 0.833 0.500 O 1.332 S: 13 5.390 1.626 0.418 0.269 0.667 0.250 CA 1.317 T: 8 10.218 1.804 0.793 0.628 1.000 0.714 CB 1.058 U: 12 3.964 1.617 0.288 0.140 0.727 0.455 CB 1.231 V: 9 9.982 1.620 0.699 0.804 0.750 0.750 O 1.311 9 residues pruned to eliminate duplicates W: 9 7.801 1.748 0.047 0.726 1.000 0.500 CB 1.229 X: 7 3.679 1.576 0.369 0.365 0.667 0.500 CB 1.207 7 residues pruned to eliminate duplicates Y: 11 3.156 1.789 0.101 0.439 0.800 0.400 CB 0.675 9 residues pruned to eliminate duplicates Z: 6 4.982 1.798 0.518 0.809 1.000 0.800 CB 0.624 Z: 7 10.822 1.746 0.339 0.836 1.000 0.667 N 1.413 7 residues pruned to eliminate duplicates 6 1.422 1.422 0.012 0.539 0.800 0.600 CB 0.532 ? Z: 21 13.117 1.878 0.694 0.463 0.900 0.700 CB 1.064 22 residues pruned to eliminate duplicates Z: 16 8.726 1.781 0.462 0.373 0.933 0.533 CB 1.062 8 residues pruned to eliminate duplicates Z: 7 8.030 1.709 0.922 0.626 0.833 0.667 CB 1.064 Z: 7 4.399 1.804 0.060 0.443 1.000 0.833 CB 0.996 Z: 15 9.951 1.761 0.711 0.435 0.714 0.357 CB 1.321 9 residues pruned to eliminate duplicates Z: 7 8.205 1.805 0.395 0.801 0.833 0.833 CB 1.227 9 residues pruned to eliminate duplicates Z: 10 5.032 1.726 0.294 0.563 0.889 0.556 CB 0.795 Z: 14 12.898 1.686 0.540 0.725 0.923 0.769 CB 1.218 14 residues pruned to eliminate duplicates Z: 13 5.438 1.509 0.487 0.510 0.833 0.750 CB 0.831 Z: 6 2.988 1.522 0.631 0.635 1.000 0.600 CB 0.474 Z: 6 3.708 1.597 0.481 0.333 0.800 0.600 N 1.052 6 1.694 1.541 0.579 0.437 0.800 0.600 CB 0.415 ? Z: 16 4.067 1.543 0.235 0.299 0.733 0.467 CB 0.941 10 residues pruned to eliminate duplicates Z: 12 3.801 1.557 0.238 0.437 0.909 0.364 CB 0.698 6 residues pruned to eliminate duplicates Z: 7 4.573 1.719 0.322 0.589 1.000 0.667 CB 0.754 6 residues pruned to eliminate duplicates Z: 7 7.824 1.674 0.793 0.374 1.000 0.333 N 1.218 7 residues pruned to eliminate duplicates Z: 8 4.124 1.690 0.291 0.678 0.857 0.714 CB 0.707 8 residues pruned to eliminate duplicates Z: 25 14.051 1.722 0.751 0.411 0.875 0.583 CB 1.194 17 residues pruned to eliminate duplicates Z: 9 4.583 1.593 0.540 0.335 0.625 0.500 CB 1.265 6 residues pruned to eliminate duplicates Z: 6 4.134 1.615 0.258 0.419 1.000 0.600 CB 0.990 Z: 10 6.234 1.683 0.283 0.542 0.889 0.556 CB 1.039 10 residues pruned to eliminate duplicates Z: 9 6.699 1.567 0.695 0.488 1.000 0.750 CB 0.902 9 residues pruned to eliminate duplicates Z: 14 8.018 1.743 0.504 0.303 0.769 0.615 CB 1.374 14 residues pruned to eliminate duplicates Z: 7 5.564 1.629 0.554 0.546 0.833 0.500 CB 1.029 Z: 7 4.767 1.709 0.636 0.559 0.667 0.667 CB 0.985 Z: 23 6.619 1.583 0.433 0.359 0.682 0.455 CB 1.062 25 residues pruned to eliminate duplicates Z: 12 12.280 1.835 0.301 0.558 1.000 0.545 N 1.466 12 residues pruned to eliminate duplicates Z: 7 6.019 1.560 0.358 0.338 1.000 0.500 CB 1.383 Z: 6 6.488 1.585 0.850 0.803 1.000 1.000 CB 0.759 Z: 9 7.863 1.618 0.566 0.746 0.750 0.500 CB 1.175 9 residues pruned to eliminate duplicates Z: 10 5.955 1.644 0.238 0.401 0.778 0.444 N 1.392 14 residues pruned to eliminate duplicates Z: 6 2.410 1.460 0.149 0.468 0.600 0.600 CB 1.106 Z: 20 9.739 1.654 0.381 0.418 0.895 0.632 CB 1.191 20 residues pruned to eliminate duplicates Z: 21 8.468 1.634 0.516 0.419 0.800 0.650 CB 1.041 13 residues pruned to eliminate duplicates 6 0.861 1.230 0.472 0.300 0.400 0.400 CB 0.665 ? Z: 16 8.312 1.599 0.789 0.439 0.867 0.600 CB 0.922 15 residues pruned to eliminate duplicates Z: 9 13.291 1.914 0.945 0.528 1.000 0.625 CB 1.228 9 residues pruned to eliminate duplicates Z: 19 8.285 1.597 0.516 0.435 0.833 0.556 CB 1.035 18 residues pruned to eliminate duplicates Z: 14 9.014 1.844 0.413 0.439 0.923 0.692 CB 1.107 16 residues pruned to eliminate duplicates Z: 13 11.293 1.727 0.367 0.609 1.000 0.750 CB 1.245 13 residues pruned to eliminate duplicates 6 1.686 1.241 0.487 0.298 1.000 0.400 CB 0.512 ? Z: 9 4.755 1.683 0.117 0.632 1.000 0.875 CB 0.791 9 residues pruned to eliminate duplicates Z: 7 4.800 1.486 0.516 0.523 0.833 0.667 N 1.021 Z: 6 8.842 2.045 0.172 0.727 1.000 0.800 CB 1.344 9 residues pruned to eliminate duplicates Z: 6 3.875 1.427 0.270 0.641 0.800 0.800 N 1.047 Z: 17 9.764 1.653 0.756 0.403 0.938 0.500 CB 0.993 17 residues pruned to eliminate duplicates Z: 17 10.512 1.808 1.076 0.436 0.812 0.688 CB 0.921 17 residues pruned to eliminate duplicates Z: 6 5.786 1.605 0.147 0.540 1.000 0.800 CB 1.351 10 residues pruned to eliminate duplicates Z: 8 5.991 1.570 0.598 0.515 0.857 0.429 CB 1.038 5 residues pruned to eliminate duplicates Z: 22 9.883 1.798 0.544 0.560 0.905 0.667 CB 0.810 25 residues pruned to eliminate duplicates Z: 11 4.344 1.506 0.616 0.402 0.700 0.400 CB 0.894 Z: 6 2.458 1.491 0.246 0.294 0.600 0.400 O 1.241 Z: 21 12.458 1.704 0.786 0.455 0.900 0.650 CB 1.065 45 residues pruned to eliminate duplicates Z: 7 3.244 1.634 0.374 0.421 1.000 0.667 CB 0.641 4 residues pruned to eliminate duplicates Z: 11 9.983 1.646 0.801 0.503 1.000 0.500 CB 1.062 11 residues pruned to eliminate duplicates Z: 8 4.840 1.569 0.487 0.462 0.857 0.571 CB 0.951 Z: 6 4.282 1.358 0.639 0.706 0.800 0.600 CB 0.892 Z: 7 9.826 1.594 1.091 0.696 0.833 0.833 CB 1.208 Z: 13 6.384 1.657 0.477 0.256 0.750 0.417 CB 1.328 13 residues pruned to eliminate duplicates Z: 13 14.263 1.738 0.699 0.688 1.000 0.833 CB 1.173 13 residues pruned to eliminate duplicates Z: 20 14.440 1.826 0.903 0.519 0.737 0.526 CB 1.269 28 residues pruned to eliminate duplicates Z: 8 3.767 1.615 0.255 0.498 0.714 0.714 CB 0.985 8 residues pruned to eliminate duplicates Z: 7 3.542 1.548 0.412 0.307 0.833 0.667 N 0.983 7 residues pruned to eliminate duplicates 7 1.986 1.389 -0.061 0.469 0.667 0.500 CB 0.963 ? Z: 19 11.988 1.624 0.626 0.468 0.889 0.444 CB 1.243 19 residues pruned to eliminate duplicates Z: 9 7.646 1.702 0.316 0.587 1.000 0.500 CB 1.111 9 residues pruned to eliminate duplicates Z: 8 4.393 1.528 0.607 0.253 0.714 0.429 C 1.256 Z: 9 4.407 1.690 0.173 0.565 1.000 0.625 CB 0.738 9 residues pruned to eliminate duplicates Z: 8 5.455 1.619 0.758 0.558 0.857 0.429 CB 0.799 8 residues pruned to eliminate duplicates Z: 6 5.877 1.417 0.693 0.676 0.800 0.800 C 1.164 Z: 9 6.373 1.678 0.147 0.761 0.875 0.750 CB 1.062 9 residues pruned to eliminate duplicates Z: 11 7.127 1.868 0.452 0.498 0.900 0.500 CB 0.926 11 residues pruned to eliminate duplicates Z: 9 5.524 1.763 0.201 0.520 0.875 0.750 CB 1.034 10 residues pruned to eliminate duplicates Z: 11 7.673 1.648 0.296 0.474 0.900 0.500 CB 1.296 Z: 15 9.059 1.670 0.649 0.518 1.000 0.571 CB 0.864 15 residues pruned to eliminate duplicates Z: 10 4.255 1.693 0.258 0.457 0.667 0.556 CB 1.044 18 residues pruned to eliminate duplicates Z: 6 4.265 1.587 0.551 0.679 1.000 1.000 CB 0.658 6 residues pruned to eliminate duplicates Z: 6 3.492 1.456 0.427 0.315 0.800 0.600 CB 1.152 Z: 9 5.701 1.620 0.663 0.328 0.875 0.625 CB 1.033 8 residues pruned to eliminate duplicates Z: 7 4.274 1.714 0.656 0.478 0.667 0.667 CB 0.943 7 residues pruned to eliminate duplicates Z: 9 4.536 1.440 0.360 0.374 0.875 0.500 CB 1.070 Z: 6 2.525 1.249 0.167 0.619 0.800 0.800 CB 0.865 6 residues pruned to eliminate duplicates Z: 21 6.257 1.549 0.389 0.240 0.800 0.400 CB 1.099 10 residues pruned to eliminate duplicates Z: 6 5.616 1.657 0.602 0.607 0.800 0.600 CB 1.069 6 residues pruned to eliminate duplicates 6 1.564 1.165 0.389 0.384 0.600 0.400 CB 0.815 ? Z: 6 5.233 1.744 0.324 0.533 1.000 0.600 CB 0.981 6 residues pruned to eliminate duplicates Z: 17 12.782 1.799 0.662 0.478 0.938 0.562 CB 1.166 17 residues pruned to eliminate duplicates Z: 7 5.737 1.420 0.377 0.702 1.000 0.333 O 0.997 184 residues left after pruning, divided into chains as follows: A: 7 B: 30 C: 36 D: 13 E: 15 F: 7 G: 21 H: 22 I: 9 J: 6 K: 18 CC for partial structure against native data = 29.52 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.611, Connect. = 0.670 for dens.mod. cycle 1 = 0.300, Contrast = 0.725, Connect. = 0.706 for dens.mod. cycle 2 = 0.300, Contrast = 0.849, Connect. = 0.733 for dens.mod. cycle 3 = 0.300, Contrast = 0.867, Connect. = 0.736 for dens.mod. cycle 4 = 0.300, Contrast = 0.880, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.880, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.884, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.884, Connect. = 0.740 for dens.mod. cycle 8 = 0.300, Contrast = 0.885, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.885, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 899 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 209 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 10.312 1.767 0.689 0.487 0.909 0.545 N 1.161 B: 10 9.346 1.865 0.686 0.328 0.889 0.333 N 1.346 11 residues pruned to eliminate duplicates C: 7 13.369 1.846 0.506 0.868 1.000 1.000 CB 1.434 D: 8 12.101 1.790 0.266 0.860 1.000 1.000 CA 1.484 E: 7 17.396 1.859 0.771 0.872 1.000 0.833 CB 1.573 7 residues pruned to eliminate duplicates F: 26 18.501 1.972 0.798 0.455 0.880 0.600 CB 1.242 G: 21 14.589 1.909 0.626 0.506 0.950 0.550 CB 1.100 9 residues pruned to eliminate duplicates H: 10 10.934 1.823 0.756 0.642 0.778 0.556 N 1.282 11 residues pruned to eliminate duplicates I: 11 14.893 1.980 0.694 0.714 1.000 0.900 CB 1.156 J: 8 16.282 1.853 0.622 0.848 1.000 0.857 CB 1.519 8 residues pruned to eliminate duplicates K: 10 7.707 1.800 0.715 0.477 0.778 0.556 CB 1.095 L: 9 10.825 1.862 0.468 0.615 1.000 0.750 CB 1.256 M: 7 5.466 1.680 0.566 0.385 0.833 0.667 N 1.150 N: 8 8.139 1.774 0.932 0.573 0.857 0.714 CB 0.976 8 residues pruned to eliminate duplicates O: 7 3.408 1.972 0.324 0.176 0.833 0.333 CB 0.946 P: 7 9.014 1.986 0.253 0.806 1.000 1.000 CB 1.133 7 residues pruned to eliminate duplicates Q: 6 2.653 1.284 0.122 0.838 0.800 0.600 CB 0.770 R: 6 3.134 1.773 0.011 0.567 1.000 0.600 CB 0.733 S: 12 9.531 1.783 0.563 0.519 0.909 0.545 CB 1.114 12 residues pruned to eliminate duplicates T: 14 10.013 