null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:58:49 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: ./2hag-2.8-parrot-hancs/2hag-2.8-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2hag-2.8-parrot-hancs/2hag-2.8-parrot-hancs.ins Phases from ./2hag-2.8-parrot-hancs/2hag-2.8-parrot-hancs.phi Native data from ./2hag-2.8-parrot-hancs/2hag-2.8-parrot-hancs.hkl Listing output to ./2hag-2.8-parrot-hancs/2hag-2.8-parrot-hancs.lst Phases output to ./2hag-2.8-parrot-hancs/2hag-2.8-parrot-hancs.phs Poly-Ala trace output to ./2hag-2.8-parrot-hancs/2hag-2.8-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 21 2 Allowed origin shift code: 9 13982 Reflections read from file ./2hag-2.8-parrot-hancs/2hag-2.8-parrot-hancs.phi 13982 Reflections read from file ./2hag-2.8-parrot-hancs/2hag-2.8-parrot-hancs.hkl 13982 Unique data, highest resolution = 2.750 Angstroms Anisotropic scaling: intensities multiplied by -0.000027h^2 -0.000027k^2 +0.000065l^2 +0.000000kl +0.000000hl +0.000000hk 36 Reflections with d > 2.950 and 0 in range 2.950 > d > 2.750 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 16 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.535 ** -f missing ?? ** = 0.300, Contrast = 0.182, Connect. = 0.524 for dens.mod. cycle 1 = 0.300, Contrast = 0.267, Connect. = 0.568 for dens.mod. cycle 2 = 0.300, Contrast = 0.495, Connect. = 0.680 for dens.mod. cycle 3 = 0.300, Contrast = 0.620, Connect. = 0.713 for dens.mod. cycle 4 = 0.300, Contrast = 0.699, Connect. = 0.730 for dens.mod. cycle 5 = 0.300, Contrast = 0.754, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.791, Connect. = 0.750 for dens.mod. cycle 7 = 0.300, Contrast = 0.818, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.838, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.852, Connect. = 0.763 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 836 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 236 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.191 1.768 0.866 0.777 0.600 0.400 O 1.450 B: 8 7.440 1.560 0.637 0.792 1.000 0.714 O 0.852 C: 8 4.810 1.529 0.420 0.369 0.857 0.429 CB 1.125 D: 9 15.509 1.860 0.481 0.874 1.000 0.875 O 1.449 E: 8 8.614 1.600 0.984 0.772 0.714 0.571 O 1.129 8 residues pruned to eliminate duplicates F: 6 4.343 1.603 0.697 0.299 0.800 0.400 CB 1.118 G: 8 6.258 1.668 0.541 0.430 0.714 0.571 N 1.385 H: 10 10.264 1.632 0.595 0.736 0.889 0.333 O 1.197 10 residues pruned to eliminate duplicates I: 7 2.407 1.584 0.395 0.374 0.500 0.500 O 1.017 J: 8 2.997 1.580 0.442 0.377 0.714 0.571 CB 0.794 K: 6 3.405 1.504 0.439 0.146 0.800 0.600 O 1.361 L: 16 9.595 1.733 0.379 0.407 0.867 0.400 CB 1.318 M: 6 4.937 1.752 0.209 0.481 0.800 0.600 N 1.328 N: 7 13.435 1.849 0.774 0.804 1.000 0.667 O 1.283 8 residues pruned to eliminate duplicates O: 6 4.958 1.687 0.573 0.491 0.600 0.600 CB 1.405 P: 15 6.805 1.662 0.309 0.423 0.929 0.571 CB 0.976 Q: 6 2.745 1.545 0.290 0.674 0.600 0.600 CB 0.874 R: 10 4.709 1.494 0.569 0.370 0.667 0.333 CB 1.154 S: 6 2.787 1.628 0.490 0.375 0.600 0.400 CB 0.979 T: 14 5.634 1.621 0.680 0.411 0.538 0.385 CB 1.169 U: 8 11.774 1.644 0.824 0.651 1.000 0.714 O 1.289 V: 6 3.562 1.086 0.824 0.745 1.000 0.400 N 0.646 W: 6 8.624 1.626 0.847 0.673 1.000 1.000 CB 1.095 X: 6 5.237 1.623 0.223 0.770 0.800 0.600 CB 1.161 8 residues pruned to eliminate duplicates 6 1.472 1.313 0.875 0.328 0.600 0.400 CB 0.538 ? Y: 17 8.013 1.664 0.571 0.344 0.812 0.562 CB 1.117 8 residues pruned to eliminate duplicates Z: 15 10.150 1.590 0.750 0.513 0.786 0.429 CB 1.225 8 residues pruned to eliminate duplicates Z: 8 4.666 1.523 0.962 0.336 0.571 0.429 N 1.235 Z: 9 3.914 1.681 -0.081 0.620 1.000 0.625 CB 0.800 Z: 7 4.298 1.434 0.534 0.443 0.833 0.500 CB 1.014 Z: 8 7.096 1.628 0.632 0.442 0.857 0.286 O 1.250 Z: 13 8.050 1.607 0.749 0.340 0.750 0.500 CB 1.313 Z: 6 2.682 1.258 0.460 0.383 0.800 0.400 CB 0.925 Z: 8 4.407 1.491 0.801 0.347 0.571 0.571 O 1.283 Z: 6 2.835 1.751 0.583 0.255 0.600 0.200 CB 1.009 Z: 7 3.300 1.504 0.589 0.368 0.667 0.333 CB 0.974 Z: 15 9.149 1.617 0.330 0.497 0.929 0.643 CB 1.227 Z: 8 3.015 1.565 0.323 0.226 0.714 0.429 CB 1.061 8 residues pruned to eliminate duplicates Z: 8 7.405 1.640 0.414 0.504 1.000 0.429 CB 1.201 Z: 7 4.549 1.523 0.247 0.580 0.833 0.500 CB 1.087 8 1.790 1.440 0.173 0.233 0.429 0.429 CB 1.275 ? Z: 6 5.542 1.628 0.144 0.769 1.000 0.600 CB 1.049 Z: 7 3.525 1.545 0.415 0.741 0.667 0.500 CB 0.796 Z: 6 2.619 1.492 0.150 0.643 0.800 0.600 CB 0.747 Z: 6 4.281 1.497 0.602 0.805 0.800 0.800 O 0.764 Z: 6 4.910 1.377 0.718 0.727 0.800 0.600 N 0.945 Z: 11 6.302 1.631 0.340 0.563 0.800 0.500 CB 1.072 11 residues pruned to eliminate duplicates Z: 6 3.813 1.552 0.421 0.368 0.800 0.600 CB 1.114 5 residues pruned to eliminate duplicates Z: 9 4.404 1.640 0.459 0.253 0.750 0.375 N 1.153 Z: 8 5.553 1.465 0.657 0.736 0.714 0.571 O 0.979 Z: 6 2.711 1.466 0.206 0.492 0.800 0.400 CB 0.863 Z: 7 2.784 1.453 0.759 0.235 0.833 0.500 CB 0.726 Z: 9 4.735 1.637 0.309 0.324 0.750 0.375 N 1.265 Z: 12 6.283 1.524 0.205 0.529 0.818 0.455 CB 1.226 3 residues pruned to eliminate duplicates Z: 8 3.740 1.721 -0.140 0.563 0.857 0.571 CB 1.048 8 residues pruned to eliminate duplicates Z: 12 5.901 1.575 0.261 0.407 0.909 0.636 N 1.086 Z: 7 2.402 1.477 0.167 0.213 0.833 0.333 CB 0.958 Z: 15 9.643 1.672 0.645 0.392 0.857 0.500 CB 1.225 15 residues pruned to eliminate duplicates Z: 6 2.659 1.382 0.071 0.324 0.800 0.400 CB 1.219 Z: 16 9.354 1.704 0.697 0.397 0.733 0.267 CB 1.270 3 residues pruned to eliminate duplicates Z: 7 4.450 1.519 0.420 0.709 0.667 0.333 CB 1.045 Z: 7 4.416 1.741 0.419 0.405 0.833 0.333 CB 0.967 5 residues pruned to eliminate duplicates Z: 8 5.831 1.833 0.193 0.376 0.857 0.714 CB 1.342 8 residues pruned to eliminate duplicates 142 residues left after pruning, divided into chains as follows: A: 16 B: 8 C: 7 D: 6 E: 6 F: 6 G: 16 H: 7 I: 7 J: 15 K: 31 L: 17 CC for partial structure against native data = 15.95 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.627, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.771, Connect. = 0.717 for dens.mod. cycle 2 = 0.300, Contrast = 0.863, Connect. = 0.746 for dens.mod. cycle 3 = 0.300, Contrast = 0.877, Connect. = 0.752 for dens.mod. cycle 4 = 0.300, Contrast = 0.884, Connect. = 0.755 for dens.mod. cycle 5 = 0.300, Contrast = 0.883, Connect. = 0.757 for dens.mod. cycle 6 = 0.300, Contrast = 0.882, Connect. = 0.759 for dens.mod. cycle 7 = 0.300, Contrast = 0.877, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.874, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.871, Connect. = 0.762 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 879 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 210 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 16.323 1.950 0.543 0.841 1.000 0.700 CB 1.279 B: 8 6.943 1.661 0.619 0.442 1.000 0.714 O 1.036 C: 8 9.777 1.878 0.456 0.878 1.000 0.714 CB 0.980 D: 10 8.236 1.765 0.483 0.741 0.889 0.556 CB 0.951 10 residues pruned to eliminate duplicates 6 1.712 1.602 -0.134 0.451 0.600 0.600 CB 0.967 ? E: 14 7.139 1.868 0.303 0.346 0.615 0.231 N 1.563 12 residues pruned to eliminate duplicates F: 9 8.343 1.658 0.836 0.578 0.750 0.375 CB 1.199 G: 12 5.507 1.411 0.386 0.605 0.909 0.455 CB 0.845 H: 13 6.195 1.734 0.711 0.307 0.750 0.417 CB 0.996 8 residues pruned to eliminate duplicates I: 10 6.542 1.841 0.233 0.370 1.000 0.556 CB 1.105 J: 6 6.503 2.036 0.247 0.668 0.800 0.800 CB 1.226 6 residues pruned to eliminate duplicates K: 7 8.231 1.519 0.636 0.846 1.000 0.667 CB 1.005 L: 6 4.143 1.790 0.400 0.563 0.600 0.600 N 1.158 6 residues pruned to eliminate duplicates M: 9 7.956 1.775 0.665 0.712 0.750 0.500 CB 1.047 8 residues pruned to eliminate duplicates N: 7 4.782 1.896 0.765 0.207 0.667 0.333 CB 1.237 O: 7 5.945 1.521 0.357 0.525 1.000 1.000 N 1.147 P: 7 3.429 2.003 0.383 0.736 0.833 0.833 CB 0.491 Q: 6 7.246 1.823 0.543 0.401 0.800 0.600 O 1.599 7 residues pruned to eliminate duplicates R: 7 4.992 1.699 0.152 0.573 0.833 0.833 O 1.164 6 residues pruned to eliminate duplicates S: 6 3.913 1.747 0.190 0.294 0.800 0.400 N 1.325 T: 6 10.112 1.564 1.031 0.828 1.000 0.800 CB 1.072 U: 6 4.834 1.717 0.105 0.753 1.000 0.400 CB 0.910 V: 6 5.170 1.693 0.074 0.653 0.800 0.800 O 1.378 W: 12 5.364 1.701 0.317 0.493 0.909 0.545 CB 0.800 X: 9 8.076 1.934 0.141 0.567 0.875 0.750 CB 1.387 Y: 8 6.431 1.801 0.242 0.561 1.000 0.571 CB 1.025 8 residues pruned to eliminate duplicates Z: 15 4.712 1.821 0.259 0.306 0.643 0.286 CB 1.060 21 residues pruned to eliminate duplicates Z: 6 6.281 1.432 0.789 0.835 1.000 1.000 CB 0.821 Z: 8 3.918 1.611 0.090 0.469 0.714 0.429 CB 1.218 Z: 6 2.154 1.861 -0.100 0.372 0.600 0.200 CB 1.100 Z: 20 7.462 1.707 0.459 0.366 0.789 0.474 CB 1.006 Z: 9 4.698 1.490 0.258 0.419 0.875 0.375 CB 1.102 Z: 6 4.636 1.890 0.478 0.546 0.600 0.600 CB 1.182 Z: 12 8.268 1.597 0.388 0.434 0.909 0.545 N 1.325 8 residues pruned to eliminate duplicates Z: 10 6.431 1.815 0.057 0.381 0.889 0.444 O 1.428 10 residues pruned to eliminate duplicates Z: 9 2.879 1.638 0.210 0.332 0.500 0.375 CB 1.234 Z: 13 8.482 1.716 0.568 0.497 0.917 0.583 CB 0.996 11 residues pruned to eliminate duplicates Z: 16 6.900 1.763 0.322 0.324 0.800 0.400 CB 1.159 16 residues pruned to eliminate duplicates Z: 15 5.324 1.597 0.029 0.569 0.929 0.500 CB 0.873 Z: 9 6.899 1.797 0.374 0.595 0.875 0.625 CB 1.031 9 residues pruned to eliminate duplicates Z: 8 3.007 1.517 0.337 0.208 0.714 0.571 N 1.108 6 1.850 1.254 0.918 0.320 0.600 0.600 O 0.700 ? Z: 10 3.444 1.695 0.490 0.170 0.556 0.222 CB 1.221 Z: 7 3.409 1.690 0.534 0.369 0.667 0.500 CB 0.926 8 1.974 1.175 0.179 0.435 0.714 0.429 C 0.806 ? Z: 9 4.000 1.522 0.436 0.659 0.875 0.625 CB 0.638 Z: 12 3.174 1.594 0.286 0.316 0.545 0.182 CB 1.048 Z: 12 5.255 1.713 0.201 0.429 0.909 0.636 CB 0.911 9 residues pruned to eliminate duplicates Z: 17 4.095 1.605 0.519 0.214 0.562 0.250 N 1.046 Z: 11 5.058 1.534 0.184 0.486 1.000 0.500 CB 0.893 Z: 7 4.785 1.302 0.677 0.848 0.833 0.500 CB 0.796 6 1.382 1.356 0.668 0.413 0.600 0.600 CB 0.498 ? Z: 6 5.394 1.334 0.565 0.679 1.000 0.600 O 0.980 Z: 10 9.344 2.057 0.323 0.668 0.667 0.667 CB 1.469 10 residues pruned to eliminate duplicates Z: 6 7.674 1.331 1.076 0.782 0.800 0.600 N 1.211 Z: 12 5.575 1.649 0.561 0.426 0.727 0.545 CB 0.970 14 residues pruned to eliminate duplicates Z: 6 2.659 1.696 0.286 0.215 0.600 0.400 CB 1.271 6 residues pruned to eliminate duplicates Z: 6 2.474 1.505 0.429 0.441 0.800 0.800 CB 0.684 Z: 7 2.174 1.923 0.130 0.251 0.833 0.167 CB 0.652 6 1.459 1.687 0.479 0.281 0.800 0.400 N 0.419 ? 7 1.935 1.345 -0.045 0.265 0.667 0.500 O 1.206 ? Z: 7 2.940 1.259 1.060 0.328 0.833 0.667 CB 0.670 6 1.937 1.461 0.471 0.288 0.800 0.600 CB 0.640 ? Z: 14 7.025 1.752 0.154 0.539 0.923 0.462 CB 1.005 Z: 8 2.140 1.486 0.009 0.217 0.714 0.571 N 1.054 Z: 6 3.314 1.821 0.176 0.493 0.800 0.600 CB 0.871 6 residues pruned to eliminate duplicates Z: 7 2.912 1.355 0.198 0.459 0.833 0.500 CB 0.916 Z: 16 5.584 1.721 0.379 0.369 0.667 0.400 CB 1.049 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 5.569 1.524 0.731 0.432 0.857 0.429 CB 0.999 6 residues pruned to eliminate duplicates 6 1.004 1.232 0.780 0.260 0.800 0.400 O 0.337 ? Z: 10 12.880 1.962 0.623 0.716 0.889 0.667 O 1.247 27 residues pruned to eliminate duplicates Z: 9 11.217 2.102 0.410 0.597 0.750 0.250 N 1.626 9 residues pruned to eliminate duplicates Z: 14 16.244 1.908 0.724 0.598 1.000 0.462 CB 1.248 11 residues pruned to eliminate duplicates Z: 10 17.710 2.080 0.573 0.831 1.000 0.778 CB 1.356 11 residues pruned to eliminate duplicates Z: 9 17.948 2.259 0.699 0.749 0.875 0.750 CB 1.513 9 residues pruned to eliminate duplicates Z: 10 13.424 2.093 0.532 0.750 0.778 0.444 CB 1.436 17 residues pruned to eliminate duplicates Z: 6 3.521 1.812 0.261 0.722 0.600 0.200 CB 0.940 6 residues pruned to eliminate duplicates Z: 7 5.566 1.848 0.400 0.441 0.833 0.167 CB 1.121 Z: 6 4.831 1.609 0.162 0.746 0.800 0.600 CB 1.160 7 residues pruned to eliminate duplicates Z: 7 4.613 1.740 0.443 0.552 0.833 0.667 CB 0.856 6 residues pruned to eliminate duplicates Z: 10 10.968 1.644 0.660 0.789 1.000 0.444 O 1.040 9 residues pruned to eliminate duplicates Z: 8 10.048 1.881 0.094 0.839 1.000 0.714 CB 1.378 8 residues pruned to eliminate duplicates Z: 9 8.128 1.880 0.040 0.568 0.875 0.750 O 1.572 9 residues pruned to eliminate duplicates Z: 11 9.228 1.754 0.436 0.442 1.000 0.500 CB 1.229 11 residues pruned to eliminate duplicates Z: 25 7.205 1.684 0.455 0.227 0.708 0.208 CB 1.165 25 residues pruned to eliminate duplicates Z: 16 5.479 1.805 0.295 0.235 0.667 0.133 CB 1.235 16 residues pruned to eliminate duplicates Z: 8 4.553 1.804 0.153 0.326 0.857 0.429 O 1.169 Z: 6 3.580 1.459 0.550 0.474 0.600 0.400 N 1.212 5 residues pruned to eliminate duplicates Z: 8 3.470 1.093 0.429 0.529 1.000 0.429 N 0.816 Z: 9 5.909 1.673 0.769 0.476 0.625 0.250 CB 1.157 Z: 8 9.023 1.722 1.312 0.711 0.714 0.429 CB 0.990 27 residues pruned to eliminate duplicates Z: 7 13.377 1.786 1.268 0.864 0.833 0.667 N 1.186 7 residues pruned to eliminate duplicates Z: 7 11.202 1.619 1.395 0.795 0.833 0.667 CB 1.093 7 residues pruned to eliminate duplicates Z: 16 11.782 2.041 0.589 0.377 0.933 0.333 CB 1.146 30 residues pruned to eliminate duplicates Z: 7 14.088 1.721 1.164 0.851 1.000 0.333 N 1.143 7 residues pruned to eliminate duplicates Z: 9 13.562 1.957 0.769 0.556 1.000 0.000 CB 1.313 9 residues pruned to eliminate duplicates Z: 18 9.903 1.967 0.691 0.400 0.882 0.412 CB 0.909 18 residues pruned to eliminate duplicates Z: 8 7.345 2.143 0.034 0.499 1.000 0.714 CB 1.254 5 residues pruned to eliminate duplicates Z: 7 4.688 1.701 0.556 0.491 0.500 0.333 O 1.459 5 residues pruned to eliminate duplicates Z: 7 4.720 1.601 0.439 0.643 0.667 0.333 CB 1.098 7 residues pruned to eliminate duplicates Z: 9 4.954 1.906 0.323 0.354 0.750 0.375 CB 1.085 9 residues pruned to eliminate duplicates Z: 10 6.798 1.831 0.428 0.461 0.778 0.444 CB 1.160 17 residues pruned to eliminate duplicates Z: 10 6.179 1.481 0.479 0.584 0.889 0.222 CB 0.976 9 residues pruned to eliminate duplicates Z: 7 5.759 1.825 0.549 0.571 0.667 0.167 CB 1.165 7 residues pruned to eliminate duplicates Z: 8 4.100 1.913 0.212 0.374 0.714 0.286 CB 1.071 8 residues pruned to eliminate duplicates Z: 11 10.006 1.878 0.321 0.512 0.900 0.500 CB 1.402 12 residues pruned to eliminate duplicates Z: 7 2.508 1.515 0.580 0.434 0.500 0.167 CB 0.916 Z: 6 4.217 1.645 0.759 0.291 0.600 0.600 N 1.374 7 residues pruned to eliminate duplicates Z: 7 2.455 1.564 0.426 0.403 0.667 0.333 CB 0.746 7 residues pruned to eliminate duplicates Z: 14 4.990 1.579 0.458 0.201 0.692 0.385 CB 1.239 12 residues pruned to eliminate duplicates 135 residues left after pruning, divided into chains as follows: A: 6 B: 12 C: 6 D: 15 E: 13 F: 13 G: 7 H: 12 I: 6 J: 18 K: 11 L: 8 M: 8 CC for partial structure against native data = 15.35 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.654, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.790, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.871, Connect. = 0.743 for dens.mod. cycle 3 = 0.300, Contrast = 0.875, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.876, Connect. = 0.751 for dens.mod. cycle 5 = 0.300, Contrast = 0.872, Connect. = 0.752 for dens.mod. cycle 6 = 0.300, Contrast = 0.868, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.865, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.860, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.859, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 904 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 206 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 6.714 1.844 1.111 0.694 0.875 0.625 CB 0.583 B: 8 7.946 2.015 0.212 0.874 1.000 0.857 CB 0.896 C: 9 4.083 2.012 0.564 0.796 1.000 0.750 CB 0.354 D: 9 6.679 1.834 0.140 0.629 0.875 0.625 CB 1.143 E: 12 4.803 1.686 0.669 0.323 0.636 0.455 CB 0.982 F: 7 4.544 1.643 0.029 0.607 0.833 0.833 CB 1.190 G: 8 14.530 2.201 0.175 0.811 1.000 0.857 CB 1.619 H: 6 4.773 1.851 0.568 0.324 0.600 0.400 N 1.487 3 residues pruned to eliminate duplicates I: 8 4.638 1.977 0.653 0.570 0.571 0.571 CB 0.877 8 residues pruned to eliminate duplicates J: 6 3.534 1.424 0.238 0.789 1.000 0.400 CB 0.696 K: 8 12.488 1.982 0.455 0.724 0.857 0.714 CB 1.561 9 residues pruned to eliminate duplicates L: 8 5.144 1.937 0.070 0.359 0.857 0.571 CB 1.274 M: 8 2.803 1.522 0.780 0.206 0.571 0.286 CB 0.970 N: 7 6.329 1.877 0.433 0.650 0.667 0.667 O 1.253 O: 6 2.577 1.564 0.077 0.574 0.800 0.600 O 0.796 P: 6 8.089 2.218 0.119 0.826 1.000 0.800 CB 1.099 Q: 6 3.959 1.492 0.309 0.750 0.800 0.800 CB 0.906 R: 6 3.843 1.748 0.154 0.558 0.800 0.400 CB 1.006 6 residues pruned to eliminate duplicates S: 7 3.888 1.836 0.426 0.460 0.500 0.333 O 1.262 7 residues pruned to eliminate duplicates T: 8 2.974 1.738 0.509 0.213 0.571 0.429 CB 1.052 U: 7 8.147 1.856 0.068 0.832 1.000 0.667 CB 1.259 6 residues pruned to eliminate duplicates 6 0.916 2.244 0.729 0.790 1.000 0.800 CB 0.082 ? V: 6 9.553 1.957 1.031 0.700 0.800 0.400 CB 1.120 5 residues pruned to eliminate duplicates W: 11 12.685 2.019 0.361 0.617 0.900 0.800 CB 1.451 9 residues pruned to eliminate duplicates X: 8 4.747 1.742 0.183 0.388 0.714 0.429 CB 1.373 Y: 11 6.512 1.792 0.118 0.273 0.900 0.400 O 1.478 7 residues pruned to eliminate duplicates Z: 6 5.540 1.555 0.554 0.477 0.800 0.600 CB 1.313 Z: 6 2.634 1.770 0.290 0.445 0.600 0.400 CB 0.910 9 residues pruned to eliminate duplicates Z: 8 3.534 1.677 0.382 0.315 0.571 0.286 N 1.237 Z: 8 3.965 1.588 0.489 0.249 0.714 0.429 CB 1.185 Z: 8 5.097 1.317 0.178 0.792 1.000 0.429 N 0.961 Z: 11 4.496 1.746 0.182 0.362 0.700 0.300 CB 1.141 Z: 7 4.151 1.736 0.167 0.283 0.833 0.500 N 1.281 6 1.939 1.738 0.106 0.216 0.600 0.200 CB 1.050 ? Z: 6 5.179 1.426 1.119 0.797 0.800 0.400 CB 0.739 Z: 6 3.698 1.584 0.115 0.518 0.800 0.600 CB 1.150 Z: 12 2.741 1.540 0.150 0.306 0.727 0.273 N 0.796 9 residues pruned to eliminate duplicates Z: 7 4.786 1.523 0.241 0.721 0.833 0.333 CB 1.016 Z: 9 2.341 1.412 0.153 0.190 0.625 0.375 O 1.179 Z: 9 3.024 1.653 0.386 0.062 0.625 0.375 CB 1.328 Z: 6 2.038 1.533 -0.047 0.256 1.000 0.600 N 0.825 Z: 11 4.779 1.465 0.501 0.294 0.800 0.400 N 1.082 Z: 7 2.929 1.346 0.083 0.428 1.000 0.500 CB 0.884 Z: 6 3.351 1.219 0.791 0.418 1.000 0.400 CB 0.748 Z: 8 4.770 1.544 0.051 0.507 0.857 0.429 CB 1.288 Z: 10 2.751 1.904 0.469 0.437 0.556 0.556 CB 0.630 15 residues pruned to eliminate duplicates Z: 6 2.169 1.666 0.147 0.286 0.600 0.600 CB 1.076 Z: 6 3.340 1.398 0.278 0.445 1.000 0.400 N 0.885 Using tripeptides from previous cycle as seeds Z: 12 5.743 1.672 0.309 0.386 0.909 0.455 CB 0.982 Z: 6 3.357 1.607 0.272 0.249 1.000 0.600 N 0.980 6 residues pruned to eliminate duplicates Z: 11 6.176 1.708 0.364 0.361 0.800 0.400 CB 1.216 10 residues pruned to eliminate duplicates Z: 6 4.483 1.407 0.342 0.469 1.000 0.400 CB 1.096 6 residues pruned to eliminate duplicates Z: 11 6.482 1.815 0.076 0.372 0.900 0.400 CB 1.337 13 residues pruned to eliminate duplicates Z: 6 8.511 1.559 0.540 0.715 1.000 0.600 O 1.306 Z: 9 4.175 1.176 0.488 0.516 0.875 0.250 O 0.949 Z: 6 5.664 1.866 0.355 0.586 0.800 0.600 CB 1.153 6 residues pruned to eliminate duplicates 6 1.805 1.584 0.545 0.100 0.600 0.400 N 0.916 ? Z: 6 11.889 2.160 0.742 0.490 0.800 0.600 N 1.784 6 residues pruned to eliminate duplicates Z: 11 8.853 1.873 0.391 0.359 0.800 0.200 N 1.564 11 residues pruned to eliminate duplicates Z: 10 11.343 2.148 0.260 0.536 0.778 0.556 CB 1.735 10 residues pruned to eliminate duplicates Z: 13 16.558 1.927 0.814 0.573 0.917 0.417 N 1.390 17 residues pruned to eliminate duplicates Z: 9 12.543 2.050 0.688 0.789 0.750 0.500 N 1.326 9 residues pruned to eliminate duplicates Z: 10 12.982 2.046 0.507 0.701 0.778 0.667 CB 1.503 10 residues pruned to eliminate duplicates Z: 11 7.857 2.021 0.283 0.630 0.900 0.400 CB 0.942 11 residues pruned to eliminate duplicates Z: 6 12.053 2.304 0.746 0.715 0.800 0.800 CB 1.378 6 residues pruned to eliminate duplicates Z: 13 5.960 1.743 0.183 0.336 0.917 0.333 CB 1.089 6 residues pruned to eliminate duplicates Z: 12 7.514 1.887 0.515 0.667 0.818 0.636 CB 0.830 12 residues pruned to eliminate duplicates Z: 9 7.809 2.054 0.464 0.741 0.750 0.625 CB 0.986 9 residues pruned to eliminate duplicates Z: 7 3.927 2.082 0.088 0.472 0.667 0.500 CB 1.092 7 residues pruned to eliminate duplicates Z: 14 7.108 1.844 0.460 0.349 0.692 0.308 CB 1.245 12 residues pruned to eliminate duplicates Z: 7 8.029 2.033 0.525 0.854 1.000 1.000 CB 0.781 7 residues pruned to eliminate duplicates Z: 11 8.265 1.954 0.540 0.576 0.800 0.700 CB 1.009 11 residues pruned to eliminate duplicates Z: 10 8.497 1.969 0.359 0.582 0.889 0.556 CB 1.101 10 residues pruned to eliminate duplicates Z: 12 12.036 1.906 0.540 0.603 0.909 0.545 CB 1.232 13 residues pruned to eliminate duplicates Z: 8 10.692 1.789 0.582 0.813 0.857 0.571 CB 1.268 8 residues pruned to eliminate duplicates Z: 8 4.124 1.442 0.301 0.548 0.714 0.286 N 1.109 Z: 8 5.591 1.689 0.845 0.390 0.857 0.571 CB 0.888 Z: 8 9.853 1.627 0.901 0.577 1.000 0.571 CB 1.119 7 residues pruned to eliminate duplicates Z: 6 8.381 1.725 1.053 0.813 1.000 0.400 CB 0.806 6 residues pruned to eliminate duplicates Z: 11 5.668 1.995 0.110 0.395 1.000 0.500 CB 0.904 11 residues pruned to eliminate duplicates Z: 9 9.207 2.042 0.269 0.580 0.875 0.625 O 1.329 9 residues pruned to eliminate duplicates Z: 7 3.447 2.003 0.357 0.271 0.500 0.333 N 1.343 Z: 8 11.856 2.032 0.551 0.697 0.857 0.857 CB 1.386 15 residues pruned to eliminate duplicates Z: 10 6.178 1.948 0.263 0.314 0.667 0.222 CB 1.542 10 residues pruned to eliminate duplicates Z: 10 9.542 2.046 0.364 0.483 0.778 0.667 CB 1.490 10 residues pruned to eliminate duplicates Z: 13 7.993 1.858 0.179 0.448 0.833 0.500 CB 1.332 13 residues pruned to eliminate duplicates Z: 21 8.483 1.867 0.031 0.563 0.850 0.550 CB 1.091 17 residues pruned to eliminate duplicates Z: 8 9.421 1.923 0.287 0.501 1.000 0.714 O 1.439 8 residues pruned to eliminate duplicates Z: 7 12.986 2.186 0.228 0.616 1.000 0.667 CB 1.770 7 residues pruned to eliminate duplicates Z: 6 6.452 1.839 0.679 0.667 0.800 0.400 CB 1.001 7 1.601 1.103 0.143 0.298 1.000 0.500 CB 0.650 ? 