++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:23:04 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: ./1vjn-3.0-parrot-hancs/1vjn-3.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vjn-3.0-parrot-hancs/1vjn-3.0-parrot-hancs.ins Phases from ./1vjn-3.0-parrot-hancs/1vjn-3.0-parrot-hancs.phi Native data from ./1vjn-3.0-parrot-hancs/1vjn-3.0-parrot-hancs.hkl Listing output to ./1vjn-3.0-parrot-hancs/1vjn-3.0-parrot-hancs.lst Phases output to ./1vjn-3.0-parrot-hancs/1vjn-3.0-parrot-hancs.phs Poly-Ala trace output to ./1vjn-3.0-parrot-hancs/1vjn-3.0-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 1 Allowed origin shift code: 1 8201 Reflections read from file ./1vjn-3.0-parrot-hancs/1vjn-3.0-parrot-hancs.phi 8201 Reflections read from file ./1vjn-3.0-parrot-hancs/1vjn-3.0-parrot-hancs.hkl 8201 Unique data, highest resolution = 3.000 Angstroms Anisotropic scaling: intensities multiplied by 0.003383h^2 -0.000840k^2 -0.000893l^2 +0.002411kl +0.002452hl +0.000103hk 123 Reflections with d > 3.200 and 0 in range 3.200 > d > 3.000 added Density sharpening factor set to 0.00 Fourier grid = 64 x 64 x 64 0.000 <= z <= 1.000 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.724 = 0.300, Contrast = 0.363, Connect. = 0.635 for dens.mod. cycle 1 = 0.300, Contrast = 0.435, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.526, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.547, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.561, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.570, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.577, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.582, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.586, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.588, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 888 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 218 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.205 1.610 0.872 0.564 0.833 0.667 CB 1.407 B: 13 6.657 1.526 0.543 0.418 0.917 0.417 CB 0.970 C: 8 6.782 1.641 0.709 0.653 0.857 0.714 CB 0.925 D: 8 7.850 1.700 0.449 0.406 1.000 0.714 CB 1.330 E: 11 5.306 1.602 0.677 0.416 0.700 0.600 CB 0.974 8 residues pruned to eliminate duplicates F: 11 4.250 1.351 0.698 0.313 0.700 0.600 CB 1.029 G: 14 5.778 1.540 0.266 0.363 0.769 0.385 O 1.237 H: 9 4.168 1.516 0.205 0.480 0.750 0.500 CB 1.097 I: 7 4.414 1.517 0.398 0.422 0.833 0.500 O 1.106 J: 7 4.652 1.563 0.379 0.475 0.833 0.500 CB 1.084 K: 13 8.262 1.659 0.375 0.369 0.833 0.417 CB 1.443 14 residues pruned to eliminate duplicates L: 8 5.947 1.526 0.574 0.655 0.857 0.714 CB 0.946 M: 13 9.954 1.583 0.580 0.806 0.917 0.583 CB 0.959 N: 7 8.892 1.566 0.598 0.790 1.000 0.833 O 1.125 O: 8 3.907 1.381 0.534 0.518 0.714 0.286 N 0.959 P: 7 4.315 1.627 0.290 0.254 0.833 0.500 N 1.335 Q: 6 4.371 1.680 0.444 0.591 0.600 0.600 N 1.231 R: 13 6.748 1.532 0.514 0.331 0.750 0.500 O 1.348 8 residues pruned to eliminate duplicates S: 6 5.007 1.548 0.401 0.597 0.800 0.800 CB 1.177 T: 9 4.463 1.658 0.302 0.345 0.875 0.250 CB 0.989 U: 8 9.778 1.602 0.482 0.853 1.000 0.571 CB 1.150 7 residues pruned to eliminate duplicates V: 6 8.138 1.529 0.593 0.871 1.000 1.000 CB 1.090 6 residues pruned to eliminate duplicates W: 7 2.312 1.300 0.459 0.250 0.667 0.333 CB 0.995 X: 6 4.281 1.588 0.044 0.785 1.000 0.800 O 0.899 Y: 10 5.660 1.597 0.184 0.332 1.000 0.667 N 1.199 9 residues pruned to eliminate duplicates Z: 14 8.838 1.595 0.485 0.428 0.846 0.462 CB 1.318 13 residues pruned to eliminate duplicates Z: 11 10.918 1.644 0.794 0.663 0.800 0.800 CB 1.258 10 residues pruned to eliminate duplicates Z: 7 5.021 1.448 0.610 0.414 0.833 0.667 O 1.155 Z: 10 6.570 1.471 0.564 0.470 0.778 0.556 CB 1.261 Z: 7 5.092 1.566 0.306 0.734 0.833 0.833 O 0.989 7 residues pruned to eliminate duplicates Z: 11 6.556 1.475 0.520 0.439 0.900 0.500 CB 1.094 Z: 8 7.103 1.492 0.316 0.855 1.000 0.857 O 1.009 8 residues pruned to eliminate duplicates Z: 6 8.214 1.521 0.616 0.845 1.000 0.800 O 1.112 6 residues pruned to eliminate duplicates 6 1.970 1.379 0.363 0.395 0.600 0.600 CB 0.873 ? Z: 6 4.134 1.488 0.492 0.529 0.800 0.600 N 1.012 Z: 12 7.725 1.598 0.349 0.367 0.909 0.545 CB 1.372 12 residues pruned to eliminate duplicates Z: 6 5.537 1.478 1.256 0.482 0.600 0.600 CB 1.260 Z: 7 7.300 1.480 0.792 0.582 0.833 0.500 CB 1.247 11 residues pruned to eliminate duplicates Z: 6 4.469 1.492 0.394 0.652 0.800 0.200 CB 1.042 Z: 11 4.654 1.508 0.584 0.302 0.700 0.400 CB 1.097 7 residues pruned to eliminate duplicates Z: 12 4.869 1.422 0.422 0.360 0.727 0.273 CB 1.160 6 residues pruned to eliminate duplicates Z: 8 2.873 1.443 0.379 0.432 0.571 0.571 N 1.024 Z: 7 3.707 1.171 0.775 0.372 1.000 0.667 N 0.835 Z: 7 5.752 1.512 0.296 0.644 0.833 0.500 CB 1.257 7 residues pruned to eliminate duplicates Z: 6 2.084 1.340 0.528 0.298 0.800 0.600 N 0.713 Z: 9 6.953 1.519 1.009 0.306 0.875 0.500 O 1.142 Z: 11 7.061 1.615 0.535 0.268 0.900 0.500 CB 1.303 Z: 6 5.195 1.447 0.638 0.571 0.800 0.800 N 1.144 Z: 10 3.519 1.457 0.547 0.166 0.778 0.667 CB 1.005 Z: 7 5.874 1.381 0.651 0.374 1.000 0.667 O 1.204 Z: 7 2.106 1.332 0.120 0.249 0.833 0.667 N 0.923 Z: 6 2.287 1.445 0.473 0.283 0.600 0.400 CB 1.023 Z: 10 3.703 1.376 0.604 0.239 0.667 0.333 N 1.135 6 residues