++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:22:35 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: ./2hti-2.4-parrot-noncs/2hti-2.4-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2hti-2.4-parrot-noncs/2hti-2.4-parrot-noncs.ins Phases from ./2hti-2.4-parrot-noncs/2hti-2.4-parrot-noncs.phi Native data from ./2hti-2.4-parrot-noncs/2hti-2.4-parrot-noncs.hkl Listing output to ./2hti-2.4-parrot-noncs/2hti-2.4-parrot-noncs.lst Phases output to ./2hti-2.4-parrot-noncs/2hti-2.4-parrot-noncs.phs Poly-Ala trace output to ./2hti-2.4-parrot-noncs/2hti-2.4-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 61 2 2 Allowed origin shift code: 10 8161 Reflections read from file ./2hti-2.4-parrot-noncs/2hti-2.4-parrot-noncs.phi 8161 Reflections read from file ./2hti-2.4-parrot-noncs/2hti-2.4-parrot-noncs.hkl 8161 Unique data, highest resolution = 2.410 Angstroms Anisotropic scaling: intensities multiplied by 0.000591h^2 +0.000591k^2 -0.000197l^2 +0.000000kl +0.000000hl +0.000591hk 36 Reflections with d > 2.610 and 0 in range 2.610 > d > 2.410 added Density sharpening factor set to 0.13 Fourier grid = 128 x 128 x 14 0.000 <= z <= 0.083 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.755 = 0.231, Contrast = 0.066, Connect. = 0.556 for dens.mod. cycle 1 = 0.237, Contrast = 0.172, Connect. = 0.573 for dens.mod. cycle 2 = 0.247, Contrast = 0.356, Connect. = 0.673 for dens.mod. cycle 3 = 0.262, Contrast = 0.472, Connect. = 0.719 for dens.mod. cycle 4 = 0.270, Contrast = 0.547, Connect. = 0.739 for dens.mod. cycle 5 = 0.288, Contrast = 0.606, Connect. = 0.753 for dens.mod. cycle 6 = 0.299, Contrast = 0.640, Connect. = 0.759 for dens.mod. cycle 7 = 0.300, Contrast = 0.667, Connect. = 0.764 for dens.mod. cycle 8 = 0.300, Contrast = 0.699, Connect. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 0.723, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 526 peaks > 0.5 sigma used to seed fragment search Space for about 220 unique residues taking solvent into account 124 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 13.380 1.795 0.546 0.682 1.000 0.818 CB 1.230 B: 18 22.849 1.914 0.958 0.619 0.941 0.882 CB 1.405 C: 7 9.946 1.847 1.027 0.397 0.833 0.500 CB 1.451 D: 9 7.442 1.737 0.664 0.370 0.875 0.625 CB 1.196 E: 8 8.264 1.821 1.013 0.389 0.857 0.571 CB 1.118 F: 17 20.783 1.895 0.804 0.621 0.938 0.875 CB 1.447 17 residues pruned to eliminate duplicates G: 12 6.787 1.724 0.573 0.424 0.636 0.455 CB 1.284 H: 9 7.473 1.613 0.392 0.517 1.000 0.625 O 1.157 12 residues pruned to eliminate duplicates I: 31 16.614 1.733 0.672 0.555 0.900 0.567 CB 1.102 11 residues pruned to eliminate duplicates J: 27 7.971 1.733 0.266 0.237 0.808 0.269 CB 1.198 K: 11 16.029 1.732 0.947 0.889 1.000 0.800 CB 1.083 9 residues pruned to eliminate duplicates 6 0.533 1.511 0.912 0.432 1.000 0.800 CB 0.088 ? L: 8 11.197 1.802 0.757 0.655 0.857 0.571 CB 1.350 9 residues pruned to eliminate duplicates M: 9 12.732 1.805 0.569 0.715 0.875 0.875 CB 1.495 9 residues pruned to eliminate duplicates N: 12 8.861 1.600 0.606 0.668 0.818 0.636 CB 1.088 12 residues pruned to eliminate duplicates O: 10 13.193 1.658 0.540 0.811 1.000 0.778 CB 1.313 P: 12 16.005 1.624 0.777 0.914 0.909 0.909 CB 1.301 12 residues pruned to eliminate duplicates Q: 12 6.082 1.758 0.695 0.536 0.909 0.636 CB 0.653 R: 10 10.686 1.791 0.481 0.822 0.889 0.778 CB 1.142 10 residues pruned to eliminate duplicates S: 9 14.266 1.757 0.853 0.737 1.000 0.875 CB 1.252 T: 7 5.323 1.728 0.295 0.452 0.833 0.500 CB 1.225 U: 7 7.411 1.738 0.688 0.466 0.833 0.667 CB 1.281 V: 22 15.321 1.794 0.840 0.677 0.905 0.714 CB 0.951 22 residues pruned to eliminate duplicates W: 11 9.578 1.757 0.428 0.856 0.800 0.500 CB 1.113 11 residues pruned to eliminate duplicates X: 13 7.230 1.707 0.347 0.404 0.750 0.500 CB 1.339 13 residues pruned to eliminate duplicates Y: 7 12.130 1.743 0.605 0.751 1.000 0.667 O 1.415 8 residues pruned to eliminate duplicates Z: 9 5.554 1.653 0.093 0.388 0.875 0.500 CB 1.399 9 residues pruned to eliminate duplicates Z: 6 2.698 1.710 -0.055 0.293 0.800 0.400 CB 1.176 Z: 9 15.653 1.821 0.925 0.751 0.875 0.875 CA 1.442 16 residues pruned to eliminate duplicates Z: 16 7.300 1.632 0.327 0.350 0.800 0.333 CB 1.280 17 residues pruned to eliminate duplicates Z: 8 6.196 1.797 0.126 0.450 0.857 0.429 CB 1.422 8 residues pruned to eliminate duplicates Z: 20 18.235 1.804 0.930 0.676 0.895 0.684 CB 1.142 20 residues pruned to eliminate duplicates Z: 17 16.179 1.722 0.696 0.869 0.938 0.812 CB 1.080 8 residues pruned to eliminate duplicates Z: 6 7.403 1.788 0.870 0.458 0.800 0.400 CB 1.292 6 residues pruned to eliminate duplicates Z: 12 5.158 1.624 0.600 0.327 0.727 0.273 CB 0.995 Z: 18 17.730 1.670 0.810 0.863 1.000 0.529 CB 1.044 19 residues pruned to eliminate duplicates Z: 7 9.491 1.847 0.634 0.476 1.000 0.667 CB 1.315 8 residues pruned to eliminate duplicates Z: 8 3.954 1.543 0.264 0.243 0.857 0.571 N 1.204 Z: 15 10.057 1.701 0.540 0.699 0.857 0.571 CB 0.998 15 residues pruned to eliminate duplicates Z: 15 15.196 1.731 0.596 0.945 1.000 0.929 CB 1.017 15 residues pruned to eliminate duplicates Z: 9 9.852 1.833 0.464 0.834 0.875 0.750 CB 1.112 9 residues pruned to eliminate duplicates Z: 11 13.221 1.816 0.691 0.572 0.900 0.700 N 1.411 11 residues pruned to eliminate duplicates Z: 12 9.440 1.617 0.493 0.805 1.000 0.818 CB 0.904 12 residues pruned to eliminate duplicates Z: 16 12.701 1.715 0.521 0.516 0.867 0.600 N 1.428 16 residues pruned to eliminate duplicates Z: 8 6.818 1.767 0.667 0.389 0.714 0.286 CB 1.378 8 residues pruned to eliminate duplicates Z: 9 11.188 1.673 0.768 0.884 1.000 0.875 CB 0.967 9 residues pruned to eliminate duplicates Z: 11 13.677 1.800 0.479 0.771 1.000 0.700 CB 1.279 11 residues pruned to eliminate duplicates Z: 11 4.189 1.594 0.944 0.508 0.700 0.600 CB 0.606 11 residues pruned to eliminate duplicates Z: 18 18.994 1.669 0.685 0.895 1.000 0.824 CB 1.174 18 residues pruned to eliminate duplicates Z: 8 2.301 1.636 0.318 0.254 0.429 0.286 CB 1.249 Z: 18 21.294 1.676 0.902 0.911 