118 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 7 E: 7 F: 8 G: 12 H: 33 I: 12 J: 18 CC for partial structure against native data = 13.11 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.650, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.791, Connect. = 0.719 for dens.mod. cycle 2 = 0.300, Contrast = 0.854, Connect. = 0.744 for dens.mod. cycle 3 = 0.300, Contrast = 0.848, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.845, Connect. = 0.751 for dens.mod. cycle 5 = 0.300, Contrast = 0.835, Connect. = 0.752 for dens.mod. cycle 6 = 0.300, Contrast = 0.827, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.820, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.813, Connect. = 0.754 for dens.mod. cycle 9 = 0.300, Contrast = 0.807, Connect. = 0.755 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 857 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 180 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.381 2.073 0.925 0.574 0.600 0.600 O 1.457 B: 9 8.618 1.802 0.596 0.564 0.750 0.375 N 1.327 C: 7 7.398 2.187 0.125 0.638 0.833 0.667 CB 1.294 D: 8 3.999 1.790 0.798 0.296 0.571 0.286 CB 1.032 E: 8 5.442 1.815 0.429 0.843 1.000 1.000 CB 0.591 F: 7 4.222 1.912 0.262 0.244 0.667 0.500 N 1.441 G: 6 7.499 2.029 0.645 0.382 0.600 0.600 O 1.899 6 residues pruned to eliminate duplicates H: 8 12.975 1.643 0.815 0.754 1.000 0.714 CA 1.311 I: 7 6.169 1.768 0.553 0.635 0.833 0.500 CB 0.969 7 residues pruned to eliminate duplicates J: 6 6.643 1.944 0.474 0.614 0.800 0.200 CB 1.163 K: 8 6.072 1.847 0.385 0.647 0.857 0.286 CB 0.912 L: 7 5.411 1.770 0.365 0.598 0.667 0.500 CB 1.248 7 residues pruned to eliminate duplicates M: 7 13.753 2.260 0.149 0.800 1.000 1.000 CB 1.664 13 residues pruned to eliminate duplicates N: 7 3.057 1.456 0.697 0.645 0.833 0.833 CB 0.529 O: 8 3.978 1.746 0.360 0.434 0.857 0.571 N 0.791 P: 8 7.231 2.052 0.252 0.767 0.857 0.714 CB 0.980 8 residues pruned to eliminate duplicates Q: 8 5.086 1.761 0.326 0.398 0.857 0.429 N 1.070 R: 6 2.800 1.487 0.781 0.313 0.600 0.400 CB 0.969 S: 7 3.969 1.818 0.393 0.246 0.667 0.500 CB 1.287 T: 9 10.438 2.010 0.670 0.820 1.000 0.750 CB 0.833 U: 6 2.395 1.458 0.416 0.264 1.000 0.600 O 0.679 V: 7 3.880 1.543 0.413 0.540 0.667 0.667 O 1.048 W: 11 6.471 1.602 0.301 0.573 0.900 0.700 CB 1.017 X: 8 4.112 1.721 0.344 0.454 0.571 0.286 CB 1.233 7 residues pruned to eliminate duplicates Y: 6 3.197 1.647 -0.206 0.705 0.800 0.800 N 1.134 Z: 11 5.620 1.934 0.509 0.392 0.700 0.400 CB 0.975 Z: 10 4.431 1.508 0.417 0.383 0.778 0.444 N 1.007 Z: 7 6.004 1.594 0.332 0.735 0.833 0.667 CB 1.122 Z: 8 3.204 1.377 0.517 0.194 0.857 0.429 CB 0.975 Z: 8 5.386 1.943 0.046 0.409 0.714 0.286 N 1.542 6 residues pruned to eliminate duplicates Z: 7 5.209 1.926 0.070 0.593 0.667 0.500 CB 1.415 7 residues pruned to eliminate duplicates Z: 12 2.717 1.418 0.533 0.149 0.727 0.545 CB 0.798 7 1.232 1.577 -0.015 0.150 0.500 0.167 CB 0.997 ? Z: 11 4.275 1.842 0.083 0.291 0.700 0.400 CB 1.224 11 residues pruned to eliminate duplicates Z: 9 4.950 1.363 0.293 0.770 1.000 0.750 CB 0.782 Z: 9 4.591 1.482 0.237 0.543 1.000 0.500 CB 0.849 Z: 12 8.230 1.825 0.448 0.535 0.818 0.545 CB 1.108 16 residues pruned to eliminate duplicates Z: 8 2.250 1.634 0.119 0.315 0.571 0.429 CB 0.999 Z: 7 6.259 1.548 0.321 0.694 1.000 0.667 CB 1.046 Z: 6 4.292 1.490 1.648 0.864 1.000 1.000 CB 0.357 Z: 11 4.485 1.619 0.697 0.255 0.700 0.300 CB 0.977 Z: 7 4.426 1.620 0.138 0.705 1.000 0.667 CB 0.813 Z: 10 5.023 1.654 0.150 0.520 0.778 0.444 CB 1.110 Z: 6 2.430 1.752 0.295 0.320 0.800 0.400 CB 0.730 Z: 8 2.176 1.429 -0.020 0.639 0.857 0.571 CB 0.602 8 residues pruned to eliminate duplicates 6 1.597 1.378 0.210 0.310 0.600 0.400 N 0.881 ? Z: 12 8.553 1.669 0.518 0.515 0.727 0.273 N 1.380 10 residues pruned to eliminate duplicates Z: 7 2.280 1.499 -0.095 0.248 0.833 0.500 CB 1.101 Using tripeptides from previous cycle as seeds Z: 6 3.990 1.520 0.036 0.673 0.800 0.600 CB 1.207 Z: 6 6.051 1.716 0.134 0.816 1.000 1.000 CB 1.057 5 residues pruned to eliminate duplicates Z: 6 4.911 1.709 0.112 0.797 1.000 0.800 CB 0.892 6 residues pruned to eliminate duplicates Z: 17 4.387 1.541 0.432 0.211 0.875 0.562 CB 0.798 Z: 8 2.823 1.393 0.549 0.257 0.714 0.286 CB 0.915 8 residues pruned to eliminate duplicates Z: 12 4.448 1.672 0.107 0.494 0.909 0.182 CB 0.802 Z: 8 5.060 1.442 0.386 0.623 0.857 0.286 N 0.994 8 residues pruned to eliminate duplicates Z: 20 9.798 1.867 0.312 0.561 0.842 0.368 CB 1.027 12 residues pruned to eliminate duplicates Z: 6 3.653 1.823 -0.097 0.540 0.800 0.600 CB 1.192 Z: 11 4.812 1.789 0.495 0.574 0.900 0.700 CB 0.589 9 residues pruned to eliminate duplicates Z: 8 11.240 2.116 0.435 0.612 1.000 0.857 CB 1.258 15 residues pruned to eliminate duplicates Z: 7 9.708 2.135 0.439 0.844 0.833 0.833 CB 1.152 9 residues pruned to eliminate duplicates Z: 10 8.476 1.701 0.482 0.622 0.889 0.444 CB 1.123 8 residues pruned to eliminate duplicates Z: 8 12.363 1.949 0.667 0.743 1.000 0.571 CB 1.157 10 residues pruned to eliminate duplicates Z: 7 7.108 2.048 0.770 0.847 0.833 0.333 CB 0.714 6 residues pruned to eliminate duplicates Z: 9 8.735 1.933 0.745 0.728 1.000 0.750 CB 0.746 9 residues pruned to eliminate duplicates Z: 6 2.854 2.013 0.435 0.450 0.600 0.400 CB 0.775 6 residues pruned to eliminate duplicates Z: 8 5.687 1.962 0.642 0.422 0.571 0.286 CB 1.266 8 residues pruned to eliminate duplicates Z: 11 10.373 1.870 0.554 0.513 0.900 0.300 CB 1.237 18 residues pruned to eliminate duplicates Z: 8 9.977 1.677 0.960 0.849 0.714 0.571 N 1.190 8 residues pruned to eliminate duplicates Z: 6 8.999 2.009 0.770 0.818 0.800 0.600 CB 1.074 6 residues pruned to eliminate duplicates Z: 14 5.615 1.958 0.313 0.286 0.615 0.538 CB 1.253 10 residues pruned to eliminate duplicates Z: 6 11.126 1.962 0.674 0.749 1.000 1.000 CB 1.213 6 residues pruned to eliminate duplicates Z: 13 6.858 1.924 0.209 0.425 0.833 0.417 CB 1.104 12 residues pruned to eliminate duplicates Z: 8 7.424 1.851 0.360 0.602 1.000 0.286 CB 1.012 8 residues pruned to eliminate duplicates Z: 11 9.959 1.966 0.385 0.481 0.900 0.600 CB 1.311 11 residues pruned to eliminate duplicates Z: 9 3.694 1.927 -0.162 0.283 0.875 0.625 CB 1.180 7 residues pruned to eliminate duplicates Z: 6 3.546 1.542 0.097 0.482 1.000 0.800 CB 0.954 6 residues pruned to eliminate duplicates Z: 14 4.491 1.871 0.506 0.206 0.692 0.385 CB 0.905 14 residues pruned to eliminate duplicates Z: 6 2.199 1.922 -0.146 0.648 0.800 0.800 CB 0.653 6 residues pruned to eliminate duplicates Z: 7 3.393 1.649 0.142 0.608 0.833 0.833 CB 0.797 7 residues pruned to eliminate duplicates Z: 8 8.971 1.752 0.481 0.564 1.000 0.429 CB 1.229 8 residues pruned to eliminate duplicates Z: 6 9.591 2.134 0.370 0.684 0.800 0.600 N 1.550 6 residues pruned to eliminate duplicates Z: 6 15.823 2.286 0.307 0.761 1.000 1.000 N 1.877 7 residues pruned to eliminate duplicates Z: 8 10.546 2.070 0.331 0.722 0.857 0.714 CB 1.380 7 residues pruned to eliminate duplicates Z: 7 14.783 2.150 0.358 0.699 1.000 0.833 CB 1.724 7 residues pruned to eliminate duplicates Z: 9 9.535 1.988 0.246 0.536 0.875 0.625 CB 1.502 9 residues pruned to eliminate duplicates Z: 8 7.115 1.991 0.163 0.619 0.857 0.714 CB 1.210 8 residues pruned to eliminate duplicates Z: 11 4.316 1.720 0.356 0.171 0.800 0.100 CB 1.091 Z: 7 3.456 1.533 0.243 0.395 0.833 0.500 CB 0.993 Z: 8 8.799 1.985 0.778 0.582 0.857 0.571 N 1.016 Z: 10 8.366 2.014 0.227 0.725 0.889 0.778 CB 1.036 21 residues pruned to eliminate duplicates Z: 10 10.351 1.997 0.438 0.726 0.889 0.778 CB 1.103 10 residues pruned to eliminate duplicates Z: 18 8.109 1.903 0.596 0.441 0.706 0.471 CB 0.975 18 residues pruned to eliminate duplicates Z: 11 10.179 1.893 0.546 0.504 0.800 0.600 CB 1.369 11 residues pruned to eliminate duplicates Z: 21 9.801 1.769 0.655 0.450 0.750 0.450 CB 1.051 17 residues pruned to eliminate duplicates Z: 9 15.487 2.122 0.624 0.860 1.000 0.875 CB 1.168 9 residues pruned to eliminate duplicates Z: 12 9.519 2.005 1.000 0.657 0.545 0.273 N 1.134 12 residues pruned to eliminate duplicates 102 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 7 D: 9 E: 6 F: 7 G: 9 H: 14 I: 19 J: 8 K: 8 CC for partial structure against native data = 12.51 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.627, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.759, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.815, Connect. = 0.732 for dens.mod. cycle 3 = 0.300, Contrast = 0.812, Connect. = 0.738 for dens.mod. cycle 4 = 0.300, Contrast = 0.808, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.801, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.794, Connect. = 0.746 for dens.mod. cycle 7 = 0.300, Contrast = 0.787, Connect. = 0.748 for dens.mod. cycle 8 = 0.300, Contrast = 0.782, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.779, Connect. = 0.751 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 872 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 184 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.137 2.076 0.294 0.796 0.833 0.667 CB 1.004 B: 10 3.330 1.488 0.526 0.284 0.778 0.556 N 0.802 C: 10 14.730 1.983 0.740 0.836 0.889 0.667 CB 1.199 D: 8 6.568 2.152 0.053 0.549 0.857 0.714 CB 1.218 E: 7 6.892 1.604 0.484 0.658 0.833 0.500 CB 1.225 F: 7 9.343 2.097 0.167 0.827 0.833 0.667 CB 1.410 G: 6 5.273 2.001 0.329 0.373 0.800 0.400 CB 1.270 H: 6 2.621 1.640 -0.090 0.415 0.800 0.400 O 1.073 I: 8 2.343 2.076 1.065 0.649 0.857 0.429 CB 0.210 J: 15 12.218 2.123 0.372 0.418 0.857 0.357 CB 1.425 8 residues pruned to eliminate duplicates K: 8 5.505 1.886 0.481 0.354 0.714 0.571 CB 1.221 L: 6 3.944 1.524 0.292 0.283 1.000 0.800 CB 1.144 7 1.805 1.552 0.319 0.405 0.667 0.333 CB 0.597 ? M: 18 10.456 2.152 0.285 0.389 0.882 0.412 CB 1.168 15 residues pruned to eliminate duplicates N: 16 12.030 2.129 0.478 0.425 0.800 0.467 CB 1.335 18 residues pruned to eliminate duplicates O: 20 15.039 2.047 0.341 0.359 1.000 0.474 CB 1.464 16 residues pruned to eliminate duplicates P: 6 3.581 1.419 0.292 0.395 0.800 0.200 N 1.220 5 residues pruned to eliminate duplicates Q: 15 11.678 2.047 0.261 0.403 0.929 0.643 CB 1.442 16 residues pruned to eliminate duplicates R: 8 4.749 1.692 0.601 0.607 0.571 0.286 CB 1.047 8 residues pruned to eliminate duplicates S: 6 4.055 1.788 0.448 0.279 0.600 0.400 N 1.500 6 residues pruned to eliminate duplicates T: 6 3.545 1.763 0.522 0.594 0.800 0.800 CB 0.675 U: 13 7.362 2.154 0.288 0.218 0.750 0.417 CB 1.422 13 residues pruned to eliminate duplicates V: 8 4.928 1.850 0.073 0.714 0.714 0.429 O 1.082 W: 8 6.744 1.607 0.831 0.303 0.857 0.286 CB 1.258 X: 14 4.598 1.875 0.323 0.275 0.692 0.385 CB 0.958 8 residues pruned to eliminate duplicates Y: 12 4.963 1.615 0.431 0.444 0.727 0.364 CB 0.944 Z: 6 5.262 1.859 0.059 0.570 0.800 0.600 CB 1.396 Z: 7 3.227 1.340 0.485 0.546 0.667 0.500 CB 0.949 Z: 11 4.775 1.724 0.316 0.331 0.700 0.500 N 1.145 11 residues pruned to eliminate duplicates Z: 7 2.149 1.446 -0.102 0.305 0.667 0.500 CB 1.260 Z: 7 3.958 1.905 0.532 0.310 0.667 0.167 CB 1.025 7 residues pruned to eliminate duplicates 6 1.238 1.547 0.478 0.265 0.600 0.400 CB 0.527 ? Z: 13 4.991 1.799 0.048 0.456 0.667 0.417 CB 1.199 8 residues pruned to eliminate duplicates Z: 9 7.194 1.834 0.349 0.820 0.875 0.500 CB 0.890 7 residues pruned to eliminate duplicates Z: 13 7.831 1.841 0.568 0.490 0.667 0.417 N 1.186 6 1.725 1.705 0.589 0.295 0.600 0.600 CB 0.597 ? Z: 7 4.993 2.089 0.110 0.304 0.833 0.500 CB 1.312 7 residues pruned to eliminate duplicates Z: 7 4.800 1.874 -0.146 0.557 1.000 0.667 CB 1.158 14 residues pruned to eliminate duplicates Z: 6 3.805 1.416 0.677 0.297 0.800 0.400 CB 1.124 Z: 8 9.935 1.951 0.514 0.700 0.857 0.714 N 1.236 7 residues pruned to eliminate duplicates Z: 8 3.275 1.613 0.409 0.313 0.714 0.143 CB 0.938 Z: 6 5.074 1.595 0.186 0.740 1.000 0.600 N 0.967 Z: 11 4.703 1.502 0.062 0.587 0.800 0.700 N 1.073 Z: 6 2.608 1.419 -0.093 0.350 1.000 0.400 CB 1.065 Z: 9 7.363 1.779 0.310 0.413 1.000 0.500 CB 1.223 Z: 8 3.815 1.548 0.191 0.492 0.714 0.429 CB 1.104 6 residues pruned to eliminate duplicates Z: 9 10.671 1.817 0.716 0.612 0.875 0.625 CB 1.244 14 residues pruned to eliminate duplicates Z: 9 3.034 1.354 0.097 0.155 1.000 0.625 CB 1.102 Z: 10 3.191 1.619 0.704 0.285 0.667 0.333 CB 0.737 10 residues pruned to eliminate duplicates Z: 6 3.583 1.453 0.796 0.541 0.600 0.400 O 0.983 Z: 7 5.299 1.718 0.605 0.513 0.667 0.333 CB 1.162 Z: 9 5.112 1.485 0.353 0.618 0.875 0.500 N 0.919 Z: 7 3.744 1.679 0.614 0.688 0.667 0.500 CB 0.712 Using tripeptides from previous cycle as seeds Z: 7 14.392 2.291 0.244 0.884 1.000 0.667 CB 1.490 6 residues pruned to eliminate duplicates Z: 9 9.253 2.243 0.296 0.819 1.000 0.750 CB 0.853 9 residues pruned to eliminate duplicates Z: 12 6.935 2.033 0.224 0.633 0.818 0.545 CB 0.907 12 residues pruned to eliminate duplicates Z: 10 6.551 2.074 0.256 0.638 0.889 0.778 CB 0.828 10 residues pruned to eliminate duplicates Z: 8 9.941 2.323 0.523 0.844 1.000 0.857 CB 0.790 9 residues pruned to eliminate duplicates Z: 8 9.806 2.339 0.264 0.845 1.000 0.857 CB 0.932 8 residues pruned to eliminate duplicates Z: 6 7.002 1.597 0.909 0.604 0.800 0.200 CB 1.163 Z: 6 3.726 1.543 0.068 0.717 0.800 0.200 CB 1.038 6 residues pruned to eliminate duplicates Z: 6 4.310 1.665 0.286 0.577 0.800 0.400 CB 1.045 6 residues pruned to eliminate duplicates Z: 9 5.815 1.804 0.020 0.458 0.875 0.250 CB 1.332 Z: 6 3.378 1.477 0.093 0.747 0.800 0.600 CB 0.937 Z: 10 10.033 1.843 0.392 0.659 0.889 0.667 CB 1.266 15 residues pruned to eliminate duplicates Z: 8 11.260 1.885 0.446 0.788 1.000 0.714 CB 1.212 8 residues pruned to eliminate duplicates Z: 28 15.069 2.031 0.198 0.495 0.889 0.556 CB 1.349 31 residues pruned to eliminate duplicates Z: 8 8.849 1.913 0.483 0.727 0.857 0.571 CB 1.121 8 residues pruned to eliminate duplicates Z: 12 8.986 1.851 0.546 0.576 0.909 0.545 CB 0.968 12 residues pruned to eliminate duplicates Z: 11 5.540 1.746 0.647 0.295 0.600 0.100 CB 1.277 11 residues pruned to eliminate duplicates Z: 7 5.949 1.991 0.520 0.854 1.000 0.500 CB 0.592 7 residues pruned to eliminate duplicates Z: 18 12.730 2.178 0.212 0.435 0.882 0.706 CB 1.419 18 residues pruned to eliminate duplicates Z: 8 12.863 2.199 0.747 0.504 0.857 0.429 CB 1.470 8 residues pruned to eliminate duplicates Z: 8 14.234 2.166 0.921 0.545 0.857 0.286 CB 1.443 8 residues pruned to eliminate duplicates Z: 19 12.081 2.113 0.228 0.388 0.944 0.667 CB 1.308 19 residues pruned to eliminate duplicates Z: 18 12.640 2.201 0.313 0.338 0.941 0.706 CB 1.345 18 residues pruned to eliminate duplicates Z: 17 12.177 2.173 0.340 0.354 0.875 0.562 CB 1.400 17 residues pruned to eliminate duplicates Z: 15 14.438 2.248 0.328 0.443 0.929 0.643 CB 1.477 15 residues pruned to eliminate duplicates Z: 15 11.738 2.271 0.241 0.338 0.857 0.643 CB 1.550 15 residues pruned to eliminate duplicates Z: 18 13.515 2.226 0.289 0.391 0.882 0.471 CB 1.454 18 residues pruned to eliminate duplicates Z: 18 8.590 2.146 0.153 0.293 0.882 0.412 CB 1.203 17 residues pruned to eliminate duplicates Z: 7 7.835 1.944 0.408 0.761 0.833 0.667 O 1.112 Z: 8 13.737 2.065 0.847 0.670 0.857 0.571 CB 1.358 7 residues pruned to eliminate duplicates Z: 6 18.805 2.189 0.820 0.799 1.000 1.000 O 1.625 7 residues pruned to eliminate duplicates Z: 9 14.303 1.835 0.753 0.788 1.000 0.750 CB 1.220 9 residues pruned to eliminate duplicates Z: 13 10.005 1.917 0.422 0.483 0.917 0.417 CB 1.176 17 residues pruned to eliminate duplicates Z: 8 16.010 2.041 0.735 0.824 1.000 0.857 CB 1.291 8 residues pruned to eliminate duplicates Z: 17 7.062 1.734 0.538 0.367 0.812 0.062 CB 0.941 20 residues pruned to eliminate duplicates 6 1.365 1.530 0.415 0.124 0.600 0.400 CB 0.753 ? 