1.898 0.429 0.399 0.769 0.538 CB 1.481 U: 7 5.254 1.594 0.156 0.666 0.833 0.833 CB 1.197 V: 8 12.902 1.797 0.369 0.848 1.000 0.857 N 1.471 8 residues pruned to eliminate duplicates W: 10 4.993 1.951 0.096 0.483 0.889 0.556 CB 0.891 7 residues pruned to eliminate duplicates X: 11 14.682 1.727 0.578 0.652 1.000 0.600 CB 1.479 10 residues pruned to eliminate duplicates Y: 11 11.360 1.921 0.662 0.505 0.900 0.700 CB 1.243 Z: 7 4.517 2.000 0.453 0.469 0.667 0.500 CB 0.982 Z: 11 7.838 1.743 0.505 0.540 0.900 0.700 CB 1.009 Z: 7 11.975 1.860 0.604 0.701 1.000 0.833 N 1.365 Z: 8 4.819 1.676 0.258 0.395 0.857 0.571 CB 1.126 Z: 10 6.679 1.716 0.456 0.471 0.889 0.667 CB 1.033 Z: 34 12.977 1.790 0.502 0.379 0.848 0.424 CB 1.127 25 residues pruned to eliminate duplicates Z: 6 5.121 1.778 0.426 0.494 0.800 0.600 N 1.136 Z: 9 9.801 1.839 0.641 0.615 1.000 0.875 CB 1.030 14 residues pruned to eliminate duplicates Z: 8 21.585 1.890 0.941 0.894 1.000 0.857 CB 1.595 8 residues pruned to eliminate duplicates Z: 9 8.815 1.978 0.311 0.698 0.875 0.750 CB 1.147 8 residues pruned to eliminate duplicates Z: 10 9.219 1.714 0.507 0.640 0.889 0.667 CB 1.175 10 residues pruned to eliminate duplicates Z: 8 2.481 1.875 -0.077 0.408 0.857 0.429 CB 0.696 8 residues pruned to eliminate duplicates Z: 11 8.470 1.639 0.644 0.517 0.900 0.500 CB 1.086 Z: 15 8.662 1.785 0.439 0.449 0.786 0.500 N 1.210 9 residues pruned to eliminate duplicates Z: 9 9.028 2.048 0.337 0.621 0.750 0.375 CB 1.387 15 residues pruned to eliminate duplicates Z: 6 2.781 1.702 0.268 0.517 0.600 0.600 CB 0.944 Z: 8 16.541 1.802 0.934 0.863 1.000 0.857 N 1.316 8 residues pruned to eliminate duplicates Z: 13 14.043 1.772 0.613 0.656 0.917 0.750 CB 1.339 11 residues pruned to eliminate duplicates Z: 19 14.518 1.793 1.017 0.412 0.889 0.611 CB 1.166 20 residues pruned to eliminate duplicates Z: 8 9.866 1.823 0.963 0.466 0.857 0.571 CB 1.258 8 residues pruned to eliminate duplicates Z: 27 19.313 1.987 0.784 0.462 0.923 0.654 CB 1.204 10 residues pruned to eliminate duplicates Z: 7 7.690 1.872 0.585 0.607 1.000 0.667 CB 0.956 Z: 6 3.391 1.761 -0.136 0.584 0.800 0.600 N 1.149 Z: 9 6.249 1.693 0.164 0.534 0.875 0.625 CB 1.240 Z: 13 12.712 1.844 0.417 0.690 0.917 0.833 CB 1.287 13 residues pruned to eliminate duplicates Z: 16 5.680 1.502 0.419 0.407 0.667 0.467 CB 1.137 16 residues pruned to eliminate duplicates Z: 12 11.526 1.927 0.610 0.473 1.000 0.545 CB 1.151 12 residues pruned to eliminate duplicates Z: 12 9.411 1.956 0.263 0.590 0.909 0.636 CB 1.159 10 residues pruned to eliminate duplicates Z: 6 4.021 1.695 0.798 0.488 0.600 0.600 N 0.996 Z: 9 11.010 1.810 0.772 0.636 1.000 0.750 CB 1.068 11 residues pruned to eliminate duplicates Z: 6 11.209 1.907 0.560 0.561 1.000 0.800 CA 1.588 6 residues pruned to eliminate duplicates Z: 26 16.851 1.937 0.663 0.475 0.920 0.600 CB 1.167 26 residues pruned to eliminate duplicates Z: 6 3.658 1.694 0.147 0.524 1.000 0.400 CB 0.823 Z: 8 8.566 1.668 0.900 0.660 0.857 0.714 CB 1.028 8 residues pruned to eliminate duplicates Z: 16 8.184 1.637 0.528 0.332 0.867 0.267 CB 1.171 Z: 19 15.390 1.908 0.778 0.461 0.889 0.611 CB 1.251 19 residues pruned to eliminate duplicates Z: 13 14.909 1.874 0.629 0.695 0.917 0.833 CB 1.287 13 residues pruned to eliminate duplicates Z: 26 17.143 1.882 0.825 0.453 0.880 0.600 CB 1.190 25 residues pruned to eliminate duplicates Z: 12 6.545 1.638 0.805 0.507 0.545 0.455 CB 1.214 8 residues pruned to eliminate duplicates Z: 11 10.581 1.827 0.550 0.501 0.900 0.600 N 1.312 11 residues pruned to eliminate duplicates Z: 8 5.186 1.421 0.314 0.495 1.000 0.429 CB 1.055 Z: 12 12.163 1.955 0.273 0.567 1.000 0.727 CB 1.381 12 residues pruned to eliminate duplicates Z: 8 8.547 1.717 0.768 0.546 0.857 0.571 N 1.187 8 residues pruned to eliminate duplicates Z: 10 7.673 1.556 0.363 0.705 0.778 0.556 O 1.287 10 residues pruned to eliminate duplicates Z: 11 7.317 1.632 0.664 0.475 0.900 0.700 CB 0.971 9 residues pruned to eliminate duplicates Z: 10 9.194 1.766 0.477 0.471 0.889 0.556 CB 1.362 10 residues pruned to eliminate duplicates Z: 12 10.621 1.876 0.549 0.514 0.909 0.818 CB 1.196 12 residues pruned to eliminate duplicates Z: 18 9.288 1.819 0.746 0.371 0.882 0.412 CB 0.923 18 residues pruned to eliminate duplicates Z: 23 8.324 1.862 0.456 0.366 0.682 0.455 CB 1.108 20 residues pruned to eliminate duplicates Z: 6 5.299 1.763 0.552 0.801 1.000 0.600 CB 0.666 Z: 22 9.981 1.854 0.577 0.462 0.762 0.524 CB 1.016 22 residues pruned to eliminate duplicates Z: 27 14.541 1.832 0.740 0.451 0.885 0.692 CB 1.063 27 residues pruned to eliminate duplicates Z: 20 12.856 1.968 0.747 0.456 0.842 0.632 CB 1.065 20 residues pruned to eliminate duplicates Z: 12 14.254 1.917 0.527 0.691 1.000 0.727 CB 1.232 11 residues pruned to eliminate duplicates Z: 14 10.187 1.795 0.448 0.534 0.846 0.692 CB 1.243 14 residues pruned to eliminate duplicates Z: 6 5.271 1.813 0.356 0.599 0.800 0.600 CB 1.090 6 residues pruned to eliminate duplicates Z: 12 9.105 1.882 0.171 0.683 0.909 0.727 CB 1.158 12 residues pruned to eliminate duplicates Z: 7 3.666 1.511 0.626 0.547 0.833 0.667 CB 0.698 7 residues pruned to eliminate duplicates Z: 25 12.684 1.928 0.480 0.381 0.875 0.583 CB 1.177 25 residues pruned to eliminate duplicates Z: 6 2.538 1.748 0.232 0.180 1.000 0.600 CB 0.775 Z: 7 4.271 1.382 0.547 0.466 1.000 0.833 CB 0.845 Z: 6 4.254 1.756 0.106 0.517 0.800 0.600 CB 1.204 6 residues pruned to eliminate duplicates Z: 8 4.129 1.677 0.363 0.511 0.857 0.571 CB 0.788 Z: 7 2.044 1.375 0.157 0.350 1.000 0.500 CB 0.617 Z: 13 11.527 1.941 0.128 0.618 1.000 0.500 CB 1.359 13 residues pruned to eliminate duplicates Z: 12 4.435 1.531 0.384 0.183 0.727 0.182 N 1.271 7 residues pruned to eliminate duplicates Z: 13 9.385 1.809 0.402 0.589 0.833 0.667 CB 1.177 13 residues pruned to eliminate duplicates Z: 6 4.814 1.901 0.648 0.590 0.800 0.600 CB 0.788 6 residues pruned to eliminate duplicates Z: 11 5.056 1.573 0.665 0.381 0.800 0.600 CB 0.866 11 residues pruned to eliminate duplicates Z: 6 2.854 1.755 0.173 0.559 0.800 0.600 CB 0.732 5 residues pruned to eliminate duplicates Z: 9 8.592 1.777 0.702 0.536 1.000 0.500 CB 0.970 9 residues pruned to eliminate duplicates Z: 8 2.444 1.672 0.251 0.206 0.571 0.429 CB 1.095 8 residues pruned to eliminate duplicates Z: 15 4.721 1.415 0.509 0.198 0.786 0.357 N 1.077 Z: 8 3.470 1.694 0.095 0.432 0.857 0.429 CB 0.885 Z: 13 8.404 1.782 0.827 0.468 0.667 0.500 CB 1.155 28 residues pruned to eliminate duplicates Z: 10 5.095 1.418 0.488 0.501 0.778 0.444 CA 1.033 Z: 12 5.317 1.667 0.472 0.389 0.727 0.727 CB 1.010 12 residues pruned to eliminate duplicates Z: 7 6.611 1.554 0.144 0.658 1.000 1.000 CB 1.311 7 residues pruned to eliminate duplicates Z: 7 6.678 1.793 0.830 0.522 0.833 0.833 CB 0.976 7 residues pruned to eliminate duplicates Z: 8 3.610 1.470 0.397 0.395 0.857 0.571 CB 0.866 Z: 9 5.277 1.511 0.131 0.568 0.875 0.500 CB 1.168 Z: 6 4.012 1.582 1.242 0.633 0.800 0.400 CB 0.558 Z: 6 3.390 1.654 0.660 0.489 0.800 0.400 CB 0.698 Z: 6 3.665 1.296 0.532 0.628 0.800 0.600 CA 0.915 Z: 7 4.460 1.720 0.594 0.222 0.667 0.667 CB 1.379 Z: 8 2.894 1.567 0.207 0.277 0.857 0.571 O 0.869 Z: 11 8.844 1.644 0.400 0.596 0.900 0.800 CB 1.232 11 residues pruned to eliminate duplicates Z: 12 8.904 1.667 0.163 0.580 1.000 0.455 CB 1.281 12 residues pruned to eliminate duplicates Z: 7 3.348 1.818 0.492 0.663 0.833 0.667 CB 0.520 Using tripeptides from previous cycle as seeds Z: 8 8.570 1.767 0.586 0.613 1.000 0.714 CB 1.038 7 residues pruned to eliminate duplicates Z: 6 3.699 1.527 0.395 0.188 1.000 0.400 CA 1.128 12 residues pruned to eliminate duplicates Z: 6 4.506 1.518 0.794 0.324 0.800 0.400 N 1.122 6 residues pruned to eliminate duplicates Z: 27 14.079 1.822 0.708 0.317 0.808 0.538 CB 1.344 20 residues pruned to eliminate duplicates Z: 6 5.604 1.634 0.938 0.435 1.000 0.600 CA 0.846 6 residues pruned to eliminate duplicates Z: 19 11.356 1.905 0.591 0.342 0.833 0.500 CB 1.258 19 residues pruned to eliminate duplicates Z: 31 17.229 1.883 0.771 0.428 0.833 0.600 CB 1.220 31 residues pruned to eliminate duplicates Z: 12 11.407 2.012 0.711 0.417 0.818 0.636 CB 1.332 12 residues pruned to eliminate duplicates Z: 36 17.461 1.838 0.708 0.426 0.857 0.571 CB 1.185 41 residues pruned to eliminate duplicates Z: 6 5.306 1.676 0.869 0.278 0.800 0.400 N 1.217 Z: 6 9.649 1.800 0.871 0.482 1.000 0.800 N 1.305 13 residues pruned to eliminate duplicates Z: 6 6.055 1.702 0.385 0.484 0.800 0.400 C 1.459 5 residues pruned to eliminate duplicates Z: 7 6.655 1.532 0.953 0.418 0.833 0.667 CA 1.187 7 residues pruned to eliminate duplicates Z: 25 22.795 2.008 0.928 0.476 0.958 0.625 CB 1.285 26 residues pruned to eliminate duplicates Z: 6 3.622 1.301 0.443 0.311 1.000 0.800 CA 1.064 6 residues pruned to eliminate duplicates Z: 26 18.240 1.985 0.911 0.467 0.880 0.640 CB 1.129 26 residues pruned to eliminate duplicates Z: 26 16.284 1.972 0.755 0.425 0.880 0.560 CB 1.156 38 residues pruned to eliminate duplicates Z: 26 17.908 1.971 0.877 0.409 0.920 0.640 CB 1.158 26 residues pruned to eliminate duplicates Z: 26 15.820 1.971 0.573 0.451 0.880 0.600 CB 1.219 26 residues pruned to eliminate duplicates Z: 25 17.526 2.004 0.845 0.482 0.833 0.625 CB 1.182 25 residues pruned to eliminate duplicates Z: 37 14.802 1.870 0.554 0.398 0.833 0.611 CB 1.134 37 residues pruned to eliminate duplicates Z: 26 18.985 1.959 0.769 0.457 0.920 0.640 CB 1.244 26 residues pruned to eliminate duplicates Z: 25 18.432 2.016 0.701 0.451 0.917 0.625 CB 1.259 25 residues pruned to eliminate duplicates Z: 6 2.526 1.265 0.689 0.467 1.000 0.600 N 0.546 6 residues pruned to eliminate duplicates Z: 26 16.813 1.950 0.648 0.448 0.920 0.680 CB 1.200 26 residues pruned to eliminate duplicates Z: 12 6.759 1.886 0.418 0.477 0.727 0.364 CB 1.072 12 residues pruned to eliminate duplicates Z: 27 14.526 1.925 0.501 