pruned to eliminate duplicates Z: 6 2.731 1.359 0.282 0.511 1.000 0.600 CB 0.694 Z: 10 8.963 1.571 0.796 0.798 0.778 0.333 CB 1.049 10 residues pruned to eliminate duplicates Z: 6 6.233 1.634 0.274 0.830 1.000 1.000 O 1.007 6 residues pruned to eliminate duplicates Z: 6 4.344 1.455 0.681 0.489 1.000 0.800 N 0.802 6 1.967 1.374 -0.133 0.330 0.800 0.200 CB 1.112 ? Z: 7 2.407 1.151 0.657 0.375 0.833 0.333 N 0.706 Z: 6 2.180 1.298 0.553 0.539 0.600 0.400 N 0.776 6 1.951 1.534 0.283 0.523 0.800 0.600 CB 0.541 ? Z: 9 5.607 1.616 0.614 0.307 0.875 0.750 N 1.076 8 residues pruned to eliminate duplicates Z: 7 11.573 1.575 0.704 0.889 1.000 1.000 N 1.268 Z: 6 4.279 1.436 0.470 0.552 0.800 0.600 O 1.077 8 residues pruned to eliminate duplicates Z: 8 5.609 1.492 0.671 0.536 0.714 0.714 N 1.149 9 1.403 1.294 0.728 0.202 0.500 0.375 N 0.632 ? Z: 7 4.706 1.534 0.385 0.393 0.833 0.667 CB 1.216 7 residues pruned to eliminate duplicates Z: 17 4.721 1.461 0.486 0.233 0.688 0.625 N 1.078 Z: 8 10.265 1.593 0.786 0.839 0.857 0.714 CB 1.188 8 residues pruned to eliminate duplicates Z: 7 4.534 1.307 0.776 0.411 0.833 0.333 O 1.050 Z: 8 3.197 1.368 0.509 0.329 0.714 0.286 N 0.989 162 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 8 D: 14 E: 14 F: 6 G: 9 H: 7 I: 9 J: 13 K: 7 L: 10 M: 7 N: 8 O: 6 P: 7 Q: 19 CC for partial structure against native data = 21.66 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.385, Connect. = 0.625 for dens.mod. cycle 1 = 0.300, Contrast = 0.463, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 0.555, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.575, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.588, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.595, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.603, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.605, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.606, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 964 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 210 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.251 1.734 0.260 0.747 1.000 0.714 CB 0.867 B: 7 8.129 1.599 1.026 0.565 0.833 0.833 CA 1.155 C: 14 6.863 1.710 0.131 0.360 0.923 0.615 CB 1.240 D: 7 5.384 1.764 0.458 0.462 0.833 0.667 CB 1.066 E: 11 7.497 1.678 0.189 0.436 0.900 0.500 CB 1.410 11 residues pruned to eliminate duplicates F: 9 5.352 1.662 0.182 0.453 0.750 0.500 CB 1.348 G: 9 4.588 1.600 0.349 0.393 0.750 0.500 CB 1.121 H: 6 8.755 1.744 0.444 0.821 1.000 1.000 CB 1.177 I: 20 6.090 1.673 0.465 0.324 0.684 0.421 CB 1.011 5 residues pruned to eliminate duplicates J: 7 8.421 1.669 0.499 0.767 0.833 0.833 O 1.301 6 residues pruned to eliminate duplicates K: 10 5.468 1.576 0.323 0.565 0.778 0.444 CB 1.055 L: 8 6.996 1.871 0.321 0.258 1.000 0.714 CB 1.412 M: 10 8.295 1.631 0.193 0.855 1.000 0.889 CB 1.048 N: 6 2.729 1.341 0.454 0.466 0.800 0.600 CB 0.810 O: 9 4.432 1.578 0.080 0.344 0.875 0.500 N 1.246 P: 8 6.752 1.611 0.198 0.853 1.000 0.857 O 0.978 8 residues pruned to eliminate duplicates Q: 19 8.987 1.604 0.279 0.454 0.889 0.444 CB 1.218 19 residues pruned to eliminate duplicates R: 9 3.496 1.612 0.143 0.484 1.000 0.750 CB 0.682 7 residues pruned to eliminate duplicates S: 12 8.754 1.704 0.443 0.414 0.818 0.455 N 1.436 12 residues pruned to eliminate duplicates 7 1.901 1.165 0.822 0.250 0.500 0.333 O 0.975 ? T: 9 9.050 1.639 0.335 0.855 1.000 1.000 CB 1.079 9 residues pruned to eliminate duplicates U: 6 4.883 1.701 0.663 0.557 0.600 0.400 N 1.218 6 residues pruned to eliminate duplicates V: 8 9.077 1.634 0.805 0.770 0.857 0.857 CB 1.069 W: 9 8.612 1.602 0.701 0.828 1.000 0.625 CB 0.841 X: 7 3.141 1.545 0.169 0.433 0.833 0.500 CB 0.914 Y: 9 5.992 1.666 0.064 0.796 1.000 0.875 CB 0.922 9 residues pruned to eliminate duplicates Z: 18 6.791 1.540 0.570 0.452 0.706 0.353 CB 1.013 Z: 7 6.203 1.752 0.051 0.808 1.000 0.833 CB 1.052 7 residues pruned to eliminate duplicates Z: 7 4.506 1.699 0.378 0.371 0.833 0.667 CB 1.082 Z: 6 4.493 1.625 0.170 0.395 1.000 0.200 CB 1.181 6 residues pruned to eliminate duplicates Z: 8 5.609 1.694 0.027 0.823 1.000 0.571 CB 0.921 6 residues pruned to eliminate duplicates Z: 9 5.626 1.666 0.313 0.651 0.875 0.500 CB 0.903 Z: 9 7.830 1.662 0.502 0.784 0.750 0.375 N 1.151 7 residues pruned to eliminate duplicates Z: 9 4.155 1.546 0.261 0.467 0.750 0.375 O 1.039 9 1.509 1.521 0.070 0.228 0.500 0.375 CB 0.901 ? Z: 7 2.137 1.585 0.090 0.331 0.667 0.667 CB 0.912 7 residues pruned to eliminate duplicates Z: 11 4.825 1.663 0.090 0.567 0.700 0.400 CB 1.127 11 residues pruned to eliminate duplicates Z: 9 2.865 1.588 0.213 0.246 0.625 0.375 CB 1.128 Z: 6 5.737 1.551 0.222 0.788 1.000 0.800 CB 1.050 Z: 7 3.519 1.619 0.398 0.356 0.667 0.667 CB 1.112 Z: 7 4.036 1.744 0.103 0.303 0.833 0.333 O 1.280 Z: 8 4.352 1.524 0.570 0.566 0.857 0.429 CB 0.752 Z: 6 2.931 1.272 0.406 0.313 1.000 0.800 N 0.902 Z: 6 5.200 1.434 0.550 0.441 1.000 0.400 N 1.112 Z: 9 4.456 1.353 0.606 0.466 0.750 0.500 N 1.001 Z: 8 7.153 1.464 0.679 0.582 1.000 0.571 CB 1.016 Z: 12 11.260 1.764 0.616 0.429 0.909 0.636 CB 1.411 13 residues pruned to eliminate duplicates Z: 7 2.362 1.356 0.350 0.247 0.667 0.333 N 1.058 Z: 14 7.377 1.542 0.353 0.554 0.846 0.538 CB 1.099 14 residues pruned to eliminate