90 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 8 D: 6 E: 30 F: 12 G: 20 CC for partial structure against native data = 10.99 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.652, Connect. = 0.676 for dens.mod. cycle 1 = 0.300, Contrast = 0.801, Connect. = 0.713 for dens.mod. cycle 2 = 0.300, Contrast = 0.843, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.834, Connect. = 0.740 for dens.mod. cycle 4 = 0.300, Contrast = 0.828, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.820, Connect. = 0.746 for dens.mod. cycle 6 = 0.300, Contrast = 0.813, Connect. = 0.750 for dens.mod. cycle 7 = 0.300, Contrast = 0.804, Connect. = 0.751 for dens.mod. cycle 8 = 0.300, Contrast = 0.798, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.792, Connect. = 0.754 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 885 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 171 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 11.904 2.227 0.484 0.756 0.667 0.667 CB 1.757 B: 11 16.747 2.055 0.680 0.798 0.900 0.600 CB 1.314 C: 11 21.385 2.008 0.998 0.739 0.900 0.500 CB 1.511 18 residues pruned to eliminate duplicates D: 6 3.629 1.427 0.482 0.533 0.800 0.600 N 0.928 E: 10 10.363 1.971 0.698 0.825 0.889 0.889 CB 0.877 F: 8 6.963 1.775 0.896 0.246 0.714 0.286 CB 1.468 G: 12 5.691 2.118 0.300 0.268 0.727 0.364 CB 1.115 H: 15 5.915 1.980 0.391 0.271 0.571 0.500 N 1.303 15 residues pruned to eliminate duplicates I: 6 6.829 1.942 0.369 0.279 0.800 0.400 CA 1.843 J: 6 4.490 1.828 0.217 0.635 0.800 0.800 CB 0.994 K: 9 3.648 1.665 0.138 0.403 0.625 0.250 N 1.206 L: 13 5.774 1.983 -0.022 0.352 0.917 0.500 CB 1.100 10 residues pruned to eliminate duplicates 6 1.306 1.833 -0.113 0.388 0.600 0.400 CB 0.674 ? M: 7 5.401 1.638 0.089 0.595 0.833 0.333 O 1.355 N: 6 3.977 1.734 -0.155 0.721 1.000 0.800 CB 0.994 O: 6 12.062 2.156 0.812 0.653 0.800 0.400 O 1.497 6 residues pruned to eliminate duplicates P: 6 7.080 1.674 0.131 0.835 1.000 1.000 CB 1.252 6 residues pruned to eliminate duplicates Q: 6 3.789 1.902 0.881 0.479 0.600 0.400 N 0.807 R: 7 4.901 1.819 0.782 0.370 0.500 0.500 N 1.420 S: 16 5.808 1.915 0.106 0.275 0.867 0.267 CB 1.054 16 residues pruned to eliminate duplicates T: 6 3.152 1.779 0.246 0.337 0.800 0.600 CB 0.950 U: 6 2.348 1.518 0.194 0.393 0.800 0.400 CB 0.810 V: 7 4.140 1.893 -0.089 0.386 0.833 0.333 CB 1.326 7 residues pruned to eliminate duplicates W: 8 3.906 1.410 0.325 0.377 1.000 0.429 N 0.901 X: 7 7.149 1.826 0.815 0.543 0.667 0.500 N 1.266 7 residues pruned to eliminate duplicates Y: 6 4.261 1.847 0.697 0.170 0.600 0.400 N 1.513 Z: 12 8.010 1.884 0.302 0.722 0.818 0.727 CB 0.985 12 residues pruned to eliminate duplicates Z: 22 5.566 1.748 0.469 0.192 0.571 0.286 N 1.196 14 residues pruned to eliminate duplicates Z: 6 9.834 1.736 1.019 0.849 1.000 1.000 CB 0.930 Z: 8 7.300 1.848 1.027 0.384 0.714 0.571 CB 1.167 8 residues pruned to eliminate duplicates Z: 7 3.801 1.499 0.898 0.247 1.000 0.833 CB 0.730 Z: 8 7.411 1.807 0.432 0.521 0.857 0.571 O 1.237 Z: 8 8.283 1.981 0.554 0.511 0.714 0.571 CB 1.408 9 residues pruned to eliminate duplicates Z: 8 4.020 1.582 0.481 0.216 0.857 0.571 CB 1.056 Z: 6 3.416 2.072 0.727 0.671 0.400 0.400 CB 0.912 6 residues pruned to eliminate duplicates Z: 16 9.660 1.777 0.601 0.403 0.733 0.400 CB 1.323 Z: 6 4.801 1.385 0.569 0.641 1.000 0.800 O 0.866 Z: 7 5.609 1.851 -0.048 0.784 1.000 0.833 CB 1.012 Z: 7 2.645 1.493 0.319 0.380 0.833 0.500 N 0.748 Using tripeptides from previous cycle as seeds Z: 9 5.717 1.627 0.912 0.263 0.750 0.375 CB 1.136 Z: 8 3.521 1.814 0.297 0.196 0.714 0.429 CB 1.138 Z: 6 4.752 1.948 0.612 0.675 1.000 0.800 CB 0.576 6 residues pruned to eliminate duplicates Z: 9 6.392 1.719 0.464 0.730 0.875 0.750 CB 0.835 6 residues pruned to eliminate duplicates Z: 9 8.979 1.785 0.395 0.720 1.000 0.625 CB 1.045 11 residues pruned to eliminate duplicates Z: 7 6.490 1.761 0.657 0.854 1.000 0.500 CB 0.671 7 residues pruned to eliminate duplicates Z: 6 6.061 1.858 0.442 0.816 1.000 0.400 CB 0.769 6 residues pruned to eliminate duplicates Z: 9 7.325 1.968 0.522 0.399 0.750 0.250 CB 1.283 9 residues pruned to eliminate duplicates Z: 7 5.487 2.179 0.599 0.355 0.667 0.333 CB 1.129 7 residues pruned to eliminate duplicates Z: 8 10.393 2.062 0.619 0.533 0.857 0.000 CB 1.328 8 residues pruned to eliminate duplicates Z: 6 5.499 2.187 0.579 0.458 0.600 0.400 CB 1.239 6 residues pruned to eliminate duplicates Z: 11 8.507 2.192 0.272 0.433 0.800 0.500 CB 1.292 17 residues pruned to eliminate duplicates Z: 14 10.898 1.982 0.260 0.457 0.846 0.308 CB 1.494 14 residues pruned to eliminate duplicates Z: 8 14.930 2.142 0.655 0.537 1.000 0.714 CB 1.535 11 residues pruned to eliminate duplicates Z: 10 13.030 2.210 0.416 0.540 0.889 0.333 CB 1.501 25 residues pruned to eliminate duplicates Z: 15 12.577 2.218 0.125 0.614 0.786 0.714 CB 1.538 13 residues pruned to eliminate duplicates Z: 6 3.202 1.791 -0.219 0.357 1.000 0.800 CB 1.195 6 residues pruned to eliminate duplicates Z: 14 4.453 2.064 0.154 0.145 0.615 0.231 CB 1.306 14 residues pruned to eliminate duplicates Z: 8 6.232 2.119 -0.042 0.360 0.857 0.429 CB 1.574 7 residues pruned to eliminate duplicates Z: 8 10.850 1.893 0.310 0.773 1.000 0.571 O 1.299 Z: 7 7.190 1.808 0.282 0.703 1.000 0.833 O 1.053 7 residues pruned to eliminate duplicates Z: 7 9.274 1.874 0.513 0.644 0.833 0.500 O 1.400 7 residues pruned to eliminate duplicates Z: 9 12.638 1.699 0.762 0.828 1.000 0.625 CB 1.123 8 residues pruned to eliminate duplicates Z: 6 10.448 1.861 0.679 0.826 1.000 1.000 O 1.128 7 residues pruned to eliminate duplicates Z: 8 9.019 1.761 0.319 0.600 1.000 1.000 O 1.334 8 residues pruned to eliminate duplicates Z: 13 7.540 1.787 0.328 0.405 0.833 0.167 CB 1.216 8 residues pruned to eliminate duplicates Z: 11 14.394 2.088 0.406 0.747 0.800 0.500 CB 1.556 11 residues pruned to eliminate duplicates Z: 12 18.677 2.014 1.262 0.699 0.818 0.545 CB 1.261 11 residues pruned to eliminate duplicates Z: 9 15.854 2.273 0.910 0.820 0.750 0.500 CB 1.304 9 residues pruned to eliminate duplicates Z: 12 16.754 1.973 1.210 0.717 0.818 0.455 CB 1.164 12 residues pruned to eliminate duplicates Z: 9 24.159 2.196 1.250 0.801 1.000 0.625 CB 1.329 9 residues pruned to eliminate duplicates Z: 6 4.521 2.089 0.724 0.194 0.800 0.200 CB 1.011 6 residues pruned to eliminate duplicates Z: 6 3.500 2.093 0.803 0.242 0.600 0.200 N 0.932 Z: 8 2.099 1.453 0.653 0.392 0.714 0.143 CB 0.519 56 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 16 D: 13 E: 12 CC for partial structure against native data = 8.06 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.632, Connect. = 0.668 for dens.mod. cycle 1 = 0.300, Contrast = 0.773, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.819, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.816, Connect. = 0.744 for dens.mod. cycle 4 = 0.300, Contrast = 0.812, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.808, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.801, Connect. = 0.752 for dens.mod. cycle 7 = 0.300, Contrast = 0.795, Connect. = 0.753 for dens.mod. cycle 8 = 0.300, Contrast = 0.790, Connect. = 0.754 for dens.mod. cycle 9 = 0.300, Contrast = 0.786, Connect. = 0.755 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 875 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 169 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.620 1.816 0.640 0.706 0.600 0.400 N 1.373 B: 11 7.776 2.044 0.425 0.843 0.800 0.600 CB 0.786 C: 11 25.830 2.076 1.156 0.880 0.800 0.600 CB 1.652 5 residues pruned to eliminate duplicates D: 9 6.033 1.889 0.204 0.524 0.875 0.750 CB 1.046 7 1.917 1.596 -0.091 0.380 0.667 0.333 CB 0.920 ? E: 15 17.108 2.354 0.227 0.537 1.000 0.643 CB 1.526 F: 7 9.722 2.103 0.577 0.707 1.000 0.667 CB 0.992 9 residues pruned to eliminate duplicates G: 6 4.641 1.963 0.297 0.648 0.800 0.800 CB 0.888 H: 7 7.206 1.960 1.077 0.690 0.667 0.500 CB 0.911 7 residues pruned to eliminate duplicates I: 16 14.450 2.291 0.404 0.425 0.867 0.533 CB 1.448 16 residues pruned to eliminate duplicates J: 10 10.447 1.805 0.188 0.852 0.889 0.778 CB 1.351 K: 15 10.746 2.223 0.169 0.499 0.857 0.571 CB 1.291 15 residues pruned to eliminate duplicates L: 7 24.693 2.053 1.222 0.873 1.000 1.000 CB 1.610 7 residues pruned to eliminate duplicates M: 7 5.765 2.144 0.535 0.265 0.667 0.333 N 1.402 7 residues pruned to eliminate duplicates N: 9 8.047 1.815 0.609 0.300 0.750 0.500 O 1.625 O: 15 5.821 2.080 0.276 0.169 0.571 0.214 CB 1.534 15 residues pruned to eliminate duplicates P: 9 5.086 1.948 0.289 0.367 0.750 0.500 CB 1.101 Q: 6 3.774 1.672 0.354 0.419 0.800 0.400 CB 1.014 6 1.014 1.987 0.247 0.753 0.800 0.200 CB 0.183 ? R: 8 6.703 1.972 0.321 0.361 0.857 0.429 CB 1.318 6 residues pruned to eliminate duplicates S: 8 3.585 1.633 0.797 0.355 0.429 0.429 N 1.260 T: 7 7.628 1.961 0.482 0.800 0.833 0.667 CB 0.989 U: 13 14.577 2.000 0.369 0.768 1.000 0.500 CB 1.212 13 residues pruned to eliminate duplicates V: 10 7.210 2.121 0.309 0.579 0.778 0.444 CB 1.032 10 residues pruned to eliminate duplicates W: 9 6.630 1.956 0.003 0.702 0.875 0.625 CB 1.136 7 residues pruned to eliminate duplicates X: 8 11.407 2.026 0.359 0.812 1.000 0.714 CB 1.194 8 residues pruned to eliminate duplicates Y: 7 12.998 2.040 0.971 0.572 0.833 0.333 CB 1.477 Z: 6 5.553 2.057 0.047 0.559 0.800 0.600 CB 1.360 6 residues pruned to eliminate duplicates Z: 17 6.458 1.907 0.264 0.387 0.625 0.375 CB 1.208 Z: 14 7.210 1.721 0.727 0.286 0.615 0.462 O 1.391 Z: 12 6.734 1.989 0.221 0.321 0.727 0.455 CB 1.401 12 residues pruned to eliminate duplicates Z: 6 4.234 1.786 0.239 0.307 0.800 0.600 O 1.325 Z: 6 3.822 1.691 0.710 0.284 0.600 0.400 CB 1.256 Z: 10 3.553 1.239 0.724 0.527 0.889 0.444 N 0.607 Z: 7 4.881 1.785 0.704 0.692 0.833 0.500 CB 0.659 Z: 6 3.056 1.491 0.485 0.285 1.000 0.400 CB 0.786 Z: 7 5.764 2.027 0.084 0.605 0.833 0.500 CB 1.164 7 residues pruned to eliminate duplicates Z: 9 4.062 1.814 -0.073 0.717 0.750 0.625 O 0.936 Z: 8 7.056 2.050 0.670 0.557 0.714 0.571 CB 1.033 7 residues pruned to eliminate duplicates 6 1.756 1.480 0.151 0.351 0.600 0.400 CB 0.902 ? Z: 9 6.344 1.990 0.270 0.608 0.750 0.500 CB 1.068 9 residues pruned to eliminate duplicates Z: 11 14.808 2.141 0.421 0.631 0.900 0.800 CB 1.513 11 residues pruned to eliminate duplicates Z: 7 3.404 1.024 0.764 0.603 0.833 0.500 CB 0.837 6 0.813 1.246 0.905 0.288 0.200 0.200 O 0.973 ? 6 0.962 1.376 1.068 0.112 0.400 0.000 N 0.618 ? Z: 7 3.725 2.206 0.053 0.350 0.500 0.500 N 1.540 7 residues pruned to eliminate duplicates Z: 9 4.749 1.809 0.365 0.286 0.625 0.375 N 1.384 Using tripeptides from previous cycle as seeds Z: 9 8.519 1.925 0.222 0.816 0.875 0.750 CB 1.112 10 residues pruned to eliminate duplicates Z: 6 3.771 1.642 0.221 0.289 0.800 0.600 CA 1.333 6 residues pruned to eliminate duplicates Z: 9 9.464 2.025 0.159 0.728 0.875 0.750 CB 1.327 9 residues pruned to eliminate duplicates Z: 8 4.272 1.965 0.183 0.443 0.714 0.286 CB 1.032 8 residues pruned to eliminate duplicates Z: 10 11.013 2.102 0.526 0.569 0.778 0.444 CB 1.376 10 residues pruned to eliminate duplicates Z: 13 7.419 1.937 0.433 0.559 0.667 0.333 CB 1.093 13 residues pruned to eliminate duplicates Z: 9 13.023 2.196 0.431 0.714 0.875 0.625 CB 1.380 9 residues pruned to eliminate duplicates Z: 10 12.602 2.038 0.771 0.700 0.889 0.333 CB 1.091 10 residues pruned to eliminate duplicates Z: 11 7.764 2.034 0.517 0.660 0.800 0.400 CB 0.858 11 residues pruned to eliminate duplicates Z: 11 3.613 1.915 0.737 0.374 0.400 0.200 CB 0.982 11 residues pruned to eliminate duplicates Z: 15 17.002 2.401 0.179 0.607 0.929 0.500 CB 1.562 15 residues pruned to eliminate duplicates Z: 6 24.877 2.382 1.057 0.803 1.000 1.000 CA 1.742 6 residues pruned to eliminate duplicates Z: 15 21.928 2.363 0.450 0.577 0.929 0.786 CB 1.710 15 residues pruned to eliminate duplicates Z: 9 12.594 1.868 0.761 0.669 0.875 0.500 CB 1.324 8 residues pruned to eliminate duplicates Z: 9 13.123 2.205 0.580 0.588 0.875 0.750 CB 1.399 9 residues pruned to eliminate duplicates Z: 14 14.926 2.362 0.118 0.587 0.923 0.538 CB 1.563 14 residues pruned to eliminate duplicates Z: 15 16.116 2.430 0.112 0.574 0.929 0.643 CB 1.599 15 residues pruned to eliminate duplicates Z: 16 16.455 2.291 0.184 0.580 0.933 0.533 CB 1.554 16 residues pruned to eliminate duplicates Z: 16 17.318 2.305 0.220 0.488 0.933 0.600 CB 1.725 16 residues pruned to eliminate duplicates Z: 15 5.496 2.080 -0.024 0.204 0.714 0.286 CB 1.439 15 residues pruned to eliminate duplicates Z: 15 19.891 2.418 0.430 0.528 0.929 0.786 CB 1.610 15 residues pruned to eliminate duplicates Z: 15 15.458 2.417 0.178 0.475 0.929 0.571 CB 1.602 15 residues pruned to eliminate duplicates Z: 7 5.714 2.273 0.026 0.388 0.667 0.500 CB 1.688 7 residues pruned to eliminate duplicates Z: 15 12.369 2.406 0.214 0.425 0.786 0.500 CB 1.557 15 residues pruned to eliminate duplicates Z: 7 15.477 2.041 0.710 0.806 1.000 1.000 CB 1.386 Z: 7 15.032 2.189 0.359 0.758 1.000 0.333 CB 1.640 6 residues pruned to eliminate duplicates Z: 7 11.142 2.149 0.461 0.662 0.833 0.500 CB 1.496 8 residues pruned to eliminate duplicates Z: 7 12.070 2.201 0.169 0.645 1.000 0.500 CB 1.672 7 residues pruned to eliminate duplicates Z: 7 6.619 2.101 0.084 0.632 1.000 0.500 CB 1.047 6 residues pruned to eliminate duplicates Z: 11 17.663 2.211 0.622 0.773 0.800 0.500 CB 1.530 19 residues pruned to eliminate duplicates Z: 10 10.799 2.090 0.382 0.725 0.889 0.556 CB 1.144 10 residues pruned to eliminate duplicates Z: 11 21.436 2.350 0.817 0.713 0.800 0.600 CB 1.636 11 residues pruned to eliminate duplicates Z: 15 14.916 2.157 0.761 0.517 0.643 0.357 CB 1.606 15 residues pruned to eliminate duplicates Z: 14 17.364 2.165 0.636 0.651 0.846 0.385 CB 1.397 14 residues pruned to eliminate duplicates Z: 11 12.742 2.214 0.524 0.490 0.900 0.300 CB 1.340 11 residues pruned to eliminate duplicates Z: 7 15.368 2.322 0.699 0.612 1.000 0.500 CB 1.430 12 residues pruned to eliminate duplicates Z: 12 20.818 2.333 0.548 0.675 0.909 0.273 CB 1.626 12 residues pruned to eliminate duplicates Z: 9 11.755 2.163 0.659 0.522 0.750 0.000 CB 1.511 9 residues pruned to eliminate duplicates Z: 10 11.126 2.097 0.703 0.552 0.667 0.111 N 1.481 10 residues pruned to eliminate duplicates 62 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 8 D: 16 E: 20 CC for partial structure against native data = 9.55 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.713, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.862, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.885, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.862, Connect. = 0.740 for dens.mod. cycle 4 = 0.300, Contrast = 0.847, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.832, Connect. = 0.746 for dens.mod. cycle 6 = 0.300, Contrast = 0.820, Connect. = 0.748 for dens.mod. cycle 7 = 0.300, Contrast = 0.809, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.801, Connect. = 0.750 for dens.mod. cycle 9 = 0.300, Contrast = 0.792, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 838 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 176 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 16.162 2.254 0.906 0.784 0.714 0.571 CB 1.551 B: 6 4.271 1.826 0.790 0.300 0.800 0.600 CB 0.913 C: 6 13.721 2.082 1.387 0.290 1.000 0.400 N 1.563 D: 8 7.152 2.087 0.143 0.667 0.857 0.714 CB 1.132 E: 14 13.410 2.174 0.006 0.595 1.000 0.538 CB 1.554 F: 10 11.229 2.035 0.492 0.525 0.778 0.444 N 1.545 10 residues pruned to eliminate duplicates G: 8 3.035 1.596 0.045 0.206 0.857 0.429 CB 1.136 H: 7 8.012 2.072 -0.046 0.578 1.000 0.667 CB 1.536 6 residues pruned to eliminate duplicates I: 9 10.199 1.938 0.577 0.524 0.875 0.500 CB 1.317 8 residues pruned to eliminate duplicates J: 6 4.008 1.907 1.407 0.281 0.600 0.600 N 0.834 K: 7 14.296 1.906 0.597 0.864 1.000 0.833 CB 1.405 7 residues pruned to eliminate duplicates L: 8 4.849 1.802 0.586 0.287 0.571 0.286 N 1.425 M: 6 4.032 1.618 0.048 0.565 0.800 0.800 CB 1.249 N: 13 10.358 2.140 0.293 0.501 0.833 0.417 CB 1.295 13 residues pruned to eliminate duplicates O: 8 2.847 1.344 0.397 0.339 0.714 0.571 N 0.956 P: 10 16.501 1.982 0.988 0.676 0.889 0.889 CB 1.336 Q: 7 9.231 2.189 0.184 0.623 0.833 0.833 N 1.554 6 residues pruned to eliminate duplicates R: 6 3.493 1.456 0.102 0.570 1.000 0.800 N 0.910 4 residues pruned to eliminate duplicates S: 7 5.013 1.958 0.072 0.374 0.833 0.333 N 1.339 T: 8 11.211 2.026 0.592 0.741 0.714 0.571 CB 1.482 8 residues pruned to eliminate duplicates U: 6 7.978 1.886 1.137 0.709 0.800 0.200 CB 0.915 V: 8 5.145 1.675 0.655 0.330 0.857 0.571 CB 0.987 W: 6 3.316 1.420 0.604 0.395 0.800 0.400 N 0.909 X: 6 5.009 2.167 -0.030 0.498 0.800 0.600 CB 1.336 6 residues pruned to eliminate duplicates Y: 15 10.203 2.141 0.067 0.593 1.000 0.643 CB 1.093 15 residues pruned to eliminate duplicates Z: 9 5.973 1.913 0.297 0.369 0.750 0.500 CB 1.306 Z: 7 7.939 2.052 1.202 0.688 0.833 0.667 CB 0.725 6 residues pruned to eliminate duplicates Z: 6 4.676 1.652 0.552 0.557 0.800 0.800 O 0.964 Z: 6 2.049 1.166 0.404 0.430 0.800 0.400 CB 0.753 Z: 7 2.854 1.856 -0.012 0.498 1.000 0.500 CB 0.637 Z: 8 4.625 1.628 0.223 0.687 0.714 0.714 N 1.036 6 1.833 1.130 0.254 0.266 1.000 0.800 CB 0.755 ? Z: 6 3.776 2.167 0.231 0.240 0.600 0.600 N 1.427 5 residues pruned to eliminate duplicates Z: 6 2.161 1.947 0.320 0.358 0.600 0.600 CB 0.730 Z: 6 8.001 1.822 0.308 0.710 1.000 0.600 O 1.242 Z: 7 2.621 1.463 -0.093 0.732 1.000 0.667 N 0.654 Z: 6 4.842 1.907 0.694 0.295 0.600 0.400 O 1.405 Z: 9 2.735 1.360 0.352 0.387 0.875 0.250 CB 0.678 Using tripeptides from previous cycle as seeds Z: 10 8.190 2.002 0.688 0.575 0.667 0.556 CB 1.127 5 residues pruned to eliminate duplicates Z: 8 17.435 2.165 0.858 0.770 0.857 0.286 CB 1.505 12 residues pruned to eliminate duplicates Z: 10 10.699 1.952 0.236 0.675 0.889 0.333 CB 1.415 9 residues pruned to eliminate duplicates Z: 8 9.241 1.978 0.176 0.849 1.000 0.857 CB 1.113 9 residues pruned to eliminate duplicates Z: 8 11.277 2.061 0.107 0.758 1.000 0.571 CB 1.485 8 residues pruned to eliminate duplicates Z: 7 13.602 1.949 0.836 0.872 1.000 0.833 CB 1.131 6 residues pruned to eliminate duplicates Z: 7 13.006 1.867 0.654 0.860 1.000 0.833 CB 1.264 7 residues pruned to eliminate duplicates Z: 7 7.998 2.176 0.797 0.794 0.500 0.167 N 1.290 7 residues pruned to eliminate duplicates Z: 7 13.305 2.229 0.247 0.709 1.000 1.000 CB 1.617 7 residues pruned to eliminate duplicates Z: 6 15.975 2.355 0.408 0.810 1.000 1.000 CB 1.645 9 residues pruned to eliminate duplicates Z: 6 4.168 2.057 0.360 0.298 0.600 0.400 CB 1.391 6 residues pruned to eliminate duplicates Z: 6 6.896 1.737 0.431 0.478 1.000 0.800 CB 1.269 5 residues pruned to eliminate duplicates Z: 7 12.407 1.775 0.805 0.741 0.833 0.167 N 1.528 6 residues pruned to eliminate duplicates Z: 7 9.981 2.010 0.548 0.691 1.000 0.667 CB 1.100 7 residues pruned to eliminate duplicates Z: 9 10.850 2.212 0.256 0.644 0.875 0.500 CB 1.379 9 residues pruned to eliminate duplicates Z: 15 13.213 2.213 0.160 0.599 0.929 0.429 CB 1.349 15 residues pruned to eliminate duplicates Z: 10 11.823 2.070 0.300 0.626 1.000 0.667 CB 1.301 10 residues pruned to eliminate duplicates Z: 16 10.493 2.146 0.175 0.432 0.867 0.400 CB 1.330 17 residues pruned to eliminate duplicates Z: 7 13.939 2.255 0.676 0.623 1.000 0.667 CB 1.340 7 residues pruned to eliminate duplicates Z: 13 13.892 2.246 0.108 0.658 1.000 0.583 CB 1.392 13 residues pruned to eliminate duplicates Z: 15 12.629 2.179 0.081 0.567 0.929 0.571 CB 1.446 15 residues pruned to eliminate duplicates Z: 9 6.168 1.968 -0.046 0.371 0.875 0.500 N 1.525 9 residues pruned to eliminate duplicates Z: 8 5.804 2.062 -0.138 0.456 0.857 0.571 CB 1.506 8 residues pruned to eliminate duplicates Z: 23 11.911 2.063 0.415 0.363 0.727 0.500 CB 1.386 15 residues pruned to eliminate duplicates Z: 7 10.770 2.402 0.460 0.679 0.833 0.667 CB 1.276 7 residues pruned to eliminate duplicates Z: 10 18.721 1.982 0.929 0.863 1.000 0.667 CB 1.197 19 residues pruned to eliminate duplicates Z: 9 13.650 2.077 1.233 0.712 0.750 0.625 CB 1.145 9 residues pruned to eliminate duplicates Z: 6 6.389 2.074 1.726 0.291 0.600 0.600 CB 1.065 6 residues pruned to eliminate duplicates Z: 11 13.100 1.845 1.136 0.720 0.800 0.400 CB 1.077 9 residues pruned to eliminate duplicates Z: 9 14.610 1.913 0.899 0.853 1.000 0.750 CB 1.051 10 residues pruned to eliminate duplicates Z: 7 10.352 1.887 1.279 0.447 0.833 0.500 CB 1.246 7 residues pruned to eliminate duplicates Z: 7 3.309 1.498 0.803 0.294 0.667 0.333 CB 0.945 6 1.293 1.329 0.532 0.483 0.400 0.200 N 0.722 ? 6 1.862 1.597 0.391 0.406 0.600 0.400 CB 0.689 ? 