1.000 0.529 CB 1.148 18 residues pruned to eliminate duplicates Z: 8 8.286 1.824 0.413 0.562 0.857 0.571 CA 1.334 6 residues pruned to eliminate duplicates Z: 6 2.956 1.231 0.463 0.664 0.800 0.400 CB 0.789 Z: 17 15.534 1.863 0.609 0.490 0.875 0.625 CB 1.497 27 residues pruned to eliminate duplicates Z: 7 4.465 1.627 0.588 0.461 0.667 0.500 CB 1.102 Z: 19 14.044 1.583 0.497 0.930 1.000 0.889 CB 0.977 19 residues pruned to eliminate duplicates Z: 11 9.829 1.730 0.594 0.746 0.900 0.600 CB 1.006 11 residues pruned to eliminate duplicates Z: 6 3.345 1.442 0.285 0.291 0.800 0.600 CB 1.276 Z: 12 6.345 1.764 0.188 0.586 0.909 0.727 CB 0.925 12 residues pruned to eliminate duplicates Z: 18 11.553 1.667 0.522 0.481 0.941 0.588 CB 1.195 Z: 8 12.267 1.808 0.366 0.865 1.000 1.000 O 1.375 8 residues pruned to eliminate duplicates Z: 9 6.885 1.559 0.268 0.563 0.875 0.625 O 1.323 9 residues pruned to eliminate duplicates Z: 10 9.044 1.733 1.091 0.429 0.778 0.778 CB 1.152 7 residues pruned to eliminate duplicates Z: 10 9.143 1.746 0.664 0.616 0.889 0.556 CB 1.057 8 residues pruned to eliminate duplicates Z: 6 3.165 1.431 0.387 0.301 0.800 0.600 CB 1.114 5 residues pruned to eliminate duplicates Z: 11 12.722 1.756 0.508 0.800 1.000 0.700 CB 1.169 11 residues pruned to eliminate duplicates Z: 18 17.801 1.647 0.674 0.904 1.000 0.824 CB 1.115 18 residues pruned to eliminate duplicates Z: 8 8.569 1.746 0.847 0.378 1.000 0.714 CB 1.144 Z: 9 8.674 1.765 0.270 0.846 1.000 0.750 CB 1.017 9 residues pruned to eliminate duplicates Z: 8 6.370 1.431 0.479 0.769 1.000 0.857 CB 0.896 8 residues pruned to eliminate duplicates Z: 17 13.063 1.895 0.468 0.468 0.875 0.750 CB 1.386 24 residues pruned to eliminate duplicates Z: 6 2.689 1.527 0.212 0.470 0.800 0.800 CB 0.837 Z: 7 4.189 1.408 0.427 0.381 0.833 0.500 CB 1.160 100 residues left after pruning, divided into chains as follows: A: 20 B: 18 C: 14 D: 6 E: 32 F: 10 CC for partial structure against native data = 34.79 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.548, Connect. = 0.720 for dens.mod. cycle 1 = 0.300, Contrast = 0.654, Connect. = 0.753 for dens.mod. cycle 2 = 0.300, Contrast = 0.782, Connect. = 0.781 for dens.mod. cycle 3 = 0.300, Contrast = 0.803, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.820, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.826, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.831, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.833, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.834, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.835, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 476 peaks > 0.5 sigma used to seed fragment search Space for about 220 unique residues taking solvent into account 108 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 22.627 1.928 0.613 0.677 0.889 0.741 CB 1.339 B: 17 14.165 1.793 0.425 0.561 1.000 0.688 CB 1.307 C: 9 12.794 1.844 0.678 0.574 0.875 0.750 CB 1.556 D: 10 13.878 1.915 0.431 0.783 1.000 0.778 CB 1.315 E: 9 11.230 1.793 0.425 0.682 0.875 0.500 CB 1.502 F: 18 22.014 2.022 0.957 0.641 0.941 0.882 CB 1.257 10 residues pruned to eliminate duplicates G: 15 10.229 1.748 0.472 0.463 0.857 0.500 CB 1.288 H: 24 14.239 1.736 0.894 0.345 0.826 0.391 CB 1.293 18 residues pruned to eliminate duplicates I: 23 10.762 1.844 0.546 0.432 0.818 0.545 CB 1.056 15 residues pruned to eliminate duplicates J: 30 21.527 1.893 0.626 0.633 0.966 0.724 CB 1.187 10 residues pruned to eliminate duplicates K: 20 22.566 1.903 0.807 0.643 1.000 0.789 CB 1.318 19 residues pruned to eliminate duplicates L: 19 16.349 1.830 0.532 0.557 1.000 0.667 CB 1.300 17 residues pruned to eliminate duplicates M: 10 14.097 1.848 0.667 0.852 1.000 0.556 CB 1.129 10 residues pruned to eliminate duplicates N: 15 20.208 1.748 0.609 0.907 1.000 0.786 CB 1.364 14 residues pruned to eliminate duplicates O: 19 7.673 1.671 0.412 0.393 0.778 0.444 CB 1.103 19 residues pruned to eliminate duplicates P: 11 12.588 1.857 0.978 0.704 0.800 0.700 CB 1.126 11 residues pruned to eliminate duplicates Q: 33 26.219 1.869 0.768 0.690 0.938 0.719 CB 1.257 29 residues pruned to eliminate duplicates R: 17 22.572 1.761 0.629 0.921 1.000 0.875 CB 1.384 17 residues pruned to eliminate duplicates S: 34 24.892 1.890 0.746 0.510 0.939 0.697 CB 1.384 43 residues pruned to eliminate duplicates T: 33 21.535 1.894 0.711 0.663 0.906 0.625 CB 1.114 33 residues pruned to eliminate duplicates U: 11 16.348 1.895 0.545 0.875 1.000 1.000 CB 1.284 11 residues pruned to eliminate duplicates V: 10 13.716 1.990 0.451 0.829 1.000 0.778 CB 1.191 10 residues pruned to eliminate duplicates W: 12 4.938 1.791 0.006 0.367 0.909 0.455 CB 1.048 12 residues pruned to eliminate duplicates X: 15 12.834 1.696 0.257 0.906 0.929 0.714 CB 1.232 15 residues pruned to eliminate duplicates Y: 17 17.560 1.772 0.688 0.826 0.938 0.500 CB 1.181 17 residues pruned to eliminate duplicates Z: 15 18.697 1.880 0.495 0.930 1.000 1.000 CB 1.243 15 residues pruned to eliminate duplicates Z: 9 18.541 1.943 0.811 0.905 1.000 0.750 CB 1.326 9 residues pruned to eliminate duplicates Z: 6 4.959 1.741 0.609 0.300 0.800 0.600 N 1.237 Z: 10 16.303 1.896 0.613 0.870 1.000 0.444 CB 1.298 10 residues pruned to eliminate duplicates Z: 16 11.839 1.852 0.567 0.589 0.800 0.667 CB 1.208 16 residues pruned to eliminate duplicates Z: 10 10.116 1.836 0.486 0.884 1.000 1.000 CB 0.893 10 residues pruned to eliminate duplicates Z: 21 9.876 1.780 0.682 0.331 0.850 0.300 CB 1.044 19 residues pruned to eliminate duplicates Z: 12 11.489 1.770 0.516 0.787 1.000 0.818 CB 1.003 12 residues pruned to eliminate duplicates Z: 11 9.308 1.915 0.503 0.666 0.900 0.900 CB 0.975 6 residues pruned to eliminate duplicates Z: 11 16.118 1.866 0.614 0.844 1.000 0.800 CB 1.259 11 residues pruned to eliminate duplicates Z: 16 16.868 1.788 0.743 0.879 1.000 0.800 CB 1.013 16 residues pruned to eliminate duplicates Z: 15 19.633 1.823 0.588 0.927 1.000 0.929 CB 1.270 15 residues pruned to eliminate duplicates Z: 18 9.088 1.746 0.522 0.381 0.706 0.529 CB 1.335 18 