duplicates Z: 14 6.302 1.627 0.356 0.479 0.846 0.538 CB 0.957 Z: 7 8.121 1.651 0.875 0.456 0.833 0.667 CB 1.344 Z: 8 3.417 1.550 0.461 0.337 0.571 0.429 N 1.192 Z: 9 5.934 1.584 0.207 0.530 0.875 0.625 N 1.217 11 residues pruned to eliminate duplicates Z: 7 4.137 1.452 0.106 0.678 1.000 0.667 CB 0.893 Z: 8 3.055 1.473 1.063 0.295 0.571 0.571 CB 0.837 Z: 10 3.737 1.511 0.466 0.316 0.667 0.222 CB 1.034 7 1.587 1.385 0.302 0.147 0.667 0.500 O 0.834 ? Z: 8 3.161 1.434 0.319 0.373 0.714 0.429 CB 1.012 Z: 7 2.330 1.507 0.114 0.308 0.833 0.667 CB 0.842 Z: 8 4.563 1.564 0.504 0.501 0.714 0.286 CB 1.025 8 residues pruned to eliminate duplicates Z: 10 3.692 1.604 0.199 0.256 0.778 0.444 CB 1.089 10 residues pruned to eliminate duplicates Z: 6 2.425 1.662 0.181 0.368 0.800 0.600 CB 0.795 Z: 8 2.584 1.423 0.267 0.071 1.000 0.571 CB 0.948 Z: 8 3.201 1.475 0.382 0.199 0.714 0.571 N 1.188 Z: 9 7.640 1.597 0.534 0.705 0.875 0.625 CB 1.045 9 residues pruned to eliminate duplicates Z: 7 4.616 1.715 0.289 0.672 0.833 0.833 CB 0.872 7 residues pruned to eliminate duplicates Z: 6 2.536 1.660 -0.337 0.762 1.000 0.800 CB 0.816 Z: 8 4.139 1.614 0.588 0.305 0.857 0.429 CB 0.885 Z: 8 4.295 1.666 0.530 0.394 0.571 0.429 CB 1.247 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 5.576 1.729 0.409 0.488 0.750 0.625 CB 1.092 9 residues pruned to eliminate duplicates Z: 6 5.557 1.381 0.635 0.420 1.000 0.600 CA 1.196 6 residues pruned to eliminate duplicates Z: 14 7.579 1.517 0.696 0.304 0.846 0.308 CB 1.200 7 residues pruned to eliminate duplicates Z: 9 7.779 1.680 0.168 0.829 1.000 1.000 CB 1.054 9 residues pruned to eliminate duplicates Z: 7 4.605 1.590 0.318 0.336 1.000 0.500 CB 1.073 7 residues pruned to eliminate duplicates Z: 10 7.888 1.648 0.422 0.761 1.000 0.556 CB 0.890 10 residues pruned to eliminate duplicates Z: 10 9.814 1.611 0.687 0.750 0.889 0.444 CB 1.084 10 residues pruned to eliminate duplicates Z: 9 9.287 1.704 0.436 0.768 1.000 0.375 CB 1.058 9 residues pruned to eliminate duplicates Z: 10 8.998 1.726 0.487 0.730 1.000 0.667 CB 0.950 10 residues pruned to eliminate duplicates Z: 6 4.760 1.490 0.702 0.299 0.800 0.600 CA 1.313 6 residues pruned to eliminate duplicates Z: 10 8.061 1.721 0.416 0.380 0.889 0.444 CB 1.409 10 residues pruned to eliminate duplicates Z: 10 5.867 1.703 0.246 0.391 0.778 0.444 N 1.329 10 residues pruned to eliminate duplicates Z: 13 8.139 1.782 0.395 0.315 0.833 0.500 CB 1.391 12 residues pruned to eliminate duplicates Z: 11 8.394 1.596 0.522 0.595 0.900 0.700 CB 1.109 8 residues pruned to eliminate duplicates Z: 7 6.990 1.665 0.450 0.779 0.833 0.333 O 1.109 8 residues pruned to eliminate duplicates Z: 8 5.790 1.516 0.663 0.719 0.857 0.571 O 0.831 8 residues pruned to eliminate duplicates Z: 8 9.493 1.642 0.649 0.791 0.857 0.857 CB 1.197 7 residues pruned to eliminate duplicates Z: 7 9.190 1.719 0.816 0.790 0.833 0.833 CB 1.118 7 residues pruned to eliminate duplicates Z: 18 8.929 1.656 0.415 0.429 0.941 0.647 CB 1.057 12 residues pruned to eliminate duplicates Z: 9 7.260 1.542 0.543 0.686 0.750 0.500 CB 1.212 9 residues pruned to eliminate duplicates Z: 6 4.662 1.679 0.548 0.599 0.600 0.200 CB 1.216 Z: 7 4.969 1.296 0.799 0.502 1.000 0.833 N 0.868 7 residues pruned to eliminate duplicates Z: 6 4.659 1.564 0.511 0.471 0.800 0.400 CB 1.136 Z: 7 5.738 1.618 0.557 0.441 0.833 0.167 N 1.186 6 residues pruned to eliminate duplicates Z: 10 4.483 1.611 0.155 0.238 0.889 0.222 N 1.223 10 residues pruned to eliminate duplicates Z: 9 5.100 1.622 0.419 0.437 0.750 0.375 CB 1.115 7 residues pruned to eliminate duplicates Z: 7 3.913 1.714 0.332 0.300 0.667 0.500 CB 1.311 Z: 8 3.512 1.568 0.460 0.233 0.714 0.286 N 1.108 8 residues pruned to eliminate duplicates Z: 6 3.413 1.521 0.503 0.327 0.800 0.400 CB 1.009 6 residues pruned to eliminate duplicates Z: 6 2.440 1.486 0.461 0.318 0.600 0.400 N 1.024 Z: 9 9.979 1.599 0.462 0.641 1.000 0.750 O 1.323 14 residues pruned to eliminate duplicates Z: 8 5.990 1.835 0.231 0.773 0.857 0.429 CB 0.919 7 residues pruned to eliminate duplicates Z: 10 8.123 1.687 0.554 0.740 0.778 0.667 CB 1.071 12 residues pruned to eliminate duplicates Z: 12 8.069 1.734 0.202 0.666 0.818 0.455 CB 1.223 9 residues pruned to eliminate duplicates Z: 10 11.287 1.713 0.566 0.763 0.889 0.667 O 1.249 11 residues pruned to eliminate duplicates Z: 13 9.100 1.589 0.523 0.782 0.833 0.583 CB 1.016 12 residues pruned to eliminate duplicates Z: 10 8.910 1.663 0.418 0.783 0.778 0.667 O 1.262 10 residues pruned to eliminate duplicates Z: 12 10.429 1.774 0.392 0.764 0.818 0.455 CB 1.231 12 residues pruned to eliminate duplicates Z: 10 13.186 1.772 0.646 0.836 0.889 0.667 CB 1.269 12 residues pruned to eliminate duplicates Z: 12 9.058 1.737 0.442 0.716 0.818 0.364 CB 1.095 12 residues pruned to eliminate duplicates Z: 15 7.911 1.665 0.403 0.623 0.786 0.357 CB 1.026 13 residues pruned to eliminate duplicates Z: 6 2.208 1.471 0.892 0.257 0.400 0.400 CB 1.171 Z: 9 8.122 1.858 0.342 0.234 1.000 0.625 CB 1.570 24 residues pruned to eliminate duplicates Z: 12 6.068 1.624 0.692 0.213 0.727 0.364 CB 1.284 Z: 10 7.637 1.715 0.539 0.250 0.889 0.556 CB 1.447 21 residues pruned to eliminate duplicates Z: 9 6.665 1.665 0.616 0.317 0.750 0.500 O 1.428 9 residues pruned to