69 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 10 D: 8 E: 16 F: 11 G: 11 CC for partial structure against native data = 9.44 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.701, Connect. = 0.665 for dens.mod. cycle 1 = 0.300, Contrast = 0.838, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.860, Connect. = 0.726 for dens.mod. cycle 3 = 0.300, Contrast = 0.839, Connect. = 0.731 for dens.mod. cycle 4 = 0.300, Contrast = 0.823, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.811, Connect. = 0.739 for dens.mod. cycle 6 = 0.300, Contrast = 0.802, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.793, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.785, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.779, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 851 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 173 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 10.150 2.502 0.106 0.708 0.667 0.333 CB 1.859 B: 7 7.277 1.702 0.470 0.826 1.000 0.667 CB 0.895 C: 10 4.393 1.811 0.168 0.261 0.778 0.444 CB 1.169 D: 7 13.462 1.852 1.031 0.745 0.833 0.667 CB 1.409 E: 6 10.418 1.996 0.670 0.661 0.800 0.800 N 1.505 F: 7 10.560 1.848 0.883 0.464 1.000 0.667 CB 1.285 G: 6 3.198 1.842 0.628 0.476 0.800 0.600 CB 0.611 H: 7 12.493 1.971 0.535 0.685 1.000 0.833 CA 1.422 7 residues pruned to eliminate duplicates I: 7 11.385 1.841 0.399 0.871 1.000 0.667 CB 1.316 7 residues pruned to eliminate duplicates J: 11 6.691 1.980 0.303 0.428 0.800 0.800 CB 1.106 K: 7 12.505 2.098 0.443 0.880 1.000 1.000 CB 1.222 7 residues pruned to eliminate duplicates L: 6 3.120 1.910 0.881 0.108 0.600 0.200 CB 1.065 M: 8 6.386 1.832 0.341 0.252 1.000 0.571 O 1.307 N: 9 5.999 1.980 -0.017 0.423 1.000 0.500 CB 1.181 9 residues pruned to eliminate duplicates O: 17 5.705 1.750 0.253 0.361 0.750 0.500 CB 1.008 8 residues pruned to eliminate duplicates P: 6 4.349 1.193 0.807 0.786 1.000 0.800 N 0.701 Q: 9 10.702 2.070 0.465 0.359 1.000 0.500 CB 1.453 8 residues pruned to eliminate duplicates R: 6 3.291 1.493 0.479 0.686 0.800 0.800 CB 0.702 S: 9 4.602 1.861 0.892 0.274 0.625 0.250 CB 0.956 T: 7 6.324 2.056 0.597 0.268 0.667 0.500 N 1.536 U: 6 5.473 2.055 0.110 0.576 0.800 0.400 CB 1.246 V: 6 4.733 2.035 0.262 0.626 0.800 0.800 CB 0.915 6 residues pruned to eliminate duplicates W: 10 3.450 1.642 0.187 0.314 0.778 0.444 CB 0.931 10 residues pruned to eliminate duplicates X: 8 3.427 1.835 0.474 0.575 0.714 0.286 CB 0.624 7 1.709 1.518 0.588 0.248 0.500 0.333 CB 0.774 ? Y: 6 10.502 2.167 0.265 0.749 1.000 0.800 CB 1.372 7 residues pruned to eliminate duplicates Z: 7 13.424 2.275 0.444 0.573 0.833 0.333 O 1.866 Z: 7 7.655 2.103 0.184 0.512 0.833 0.500 CB 1.487 7 residues pruned to eliminate duplicates Z: 10 4.757 2.026 -0.079 0.251 0.889 0.333 CB 1.272 10 residues pruned to eliminate duplicates Z: 8 6.382 2.001 0.101 0.435 1.000 0.429 CB 1.171 8 residues pruned to eliminate duplicates Z: 7 2.430 1.713 0.267 0.126 0.833 0.500 CB 0.876 Z: 6 5.758 2.148 0.253 0.533 0.600 0.200 CB 1.544 Z: 7 4.255 1.447 0.370 0.600 0.833 0.667 CB 0.956 Z: 6 3.601 2.104 0.832 0.223 0.400 0.400 CA 1.445 Z: 18 7.635 1.872 0.315 0.438 0.824 0.471 CB 0.974 18 residues pruned to eliminate duplicates Z: 8 4.919 1.857 0.476 0.397 0.714 0.429 CB 1.059 6 residues pruned to eliminate duplicates 7 1.549 1.552 -0.283 0.250 0.667 0.500 CB 1.137 ? Z: 7 3.765 1.942 -0.096 0.243 0.833 0.333 CB 1.415 Z: 6 4.368 2.003 0.814 0.284 0.600 0.400 N 1.143 Z: 8 2.033 1.527 0.030 0.530 0.714 0.286 CB 0.664 Z: 6 6.661 1.786 0.359 0.655 0.800 0.600 N 1.328 6 1.948 1.781 0.182 0.146 0.600 0.200 CB 1.069 ? Using tripeptides from previous cycle as seeds Z: 8 7.110 1.749 0.683 0.500 0.857 0.143 CB 1.065 6 residues pruned to eliminate duplicates Z: 7 6.055 1.612 0.330 0.605 0.833 0.500 CB 1.252 8 residues pruned to eliminate duplicates Z: 6 11.352 1.798 0.553 0.689 1.000 0.800 O 1.529 5 residues pruned to eliminate duplicates Z: 9 9.797 1.888 0.245 0.845 1.000 0.625 CB 1.095 7 residues pruned to eliminate duplicates Z: 10 9.507 1.853 0.228 0.784 0.889 0.556 CB 1.220 8 residues pruned to eliminate duplicates Z: 10 10.369 1.687 0.610 0.844 1.000 0.778 CB 0.947 11 residues pruned to eliminate duplicates Z: 9 8.417 1.890 0.473 0.792 0.625 0.375 N 1.324 9 residues pruned to eliminate duplicates Z: 11 7.187 1.894 0.398 0.350 0.800 0.400 CB 1.263 11 residues pruned to eliminate duplicates Z: 7 9.042 2.088 0.663 0.470 0.833 0.333 N 1.316 6 residues pruned to eliminate duplicates Z: 6 10.394 2.199 0.760 0.477 0.800 0.600 N 1.537 6 residues pruned to eliminate duplicates Z: 8 8.879 1.730 0.361 0.571 1.000 0.571 CB 1.330 Z: 6 5.358 1.505 0.292 0.478 1.000 0.400 N 1.260 4 residues pruned to eliminate duplicates Z: 6 3.343 1.279 0.584 0.836 0.800 0.600 N 0.691 6 residues pruned to eliminate duplicates Z: 6 9.844 2.092 0.467 0.778 1.000 0.400 CB 1.123 6 residues pruned to eliminate duplicates Z: 11 7.249 1.880 0.299 0.340 0.900 0.300 CB 1.242 11 residues pruned to eliminate duplicates Z: 7 6.932 2.141 0.415 0.606 0.667 0.500 CB 1.267 16 residues pruned to eliminate duplicates Z: 7 15.109 2.056 0.550 0.803 1.000 0.333 N 1.485 7 residues pruned to eliminate duplicates Z: 7 11.424 1.964 0.504 0.669 1.000 0.833 CB 1.351 7 residues pruned to eliminate duplicates Z: 18 11.889 1.956 0.342 0.454 0.882 0.412 CB 1.305 17 residues pruned to eliminate duplicates Z: 10 8.753 1.645 0.399 0.694 0.889 0.778 CB 1.194 10 residues pruned to eliminate duplicates Z: 6 3.455 1.758 0.097 0.413 0.800 0.600 CB 1.097 Z: 7 9.158 2.236 0.923 0.558 0.667 0.000 CB 1.233 7 residues pruned to eliminate duplicates Z: 11 10.223 2.011 0.640 0.591 0.700 0.200 CB 1.285 9 residues pruned to eliminate duplicates Z: 9 9.926 1.890 0.987 0.677 0.750 0.375 CB 1.059 17 residues pruned to eliminate duplicates Z: 6 8.916 2.046 1.227 0.769 0.600 0.400 CB 1.149 6 residues pruned to eliminate duplicates Z: 6 7.448 2.050 1.114 0.601 0.600 0.200 CB 1.164 6 residues pruned to eliminate duplicates Z: 6 6.581 2.310 0.826 0.299 0.600 0.400 N 1.455 Z: 10 13.854 1.667 1.227 0.776 0.889 0.556 CB 1.097 14 residues pruned to eliminate duplicates 6 1.748 1.177 0.416 0.389 0.800 0.600 O 0.660 ? 61 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 8 D: 9 E: 12 F: 18 CC for partial structure against native data = 8.39 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.738, Connect. = 0.672 for dens.mod. cycle 1 = 0.300, Contrast = 0.877, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.884, Connect. = 0.731 for dens.mod. cycle 3 = 0.300, Contrast = 0.855, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.833, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.817, Connect. = 0.739 for dens.mod. cycle 6 = 0.300, Contrast = 0.804, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.795, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.786, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.779, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 869 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 175 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.039 2.283 0.323 0.615 0.714 0.571 CB 1.263 B: 9 7.135 1.922 0.502 0.661 0.625 0.500 CB 1.205 C: 7 5.610 1.727 0.797 0.592 0.833 0.500 CB 0.811 D: 7 10.461 2.380 0.902 0.363 0.667 0.333 CB 1.640 9 residues pruned to eliminate duplicates E: 10 8.487 2.040 0.864 0.725 0.667 0.556 CB 0.911 7 residues pruned to eliminate duplicates F: 10 7.249 1.914 0.104 0.343 0.889 0.444 CB 1.526 G: 6 5.615 2.140 0.772 0.573 0.600 0.200 N 1.028 6 residues pruned to eliminate duplicates H: 9 16.753 1.980 0.925 0.742 0.875 0.625 CB 1.429 I: 7 17.046 2.051 0.596 0.743 1.000 0.833 CB 1.710 J: 7 17.626 1.998 0.744 0.764 1.000 0.833 CB 1.634 7 residues pruned to eliminate duplicates K: 6 5.648 1.790 0.632 0.509 0.800 0.600 O 1.071 6 residues pruned to eliminate duplicates L: 6 8.894 1.982 0.427 0.627 0.800 0.600 CB 1.561 M: 7 11.226 1.833 0.450 0.820 1.000 0.500 CB 1.307 N: 6 5.747 2.144 0.048 0.404 0.800 0.400 CB 1.582 O: 8 4.757 1.714 0.694 0.275 0.571 0.286 O 1.398 6 residues pruned to eliminate duplicates P: 6 8.477 1.955 0.497 0.507 0.800 0.400 CB 1.607 Q: 7 6.786 2.170 0.252 0.501 0.667 0.167 CB 1.528 R: 6 2.481 1.892 0.054 0.335 0.600 0.600 CB 1.111 S: 7 7.083 2.220 0.393 0.250 0.667 0.333 CB 1.871 T: 7 12.920 1.956 0.692 0.865 0.833 0.833 CB 1.401 6 residues pruned to eliminate duplicates U: 8 2.840 1.777 -0.017 0.233 0.714 0.286 N 1.173 V: 12 5.510 1.663 0.199 0.360 0.727 0.545 N 1.332 W: 7 5.023 1.938 -0.022 0.487 1.000 0.500 CB 1.095 X: 8 2.038 1.341 0.804 0.349 0.571 0.429 O 0.657 Y: 8 2.765 2.008 -0.317 0.231 0.857 0.286 CB 1.217 5 residues pruned to eliminate duplicates 6 1.326 1.440 0.098 0.299 0.400 0.400 O 1.174 ? Z: 6 5.807 1.757 0.714 0.287 0.800 0.600 C 1.370 Z: 9 6.039 2.047 0.439 0.375 0.750 0.500 CB 1.105 9 residues pruned to eliminate duplicates Z: 7 3.979 1.787 0.553 0.391 0.833 0.333 CB 0.788 Z: 6 8.638 2.162 0.751 0.506 0.600 0.400 CB 1.689 Z: 10 8.552 1.528 0.607 0.825 0.889 0.667 N 0.986 8 residues pruned to eliminate duplicates Z: 6 2.892 1.546 0.782 0.295 0.600 0.600 O 0.983 Z: 7 3.512 1.855 -0.211 0.584 0.833 0.833 CB 1.084 Z: 9 2.710 1.535 0.131 0.212 0.750 0.375 CB 1.033 8 1.994 1.602 0.007 0.237 0.857 0.286 N 0.739 ? Z: 12 4.992 1.603 0.149 0.419 0.909 0.455 CB 0.979 Z: 8 2.553 1.591 0.135 0.371 0.429 0.429 O 1.431 8 residues pruned to eliminate duplicates Z: 6 4.890 1.447 0.423 0.581 1.000 0.600 O 0.982 Z: 9 3.354 1.754 0.381 0.302 0.500 0.375 CB 1.221 6 residues pruned to eliminate duplicates Z: 7 3.045 1.518 0.570 0.230 0.667 0.167 N 1.071 Z: 7 6.225 1.796 1.130 0.242 0.667 0.333 N 1.343 Z: 7 7.400 1.690 0.671 0.681 0.833 0.667 N 1.087 14 residues pruned to eliminate duplicates Z: 8 5.203 1.872 0.282 0.358 0.857 0.571 CB 1.114 8 residues pruned to eliminate duplicates Z: 6 4.033 1.519 0.796 0.387 0.600 0.600 CA 1.241 6 1.985 1.975 0.646 0.104 0.600 0.400 CB 0.754 ? Using tripeptides from previous cycle as seeds Z: 6 15.824 2.078 0.752 0.625 1.000 0.800 CB 1.727 6 residues pruned to eliminate duplicates Z: 6 4.553 1.491 0.600 0.311 0.800 0.600 N 1.316 6 residues pruned to eliminate duplicates Z: 11 9.027 1.710 0.432 0.489 0.900 0.700 CB 1.309 10 residues pruned to eliminate duplicates Z: 7 6.925 1.534 0.573 0.661 0.833 0.333 N 1.210 Z: 6 7.558 1.570 0.577 0.630 1.000 0.400 O 1.207 6 residues pruned to eliminate duplicates Z: 6 4.722 1.648 0.352 0.554 0.800 0.600 CB 1.125 6 residues pruned to eliminate duplicates Z: 7 6.988 1.528 0.417 0.713 1.000 0.500 CB 1.087 7 residues pruned to eliminate duplicates Z: 7 4.035 1.488 0.670 0.395 0.667 0.333 CB 1.110 6 residues pruned to eliminate duplicates Z: 8 9.997 1.878 0.383 0.835 0.857 0.714 CB 1.271 9 residues pruned to eliminate duplicates Z: 8 8.496 1.789 0.264 0.672 0.857 0.429 CB 1.414 8 residues pruned to eliminate duplicates Z: 7 10.567 1.999 0.379 0.650 1.000 0.500 CB 1.360 8 residues pruned to eliminate duplicates Z: 10 14.024 1.762 0.608 0.837 0.889 0.667 CB 1.389 8 residues pruned to eliminate duplicates Z: 9 11.723 1.831 0.686 0.806 1.000 0.500 CB 1.028 9 residues pruned to eliminate duplicates Z: 7 4.828 2.183 -0.042 0.651 0.667 0.333 CB 1.228 14 residues pruned to eliminate duplicates Z: 11 8.400 2.094 0.565 0.484 0.700 0.400 CB 1.177 11 residues pruned to eliminate duplicates Z: 8 8.807 2.053 1.001 0.666 0.857 0.571 CB 0.811 6 residues pruned to eliminate duplicates Z: 7 13.772 2.074 1.503 0.846 1.000 0.667 CB 0.805 8 residues pruned to eliminate duplicates Z: 8 17.089 2.222 1.338 0.842 1.000 0.714 CB 0.927 12 residues pruned to eliminate duplicates Z: 7 6.458 1.966 1.295 0.765 0.833 0.667 CB 0.554 7 residues pruned to eliminate duplicates Z: 9 2.768 1.464 1.341 0.221 0.500 0.000 CB 0.792 7 residues pruned to eliminate duplicates Z: 8 11.431 1.717 1.694 0.634 0.857 0.571 N 0.961 5 residues pruned to eliminate duplicates Z: 7 7.281 1.963 0.452 0.611 0.667 0.167 N 1.408 7 residues pruned to eliminate duplicates Z: 8 8.356 1.958 0.464 0.355 0.857 0.571 O 1.503 8 residues pruned to eliminate duplicates Z: 8 10.573 2.138 0.099 0.681 1.000 0.714 CB 1.439 8 residues pruned to eliminate duplicates Z: 8 14.464 2.185 0.463 0.673 0.857 0.571 CB 1.701 7 residues pruned to eliminate duplicates Z: 6 11.927 2.232 0.326 0.565 1.000 0.800 CB 1.692 6 residues pruned to eliminate duplicates Z: 13 8.583 2.156 -0.004 0.447 0.833 0.417 CB 1.462 15 residues pruned to eliminate duplicates Z: 7 9.444 1.686 0.487 0.769 1.000 0.500 N 1.212 Z: 7 9.203 1.676 0.270 0.784 1.000 0.667 N 1.375 7 residues pruned to eliminate duplicates 50 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 10 D: 8 E: 17 CC for partial structure against native data = 9.20 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.693, Connect. = 0.666 for dens.mod. cycle 1 = 0.300, Contrast = 0.815, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.831, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.809, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.791, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.777, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.765, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.754, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.747, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.740, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 862 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 175 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.908 2.226 0.721 0.819 0.833 0.500 CB 0.864 B: 7 10.522 1.748 0.310 0.843 1.000 1.000 CB 1.397 C: 8 13.783 1.945 0.409 0.708 1.000 0.429 CB 1.574 D: 7 22.448 2.381 0.749 0.686 1.000 0.833 CB 1.856 E: 7 7.546 2.148 1.024 0.857 0.833 0.500 CB 0.627 7 residues pruned to eliminate duplicates F: 6 6.490 1.920 -0.024 0.809 1.000 0.600 CB 1.184 G: 8 8.063 2.130 0.734 0.828 1.000 0.429 CB 0.621 7 residues pruned to eliminate duplicates H: 8 14.083 2.067 0.766 0.667 0.857 0.857 CB 1.458 8 residues pruned to eliminate duplicates I: 8 15.413 1.898 0.495 0.832 1.000 0.714 CB 1.542 8 residues pruned to eliminate duplicates J: 6 3.366 1.785 0.758 0.288 0.600 0.400 CB 1.015 K: 8 5.837 2.234 -0.023 0.405 0.857 0.714 CB 1.302 L: 7 16.022 2.077 0.713 0.701 1.000 0.667 CB 1.530 7 residues pruned to eliminate duplicates M: 8 8.785 1.780 0.214 0.696 1.000 0.857 CB 1.285 N: 17 9.625 2.198 0.325 0.390 0.688 0.438 CB 1.350 15 residues pruned to eliminate duplicates O: 11 4.279 2.054 0.101 0.253 0.800 0.500 CB 0.993 P: 8 14.579 2.235 0.390 0.823 1.000 0.857 CB 1.341 6 residues pruned to eliminate duplicates Q: 6 6.912 2.147 0.161 0.559 0.800 0.600 O 1.464 R: 9 7.114 1.958 0.475 0.394 0.750 0.250 N 1.298 S: 7 18.701 1.980 1.010 0.741 1.000 0.833 CB 1.545 T: 6 9.983 2.060 0.852 0.838 1.000 0.800 CB 0.874 U: 9 15.556 2.190 0.370 0.825 1.000 0.500 CB 1.383 9 residues pruned to eliminate duplicates V: 7 20.613 2.300 0.513 0.765 1.000 1.000 CB 1.911 7 residues pruned to eliminate duplicates W: 6 5.611 1.820 0.886 0.381 0.600 0.400 CB 1.383 X: 8 6.460 1.779 0.626 0.339 0.857 0.429 CB 1.174 Y: 9 8.892 1.926 0.254 0.685 1.000 0.500 CB 1.098 9 residues pruned to eliminate duplicates Z: 8 11.915 2.132 0.056 0.755 0.857 0.714 O 1.860 6 residues pruned to eliminate duplicates Z: 7 7.931 1.954 0.305 0.841 0.667 0.667 N 1.419 7 residues pruned to eliminate duplicates Z: 11 9.410 1.924 0.707 0.706 0.800 0.700 CB 0.940 Z: 7 6.029 1.378 0.617 0.655 0.833 0.333 N 1.147 Z: 6 3.981 1.391 0.434 0.636 0.800 0.600 O 0.982 Z: 6 2.346 1.753 0.534 0.573 1.000 0.600 N 0.364 7 1.628 1.406 0.597 0.347 0.833 0.333 N 0.419 ? Z: 11 10.343 1.900 0.555 0.745 0.800 0.600 CB 1.112 11 residues pruned to eliminate duplicates Z: 6 4.236 1.301 0.118 0.730 1.000 0.400 CB 1.059 Z: 18 13.479 2.140 0.478 0.447 0.765 0.471 CB 1.428 16 residues pruned to eliminate duplicates Z: 6 2.121 1.290 0.401 0.129 0.800 0.200 O 1.043 Z: 10 3.902 1.611 0.231 0.344 0.667 0.222 CB 1.166 Z: 7 4.165 1.838 0.231 0.250 0.667 0.333 N 1.503 6 1.789 1.292 0.262 0.447 0.600 0.200 CA 0.863 ? Using tripeptides from previous cycle as seeds Z: 6 7.397 2.132 0.949 0.297 0.600 0.600 CB 1.665 6 residues pruned to eliminate duplicates Z: 7 18.576 2.397 0.374 0.740 1.000 1.000 CB 1.857 7 residues pruned to eliminate duplicates Z: 6 9.511 1.924 0.559 0.474 1.000 0.800 N 1.455 6 residues pruned to eliminate duplicates Z: 7 19.972 2.404 0.576 0.660 1.000 0.833 CB 1.855 7 residues pruned to eliminate duplicates Z: 7 23.948 2.401 0.687 0.724 1.000 0.833 CB 1.972 7 residues pruned to eliminate duplicates Z: 6 5.796 1.904 0.639 0.533 0.600 0.200 N 1.340 5 residues pruned to eliminate duplicates Z: 7 10.637 1.928 0.690 0.564 0.833 0.167 N 1.503 9 residues pruned to eliminate duplicates Z: 7 10.292 1.540 0.765 0.777 1.000 0.500 O 1.210 7 residues pruned to eliminate duplicates Z: 6 7.977 1.823 0.370 0.754 0.800 0.800 CB 1.424 6 residues pruned to eliminate duplicates Z: 7 9.262 1.961 0.460 0.568 0.833 0.500 N 1.484 7 residues pruned to eliminate duplicates Z: 9 4.292 2.035 0.447 0.218 0.500 0.250 N 1.436 Z: 10 16.213 2.121 0.624 0.711 0.889 0.556 CB 1.458 25 residues pruned to eliminate duplicates Z: 10 16.345 2.145 0.610 0.813 0.778 0.444 CB 1.544 10 residues pruned to eliminate duplicates Z: 9 12.246 2.200 0.296 0.738 0.750 0.250 O 1.635 9 residues pruned to eliminate duplicates Z: 8 10.261 1.969 0.510 0.485 0.857 0.143 N 1.544 8 residues pruned to eliminate duplicates Z: 20 6.369 1.597 0.643 0.282 0.684 0.105 CB 1.041 12 residues pruned to eliminate duplicates Z: 11 14.957 1.932 0.642 0.826 0.800 0.600 CB 1.405 19 residues pruned to eliminate duplicates Z: 7 13.468 2.300 1.010 0.833 1.000 1.000 CB 0.892 7 residues pruned to eliminate duplicates Z: 8 11.961 2.216 0.862 0.596 0.714 0.714 CB 1.400 8 residues pruned to eliminate duplicates Z: 8 2.299 1.961 1.179 0.360 0.429 0.286 CB 0.551 4 residues pruned to eliminate duplicates Z: 8 12.798 2.257 1.236 0.780 0.857 0.571 CB 0.874 12 residues pruned to eliminate duplicates Z: 10 6.404 2.083 0.973 0.631 0.889 0.556 CB 0.516 8 residues pruned to eliminate duplicates Z: 8 6.656 2.032 0.319 0.612 0.714 0.286 CB 1.182 8 residues pruned to eliminate duplicates Z: 10 10.638 2.277 0.478 0.460 0.778 0.556 CB 1.411 14 residues pruned to eliminate duplicates Z: 9 13.868 2.046 0.609 0.654 0.875 0.500 CB 1.475 9 residues pruned to eliminate duplicates Z: 9 16.442 2.334 0.294 0.653 1.000 0.500 CB 1.670 8 residues pruned to eliminate duplicates Z: 7 18.353 2.282 0.471 0.706 1.000 0.500 CA 1.851 7 residues pruned to eliminate duplicates Z: 10 12.354 2.044 0.507 0.513 0.889 0.333 CB 1.485 10 residues pruned to eliminate duplicates Z: 15 11.665 2.297 0.141 0.424 0.786 0.429 CB 1.639 15 residues pruned to eliminate duplicates Z: 20 11.627 2.040 0.139 0.443 0.895 0.368 CB 1.360 20 residues pruned to eliminate duplicates Z: 24 11.656 2.157 0.177 0.349 0.739 0.391 CB 1.525 24 residues pruned to eliminate duplicates Z: 20 9.600 2.117 0.147 0.367 0.895 0.474 CB 1.170 20 residues pruned to eliminate duplicates Z: 6 3.338 2.372 -0.073 0.108 0.600 0.200 CB 1.861 53 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 7 E: 10 F: 17 CC for partial structure against native data = 6.70 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.732, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.884, Connect. = 0.719 for dens.mod. cycle 2 = 0.300, Contrast = 0.885, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.856, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.834, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.815, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.800, Connect. = 0.742 for dens.mod. cycle 7 = 0.300, Contrast = 0.789, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.780, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.772, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 852 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 173 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 14.232 1.629 0.653 0.789 0.900 0.700 CA 1.441 B: 8 17.287 2.189 0.817 0.571 1.000 0.429 N 1.534 C: 7 4.221 1.852 0.761 0.370 0.833 0.333 CB 0.729 D: 7 5.748 2.043 0.148 0.477 0.833 0.500 CB 1.229 7 residues pruned to eliminate duplicates E: 6 13.024 2.016 0.653 0.625 1.000 0.800 CA 1.553 F: 7 5.160 1.788 1.319 0.247 0.500 0.500 N 1.360 G: 7 11.060 2.209 0.521 0.537 0.833 0.500 CB 1.555 7 residues pruned to eliminate duplicates H: 9 7.901 1.839 0.485 0.526 0.875 0.625 CB 1.139 9 residues pruned to eliminate duplicates I: 7 8.185 2.052 0.443 0.761 0.667 0.667 CB 1.342 J: 6 6.411 2.076 0.323 0.444 0.800 0.600 N 1.383 K: 7 5.429 2.074 -0.398 0.836 1.000 0.833 CB 1.328 7 residues pruned to eliminate duplicates L: 11 6.648 1.847 0.334 0.530 0.800 0.600 CB 1.035 M: 8 5.203 1.655 0.306 0.450 1.000 0.429 CB 0.957 N: 8 7.983 1.959 0.589 0.448 0.714 0.571 N 1.431 7 residues pruned to eliminate duplicates O: 7 13.607 2.109 0.329 0.695 1.000 0.833 CB 1.658 6 1.819 1.537 0.291 0.376 0.800 0.600 CB 0.585 ? P: 9 12.770 1.778 1.059 0.792 1.000 0.625 CB 0.955 6 residues pruned to eliminate duplicates Q: 8 3.708 1.588 0.454 0.209 0.714 0.286 CB 1.200 R: 13 3.810 1.710 0.208 0.198 0.583 0.250 CB 1.307 S: 6 3.393 1.977 0.042 0.634 0.800 0.800 CB 0.811 6 residues pruned to eliminate duplicates T: 9 8.750 1.840 0.380 0.773 0.875 0.625 CB 1.094 7 residues pruned to eliminate duplicates U: 9 8.151 1.931 0.245 0.582 0.875 0.625 CB 1.266 16 residues pruned to eliminate duplicates V: 6 4.834 1.913 0.183 0.597 0.600 0.600 N 1.452 W: 7 7.143 1.740 0.540 0.785 0.833 0.833 CB 1.017 7 1.662 1.555 0.333 0.329 0.833 0.500 N 0.474 ? X: 10 3.628 1.303 0.653 0.293 0.778 0.444 N 0.910 Y: 8 4.027 1.573 0.096 0.502 0.857 0.571 CB 1.028 Z: 10 4.039 1.820 0.158 0.368 0.889 0.333 CB 0.828 Z: 6 6.255 1.958 0.790 0.448 0.800 0.600 N 1.052 Z: 6 3.516 1.694 0.461 0.141 0.800 0.400 