residues pruned to eliminate duplicates Z: 12 13.138 1.897 0.626 0.663 0.909 0.909 CB 1.214 12 residues pruned to eliminate duplicates Z: 6 14.416 1.865 0.741 0.797 1.000 1.000 CB 1.530 Z: 11 10.321 1.851 0.661 0.684 0.900 0.800 CB 0.996 11 residues pruned to eliminate duplicates Z: 7 3.705 1.460 0.752 0.538 1.000 0.667 CB 0.569 Z: 10 6.795 1.729 0.574 0.734 0.889 0.667 CB 0.758 10 residues pruned to eliminate duplicates Z: 19 15.220 1.928 0.635 0.529 0.889 0.667 CB 1.244 19 residues pruned to eliminate duplicates Z: 10 10.048 1.696 0.227 0.865 1.000 0.778 CB 1.179 10 residues pruned to eliminate duplicates Z: 10 10.867 1.760 0.617 0.793 0.889 0.889 CB 1.107 11 residues pruned to eliminate duplicates Z: 19 14.464 1.903 0.757 0.482 0.778 0.722 CB 1.335 19 residues pruned to eliminate duplicates Z: 16 11.735 1.833 0.452 0.602 0.933 0.733 CB 1.107 11 residues pruned to eliminate duplicates Z: 26 16.936 1.889 0.640 0.538 0.880 0.600 CB 1.197 26 residues pruned to eliminate duplicates Z: 12 13.420 1.740 0.499 0.867 1.000 0.909 CB 1.135 12 residues pruned to eliminate duplicates Z: 7 4.509 1.559 0.216 0.373 1.000 0.333 CB 1.113 7 residues pruned to eliminate duplicates Z: 16 23.998 1.851 0.977 0.906 1.000 0.867 CB 1.204 17 residues pruned to eliminate duplicates Z: 9 3.459 1.568 0.289 0.319 0.750 0.500 CB 0.986 Z: 30 16.008 1.925 0.497 0.595 0.897 0.655 CB 1.051 30 residues pruned to eliminate duplicates Z: 27 13.908 1.753 0.423 0.432 0.885 0.615 CB 1.327 27 residues pruned to eliminate duplicates Z: 10 13.946 1.876 0.672 0.875 1.000 0.889 CB 1.078 10 residues pruned to eliminate duplicates Z: 18 15.385 1.939 0.737 0.539 0.824 0.765 CB 1.295 18 residues pruned to eliminate duplicates Z: 6 3.337 1.786 0.386 0.358 0.600 0.400 N 1.171 Z: 10 10.484 1.651 0.904 0.662 0.889 0.778 CB 1.076 Z: 17 11.556 1.844 0.420 0.464 0.875 0.625 CB 1.308 17 residues pruned to eliminate duplicates Z: 9 6.929 1.696 0.178 0.506 1.000 0.625 CB 1.220 9 residues pruned to eliminate duplicates Z: 8 3.765 1.671 1.232 0.310 0.571 0.571 CB 0.824 Z: 6 2.979 1.378 0.521 0.485 0.600 0.400 O 1.076 Z: 11 9.336 1.807 0.529 0.535 0.900 0.600 CB 1.147 10 residues pruned to eliminate duplicates Z: 21 11.651 1.825 0.771 0.480 0.850 0.550 CB 0.968 21 residues pruned to eliminate duplicates Z: 10 3.096 1.355 0.368 0.206 0.778 0.333 N 1.014 Z: 16 19.388 1.774 0.842 0.884 1.000 0.467 CB 1.107 16 residues pruned to eliminate duplicates Z: 11 6.277 1.780 0.530 0.354 0.800 0.500 CB 1.066 11 residues pruned to eliminate duplicates Z: 6 3.033 1.811 0.188 0.605 0.800 0.800 CB 0.713 6 residues pruned to eliminate duplicates Z: 6 3.616 1.792 0.256 0.305 0.800 0.400 N 1.115 Z: 8 7.357 1.779 0.647 0.463 0.857 0.714 CB 1.149 8 residues pruned to eliminate duplicates Z: 6 2.938 1.522 0.348 0.344 0.800 0.400 CB 0.948 Z: 6 3.231 1.382 0.482 0.298 0.800 0.400 O 1.105 Z: 23 15.305 1.821 0.690 0.459 0.909 0.682 CB 1.216 23 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 10.984 1.852 0.737 0.896 0.875 0.875 CB 0.988 9 residues pruned to eliminate duplicates Z: 18 21.481 1.987 0.797 0.601 0.941 0.647 CB 1.408 19 residues pruned to eliminate duplicates Z: 9 15.806 1.893 0.796 0.857 1.000 0.750 CB 1.211 9 residues pruned to eliminate duplicates Z: 11 9.903 1.824 0.589 0.761 0.900 0.700 CB 0.952 11 residues pruned to eliminate duplicates Z: 18 23.131 2.010 0.897 0.655 0.941 0.765 CB 1.354 18 residues pruned to eliminate duplicates Z: 10 7.706 1.853 0.775 0.567 0.667 0.556 CB 1.097 10 residues pruned to eliminate duplicates Z: 21 20.826 1.966 0.711 0.618 0.900 0.700 CB 1.376 21 residues pruned to eliminate duplicates Z: 19 21.515 1.939 0.906 0.598 1.000 0.667 CB 1.250 19 residues pruned to eliminate duplicates Z: 21 20.715 1.918 0.879 0.631 0.900 0.700 CB 1.263 21 residues pruned to eliminate duplicates Z: 20 20.334 1.939 0.790 0.614 0.947 0.684 CB 1.273 20 residues pruned to eliminate duplicates Z: 21 24.137 1.948 0.777 0.632 0.950 0.800 CB 1.450 21 residues pruned to eliminate duplicates Z: 20 21.860 1.927 0.811 0.607 0.947 0.789 CB 1.370 20 residues pruned to eliminate duplicates Z: 19 22.505 2.007 0.906 0.591 0.944 0.667 CB 1.345 19 residues pruned to eliminate duplicates Z: 20 22.270 1.968 0.749 0.586 1.000 0.737 CB 1.366 20 residues pruned to eliminate duplicates Z: 18 24.590 2.041 0.811 0.642 1.000 0.882 CB 1.413 18 residues pruned to eliminate duplicates Z: 19 23.683 2.022 0.814 0.617 1.000 0.722 CB 1.363 19 residues pruned to eliminate duplicates Z: 19 21.941 2.049 0.693 0.581 0.944 0.833 CB 1.461 19 residues pruned to eliminate duplicates Z: 18 22.947 2.033 0.875 0.605 0.941 0.647 CB 1.404 18 residues pruned to eliminate duplicates Z: 16 15.203 1.734 0.531 0.736 0.867 0.733 CB 1.381 16 residues pruned to eliminate duplicates Z: 9 4.988 1.473 0.422 0.416 0.750 0.500 CB 1.226 9 residues pruned to eliminate duplicates Z: 20 17.017 1.880 0.504 0.608 0.895 0.684 CB 1.393 20 residues pruned to eliminate duplicates Z: 29 19.237 1.936 0.558 0.611 0.821 0.679 CB 1.321 29 residues pruned to eliminate duplicates Z: 29 24.984 1.918 0.675 0.643 0.929 0.821 CB 1.384 29 residues pruned to eliminate duplicates Z: 28 27.475 1.961 0.809 0.639 0.963 0.741 CB 1.359 28 residues pruned to eliminate duplicates Z: 31 29.748 1.945 0.674 0.734 0.967 0.800 CB 1.399 31 residues pruned to eliminate duplicates Z: 32 25.345 1.924 0.715 0.695 0.839 0.774 CB 1.376 32 residues pruned to eliminate duplicates Z: 33 24.374 1.896 0.681 0.661 0.906 0.656 CB 1.285 33 residues pruned to eliminate duplicates Z: 24 22.858 1.935 0.645 0.663 0.913 0.696 CB 1.410 24 residues pruned to eliminate duplicates Z: 48 27.211 1.921 0.727 0.591 0.830 0.468 CB 1.322 93 residues pruned to eliminate duplicates Z: 31 26.994 1.938 0.674 0.663 0.967 0.700 CB 1.351 31 residues pruned to eliminate duplicates Z: 33 26.687 1.887 0.742 0.667 0.938 0.750 CB 1.312 33 residues pruned to eliminate duplicates Z: 33 27.432 1.899 0.679 0.691 0.969 0.750 CB 1.318 33 residues pruned to eliminate duplicates Z: 31 27.653 1.934 0.803 0.741 0.900 0.667 CB 1.297 31 residues