eliminate duplicates Z: 7 3.897 1.252 0.458 0.479 1.000 0.833 N 0.891 7 residues pruned to eliminate duplicates Z: 8 8.114 1.859 0.419 0.350 1.000 0.571 CB 1.368 8 residues pruned to eliminate duplicates Z: 14 7.240 1.571 0.388 0.387 0.923 0.385 CB 1.124 35 residues pruned to eliminate duplicates Z: 9 4.515 1.508 0.438 0.487 0.750 0.625 CB 0.995 9 residues pruned to eliminate duplicates Z: 9 3.008 1.445 0.247 0.506 0.750 0.500 CB 0.783 9 residues pruned to eliminate duplicates Z: 15 6.011 1.567 0.601 0.364 0.857 0.571 CB 0.864 15 residues pruned to eliminate duplicates Z: 14 3.838 1.634 0.256 0.170 0.769 0.385 CB 1.007 14 residues pruned to eliminate duplicates Z: 8 2.712 1.705 0.219 0.333 0.714 0.571 CB 0.828 8 residues pruned to eliminate duplicates Z: 6 4.707 1.870 0.463 0.281 0.800 0.600 CB 1.231 6 residues pruned to eliminate duplicates Z: 7 4.475 1.688 0.567 0.341 0.833 0.667 CB 0.985 7 residues pruned to eliminate duplicates Z: 8 6.279 1.691 0.386 0.454 0.857 0.714 CB 1.238 8 residues pruned to eliminate duplicates Z: 14 7.577 1.701 0.362 0.523 0.846 0.538 CB 1.048 8 residues pruned to eliminate duplicates Z: 7 10.978 1.836 0.445 0.879 1.000 1.000 CB 1.225 13 residues pruned to eliminate duplicates Z: 6 4.681 1.706 0.329 0.692 0.800 0.600 O 0.968 6 residues pruned to eliminate duplicates Z: 9 10.449 1.676 0.419 0.777 1.000 0.875 O 1.216 9 residues pruned to eliminate duplicates Z: 7 7.482 1.801 0.486 0.784 0.833 0.833 CB 1.067 7 residues pruned to eliminate duplicates Z: 11 8.509 1.753 0.779 0.517 0.700 0.400 CB 1.212 Z: 6 4.778 1.274 0.753 0.389 1.000 0.400 N 1.077 6 residues pruned to eliminate duplicates Z: 10 9.009 1.674 0.433 0.519 1.000 0.556 CB 1.228 11 residues pruned to eliminate duplicates 7 1.529 1.315 0.773 0.095 0.500 0.167 O 0.900 ? 139 residues left after pruning, divided into chains as follows: A: 9 B: 13 C: 10 D: 14 E: 17 F: 13 G: 9 H: 15 I: 8 J: 7 K: 16 L: 8 CC for partial structure against native data = 21.89 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.409, Connect. = 0.626 for dens.mod. cycle 1 = 0.300, Contrast = 0.484, Connect. = 0.658 for dens.mod. cycle 2 = 0.300, Contrast = 0.575, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.589, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.599, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.602, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.606, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.606, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.607, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.608, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 995 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 201 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.790 1.766 0.196 0.549 1.000 0.600 CB 1.370 B: 8 9.589 1.730 0.333 0.646 1.000 0.429 CB 1.372 C: 7 3.573 1.603 0.536 0.487 0.667 0.500 O 0.900 D: 6 4.916 1.804 0.370 0.386 0.800 0.600 CB 1.254 E: 10 8.353 1.697 0.360 0.832 0.889 0.556 CB 1.019 F: 8 8.553 1.874 0.277 0.472 1.000 1.000 CB 1.389 G: 9 7.511 1.602 0.893 0.287 0.875 0.375 N 1.271 H: 9 7.362 1.704 0.585 0.605 0.750 0.625 CB 1.162 I: 6 2.653 1.461 0.242 0.504 0.800 0.400 CB 0.814 J: 14 6.774 1.800 0.489 0.233 0.846 0.385 CB 1.129 7 residues pruned to eliminate duplicates K: 9 8.366 1.789 0.212 0.863 1.000 0.750 CB 1.001 L: 6 10.075 1.737 0.779 0.672 1.000 1.000 CB 1.244 M: 11 5.843 1.768 0.256 0.450 0.900 0.500 CB 0.973 5 residues pruned to eliminate duplicates N: 11 4.970 1.633 0.546 0.405 0.700 0.600 CB 0.983 11 residues pruned to eliminate duplicates O: 7 5.407 1.759 0.241 0.508 0.833 0.833 CB 1.203 7 residues pruned to eliminate duplicates 6 1.999 1.663 -0.262 0.644 0.800 0.800 CB 0.796 ? P: 13 4.938 1.690 0.382 0.315 0.667 0.500 CB 1.123 13 residues pruned to eliminate duplicates Q: 7 7.144 1.757 0.369 0.574 0.833 0.667 CB 1.355 R: 8 5.207 1.708 0.261 0.413 0.857 0.571 CB 1.168 8 residues pruned to eliminate duplicates S: 6 7.121 1.706 0.520 0.744 0.800 0.600 CB 1.234 T: 15 4.828 1.614 0.295 0.283 0.786 0.429 CB 1.003 15 residues pruned to eliminate duplicates U: 12 4.873 1.596 0.326 0.275 0.636 0.364 CB 1.408 5 residues pruned to eliminate duplicates V: 6 3.818 1.736 -0.195 0.569 0.800 0.600 N 1.428 6 residues pruned to eliminate duplicates W: 7 2.218 1.457 0.300 0.567 0.667 0.667 CB 0.672 7 1.992 1.648 -0.208 0.488 0.667 0.667 CB 0.946 ? X: 8 2.364 1.517 0.161 0.362 0.571 0.286 CB 1.030 Y: 11 3.146 1.658 0.279 0.276 0.700 0.300 CB 0.864 Z: 6 2.421 1.375 0.399 0.464 0.800 0.800 CB 0.730 Z: 8 4.244 1.742 0.553 0.387 0.857 0.571 CB 0.780 Z: 9 10.814 1.618 0.398 0.856 1.000 0.750 CB 1.246 9 residues pruned to eliminate duplicates Z: 6 4.525 1.839 0.090 0.590 1.000 0.800 CB 0.926 Z: 6 2.221 1.442 0.593 0.529 0.600 0.600 CB 0.700 6 1.352 1.643 0.202 0.100 0.600 0.400 CB 0.851 ? Z: 13 6.684 1.603 0.516 0.376 0.750 0.417 N 1.208 Z: 9 3.853 1.648 -0.054 0.436 0.875 0.375 CB 1.067 Z: 8 4.746 1.753 -0.032 0.460 0.857 0.714 CB 1.284 7 residues pruned to eliminate duplicates Z: 7 2.787 1.321 0.581 0.464 0.833 0.500 N 0.678 Z: 8 8.409 1.708 0.431 0.839 0.857 0.857 CB 1.134 8 residues pruned to eliminate duplicates Z: 7 4.456 1.697 0.195 0.410 1.000 0.833 CB 0.986 Z: 10 5.653 1.509 0.299 0.368 0.889 0.444 CB 1.245 Z: 10 8.250 1.785 0.528 