CB 1.239 Z: 6 3.530 1.968 0.062 0.242 0.800 0.400 CB 1.274 6 residues pruned to eliminate duplicates Z: 7 5.301 1.991 0.256 0.555 0.667 0.333 CB 1.231 11 residues pruned to eliminate duplicates Z: 7 4.770 1.837 0.370 0.318 0.833 0.500 N 1.135 7 residues pruned to eliminate duplicates 6 1.414 1.215 0.103 0.423 0.600 0.400 CB 0.852 ? Z: 6 2.517 1.332 0.466 0.308 0.600 0.600 O 1.190 7 1.251 1.288 0.111 0.234 0.667 0.333 N 0.729 ? Z: 6 4.216 1.444 1.030 0.821 1.000 0.800 CB 0.487 Using tripeptides from previous cycle as seeds Z: 6 4.351 1.723 1.173 0.695 0.800 0.800 CB 0.544 Z: 6 4.286 1.684 0.948 0.538 0.600 0.200 N 0.938 Z: 6 4.763 1.306 0.829 0.720 1.000 0.400 N 0.731 6 residues pruned to eliminate duplicates Z: 7 4.149 1.558 0.475 0.663 0.833 0.000 N 0.761 6 residues pruned to eliminate duplicates Z: 6 4.847 1.468 0.586 0.633 0.800 0.200 CB 1.027 6 residues pruned to eliminate duplicates Z: 11 9.773 1.737 0.475 0.758 0.900 0.500 O 1.066 9 residues pruned to eliminate duplicates Z: 11 15.158 1.734 0.503 0.795 1.000 0.500 CB 1.420 11 residues pruned to eliminate duplicates Z: 11 14.027 1.733 0.474 0.853 1.000 0.700 O 1.284 11 residues pruned to eliminate duplicates Z: 11 13.966 1.707 0.645 0.846 1.000 0.400 O 1.168 11 residues pruned to eliminate duplicates Z: 9 6.349 1.718 0.600 0.693 0.750 0.500 CB 0.912 9 residues pruned to eliminate duplicates Z: 11 5.688 1.823 0.627 0.437 0.600 0.300 N 1.079 11 residues pruned to eliminate duplicates Z: 7 7.585 1.736 0.551 0.552 0.833 0.833 N 1.312 7 residues pruned to eliminate duplicates Z: 9 8.830 1.928 1.137 0.522 0.500 0.250 N 1.483 Z: 7 7.505 2.108 0.742 0.607 0.667 0.500 CB 1.130 7 residues pruned to eliminate duplicates Z: 12 6.745 2.020 0.952 0.399 0.455 0.273 CB 1.263 9 residues pruned to eliminate duplicates Z: 9 17.662 1.953 0.543 0.828 1.000 0.875 CA 1.560 22 residues pruned to eliminate duplicates Z: 9 4.325 1.725 0.049 0.578 0.625 0.500 CB 1.255 9 residues pruned to eliminate duplicates Z: 11 4.327 1.995 -0.130 0.274 0.800 0.500 CB 1.274 Z: 6 3.552 1.876 -0.012 0.225 0.800 0.400 CB 1.478 9 residues pruned to eliminate duplicates 56 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 7 D: 6 E: 7 F: 7 G: 10 CC for partial structure against native data = 8.63 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.698, Connect. = 0.666 for dens.mod. cycle 1 = 0.300, Contrast = 0.832, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.848, Connect. = 0.727 for dens.mod. cycle 3 = 0.300, Contrast = 0.822, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.805, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.792, Connect. = 0.737 for dens.mod. cycle 6 = 0.300, Contrast = 0.781, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.772, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.763, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.757, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 851 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 172 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.135 1.856 0.750 0.634 1.000 0.500 CB 1.013 B: 8 7.482 1.714 0.492 0.492 0.714 0.429 N 1.560 C: 8 8.969 2.280 -0.094 0.668 0.857 0.429 CB 1.639 D: 6 7.945 1.909 0.563 0.637 0.800 0.600 N 1.309 E: 8 7.973 1.837 0.651 0.553 0.857 0.571 CB 1.101 8 residues pruned to eliminate duplicates F: 17 6.968 1.613 0.509 0.365 0.750 0.375 O 1.104 G: 7 5.942 1.805 0.784 0.350 0.667 0.333 N 1.330 H: 7 4.845 1.730 0.863 0.296 0.667 0.667 CB 1.157 I: 8 7.470 1.929 0.056 0.637 1.000 0.714 CB 1.219 J: 9 3.913 1.920 0.724 0.391 0.500 0.375 N 0.938 K: 11 7.470 1.953 0.497 0.309 0.800 0.300 CB 1.248 L: 14 6.045 1.787 0.429 0.203 0.692 0.308 CB 1.349 10 residues pruned to eliminate duplicates M: 7 4.094 1.864 0.175 0.323 0.833 0.333 CB 1.113 N: 6 2.817 1.768 0.077 0.441 0.600 0.600 CB 1.172 10 1.842 1.741 0.785 0.166 0.222 0.222 CB 1.335 ? O: 6 4.177 1.990 0.473 0.344 0.600 0.400 CB 1.258 P: 7 2.558 1.741 0.306 0.086 0.667 0.167 C 1.175 Q: 9 6.773 2.040 0.644 0.435 0.750 0.375 N 1.018 R: 6 13.101 2.054 1.122 0.681 0.800 0.600 CB 1.422 S: 11 3.766 1.759 0.182 0.401 0.800 0.300 CB 0.794 11 residues pruned to eliminate duplicates T: 8 3.184 1.466 -0.006 0.341 0.857 0.571 CB 1.146 U: 6 3.090 1.551 0.818 0.431 0.400 0.200 C 1.316 V: 6 3.809 1.430 0.159 0.412 1.000 0.600 CB 1.128 W: 6 4.287 1.984 0.151 0.565 0.800 0.600 CB 0.985 6 residues pruned to eliminate duplicates X: 8 9.612 2.318 0.653 0.316 0.714 0.429 N 1.626 7 residues pruned to eliminate duplicates Y: 10 9.407 1.957 1.138 0.331 0.667 0.333 CB 1.352 10 residues pruned to eliminate duplicates Z: 6 3.268 1.397 0.542 0.221 0.800 0.200 CB 1.176 Z: 6 2.375 1.334 0.264 0.413 0.800 0.400 N 0.862 Using tripeptides from previous cycle as seeds Z: 13 4.484 1.935 -0.192 0.281 0.833 0.250 CB 1.271 13 residues pruned to eliminate duplicates Z: 14 7.724 1.823 0.479 0.344 0.692 0.385 N 1.360 7 residues pruned to eliminate duplicates Z: 13 12.750 1.949 0.269 0.754 0.917 0.500 CB 1.295 17 residues pruned to eliminate duplicates Z: 12 20.589 2.110 0.519 0.813 1.000 0.727 CB 1.474 23 residues pruned to eliminate duplicates Z: 9 8.112 2.088 0.083 0.706 0.750 0.500 CB 1.402 8 residues pruned to eliminate duplicates Z: 6 5.879 2.181 0.386 0.631 0.600 0.200 CB 1.282 6 residues pruned to eliminate duplicates Z: 10 17.027 2.213 0.917 0.597 0.778 0.222 CB 1.568 11 residues pruned to eliminate duplicates Z: 10 21.713 1.879 1.117 0.774 1.000 0.667 N 1.428 9 residues pruned to eliminate duplicates Z: 8 12.316 1.766 1.114 0.621 0.857 0.429 CB 1.298 8 residues pruned to eliminate duplicates Z: 11 11.751 2.033 0.591 0.467 0.800 0.800 N 1.485 11 residues pruned to eliminate duplicates Z: 10 6.323 1.674 1.085 0.409 0.556 0.333 N 1.195 10 residues pruned to eliminate duplicates Z: 7 3.316 1.730 0.121 0.362 0.667 0.500 CB 1.214 7 residues pruned to eliminate duplicates Z: 6 5.285 1.574 0.422 0.406 1.000 0.800 CA 1.166 6 residues pruned to eliminate duplicates Z: 7 5.162 1.434 0.542 0.677 0.833 0.333 CB 0.971 Z: 9 7.333 1.653 0.487 0.789 0.875 0.375 CB 0.935 Z: 7 7.942 1.965 0.609 0.665 0.667 0.167 CB 1.321 8 residues pruned to eliminate duplicates Z: 9 6.265 1.781 0.180 0.622 0.875 0.375 CB 1.074 9 residues pruned to eliminate duplicates Z: 9 11.478 1.893 0.615 0.676 0.875 0.375 O 1.290 8 residues pruned to eliminate duplicates Z: 8 9.247 1.724 0.469 0.647 0.857 0.286 N 1.404 8 residues pruned to eliminate duplicates Z: 6 7.124 1.556 1.037 0.684 0.800 0.600 O 1.062 Z: 9 10.239 1.925 0.713 0.692 0.750 0.500 N 1.228 Z: 8 17.137 1.865 0.644 0.790 1.000 0.857 C 1.637 21 residues pruned to eliminate duplicates Z: 7 14.283 2.044 0.578 0.757 0.833 0.667 CA 1.726 7 residues pruned to eliminate duplicates Z: 9 7.035 1.963 0.258 0.617 0.750 0.500 CB 1.202 9 residues pruned to eliminate duplicates Z: 7 6.357 2.022 0.497 0.325 0.833 0.333 CA 1.247 69 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 6 D: 13 E: 8 F: 7 G: 9 H: 8 CC for partial structure against native data = 9.94 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.590, Connect. = 0.664 for dens.mod. cycle 1 = 0.300, Contrast = 0.715, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.758, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.753, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.751, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.745, Connect. = 0.740 for dens.mod. cycle 6 = 0.300, Contrast = 0.742, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.740, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.736, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.733, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 848 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 184 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 14.947 2.256 0.315 0.901 1.000 1.000 CB 1.359 B: 10 17.069 2.220 0.468 0.808 1.000 0.667 CB 1.335 6 residues pruned to eliminate duplicates C: 6 12.454 2.183 0.202 0.681 1.000 1.000 CA 1.798 6 1.569 1.651 0.057 0.299 0.800 0.600 CB 0.629 ? D: 7 4.167 1.948 0.420 0.316 0.833 0.667 CB 0.904 E: 8 5.826 1.629 0.777 0.438 0.714 0.571 CB 1.135 F: 7 3.817 1.977 0.165 0.251 0.833 0.500 CB 1.080 G: 7 9.750 1.779 0.307 0.704 1.000 0.667 CB 1.422 H: 7 6.715 2.213 0.387 0.465 0.667 0.333 CB 1.387 I: 9 5.429 1.875 0.481 0.452 0.750 0.625 CB 0.968 J: 9 5.689 2.128 0.423 0.838 0.875 0.625 CB 0.567 8 1.612 1.806 -0.037 0.185 0.429 0.286 CB 1.194 ? K: 15 9.104 1.928 0.468 0.337 0.786 0.429 CB 1.306 L: 8 7.061 1.896 0.299 0.836 0.857 0.714 CB 0.946 8 residues pruned to eliminate duplicates M: 10 8.862 1.752 0.904 0.377 0.778 0.556 N 1.299 N: 9 9.912 1.966 0.339 0.604 0.875 0.500 CB 1.379 9 residues pruned to eliminate duplicates O: 6 14.893 2.149 0.598 0.669 1.000 1.000 CA 1.660 6 residues pruned to eliminate duplicates P: 6 8.393 2.144 0.158 0.681 1.000 0.800 CB 1.280 6 1.636 1.529 0.597 0.583 0.600 0.400 CB 0.461 ? Q: 7 2.590 1.414 0.144 0.259 0.833 0.333 N 1.034 R: 6 5.524 1.577 0.497 0.682 0.800 0.800 CB 1.106 S: 6 7.282 1.973 0.567 0.277 0.800 0.600 CB 1.694 6 1.170 1.550 0.599 0.111 0.600 0.200 N 0.576 ? T: 7 5.116 1.834 -0.022 0.579 1.000 0.667 CB 1.080 7 residues pruned to eliminate duplicates U: 6 6.227 1.337 0.539 0.794 1.000 0.800 O 1.047 V: 6 4.124 1.757 0.613 0.473 0.800 0.600 CB 0.836 W: 8 2.835 1.714 0.640 0.150 0.571 0.286 CB 1.025 X: 6 3.232 1.897 0.070 0.446 0.800 0.600 CB 0.941 Y: 6 5.665 1.522 0.265 0.594 1.000 0.800 CB 1.203 Z: 6 4.635 1.919 -0.028 0.413 0.800 0.600 N 1.522 5 residues pruned to eliminate duplicates Z: 6 5.769 2.108 0.023 0.731 1.000 0.800 CB 0.972 Z: 11 17.997 2.173 0.748 0.768 0.900 0.700 CB 1.313 10 residues pruned to eliminate duplicates Z: 6 2.079 1.286 0.671 0.476 0.600 0.600 CB 0.739 Z: 10 5.179 1.856 0.053 0.522 0.778 0.667 CB 1.111 Z: 6 8.328 1.911 0.425 0.648 1.000 0.600 N 1.192 Z: 10 6.892 1.841 0.602 0.545 0.778 0.333 CB 0.959 10 residues pruned to eliminate duplicates Z: 6 3.787 2.006 0.093 0.296 0.800 0.600 CB 1.213 Z: 6 2.167 1.882 0.070 0.241 0.600 0.400 CB 1.083 Using tripeptides from previous cycle as seeds Z: 9 8.525 1.976 0.392 0.503 0.750 0.625 N 1.457 8 residues pruned to eliminate duplicates Z: 7 4.468 1.616 0.557 0.290 0.833 0.500 CB 1.101 7 residues pruned to eliminate duplicates Z: 13 9.202 1.886 0.335 0.416 0.917 0.417 CB 1.257 10 residues pruned to eliminate duplicates Z: 6 4.475 1.669 0.691 0.324 0.800 0.400 N 1.076 Z: 12 16.969 2.200 0.303 0.797 1.000 0.636 CB 1.376 12 residues pruned to eliminate duplicates Z: 7 11.976 2.373 0.483 0.554 0.833 0.333 N 1.581 7 residues pruned to eliminate duplicates Z: 12 21.679 2.261 0.540 0.754 1.000 0.455 CB 1.497 12 residues pruned to eliminate duplicates Z: 11 19.613 2.227 0.903 0.783 0.800 0.400 CB 1.426 11 residues pruned to eliminate duplicates Z: 12 17.861 2.095 0.798 0.735 0.909 0.455 CB 1.274 12 residues pruned to eliminate duplicates Z: 9 15.815 2.364 0.876 0.724 0.750 0.625 CB 1.373 9 residues pruned to eliminate duplicates Z: 10 12.075 2.166 1.048 0.500 0.778 0.444 N 1.166 10 residues pruned to eliminate duplicates Z: 8 10.709 2.145 0.933 0.630 0.857 0.429 N 1.008 8 residues pruned to eliminate duplicates Z: 12 11.086 1.987 0.683 0.566 0.818 0.636 N 1.146 12 residues pruned to eliminate duplicates Z: 11 5.891 1.825 0.610 0.452 0.800 0.500 CB 0.832 11 residues pruned to eliminate duplicates Z: 8 12.286 2.240 0.217 0.697 1.000 0.714 CB 1.423 13 residues pruned to eliminate duplicates Z: 8 4.821 1.862 0.558 0.366 0.714 0.714 CB 1.016 8 residues pruned to eliminate duplicates Z: 7 15.828 2.307 0.474 0.588 1.000 0.667 CB 1.747 7 residues pruned to eliminate duplicates Z: 7 8.237 1.908 0.337 0.697 0.833 0.333 N 1.322 Z: 8 6.299 1.468 0.749 0.688 0.857 0.286 N 0.911 7 residues pruned to eliminate duplicates Z: 6 4.254 1.859 0.227 0.521 0.600 0.200 N 1.361 7 residues pruned to eliminate duplicates Z: 10 17.207 2.026 0.503 0.770 0.889 0.333 O 1.668 Z: 10 12.459 1.725 0.722 0.656 1.000 0.556 O 1.210 10 residues pruned to eliminate duplicates Z: 9 18.497 2.151 0.544 0.801 1.000 0.375 CB 1.513 10 residues pruned to eliminate duplicates Z: 10 12.102 1.754 0.441 0.756 1.000 0.444 CB 1.270 10 residues pruned to eliminate duplicates Z: 15 12.060 1.764 0.416 0.582 0.929 0.357 CB 1.284 15 residues pruned to eliminate duplicates Z: 10 11.042 1.984 0.407 0.749 0.667 0.111 O 1.584 10 residues pruned to eliminate duplicates Z: 12 9.366 1.792 0.641 0.470 0.818 0.364 CB 1.209 10 residues pruned to eliminate duplicates Z: 8 21.706 2.122 0.735 0.800 1.000 0.857 CB 1.714 7 residues pruned to eliminate duplicates Z: 9 14.092 2.046 0.617 0.756 0.875 0.625 CB 1.370 9 residues pruned to eliminate duplicates Z: 17 8.908 1.969 0.543 0.333 0.625 0.250 CB 1.409 17 residues pruned to eliminate duplicates Z: 13 13.211 2.144 0.291 0.472 0.917 0.333 N 1.548 14 residues pruned to eliminate duplicates Z: 9 17.327 2.066 0.673 0.802 1.000 0.375 CB 1.362 9 residues pruned to eliminate duplicates Z: 9 11.972 2.135 0.399 0.680 0.875 0.500 CB 1.373 9 residues pruned to eliminate duplicates 69 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 6 D: 13 E: 7 F: 7 G: 18 CC for partial structure against native data = 9.68 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.667, Connect. = 0.673 for dens.mod. cycle 1 = 0.300, Contrast = 0.791, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.812, Connect. = 0.733 for dens.mod. cycle 3 = 0.300, Contrast = 0.791, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.778, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.767, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.759, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.752, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.747, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.742, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 843 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 170 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 13.062 1.856 0.558 0.856 0.857 0.429 O 1.469 6 0.186 1.597 0.353 0.297 0.600 0.400 CB 0.081 ? B: 7 8.190 2.008 0.545 0.683 0.667 0.667 CB 1.367 C: 6 9.473 2.140 0.209 0.638 0.800 0.600 N 1.799 6 1.981 1.411 0.220 0.393 0.800 0.200 CB 0.721 ? D: 7 12.648 2.192 0.467 0.630 0.833 0.833 N 1.706 E: 12 13.512 2.052 0.802 0.710 0.727 0.273 CB 1.253 F: 7 3.379 1.490 0.468 0.428 0.667 0.667 CB 1.019 G: 9 14.723 1.912 0.571 0.787 1.000 0.500 CB 1.346 7 residues pruned to eliminate duplicates H: 6 13.038 2.154 0.274 0.680 1.000 1.000 N 1.800 7 residues pruned to eliminate duplicates I: 10 6.135 1.993 0.202 0.317 0.778 0.444 CB 1.344 J: 12 11.414 2.026 0.602 0.672 0.727 0.545 CB 1.244 12 residues pruned to eliminate duplicates K: 8 11.722 1.961 0.657 0.702 0.714 0.429 O 1.588 L: 6 3.884 1.864 0.204 0.283 0.800 0.600 CB 1.236 M: 6 3.958 1.882 0.439 0.272 0.600 0.200 N 1.410 N: 7 5.559 1.899 0.369 0.470 0.667 0.333 O 1.349 O: 12 15.151 2.039 0.389 0.747 0.909 0.636 CB 1.423 12 residues pruned to eliminate duplicates P: 7 5.626 2.043 0.226 0.655 0.833 0.667 CB 0.952 6 residues pruned to eliminate duplicates Q: 6 3.354 1.476 0.195 0.434 0.800 0.600 N 1.138 R: 7 14.753 1.947 0.532 0.833 1.000 0.667 C 1.515 8 residues pruned to eliminate duplicates S: 8 6.317 1.919 0.414 0.639 0.571 0.429 CB 1.352 8 residues pruned to eliminate duplicates T: 10 6.237 1.833 0.252 0.494 0.889 0.444 CB 1.025 U: 11 6.323 1.712 0.367 0.350 0.800 0.400 N 1.256 V: 6 3.677 1.657 0.075 0.401 0.800 0.600 N 1.280 6 residues pruned to eliminate duplicates W: 9 5.233 1.153 0.562 0.695 1.000 0.875 O 0.859 X: 8 10.106 1.965 0.775 0.448 0.857 0.286 CB 1.348 8 residues pruned to eliminate duplicates Y: 11 10.760 1.825 0.390 0.877 1.000 0.900 CB 0.974 11 residues pruned to eliminate duplicates Z: 8 4.539 1.604 0.609 0.487 0.714 0.429 CB 0.942 Z: 7 3.402 1.834 0.284 0.396 0.667 0.500 N 0.987 Z: 9 3.719 1.755 0.663 0.165 0.625 0.125 CB 1.083 Z: 6 8.819 2.057 0.322 0.577 1.000 0.800 CB 1.346 8 residues pruned to eliminate duplicates Z: 6 4.629 2.019 0.225 0.809 1.000 1.000 CB 0.640 Z: 8 6.059 1.768 0.953 0.566 0.857 0.571 CB 0.726 6 1.685 1.835 0.485 0.415 0.600 0.200 CB 0.504 ? Z: 7 6.976 1.891 0.986 0.733 0.667 0.167 N 0.922 7 residues pruned to eliminate duplicates 6 1.284 1.975 -0.141 0.252 0.400 0.400 N 1.125 ? Z: 12 6.286 1.877 0.642 0.391 0.455 0.273 N 1.518 Z: 8 7.962 1.700 0.710 0.294 0.857 0.429 N 1.521 7 1.857 1.761 -0.282 0.266 0.833 0.500 CB 0.939 ? 6 0.937 1.079 0.389 0.399 0.600 0.400 O 0.518 ? 7 0.393 1.968 0.262 0.083 0.167 0.167 CB 0.664 ? Z: 6 2.177 1.446 0.127 0.606 0.800 0.600 CB 0.675 7 1.882 1.273 0.397 0.249 0.667 0.500 N 0.865 ? Using tripeptides from previous cycle as seeds Z: 6 4.385 2.169 -0.001 0.666 0.800 0.200 CB 0.971 6 residues pruned to eliminate duplicates Z: 9 5.386 2.117 0.271 0.264 0.625 0.375 CB 1.482 9 residues pruned to eliminate duplicates Z: 8 10.017 2.169 0.677 0.784 0.714 0.429 CB 1.135 8 residues pruned to eliminate duplicates Z: 9 9.614 2.010 0.695 0.721 0.750 0.250 CB 1.089 9 residues pruned to eliminate duplicates Z: 9 9.134 2.105 0.856 0.543 0.625 0.125 CB 1.267 9 residues pruned to eliminate duplicates Z: 9 15.632 2.329 0.936 0.646 0.750 0.375 CB 1.426 11 residues pruned to eliminate duplicates Z: 11 13.742 2.037 0.706 0.704 0.800 0.500 CB 1.298 11 residues pruned to eliminate duplicates Z: 7 9.267 2.338 0.870 0.637 0.667 0.500 N 1.141 7 residues pruned to eliminate duplicates Z: 12 8.884 1.948 0.673 0.497 0.727 0.455 N 1.134 10 residues pruned to eliminate duplicates Z: 11 11.068 2.119 0.402 0.602 0.800 0.600 CB 1.336 11 residues pruned to eliminate duplicates Z: 12 3.906 1.697 0.462 0.347 0.727 0.273 CB 0.771 12 residues pruned to eliminate duplicates Z: 6 4.137 1.886 0.519 0.300 0.600 0.600 N 1.345 Z: 6 4.572 2.055 0.185 0.298 0.800 0.600 CB 1.315 11 residues pruned to eliminate duplicates Z: 8 6.106 1.641 0.271 0.662 0.714 0.429 CB 1.333 Z: 7 3.225 1.676 0.290 0.447 0.667 0.333 N 0.964 7 residues pruned to eliminate duplicates Z: 6 4.569 1.814 0.344 0.528 0.800 0.400 CB 1.018 6 residues pruned to eliminate duplicates Z: 6 6.950 1.838 0.530 0.582 1.000 0.400 CB 1.022 6 residues pruned to eliminate duplicates Z: 8 7.294 1.885 0.288 0.361 1.000 0.429 N 1.318 6 residues pruned to eliminate duplicates Z: 9 5.914 1.733 0.722 0.633 0.625 0.625 CB 0.989 Z: 10 11.280 1.794 0.462 0.794 0.889 0.556 CB 1.247 16 residues pruned to eliminate duplicates Z: 7 10.394 1.779 0.647 0.726 0.833 0.333 CB 1.417 7 residues pruned to eliminate duplicates Z: 11 8.993 1.861 0.435 0.341 1.000 0.300 CB 1.266 11 residues pruned to eliminate duplicates Z: 9 8.502 1.807 0.529 0.479 0.875 0.375 N 1.270 9 residues pruned to eliminate duplicates Z: 10 5.207 2.169 0.040 0.358 0.778 0.222 N 1.154 Z: 6 2.571 1.532 0.048 0.418 0.800 0.400 CB 0.976 6 residues pruned to eliminate duplicates Z: 14 6.339 2.039 0.540 0.160 0.538 0.154 N 1.576 11 residues pruned to eliminate duplicates Z: 7 13.195 2.111 0.528 0.784 0.833 0.167 CB 1.561 15 residues pruned to eliminate duplicates Z: 7 15.984 2.096 0.672 0.831 1.000 0.833 CB 1.398 8 residues pruned to eliminate duplicates Z: 8 17.669 2.080 0.836 0.823 0.857 0.571 N 1.543 8 residues pruned to eliminate duplicates Z: 8 16.051 2.051 0.777 0.845 0.857 0.714 CB 1.444 8 residues pruned to eliminate duplicates Z: 13 12.144 2.065 0.371 0.509 0.833 0.417 CB 1.473 13 residues pruned to eliminate duplicates 46 residues left after pruning, divided into chains as follows: A: 6 B: 12 C: 7 D: 8 E: 13 CC for partial structure against native data = 6.72 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.751, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.889, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.888, Connect. = 0.725 for dens.mod. cycle 3 = 0.300, Contrast = 0.858, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.831, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.814, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.795, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.781, Connect. = 0.740 for dens.mod. cycle 8 = 0.300, Contrast = 0.769, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.760, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 864 