pruned to eliminate duplicates Z: 30 24.939 1.936 0.684 0.682 0.931 0.586 CB 1.291 30 residues pruned to eliminate duplicates Z: 17 18.599 1.902 0.659 0.666 1.000 0.688 CB 1.264 18 residues pruned to eliminate duplicates Z: 6 6.446 1.479 1.217 0.455 0.800 0.600 CA 1.151 6 residues pruned to eliminate duplicates Z: 18 13.308 1.868 0.423 0.499 0.941 0.647 CB 1.291 18 residues pruned to eliminate duplicates Z: 18 16.259 1.859 0.574 0.515 1.000 0.588 CB 1.327 18 residues pruned to eliminate duplicates Z: 6 3.438 1.379 1.037 0.293 0.800 0.600 N 0.863 Z: 12 8.387 1.696 0.635 0.676 0.727 0.636 CB 1.066 Z: 11 15.549 1.828 0.628 0.885 1.000 0.900 CB 1.194 12 residues pruned to eliminate duplicates Z: 11 14.142 1.832 0.529 0.870 1.000 0.800 CB 1.166 11 residues pruned to eliminate duplicates Z: 21 16.332 1.923 0.738 0.674 0.900 0.700 CB 1.034 11 residues pruned to eliminate duplicates Z: 11 15.761 1.865 0.727 0.814 1.000 0.900 CB 1.177 11 residues pruned to eliminate duplicates Z: 30 19.480 1.954 0.549 0.612 0.897 0.759 CB 1.199 21 residues pruned to eliminate duplicates Z: 10 17.728 1.919 0.611 0.880 1.000 0.556 CB 1.385 11 residues pruned to eliminate duplicates Z: 11 14.392 1.867 0.613 0.794 0.900 0.600 CB 1.297 11 residues pruned to eliminate duplicates Z: 14 12.406 1.875 0.771 0.589 0.846 0.462 CB 1.125 14 residues pruned to eliminate duplicates Z: 11 11.962 1.804 0.667 0.782 1.000 0.500 CB 0.982 11 residues pruned to eliminate duplicates Z: 21 13.645 1.916 0.746 0.619 0.950 0.650 CB 0.858 21 residues pruned to eliminate duplicates Z: 21 15.841 1.896 0.741 0.685 0.900 0.800 CB 1.006 19 residues pruned to eliminate duplicates Z: 8 4.077 1.508 0.374 0.458 0.857 0.857 CB 0.906 8 residues pruned to eliminate duplicates Z: 19 16.844 1.977 0.727 0.693 0.889 0.778 CB 1.096 21 residues pruned to eliminate duplicates Z: 9 4.924 1.419 0.697 0.246 0.875 0.250 CA 1.107 9 residues pruned to eliminate duplicates Z: 11 11.532 1.902 0.673 0.557 0.900 0.600 CB 1.204 10 residues pruned to eliminate duplicates Z: 6 3.261 1.374 0.642 0.308 0.800 0.600 N 1.000 6 residues pruned to eliminate duplicates Z: 9 17.446 2.001 0.649 0.639 1.000 0.750 CB 1.641 10 residues pruned to eliminate duplicates Z: 11 9.962 1.929 0.405 0.542 0.800 0.600 CB 1.394 11 residues pruned to eliminate duplicates Z: 28 17.336 1.855 0.592 0.529 0.889 0.667 CB 1.236 28 residues pruned to eliminate duplicates Z: 28 20.215 1.875 0.684 0.584 0.926 0.741 CB 1.228 28 residues pruned to eliminate duplicates Z: 31 22.906 1.917 0.461 0.715 0.967 0.867 CB 1.272 31 residues pruned to eliminate duplicates Z: 21 13.938 1.868 0.537 0.447 0.900 0.650 CB 1.273 21 residues pruned to eliminate duplicates Z: 21 14.945 1.867 0.499 0.488 0.900 0.500 CB 1.343 21 residues pruned to eliminate duplicates Z: 20 18.822 1.946 0.766 0.565 0.842 0.632 CB 1.401 20 residues pruned to eliminate duplicates Z: 33 25.478 1.911 0.636 0.698 0.938 0.750 CB 1.283 33 residues pruned to eliminate duplicates Z: 29 30.234 1.944 0.837 0.735 0.964 0.750 CB 1.344 29 residues pruned to eliminate duplicates 94 residues left after pruning, divided into chains as follows: A: 46 B: 19 C: 29 CC for partial structure against native data = 33.41 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.567, Connect. = 0.727 for dens.mod. cycle 1 = 0.300, Contrast = 0.655, Connect. = 0.751 for dens.mod. cycle 2 = 0.300, Contrast = 0.768, Connect. = 0.777 for dens.mod. cycle 3 = 0.300, Contrast = 0.780, Connect. = 0.779 for dens.mod. cycle 4 = 0.300, Contrast = 0.796, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.799, Connect. = 0.783 for dens.mod. cycle 6 = 0.300, Contrast = 0.807, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.807, Connect. = 0.787 for dens.mod. cycle 8 = 0.300, Contrast = 0.810, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.807, Connect. = 0.789 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 494 peaks > 0.5 sigma used to seed fragment search Space for about 220 unique residues taking solvent into account 112 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 14.476 1.876 0.320 0.496 1.000 0.611 CB 1.383 B: 17 15.802 1.979 0.541 0.634 0.875 0.750 CB 1.305 17 residues pruned to eliminate duplicates C: 10 8.930 1.784 0.584 0.771 0.889 0.667 CB 0.932 D: 30 16.715 1.944 0.563 0.565 0.862 0.655 CB 1.112 E: 11 15.804 1.944 0.796 0.569 0.900 0.700 CB 1.488 F: 19 17.405 1.949 0.504 0.577 1.000 0.611 CB 1.300 18 residues pruned to eliminate duplicates G: 22 22.517 1.908 0.912 0.570 0.952 0.619 CB 1.321 10 residues pruned to eliminate duplicates H: 30 18.637 1.934 0.671 0.615 0.897 0.828 CB 1.071 30 residues pruned to eliminate duplicates I: 16 14.263 2.096 0.590 0.523 0.800 0.667 CB 1.351 J: 6 4.995 1.612 0.454 0.457 1.000 0.600 N 0.997 6 residues pruned to eliminate duplicates K: 16 14.555 1.972 0.650 0.637 0.867 0.733 CB 1.172 15 residues pruned to eliminate duplicates L: 20 18.738 1.959 0.992 0.615 0.842 0.579 CB 1.173 20 residues pruned to eliminate duplicates M: 20 24.911 1.928 0.922 0.616 0.947 0.737 CB 1.459 21 residues pruned to eliminate duplicates N: 10 10.348 1.718 0.798 0.775 1.000 0.556 CB 0.875 10 residues pruned to eliminate duplicates O: 10 12.213 1.797 0.636 0.804 1.000 0.778 CB 1.062 12 residues pruned to eliminate duplicates P: 22 20.059 1.867 0.707 0.571 0.952 0.810 CB 1.346 22 residues pruned to eliminate duplicates Q: 17 18.113 1.697 0.598 0.879 1.000 0.812 CB 1.211 R: 18 18.612 2.010 0.805 0.741 0.941 0.647 CB 1.065 18 residues pruned to eliminate duplicates S: 9 18.645 1.993 0.861 0.898 1.000 1.000 CB 1.271 9 residues pruned to eliminate duplicates T: 28 14.029 1.775 0.326 0.494 0.963 0.519 CB 1.199 28 residues pruned to eliminate duplicates U: 8 9.278 1.791 0.353 0.606 0.857 0.714 O 1.528 8 residues pruned to eliminate duplicates V: 6 5.626 1.875 0.494 0.585 0.800 0.600 N 1.035 W: 10 15.362 1.917 0.809 0.833 1.000 0.889 CB 1.108 10 residues pruned to eliminate duplicates X: 16 17.085 2.030 0.725 0.576 0.867 0.667 CB 1.351 16 residues pruned to eliminate duplicates Y: 18 15.950 1.983 0.754 