0.267 0.889 0.444 CB 1.478 9 residues pruned to eliminate duplicates Z: 8 5.723 1.639 0.288 0.742 0.714 0.571 O 1.155 Z: 7 7.798 1.671 0.239 0.772 1.000 0.833 CB 1.209 7 1.775 1.267 0.475 0.225 0.833 0.667 N 0.642 ? Z: 11 3.555 1.725 -0.062 0.328 0.800 0.600 CB 1.049 19 residues pruned to eliminate duplicates Z: 6 2.086 1.689 -0.110 0.576 0.800 0.600 CB 0.721 Z: 9 3.124 1.510 0.219 0.391 0.625 0.500 O 1.078 6 residues pruned to eliminate duplicates Z: 11 7.041 1.672 0.159 0.766 1.000 0.600 CB 0.908 11 residues pruned to eliminate duplicates Z: 9 5.109 1.577 0.264 0.457 0.875 0.250 CB 1.081 Z: 15 7.123 1.664 -0.056 0.494 0.929 0.643 O 1.313 16 residues pruned to eliminate duplicates Z: 9 6.552 1.783 0.228 0.897 1.000 1.000 CB 0.757 9 residues pruned to eliminate duplicates Z: 9 8.107 1.708 0.267 0.804 1.000 0.625 CB 1.016 9 residues pruned to eliminate duplicates Z: 19 6.550 1.614 0.411 0.311 0.889 0.389 CB 0.940 6 residues pruned to eliminate duplicates Z: 7 3.216 1.380 0.578 0.483 0.667 0.167 CB 0.920 Z: 7 5.060 1.784 0.285 0.691 0.833 0.667 CB 0.908 Z: 7 2.695 1.422 0.444 0.369 0.833 0.500 CB 0.739 Z: 13 5.727 1.739 0.296 0.199 0.750 0.333 CB 1.400 13 residues pruned to eliminate duplicates Z: 8 4.120 1.675 0.091 0.687 0.857 0.714 CB 0.838 Z: 6 2.332 1.565 0.281 0.260 0.800 0.400 O 0.856 Z: 7 4.642 1.821 0.181 0.505 0.833 0.333 CB 1.053 7 residues pruned to eliminate duplicates Z: 6 5.888 1.727 0.273 0.806 1.000 0.800 CB 0.917 6 1.820 1.190 0.063 0.357 0.800 0.600 O 0.939 ? Z: 7 4.919 1.499 0.191 0.697 0.833 0.500 CB 1.127 6 residues pruned to eliminate duplicates Z: 9 5.139 1.385 0.335 0.506 1.000 0.750 O 0.976 Using tripeptides from previous cycle as seeds Z: 6 4.980 1.601 0.537 0.417 1.000 0.600 CB 0.987 6 1.958 1.449 0.521 0.447 0.600 0.400 O 0.699 ? Z: 9 5.027 1.408 0.549 0.486 0.875 0.500 O 0.944 Z: 10 11.486 1.704 0.521 0.847 1.000 0.667 CB 1.096 9 residues pruned to eliminate duplicates Z: 7 6.507 1.674 0.420 0.785 0.833 0.667 CB 1.044 7 residues pruned to eliminate duplicates Z: 10 8.081 1.758 0.283 0.682 0.889 0.333 CB 1.137 10 residues pruned to eliminate duplicates Z: 8 10.750 1.763 0.533 0.835 1.000 0.714 CB 1.126 8 residues pruned to eliminate duplicates Z: 10 9.650 1.697 0.338 0.816 1.000 0.556 CB 1.076 10 residues pruned to eliminate duplicates Z: 11 8.304 1.634 0.576 0.638 0.900 0.700 CB 0.996 11 residues pruned to eliminate duplicates Z: 9 10.138 1.777 0.397 0.841 1.000 0.875 CB 1.077 9 residues pruned to eliminate duplicates Z: 11 10.080 1.662 0.499 0.660 0.900 0.800 CB 1.225 11 residues pruned to eliminate duplicates Z: 6 4.048 1.527 0.340 0.484 1.000 0.000 CB 0.899 6 residues pruned to eliminate duplicates Z: 15 7.276 1.755 0.270 0.247 0.857 0.286 CB 1.362 15 residues pruned to eliminate duplicates Z: 11 3.770 1.836 0.335 0.197 0.600 0.400 CB 1.163 11 residues pruned to eliminate duplicates Z: 17 7.529 1.710 0.422 0.296 0.938 0.438 CB 1.037 17 residues pruned to eliminate duplicates Z: 10 12.078 1.658 0.455 0.674 1.000 0.556 CB 1.421 8 residues pruned to eliminate duplicates Z: 11 8.766 1.599 0.467 0.661 1.000 0.400 CB 1.018 10 residues pruned to eliminate duplicates Z: 8 8.561 1.730 0.135 0.802 1.000 0.714 O 1.266 8 residues pruned to eliminate duplicates Z: 8 8.566 1.662 0.466 0.791 0.857 0.571 CB 1.202 8 residues pruned to eliminate duplicates Z: 8 9.511 1.463 0.727 0.849 1.000 0.857 CB 1.055 7 residues pruned to eliminate duplicates Z: 6 7.625 1.765 0.685 0.792 0.800 0.600 CB 1.110 6 residues pruned to eliminate duplicates Z: 16 7.965 1.822 0.199 0.477 0.800 0.533 CB 1.205 16 residues pruned to eliminate duplicates Z: 17 9.346 1.803 0.391 0.468 0.750 0.625 CB 1.284 17 residues pruned to eliminate duplicates Z: 6 2.505 1.707 0.015 0.217 0.800 0.400 CB 1.127 Z: 6 3.835 1.733 0.522 0.294 1.000 0.400 CB 0.818 6 residues pruned to eliminate duplicates Z: 11 4.458 1.693 0.181 0.661 0.600 0.600 CB 1.012 12 residues pruned to eliminate duplicates Z: 6 5.665 1.907 -0.024 0.778 0.800 0.600 CB 1.332 6 residues pruned to eliminate duplicates Z: 14 7.136 1.785 0.029 0.613 0.846 0.538 CB 1.144 14 residues pruned to eliminate duplicates Z: 8 8.382 1.806 0.410 0.853 0.857 0.714 CB 1.072 8 residues pruned to eliminate duplicates Z: 12 8.855 1.759 0.248 0.682 0.909 0.636 CB 1.132 13 residues pruned to eliminate duplicates Z: 11 10.781 1.806 0.250 0.830 1.000 0.700 CB 1.136 12 residues pruned to eliminate duplicates Z: 10 11.555 1.798 0.377 0.892 1.000 1.000 CB 1.118 10 residues pruned to eliminate duplicates Z: 10 12.450 1.670 0.674 0.798 0.889 0.778 CB 1.286 9 residues pruned to eliminate duplicates Z: 10 9.142 1.651 0.512 0.816 0.778 0.556 N 1.192 10 residues pruned to eliminate duplicates Z: 10 5.988 1.612 0.798 0.275 0.889 0.556 CB 1.000 10 residues pruned to eliminate duplicates Z: 11 6.929 1.702 0.643 0.224 0.800 0.400 CB 1.353 11 residues pruned to eliminate duplicates Z: 10 9.561 1.738 0.660 0.355 0.889 0.333 CB 1.455 9 residues pruned to eliminate duplicates Z: 6 6.408 1.552 0.552 0.429 1.000 0.800 O 1.281 6 residues pruned to eliminate duplicates Z: 13 8.203 1.659 0.606 0.372 0.833 0.583 CB 1.223 14 residues pruned to eliminate duplicates Z: 6 3.377 1.264 0.522 0.396 1.000 0.800 O 0.877 6 residues pruned to eliminate duplicates Z: 14 6.772 