0.390 0.923 0.500 CB 1.200 27 residues pruned to eliminate duplicates Z: 24 13.768 1.912 0.549 0.370 0.913 0.565 CB 1.221 24 residues pruned to eliminate duplicates Z: 38 18.277 1.882 0.651 0.439 0.838 0.595 CB 1.229 44 residues pruned to eliminate duplicates Z: 7 4.120 1.440 0.892 0.292 0.833 0.500 N 0.935 7 residues pruned to eliminate duplicates Z: 11 7.770 1.789 0.423 0.405 0.900 0.500 CB 1.185 11 residues pruned to eliminate duplicates Z: 9 5.995 1.782 0.269 0.395 0.750 0.375 CB 1.397 9 residues pruned to eliminate duplicates Z: 12 14.493 1.747 0.595 0.647 1.000 0.727 CB 1.367 12 residues pruned to eliminate duplicates Z: 17 10.918 1.594 0.544 0.507 0.875 0.562 CB 1.259 12 residues pruned to eliminate duplicates Z: 6 3.401 1.201 0.948 0.221 1.000 0.200 O 0.901 Z: 6 3.131 1.470 0.385 0.360 1.000 0.400 N 0.800 12 residues pruned to eliminate duplicates Z: 12 14.542 1.972 0.523 0.622 1.000 0.727 CB 1.300 12 residues pruned to eliminate duplicates Z: 6 2.286 1.678 0.056 0.485 0.800 0.800 CB 0.732 Z: 12 15.181 1.967 0.712 0.597 0.909 0.727 CB 1.363 18 residues pruned to eliminate duplicates Z: 6 2.936 1.472 0.473 0.288 0.800 0.600 N 0.960 6 residues pruned to eliminate duplicates Z: 7 7.971 1.817 0.485 0.462 1.000 0.833 CB 1.254 10 residues pruned to eliminate duplicates Z: 6 4.504 2.067 0.005 0.524 0.800 0.800 CB 1.184 6 residues pruned to eliminate duplicates Z: 16 6.259 2.000 0.273 0.308 0.733 0.333 CB 1.071 16 residues pruned to eliminate duplicates Z: 15 7.376 1.996 0.391 0.370 0.786 0.500 CB 1.038 15 residues pruned to eliminate duplicates Z: 21 9.722 1.912 0.528 0.314 0.900 0.400 CB 1.015 21 residues pruned to eliminate duplicates Z: 11 3.342 1.937 0.100 0.257 0.800 0.400 CB 0.819 11 residues pruned to eliminate duplicates Z: 16 12.697 1.807 0.831 0.478 1.000 0.533 CB 1.013 16 residues pruned to eliminate duplicates Z: 17 9.744 1.941 0.351 0.423 0.938 0.562 CB 1.073 17 residues pruned to eliminate duplicates Z: 18 8.857 1.815 0.776 0.317 0.765 0.235 CB 1.067 18 residues pruned to eliminate duplicates Z: 14 8.760 1.880 0.546 0.282 0.846 0.385 CB 1.264 14 residues pruned to eliminate duplicates Z: 25 13.971 1.913 0.724 0.343 0.917 0.542 CB 1.119 25 residues pruned to eliminate duplicates Z: 9 8.403 1.751 1.001 0.505 0.750 0.500 N 1.124 9 residues pruned to eliminate duplicates Z: 9 9.756 1.684 0.899 0.609 0.875 0.750 CB 1.112 9 residues pruned to eliminate duplicates Z: 23 13.525 1.790 0.568 0.515 1.000 0.545 CB 1.012 23 residues pruned to eliminate duplicates Z: 8 11.301 1.784 0.914 0.701 0.857 0.571 CB 1.215 8 residues pruned to eliminate duplicates Z: 24 13.972 1.933 0.540 0.425 0.870 0.522 CB 1.216 24 residues pruned to eliminate duplicates Z: 19 14.829 1.916 0.450 0.568 0.944 0.667 CB 1.247 19 residues pruned to eliminate duplicates Z: 21 11.981 1.892 0.558 0.529 0.850 0.650 CB 1.039 21 residues pruned to eliminate duplicates Z: 23 11.896 1.808 0.490 0.512 0.909 0.636 CB 1.023 23 residues pruned to eliminate duplicates Z: 11 6.149 1.826 0.494 0.530 0.800 0.800 CB 0.865 11 residues pruned to eliminate duplicates Z: 23 9.443 1.853 0.281 0.468 0.864 0.727 CB 1.014 23 residues pruned to eliminate duplicates Z: 26 9.996 1.828 0.425 0.414 0.880 0.520 CB 0.955 26 residues pruned to eliminate duplicates Z: 21 13.185 1.905 0.594 0.559 0.900 0.800 CB 1.018 21 residues pruned to eliminate duplicates Z: 26 10.574 1.821 0.393 0.511 0.840 0.600 CB 0.981 26 residues pruned to eliminate duplicates Z: 11 6.287 1.815 0.211 0.545 1.000 0.400 CB 0.866 11 residues pruned to eliminate duplicates Z: 12 12.588 1.881 0.681 0.559 0.909 0.636 CB 1.247 12 residues pruned to eliminate duplicates Z: 22 9.543 1.825 0.487 0.384 0.810 0.524 CB 1.073 22 residues pruned to eliminate duplicates Z: 22 10.730 1.872 0.556 0.518 0.857 0.619 CB 0.921 22 residues pruned to eliminate duplicates Z: 20 11.529 1.926 0.524 0.516 0.895 0.684 CB 0.991 20 residues pruned to eliminate duplicates Z: 19 13.712 1.887 0.606 0.533 0.889 0.556 CB 1.162 19 residues pruned to eliminate duplicates Z: 15 10.692 1.815 0.623 0.472 0.857 0.571 CB 1.164 15 residues pruned to eliminate duplicates Z: 17 13.558 1.946 0.614 0.592 0.875 0.688 CB 1.129 17 residues pruned to eliminate duplicates Z: 30 16.115 1.790 0.759 0.450 0.897 0.552 CB 1.116 30 residues pruned to eliminate duplicates Z: 21 7.904 1.688 0.565 0.433 0.800 0.500 CB 0.896 21 residues pruned to eliminate duplicates Z: 28 12.422 1.754 0.576 0.465 0.815 0.481 CB 1.100 28 residues pruned to eliminate duplicates Z: 23 7.817 1.807 0.397 0.378 0.773 0.409 CB 0.973 29 residues pruned to eliminate duplicates Z: 8 5.548 1.472 0.844 0.513 0.857 0.571 N 0.890 8 residues pruned to eliminate duplicates Z: 14 11.376 1.838 0.731 0.473 0.923 0.692 CB 1.104 14 residues pruned to eliminate duplicates Z: 22 11.279 1.854 0.707 0.344 0.762 0.429 CB 1.210 22 residues pruned to eliminate duplicates Z: 15 4.229 1.801 0.408 0.261 0.786 0.500 CB 0.745 15 residues pruned to eliminate duplicates Z: 11 9.109 1.940 0.577 0.372 1.000 0.700 CB 1.080 11 residues pruned to eliminate duplicates Z: 12 8.597 1.906 0.420 0.458 1.000 0.727 CB 0.999 12 residues pruned to eliminate duplicates Z: 22 9.511 1.837 0.226 0.372 0.857 0.429 CB 1.234 22 residues pruned to eliminate duplicates Z: 21 10.983 1.932 0.455 0.366 0.800 0.500 CB 1.261 21 residues pruned to eliminate duplicates Z: 23 12.644 1.839 0.617 0.371 0.909 0.545 CB 1.145 27 residues pruned to eliminate duplicates Z: 9 11.395 1.738 0.944 0.634 0.875 0.375 N 1.201 8 residues pruned to eliminate duplicates Z: 9 13.770 1.744 1.004 0.618 0.875 0.750 N 1.424 9 residues pruned to eliminate duplicates Z: 7 13.087 2.028 0.926 0.552 0.833 0.500 CB 1.561 7 residues pruned to eliminate duplicates Z: 13 8.496 1.695 0.876 0.331 0.750 0.500 CB 1.238 13 residues pruned to eliminate duplicates Z: 17 11.269 1.652 0.778 0.433 0.875 0.375 CB 1.175 17 residues pruned to eliminate duplicates Z: 15 9.618 1.743 0.766 0.462 0.786 0.500 CB 1.104 15 residues pruned to eliminate duplicates Z: 20 9.634 1.830 0.631 0.341 0.737 0.421 CB 1.195 20 residues pruned to eliminate duplicates Z: 13 10.290 1.823 0.810 0.448 0.750 0.500 CB 1.266 13 residues pruned to eliminate duplicates Z: 9 6.983 1.665 0.369 0.489 1.000 0.625 CB 1.096 9 residues pruned to eliminate duplicates Z: 9 8.294 1.677 0.684 0.566 1.000 0.750 CB 0.973 9 residues pruned to eliminate duplicates Z: 10 7.793 1.704 0.692 0.517 0.889 0.778 CB 0.997 12 residues pruned to eliminate duplicates Z: 6 4.511 1.349 0.402 0.495 1.000 0.600 N 1.072 Z: 6 2.572 1.633 0.214 0.501 1.000 0.600 CB 0.580 6 residues pruned to eliminate duplicates Z: 15 11.386 1.859 0.483 0.564 0.857 0.571 CB 1.210 19 residues pruned to eliminate duplicates Z: 7 2.550 1.307 1.237 0.195 0.833 0.333 CA 0.615 7 residues pruned to eliminate duplicates Z: 10 15.178 1.884 0.828 0.583 0.889 0.778 CB 1.526 10 residues pruned to eliminate duplicates Z: 14 9.890 1.778 0.522 0.464 0.769 0.385 CB 1.366 14 residues pruned to eliminate duplicates Z: 14 9.869 1.866 0.672 0.417 0.846 0.538 CB 1.131 11 residues pruned to eliminate duplicates 194 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 50 D: 42 E: 14 F: 25 G: 9 H: 40 CC for partial structure against native data = 30.72 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.622, Connect. = 0.672 for dens.mod. cycle 1 = 0.300, Contrast = 0.715, Connect. = 0.701 for dens.mod. cycle 2 = 0.300, Contrast = 0.837, Connect. = 0.731 for dens.mod. cycle 3 = 0.300, Contrast = 0.854, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.863, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.865, Connect. = 0.737 for dens.mod. cycle 6 = 0.300, Contrast = 0.866, Connect. = 0.738 for dens.mod. cycle 7 = 0.300, Contrast = 0.866, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.866, Connect. = 0.741 for dens.mod. cycle 9 = 0.300, Contrast = 0.865, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 928 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 211 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 12.946 1.879 0.507 0.815 1.000 0.857 CB 1.314 B: 10 14.847 1.736 0.800 0.759 0.889 0.667 CB 1.415 8 residues pruned to eliminate duplicates C: 10 15.057 2.029 0.704 0.613 1.000 0.778 CB 1.304 D: 13 8.649 1.604 0.563 0.373 0.833 0.417 CB 1.370 E: 7 7.770 1.827 0.406 0.620 0.833 0.667 CB 1.322 F: 8 19.816 1.966 0.779 0.868 1.000 0.714 N 1.566 9 residues pruned to eliminate duplicates G: 7 8.782 1.841 0.222 0.809 1.000 0.833 CB 1.217 H: 8 8.170 1.894 0.367 0.518 0.857 0.714 CB 1.367 8 residues pruned to eliminate duplicates I: 11 12.067 1.609 1.010 0.743 0.800 0.800 N 1.187 7 residues pruned to eliminate duplicates J: 34 18.390 1.806 0.730 0.465 0.879 0.727 CB 1.208 K: 8 11.037 1.863 0.216 0.817 1.000 0.857 N 1.398 8 residues pruned to eliminate duplicates L: 8 6.633 1.682 0.704 0.268 0.857 0.429 CA 1.329 M: 21 12.524 1.749 0.804 0.392 0.850 0.450 CB 1.171 12 residues pruned to eliminate duplicates N: 16 11.223 1.941 0.741 0.494 0.933 0.533 CB 0.924 16 residues pruned to eliminate duplicates O: 10 11.960 1.570 0.847 0.814 0.889 0.556 N 1.177 10 residues pruned to eliminate duplicates P: 8 10.741 1.938 0.455 0.564 1.000 0.429 CB 1.353 Q: 25 16.543 1.935 0.620 0.496 0.917 0.583 CB 1.180 21 residues pruned to eliminate duplicates R: 10 8.470 1.687 0.331 0.817 1.000 0.556 CB 0.955 S: 14 6.706 1.807 0.577 0.281 0.846 0.538 CB 0.988 9 residues pruned to eliminate duplicates T: 8 11.226 1.760 0.733 0.745 0.857 0.714 CB 1.304 8 residues pruned to eliminate duplicates U: 10 12.243 1.684 0.678 0.694 0.889 0.667 CB 1.361 11 residues pruned to eliminate duplicates V: 10 11.811 1.951 0.642 0.502 1.000 0.556 CB 1.225 7 residues pruned to eliminate duplicates W: 18 11.756 1.890 0.640 0.424 0.882 0.588 CB 1.128 18 residues pruned to eliminate duplicates X: 11 6.109 1.392 0.769 0.495 0.800 0.400 O 0.985 Y: 7 5.154 1.762 0.181 0.543 1.000 