0.469 0.824 0.588 CB 1.394 18 residues pruned to eliminate duplicates Z: 11 11.919 1.809 0.578 0.593 1.000 0.800 CB 1.208 11 residues pruned to eliminate duplicates Z: 11 13.467 1.752 0.816 0.835 0.900 0.800 CB 1.114 11 residues pruned to eliminate duplicates Z: 18 13.491 1.940 0.502 0.465 0.941 0.647 CB 1.237 18 residues pruned to eliminate duplicates Z: 11 12.762 1.865 0.452 0.875 1.000 0.900 CB 1.084 11 residues pruned to eliminate duplicates Z: 9 10.181 1.654 0.418 0.771 1.000 0.875 CB 1.208 Z: 16 18.014 1.815 0.340 0.906 1.000 0.800 CB 1.360 16 residues pruned to eliminate duplicates Z: 9 9.952 1.772 0.349 0.793 0.875 0.625 CB 1.301 9 residues pruned to eliminate duplicates Z: 6 6.385 2.008 -0.071 0.677 1.000 0.800 CB 1.301 6 residues pruned to eliminate duplicates Z: 6 7.203 1.776 0.577 0.443 0.800 0.400 CA 1.525 Z: 12 17.176 1.818 0.595 0.845 1.000 0.727 CB 1.328 12 residues pruned to eliminate duplicates Z: 16 22.203 1.767 0.851 0.865 1.000 0.667 CB 1.284 16 residues pruned to eliminate duplicates Z: 7 2.814 1.478 0.651 0.207 0.667 0.500 CB 0.998 Z: 18 17.117 1.949 0.510 0.609 1.000 0.647 CB 1.272 19 residues pruned to eliminate duplicates Z: 6 12.473 1.908 0.874 0.637 1.000 0.600 CB 1.372 Z: 13 7.117 1.795 0.693 0.405 0.667 0.500 CB 1.120 8 residues pruned to eliminate duplicates Z: 22 14.225 1.769 0.558 0.550 0.857 0.714 CB 1.251 22 residues pruned to eliminate duplicates Z: 10 6.762 1.714 0.733 0.783 0.889 0.778 CB 0.665 10 residues pruned to eliminate duplicates Z: 7 3.706 1.784 -0.037 0.572 1.000 0.500 CB 0.821 Z: 11 8.497 1.720 0.284 0.575 0.900 0.600 CB 1.258 11 residues pruned to eliminate duplicates Z: 17 13.135 1.872 0.324 0.648 1.000 0.750 CB 1.155 17 residues pruned to eliminate duplicates Z: 6 2.406 1.533 0.287 0.307 0.600 0.200 CB 1.126 Z: 8 3.693 1.426 0.598 0.468 0.714 0.429 CB 0.886 Z: 8 8.974 1.814 0.854 0.592 0.714 0.714 CB 1.293 Z: 17 20.695 1.731 0.853 0.901 1.000 0.500 CB 1.151 17 residues pruned to eliminate duplicates Z: 14 5.525 1.782 0.095 0.370 0.769 0.462 CB 1.173 14 residues pruned to eliminate duplicates Z: 11 12.286 1.789 0.461 0.856 1.000 0.600 CB 1.096 9 residues pruned to eliminate duplicates Z: 10 12.437 1.938 0.744 0.816 0.889 0.778 CB 1.049 10 residues pruned to eliminate duplicates Z: 18 14.875 1.946 0.376 0.595 0.941 0.647 CB 1.308 18 residues pruned to eliminate duplicates Z: 17 20.508 1.805 0.644 0.900 0.938 0.562 CB 1.317 17 residues pruned to eliminate duplicates Z: 13 10.182 1.700 0.291 0.642 1.000 0.667 CB 1.173 10 residues pruned to eliminate duplicates Z: 8 7.814 1.805 0.488 0.769 1.000 0.857 CB 0.866 Z: 18 11.444 1.875 0.229 0.535 1.000 0.588 CB 1.163 18 residues pruned to eliminate duplicates Z: 9 5.250 1.872 0.215 0.494 0.750 0.625 CB 1.095 9 residues pruned to eliminate duplicates Z: 18 20.388 1.939 0.743 0.618 0.941 0.647 CB 1.390 18 residues pruned to eliminate duplicates Z: 17 16.775 1.766 0.652 0.879 0.938 0.688 CB 1.112 17 residues pruned to eliminate duplicates Z: 9 6.226 1.631 0.790 0.395 0.875 0.500 CB 0.963 Z: 18 14.451 1.971 0.890 0.685 0.941 0.765 CB 0.844 18 residues pruned to eliminate duplicates Z: 11 13.388 1.838 0.520 0.831 1.000 0.800 CB 1.139 11 residues pruned to eliminate duplicates Z: 13 10.439 1.788 0.360 0.537 0.917 0.500 CB 1.303 12 residues pruned to eliminate duplicates Z: 11 13.277 1.886 0.732 0.896 1.000 1.000 CB 0.920 11 residues pruned to eliminate duplicates Z: 29 20.187 1.892 0.630 0.588 0.857 0.536 CB 1.326 32 residues pruned to eliminate duplicates Z: 16 18.449 1.799 0.568 0.887 0.933 0.800 CB 1.305 16 residues pruned to eliminate duplicates Z: 11 4.706 1.621 0.557 0.343 0.800 0.600 CB 0.874 12 residues pruned to eliminate duplicates Z: 7 4.006 1.772 0.024 0.624 0.833 0.667 CB 0.962 6 residues pruned to eliminate duplicates Z: 6 3.564 0.935 1.052 0.783 0.800 0.600 C 0.809 Z: 21 17.903 1.872 0.847 0.618 0.900 0.600 CB 1.151 21 residues pruned to eliminate duplicates Z: 31 25.926 1.937 0.624 0.718 0.933 0.900 CB 1.324 31 residues pruned to eliminate duplicates Z: 6 7.972 1.875 0.376 0.776 1.000 0.600 CB 1.083 Z: 12 13.278 1.788 0.659 0.818 0.909 0.818 CB 1.126 12 residues pruned to eliminate duplicates Z: 7 3.820 1.660 0.115 0.320 0.833 0.500 CB 1.233 Z: 17 12.769 1.966 0.624 0.653 0.938 0.750 CB 0.925 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 17.891 1.861 1.014 0.895 1.000 1.000 CB 1.209 9 residues pruned to eliminate duplicates Z: 10 12.144 1.808 0.578 0.770 0.889 0.667 CB 1.256 10 residues pruned to eliminate duplicates Z: 20 20.091 1.970 0.956 0.593 0.895 0.684 CB 1.223 20 residues pruned to eliminate duplicates Z: 19 22.617 2.011 0.803 0.669 0.889 0.722 CB 1.415 19 residues pruned to eliminate duplicates Z: 21 19.004 1.915 0.801 0.610 0.900 0.600 CB 1.233 21 residues pruned to eliminate duplicates Z: 19 23.501 1.985 0.866 0.670 0.944 0.722 CB 1.354 19 residues pruned to eliminate duplicates Z: 21 19.581 1.897 0.825 0.632 0.950 0.750 CB 1.175 21 residues pruned to eliminate duplicates Z: 20 19.334 1.964 0.846 0.520 0.895 0.579 CB 1.341 20 residues pruned to eliminate duplicates Z: 20 22.485 1.932 0.997 0.652 0.895 0.632 CB 1.296 20 residues pruned to eliminate duplicates Z: 24 19.240 1.916 0.996 0.519 0.870 0.609 CB 1.183 24 residues pruned to eliminate duplicates Z: 20 21.701 1.987 1.040 0.649 0.895 0.789 CB 1.195 20 residues pruned to eliminate duplicates Z: 21 23.357 1.915 0.769 0.600 0.950 0.750 CB 1.475 21 residues pruned to eliminate duplicates Z: 17 16.452 1.810 0.758 0.502 0.938 0.750 CB 1.376 17 residues pruned to eliminate duplicates Z: 20 23.846 1.976 0.913 0.591 0.947 0.789 CB 1.401 20 residues pruned to eliminate duplicates Z: 48 32.822 1.963 0.819 0.653 0.915 0.766 CB 1.271 52 residues pruned to eliminate duplicates Z: 6 3.995 1.555 0.486 0.312 1.000 0.600 CA 0.953 6 residues pruned to eliminate duplicates Z: 23 13.834 1.921 0.599 0.472 0.864 0.682 CB 1.144 23 residues pruned to eliminate duplicates Z: 27 23.651 2.016 0.720 0.633 0.885 0.654 CB 1.334 27 residues pruned to eliminate duplicates Z: 27 17.073 1.919 0.508 