1.687 0.199 0.343 0.769 0.462 O 1.431 14 residues pruned to eliminate duplicates Z: 14 8.669 1.714 0.294 0.432 0.846 0.538 CB 1.375 14 residues pruned to eliminate duplicates Z: 14 8.453 1.634 0.425 0.393 0.846 0.385 N 1.331 15 residues pruned to eliminate duplicates Z: 6 3.274 1.612 0.033 0.374 1.000 0.800 CB 1.005 6 residues pruned to eliminate duplicates Z: 14 5.208 1.654 0.386 0.339 0.692 0.462 CB 1.086 12 residues pruned to eliminate duplicates Z: 7 5.556 1.563 0.072 0.660 1.000 0.167 CB 1.166 7 residues pruned to eliminate duplicates Z: 7 10.330 1.927 0.159 0.810 1.000 0.833 O 1.442 Z: 8 6.211 1.852 0.371 0.602 0.857 0.714 CB 0.979 22 residues pruned to eliminate duplicates Z: 7 7.426 1.782 0.194 0.778 0.833 0.500 O 1.338 7 residues pruned to eliminate duplicates Z: 6 11.141 1.979 0.254 0.857 1.000 1.000 CB 1.480 6 residues pruned to eliminate duplicates Z: 10 8.186 1.795 0.302 0.558 0.889 0.778 CB 1.242 18 residues pruned to eliminate duplicates Z: 7 3.758 1.272 0.789 0.457 0.833 0.667 N 0.845 6 residues pruned to eliminate duplicates 140 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 10 E: 6 F: 10 G: 20 H: 14 I: 11 J: 16 K: 8 L: 9 M: 16 CC for partial structure against native data = 22.12 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.429, Connect. = 0.633 for dens.mod. cycle 1 = 0.300, Contrast = 0.502, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.590, Connect. = 0.701 for dens.mod. cycle 3 = 0.300, Contrast = 0.602, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.610, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.612, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.614, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.614, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.614, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.614, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 978 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 202 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 7.702 1.660 0.325 0.775 0.800 0.800 CB 1.085 B: 7 2.439 1.743 0.313 0.726 1.000 1.000 CB 0.355 C: 7 2.275 1.690 0.102 0.274 0.667 0.500 CB 0.967 D: 10 5.561 1.863 0.488 0.274 0.667 0.444 CB 1.296 E: 15 7.257 1.641 0.315 0.373 0.857 0.500 CB 1.201 F: 7 5.784 1.765 0.305 0.848 1.000 0.833 CB 0.761 G: 8 5.511 1.663 0.085 0.445 1.000 0.714 CB 1.221 H: 15 11.020 1.808 0.334 0.599 0.857 0.429 CB 1.296 10 residues pruned to eliminate duplicates I: 8 5.306 1.543 0.710 0.388 0.714 0.571 CB 1.198 J: 6 5.069 1.636 0.323 0.480 0.800 0.600 N 1.336 K: 11 8.785 1.690 0.620 0.424 0.800 0.800 CB 1.374 L: 7 2.785 1.616 0.542 0.276 0.500 0.500 CB 1.176 M: 7 5.699 1.616 0.555 0.420 0.833 0.667 CB 1.208 N: 7 3.141 1.704 0.128 0.364 0.667 0.667 N 1.158 O: 6 3.008 1.683 -0.253 0.648 0.800 0.600 CB 1.165 7 residues pruned to eliminate duplicates P: 8 5.281 1.621 0.312 0.840 0.857 0.714 CB 0.817 Q: 7 2.548 1.468 0.291 0.439 0.667 0.667 CB 0.877 7 residues pruned to eliminate duplicates R: 6 2.219 1.790 -0.023 0.840 1.000 0.800 CB 0.424 S: 8 3.591 1.527 0.051 0.333 0.857 0.714 N 1.183 T: 7 4.332 1.647 0.018 0.469 1.000 0.667 CB 1.089 U: 6 2.283 1.649 -0.147 0.743 1.000 0.800 CB 0.584 V: 7 4.469 1.564 0.394 0.361 0.833 0.500 N 1.165 W: 11 7.566 1.697 0.465 0.199 1.000 0.500 CB 1.376 19 residues pruned to eliminate duplicates X: 8 4.899 1.661 0.078 0.413 0.857 0.571 O 1.322 Y: 13 9.574 1.729 0.509 0.471 0.917 0.750 CB 1.190 15 residues pruned to eliminate duplicates Z: 10 8.019 1.610 0.365 0.770 0.778 0.333 CB 1.232 8 residues pruned to eliminate duplicates Z: 11 4.322 1.630 0.249 0.365 0.700 0.500 CB 1.109 7 residues pruned to eliminate duplicates Z: 6 2.319 1.828 0.159 0.540 0.600 0.600 CB 0.784 Z: 8 6.462 1.710 0.053 0.656 1.000 0.571 CB 1.174 Z: 11 9.137 1.732 0.125 0.817 0.900 0.700 CB 1.250 9 residues pruned to eliminate duplicates 6 1.811 1.464 0.696 0.556 0.600 0.400 CB 0.515 ? Z: 7 4.895 1.671 0.518 0.464 0.833 0.500 CB 0.981 Z: 9 3.239 1.384 0.353 0.495 0.875 0.625 CB 0.702 Z: 10 6.847 1.650 0.503 0.693 0.667 0.333 N 1.157 10 residues pruned to eliminate duplicates Z: 12 8.109 1.717 0.479 0.445 0.818 0.455 CB 1.245 6 residues pruned to eliminate duplicates Z: 7 2.488 1.400 0.495 0.408 0.667 0.333 CB 0.802 Z: 10 7.939 1.649 0.447 0.890 1.000 1.000 CB 0.798 9 residues pruned to eliminate duplicates Z: 7 2.778 1.666 0.249 0.472 1.000 0.833 CB 0.561 Z: 6 5.806 1.732 0.356 0.491 0.800 0.400 N 1.394 6 residues pruned to eliminate duplicates Z: 8 4.507 1.646 -0.007 0.684 1.000 0.571 N 0.880 8 residues pruned to eliminate duplicates Z: 8 4.164 1.566 0.102 0.474 0.857 0.429 N 1.092 7 residues pruned to eliminate duplicates Z: 6 6.537 1.760 0.678 0.576 0.800 0.800 O 1.150 Z: 8 3.237 1.244 0.491 0.639 0.714 0.429 CB 0.811 Z: 17 5.776 1.644 0.235 0.255 0.750 0.375 CB 1.256 17 residues pruned to eliminate duplicates Z: 12 7.047 1.702 0.413 0.242 0.909 0.455 CB 1.310 26 residues pruned to eliminate duplicates Z: 7 4.106 1.427 0.716 0.384 0.667 0.500 N 1.162 Z: 7 8.691 1.719 0.233 0.857 1.000 0.667 O 1.234 7 residues pruned to eliminate duplicates Z: 6 2.702 1.412 0.762 0.287 0.600 0.400 N 1.029 Z: 8 4.619 1.632 0.028 0.521 0.857 0.714 CB 1.189 Z: 6 2.618 1.584 0.137 0.563 0.600 0.600 CB 1.019 Z: 7 6.911 1.667 0.449 0.506 1.000 0.667 N 1.161 Z: 8 