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 182 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.493 1.958 0.277 0.607 1.000 0.833 CB 1.400 B: 15 7.407 1.748 0.571 0.317 0.643 0.500 CB 1.373 C: 8 8.615 1.804 0.673 0.457 0.714 0.429 CB 1.580 D: 9 10.983 1.873 0.622 0.685 0.750 0.375 CB 1.438 E: 6 5.404 2.349 0.660 0.319 0.600 0.600 N 1.261 F: 6 9.517 1.730 0.594 0.614 1.000 1.000 CB 1.386 G: 6 3.488 1.523 0.276 0.604 0.600 0.600 C 1.212 H: 6 3.168 1.538 0.088 0.299 0.800 0.400 C 1.324 I: 8 12.878 1.926 0.303 0.881 1.000 0.429 CB 1.404 9 residues pruned to eliminate duplicates J: 7 5.713 1.596 1.006 0.483 0.667 0.500 N 1.112 K: 10 4.966 1.842 0.718 0.288 0.444 0.222 CB 1.493 L: 6 8.954 2.046 0.565 0.404 0.800 0.600 C 1.729 M: 8 3.715 1.563 0.593 0.261 0.857 0.571 N 0.865 N: 6 3.789 1.761 -0.107 0.598 0.800 0.400 N 1.226 O: 11 6.332 1.918 0.365 0.280 0.700 0.300 CB 1.401 P: 7 3.646 1.979 0.252 0.380 0.833 0.500 CB 0.819 Q: 6 2.605 2.020 0.424 0.287 0.400 0.400 N 1.287 R: 6 2.001 1.565 0.954 0.322 0.800 0.400 CB 0.445 S: 6 5.201 1.606 0.230 0.399 1.000 0.400 CB 1.310 T: 9 4.131 1.569 0.191 0.306 0.750 0.375 O 1.293 6 residues pruned to eliminate duplicates U: 6 4.513 1.395 0.655 0.784 0.800 0.800 O 0.851 V: 8 4.450 1.746 0.119 0.302 0.857 0.714 CB 1.254 8 residues pruned to eliminate duplicates W: 11 5.412 1.697 0.542 0.252 0.800 0.400 CB 1.087 6 residues pruned to eliminate duplicates X: 7 2.091 1.151 0.550 0.412 0.667 0.333 N 0.787 Y: 6 12.266 1.704 0.758 0.853 1.000 1.000 CA 1.354 Z: 6 3.560 1.954 0.235 0.225 0.600 0.200 CA 1.517 Z: 11 3.832 1.565 0.425 0.304 0.600 0.300 CB 1.127 12 residues pruned to eliminate duplicates Z: 7 5.399 1.605 0.506 0.396 0.833 0.333 CB 1.221 Z: 9 2.854 1.377 0.403 0.314 0.750 0.375 N 0.855 Z: 6 4.875 1.695 0.380 0.560 1.000 0.800 CB 0.879 Z: 6 4.509 1.760 0.423 0.292 0.800 0.600 N 1.270 6 0.915 1.141 0.068 0.488 0.800 0.600 CB 0.425 ? Z: 7 2.880 1.433 0.509 0.349 0.667 0.500 CB 0.961 Z: 10 5.751 1.576 0.475 0.297 0.889 0.333 CB 1.165 Using tripeptides from previous cycle as seeds Z: 6 2.293 1.684 0.267 0.240 0.800 0.600 CB 0.812 Z: 8 5.662 1.471 0.523 0.456 0.857 0.571 O 1.166 5 residues pruned to eliminate duplicates Z: 8 4.294 1.485 0.514 0.444 0.714 0.714 CB 1.070 8 residues pruned to eliminate duplicates Z: 9 11.497 1.820 0.953 0.693 0.750 0.500 N 1.278 9 residues pruned to eliminate duplicates Z: 6 8.542 2.115 1.460 0.643 0.400 0.200 CB 1.606 6 residues pruned to eliminate duplicates Z: 7 13.811 2.256 1.204 0.566 0.667 0.500 CB 1.595 7 residues pruned to eliminate duplicates Z: 9 9.720 2.177 0.635 0.400 0.875 0.500 CB 1.226 Z: 11 13.982 1.730 0.966 0.563 0.900 0.600 CB 1.359 19 residues pruned to eliminate duplicates Z: 11 13.884 1.747 0.741 0.674 0.900 0.700 CB 1.366 11 residues pruned to eliminate duplicates Z: 9 3.963 1.742 0.528 0.283 0.625 0.125 CB 1.076 Z: 12 10.735 1.907 0.345 0.699 0.818 0.636 CB 1.286 12 residues pruned to eliminate duplicates Z: 6 5.998 1.731 0.755 0.446 0.800 0.200 N 1.167 9 residues pruned to eliminate duplicates Z: 6 5.465 1.710 0.246 0.328 1.000 0.600 CA 1.385 6 residues pruned to eliminate duplicates 6 1.769 1.486 0.208 0.340 0.600 0.400 O 0.875 ? Z: 6 3.149 1.570 0.360 0.555 0.600 0.000 CB 1.042 Z: 8 11.246 1.955 0.585 0.772 0.857 0.429 CB 1.258 8 residues pruned to eliminate duplicates Z: 10 6.617 1.911 0.254 0.390 0.778 0.000 CB 1.330 10 residues pruned to eliminate duplicates Z: 8 8.953 2.130 0.510 0.541 0.714 0.286 CB 1.416 8 residues pruned to eliminate duplicates Z: 14 11.106 1.990 0.727 0.391 0.615 0.385 N 1.635 14 residues pruned to eliminate duplicates Z: 7 17.887 2.096 0.717 0.803 1.000 0.667 CA 1.557 7 residues pruned to eliminate duplicates Z: 8 18.846 1.901 1.107 0.803 1.000 0.571 CA 1.365 8 residues pruned to eliminate duplicates 54 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 9 D: 10 E: 6 F: 14 CC for partial structure against native data = 5.81 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.714, Connect. = 0.667 for dens.mod. cycle 1 = 0.300, Contrast = 0.879, Connect. = 0.706 for dens.mod. cycle 2 = 0.300, Contrast = 0.872, Connect. = 0.725 for dens.mod. cycle 3 = 0.300, Contrast = 0.845, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.821, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.801, Connect. = 0.739 for dens.mod. cycle 6 = 0.300, Contrast = 0.787, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.775, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.766, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.757, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 830 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 185 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 16.563 2.176 0.564 0.723 0.857 0.571 CA 1.755 B: 6 7.548 2.146 0.503 0.603 0.800 0.800 CB 1.186 C: 7 13.102 1.993 0.816 0.815 0.833 0.500 N 1.349 D: 7 8.517 1.951 0.642 0.632 0.833 0.500 N 1.151 7 residues pruned to eliminate duplicates E: 6 4.907 1.535 0.515 0.745 1.000 0.800 CB 0.758 F: 6 5.827 1.879 -0.021 0.658 1.000 0.800 CB 1.224 G: 9 6.509 1.818 0.565 0.439 0.875 0.250 N 0.985 H: 11 6.177 1.840 -0.159 0.846 1.000 1.000 CB 0.937 I: 6 6.463 1.483 0.667 0.613 1.000 0.600 O 1.050 6 1.989 1.756 0.416 0.291 0.600 0.400 N 0.754 ? J: 8 5.404 1.838 0.944 0.351 0.571 0.429 N 1.175 K: 6 4.044 1.764 -0.058 0.518 0.800 0.400 CB 1.337 L: 6 7.346 2.085 1.011 0.489 0.600 0.400 N 1.320 M: 10 7.557 1.865 0.420 0.653 0.778 0.667 CB 1.060 12 residues pruned to eliminate duplicates N: 6 3.236 1.572 0.312 0.332 0.800 0.600 N 1.054 O: 11 3.238 1.620 -0.024 0.423 0.700 0.300 CB 1.003 P: 6 3.936 1.470 0.773 0.660 0.600 0.400 CB 0.970 Q: 12 3.583 1.732 0.278 0.308 0.818 0.364 CB 0.739 R: 9 3.639 1.512 0.471 0.397 0.750 0.250 CB 0.860 S: 6 3.681 1.803 0.023 0.478 0.800 0.400 CB 1.141 5 residues pruned to eliminate duplicates T: 7 2.536 1.452 0.175 0.332 0.667 0.500 CB 1.093 U: 8 6.394 2.014 0.059 0.424 0.857 0.571 CB 1.430 V: 7 2.047 1.826 0.347 0.338 1.000 0.333 N 0.405 W: 9 4.496 1.301 0.271 0.381 1.000 0.375 N 1.092 Using tripeptides from previous cycle as seeds X: 8 5.037 1.722 0.120 0.336 0.857 0.286 CB 1.378 Y: 9 11.644 1.925 1.316 0.617 0.750 0.375 CB 1.102 Z: 8 11.483 2.131 0.947 0.704 0.571 0.143 CB 1.520 8 residues pruned to eliminate duplicates Z: 6 3.078 1.878 0.597 0.436 0.600 0.600 CB 0.817 6 residues pruned to eliminate duplicates Z: 14 8.029 1.733 0.731 0.372 0.769 0.462 CB 1.107 11 residues pruned to eliminate duplicates Z: 9 16.844 2.210 1.223 0.644 0.750 0.375 CB 1.414 11 residues pruned to eliminate duplicates Z: 8 9.958 1.831 1.035 0.682 0.714 0.571 CB 1.196 8 residues pruned to eliminate duplicates Z: 7 7.462 1.879 1.097 0.487 0.833 0.500 N 0.940 8 residues pruned to eliminate duplicates Z: 10 6.777 1.840 1.312 0.536 0.667 0.444 CB 0.769 9 residues pruned to eliminate duplicates Z: 7 5.171 1.294 0.661 0.488 1.000 0.333 O 0.994 Z: 6 3.286 1.507 0.770 0.338 0.600 0.400 CB 1.095 Z: 8 5.218 1.715 0.466 0.639 0.571 0.286 CB 1.205 8 residues pruned to eliminate duplicates Z: 6 3.874 2.011 0.389 0.299 0.600 0.400 N 1.294 6 residues pruned to eliminate duplicates Z: 15 5.571 1.961 0.715 0.264 0.571 0.214 N 1.015 8 residues pruned to eliminate duplicates Z: 8 18.702 1.930 0.863 0.786 1.000 0.857 N 1.529 8 residues pruned to eliminate duplicates Z: 9 16.551 2.144 0.737 0.680 0.750 0.375 CB 1.775 8 residues pruned to eliminate duplicates Z: 9 10.670 2.037 0.593 0.578 0.750 0.250 CB 1.438 9 residues pruned to eliminate duplicates Z: 6 18.811 2.283 0.875 0.582 1.000 0.600 CA 1.817 6 residues pruned to eliminate duplicates Z: 8 9.612 2.143 1.024 0.454 0.571 0.286 N 1.537 8 residues pruned to eliminate duplicates 57 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 8 D: 10 E: 7 F: 16 CC for partial structure against native data = 8.72 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.743, Connect. = 0.672 for dens.mod. cycle 1 = 0.300, Contrast = 0.885, Connect. = 0.709 for dens.mod. cycle 2 = 0.300, Contrast = 0.880, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.847, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.820, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.805, Connect. = 0.737 for dens.mod. cycle 6 = 0.300, Contrast = 0.788, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.776, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.765, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.757, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 841 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 182 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.929 2.076 0.583 0.839 0.857 0.571 CB 1.096 B: 6 5.100 1.588 0.812 0.493 0.600 0.600 N 1.331 C: 8 2.409 1.829 0.464 0.210 0.571 0.571 CB 0.838 D: 7 8.541 2.093 0.717 0.402 0.833 0.333 CB 1.290 E: 8 4.200 2.001 0.114 0.329 0.714 0.429 CB 1.203 F: 7 4.852 2.183 0.310 0.496 0.833 0.500 CB 0.835 G: 6 10.911 2.062 0.487 0.759 1.000 0.400 N 1.264 6 residues pruned to eliminate duplicates H: 9 4.653 1.592 0.760 0.250 0.750 0.375 CB 1.044 I: 8 5.040 2.107 0.251 0.347 0.714 0.571 CB 1.195 5 residues pruned to eliminate duplicates J: 6 3.219 1.849 -0.326 0.602 0.800 0.600 CB 1.310 K: 7 11.297 1.823 0.913 0.663 0.833 0.500 CB 1.364 L: 8 4.073 1.766 1.082 0.221 0.571 0.429 CB 1.016 M: 7 3.269 1.710 1.354 0.083 0.500 0.167 CB 1.137 N: 7 4.357 1.479 0.480 0.535 1.000 0.500 N 0.785 7 1.711 1.952 0.836 0.083 0.333 0.167 N 1.002 ? O: 6 6.201 1.807 0.295 0.566 0.800 0.800 CB 1.388 P: 9 3.912 1.991 0.563 0.176 0.625 0.375 CB 1.052 9 residues pruned to eliminate duplicates Q: 6 2.422 1.465 -0.024 0.372 0.800 0.600 N 1.086 R: 6 3.108 1.532 0.631 0.455 0.800 0.400 N 0.728 6 1.733 1.792 -0.094 0.105 0.800 0.400 CB 0.986 ? S: 6 9.291 1.848 0.554 0.602 1.000 0.600 CB 1.313 T: 8 3.025 1.531 -0.005 0.367 0.857 0.286 CB 1.010 U: 10 4.755 1.885 0.780 0.274 0.556 0.333 CB 1.099 V: 7 2.391 1.561 0.163 0.480 0.667 0.333 N 0.823 7 1.648 1.342 0.073 0.281 0.833 0.667 CB 0.717 ? W: 8 7.586 1.837 0.134 0.571 1.000 0.857 CB 1.285 6 1.097 1.452 0.032 0.286 0.800 0.400 CB 0.521 ? X: 6 5.747 1.727 0.467 0.695 1.000 1.000 CB 0.849 Y: 6 4.056 1.370 1.070 0.635 0.600 0.600 N 0.939 Z: 6 2.729 1.697 0.234 0.427 0.800 0.800 CB 0.786 Z: 15 6.451 1.665 0.539 0.247 0.714 0.500 CB 1.261 Z: 9 2.920 1.477 -0.069 0.403 0.875 0.375 CB 0.950 6 0.837 1.242 0.694 0.105 0.800 0.200 CB 0.368 ? 6 1.143 1.378 0.059 0.294 0.600 0.400 CB 0.736 ? Z: 7 2.471 1.535 0.719 0.360 0.500 0.167 CB 0.890 Z: 10 2.621 1.668 0.324 0.267 0.444 0.444 N 1.161 Using tripeptides from previous cycle as seeds Z: 6 4.960 1.892 0.251 0.608 1.000 0.200 CB 0.846 Z: 6 5.160 1.520 0.390 0.465 1.000 0.600 O 1.131 Z: 8 4.831 1.306 0.564 0.529 1.000 0.857 CB 0.869 4 residues pruned to eliminate duplicates Z: 7 14.204 2.228 1.129 0.640 0.833 0.333 CB 1.287 7 residues pruned to eliminate duplicates Z: 6 7.269 1.752 0.916 0.578 0.800 0.600 O 1.123 6 residues pruned to eliminate duplicates Z: 8 8.070 2.352 1.727 0.506 0.429 0.286 CB 1.103 8 residues pruned to eliminate duplicates Z: 10 18.189 2.235 1.276 0.629 0.889 0.556 CB 1.187 7 residues pruned to eliminate duplicates Z: 8 7.062 1.784 1.168 0.536 1.000 0.714 CB 0.666 7 residues pruned to eliminate duplicates Z: 7 9.537 2.026 1.441 0.642 1.000 0.500 CB 0.690 7 residues pruned to eliminate duplicates Z: 8 9.783 2.214 0.923 0.395 0.714 0.429 CB 1.359 9 residues pruned to eliminate duplicates Z: 9 9.874 1.959 1.037 0.550 0.750 0.250 CB 1.111 9 residues pruned to eliminate duplicates Z: 6 2.263 1.388 0.325 0.417 0.800 0.400 CB 0.750 Z: 8 18.788 2.146 0.849 0.670 0.857 0.571 CB 1.785 7 residues pruned to eliminate duplicates Z: 9 16.022 1.829 0.610 0.763 1.000 0.625 N 1.522 8 residues pruned to eliminate duplicates Z: 8 21.079 2.122 0.607 0.749 1.000 0.429 N 1.870 9 residues pruned to eliminate duplicates Z: 7 20.337 2.180 0.513 0.759 1.000 0.667 N 2.000 7 residues pruned to eliminate duplicates Z: 7 8.705 2.156 0.914 0.371 0.667 0.667 CA 1.482 7 residues pruned to eliminate duplicates 48 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 11 D: 10 E: 6 F: 8 CC for partial structure against native data = 7.95 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.623, Connect. = 0.659 for dens.mod. cycle 1 = 0.300, Contrast = 0.749, Connect. = 0.694 for dens.mod. cycle 2 = 0.300, Contrast = 0.782, Connect. = 0.722 for dens.mod. cycle 3 = 0.300, Contrast = 0.769, Connect. = 0.729 for dens.mod. cycle 4 = 0.300, Contrast = 0.761, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.752, Connect. = 0.737 for dens.mod. cycle 6 = 0.300, Contrast = 0.746, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.739, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.733, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.727, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 842 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 188 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 14.441 2.103 0.456 0.688 1.000 0.600 C 1.775 B: 6 7.807 2.186 0.660 0.677 0.800 0.800 CB 1.022 C: 8 12.480 2.177 0.931 0.367 0.857 0.429 N 1.511 D: 7 5.993 2.070 0.001 0.663 0.833 0.500 CB 1.218 6 residues pruned to eliminate duplicates E: 8 11.963 2.373 0.569 0.710 0.714 0.571 CB 1.405 F: 7 15.432 2.511 0.108 0.841 1.000 0.500 CB 1.689 G: 10 5.771 1.802 0.995 0.295 0.444 0.444 O 1.514 H: 13 9.029 1.941 0.240 0.333 0.917 0.500 CB 1.418 7 residues pruned to eliminate duplicates I: 14 6.503 1.912 0.286 0.375 0.615 0.308 CB 1.363 J: 8 9.297 2.325 -0.048 0.470 1.000 0.714 CB 1.638 K: 9 13.004 2.117 0.343 0.735 0.875 0.500 CB 1.496 8 residues pruned to eliminate duplicates L: 10 4.371 1.990 0.188 0.185 0.667 0.222 CB 1.349 M: 6 5.309 1.998 0.248 0.825 1.000 1.000 CB 0.719 N: 6 4.178 2.006 0.201 0.657 0.800 0.800 CB 0.837 O: 7 15.448 2.387 0.419 0.838 1.000 0.667 CB 1.391 7 residues pruned to eliminate duplicates P: 6 7.339 1.845 0.766 0.668 0.800 0.600 CB 1.078 Q: 7 4.613 1.668 0.513 0.383 0.833 0.667 CB 1.014 R: 9 6.140 1.950 0.371 0.278 0.750 0.500 N 1.391 S: 7 6.431 2.038 0.144 0.475 0.833 0.500 CB 1.387 9 residues pruned to eliminate duplicates T: 7 5.262 2.269 -0.006 0.399 0.833 0.500 CB 1.272 13 residues pruned to eliminate duplicates U: 7 4.274 2.087 0.380 0.246 0.667 0.333 N 1.218 V: 10 7.752 2.172 0.330 0.580 0.667 0.444 CB 1.242 10 residues pruned to eliminate duplicates W: 8 7.823 1.945 0.932 0.554 0.857 0.571 CB 0.871 X: 8 11.780 2.143 0.562 0.688 0.714 0.714 CB 1.568 8 residues pruned to eliminate duplicates Y: 9 2.148 1.735 0.525 0.295 0.750 0.375 CB 0.481 7 1.381 1.546 0.164 0.350 0.500 0.333 CB 0.737 ? Z: 7 7.839 1.824 0.345 0.707 0.833 0.833 CB 1.297 Z: 7 5.546 1.929 0.438 0.480 0.667 0.667 O 1.248 Z: 8 5.549 1.703 0.432 0.450 0.714 0.429 CB 1.268 6 1.731 1.631 0.000 0.343 0.600 0.400 CB 0.939 ? Z: 10 11.711 2.021 0.353 0.670 0.778 0.556 CB 1.568 Z: 14 8.965 1.825 0.386 0.330 0.846 0.462 CB 1.400 7 residues pruned to eliminate duplicates Z: 7 2.657 1.241 1.102 0.386 0.667 0.333 CA 0.704 Z: 6 3.424 1.936 0.413 0.276 0.600 0.400 N 1.201 Z: 6 9.040 1.618 1.006 0.727 0.800 0.400 O 1.269 Z: 8 17.051 2.178 0.730 0.589 1.000 0.571 CB 1.572 10 residues pruned to eliminate duplicates Z: 6 2.326 1.710 0.365 0.292 0.600 0.400 CB 0.937 Z: 13 3.479 1.543 0.596 0.255 0.583 0.250 CB 0.926 Z: 7 5.941 1.831 0.967 0.444 0.833 0.500 CB 0.857 Z: 11 4.120 1.943 0.154 0.367 0.600 0.500 CB 1.117 Z: 10 19.589 2.302 0.643 0.556 0.889 0.667 O 1.839 23 residues pruned to eliminate duplicates Z: 7 7.409 1.860 1.163 0.527 1.000 0.500 CB 0.732 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 12.108 2.213 0.312 0.558 1.000 0.833 CB 1.609 14 residues pruned to eliminate duplicates Z: 7 5.894 1.704 0.468 0.332 0.833 0.167 CB 1.387 8 residues pruned to eliminate duplicates Z: 6 4.248 1.765 0.348 0.392 0.800 0.400 CB 1.119 6 residues pruned to eliminate duplicates Z: 15 6.036 1.802 0.347 0.320 0.643 0.429 N 1.261 Z: 6 6.929 1.928 0.310 0.450 1.000 0.600 O 1.292 6 residues pruned to eliminate duplicates Z: 11 5.038 1.899 0.381 0.543 0.800 0.800 CB 0.728 Z: 6 2.010 1.713 -0.370 0.709 0.800 0.800 O 0.862 6 residues pruned to eliminate duplicates Z: 15 11.920 2.095 0.420 0.386 0.786 0.571 CB 1.538 24 residues pruned to eliminate duplicates Z: 10 5.443 1.699 0.290 0.550 0.889 0.556 CB 0.887 10 residues pruned to eliminate duplicates Z: 10 5.941 2.091 0.091 0.336 0.778 0.556 CB 1.334 10 residues pruned to eliminate duplicates Z: 17 12.147 2.073 0.516 0.435 0.750 0.500 CB 1.378 16 residues pruned to eliminate duplicates Z: 6 5.893 1.934 0.394 0.272 1.000 0.600 CB 1.267 7 residues pruned to eliminate duplicates Z: 6 3.314 1.642 0.370 0.454 0.800 0.600 CB 0.863 6 residues pruned to eliminate duplicates Z: 9 7.905 2.199 0.961 0.272 0.625 0.250 N 1.343 9 residues pruned to eliminate duplicates Z: 11 13.500 2.272 0.964 0.367 0.700 0.300 N 1.577 11 residues pruned to eliminate duplicates Z: 11 13.571 2.270 1.335 0.358 0.600 0.300 N 1.573 11 residues pruned to eliminate duplicates Z: 11 16.874 2.271 0.920 0.476 0.800 0.400 CB 1.568 11 residues pruned to eliminate duplicates Z: 12 13.844 2.272 1.043 0.422 0.727 0.455 CB 1.342 12 residues pruned to eliminate duplicates Z: 11 15.957 2.320 1.004 0.464 0.800 0.500 CB 1.408 11 residues pruned to eliminate duplicates Z: 10 7.425 2.178 0.707 0.637 0.778 0.444 CB 0.753 10 residues pruned to eliminate duplicates 7 1.532 1.559 0.310 0.239 0.667 0.333 CB 0.622 ? Z: 6 6.772 2.221 0.227 0.431 0.800 0.200 CB 1.491 5 residues pruned to eliminate duplicates Z: 7 5.574 1.691 0.153 0.572 0.833 0.167 N 1.306 7 residues pruned to eliminate duplicates Z: 6 7.515 2.153 0.309 0.361 1.000 0.400 CB 1.385 6 residues pruned to eliminate duplicates Z: 9 20.846 2.403 0.543 0.796 0.875 0.500 CB 1.752 8 residues pruned to eliminate duplicates Z: 11 15.409 2.061 0.543 0.861 0.700 0.400 N 1.608 10 residues pruned to eliminate duplicates Z: 10 23.276 2.257 0.374 0.805 1.000 0.556 N 1.918 10 residues pruned to eliminate duplicates Z: 10 18.253 2.253 0.248 0.802 0.889 0.556 N 1.870 10 residues pruned to eliminate duplicates Z: 9 21.303 2.485 0.523 0.667 0.875 0.375 N 1.950 9 residues pruned to eliminate duplicates Z: 9 14.836 2.406 0.241 0.601 0.875 0.750 CB 1.824 9 residues pruned to eliminate duplicates 48 residues left after pruning, divided into chains as follows: A: 11 B: 13 C: 7 D: 7 E: 10 CC for partial structure against native data = 6.49 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.704, Connect. = 0.668 for dens.mod. cycle 1 = 0.300, Contrast = 0.854, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.856, Connect. = 0.725 for dens.mod. cycle 3 = 0.300, Contrast = 0.827, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.804, Connect. = 0.734 for dens.mod. cycle 5 = 0.300, Contrast = 0.785, Connect. = 0.737 for dens.mod. cycle 6 = 0.300, Contrast = 0.769, Connect. = 0.738 for dens.mod. cycle 7 = 0.300, Contrast = 0.758, Connect. = 0.740 for dens.mod. cycle 8 = 0.300, Contrast = 0.748, Connect. = 0.741 for dens.mod. cycle 9 = 0.300, Contrast = 0.740, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 848 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 174 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 10.824 1.734 1.353 0.783 0.800 0.800 N 1.156 B: 7 4.318 1.373 0.495 0.513 0.833 0.500 N 1.018 6 1.181 1.789 0.550 0.419 0.600 0.400 CB 0.345 ? C: 9 4.132 1.614 0.198 0.366 0.750 0.375 N 1.163 D: 7 6.798 1.879 0.763 0.376 0.833 0.833 CB 1.148 E: 7 8.350 2.000 0.267 0.535 0.833 0.500 CB 1.561 F: 6 4.062 1.847 0.781 0.298 0.600 0.600 C 1.152 G: 7 6.005 2.048 0.247 0.266 0.833 0.333 CB 1.504 H: 9 4.457 1.741 0.498 0.362 0.625 0.250 CB 1.123 9 residues pruned to eliminate duplicates I: 7 6.104 1.951 -0.004 0.393 1.000 0.667 N 1.437 6 residues pruned to eliminate duplicates J: 6 3.783 1.892 0.911 0.107 0.600 0.400 O 1.285 K: 7 2.074 1.920 0.365 0.590 0.667 0.667 CB 0.445 L: 7 3.909 1.763 0.325 0.497 0.833 0.500 N 0.822 M: 6 3.678 1.742 0.120 0.474 0.800 0.600 N 1.082 6 residues pruned to eliminate duplicates N: 6 2.952 1.435 0.545 0.433 1.000 0.600 CB 0.638 O: 9 2.843 1.288 0.006 0.374 1.000 0.375 CB 0.888 P: 8 3.875 1.715 -0.118 0.349 0.857 0.571 O 1.331 Q: 15 5.613 1.702 0.584 