0.333 CB 0.970 Z: 19 14.737 1.860 0.608 0.473 0.944 0.667 CB 1.263 8 residues pruned to eliminate duplicates Z: 9 17.378 1.731 0.823 0.846 1.000 0.500 N 1.446 10 residues pruned to eliminate duplicates Z: 18 10.717 1.974 0.501 0.456 0.824 0.588 CB 1.114 9 residues pruned to eliminate duplicates Z: 10 6.683 1.732 0.106 0.525 0.889 0.444 N 1.277 10 residues pruned to eliminate duplicates Z: 13 9.714 1.879 0.446 0.350 0.917 0.583 CB 1.325 13 residues pruned to eliminate duplicates Z: 19 15.314 1.921 0.630 0.374 0.944 0.556 CB 1.396 20 residues pruned to eliminate duplicates Z: 25 10.161 1.860 0.402 0.339 0.875 0.458 CB 1.084 27 residues pruned to eliminate duplicates Z: 9 6.017 1.911 0.044 0.412 1.000 0.750 CB 1.169 Z: 25 12.728 1.880 0.463 0.341 0.833 0.417 CB 1.349 25 residues pruned to eliminate duplicates Z: 16 8.653 1.722 0.201 0.406 0.933 0.533 CB 1.277 12 residues pruned to eliminate duplicates Z: 11 3.930 1.620 0.169 0.231 0.700 0.400 CB 1.283 Z: 8 7.022 1.846 0.457 0.561 0.857 0.571 CB 1.085 7 residues pruned to eliminate duplicates Z: 35 15.176 1.851 0.609 0.345 0.853 0.529 CB 1.213 26 residues pruned to eliminate duplicates Z: 16 12.692 1.804 0.905 0.401 0.867 0.667 CB 1.221 16 residues pruned to eliminate duplicates 8 1.460 1.822 0.068 0.214 0.571 0.429 CB 0.695 ? Z: 15 5.641 1.822 0.253 0.321 0.857 0.500 CB 0.939 15 residues pruned to eliminate duplicates Z: 23 14.749 1.853 0.774 0.470 0.818 0.545 CB 1.206 23 residues pruned to eliminate duplicates Z: 16 12.065 1.717 0.660 0.574 1.000 0.600 CB 1.018 15 residues pruned to eliminate duplicates Z: 8 3.493 1.515 0.253 0.426 0.714 0.571 O 1.052 Z: 9 3.534 1.786 0.041 0.440 0.875 0.500 CB 0.817 9 residues pruned to eliminate duplicates 6 0.828 1.800 0.156 0.510 0.800 0.400 CB 0.220 ? Z: 29 10.307 1.836 0.491 0.400 0.821 0.464 CB 0.963 29 residues pruned to eliminate duplicates Z: 7 8.664 1.795 0.331 0.691 1.000 0.833 N 1.243 7 residues pruned to eliminate duplicates Z: 17 8.664 1.652 0.408 0.460 0.875 0.500 CB 1.109 8 residues pruned to eliminate duplicates Z: 11 4.788 1.673 0.496 0.380 0.800 0.600 CB 0.859 Z: 8 9.138 1.944 0.502 0.627 0.857 0.714 CB 1.225 8 residues pruned to eliminate duplicates Z: 7 4.130 1.764 -0.060 0.666 1.000 0.833 CB 0.872 Z: 8 14.356 1.676 0.802 0.828 1.000 0.714 O 1.352 8 residues pruned to eliminate duplicates Z: 12 4.322 1.578 0.425 0.314 0.818 0.545 CB 0.870 Z: 21 11.040 1.814 0.414 0.439 0.850 0.550 CB 1.206 21 residues pruned to eliminate duplicates Z: 6 2.447 1.544 -0.114 0.511 1.000 0.600 CB 0.791 Z: 9 5.998 1.468 0.479 0.417 0.875 0.625 CA 1.218 Z: 7 3.054 1.600 0.835 0.605 0.667 0.667 CB 0.577 7 residues pruned to eliminate duplicates Z: 9 6.508 1.652 0.462 0.452 0.875 0.625 CB 1.143 Z: 9 6.585 1.731 0.776 0.474 0.750 0.625 CB 1.037 Z: 6 8.039 1.631 1.002 0.547 0.800 0.400 N 1.315 Z: 6 3.390 1.332 0.274 0.599 1.000 0.400 CB 0.813 Z: 9 3.585 1.733 0.451 0.321 0.625 0.500 CB 0.983 9 residues pruned to eliminate duplicates Z: 17 5.264 1.753 0.476 0.342 0.688 0.562 CB 0.878 17 residues pruned to eliminate duplicates Z: 7 4.988 1.748 0.363 0.310 0.833 0.500 N 1.267 7 residues pruned to eliminate duplicates Z: 24 20.567 1.964 0.842 0.444 0.957 0.565 CB 1.314 35 residues pruned to eliminate duplicates Z: 20 12.262 1.827 0.609 0.421 0.895 0.526 CB 1.161 42 residues pruned to eliminate duplicates Z: 11 5.542 1.768 0.385 0.431 0.600 0.500 CB 1.281 9 residues pruned to eliminate duplicates Z: 11 11.296 1.949 0.505 0.474 0.900 0.600 CB 1.390 11 residues pruned to eliminate duplicates Z: 7 5.055 1.873 0.121 0.471 0.833 0.667 CB 1.215 Z: 11 5.635 1.592 0.493 0.441 0.900 0.700 CB 0.885 Z: 8 3.988 1.497 0.611 0.352 0.714 0.429 CB 1.028 Z: 24 12.916 1.910 0.417 0.412 0.870 0.522 CB 1.255 24 residues pruned to eliminate duplicates Z: 19 10.213 1.908 0.605 0.302 0.778 0.333 CB 1.260 19 residues pruned to eliminate duplicates Z: 9 4.911 1.695 0.722 0.332 0.625 0.250 CB 1.144 Z: 13 11.748 1.959 0.670 0.310 0.833 0.583 CB 1.535 13 residues pruned to eliminate duplicates Z: 9 9.094 1.544 0.371 0.749 1.000 0.875 CA 1.216 9 residues pruned to eliminate duplicates Z: 9 8.855 1.866 0.465 0.475 1.000 0.750 CB 1.175 11 residues pruned to eliminate duplicates Z: 13 3.544 1.504 0.342 0.236 0.750 0.250 CB 0.919 Z: 9 16.021 1.766 0.985 0.758 1.000 0.500 N 1.284 9 residues pruned to eliminate duplicates Z: 10 8.442 1.604 0.668 0.617 0.778 0.556 CB 1.210 9 residues pruned to eliminate duplicates Z: 24 9.490 1.607 0.603 0.359 0.826 0.304 N 1.082 20 residues pruned to eliminate duplicates Z: 11 5.405 1.711 0.153 0.645 0.900 0.500 CB 0.841 10 residues pruned to eliminate duplicates Z: 6 5.649 1.677 0.545 0.449 1.000 0.800 CA 1.027 Z: 10 10.629 1.996 0.323 0.660 1.000 0.778 CB 1.156 9 residues pruned to eliminate duplicates Z: 6 6.159 1.799 0.745 0.443 0.800 0.800 CB 1.163 Z: 7 12.638 1.985 0.799 0.665 1.000 0.833 CB 1.241 7 residues pruned to eliminate duplicates Z: 9 11.527 1.867 0.888 0.588 1.000 0.750 CB 1.062 9 residues pruned to eliminate duplicates Z: 9 2.587 1.518 0.482 0.336 0.750 0.500 CB 0.648 Z: 9 9.899 1.817 0.568 0.552 0.875 0.500 CB 1.335 9 residues pruned to eliminate duplicates Z: 11 11.884 1.817 0.878 0.575 0.900 0.900 CB 1.139 11 residues pruned to eliminate duplicates Z: 9 11.980 1.784 0.758 0.769 1.000 0.750 CB 1.065 9 residues pruned to eliminate duplicates Z: 7 11.278 1.802 0.955 0.777 1.000 1.000 CB 1.024 Z: 6 4.989 1.384 0.534 0.494 1.000 0.600 CA 1.057 6 residues pruned to eliminate duplicates Z: 9 6.667 1.761 0.537 0.407 0.750 0.625 N 1.280 9 residues pruned to eliminate duplicates Z: 8 5.344 1.555 0.918 0.600 1.000 0.857 CB 0.616 Z: 11 10.023 1.565 0.649 0.626 0.900 0.500 CB 1.212 10 residues pruned to eliminate duplicates Z: 8 2.257 1.742 0.141 0.378 0.857 0.571 CB 0.571 Z: 11 3.908 1.799 0.089 0.297 0.800 0.500 CB 0.990 11 residues pruned to eliminate duplicates Z: 18 12.274 1.860 0.494 0.488 0.882 0.647 CB 1.229 18 residues pruned to eliminate duplicates Z: 6 3.727 1.255 0.380 0.636 1.000 0.600 O 0.847 Z: 7 9.273 1.576 0.603 0.800 1.000 0.833 CB 1.153 7 residues pruned to eliminate duplicates 7 1.429 1.492 0.529 0.254 0.833 0.500 CB 0.407 ? Z: 10 5.713 1.542 0.667 0.493 0.889 0.556 CB 0.840 Z: 18 12.062 1.967 0.452 0.481 0.882 0.471 CB 1.183 18 residues pruned to eliminate duplicates Z: 9 3.101 1.602 0.213 0.518 0.750 0.625 N 0.739 9 residues pruned to eliminate duplicates Z: 20 14.329 1.871 0.577 0.512 0.842 0.526 CB 1.308 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 3.141 1.483 0.520 0.414 0.714 0.571 CB 0.807 5 residues pruned to eliminate duplicates Z: 7 4.644 1.684 0.482 0.521 0.833 0.667 CB 0.893 5 residues pruned to eliminate duplicates Z: 6 2.799 1.614 0.262 0.261 0.800 0.400 CB 1.009 6 residues pruned to eliminate duplicates Z: 8 8.960 1.789 0.531 0.574 1.000 0.857 CB 1.151 15 residues pruned to eliminate duplicates Z: 9 15.393 1.841 0.563 0.758 1.000 0.750 N 1.504 9 residues pruned to eliminate duplicates Z: 9 17.542 1.793 0.733 0.718 1.000 0.500 O 1.638 9 residues pruned to eliminate duplicates Z: 18 12.116 1.937 0.592 0.526 0.824 0.471 CB 1.128 18 residues pruned to eliminate duplicates Z: 8 13.561 1.947 0.739 0.745 0.857 0.714 CB 1.418 8 residues pruned to eliminate duplicates Z: 18 18.484 1.985 0.581 0.659 0.941 0.588 CB 1.309 20 residues pruned to eliminate duplicates Z: 12 14.130 1.785 0.750 0.650 0.818 0.455 N 1.450 12 residues pruned to eliminate duplicates Z: 11 17.919 2.051 0.858 0.506 0.900 0.600 CB 1.642 11 residues pruned to eliminate duplicates Z: 17 13.281 2.039 0.437 0.496 0.875 0.562 CB 1.300 17 residues pruned to eliminate duplicates Z: 16 7.986 1.936 0.499 0.341 0.733 0.467 CB 1.151 16 residues pruned to eliminate duplicates Z: 15 13.317 1.971 0.415 0.564 0.929 0.643 CB 1.292 15 residues pruned to eliminate duplicates Z: 19 14.130 1.972 0.450 0.541 0.944 0.611 CB 1.184 19 residues pruned to eliminate duplicates Z: 18 14.490 1.953 0.647 0.528 0.882 0.647 CB 1.204 18 residues pruned to eliminate duplicates Z: 12 11.857 1.852 0.717 0.529 0.909 0.727 CB 1.201 12 residues pruned to eliminate duplicates Z: 6 3.368 1.315 0.476 0.482 0.800 0.600 N 0.987 6 residues pruned to eliminate duplicates 6 1.591 1.606 -0.331 0.518 1.000 0.600 CB 0.651 ? Z: 16 11.016 1.596 0.455 0.514 0.933 0.533 CB 1.294 16 residues pruned to eliminate duplicates Z: 6 4.313 1.611 1.202 0.279 0.600 0.000 N 1.164 6 residues pruned to eliminate duplicates Z: 10 7.802 1.966 0.328 0.317 0.889 0.333 N 1.371 10 residues pruned to eliminate duplicates Z: 29 17.399 1.884 0.669 0.418 0.929 0.607 CB 1.227 29 residues pruned to eliminate duplicates Z: 9 6.711 1.898 0.427 0.326 0.875 0.375 N 1.212 9 residues pruned to eliminate duplicates Z: 19 16.974 1.943 0.905 0.418 0.889 0.556 CB 1.325 19 residues pruned to eliminate duplicates Z: 14 14.465 1.914 0.804 0.451 0.923 0.462 CA 1.323 14 residues pruned to eliminate duplicates Z: 19 17.626 1.893 0.893 0.429 0.944 0.389 CB 1.321 19 residues pruned to eliminate duplicates Z: 25 15.225 1.819 0.642 0.406 0.917 0.417 CB 1.253 25 residues pruned to eliminate duplicates Z: 19 16.469 1.938 0.766 0.392 0.944 0.500 CB 1.347 19 residues pruned to eliminate duplicates Z: 21 12.914 1.888 0.779 0.338 0.850 0.450 CB 1.206 21 residues pruned to eliminate duplicates Z: 20 14.418 1.897 0.705 0.360 0.895 0.632 CB 1.328 20 residues pruned to eliminate duplicates Z: 19 13.794 1.920 0.748 0.367 0.889 0.611 CB 1.258 19 residues pruned to eliminate duplicates Z: 23 17.528 1.828 0.814 0.435 0.909 0.636 CB 1.326 23 residues pruned to eliminate duplicates Z: 24 14.689 1.845 0.722 0.382 0.870 0.609 CB 1.256 24 residues pruned to eliminate duplicates Z: 21 15.059 1.871 0.857 0.414 0.900 0.700 CB 1.178 21 residues pruned to eliminate duplicates Z: 18 20.204 2.013 0.793 0.443 1.000 0.765 CB 1.439 18 residues pruned to eliminate duplicates Z: 18 13.154 1.909 0.654 0.409 0.882 0.647 CB 1.259 