0.588 0.846 0.731 CB 1.257 27 residues pruned to eliminate duplicates Z: 18 13.661 1.957 0.494 0.494 0.824 0.647 CB 1.385 18 residues pruned to eliminate duplicates Z: 24 14.771 1.926 0.543 0.454 0.870 0.565 CB 1.249 24 residues pruned to eliminate duplicates Z: 19 16.625 2.017 0.536 0.583 0.833 0.500 CB 1.401 19 residues pruned to eliminate duplicates Z: 28 25.976 1.958 0.674 0.684 0.926 0.704 CB 1.392 28 residues pruned to eliminate duplicates Z: 31 29.326 1.973 0.812 0.723 0.933 0.733 CB 1.311 31 residues pruned to eliminate duplicates Z: 14 24.508 1.935 0.868 0.940 1.000 0.846 CB 1.306 14 residues pruned to eliminate duplicates Z: 16 20.134 1.860 0.615 0.924 1.000 0.667 CB 1.215 16 residues pruned to eliminate duplicates Z: 31 23.587 1.972 0.604 0.680 0.900 0.633 CB 1.283 31 residues pruned to eliminate duplicates Z: 33 28.155 1.895 0.834 0.705 0.969 0.594 CB 1.227 33 residues pruned to eliminate duplicates Z: 13 15.955 1.899 0.726 0.879 0.917 0.750 CB 1.111 13 residues pruned to eliminate duplicates Z: 14 15.894 1.864 0.835 0.856 0.846 0.692 CB 1.124 14 residues pruned to eliminate duplicates Z: 32 25.714 1.932 0.827 0.695 0.903 0.484 CB 1.212 32 residues pruned to eliminate duplicates Z: 14 21.389 1.842 0.946 0.845 1.000 0.615 CB 1.231 14 residues pruned to eliminate duplicates Z: 14 20.672 1.876 0.851 0.845 1.000 0.308 CB 1.227 13 residues pruned to eliminate duplicates Z: 16 18.412 1.853 0.750 0.843 0.933 0.467 CB 1.170 16 residues pruned to eliminate duplicates Z: 15 19.331 1.769 0.855 0.780 1.000 0.857 CB 1.230 15 residues pruned to eliminate duplicates Z: 17 18.106 1.941 0.635 0.608 0.938 0.625 CB 1.373 20 residues pruned to eliminate duplicates 7 1.734 1.392 0.274 0.231 0.833 0.333 CA 0.655 ? Z: 7 2.760 1.393 0.601 0.354 0.667 0.333 N 0.888 7 residues pruned to eliminate duplicates Z: 18 15.751 1.934 0.628 0.597 0.882 0.647 CB 1.253 18 residues pruned to eliminate duplicates Z: 18 16.640 1.916 0.525 0.541 0.882 0.647 CB 1.505 18 residues pruned to eliminate duplicates Z: 6 5.263 1.700 0.586 0.343 0.800 0.600 CA 1.295 6 residues pruned to eliminate duplicates Z: 24 13.068 1.717 0.540 0.469 0.870 0.652 CB 1.223 24 residues pruned to eliminate duplicates Z: 18 14.957 1.922 0.447 0.562 0.941 0.706 CB 1.304 18 residues pruned to eliminate duplicates Z: 21 14.086 1.888 0.430 0.528 0.950 0.550 CB 1.194 21 residues pruned to eliminate duplicates Z: 19 14.463 1.871 0.515 0.501 0.944 0.722 CB 1.271 19 residues pruned to eliminate duplicates Z: 10 14.932 1.937 0.559 0.873 1.000 1.000 CB 1.200 10 residues pruned to eliminate duplicates Z: 19 19.704 2.028 0.902 0.748 0.944 0.778 CB 1.022 19 residues pruned to eliminate duplicates Z: 10 13.807 1.869 0.674 0.806 1.000 0.889 CB 1.127 10 residues pruned to eliminate duplicates Z: 33 20.020 1.886 0.651 0.589 0.938 0.656 CB 1.114 34 residues pruned to eliminate duplicates Z: 11 16.716 1.874 0.723 0.883 1.000 1.000 CB 1.183 11 residues pruned to eliminate duplicates Z: 13 16.736 2.017 0.695 0.677 1.000 0.667 CB 1.201 15 residues pruned to eliminate duplicates Z: 10 13.903 1.916 0.599 0.853 0.889 0.778 CB 1.257 10 residues pruned to eliminate duplicates Z: 34 21.677 1.910 0.658 0.638 0.939 0.576 CB 1.115 38 residues pruned to eliminate duplicates Z: 12 16.078 1.905 0.608 0.747 1.000 0.818 CB 1.269 12 residues pruned to eliminate duplicates Z: 25 13.005 1.845 0.539 0.525 0.958 0.625 CB 0.951 25 residues pruned to eliminate duplicates Z: 20 15.957 1.985 0.741 0.631 0.947 0.789 CB 0.989 20 residues pruned to eliminate duplicates Z: 7 7.684 1.316 1.051 0.559 1.000 0.333 N 1.098 Z: 6 4.078 1.548 0.301 0.316 1.000 0.800 CB 1.110 6 residues pruned to eliminate duplicates Z: 9 14.415 1.948 0.760 0.648 0.875 0.750 N 1.479 16 residues pruned to eliminate duplicates 98 residues left after pruning, divided into chains as follows: A: 47 B: 17 C: 34 CC for partial structure against native data = 36.65 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.575, Connect. = 0.727 for dens.mod. cycle 1 = 0.300, Contrast = 0.666, Connect. = 0.755 for dens.mod. cycle 2 = 0.300, Contrast = 0.781, Connect. = 0.780 for dens.mod. cycle 3 = 0.300, Contrast = 0.793, Connect. = 0.782 for dens.mod. cycle 4 = 0.300, Contrast = 0.805, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.808, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.813, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.811, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.813, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.810, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 506 peaks > 0.5 sigma used to seed fragment search Space for about 220 unique residues taking solvent into account 108 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 9.287 1.826 0.523 0.517 0.800 0.700 CB 1.297 B: 26 15.964 1.796 0.383 0.549 0.960 0.600 CB 1.277 C: 15 22.341 1.811 0.639 0.904 1.000 0.929 CB 1.432 D: 35 24.085 1.988 0.632 0.472 0.941 0.647 CB 1.391 E: 10 11.545 2.034 0.544 0.466 0.778 0.444 CB 1.630 10 residues pruned to eliminate duplicates F: 11 8.950 1.816 0.663 0.781 0.900 0.700 CB 0.813 11 residues pruned to eliminate duplicates G: 19 20.143 1.958 0.728 0.537 1.000 0.722 CB 1.353 19 residues pruned to eliminate duplicates H: 8 9.566 1.923 0.185 0.714 0.857 0.857 CB 1.526 8 residues pruned to eliminate duplicates I: 16 20.315 1.721 0.553 0.919 1.000 0.933 CB 1.383 17 residues pruned to eliminate duplicates J: 20 14.504 1.865 0.542 0.501 0.895 0.632 CB 1.292 20 residues pruned to eliminate duplicates K: 6 4.879 1.892 0.430 0.661 1.000 0.600 CB 0.695 L: 12 17.889 1.832 1.149 0.582 0.818 0.636 CB 1.548 M: 19 24.330 1.995 0.799 0.689 0.944 0.722 CB 1.423 19 residues pruned to eliminate duplicates N: 18 13.203 1.863 0.478 0.539 0.941 0.588 CB 1.189 18 residues pruned to eliminate duplicates O: 17 21.398 1.786 0.652 0.902 0.938 0.688 CB 1.380 16 residues pruned to eliminate duplicates P: 11 12.286 1.889 0.412 0.790 1.000 0.800 CB 1.129 13 residues pruned to eliminate duplicates Q: 30 14.291 1.834 0.643 0.404 0.793 0.552 CB 1.228 30 