2.718 1.753 0.042 0.250 0.571 0.429 CB 1.312 8 residues pruned to eliminate duplicates 6 1.928 1.457 0.743 0.503 0.600 0.400 CB 0.564 ? Z: 6 2.217 1.577 0.258 0.299 0.600 0.400 CB 1.042 Z: 8 2.759 1.703 0.135 0.399 0.857 0.429 CB 0.700 6 residues pruned to eliminate duplicates 8 1.773 1.271 0.332 0.235 0.571 0.429 C 0.942 ? Z: 6 3.150 1.518 0.425 0.321 0.800 0.400 CB 0.991 Z: 13 3.919 1.501 0.439 0.232 0.667 0.500 CB 1.073 Z: 8 2.152 1.453 0.521 0.281 0.571 0.429 N 0.825 6 1.468 1.440 0.104 0.376 0.600 0.400 CB 0.786 ? Z: 6 4.094 1.502 0.272 0.565 0.800 0.600 N 1.125 Z: 14 10.738 1.688 0.398 0.515 0.923 0.538 CB 1.346 13 residues pruned to eliminate duplicates Z: 10 2.885 1.475 0.495 0.247 0.667 0.222 CB 0.876 Z: 7 4.147 1.684 0.389 0.304 0.833 0.667 CB 1.080 7 1.893 1.360 0.965 0.200 0.500 0.167 CB 0.827 ? Z: 11 7.305 1.733 -0.090 0.830 1.000 0.800 O 1.102 11 residues pruned to eliminate duplicates Z: 8 8.017 1.410 0.660 0.757 1.000 0.714 CB 1.030 Z: 6 7.334 1.711 0.637 0.721 0.800 0.600 CB 1.199 7 residues pruned to eliminate duplicates Z: 7 3.986 1.696 0.468 0.397 0.667 0.667 CB 1.092 9 residues pruned to eliminate duplicates 7 1.879 1.480 0.135 0.102 0.833 0.333 N 0.911 ? Using tripeptides from previous cycle as seeds Z: 6 3.755 1.445 0.283 0.458 0.800 0.600 N 1.181 Z: 8 7.570 1.741 0.272 0.849 0.857 0.857 O 1.117 Z: 11 5.145 1.659 0.046 0.671 0.800 0.700 CB 1.000 10 residues pruned to eliminate duplicates Z: 10 8.228 1.713 0.143 0.835 1.000 0.667 CB 1.049 16 residues pruned to eliminate duplicates Z: 9 8.496 1.726 0.233 0.846 1.000 0.875 CB 1.049 10 residues pruned to eliminate duplicates Z: 6 6.594 1.767 0.460 0.800 0.800 0.600 CB 1.099 7 residues pruned to eliminate duplicates Z: 10 8.627 1.682 0.288 0.846 0.889 0.889 CB 1.110 8 residues pruned to eliminate duplicates Z: 10 8.854 1.691 0.263 0.839 1.000 0.889 CB 1.032 10 residues pruned to eliminate duplicates Z: 8 8.290 1.716 0.175 0.829 1.000 0.714 CB 1.169 8 residues pruned to eliminate duplicates Z: 7 3.212 1.849 0.346 0.083 0.667 0.167 CB 1.355 Z: 7 5.095 1.774 0.562 0.361 0.833 0.167 CB 1.046 Z: 16 7.349 1.849 0.202 0.221 0.933 0.400 CB 1.269 20 residues pruned to eliminate duplicates Z: 8 3.074 1.271 0.874 0.204 0.857 0.429 N 0.808 8 residues pruned to eliminate duplicates Z: 16 10.498 1.891 0.265 0.369 1.000 0.400 CB 1.304 16 residues pruned to eliminate duplicates Z: 10 9.290 1.740 0.367 0.560 0.889 0.667 CB 1.382 10 residues pruned to eliminate duplicates Z: 10 8.885 1.797 0.380 0.612 0.778 0.667 CB 1.381 10 residues pruned to eliminate duplicates Z: 17 5.057 1.824 0.180 0.294 0.688 0.438 CB 1.075 17 residues pruned to eliminate duplicates Z: 16 8.634 1.814 0.335 0.405 0.867 0.467 CB 1.174 16 residues pruned to eliminate duplicates Z: 18 8.358 1.832 0.184 0.377 0.882 0.588 CB 1.208 19 residues pruned to eliminate duplicates Z: 9 11.652 1.619 0.486 0.855 1.000 0.875 N 1.264 7 residues pruned to eliminate duplicates Z: 8 11.590 1.699 0.430 0.847 1.000 0.857 CB 1.340 8 residues pruned to eliminate duplicates Z: 19 9.038 1.841 0.394 0.388 0.833 0.389 CB 1.122 19 residues pruned to eliminate duplicates Z: 14 9.567 1.667 0.251 0.602 0.923 0.615 O 1.251 14 residues pruned to eliminate duplicates Z: 21 12.028 1.775 0.369 0.427 1.000 0.350 CB 1.194 21 residues pruned to eliminate duplicates Z: 12 5.395 1.673 0.286 0.438 0.818 0.545 CB 0.985 12 residues pruned to eliminate duplicates Z: 11 7.722 1.791 0.171 0.722 0.800 0.700 CB 1.191 11 residues pruned to eliminate duplicates Z: 13 6.468 1.614 -0.075 0.618 0.917 0.667 O 1.219 13 residues pruned to eliminate duplicates Z: 12 8.785 1.706 0.070 0.899 1.000 0.909 CB 1.037 12 residues pruned to eliminate duplicates Z: 13 9.040 1.799 0.229 0.602 0.917 0.667 CB 1.169 12 residues pruned to eliminate duplicates Z: 11 8.376 1.793 0.148 0.708 0.900 0.800 CB 1.184 11 residues pruned to eliminate duplicates Z: 13 7.543 1.657 0.249 0.589 0.833 0.667 N 1.159 13 residues pruned to eliminate duplicates Z: 11 10.825 1.818 0.270 0.868 1.000 0.900 CB 1.083 12 residues pruned to eliminate duplicates Z: 12 9.658 1.732 0.328 0.787 0.909 0.818 CB 1.082 11 residues pruned to eliminate duplicates Z: 10 9.574 1.773 0.208 0.866 1.000 0.778 CB 1.091 11 residues pruned to eliminate duplicates Z: 11 6.567 1.779 0.158 0.727 0.800 0.600 CB 1.027 11 residues pruned to eliminate duplicates Z: 7 4.219 1.690 0.346 0.167 0.833 0.333 O 1.362 7 residues pruned to eliminate duplicates Z: 12 8.899 1.675 0.569 0.288 1.000 0.636 CB 1.296 11 residues pruned to eliminate duplicates Z: 7 3.700 1.408 0.114 0.388 1.000 0.333 CB 1.085 6 residues pruned to eliminate duplicates Z: 6 2.896 1.320 0.390 0.309 1.000 0.800 O 0.873 6 residues pruned to eliminate duplicates Z: 11 7.950 1.765 0.454 0.215 1.000 0.600 CB 1.371 11 residues pruned to eliminate duplicates Z: 13 8.668 1.586 0.700 0.340 0.833 0.417 O 1.325 13 residues pruned to eliminate duplicates Z: 14 8.573 1.769 0.307 0.373 1.000 0.538 CB 1.179 14 residues pruned to eliminate duplicates Z: 12 10.279 1.778 0.397 0.380 1.000 0.545 CB 1.418 13 residues pruned to eliminate duplicates Z: 6 3.002 1.388 0.776 0.321 0.800 0.400 O 0.828 6 residues pruned to eliminate duplicates Z: 15 8.177 1.702 0.410 0.328 0.857 0.429 CB 1.284 15 residues pruned to eliminate