18 residues pruned to eliminate duplicates Z: 32 16.577 1.864 0.721 0.397 0.903 0.548 CB 1.146 32 residues pruned to eliminate duplicates Z: 6 11.845 2.103 0.636 0.609 1.000 0.800 CB 1.389 6 residues pruned to eliminate duplicates Z: 8 14.227 2.054 0.612 0.594 1.000 0.857 CB 1.485 8 residues pruned to eliminate duplicates Z: 11 10.275 1.920 0.536 0.591 0.900 0.600 CB 1.122 11 residues pruned to eliminate duplicates Z: 7 4.367 1.741 0.750 0.268 0.667 0.667 CB 1.142 7 residues pruned to eliminate duplicates Z: 46 21.018 1.819 0.665 0.421 0.867 0.644 CB 1.296 46 residues pruned to eliminate duplicates Z: 27 21.078 1.951 0.912 0.447 0.885 0.692 CB 1.322 27 residues pruned to eliminate duplicates Z: 32 16.530 1.863 0.616 0.422 0.871 0.516 CB 1.228 32 residues pruned to eliminate duplicates Z: 8 6.822 1.827 0.863 0.408 0.714 0.429 CB 1.167 8 residues pruned to eliminate duplicates Z: 7 3.486 1.639 0.554 0.392 0.667 0.500 CB 0.940 7 residues pruned to eliminate duplicates Z: 25 20.424 1.958 0.791 0.460 0.958 0.625 CB 1.292 24 residues pruned to eliminate duplicates Z: 8 3.762 1.663 0.360 0.343 0.714 0.286 N 1.044 8 residues pruned to eliminate duplicates Z: 27 15.228 1.874 0.727 0.392 0.885 0.538 CB 1.169 27 residues pruned to eliminate duplicates Z: 25 18.038 1.912 0.732 0.411 0.917 0.417 CB 1.331 26 residues pruned to eliminate duplicates Z: 6 2.162 1.303 0.772 0.275 0.800 0.800 CA 0.675 6 residues pruned to eliminate duplicates Z: 25 20.210 1.915 0.887 0.469 0.917 0.625 CB 1.285 25 residues pruned to eliminate duplicates Z: 6 4.189 1.288 0.533 0.472 1.000 0.600 N 0.977 6 residues pruned to eliminate duplicates Z: 9 7.692 1.753 0.778 0.492 0.750 0.500 CB 1.173 9 residues pruned to eliminate duplicates Z: 8 8.058 1.831 0.717 0.597 0.714 0.571 N 1.236 8 residues pruned to eliminate duplicates Z: 10 8.180 1.714 0.761 0.544 0.778 0.667 CB 1.112 11 residues pruned to eliminate duplicates Z: 8 2.310 1.188 0.574 0.298 0.714 0.429 CA 0.819 Z: 6 2.400 1.020 0.587 0.376 1.000 0.400 CA 0.758 5 residues pruned to eliminate duplicates Z: 7 3.104 1.416 0.386 0.338 0.833 0.167 CB 0.924 5 residues pruned to eliminate duplicates Z: 6 3.572 1.231 1.038 0.442 0.800 0.600 CB 0.845 6 residues pruned to eliminate duplicates Z: 19 11.731 1.813 0.605 0.465 0.889 0.500 CB 1.107 20 residues pruned to eliminate duplicates Z: 6 4.305 1.278 0.520 0.427 1.000 0.800 C 1.069 6 residues pruned to eliminate duplicates Z: 13 11.306 1.814 0.484 0.579 0.917 0.750 CB 1.225 13 residues pruned to eliminate duplicates Z: 12 11.463 1.791 0.535 0.583 0.909 0.727 CB 1.277 12 residues pruned to eliminate duplicates Z: 13 10.475 1.838 0.493 0.557 0.917 0.750 CB 1.137 13 residues pruned to eliminate duplicates Z: 10 8.795 1.836 0.518 0.459 0.889 0.333 CB 1.234 10 residues pruned to eliminate duplicates Z: 10 10.805 2.015 0.433 0.481 1.000 0.778 CB 1.272 10 residues pruned to eliminate duplicates Z: 13 9.450 1.842 0.565 0.401 0.917 0.583 CB 1.146 13 residues pruned to eliminate duplicates Z: 14 11.503 1.848 0.470 0.529 1.000 0.692 CB 1.141 14 residues pruned to eliminate duplicates 6 0.952 1.339 0.247 0.100 0.800 0.200 CB 0.531 ? Z: 7 6.810 1.728 0.534 0.444 0.833 0.333 CB 1.332 7 residues pruned to eliminate duplicates Z: 19 12.412 1.833 0.538 0.451 0.833 0.500 CB 1.309 19 residues pruned to eliminate duplicates Z: 17 13.969 1.989 0.647 0.432 0.875 0.562 CB 1.308 17 residues pruned to eliminate duplicates Z: 22 11.876 1.860 0.561 0.428 0.857 0.619 CB 1.122 22 residues pruned to eliminate duplicates Z: 28 15.473 1.912 0.621 0.373 0.852 0.556 CB 1.291 33 residues pruned to eliminate duplicates Z: 7 3.645 1.451 0.153 0.384 1.000 0.500 CB 1.006 7 residues pruned to eliminate duplicates Z: 10 7.849 1.802 0.430 0.470 1.000 0.444 CB 1.047 10 residues pruned to eliminate duplicates Z: 10 8.083 1.839 0.548 0.551 0.889 0.778 CB 1.013 10 residues pruned to eliminate duplicates Z: 10 8.296 1.780 0.738 0.532 1.000 0.778 CB 0.866 10 residues pruned to eliminate duplicates Z: 16 8.617 1.700 0.531 0.463 0.933 0.733 CB 0.951 15 residues pruned to eliminate duplicates Z: 6 3.011 1.340 0.837 0.321 0.800 0.200 CB 0.833 Z: 8 7.866 1.584 0.667 0.477 0.857 0.571 N 1.345 Z: 13 10.346 1.576 0.933 0.463 0.833 0.417 CB 1.222 10 residues pruned to eliminate duplicates Z: 8 13.817 1.911 0.703 0.719 0.857 0.857 CB 1.536 8 residues pruned to eliminate duplicates Z: 18 9.458 1.861 0.238 0.437 0.941 0.529 CB 1.129 17 residues pruned to eliminate duplicates Z: 9 17.805 1.830 1.074 0.877 0.875 0.625 N 1.377 11 residues pruned to eliminate duplicates Z: 9 10.905 1.627 0.549 0.810 1.000 0.750 N 1.168 9 residues pruned to eliminate duplicates Z: 10 9.113 1.839 0.780 0.447 0.667 0.556 N 1.471 10 residues pruned to eliminate duplicates Z: 11 8.145 1.819 0.367 0.498 0.800 0.500 CB 1.298 11 residues pruned to eliminate duplicates 178 residues left after pruning, divided into chains as follows: A: 10 B: 9 C: 54 D: 24 E: 18 F: 28 G: 35 CC for partial structure against native data = 29.60 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.625, Connect. = 0.664 for dens.mod. cycle 1 = 0.300, Contrast = 0.723, Connect. = 0.696 for dens.mod. cycle 2 = 0.300, Contrast = 0.843, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.857, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.865, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.863, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.862, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.859, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.857, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.855, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 926 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 210 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 6.559 2.036 0.159 0.357 0.750 0.625 CB 1.528 B: 17 8.689 1.853 0.424 0.392 0.875 0.625 CB 1.054 C: 9 11.769 1.585 0.463 0.832 1.000 0.750 N 1.347 D: 11 8.751 2.007 0.261 0.547 0.900 0.800 CB 1.161 15 residues pruned to eliminate duplicates E: 11 10.103 2.008 0.594 0.525 0.900 0.600 CB 1.082 11 residues pruned to eliminate duplicates F: 7 14.133 2.047 0.610 0.817 1.000 1.000 CA 1.329 G: 10 14.408 1.724 0.882 0.851 0.889 0.556 CA 1.232 8 residues pruned to eliminate duplicates H: 7 6.886 1.825 0.219 0.705 1.000 0.833 CB 1.049 I: 12 8.533 1.610 0.725 0.500 0.818 0.636 CB 1.133 J: 13 8.967 1.626 0.594 0.490 0.750 0.500 CB 1.346 11 residues pruned to eliminate duplicates K: 9 12.968 1.919 0.263 0.892 0.875 0.875 CB 1.553 9 residues pruned to eliminate duplicates L: 8 13.707 2.043 0.808 0.507 0.857 0.714 CB 1.625 M: 6 3.650 1.270 0.497 0.821 0.800 0.800 N 0.813 N: 9 10.071 1.883 0.666 0.446 0.875 0.500 CB 1.371 O: 34 18.037 1.874 0.559 0.453 0.939 0.485 CB 1.200 P: 7 12.742 1.854 0.426 0.757 1.000 1.000 O 1.566 7 residues pruned to eliminate duplicates Q: 8 15.552 1.905 0.844 0.773 0.857 0.571 CB 1.533 9 residues pruned to eliminate duplicates R: 9 11.158 1.776 0.803 0.615 0.875 0.750 N 1.264 10 residues pruned to eliminate duplicates S: 6 4.519 1.664 0.711 0.472 0.800 0.600 CB 0.913 T: 9 4.737 1.750 0.237 0.392 0.750 0.750 N 1.156 9 residues pruned to eliminate duplicates U: 7 10.703 1.792 0.614 0.786 1.000 0.667 CB 1.174 V: 18 8.316 1.650 0.268 0.533 0.882 0.471 CB 1.058 7 residues pruned to eliminate duplicates W: 11 8.122 1.776 0.475 0.630 0.900 0.800 CB 0.964 X: 10 4.607 1.785 0.473 0.471 0.667 0.444 CB 0.902 10 residues pruned to eliminate duplicates Y: 10 10.624 1.979 0.399 0.566 1.000 0.667 CB 1.200 9 residues pruned to eliminate duplicates Z: 8 6.546 2.035 0.064 0.617 0.857 0.571 CB 1.193 8 residues pruned to eliminate duplicates Z: 6 12.225 1.857 0.939 0.642 1.000 1.000 CA 1.330 Z: 20 11.007 1.908 0.547 0.368 0.789 0.421 CB 1.248 9 residues pruned to eliminate duplicates Z: 19 14.953 1.949 0.538 0.538 0.944 0.444 CB 1.200 9 residues pruned to eliminate duplicates Z: 25 20.236 1.976 0.779 0.487 0.958 0.667 CB 1.242 8 residues pruned to eliminate duplicates Z: 22 8.898 1.794 0.339 0.450 0.810 0.381 CB 1.051 12 residues pruned to eliminate duplicates Z: 41 14.792 1.828 0.407 0.409 0.900 0.525 CB 1.111 41 residues pruned to eliminate duplicates Z: 6 13.161 1.872 0.628 0.749 1.000 1.000 O 1.546 Z: 8 8.748 1.899 0.974 0.584 0.857 0.571 CB 0.949 Z: 12 10.262 1.539 0.581 0.791 0.909 0.818 CB 1.083 29 residues pruned to eliminate duplicates Z: 13 6.944 1.816 0.263 0.320 0.833 0.500 CB 1.279 13 residues pruned to eliminate duplicates Z: 7 14.706 1.892 1.074 0.570 1.000 0.833 CA 1.431 7 residues pruned to eliminate duplicates Z: 13 3.852 1.618 0.150 0.320 0.833 0.500 CB 0.875 Z: 8 7.158 1.441 1.000 0.450 0.857 0.286 CB 1.153 Z: 17 14.840 2.017 0.724 0.363 0.875 0.500 CB 1.412 17 residues pruned to eliminate duplicates Z: 7 3.977 1.590 0.829 0.334 0.667 0.500 N 1.004 7 residues pruned to eliminate duplicates Z: 8 15.061 1.819 0.565 0.805 1.000 0.714 CB 1.532 6 residues pruned to eliminate duplicates Z: 19 9.963 1.934 0.325 0.473 0.833 0.667 CB 1.131 19 residues pruned to eliminate duplicates Z: 7 5.973 1.948 0.324 0.636 0.833 0.833 CB 0.999 7 residues pruned to eliminate duplicates Z: 15 10.694 1.886 0.662 0.423 0.857 0.643 CB 1.152 13 residues pruned to eliminate duplicates 7 1.618 1.746 0.201 0.206 0.667 0.500 CB 0.669 ? Z: 8 5.544 1.869 0.311 0.368 0.714 0.429 N 1.380 8 residues pruned to eliminate duplicates Z: 6 6.640 1.903 0.620 0.480 0.800 0.600 CB 1.228 6 residues pruned to eliminate duplicates Z: 10 5.168 1.711 0.677 0.352 1.000 0.333 CB 0.705 10 residues pruned to eliminate duplicates Z: 6 9.608 1.815 0.243 0.803 1.000 1.000 CB 1.462 6 residues pruned to eliminate duplicates Z: 15 7.412 1.851 0.545 0.445 0.929 0.643 CB 0.789 15 residues pruned to eliminate duplicates Z: 21 14.174 2.032 0.496 0.387 0.900 0.550 CB 1.306 21 residues pruned to eliminate duplicates Z: 9 9.978 1.696 0.520 0.580 1.000 0.750 CB 1.266 8 residues pruned to eliminate