0.429 0.571 0.214 N 1.048 Using tripeptides from previous cycle as seeds R: 8 9.449 2.285 0.757 0.333 0.714 0.143 N 1.494 S: 8 11.739 1.921 1.021 0.524 0.857 0.286 N 1.302 8 residues pruned to eliminate duplicates T: 6 4.112 2.278 0.662 0.533 0.600 0.400 CB 0.783 6 residues pruned to eliminate duplicates U: 11 9.264 1.945 1.094 0.240 0.600 0.200 CA 1.620 11 residues pruned to eliminate duplicates V: 6 10.077 2.404 0.612 0.358 0.800 0.400 N 1.693 5 residues pruned to eliminate duplicates W: 7 7.845 2.067 0.525 0.540 1.000 0.667 CB 0.977 7 residues pruned to eliminate duplicates X: 6 2.588 1.972 0.440 0.446 0.800 0.400 CB 0.538 Y: 8 9.454 2.176 0.507 0.526 0.857 0.571 CB 1.239 12 residues pruned to eliminate duplicates Z: 9 10.918 2.210 0.696 0.393 0.750 0.375 CB 1.539 9 residues pruned to eliminate duplicates 6 1.836 1.294 0.762 0.349 0.600 0.000 O 0.707 ? Z: 7 4.053 1.651 0.248 0.473 1.000 0.333 CB 0.825 Z: 6 5.010 1.444 0.632 0.649 0.800 0.400 N 1.035 6 residues pruned to eliminate duplicates Z: 9 14.426 1.986 0.601 0.778 1.000 0.250 CB 1.256 Z: 9 8.062 1.877 0.342 0.736 0.750 0.500 CB 1.220 9 residues pruned to eliminate duplicates Z: 7 9.992 2.110 0.290 0.587 0.833 0.333 N 1.655 7 residues pruned to eliminate duplicates Z: 7 15.122 2.212 0.438 0.664 1.000 0.333 N 1.667 7 residues pruned to eliminate duplicates Z: 8 7.381 1.948 0.247 0.655 0.714 0.429 N 1.392 8 residues pruned to eliminate duplicates Z: 9 10.234 2.110 0.977 0.536 0.750 0.500 CB 1.116 8 residues pruned to eliminate duplicates Z: 7 16.964 2.243 0.579 0.613 1.000 0.667 CB 1.757 7 residues pruned to eliminate duplicates Z: 6 16.096 2.280 0.891 0.661 1.000 0.400 N 1.439 6 residues pruned to eliminate duplicates 49 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 7 D: 11 E: 7 F: 10 CC for partial structure against native data = 6.56 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.699, Connect. = 0.656 for dens.mod. cycle 1 = 0.300, Contrast = 0.841, Connect. = 0.698 for dens.mod. cycle 2 = 0.300, Contrast = 0.845, Connect. = 0.721 for dens.mod. cycle 3 = 0.300, Contrast = 0.822, Connect. = 0.725 for dens.mod. cycle 4 = 0.300, Contrast = 0.802, Connect. = 0.729 for dens.mod. cycle 5 = 0.300, Contrast = 0.785, Connect. = 0.732 for dens.mod. cycle 6 = 0.300, Contrast = 0.773, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.763, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.754, Connect. = 0.738 for dens.mod. cycle 9 = 0.300, Contrast = 0.746, Connect. = 0.740 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 562 unique residues taking solvent into account 170 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 4.631 1.974 0.432 0.205 0.667 0.167 CB 1.423 B: 6 3.690 1.522 1.189 0.224 0.600 0.200 N 1.140 C: 9 15.277 2.249 1.325 0.578 0.750 0.375 CB 1.278 D: 11 6.688 1.848 0.744 0.287 0.600 0.500 CB 1.390 E: 7 3.083 1.680 0.112 0.566 0.500 0.500 CB 1.264 6 1.910 1.720 0.834 0.497 0.600 0.600 CB 0.453 ? F: 7 5.883 1.648 0.345 0.584 0.833 0.667 CA 1.199 6 residues pruned to eliminate duplicates G: 6 7.261 1.923 0.778 0.548 0.600 0.600 CB 1.510 H: 10 6.984 1.990 0.108 0.367 0.889 0.556 CB 1.371 I: 7 5.572 1.955 0.072 0.588 0.833 0.667 CB 1.196 J: 6 6.481 2.076 0.153 0.796 0.800 0.600 CB 1.167 K: 8 5.446 1.905 0.018 0.445 0.857 0.714 CB 1.309 8 residues pruned to eliminate duplicates L: 6 5.698 1.594 1.545 0.450 0.800 0.200 O 0.827 M: 7 4.532 2.141 0.267 0.453 0.667 0.333 CB 1.073 N: 9 3.206 1.655 0.266 0.290 0.625 0.625 CB 1.096 O: 7 2.916 1.406 0.383 0.305 1.000 0.667 N 0.760 P: 9 5.469 1.715 0.728 0.268 0.750 0.250 CB 1.133 Q: 10 5.742 1.933 0.674 0.499 0.556 0.111 N 1.067 9 residues pruned to eliminate duplicates R: 6 4.159 1.631 0.484 0.805 1.000 0.600 N 0.589 S: 14 8.960 1.956 0.568 0.386 0.923 0.385 CB 0.991 10 residues pruned to eliminate duplicates T: 10 3.456 1.767 0.219 0.342 0.778 0.556 CB 0.817 6 1.854 1.430 0.288 0.173 0.800 0.400 CB 0.836 ? U: 9 4.075 1.979 -0.043 0.296 0.875 0.125 CB 1.091 V: 9 3.268 1.722 0.314 0.185 0.750 0.125 CB 0.994 W: 11 6.979 1.566 0.987 0.365 0.700 0.400 CB 1.171 X: 9 3.007 1.546 0.463 0.210 0.625 0.375 CB 1.059 Y: 6 2.395 1.362 0.267 0.293 0.800 0.400 O 0.979 6 0.638 1.232 0.181 0.332 0.800 0.600 N 0.295 ? Using tripeptides from previous cycle as seeds Z: 7 8.253 1.881 0.258 0.524 1.000 0.833 CB 1.390 Z: 8 10.838 2.107 0.841 0.465 0.714 0.286 CB 1.531 8 residues pruned to eliminate duplicates Z: 7 4.230 2.051 0.666 0.334 0.500 0.167 N 1.211 Z: 8 10.085 2.268 1.575 0.390 0.571 0.429 CB 1.284 5 residues pruned to eliminate duplicates Z: 8 9.226 2.414 0.809 0.494 0.571 0.429 CB 1.405 8 residues pruned to eliminate duplicates Z: 7 7.247 2.630 0.590 0.358 0.500 0.333 CB 1.650 7 residues pruned to eliminate duplicates Z: 6 4.140 2.242 0.500 0.270 0.600 0.000 CB 1.192 6 residues pruned to eliminate duplicates Z: 10 3.009 1.972 0.729 0.295 0.444 0.333 CB 0.832 8 residues pruned to eliminate duplicates Z: 6 4.516 2.070 0.500 0.441 0.600 0.600 CB 1.151 6 residues pruned to eliminate duplicates Z: 9 4.083 1.892 0.729 0.324 0.625 0.375 CB 0.857 8 residues pruned to eliminate duplicates Z: 6 2.208 1.406 0.224 0.511 0.800 0.400 CB 0.709 Z: 8 6.528 1.736 0.252 0.732 0.714 0.286 CB 1.290 6 residues pruned to eliminate duplicates Z: 10 11.727 1.814 0.500 0.687 0.889 0.667 CB 1.361 10 residues pruned to eliminate duplicates Z: 8 13.834 1.975 0.705 0.771 0.857 0.571 CB 1.424 8 residues pruned to eliminate duplicates Z: 7 15.352 2.147 0.716 0.507 1.000 0.667 CB 1.688 9 residues pruned to eliminate duplicates Z: 9 11.309 1.937 0.466 0.516 1.000 0.625 CA 1.386 9 residues pruned to eliminate duplicates Z: 9 8.404 2.100 0.360 0.300 0.750 0.375 N 1.733 9 residues pruned to eliminate duplicates 45 residues left after pruning, divided into chains as follows: A: 9 B: 9 C: 6 D: 7 E: 6 F: 8 CC for partial structure against native data = 5.91 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.685, Connect. = 0.667 for dens.mod. cycle 1 = 0.300, Contrast = 0.847, Connect. = 0.701 for dens.mod. cycle 2 = 0.300, Contrast = 0.854, Connect. = 0.723 for dens.mod. cycle 3 = 0.300, Contrast = 0.833, Connect. = 0.731 for dens.mod. cycle 4 = 0.300, Contrast = 0.814, Connect. = 0.734 for dens.mod. cycle 5 = 0.300, Contrast = 0.798, Connect. = 0.737 for dens.mod. cycle 6 = 0.300, Contrast = 0.786, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.774, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.765, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.757, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 864 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 167 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.405 2.121 0.620 0.578 0.667 0.500 CB 1.224 B: 7 5.810 2.076 0.396 0.355 0.667 0.667 CB 1.435 8 1.995 1.709 0.513 0.535 0.571 0.429 CB 0.494 ? C: 7 6.714 1.826 0.092 0.754 0.833 0.667 CB 1.315 D: 7 7.237 1.890 0.981 0.698 0.667 0.667 CB 0.988 E: 7 12.479 1.736 0.966 0.747 1.000 0.833 N 1.197 F: 8 2.871 1.674 0.458 0.121 0.571 0.143 N 1.253 G: 7 5.822 2.073 -0.054 0.441 1.000 0.500 CB 1.288 H: 9 7.574 1.984 0.296 0.483 0.875 0.375 CB 1.210 8 residues pruned to eliminate duplicates I: 6 6.137 1.846 0.403 0.485 0.800 0.600 CB 1.345 J: 9 6.143 1.894 0.436 0.357 0.750 0.500 CB 1.243 8 residues pruned to eliminate duplicates K: 6 6.576 2.162 -0.129 0.678 1.000 0.800 CB 1.326 L: 6 6.748 2.400 0.118 0.370 1.000 0.400 CB 1.293 M: 6 2.733 2.064 0.027 0.244 0.600 0.200 CB 1.291 N: 7 2.946 1.795 0.706 0.246 0.333 0.333 O 1.579 O: 14 8.329 1.835 0.516 0.275 0.846 0.385 CB 1.267 9 residues pruned to eliminate duplicates P: 9 6.005 1.969 -0.074 0.510 1.000 0.625 CB 1.153 Q: 8 3.906 1.518 0.478 0.358 0.857 0.143 CB 0.895 14 residues pruned to eliminate duplicates R: 9 5.741 1.897 0.117 0.782 0.750 0.500 CB 0.996 S: 8 11.867 1.964 0.688 0.863 1.000 0.857 CB 0.993 T: 7 15.135 2.244 0.956 0.483 0.833 0.500 CB 1.718 U: 6 2.082 1.279 0.378 0.298 0.600 0.400 CB 1.104 V: 6 3.622 1.368 0.353 0.532 0.800 0.400 N 1.060 W: 8 2.301 1.506 0.269 0.253 0.714 0.714 CB 0.846 6 1.104 1.282 0.136 0.298 1.000 0.600 N 0.425 ? X: 7 3.294 1.544 0.756 0.338 0.833 0.333 CB 0.710 Using tripeptides from previous cycle as seeds Y: 7 12.904 2.048 0.906 0.482 1.000 0.500 N 1.373 Z: 8 10.220 2.047 1.098 0.525 0.714 0.000 CB 1.228 6 residues pruned to eliminate duplicates Z: 8 8.305 2.160 1.546 0.434 0.714 0.143 CB 0.856 8 residues pruned to eliminate duplicates Z: 9 8.103 2.266 0.813 0.252 0.625 0.250 CB 1.484 Z: 6 6.510 2.157 0.517 0.492 0.600 0.400 N 1.495 Z: 7 4.337 2.125 1.009 0.521 0.667 0.500 CB 0.609 Z: 6 2.644 1.578 0.118 0.284 0.800 0.600 O 1.068 Z: 6 2.663 1.493 0.398 0.578 0.800 0.400 CB 0.662 Z: 6 11.741 2.056 0.553 0.700 1.000 0.600 CB 1.370 Z: 8 8.608 1.759 0.752 0.647 0.714 0.571 CB 1.288 6 residues pruned to eliminate duplicates Z: 8 12.156 1.693 0.689 0.670 1.000 0.571 CB 1.374 8 residues pruned to eliminate duplicates Z: 10 10.093 1.783 0.505 0.574 0.889 0.444 CB 1.314 8 residues pruned to eliminate duplicates 48 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 6 D: 8 E: 9 F: 10 CC for partial structure against native data = 8.21 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.745, Connect. = 0.668 for dens.mod. cycle 1 = 0.300, Contrast = 0.881, Connect. = 0.707 for dens.mod. cycle 2 = 0.300, Contrast = 0.888, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.856, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.835, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.820, Connect. = 0.737 for dens.mod. cycle 6 = 0.300, Contrast = 0.808, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.797, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.787, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.779, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 875 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 167 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 12.763 2.428 0.959 0.414 0.800 0.400 CB 1.642 B: 9 7.739 1.909 0.683 0.454 0.875 0.500 O 1.020 C: 7 15.033 2.370 0.964 0.445 0.833 0.500 N 1.674 6 residues pruned to eliminate duplicates D: 10 18.872 1.937 0.936 0.702 0.889 0.556 N 1.570 E: 6 7.245 1.804 0.737 0.681 1.000 0.800 CB 0.875 F: 7 6.162 1.610 0.469 0.674 1.000 0.667 CB 0.906 7 residues pruned to eliminate duplicates G: 8 10.843 1.808 0.676 0.831 0.857 0.429 CB 1.186 H: 6 7.582 1.828 0.802 0.451 0.800 0.400 O 1.353 6 residues pruned to eliminate duplicates I: 8 11.821 1.513 0.988 0.814 0.857 0.714 CB 1.319 8 residues pruned to eliminate duplicates J: 7 5.586 1.812 0.498 0.868 1.000 1.000 CB 0.614 K: 6 3.548 1.658 0.138 0.453 0.800 0.800 N 1.103 L: 9 6.291 1.580 0.201 0.771 0.875 0.750 CB 1.054 6 residues pruned to eliminate duplicates M: 8 3.793 2.060 0.180 0.347 0.571 0.286 CB 1.219 6 residues pruned to eliminate duplicates N: 8 9.591 1.912 0.209 0.694 1.000 0.714 CB 1.313 O: 10 2.116 1.962 -0.199 0.338 0.889 0.444 CB 0.602 P: 13 10.147 2.031 0.234 0.490 0.833 0.417 CB 1.416 Q: 6 10.818 2.176 0.126 0.753 1.000 0.800 CB 1.574 R: 9 6.484 1.821 0.335 0.470 0.750 0.625 CB 1.296 S: 7 8.715 1.954 0.663 0.467 0.833 0.667 N 1.360 T: 6 5.779 1.880 0.555 0.597 0.800 0.400 O 1.008 U: 6 12.815 2.194 0.360 0.821 0.800 0.600 CB 1.818 5 residues pruned to eliminate duplicates V: 6 5.867 1.515 0.840 0.675 0.800 0.600 O 1.001 W: 6 2.151 2.024 -0.377 0.356 0.800 0.600 CB 1.114 6 residues pruned to eliminate duplicates X: 11 3.699 1.912 -0.059 0.449 0.800 0.500 CB 0.857 10 residues pruned to eliminate duplicates Y: 8 3.079 1.642 0.042 0.330 0.714 0.429 CB 1.148 Z: 6 3.114 2.069 1.281 0.292 0.800 0.600 CB 0.465 Z: 6 2.131 1.681 0.968 0.274 0.400 0.400 CB 0.930 Z: 6 5.177 1.770 0.502 0.455 0.800 0.600 O 1.140 Z: 11 4.871 1.949 -0.009 0.374 0.700 0.500 CB 1.304 27 residues pruned to eliminate duplicates Z: 7 6.157 2.141 0.694 0.246 0.667 0.667 O 1.393 6 residues pruned to eliminate duplicates Z: 9 6.569 1.552 0.705 0.526 0.750 0.625 CB 1.140 Z: 6 7.251 2.457 0.831 0.294 0.600 0.600 CB 1.513 Z: 10 3.852 1.514 0.055 0.425 0.778 0.444 CB 1.117 8 residues pruned to eliminate duplicates Z: 8 6.743 1.746 0.413 0.629 0.714 0.714 CB 1.281 Z: 6 2.688 2.280 1.000 0.174 0.800 0.600 CB 0.489 Using tripeptides from previous cycle as seeds Z: 14 8.991 2.073 0.402 0.274 0.923 0.154 CB 1.201 13 residues pruned to eliminate duplicates Z: 7 2.791 1.887 -0.263 0.321 1.000 0.667 CB 0.997 7 residues pruned to eliminate duplicates Z: 9 3.232 2.217 -0.060 0.257 0.750 0.250 CB 0.966 9 residues pruned to eliminate duplicates Z: 9 10.309 2.186 0.197 0.432 1.000 0.625 CB 1.494 9 residues pruned to eliminate duplicates Z: 9 8.198 2.112 0.101 0.406 1.000 0.500 CB 1.376 9 residues pruned to eliminate duplicates Z: 6 2.602 1.522 -0.022 0.201 1.000 0.200 CB 1.115 Z: 6 2.845 1.225 0.517 0.571 0.800 0.600 O 0.799 6 residues pruned to eliminate duplicates Z: 8 12.590 2.484 0.360 0.542 0.857 0.429 CB 1.577 15 residues pruned to eliminate duplicates Z: 6 7.438 2.311 1.142 0.592 0.600 0.200 N 1.025 Z: 10 19.140 2.225 1.088 0.563 0.889 0.222 CB 1.455 16 residues pruned to eliminate duplicates Z: 12 7.061 2.027 0.684 0.439 0.455 0.182 CB 1.461 20 residues pruned to eliminate duplicates Z: 9 5.093 2.100 0.512 0.373 0.375 0.250 N 1.732 Z: 7 10.531 2.172 0.973 0.441 0.833 0.167 CB 1.280 6 residues pruned to eliminate duplicates Z: 9 15.778 1.794 1.220 0.750 0.875 0.375 CB 1.280 9 residues pruned to eliminate duplicates Z: 6 5.222 1.967 0.988 0.432 0.400 0.200 N 1.603 6 residues pruned to eliminate duplicates Z: 9 4.710 1.938 0.314 0.186 0.625 0.375 CB 1.526 9 residues pruned to eliminate duplicates Z: 9 11.959 1.896 0.650 0.651 0.875 0.250 N 1.341 7 residues pruned to eliminate duplicates Z: 8 10.159 1.946 0.418 0.697 1.000 0.429 CB 1.163 20 residues pruned to eliminate duplicates 43 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 10 D: 6 E: 10 CC for partial structure against native data = 7.66 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.736, Connect. = 0.665 for dens.mod. cycle 1 = 0.300, Contrast = 0.900, Connect. = 0.702 for dens.mod. cycle 2 = 0.300, Contrast = 0.900, Connect. = 0.724 for dens.mod. cycle 3 = 0.300, Contrast = 0.869, Connect. = 0.729 for dens.mod. cycle 4 = 0.300, Contrast = 0.842, Connect. = 0.732 for dens.mod. cycle 5 = 0.300, Contrast = 0.823, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.808, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.796, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.786, Connect. = 0.741 for dens.mod. cycle 9 = 0.300, Contrast = 0.778, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 868 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 177 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.494 2.444 0.477 0.294 0.600 0.400 CB 1.948 B: 7 11.328 2.335 0.142 0.782 0.833 0.667 CB 1.623 C: 10 7.882 2.069 0.660 0.556 0.667 0.111 CB 1.087 D: 7 3.062 1.566 0.637 0.491 0.500 0.333 N 0.984 E: 6 2.462 2.104 0.652 0.424 0.600 0.400 CB 0.571 F: 6 4.787 1.769 0.138 0.417 1.000 0.400 N 1.159 G: 9 8.111 1.769 0.404 0.460 0.750 0.500 N 1.603 H: 8 2.486 1.979 -0.087 0.303 0.571 0.286 CB 1.133 I: 7 8.845 2.323 0.640 0.329 0.667 0.333 CB 1.714 J: 11 5.962 1.931 0.107 0.435 0.800 0.400 CB 1.180 K: 6 4.631 1.782 0.002 0.612 0.800 0.800 CB 1.304 L: 7 2.988 1.568 0.279 0.353 0.667 0.500 CB 1.069 M: 7 12.407 2.311 0.623 0.520 0.833 0.500 CB 1.589 8 residues pruned to eliminate duplicates N: 7 3.865 2.188 0.102 0.552 0.667 0.500 CB 0.933 O: 7 3.600 1.853 0.097 0.322 0.667 0.333 CB 1.321 P: 9 8.304 1.680 0.607 0.605 0.750 0.625 N 1.312 Q: 9 3.803 1.707 0.490 0.326 0.500 0.375 N 1.280 R: 10 8.742 2.355 0.061 0.528 0.667 0.333 N 1.702 S: 8 16.844 2.563 0.593 0.798 0.857 0.714 CB 1.402 T: 6 7.435 2.229 0.902 0.312 0.600 0.600 CB 1.610 U: 13 4.878 1.467 0.328 0.412 0.750 0.583 CB 1.056 6 1.047 1.276 0.092 0.299 0.600 0.400 CB 0.701 ? V: 8 5.000 1.705 1.196 0.255 0.571 0.286 O 1.170 6 1.210 1.591 0.261 0.192 0.600 0.200 O 0.649 ? W: 7 2.207 1.827 1.082 0.394 0.500 0.500 N 0.529 X: 10 3.264 1.402 1.204 0.252 0.444 0.333 C 1.053 6 1.150 1.269 0.331 0.343 0.800 0.600 CB 0.451 ? Using tripeptides from previous cycle as seeds Y: 9 5.581 1.681 0.318 0.551 0.750 0.250 O 1.130 9 residues pruned to eliminate duplicates Z: 8 8.337 1.862 0.452 0.676 0.714 0.143 CB 1.387 Z: 6 9.987 1.912 0.241 0.894 1.000 0.600 CB 1.350 16 residues pruned to eliminate duplicates Z: 7 7.609 1.720 0.513 0.691 0.833 0.500 CB 1.202 7 residues pruned to eliminate duplicates Z: 7 5.508 1.820 0.798 0.391 0.667 0.500 CB 1.157 6 residues pruned to eliminate duplicates Z: 7 3.808 1.671 0.219 0.284 0.833 0.500 CB 1.169 7 residues pruned to eliminate duplicates Z: 7 3.929 1.961 0.092 0.231 0.833 0.500 O 1.230 Z: 6 4.103 1.873 0.424 0.228 0.800 0.600 O 1.180 5 residues pruned to eliminate duplicates Z: 7 3.901 1.281 0.368 0.538 1.000 0.500 N 0.875 13 residues pruned to eliminate duplicates Z: 9 4.362 1.654 0.063 0.412 0.750 0.250 CB 1.283 Z: 9 16.331 2.160 1.391 0.605 0.875 0.375 CB 1.156 9 residues pruned to eliminate duplicates Z: 7 15.598 2.467 0.660 0.661 0.833 0.167 CB 1.607 15 residues pruned to eliminate duplicates Z: 8 17.121 2.493 1.270 0.649 0.714 0.571 CB 1.393 8 residues pruned to eliminate duplicates Z: 6 6.590 2.207 -0.241 0.631 1.000 0.400 CB 1.556 Z: 9 10.651 2.091 0.648 0.743 1.000 0.750 CB 0.879 6 residues pruned to eliminate duplicates Z: 9 12.690 2.234 0.546 0.567 1.000 0.500 CB 1.218 9 residues pruned to eliminate duplicates Z: 9 14.846 2.137 0.605 0.780 1.000 0.750 CB 1.196 9 residues pruned to eliminate duplicates Z: 6 3.213 2.404 1.117 0.210 0.600 0.400 CB 0.663 6 residues pruned to eliminate duplicates 41 residues left after pruning, divided into chains as follows: A: 13 B: 8 C: 11 D: 9 CC for partial structure against native data = 7.35 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.703, Connect. = 0.659 for dens.mod. cycle 1 = 0.300, Contrast = 0.860, Connect. = 0.698 for dens.mod. cycle 2 = 0.300, Contrast = 0.876, Connect. = 0.723 for dens.mod. cycle 3 = 0.300, Contrast = 0.846, Connect. = 0.727 for dens.mod. cycle 4 = 0.300, Contrast = 0.823, Connect. = 0.730 for dens.mod. cycle 5 = 0.300, Contrast = 0.804, Connect. = 0.733 for dens.mod. cycle 6 = 0.300, Contrast = 0.789, Connect. = 0.735 for dens.mod. cycle 7 = 0.300, Contrast = 0.775, Connect. = 0.737 for dens.mod. cycle 8 = 0.300, Contrast = 0.766, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.756, Connect. = 0.740 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 873 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 173 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 18.921 2.374 0.840 0.456 1.000 0.667 N 1.849 B: 9 7.228 2.019 0.274 0.587 0.750 0.375 CB 1.218 C: 6 5.823 2.375 0.094 0.588 0.800 0.800 CB 1.151 D: 7 9.027 1.968 0.855 0.654 0.833 0.667 CB 1.050 E: 8 5.441 1.595 0.128 0.752 1.000 0.429 O 0.913 F: 10 15.968 2.038 0.786 0.662 0.889 0.667 CB 1.416 9 residues pruned to eliminate duplicates G: 9 5.194 1.966 0.387 0.286 0.500 0.375 CB 1.714 H: 7 3.933 2.025 -0.225 0.383 1.000 0.167 CB 1.158 I: 6 6.197 1.846 -0.086 0.821 1.000 0.800 CB 1.244 7 residues pruned to eliminate duplicates J: 7 12.217 2.154 0.811 0.509 0.833 0.500 CB 1.521 K: 8 6.856 2.333 0.266 0.529 0.857 0.286 CB 0.995 8 residues pruned to eliminate duplicates L: 7 5.646 1.998 0.377 0.612 0.833 0.833 CB 0.904 7 residues pruned to eliminate duplicates M: 7 5.535 1.957 0.139 0.574 0.833 0.667 CB 1.132 N: 7 10.164 2.121 0.428 0.638 0.833 0.333 CB 1.445 O: 8 10.411 1.928 0.479 0.729 1.000 0.714 CB 1.123 P: 6 4.396 2.087 0.505 0.297 0.600 0.200 C 1.308 Q: 8 4.480 2.174 -0.263 0.501 1.000 0.429 CB 1.056 7 residues pruned to eliminate duplicates R: 7 6.242 2.110 -0.004 0.552 0.833 0.500 O 1.383 6 1.663 1.254 0.503 0.441 0.600 0.400 N 0.699 ? S: 6 3.147 1.523 1.841 0.517 0.600 0.400 N 0.533 T: 6 2.515 1.713 0.148 0.291 0.600 0.600 CB 1.205 U: 6 2.602 2.334 -0.117 0.408 0.400 0.200 C 1.555 V: 6 2.106 1.973 0.261 0.407 0.800 0.600 CB 0.522 W: 10 3.771 1.991 0.518 0.276 0.556 0.333 CB 0.965 X: 8 3.134 1.852 0.638 0.071 0.571 0.429 O 1.196 Y: 6 5.856 1.637 1.097 0.453 0.600 0.200 C 1.334 Z: 9 3.697 1.763 0.271 0.203 0.625 0.125 O 1.327 