residues pruned to eliminate duplicates R: 19 12.918 1.966 0.655 0.437 0.778 0.611 CB 1.285 19 residues pruned to eliminate duplicates S: 22 20.829 1.893 0.744 0.548 1.000 0.667 CB 1.313 21 residues pruned to eliminate duplicates T: 17 10.182 1.599 0.761 0.401 0.875 0.688 CB 1.147 17 residues pruned to eliminate duplicates U: 14 6.161 1.520 0.415 0.415 0.846 0.462 CB 1.026 V: 20 21.291 1.944 0.959 0.609 0.947 0.684 CB 1.220 20 residues pruned to eliminate duplicates W: 10 14.725 1.810 0.792 0.889 1.000 0.667 CB 1.090 X: 9 18.055 1.958 0.868 0.907 1.000 0.625 CB 1.240 10 residues pruned to eliminate duplicates Y: 35 21.041 1.926 0.733 0.602 0.941 0.559 CB 1.043 20 residues pruned to eliminate duplicates Z: 10 14.317 1.911 0.531 0.823 1.000 0.778 CB 1.232 10 residues pruned to eliminate duplicates Z: 17 14.211 1.848 0.587 0.549 0.812 0.688 CB 1.422 17 residues pruned to eliminate duplicates Z: 9 15.713 1.923 0.589 0.873 1.000 0.875 CB 1.324 9 residues pruned to eliminate duplicates Z: 19 15.074 1.868 0.541 0.626 0.944 0.722 CB 1.160 19 residues pruned to eliminate duplicates Z: 13 7.996 1.727 0.578 0.776 0.833 0.500 CB 0.796 13 residues pruned to eliminate duplicates Z: 10 13.521 1.759 0.918 0.776 0.778 0.556 CB 1.345 10 residues pruned to eliminate duplicates Z: 7 5.865 1.884 0.394 0.345 0.667 0.333 CA 1.618 Z: 11 13.669 1.808 0.705 0.821 1.000 0.700 CB 1.062 11 residues pruned to eliminate duplicates Z: 15 11.660 1.842 0.386 0.565 0.857 0.571 CB 1.337 17 residues pruned to eliminate duplicates Z: 16 17.010 1.730 0.590 0.865 1.000 0.800 CB 1.169 17 residues pruned to eliminate duplicates Z: 17 13.677 2.001 0.446 0.530 0.875 0.500 CB 1.311 17 residues pruned to eliminate duplicates Z: 9 12.044 1.790 0.560 0.867 1.000 0.875 CB 1.116 9 residues pruned to eliminate duplicates Z: 25 16.500 1.868 0.474 0.507 0.875 0.625 CB 1.388 25 residues pruned to eliminate duplicates Z: 18 16.191 1.860 0.473 0.644 1.000 0.588 CB 1.253 18 residues pruned to eliminate duplicates Z: 19 17.746 1.876 0.637 0.566 0.944 0.667 CB 1.352 19 residues pruned to eliminate duplicates Z: 11 11.706 1.709 0.742 0.768 0.900 0.800 CB 1.089 11 residues pruned to eliminate duplicates Z: 6 3.375 1.794 0.273 0.385 0.600 0.600 O 1.244 7 residues pruned to eliminate duplicates Z: 24 18.186 1.900 0.704 0.638 0.913 0.739 CB 1.127 24 residues pruned to eliminate duplicates Z: 15 20.587 1.799 0.778 0.921 0.929 0.500 CB 1.304 15 residues pruned to eliminate duplicates Z: 16 17.672 1.742 0.547 0.864 1.000 0.867 CB 1.241 16 residues pruned to eliminate duplicates Z: 16 20.087 1.828 0.636 0.916 0.933 0.800 CB 1.312 16 residues pruned to eliminate duplicates Z: 12 10.827 1.797 0.480 0.675 0.818 0.636 CB 1.277 12 residues pruned to eliminate duplicates Z: 7 5.364 2.023 0.180 0.434 1.000 0.500 CB 0.982 7 residues pruned to eliminate duplicates Z: 15 16.394 1.796 0.343 0.909 0.929 0.929 CB 1.388 15 residues pruned to eliminate duplicates Z: 6 2.934 1.452 0.190 0.779 0.800 0.600 CB 0.742 Z: 9 12.831 1.804 0.742 0.875 0.875 0.875 CB 1.200 9 residues pruned to eliminate duplicates Z: 19 12.448 1.866 0.828 0.558 0.944 0.722 CB 0.861 19 residues pruned to eliminate duplicates Z: 15 12.970 1.736 0.147 0.916 0.929 0.929 CB 1.324 15 residues pruned to eliminate duplicates Z: 16 20.038 1.742 0.852 0.848 0.933 0.667 CB 1.275 16 residues pruned to eliminate duplicates Z: 9 8.285 1.855 0.324 0.852 0.750 0.750 CB 1.177 9 residues pruned to eliminate duplicates Z: 10 11.610 1.968 0.457 0.644 0.889 0.889 CB 1.328 10 residues pruned to eliminate duplicates Z: 10 4.736 1.433 0.361 0.435 0.778 0.556 CB 1.113 Z: 10 8.551 2.021 0.499 0.360 0.778 0.667 CB 1.406 10 residues pruned to eliminate duplicates Z: 6 3.815 1.559 0.568 0.514 0.800 0.600 CB 0.861 Z: 15 6.911 1.725 0.382 0.362 0.786 0.286 CB 1.144 9 residues pruned to eliminate duplicates Z: 24 10.712 1.739 0.454 0.407 0.826 0.478 CB 1.179 24 residues pruned to eliminate duplicates Z: 7 3.902 1.782 0.186 0.387 0.667 0.500 CB 1.275 7 residues pruned to eliminate duplicates Z: 22 22.147 1.911 0.934 0.625 0.952 0.667 CB 1.220 22 residues pruned to eliminate duplicates Z: 21 14.871 1.820 0.441 0.514 0.950 0.500 CB 1.316 21 residues pruned to eliminate duplicates Z: 8 8.144 1.693 0.686 0.535 0.857 0.571 CA 1.216 8 residues pruned to eliminate duplicates Z: 21 14.502 1.876 0.565 0.548 0.850 0.650 CB 1.240 21 residues pruned to eliminate duplicates Z: 13 10.380 1.750 0.410 0.558 0.750 0.583 O 1.530 13 residues pruned to eliminate duplicates 6 1.492 1.626 -0.008 0.478 0.800 0.400 CB 0.529 ? Z: 26 15.574 1.885 0.590 0.494 0.840 0.520 CB 1.245 26 residues pruned to eliminate duplicates Z: 20 16.866 1.864 0.502 0.557 1.000 0.579 CB 1.308 19 residues pruned to eliminate duplicates Z: 10 4.599 1.489 0.314 0.469 0.667 0.444 CB 1.212 Z: 11 18.196 1.746 0.987 0.675 1.000 0.700 CB 1.412 Z: 10 12.114 1.996 0.260 0.649 1.000 0.667 CB 1.397 10 residues pruned to eliminate duplicates Z: 12 6.059 1.654 0.500 0.463 0.909 0.455 CB 0.841 4 residues pruned to eliminate duplicates Z: 7 2.446 1.657 0.571 0.426 0.667 0.500 CB 0.622 7 residues pruned to eliminate duplicates Z: 13 11.384 1.886 0.363 0.499 0.917 0.750 CB 1.396 13 residues pruned to eliminate duplicates Z: 10 9.154 1.814 0.693 0.540 0.889 0.667 CB 1.074 Z: 35 18.870 1.877 0.596 0.593 0.882 0.647 CB 1.120 35 residues pruned to eliminate duplicates Z: 10 8.754 1.554 0.570 0.593 0.889 0.667 CB 1.231 Using tripeptides from previous cycle as seeds Z: 12 9.303 1.515 0.924 0.815 0.818 0.727 CB 0.894 12 residues pruned to eliminate duplicates Z: 13 12.007 1.697 0.686 0.722 0.917 0.583 CB 1.081 13 residues pruned to eliminate duplicates Z: 19 16.730 1.937 0.458 0.603 0.944 0.611 CB 1.340 19 residues pruned to eliminate duplicates Z: 20 17.705 2.020 0.435 0.578 0.895 0.789 CB 1.453 20 residues pruned to eliminate duplicates Z: 21 16.556 1.926 0.633 0.533 0.950 0.550 CB 1.199 21 residues pruned to eliminate duplicates Z: 22 20.334 1.900 0.764 0.581 0.952 0.714 CB 1.286 33 residues pruned to eliminate duplicates Z: 21 25.822 1.940 0.829 