duplicates Z: 8 4.411 1.768 0.360 0.390 0.857 0.857 CB 0.909 7 residues pruned to eliminate duplicates Z: 7 11.022 1.999 0.154 0.855 1.000 0.833 CB 1.439 7 residues pruned to eliminate duplicates Z: 9 6.473 1.759 0.515 0.417 0.750 0.375 CB 1.249 9 residues pruned to eliminate duplicates Z: 7 4.320 1.483 0.761 0.500 0.833 0.500 CB 0.811 Z: 16 8.626 1.855 0.764 0.426 0.800 0.600 CB 0.919 16 residues pruned to eliminate duplicates Z: 25 13.500 1.839 0.618 0.475 0.833 0.375 CB 1.139 25 residues pruned to eliminate duplicates Z: 8 6.465 1.793 0.519 0.631 1.000 0.857 CB 0.794 Z: 13 8.231 1.834 0.364 0.483 0.833 0.667 CB 1.159 Z: 7 4.096 1.467 0.573 0.460 0.667 0.500 CB 1.133 Z: 14 10.264 1.731 0.563 0.593 0.846 0.769 CB 1.138 Z: 17 15.787 1.956 0.694 0.507 0.938 0.625 CB 1.262 17 residues pruned to eliminate duplicates Z: 36 18.750 1.890 0.584 0.455 0.943 0.629 CB 1.176 48 residues pruned to eliminate duplicates Z: 9 9.700 1.816 0.676 0.700 1.000 1.000 CB 0.939 8 residues pruned to eliminate duplicates Z: 7 10.334 1.959 0.365 0.642 1.000 0.667 CB 1.382 7 residues pruned to eliminate duplicates Z: 6 16.343 2.092 0.970 0.599 1.000 0.600 CB 1.614 6 residues pruned to eliminate duplicates Z: 12 10.728 1.951 0.895 0.438 0.909 0.545 CB 1.026 12 residues pruned to eliminate duplicates Z: 8 4.747 1.513 0.156 0.497 1.000 0.429 O 1.029 Z: 7 6.485 1.483 0.587 0.640 0.833 0.667 CB 1.184 Z: 8 9.411 1.738 0.719 0.353 1.000 0.429 CA 1.395 8 residues pruned to eliminate duplicates Z: 10 6.094 1.570 0.241 0.561 0.889 0.556 CB 1.105 Z: 12 10.388 1.831 0.466 0.534 0.818 0.636 CB 1.379 12 residues pruned to eliminate duplicates Z: 11 6.456 1.699 0.182 0.515 0.900 0.600 CB 1.113 5 residues pruned to eliminate duplicates Z: 37 18.575 1.841 0.699 0.432 0.889 0.583 CB 1.195 37 residues pruned to eliminate duplicates Z: 25 11.897 1.863 0.463 0.358 0.875 0.583 CB 1.187 25 residues pruned to eliminate duplicates Z: 11 7.777 1.694 0.273 0.516 1.000 0.700 CB 1.122 11 residues pruned to eliminate duplicates Z: 10 6.287 1.623 0.437 0.410 0.889 0.556 N 1.111 10 residues pruned to eliminate duplicates Z: 19 13.122 1.821 0.968 0.390 0.833 0.667 CB 1.164 19 residues pruned to eliminate duplicates Z: 7 6.075 1.773 0.195 0.654 1.000 0.667 CB 1.014 7 residues pruned to eliminate duplicates Z: 8 5.063 1.662 0.300 0.478 1.000 0.571 CB 0.905 8 residues pruned to eliminate duplicates Z: 24 12.913 1.778 0.672 0.432 0.826 0.565 CB 1.177 24 residues pruned to eliminate duplicates Z: 8 2.530 1.439 0.174 0.344 0.857 0.714 CB 0.783 8 residues pruned to eliminate duplicates Z: 11 12.989 1.805 0.671 0.632 0.900 0.400 CB 1.336 11 residues pruned to eliminate duplicates Z: 12 7.801 1.774 0.557 0.538 0.909 0.545 CB 0.902 Z: 7 6.910 1.566 0.348 0.588 1.000 0.667 CA 1.228 Z: 7 2.192 1.549 -0.126 0.348 1.000 0.333 CB 0.779 Z: 9 2.776 1.555 0.427 0.248 0.500 0.500 C 1.183 Z: 8 5.082 1.751 0.520 0.504 1.000 0.714 CB 0.719 Z: 8 9.867 1.833 0.542 0.887 1.000 0.714 N 0.951 10 residues pruned to eliminate duplicates Z: 6 7.871 1.684 0.701 0.548 1.000 0.400 CB 1.173 8 residues pruned to eliminate duplicates Z: 12 9.517 1.724 0.242 0.639 0.909 0.545 CB 1.294 12 residues pruned to eliminate duplicates Z: 9 8.087 1.872 0.581 0.423 0.875 0.375 CB 1.197 9 residues pruned to eliminate duplicates Z: 6 4.783 1.471 0.172 0.685 1.000 0.800 N 1.047 6 1.036 1.245 0.177 0.298 0.600 0.400 N 0.661 ? Z: 12 4.903 1.684 0.477 0.585 0.909 0.636 CB 0.603 12 residues pruned to eliminate duplicates Z: 10 5.293 1.748 0.411 0.390 0.778 0.556 CB 1.033 10 residues pruned to eliminate duplicates Z: 10 5.266 1.559 0.378 0.364 0.889 0.556 CB 1.063 Using tripeptides from previous cycle as seeds Z: 16 13.002 1.878 0.804 0.474 0.933 0.800 CB 1.090 15 residues pruned to eliminate duplicates Z: 6 5.452 1.521 0.608 0.445 1.000 0.600 N 1.054 6 residues pruned to eliminate duplicates Z: 11 11.524 2.059 0.549 0.548 1.000 0.800 CB 1.091 11 residues pruned to eliminate duplicates Z: 16 10.775 1.792 0.525 0.479 0.933 0.667 CB 1.114 16 residues pruned to eliminate duplicates Z: 12 7.897 1.976 0.430 0.469 1.000 0.636 CB 0.870 12 residues pruned to eliminate duplicates Z: 12 12.033 1.991 0.615 0.562 1.000 0.636 CB 1.062 12 residues pruned to eliminate duplicates Z: 6 4.276 1.553 0.751 0.285 0.800 0.400 N 1.120 6 residues pruned to eliminate duplicates Z: 7 9.700 1.830 0.755 0.512 1.000 0.833 CB 1.218 6 residues pruned to eliminate duplicates Z: 6 5.339 1.263 1.325 0.567 0.800 0.600 CA 0.952 6 residues pruned to eliminate duplicates Z: 18 14.177 1.964 0.602 0.559 0.941 0.412 CB 1.096 18 residues pruned to eliminate duplicates Z: 18 13.580 1.933 0.632 0.630 0.941 0.529 CB 0.982 22 residues pruned to eliminate duplicates Z: 8 8.688 1.632 0.527 0.789 1.000 0.571 O 1.022 8 residues pruned to eliminate duplicates Z: 19 14.975 1.935 0.807 0.534 0.889 0.611 CB 1.098 19 residues pruned to eliminate duplicates Z: 11 14.122 1.823 0.671 0.602 0.900 0.600 CB 1.478 11 residues pruned to eliminate duplicates 6 1.650 1.175 0.635 0.207 0.800 0.400 N 0.679 ? Z: 8 6.105 1.641 0.338 0.428 1.000 0.571 CB 1.133 8 residues pruned to eliminate duplicates Z: 24 14.174 1.904 0.660 0.365 0.870 0.478 CB 1.243 24 residues pruned to eliminate duplicates Z: 24 17.014 1.884 0.731 0.440 0.913 0.609 CB 1.267 24 residues pruned to eliminate duplicates Z: 39 18.699 1.849 0.642 0.463 0.895 0.711 CB 1.159 39 residues pruned to eliminate duplicates Z: 42 19.821 1.916 0.622 0.404 0.878 0.561 CB 1.255 42 residues pruned to eliminate duplicates Z: 26 12.982 1.841 0.646 0.375 0.880 0.560 CB 1.113 26 residues pruned to eliminate duplicates Z: 23 11.679 1.941 0.658 0.420 0.864 0.727 CB 0.974 23 residues pruned to eliminate duplicates Z: 58 19.166 1.817 0.482 0.398 0.895 0.614 CB 1.173 64 residues pruned to eliminate duplicates Z: 42 21.849 1.897 0.562 0.458 0.927 0.537 CB 1.297 42 residues pruned to eliminate duplicates Z: 35 16.556 1.860 0.637 0.382 0.882 0.529 CB 1.199 35 residues pruned to eliminate duplicates Z: 37 18.940 1.905 0.549 0.450 0.917 0.472 CB 1.228 37 residues pruned to eliminate duplicates Z: 57 19.743 1.849 0.411 0.439 0.875 0.482 CB 1.231 57 residues pruned to eliminate duplicates Z: 43 19.504 1.869 0.578 0.434 0.857 0.500 CB 1.275 43 residues pruned to eliminate duplicates Z: 17 7.957 1.751 0.469 0.524 0.875 0.562 CB 0.863 11 residues pruned to eliminate duplicates Z: 7 10.655 2.006 0.438 0.664 1.000 0.833 CB 1.296 7 residues pruned to eliminate duplicates Z: 11 6.558 1.786 0.328 0.383 0.900 0.600 CB 1.100 11 residues pruned to eliminate duplicates Z: 11 6.710 1.986 0.110 0.580 0.900 0.700 CB 0.989 11 residues pruned to eliminate duplicates Z: 51 22.470 1.924 0.503 0.467 0.880 0.640 CB 1.292 51 residues pruned to eliminate duplicates Z: 34 18.551 1.855 0.673 0.484 0.879 0.697 CB 1.203 34 residues pruned to eliminate duplicates Z: 57 19.379 1.884 0.408 0.466 0.893 0.625 CB 1.132 57 residues pruned to eliminate duplicates Z: 31 19.780 1.926 0.645 0.509 0.933 0.667 CB 1.210 31 residues pruned to eliminate duplicates 6 1.638 1.402 0.584 0.213 0.400 0.400 CB 1.158 ? 6 1.595 1.402 -0.095 0.346 0.800 0.400 CA 0.831 ? Z: 34 13.743 1.784 0.513 0.408 0.909 0.636 CB 1.073 34 residues pruned to eliminate duplicates Z: 9 9.071 1.901 0.543 0.488 1.000 0.875 CB 1.107 16 residues pruned to eliminate duplicates Z: 6 9.101 1.454 0.921 0.670 1.000 1.000 C 1.245 6 residues pruned to eliminate duplicates Z: 23 12.164 1.841 0.615 0.313 0.864 0.409 CB 1.242 22 residues pruned to eliminate duplicates Z: 6 5.460 1.621 0.804 0.389 1.000 0.400 N 0.940 6 residues pruned to eliminate duplicates Z: 23 10.155 1.831 0.427 0.346 0.864 0.500 CB 1.134 23 residues pruned to eliminate duplicates Z: 35 16.159 1.854 0.563 0.419 0.912 0.529 CB 1.142 35 residues pruned to eliminate duplicates Z: 18 15.712 1.963 0.599 0.421 1.000 0.471 CB 1.317 18 residues pruned to eliminate duplicates Z: 12 7.333 1.903 0.545 0.350 0.818 0.455 CB 1.081 12 residues pruned to eliminate duplicates Z: 15 7.328 1.769 0.452 0.323 0.786 0.500 CB 1.180 15 residues pruned to eliminate duplicates Z: 26 13.120 1.859 0.625 0.373 0.920 0.560 CB 1.081 26 residues pruned to eliminate duplicates Z: 27 10.942 1.812 0.460 0.418 0.846 0.500 CB 1.045 27 residues pruned to eliminate duplicates Z: 18 11.419 1.868 0.774 0.424 0.824 0.588 CB 1.098 18 residues pruned to eliminate duplicates Z: 27 16.251 1.845 0.641 0.452 0.923 0.538 CB 1.198 28 residues pruned to eliminate duplicates Z: 6 3.844 1.483 0.819 0.358 1.000 0.400 CB 0.743 6 1.957 1.517 0.020 0.276 0.800 0.600 O 0.911 ? Z: 6 5.974 1.610 0.505 0.404 1.000 0.600 CA 1.220 6 residues pruned to eliminate duplicates Z: 16 8.036 1.822 0.577 0.316 0.733 0.533 N 1.208 23 residues pruned to eliminate duplicates Z: 6 2.595 1.321 0.246 0.383 1.000 0.600 N 0.798 6 residues pruned to eliminate duplicates Z: 9 10.847 1.846 0.682 0.576 1.000 0.750 CB 1.148 9 residues pruned to eliminate duplicates Z: 13 11.885 1.694 0.689 0.572 0.833 0.417 CB 1.343 10 residues pruned to eliminate duplicates Z: 8 24.078 2.073 1.072 0.802 1.000 0.571 CB 1.628 9 residues pruned to eliminate duplicates Z: 10 17.995 1.833 0.692 0.882 0.889 0.667 CB 1.574 9 residues pruned to eliminate duplicates Z: 9 16.562 2.032 0.587 0.804 0.875 0.625 CA 1.591 9 residues pruned to eliminate duplicates Z: 8 11.683 2.154 0.537 0.607 1.000 0.571 CB 1.206 8 residues pruned to eliminate duplicates Z: 8 11.700 2.052 0.377 0.651 0.857 0.571 CB 1.586 8 residues pruned to eliminate duplicates Z: 9 13.684 1.896 0.576 0.707 1.000 0.625 CA 1.342 9 residues pruned to eliminate duplicates Z: 20 13.659 1.857 0.473 0.568 0.895 0.684 CB 1.199 20 residues pruned to eliminate duplicates Z: 17 21.100 2.019 0.654 0.609 1.000 0.562 CB 1.424 32 residues pruned to eliminate duplicates Z: 6 3.437 1.527 0.407 0.362 0.800 0.200 CA 1.037 6 residues pruned to eliminate duplicates Z: 22 17.495 1.868 0.573 0.518 0.905 