Z: 7 4.168 1.644 0.783 0.427 0.667 0.667 CB 0.939 Z: 8 3.669 2.169 0.049 0.191 0.714 0.429 CB 1.235 8 residues pruned to eliminate duplicates Z: 15 10.506 1.910 0.576 0.334 0.857 0.357 CB 1.305 8 residues pruned to eliminate duplicates Z: 8 5.357 1.849 0.450 0.757 0.857 0.571 CB 0.701 8 residues pruned to eliminate duplicates Z: 6 2.280 1.898 0.564 0.152 0.400 0.400 N 1.318 Z: 6 2.384 1.332 0.138 0.476 0.800 0.600 O 0.901 Z: 7 3.449 1.665 0.137 0.218 0.833 0.333 N 1.244 Z: 6 2.942 1.262 0.242 0.388 1.000 0.600 CB 0.945 Using tripeptides from previous cycle as seeds Z: 8 7.667 1.918 0.041 0.730 0.857 0.286 CB 1.378 7 residues pruned to eliminate duplicates Z: 9 6.573 1.627 0.037 0.821 0.875 0.375 O 1.191 8 residues pruned to eliminate duplicates Z: 7 8.577 1.868 0.225 0.831 0.833 0.500 O 1.379 8 residues pruned to eliminate duplicates Z: 7 8.272 1.761 0.126 0.811 1.000 0.833 O 1.300 7 residues pruned to eliminate duplicates Z: 6 3.232 1.434 0.329 0.677 0.800 0.600 O 0.806 6 residues pruned to eliminate duplicates Z: 6 5.245 2.181 0.439 0.289 1.000 0.600 CB 0.948 Z: 6 7.015 1.814 0.444 0.359 1.000 0.600 CB 1.394 Z: 7 6.573 2.279 0.753 0.553 0.667 0.167 CB 0.957 Z: 6 7.397 2.313 0.033 0.553 0.800 0.200 CB 1.643 6 residues pruned to eliminate duplicates Z: 11 5.671 2.071 0.234 0.379 0.700 0.300 CB 1.141 16 residues pruned to eliminate duplicates Z: 8 15.626 2.437 1.321 0.581 0.714 0.571 CB 1.352 Z: 7 5.162 2.288 1.060 0.525 0.333 0.167 N 1.309 7 residues pruned to eliminate duplicates Z: 6 12.880 2.336 1.470 0.525 0.800 0.600 N 1.218 6 residues pruned to eliminate duplicates 36 residues left after pruning, divided into chains as follows: A: 6 B: 16 C: 6 D: 8 CC for partial structure against native data = 8.18 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.665, Connect. = 0.661 for dens.mod. cycle 1 = 0.300, Contrast = 0.825, Connect. = 0.698 for dens.mod. cycle 2 = 0.300, Contrast = 0.838, Connect. = 0.722 for dens.mod. cycle 3 = 0.300, Contrast = 0.818, Connect. = 0.726 for dens.mod. cycle 4 = 0.300, Contrast = 0.801, Connect. = 0.731 for dens.mod. cycle 5 = 0.300, Contrast = 0.789, Connect. = 0.734 for dens.mod. cycle 6 = 0.300, Contrast = 0.777, Connect. = 0.737 for dens.mod. cycle 7 = 0.300, Contrast = 0.766, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.758, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.752, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 881 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 170 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.635 2.117 -0.024 0.452 1.000 0.800 CB 1.281 B: 6 2.926 2.268 1.022 0.409 0.600 0.400 CB 0.523 C: 7 3.130 2.100 0.235 0.247 0.500 0.333 CB 1.319 D: 7 9.836 2.160 0.536 0.554 0.833 0.500 N 1.378 E: 6 2.611 2.028 -0.042 0.525 0.600 0.600 CB 0.978 F: 14 11.015 2.278 0.198 0.438 0.923 0.538 CB 1.293 G: 6 2.270 1.691 -0.150 0.298 0.800 0.400 CB 1.105 H: 7 3.932 2.132 0.531 0.606 0.667 0.667 CB 0.666 I: 6 11.499 1.453 1.491 0.814 1.000 0.800 N 1.081 J: 8 5.913 1.823 0.407 0.375 0.714 0.429 N 1.393 K: 6 6.015 2.174 0.128 0.487 0.800 0.800 CB 1.390 7 residues pruned to eliminate duplicates L: 6 5.897 2.352 0.260 0.617 0.800 0.800 CB 0.996 5 residues pruned to eliminate duplicates M: 6 5.955 1.586 0.320 0.697 1.000 0.600 CB 1.063 N: 8 5.271 2.027 0.062 0.552 0.857 0.714 CB 1.027 O: 15 9.508 1.884 0.649 0.301 0.857 0.357 CB 1.192 11 residues pruned to eliminate duplicates P: 6 4.522 1.589 1.398 0.482 0.600 0.600 N 0.901 Q: 9 5.333 2.130 -0.270 0.459 0.875 0.500 CB 1.446 R: 11 6.115 1.939 0.077 0.493 0.900 0.500 CB 1.036 S: 6 3.665 1.274 0.623 0.624 0.800 0.600 N 0.882 T: 9 2.225 1.599 0.548 0.239 0.500 0.125 N 0.860 U: 8 3.772 1.270 0.234 0.308 1.000 0.714 O 1.126 V: 6 2.585 2.061 0.879 0.129 0.400 0.400 CB 1.188 6 1.872 1.308 0.126 0.300 0.800 0.800 CB 0.889 ? 6 1.967 1.494 0.381 0.347 0.400 0.400 N 1.258 ? Using tripeptides from previous cycle as seeds W: 6 3.963 2.230 0.157 0.267 0.600 0.600 CB 1.493 6 residues pruned to eliminate duplicates X: 6 2.853 2.080 0.005 0.298 0.600 0.400 CB 1.275 6 residues pruned to eliminate duplicates Y: 9 2.086 1.850 0.000 0.228 0.375 0.250 CB 1.460 8 residues pruned to eliminate duplicates Z: 6 9.983 2.290 0.463 0.434 0.800 0.600 CB 1.782 6 residues pruned to eliminate duplicates Z: 12 9.994 2.222 0.420 0.326 0.818 0.273 CB 1.412 25 residues pruned to eliminate duplicates Z: 7 7.862 2.015 0.522 0.288 1.000 0.333 CB 1.328 7 residues pruned to eliminate duplicates Z: 15 14.149 2.291 0.318 0.346 0.929 0.500 CB 1.593 16 residues pruned to eliminate duplicates Z: 7 18.206 2.563 1.281 0.618 0.833 0.667 CB 1.364 Z: 9 12.483 2.084 1.385 0.532 0.750 0.250 CB 1.148 7 residues pruned to eliminate duplicates Z: 10 13.405 2.244 1.095 0.535 0.778 0.556 CB 1.180 10 residues pruned to eliminate duplicates Z: 6 8.655 2.380 1.508 0.486 0.600 0.400 N 1.096 6 residues pruned to eliminate duplicates Z: 6 16.125 2.493 1.791 0.710 0.600 0.600 CB 1.427 42 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 7 D: 15 E: 6 CC for partial structure against native data = 6.31 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.751, Connect. = 0.650 for dens.mod. cycle 1 = 0.300, Contrast = 0.897, Connect. = 0.696 for dens.mod. cycle 2 = 0.300, Contrast = 0.890, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.858, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.834, Connect. = 0.727 for dens.mod. cycle 5 = 0.300, Contrast = 0.818, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.805, Connect. = 0.732 for dens.mod. cycle 7 = 0.300, Contrast = 0.794, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.785, Connect. = 0.736 for dens.mod. cycle 9 = 0.300, Contrast = 0.777, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 885 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 172 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.093 1.721 0.240 0.370 0.600 0.400 O 1.242 B: 7 6.875 1.971 -0.046 0.598 1.000 0.667 N 1.360 C: 7 8.699 1.952 0.698 0.429 0.833 0.500 CB 1.385 D: 7 10.735 2.109 1.202 0.527 1.000 0.333 CB 0.919 E: 6 4.032 1.942 0.362 0.440 0.600 0.400 CB 1.208 F: 9 3.174 1.673 0.760 0.132 0.500 0.375 CB 1.206 G: 7 7.368 1.991 1.054 0.229 0.667 0.333 N 1.514 H: 10 5.430 1.673 0.340 0.378 0.778 0.556 CB 1.183 6 1.846 1.399 0.421 0.501 0.800 0.600 CB 0.519 ? I: 6 12.610 1.857 1.687 0.628 0.800 0.400 CB 1.253 J: 6 4.333 1.432 0.309 0.831 1.000 0.800 O 0.776 K: 7 4.385 2.122 0.541 0.240 0.833 0.500 CB 0.887 L: 10 4.053 1.598 0.507 0.345 0.667 0.556 CB 0.996 M: 7 2.479 1.393 0.343 0.248 0.833 0.500 CB 0.868 N: 6 3.487 2.347 0.543 0.100 0.600 0.400 N 1.196 O: 7 4.526 1.244 0.712 0.530 0.833 0.667 CB 1.011 6 1.951 1.282 0.420 0.357 0.800 0.400 N 0.698 ? P: 8 3.360 1.587 0.361 0.382 0.714 0.286 N 0.933 8 residues pruned to eliminate duplicates Q: 7 2.557 1.249 0.728 0.219 0.667 0.167 CB 1.009 R: 6 3.498 1.428 0.155 0.494 0.800 0.800 CB 1.193 Using tripeptides from previous cycle as seeds S: 12 4.131 1.514 0.047 0.461 0.909 0.545 CB 0.900 T: 6 3.162 1.477 0.255 0.466 1.000 0.600 CB 0.790 U: 7 3.526 1.506 0.270 0.401 0.667 0.333 N 1.254 8 residues pruned to eliminate duplicates V: 6 3.997 1.882 -0.004 0.347 0.800 0.400 CB 1.407 W: 7 5.676 2.199 0.952 0.563 0.667 0.500 CB 0.762 X: 6 5.844 2.360 0.949 0.709 0.400 0.400 N 1.174 6 residues pruned to eliminate duplicates Y: 7 14.067 2.328 1.684 0.682 0.667 0.667 CB 1.166 7 residues pruned to eliminate duplicates Z: 8 19.100 2.226 1.052 0.760 0.857 0.714 CB 1.463 8 residues pruned to eliminate duplicates 50 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 7 D: 6 E: 7 F: 6 G: 7 CC for partial structure against native data = 8.05 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.574, Connect. = 0.655 for dens.mod. cycle 1 = 0.300, Contrast = 0.687, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.725, Connect. = 0.711 for dens.mod. cycle 3 = 0.300, Contrast = 0.726, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.726, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.724, Connect. = 0.731 for dens.mod. cycle 6 = 0.300, Contrast = 0.725, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.723, Connect. = 0.737 for dens.mod. cycle 8 = 0.300, Contrast = 0.723, Connect. = 0.738 for dens.mod. cycle 9 = 0.300, Contrast = 0.722, Connect. = 0.740 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 907 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 185 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.462 2.098 0.285 0.310 0.600 0.400 CB 1.182 B: 7 13.551 2.481 1.059 0.658 0.667 0.667 CB 1.403 C: 6 7.884 2.114 0.248 0.516 0.800 0.600 CB 1.645 D: 9 6.334 1.918 0.225 0.602 0.875 0.750 CB 0.988 E: 9 4.288 1.861 0.204 0.228 0.750 0.375 CB 1.239 F: 12 5.025 1.922 0.123 0.281 0.636 0.455 CB 1.412 G: 6 12.783 1.763 1.276 0.664 1.000 1.000 CB 1.223 H: 10 4.601 1.785 0.474 0.461 0.889 0.556 CB 0.682 10 residues pruned to eliminate duplicates I: 6 4.245 1.674 1.706 0.398 0.800 0.600 CB 0.583 J: 7 6.202 1.896 0.257 0.636 0.833 0.833 CB 1.122 K: 7 4.297 1.926 0.138 0.410 0.667 0.667 CB 1.319 L: 10 5.138 1.646 0.424 0.557 0.889 0.556 CB 0.778 9 residues pruned to eliminate duplicates M: 7 7.544 1.703 0.304 0.608 0.833 0.500 N 1.501 N: 17 7.213 1.858 0.509 0.335 0.750 0.375 CB 1.027 O: 8 3.559 1.677 0.502 0.357 0.714 0.429 CB 0.872 P: 16 4.885 1.713 0.280 0.359 0.867 0.600 CB 0.773 10 residues pruned to eliminate duplicates Q: 8 4.469 1.850 0.473 0.438 0.857 0.571 CB 0.771 R: 8 7.940 1.929 0.429 0.438 1.000 0.429 CB 1.161 15 residues pruned to eliminate duplicates S: 7 5.152 1.794 0.655 0.243 0.667 0.500 N 1.430 T: 7 2.810 1.527 0.408 0.299 0.667 0.500 CB 1.002 U: 9 5.501 1.897 0.119 0.357 0.875 0.500 CB 1.223 8 residues pruned to eliminate duplicates V: 7 8.491 2.043 0.315 0.712 1.000 0.667 CB 1.065 7 residues pruned to eliminate duplicates W: 6 5.610 1.762 0.721 0.605 0.800 0.600 CB 0.937 X: 6 2.052 1.857 0.345 0.333 0.400 0.200 CB 1.103 Y: 7 5.755 1.763 0.233 0.430 0.833 0.667 CB 1.395 7 residues pruned to eliminate duplicates Z: 6 5.577 2.108 0.825 0.299 0.600 0.400 CB 1.353 Z: 7 5.835 1.739 0.473 0.515 0.833 0.500 CB 1.100 Z: 7 3.860 1.947 0.670 0.280 0.500 0.500 CB 1.242 Z: 7 4.246 1.540 0.793 0.486 0.667 0.333 N 0.955 Z: 6 3.891 1.426 0.409 0.634 1.000 0.600 CB 0.764 Z: 6 3.134 1.392 0.318 0.427 0.800 0.600 CB 1.030 Z: 7 2.872 1.207 0.476 0.449 0.667 0.333 O 1.040 Z: 9 5.098 1.388 0.623 0.468 1.000 0.875 CB 0.826 Z: 6 5.085 1.938 0.367 0.432 0.800 0.400 CB 1.151 6 residues pruned to eliminate duplicates Z: 6 4.525 1.226 0.302 0.618 1.000 0.600 CA 1.134 Using tripeptides from previous cycle as seeds Z: 8 6.714 1.791 0.945 0.453 0.571 0.286 N 1.338 Z: 6 3.495 1.754 -0.143 0.469 1.000 0.800 O 1.072 Z: 6 11.308 2.072 1.058 0.443 0.800 0.600 CB 1.571 Z: 7 6.953 2.003 0.495 0.610 0.667 0.667 CB 1.281 6 residues pruned to eliminate duplicates Z: 7 8.718 2.148 0.491 0.537 0.833 0.667 CB 1.286 7 residues pruned to eliminate duplicates Z: 8 5.565 1.873 0.421 0.519 0.714 0.429 CB 1.086 8 residues pruned to eliminate duplicates Z: 7 5.011 2.052 0.379 0.234 0.667 0.333 CB 1.476 Z: 6 5.070 2.171 0.321 0.259 0.800 0.200 CB 1.302 6 residues pruned to eliminate duplicates Z: 6 9.606 2.110 0.225 0.614 1.000 0.600 N 1.492 7 residues pruned to eliminate duplicates Z: 8 15.439 2.468 1.349 0.725 0.714 0.714 CB 1.151 7 residues pruned to eliminate duplicates Z: 9 15.799 2.425 1.138 0.711 0.875 0.750 CB 1.016 8 residues pruned to eliminate duplicates Z: 8 15.603 2.462 1.178 0.707 0.714 0.571 CB 1.276 8 residues pruned to eliminate duplicates Z: 9 12.898 2.314 0.840 0.642 0.750 0.500 CB 1.251 9 residues pruned to eliminate duplicates Z: 9 15.996 2.486 0.873 0.762 0.750 0.750 CB 1.283 9 residues pruned to eliminate duplicates 78 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 9 D: 7 E: 7 F: 6 G: 8 H: 7 I: 6 J: 9 CC for partial structure against native data = 11.01 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.671, Connect. = 0.676 for dens.mod. cycle 1 = 0.300, Contrast = 0.804, Connect. = 0.696 for dens.mod. cycle 2 = 0.300, Contrast = 0.818, Connect. = 0.723 for dens.mod. cycle 3 = 0.300, Contrast = 0.796, Connect. = 0.727 for dens.mod. cycle 4 = 0.300, Contrast = 0.783, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.771, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.762, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.753, Connect. = 0.740 for dens.mod. cycle 8 = 0.300, Contrast = 0.747, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.740, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 855 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 173 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.521 1.750 0.663 0.486 0.833 0.333 CB 1.283 6 1.916 1.826 0.007 0.364 0.800 0.400 CB 0.673 ? B: 8 3.980 1.797 0.115 0.418 0.857 0.714 CB 0.954 C: 8 3.814 1.740 0.161 0.429 0.857 0.571 CB 0.896 D: 7 7.484 2.174 0.816 0.307 0.667 0.333 N 1.439 E: 6 4.306 1.721 0.865 0.430 0.800 0.600 N 0.806 F: 8 4.333 1.661 0.082 0.546 1.000 0.714 CB 0.872 G: 9 3.108 1.535 0.201 0.314 0.875 0.375 CB 0.837 6 1.183 1.353 -0.052 0.547 0.800 0.600 CB 0.492 ? H: 8 2.027 1.416 0.351 0.235 0.714 0.571 CB 0.763 I: 6 2.212 1.744 0.061 0.297 0.600 0.400 CB 1.117 J: 7 10.816 1.763 0.417 0.716 1.000 0.333 O 1.454 8 residues pruned to eliminate duplicates 6 1.439 1.464 0.226 0.293 0.400 0.400 N 1.131 ? K: 6 3.328 1.692 0.160 0.413 0.600 0.400 O 1.385 L: 7 2.808 1.708 0.138 0.533 0.833 0.333 CB 0.685 M: 6 4.755 2.106 0.266 0.399 0.600 0.400 CB 1.478 7 residues pruned to eliminate duplicates N: 7 3.082 1.687 0.033 0.248 0.833 0.833 O 1.158 O: 9 4.784 1.681 0.342 0.397 0.875 0.375 CB 0.955 P: 6 2.759 1.534 0.369 0.606 1.000 0.400 CB 0.531 Q: 9 4.363 1.534 0.494 0.313 0.625 0.250 CB 1.325 R: 7 4.816 1.622 0.734 0.398 0.667 0.333 CB 1.168 S: 6 2.508 1.609 0.296 0.500 0.800 0.400 CB 0.672 T: 8 6.721 1.571 0.837 0.397 0.714 0.571 N 1.373 U: 6 2.196 1.856 0.185 0.588 1.000 0.600 CB 0.411 V: 6 3.235 1.568 0.397 0.624 0.800 0.400 N 0.735 W: 8 2.445 1.733 -0.001 0.294 0.857 0.571 CB 0.784 Using tripeptides from previous cycle as seeds X: 10 2.631 1.804 -0.039 0.289 0.778 0.333 CB 0.823 Y: 8 3.220 1.665 0.456 0.348 0.571 0.286 CB 1.036 Z: 6 2.021 1.499 0.478 0.222 0.600 0.200 O 0.941 6 residues pruned to eliminate duplicates Z: 9 3.849 1.769 0.190 0.253 0.750 0.375 CB 1.145 8 residues pruned to eliminate duplicates Z: 8 8.485 1.600 0.891 0.493 0.857 0.571 CB 1.245 Z: 8 7.316 1.499 0.932 0.492 0.857 0.571 CB 1.123 7 residues pruned to eliminate duplicates Z: 7 7.340 1.820 0.495 0.446 0.833 0.500 CB 1.397 7 residues pruned to eliminate duplicates Z: 7 3.653 1.898 0.105 0.277 0.667 0.333 N 1.373 Z: 6 3.571 2.067 0.324 0.281 0.800 0.400 CB 0.934 6 residues pruned to eliminate duplicates Z: 6 6.847 2.193 0.346 0.477 0.800 0.600 CB 1.328 7 residues pruned to eliminate duplicates Z: 6 12.635 2.160 1.094 0.720 1.000 0.400 CB 1.024 Z: 7 16.019 2.219 1.155 0.730 0.833 0.833 CB 1.335 6 residues pruned to eliminate duplicates Z: 8 14.832 2.119 1.220 0.774 0.857 0.714 CB 1.091 13 residues pruned to eliminate duplicates Z: 9 11.681 2.047 1.139 0.755 0.750 0.625 CB 1.002 8 residues pruned to eliminate duplicates Z: 8 9.068 2.109 0.824 0.674 0.714 0.714 CB 1.063 8 residues pruned to eliminate duplicates 62 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 9 D: 9 E: 6 F: 9 G: 6 H: 8 CC for partial structure against native data = 7.77 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.637, Connect. = 0.656 for dens.mod. cycle 1 = 0.300, Contrast = 0.779, Connect. = 0.685 for dens.mod. cycle 2 = 0.300, Contrast = 0.794, Connect. = 0.714 for dens.mod. cycle 3 = 0.300, Contrast = 0.778, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.765, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.753, Connect. = 0.730 for dens.mod. cycle 6 = 0.300, Contrast = 0.744, Connect. = 0.733 for dens.mod. cycle 7 = 0.300, Contrast = 0.736, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.729, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.725, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 868 peaks > 0.5 sigma used to seed fragment search Space for about 562 unique residues taking solvent into account 189 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.148 1.947 -0.167 0.426 0.800 0.600 CB 1.173 B: 8 3.204 1.770 0.282 0.206 0.571 0.429 CB 1.323 6 residues pruned to eliminate duplicates C: 6 8.036 1.860 1.047 0.344 0.800 0.600 CB 1.399 D: 7 5.125 1.990 0.440 0.391 0.667 0.500 CB 1.230 E: 7 4.490 1.927 0.043 0.416 0.833 0.500 CB 1.196 F: 6 9.631 2.067 0.588 0.634 0.800 0.800 CA 1.447 G: 7 7.560 1.831 0.741 0.494 0.667 0.500 CA 1.461 7 residues pruned to eliminate duplicates H: 6 2.862 1.694 -0.032 0.354 0.800 0.400 CB 1.142 8 residues pruned to eliminate duplicates 6 1.358 1.604 -0.062 0.315 0.600 0.400 O 0.826 ? I: 9 2.439 1.655 0.244 0.187 0.625 0.250 CB 0.975 J: 8 5.022 1.745 0.535 0.849 0.857 0.714 CB 0.613 6 1.468 1.637 0.609 0.363 0.800 0.600 CB 0.361 ? K: 9 2.942 1.403 0.333 0.295 0.625 0.375 N 1.120 6 1.801 1.570 0.512 0.294 0.600 0.600 CB 0.712 ? 7 1.855 1.887 -0.184 0.216 0.667 0.333 CB 1.031 ? L: 7 6.215 1.440 0.732 0.697 0.833 0.500 CB 1.020 M: 6 5.459 1.866 0.809 0.359 0.600 0.400 O 1.404 N: 9 6.390 1.726 0.939 0.408 0.750 0.625 CB 0.991 O: 8 2.304 1.651 0.282 0.247 0.571 0.429 CB 0.964 P: 7 3.110 1.349 0.979 0.183 0.833 0.333 CB 0.836 Q: 6 5.678 1.631 0.348 0.580 1.000 0.800 O 1.069 R: 11 4.197 1.796 0.242 0.295 0.700 0.500 CB 1.068 S: 6 3.262 1.390 0.124 0.532 0.800 0.400 CB 1.131 6 1.681 2.049 -0.005 0.291 0.400 0.400 CB 1.165 ? Using tripeptides from previous cycle as seeds T: 6 5.862 1.506 0.710 0.438 1.000 0.400 N 1.085 U: 7 5.900 1.462 0.740 0.565 0.667 0.667 O 1.334 V: 6 4.525 1.858 0.249 0.450 0.800 0.600 N 1.148 6 residues pruned to eliminate duplicates W: 8 3.074 1.855 0.667 0.186 0.571 0.000 CB 0.959 X: 6 9.065 2.007 1.322 0.676 0.800 0.800 CB 0.925 8 residues pruned to eliminate duplicates Y: 6 7.925 2.024 1.310 0.654 0.600 0.600 CB 1.094 5 residues pruned to eliminate duplicates Z: 6 8.247 2.010 0.941 0.653 0.600 0.600 CB 1.367 6 residues pruned to eliminate duplicates Z: 7 2.671 1.682 1.179 0.650 0.333 0.333 CB 0.776 7 residues pruned to eliminate duplicates Z: 9 3.647 2.074 0.178 0.079 0.625 0.125 CB 1.460 7 residues pruned to eliminate duplicates Z: 8 2.860 1.099 0.881 0.487 0.857 0.571 CA 0.618 8 residues pruned to eliminate duplicates Z: 11 6.667 2.005 0.205 0.343 0.900 0.300 CB 1.151 10 residues pruned to eliminate duplicates 51 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 6 E: 7 F: 7 G: 12 CC for partial structure against native data = 7.37 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.645, Connect. = 0.664 for dens.mod. cycle 1 = 0.300, Contrast = 0.792, Connect. = 0.693 for dens.mod. cycle 2 = 0.300, Contrast = 0.806, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.790, Connect. = 0.723 for dens.mod. cycle 4 = 0.300, Contrast = 0.779, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.769, Connect. = 0.731 for dens.mod. cycle 6 = 0.300, Contrast = 0.762, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.755, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.751, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.747, Connect. = 0.738 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 6.10 - 4.79 - 4.17 - 3.78 - 3.50 - 3.29 - 3.12 - 2.98 - 2.86 - 2.76 0.583 0.611 0.603 0.566 0.561 0.491 0.445 0.407 0.327 0.303 0.717 0.730 0.722 0.671 0.658 0.575 0.507 0.459 0.362 0.339 N 1401 1406 1404 1390 1405 1384 1405 1392 1427 1368 Estimated mean FOM = 0.490 Pseudo-free CC = 52.01 % Best trace (cycle 1 with CC 15.95%) was saved as ./2hag-2.8-parrot-hancs/2hag-2.8-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 9.0 - FFTs and peak-searches 24.8 - Sphere of influence 1.0 - Rest of density modification 0.0 - Alpha-helix search 1435.5 - Tripeptide search 2971.1 - Chain tracing 0.0 - NCS analysis 19.4 - B-value refinement for trace 0.6 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:13:33 Total time: 4461.62 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 74.74 Used memory is bytes: 29129560