0.664 1.000 0.700 CB 1.398 21 residues pruned to eliminate duplicates Z: 15 18.447 1.895 0.851 0.572 0.929 0.714 CB 1.412 15 residues pruned to eliminate duplicates Z: 20 24.144 1.973 0.815 0.660 1.000 0.789 CB 1.333 20 residues pruned to eliminate duplicates Z: 22 24.323 1.929 0.820 0.586 1.000 0.762 CB 1.392 22 residues pruned to eliminate duplicates Z: 20 21.969 2.003 0.891 0.581 0.895 0.789 CB 1.375 20 residues pruned to eliminate duplicates Z: 20 28.445 2.036 0.889 0.710 1.000 0.737 CB 1.402 20 residues pruned to eliminate duplicates Z: 25 20.454 1.921 0.830 0.597 0.958 0.625 CB 1.130 25 residues pruned to eliminate duplicates Z: 19 28.008 2.016 0.954 0.698 1.000 0.833 CB 1.398 19 residues pruned to eliminate duplicates Z: 21 22.558 1.939 0.791 0.644 0.950 0.800 CB 1.336 21 residues pruned to eliminate duplicates Z: 44 30.196 1.958 0.793 0.585 0.907 0.674 CB 1.334 54 residues pruned to eliminate duplicates Z: 25 23.186 1.989 0.876 0.502 0.833 0.667 CB 1.520 25 residues pruned to eliminate duplicates Z: 36 21.871 1.970 0.717 0.507 0.829 0.600 CB 1.310 36 residues pruned to eliminate duplicates Z: 35 26.099 1.959 0.906 0.490 0.853 0.618 CB 1.420 35 residues pruned to eliminate duplicates Z: 28 23.407 1.941 0.714 0.609 0.889 0.593 CB 1.375 28 residues pruned to eliminate duplicates Z: 28 14.918 1.854 0.600 0.525 0.778 0.556 CB 1.214 28 residues pruned to eliminate duplicates Z: 18 17.262 1.996 0.774 0.567 0.882 0.706 CB 1.255 18 residues pruned to eliminate duplicates Z: 28 26.584 1.951 0.771 0.658 0.926 0.741 CB 1.381 28 residues pruned to eliminate duplicates Z: 26 20.425 1.903 0.704 0.563 0.880 0.760 CB 1.346 26 residues pruned to eliminate duplicates Z: 23 17.431 1.904 0.786 0.495 0.864 0.682 CB 1.271 23 residues pruned to eliminate duplicates Z: 20 19.856 1.990 0.779 0.605 0.842 0.789 CB 1.383 20 residues pruned to eliminate duplicates Z: 29 24.748 1.947 0.667 0.654 0.893 0.571 CB 1.398 29 residues pruned to eliminate duplicates Z: 39 24.733 1.931 0.839 0.523 0.842 0.579 CB 1.311 77 residues pruned to eliminate duplicates Z: 19 18.407 1.821 0.554 0.733 0.944 0.667 CB 1.316 19 residues pruned to eliminate duplicates Z: 29 25.859 1.951 0.765 0.642 0.929 0.643 CB 1.338 29 residues pruned to eliminate duplicates Z: 27 28.430 1.965 0.860 0.708 0.962 0.769 CB 1.314 27 residues pruned to eliminate duplicates Z: 25 21.792 1.978 0.647 0.601 0.917 0.667 CB 1.353 25 residues pruned to eliminate duplicates Z: 31 25.662 1.914 0.814 0.644 0.900 0.700 CB 1.311 31 residues pruned to eliminate duplicates Z: 24 20.351 1.944 0.761 0.675 0.913 0.739 CB 1.155 24 residues pruned to eliminate duplicates Z: 33 28.194 1.903 0.861 0.683 0.906 0.781 CB 1.312 33 residues pruned to eliminate duplicates Z: 32 28.500 1.932 0.775 0.681 0.968 0.774 CB 1.306 32 residues pruned to eliminate duplicates Z: 32 30.092 1.915 0.852 0.713 0.968 0.613 CB 1.299 32 residues pruned to eliminate duplicates Z: 23 22.064 1.958 0.723 0.685 0.864 0.409 CB 1.362 23 residues pruned to eliminate duplicates Z: 31 26.975 1.953 0.848 0.716 0.867 0.533 CB 1.295 31 residues pruned to eliminate duplicates Z: 14 20.054 1.824 0.879 0.857 0.923 0.154 CB 1.295 14 residues pruned to eliminate duplicates Z: 30 22.928 1.956 0.806 0.702 0.828 0.586 CB 1.212 30 residues pruned to eliminate duplicates Z: 12 14.785 1.747 0.766 0.803 0.818 0.182 CB 1.355 12 residues pruned to eliminate duplicates Z: 8 6.116 1.677 0.413 0.384 0.857 0.429 CB 1.288 8 residues pruned to eliminate duplicates Z: 28 15.150 1.862 0.616 0.507 0.741 0.481 CB 1.299 28 residues pruned to eliminate duplicates Z: 51 33.960 1.915 0.770 0.627 0.960 0.540 CB 1.309 52 residues pruned to eliminate duplicates Z: 6 3.383 1.472 0.469 0.380 0.800 0.200 O 0.994 6 residues pruned to eliminate duplicates Z: 11 8.528 1.854 0.648 0.400 0.700 0.400 CB 1.400 11 residues pruned to eliminate duplicates Z: 22 15.555 1.760 0.502 0.593 0.952 0.619 CB 1.234 22 residues pruned to eliminate duplicates Z: 9 9.991 2.041 0.426 0.512 0.750 0.500 CB 1.600 10 residues pruned to eliminate duplicates Z: 6 5.058 1.486 0.754 0.399 1.000 0.800 N 0.966 6 residues pruned to eliminate duplicates Z: 19 14.837 1.881 0.477 0.529 0.889 0.722 CB 1.376 19 residues pruned to eliminate duplicates Z: 18 18.007 1.909 0.501 0.652 1.000 0.706 CB 1.324 17 residues pruned to eliminate duplicates Z: 10 12.612 1.834 0.716 0.870 1.000 0.778 CB 0.975 Z: 11 15.012 1.866 0.706 0.852 1.000 0.700 CB 1.103 10 residues pruned to eliminate duplicates Z: 10 14.087 1.874 0.604 0.868 1.000 1.000 CB 1.142 11 residues pruned to eliminate duplicates Z: 10 17.491 1.934 0.709 0.895 1.000 0.778 CB 1.264 10 residues pruned to eliminate duplicates Z: 10 16.410 1.926 0.640 0.871 1.000 0.778 CB 1.264 10 residues pruned to eliminate duplicates Z: 19 13.623 1.947 0.376 0.595 0.944 0.722 CB 1.159 10 residues pruned to eliminate duplicates Z: 9 18.898 2.005 0.759 0.906 1.000 1.000 CB 1.348 9 residues pruned to eliminate duplicates Z: 34 24.985 1.959 0.674 0.602 0.970 0.636 CB 1.241 19 residues pruned to eliminate duplicates Z: 12 14.615 1.913 0.675 0.700 0.909 0.818 CB 1.261 12 residues pruned to eliminate duplicates Z: 34 23.402 1.956 0.694 0.636 0.970 0.606 CB 1.116 33 residues pruned to eliminate duplicates Z: 6 3.953 1.637 0.173 0.156 1.000 0.600 CB 1.404 6 residues pruned to eliminate duplicates Z: 34 16.918 1.925 0.502 0.585 0.848 0.697 CB 1.106 34 residues pruned to eliminate duplicates Z: 34 21.726 1.952 0.722 0.604 0.939 0.727 CB 1.085 34 residues pruned to eliminate duplicates Z: 15 11.224 1.822 0.539 0.609 0.786 0.714 CB 1.228 15 residues pruned to eliminate duplicates Z: 34 18.433 1.922 0.639 0.574 0.879 0.636 CB 1.079 34 residues pruned to eliminate duplicates Z: 24 13.232 1.771 0.531 0.460 0.826 0.478 CB 1.283 16 residues pruned to eliminate duplicates 106 residues left after pruning, divided into chains as follows: A: 50 B: 13 C: 43 CC for partial structure against native data = 36.06 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.569, Connect. = 0.729 for dens.mod. cycle 1 TimeTaking 25.38