0.476 CA 1.411 22 residues pruned to eliminate duplicates Z: 25 15.894 1.806 0.559 0.511 0.833 0.667 CB 1.368 25 residues pruned to eliminate duplicates Z: 6 3.376 1.466 0.591 0.283 0.800 0.200 CB 1.033 6 residues pruned to eliminate duplicates Z: 23 16.425 1.860 0.519 0.525 0.864 0.545 CB 1.399 23 residues pruned to eliminate duplicates Z: 13 11.873 1.759 0.552 0.562 0.917 0.583 CB 1.290 13 residues pruned to eliminate duplicates Z: 12 14.929 1.917 0.573 0.655 0.909 0.455 CB 1.422 12 residues pruned to eliminate duplicates Z: 6 7.020 1.613 0.672 0.460 1.000 1.000 N 1.212 6 residues pruned to eliminate duplicates Z: 24 16.780 1.978 0.877 0.356 0.870 0.522 CB 1.267 24 residues pruned to eliminate duplicates Z: 7 4.788 1.711 0.431 0.508 0.667 0.500 CA 1.188 7 residues pruned to eliminate duplicates Z: 20 19.279 2.103 0.838 0.362 0.947 0.474 CB 1.402 20 residues pruned to eliminate duplicates Z: 17 21.279 2.092 0.839 0.465 1.000 0.688 CB 1.434 17 residues pruned to eliminate duplicates Z: 6 2.618 1.165 0.891 0.413 0.800 0.600 CB 0.728 6 residues pruned to eliminate duplicates Z: 26 17.880 1.989 0.665 0.467 0.920 0.720 CB 1.214 26 residues pruned to eliminate duplicates Z: 24 19.571 2.041 0.846 0.474 0.913 0.565 CB 1.218 25 residues pruned to eliminate duplicates Z: 7 6.958 1.438 0.800 0.547 1.000 0.833 O 1.048 6 residues pruned to eliminate duplicates Z: 6 4.517 1.722 0.270 0.301 0.800 0.800 O 1.442 6 residues pruned to eliminate duplicates Z: 8 10.808 1.806 0.842 0.670 0.857 0.714 N 1.225 8 residues pruned to eliminate duplicates Z: 10 8.974 1.760 0.674 0.658 0.778 0.667 N 1.127 10 residues pruned to eliminate duplicates Z: 11 9.037 1.690 0.638 0.592 0.800 0.700 N 1.181 13 residues pruned to eliminate duplicates 176 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 56 D: 24 E: 24 F: 24 G: 24 H: 10 CC for partial structure against native data = 28.75 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.620, Connect. = 0.664 for dens.mod. cycle 1 = 0.300, Contrast = 0.715, Connect. = 0.696 for dens.mod. cycle 2 = 0.300, Contrast = 0.831, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.843, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.850, Connect. = 0.731 for dens.mod. cycle 5 = 0.300, Contrast = 0.851, Connect. = 0.734 for dens.mod. cycle 6 = 0.300, Contrast = 0.852, Connect. = 0.735 for dens.mod. cycle 7 = 0.300, Contrast = 0.850, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.849, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.848, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 941 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: 16 11.581 1.676 0.784 0.576 0.800 0.600 CB 1.162 B: 25 20.985 1.985 0.890 0.489 0.917 0.750 CB 1.260 C: 11 7.047 1.763 0.338 0.417 0.800 0.400 CB 1.288 9 residues pruned to eliminate duplicates D: 6 5.478 1.345 0.492 0.861 1.000 1.000 CB 0.897 E: 8 8.286 2.083 0.794 0.482 0.714 0.714 CB 1.195 8 residues pruned to eliminate duplicates F: 8 10.270 1.751 0.432 0.842 0.857 0.857 CB 1.346 G: 11 15.275 1.834 0.613 0.705 0.900 0.600 CB 1.505 H: 11 9.666 1.809 0.851 0.592 0.800 0.700 CB 1.045 11 residues pruned to eliminate duplicates I: 7 10.776 1.898 0.737 0.547 1.000 0.500 CA 1.274 7 residues pruned to eliminate duplicates J: 13 8.450 1.813 0.539 0.492 0.833 0.667 CB 1.058 K: 13 6.380 1.687 0.479 0.475 0.833 0.583 CB 0.909 L: 7 3.405 1.655 0.203 0.379 0.667 0.500 O 1.192 M: 8 9.766 1.628 0.301 0.866 1.000 1.000 CB 1.276 8 residues pruned to eliminate duplicates N: 9 6.537 1.600 0.872 0.361 0.875 0.375 CB 1.024 O: 10 9.999 1.889 0.646 0.536 0.889 0.556 N 1.164 10 residues pruned to eliminate duplicates P: 12 9.492 1.835 0.455 0.648 0.909 0.636 CB 1.028 Q: 9 10.218 1.705 0.212 0.784 1.000 0.750 O 1.362 8 residues pruned to eliminate duplicates R: 10 6.921 1.659 0.431 0.539 0.778 0.556 CB 1.202 S: 17 14.529 1.992 0.515 0.392 1.000 0.438 CB 1.348 7 residues pruned to eliminate duplicates T: 6 5.577 1.580 0.591 0.628 1.000 0.600 CB 0.879 U: 7 8.712 1.790 0.238 0.857 1.000 1.000 O 1.183 7 residues pruned to eliminate duplicates V: 28 20.326 2.041 0.600 0.434 0.963 0.556 CB 1.332 25 residues pruned to eliminate duplicates W: 7 7.577 1.733 0.801 0.460 0.833 0.333 CB 1.240 10 residues pruned to eliminate duplicates X: 7 9.554 1.917 0.520 0.675 1.000 0.833 CB 1.140 Y: 9 5.611 1.519 0.690 0.300 0.875 0.625 CB 1.104 Z: 20 4.887 1.699 0.285 0.348 0.737 0.421 CB 0.822 Z: 9 2.104 1.727 0.080 0.286 0.875 0.500 CB 0.580 Z: 8 10.070 1.922 0.633 0.600 0.857 0.714 N 1.286 8 residues pruned to eliminate duplicates Z: 28 14.635 1.959 0.585 0.437 0.889 0.444 CB 1.089 28 residues pruned to eliminate duplicates Z: 9 7.754 1.821 0.519 0.559 1.000 0.875 CB 0.936 8 residues pruned to eliminate duplicates Z: 17 16.991 1.955 0.901 0.436 0.875 0.312 CB 1.395 17 residues pruned to eliminate duplicates Z: 25 12.655 1.859 0.593 0.372 0.833 0.542 CB 1.199 18 residues pruned to eliminate duplicates Z: 12 5.082 1.486 0.405 0.632 0.727 0.636 CB 0.892 10 residues pruned to eliminate duplicates Z: 15 8.004 1.827 0.525 0.436 0.714 0.571 CB 1.148 15 residues pruned to eliminate duplicates Z: 6 3.820 1.695 0.411 0.347 0.600 0.400 CA 1.406 Z: 8 5.814 1.780 0.522 0.411 0.714 0.571 CB 1.247 6 1.321 1.328 0.443 0.114 0.600 0.400 CB 0.837 ? Z: 9 8.075 1.662 0.394 0.532 0.875 0.500 N 1.365 9 residues pruned to eliminate duplicates Z: 7 5.234 1.510 0.413 0.701 1.000 0.833 CB 0.834 7 residues pruned to eliminate duplicates Z: 9 10.064 1.712 0.590 0.745 1.000 0.750 CB 1.050 6 residues pruned to eliminate duplicates Z: 16 8.085 1.881 0.579 0.369 0.800 0.600 CB 1.011 16 residues pruned to eliminate duplicates Z: 7 6.689 1.711 0.532 0.410 0.833 0.500 CB 1.373 Z: 25 11.821 1.814 0.578 0.440 0.917 0.542 CB 0.978 25 residues pruned to eliminate duplicates Z: 7 5.817 1.687 0.158 0.404 1.000 0.667 O 1.346 6 residues pruned to eliminate duplicates 6 1.884 1.981 0.059 0.145 0.600 0.400 CB 1.037 ? Z: 6 12.759 2.154 0.281 0.672 1.000 0.800 CB 1.765 6 residues pruned to eliminate duplicates Z: 20 11.010 1.869 0.399 0.545 0.895 0.421 CB 1.034 11 residues pruned to eliminate duplicates Z: 11 6.931 1.767 0.472 0.318 0.900 0.500 CB 1.146 15 residues pruned to eliminate duplicates Z: 8 13.334 1.920 0.582 0.730 0.857 0.571 O 1.573 8 residues pruned to eliminate duplicates Z: 9 7.724 1.770 0.550 0.576 0.875 0.750 CB 1.057 8 residues pruned to eliminate duplicates Z: 29 18.747 1.966 0.593 0.426 0.929 0.607 CB 1.315 29 residues pruned to eliminate duplicates Z: 9 8.936 1.793 0.473 0.548 1.000 0.875 CB 1.141 8 residues pruned to eliminate duplicates Z: 13 11.346 1.630 0.699 0.753 0.833 0.583 CB 1.132 13 residues pruned to eliminate duplicates Z: 6 2.924 1.633 0.785 0.597 1.000 0.800 CB 0.409 6 residues pruned to eliminate duplicates Z: 17 4.618 1.574 0.405 0.409 0.938 0.500 CB 0.613 12 residues pruned to eliminate duplicates Z: 18 11.025 1.901 0.484 0.368 0.882 0.471 CB 1.237 18 residues pruned to eliminate duplicates Z: 7 5.929 1.782 0.343 0.686 1.000 0.833 CB 0.853 Z: 23 15.009 1.809 0.788 0.448 0.909 0.591 CB 1.147 24 residues pruned to eliminate duplicates Z: 6 2.903 1.598 0.582 0.297 0.600 0.600 N 1.074 Z: 7 8.847 1.917 0.875 0.494 1.000 0.667 CB 1.011 Z: 7 5.990 1.784 0.486 0.753 1.000 0.833 CB 0.737 Z: 10 14.817 1.887 0.362 0.727 1.000 0.667 CB 1.567 8 residues pruned to eliminate duplicates Z: 26 12.828 1.942 0.628 0.436 0.840 0.600 CB 1.032 26 residues pruned to eliminate duplicates Z: 26 15.916 1.905 0.672 0.372 0.920 0.640 CB 1.245 26 residues pruned to eliminate duplicates Z: 12 5.844 1.747 0.317 0.408 0.909 0.545 CB 0.928 12 residues pruned to eliminate duplicates Z: 6 3.916 1.394 0.657 0.418 0.800 0.800 CB 1.033 Z: 6 3.578 1.588 0.345 0.507 0.600 0.600 O 1.241 Z: 17 9.724 1.856 0.326 0.350 0.938 0.375 CB 1.239 17 residues pruned to eliminate duplicates Z: 7 12.651 1.937 0.394 0.879 1.000 1.000 CB 1.387 7 residues pruned to eliminate duplicates Z: 15 12.476 1.879 0.833 0.440 0.929 0.643 CB 1.109 15 residues pruned to eliminate duplicates Z: 10 10.259 1.555 0.735 0.728 0.889 0.778 O 1.161 10 residues pruned to eliminate duplicates Z: 11 7.021 1.825 0.111 0.528 0.900 0.700 CB 1.183 11 residues pruned to eliminate duplicates Z: 9 15.535 1.887 0.641 0.828 0.875 0.750 CB 1.526 9 residues pruned to eliminate duplicates Z: 17 8.860 1.683 0.572 0.505 0.938 0.625 CB 0.888 15 residues pruned to eliminate duplicates Z: 16 4.782 1.662 0.285 0.223 0.733 0.400 CB 1.091 16 residues pruned to eliminate duplicates Z: 22 10.778 1.774 0.442 0.401 0.952 0.667 CB 1.072 26 residues pruned to eliminate duplicates Z: 12 5.692 1.743 0.434 0.401 0.818 0.636 CB 0.932 12 residues pruned to eliminate duplicates Z: 10 6.633 1.810 0.450 0.507 0.778 0.778 CB 1.075 10 residues pruned to eliminate duplicates 9 1.657 1.587 -0.057 0.244 0.750 0.500 CB 0.702 ? Z: 6 3.171 1.717 0.469 0.327 1.000 0.800 CB 0.680 Z: 6 3.312 1.632 0.589 0.253 0.600 0.200 O 1.264 Z: 11 6.974 1.920 0.386 0.377 0.900 0.600 CB 1.050 11 residues pruned to eliminate duplicates Z: 10 6.393 1.498 0.703 0.445 0.778 0.556 CB 1.136 10 residues pruned to eliminate duplicates Z: 7 5.309 1.509 0.694 0.520 0.833 0.333 N 0.998 Z: 8 5.123 1.748 0.474 0.560 0.714 0.571 CB 0.992 8 residues pruned to eliminate duplicates Z: 19 9.569 1.884 0.260 0.450 0.889 0.556 CB 1.125 19 residues pruned to eliminate duplicates Z: 21 15.911 1.816 0.602 0.520 0.950 0.500 CB 1.263 21 residues pruned to eliminate duplicates Z: 24 12.640 1.690 0.660 0.501 0.826 0.565 CB 1.136 25 residues pruned to eliminate duplicates Z: 8 2.925 1.438 -0.041 0.500 0.857 0.571 CB 0.936 Z: 7 2.794 1.280 0.257 0.466 0.667 0.333 CB 1.100 6 residues pruned to eliminate duplicates Z: 24 12.527 1.822 0.460 0.461 0.783 0.391 CB 1.305 20 residues pruned to eliminate duplicates Z: 6 3.217 1.328 0.708 0.490 0.800 0.400 CB 0.801 Z: 25 18.491 2.009 0.719 0.498 0.958 0.667 CB 1.143 26 residues pruned to eliminate duplicates Z: 10 4.667 1.483 0.416 0.356 0.778 0.556 CB 1.113 Z: 12 4.053 1.457 0.629 0.276 0.818 0.455 CB 0.811 Z: 36 13.452 1.855 0.480 0.380 0.857 0.571 CB 1.098 36 residues pruned to eliminate duplicates Z: 11 4.151 1.784 0.075 0.356 0.900 0.500 CB 0.889 11 residues pruned to eliminate duplicates Z: 19 15.225 1.840 0.776 0.576 0.833 0.611 CB 1.225 19 residues pruned to eliminate duplicates Z: 9 7.961 1.886 0.569 0.595 1.000 0.875 CB 0.869 10 residues pruned to eliminate duplicates Z: 7 2.027 1.497 0.006 0.292 0.667 0.500 CB 1.041 Z: 9 7.102 1.659 0.397 0.530 0.875 0.750 CB 1.201 10 residues pruned to eliminate duplicates Z: 15 5.461 1.617 0.179 0.371 1.000 0.357 CB 0.878 13 residues pruned to eliminate duplicates Z: 6 7.503 1.709 0.448 0.721 1.000 1.000 CB 1.111 7 residues pruned to eliminate duplicates Z: 10 9.450 1.760 0.321 0.687 1.000 0.889 CB 1.141 10 residues pruned to eliminate duplicates Z: 6 3.085 1.763 -0.138 0.583 0.800 0.600 CB 1.048 Z: 18 5.991 1.554 0.221 0.380 0.882 0.588 CB 0.986 Z: 15 8.432 1.749 0.345 0.496 0.929 0.571 CB 1.036 15 residues pruned to eliminate duplicates 6 1.898 1.472 0.596 0.393 0.800 0.600 CB 0.506 ? Z: 7 2.980 1.461 0.644 0.393 0.667 0.500 CB 0.850 Z: 7 3.678 1.530 0.229 0.415 0.833 0.500 CB 1.047 Z: 12 6.341 1.532 0.118 0.670 0.818 0.818 O 1.167 12 residues pruned to eliminate duplicates Z: 6 2.404 1.301 0.358 0.300 0.800 0.400 CA 0.951 Z: 7 5.723 1.814 0.377 0.424 0.667 0.500 CB 1.518 6 1.268 1.476 0.084 0.344 0.600 0.400 CB 0.701 ? Z: 25 17.646 1.940 0.763 0.494 0.917 0.667 CB 1.156 25 residues pruned to eliminate duplicates Z: 27 16.718 1.877 0.998 0.456 0.846 0.615 CB 1.081 27 residues pruned to eliminate duplicates Z: 24 19.173 1.965 0.930 0.395 0.870 0.565 CB 1.355 24 residues pruned to eliminate duplicates Z: 9 7.040 1.782 0.363 0.401 0.875 0.625 CB 1.300 10 residues pruned to eliminate duplicates Z: 7 3.500 1.406 0.522 0.342 0.833 0.667 CB 0.952 Z: 6 5.612 1.499 0.751 0.645 0.800 0.800 N 1.044 Z: 9 2.986 1.482 0.226 0.307 0.750 0.375 CB 0.960 Using tripeptides from previous cycle as seeds Z: 7 2.195 1.315 0.499 0.326 0.667 0.500 O 0.826 Z: 9 15.768 1.664 0.915 0.843 1.000 0.625 CB 1.302 9 residues pruned to eliminate duplicates Z: 8 14.575 1.869 0.557 0.828 1.000 0.714 CB 1.425 8 residues pruned to eliminate duplicates Z: 8 14.124 1.926 0.712 0.745 0.857 0.429 CB 1.518 8 residues pruned to eliminate duplicates Z: 9 14.162 1.776 0.575 0.744 1.000 0.750 O 1.439 9 residues pruned to eliminate duplicates Z: 16 16.394 1.993 0.612 0.640 1.000 0.533 CB 1.156 22 residues pruned to eliminate duplicates Z: 11 17.389 1.954 0.705 0.579 1.000 0.400 CB 1.530 11 residues pruned to eliminate duplicates Z: 8 7.054 1.712 0.760 0.463 0.714 0.143 CB 1.287 8 residues pruned to eliminate duplicates Z: 13 10.307 1.976 0.470 0.388 0.833 0.500 CB 1.384 13 residues pruned to eliminate duplicates Z: 22 10.705 1.844 0.486 0.529 0.905 0.571 CB 0.915 22 residues pruned to eliminate duplicates Z: 22 11.329 1.818 0.424 0.488 0.952 0.619 CB 1.014 19 residues pruned to eliminate duplicates Z: 9 6.086 1.525 0.461 0.468 0.875 0.500 CB 1.141 9 residues pruned to eliminate duplicates Z: 59 20.383 1.870 0.559 0.466 0.879 0.603 CB 1.081 58 residues pruned to eliminate duplicates Z: 6 3.906 1.706 0.445 0.363 1.000 0.400 CB 0.821 Z: 6 3.543 1.503 0.713 0.269 1.000 0.200 N 0.800 6 residues pruned to eliminate duplicates Z: 36 19.629 1.912 0.677 0.509 0.943 0.543 CB 1.088 42 residues pruned to eliminate duplicates Z: 29 16.827 1.996 0.534 0.425 0.929 0.571 CB 1.209 29 residues pruned to eliminate duplicates Z: 38 16.363 1.892 0.494 0.389 0.919 0.622 CB 1.166 38 residues pruned to eliminate duplicates Z: 19 14.421 2.026 0.459 0.395 0.944 0.667 CB 1.360 19 residues pruned to eliminate duplicates Z: 34 16.021 1.950 0.508 0.461 0.909 0.636 CB 1.086 34 residues pruned to eliminate duplicates Z: 8 10.672 2.114 0.259 0.554 1.000 0.714 N 1.439 8 residues pruned to eliminate duplicates Z: 13 9.476 1.873 0.600 0.489 0.917 0.583 CB 1.007 13 residues pruned to eliminate duplicates Z: 27 20.921 2.022 0.728 0.490 0.962 0.692 CB 1.233 27 residues pruned to eliminate duplicates Z: 18 7.567 1.684 0.500 0.445 0.882 0.647 CB 0.872 18 residues pruned to eliminate duplicates Z: 29 18.659 1.970 0.590 0.474 0.929 0.750 CB 1.244 29 residues pruned to eliminate duplicates Z: 36 18.044 1.904 0.482 0.467 0.943 0.600 CB 1.186 36 residues pruned to eliminate duplicates Z: 40 17.589 1.880 0.600 0.427 0.923 0.641 CB 1.094 40 residues pruned to eliminate duplicates Z: 15 9.474 1.920 0.511 0.568 0.929 0.786 CB 0.880 15 residues pruned to eliminate duplicates Z: 16 9.830 1.866 0.514 0.513 0.933 0.733 CB 0.950 16 residues pruned to eliminate duplicates Z: 58 19.986 1.852 0.571 0.474 0.912 0.561 CB 1.024 58 residues pruned to eliminate duplicates Z: 7 4.137 1.524 0.378 0.525 0.833 0.500 CB 0.942 7 residues pruned to eliminate duplicates Z: 7 4.919 1.395 0.629 0.676 0.833 0.333 CB 0.902 7 residues pruned to eliminate duplicates Z: 10 4.929 1.866 0.117 0.352 0.778 0.556 CB 1.189 14 residues pruned to eliminate duplicates Z: 6 2.777 1.376 0.414 0.340 1.000 0.400 CB 0.760 6 residues pruned to eliminate duplicates Z: 12 4.707 1.663 0.498 0.385 0.909 0.455 CB 0.708 12 residues pruned to eliminate duplicates Z: 8 9.240 1.721 0.657 0.517 0.857 0.429 N 1.404 7 residues pruned to eliminate duplicates Z: 10 14.961 1.837 0.813 0.741 0.889 0.444 CB 1.357 10 residues pruned to eliminate duplicates Z: 14 12.271 1.761 0.735 0.531 0.846 0.308 N 1.277 14 residues pruned to eliminate duplicates Z: 11 18.171 1.814 0.941 0.714 0.900 0.500 CB 1.494 11 residues pruned to eliminate duplicates Z: 8 9.679 1.970 0.782 0.639 0.714 0.714 CB 1.280 8 residues pruned to eliminate duplicates Z: 13 8.471 1.685 0.873 0.440 0.833 0.583 CB 0.990 13 residues pruned to eliminate duplicates Z: 15 8.386 1.748 0.604 0.490 0.786 0.429 CB 1.028 15 residues pruned to eliminate duplicates Z: 11 13.049 1.920 0.723 0.472 0.900 0.400 CB 1.425 11 residues pruned to eliminate duplicates Z: 21 9.806 1.795 0.575 0.327 0.800 0.400 CB 1.172 21 residues pruned to eliminate duplicates Z: 14 10.254 1.918 0.518 0.363 0.923 0.308 CB 1.226 14 residues pruned to eliminate duplicates Z: 21 15.960 1.867 0.582 0.519 1.000 0.550 CB 1.185 21 residues pruned to eliminate duplicates Z: 22 10.864 1.768 0.591 0.366 0.810 0.381 CB 1.203 22 residues pruned to eliminate duplicates Z: 11 4.936 1.704 0.250 0.353 0.800 0.500 CB 1.073 11 residues pruned to eliminate duplicates Z: 19 15.169 1.910 0.835 0.464 0.833 0.500 CB 1.270 19 residues pruned to eliminate duplicates Z: 21 15.345 1.820 0.595 0.564 0.950 0.500 CB 1.170 21 residues pruned to eliminate duplicates Z: 19 13.500 1.899 0.626 0.560 0.833 0.667 CB 1.166 19 residues pruned to eliminate duplicates Z: 20 12.862 1.831 0.494 0.570 0.947 0.526 CB 1.063 20 residues pruned to eliminate duplicates Z: 19 14.501 1.859 0.742 0.518 0.833 0.556 CB 1.244 19 residues pruned to eliminate duplicates Z: 14 11.050 1.724 0.559 0.515 0.923 0.538 CB 1.217 15 residues pruned to eliminate duplicates Z: 7 5.901 1.699 0.799 0.425 0.833 0.500 CB 1.023 7 residues pruned to eliminate duplicates Z: 25 22.689 2.040 0.886 0.495 0.958 0.625 CB 1.262 25 residues pruned to eliminate duplicates Z: 25 23.407 2.031 0.868 0.493 0.917 0.625 CB 1.384 25 residues pruned to eliminate duplicates Z: 26 18.924 1.997 0.737 0.443 0.880 0.680 CB 1.316 26 residues pruned to eliminate duplicates Z: 17 19.748 1.966 0.894 0.493 0.938 0.562 CB 1.424 17 residues pruned to eliminate duplicates Z: 6 2.980 1.477 0.541 0.330 0.800 0.400 N 0.882 6 residues pruned to eliminate duplicates Z: 23 19.045 1.991 0.808 0.451 0.909 0.682 CB 1.305 23 residues pruned to eliminate duplicates Z: 25 19.019 1.989 0.716 0.468 0.958 0.542 CB 1.226 25 residues pruned to eliminate duplicates Z: 25 21.670 2.029 0.816 0.444 0.958 0.583 CB 1.328 25 residues pruned to eliminate duplicates Z: 6 4.027 1.436 0.746 0.397 0.800 0.600 O 1.001 6 residues pruned to eliminate duplicates Z: 13 12.752 1.831 0.963 0.547 0.750 0.500 CB 1.304 13 residues pruned to eliminate duplicates Z: 13 10.808 1.809 0.613 0.496 0.833 0.667 CB 1.289 13 residues pruned to eliminate duplicates 186 residues left after pruning, divided into chains as follows: A: 14 B: 9 C: 9 D: 24 E: 59 F: 26 G: 45 CC for partial structure against native data = 29.62 % ------------------------------------------------------------------------------ Global autotracing cycle 6 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.632, Connect. = 0.667 for dens.mod. cycle 1 = 0.301, Contrast = 0.726, Connect. = 0.695 for dens.mod. cycle 2 = 0.302, Contrast = 0.837, Connect. = 0.729 for dens.mod. cycle 3 = 0.301, Contrast = 0.847, Connect. = 0.731 for dens.mod. cycle 4 = 0.302, Contrast = 0.856, Connect. = 0.733 for dens.mod. cycle 5 = 0.301, Contrast = 0.855, Connect. = 0.734 for dens.mod. cycle 6 = 0.301, Contrast = 0.857, Connect. = 0.735 for dens.mod. cycle 7 = 0.301, Contrast = 0.854, Connect. = 0.735 for dens.mod. cycle 8 = 0.302, Contrast = 0.855, Connect. = 0.736 for dens.mod. cycle 9 = 0.301, Contrast = 0.852, 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 0.701 0.756 0.727 0.668 0.664 0.635 0.620 0.562 0.459 0.395 0.792 0.861 0.831 0.766 0.759 0.736 0.707 0.637 0.511 0.440 N 1433 1435 1459 1407 1433 1497 1412 1379 1486 1364 Estimated mean FOM = 0.619 Pseudo-free CC = 63.66 % Best trace (cycle 2 with CC 30.72%) was saved as ./2o8q-2.5-parrot-noncs/2o8q-2.5-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 2.5 - FFTs and peak-searches 4.0 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 294.7 - Tripeptide search 2063.8 - Chain tracing 0.0 - NCS analysis 8.8 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 02:19:23 Total time: 2374.24 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 39.76 Used memory is bytes: 21434488