duplicates Z: 15 8.321 1.722 0.410 0.275 0.857 0.429 CB 1.379 15 residues pruned to eliminate duplicates Z: 15 9.338 1.721 0.430 0.329 0.857 0.429 O 1.427 15 residues pruned to eliminate duplicates Z: 12 3.728 1.608 -0.002 0.333 0.727 0.455 CB 1.157 12 residues pruned to eliminate duplicates Z: 12 9.169 1.782 0.312 0.372 1.000 0.545 CB 1.355 12 residues pruned to eliminate duplicates Z: 17 6.423 1.749 0.065 0.346 0.750 0.500 CB 1.360 17 residues pruned to eliminate duplicates Z: 8 3.539 1.796 0.091 0.453 0.857 0.429 CB 0.836 5 residues pruned to eliminate duplicates Z: 6 2.119 1.647 0.053 0.592 0.600 0.400 CB 0.834 15 residues pruned to eliminate duplicates Z: 15 8.385 1.765 0.270 0.492 0.786 0.714 CB 1.283 15 residues pruned to eliminate duplicates Z: 6 10.604 1.931 0.352 0.777 1.000 0.800 CB 1.422 5 residues pruned to eliminate duplicates Z: 7 8.899 1.905 0.262 0.762 1.000 0.667 CB 1.197 7 residues pruned to eliminate duplicates Z: 6 7.351 1.937 0.056 0.812 1.000 1.000 CB 1.225 6 residues pruned to eliminate duplicates Z: 20 10.589 1.650 0.272 0.539 0.895 0.316 N 1.246 25 residues pruned to eliminate duplicates Z: 7 7.645 1.888 0.438 0.554 0.833 0.667 N 1.308 7 residues pruned to eliminate duplicates Z: 14 7.563 1.785 0.357 0.372 0.846 0.385 CB 1.174 14 residues pruned to eliminate duplicates Z: 8 8.443 1.816 0.456 0.558 0.857 0.571 CB 1.331 7 residues pruned to eliminate duplicates Z: 9 7.661 1.680 0.395 0.471 0.875 0.375 CB 1.361 9 residues pruned to eliminate duplicates Z: 6 5.566 1.858 0.259 0.611 0.800 0.400 CB 1.197 6 residues pruned to eliminate duplicates Z: 8 6.566 1.715 0.407 0.546 0.857 0.429 CB 1.147 8 residues pruned to eliminate duplicates Z: 7 2.180 1.825 -0.197 0.439 0.833 0.500 CB 0.776 7 residues pruned to eliminate duplicates Z: 7 5.723 1.709 0.384 0.529 0.833 0.833 CB 1.152 5 residues pruned to eliminate duplicates Z: 6 3.234 1.248 0.768 0.400 1.000 0.800 O 0.728 123 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 12 D: 8 E: 7 F: 8 G: 10 H: 19 I: 13 J: 13 K: 19 CC for partial structure against native data = 18.55 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.411, Connect. = 0.629 for dens.mod. cycle 1 = 0.300, Contrast = 0.486, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.572, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.586, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.599, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.602, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.603, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.603, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.603, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 968 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 199 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 5.331 1.692 0.169 0.283 1.000 0.625 O 1.218 B: 9 9.965 1.755 0.501 0.843 0.875 0.500 CB 1.138 C: 11 6.328 1.745 0.384 0.293 0.900 0.400 CB 1.161 8 residues pruned to eliminate duplicates D: 6 4.724 1.705 0.229 0.497 0.800 0.600 N 1.265 E: 10 4.884 1.665 0.006 0.458 0.889 0.444 CB 1.141 F: 8 7.134 1.657 0.298 0.833 0.857 0.857 CB 1.098 G: 11 5.735 1.639 0.216 0.361 0.900 0.500 CB 1.174 H: 7 4.366 1.750 -0.146 0.575 0.833 0.500 O 1.331 7 residues pruned to eliminate duplicates I: 9 3.541 1.573 0.117 0.276 0.875 0.250 CB 1.049 9 residues pruned to eliminate duplicates J: 9 2.985 1.576 0.182 0.545 0.750 0.500 CB 0.723 K: 12 7.204 1.747 0.312 0.503 0.818 0.727 CB 1.155 L: 10 5.655 1.619 0.276 0.824 0.889 0.444 CB 0.776 10 residues pruned to eliminate duplicates M: 6 10.417 1.950 0.614 0.774 1.000 0.600 CB 1.162 N: 6 4.508 1.841 0.023 0.583 0.800 0.400 O 1.235 O: 14 6.110 1.721 0.045 0.242 0.923 0.615 CB 1.375 14 residues pruned to eliminate duplicates P: 16 5.993 1.602 0.138 0.235 0.867 0.533 CB 1.333 11 residues pruned to eliminate duplicates Q: 8 6.113 1.718 0.297 0.433 0.857 0.571 CB 1.297 R: 6 3.896 1.560 0.550 0.422 0.800 0.600 CB 0.977 S: 8 8.398 1.742 0.298 0.812 0.857 0.714 O 1.248 T: 8 4.216 1.722 -0.012 0.391 0.857 0.429 CB 1.227 8 residues pruned to eliminate duplicates U: 8 2.699 1.752 0.118 0.254 0.571 0.286 CB 1.209 V: 6 3.434 1.396 0.188 0.560 1.000 0.600 O 0.873 W: 9 4.282 1.538 0.452 0.240 0.875 0.250 CB 1.047 X: 7 9.919 1.779 0.571 0.611 0.833 0.833 CB 1.565 7 residues pruned to eliminate duplicates Y: 13 4.530 1.522 0.386 0.435 0.750 0.500 CB 0.884 Z: 10 7.405 1.801 0.176 0.321 1.000 0.778 O 1.419 16 residues pruned to eliminate duplicates Z: 12 2.781 1.445 0.436 0.189 0.636 0.182 CB 0.921 Z: 7 2.407 1.435 0.498 0.256 0.667 0.333 O 0.907 Z: 7 8.386 1.854 0.050 0.855 1.000 1.000 O 1.298 7 residues pruned to eliminate duplicates Z: 6 2.388 1.652 0.460 0.515 0.800 0.600 CB 0.546 Z: 6 2.432 1.792 0.095 0.415 0.800 0.400 CB 0.757 Z: 6 2.789 1.523 0.341 0.494 1.000 0.600 CB 0.614 Z: 8 3.712 1.689 0.145 0.354 0.714 0.429 CB 1.189 Z: 9 9.099 1.590 0.581 0.601 0.875 0.750 CB 1.328 7 residues pruned to eliminate duplicates Z: 14 7.805 1.595 0.317 0.279 1.000 0.385 N 1.323 15 residues pruned to eliminate duplicates Z: 10 4.642 1.711 0.166 0.530 0.778 0.667 CB 0.968 Z: 17 3.265 1.551 0.357 0.159 0.625 0.188 CB 0.941 17 residues pruned to eliminate duplicates Z: 6 4.762 1.699 0.475 0.766 1.000 1.000 CB 0.672 Z: 8 4.380 1.720 0.079 0.407 0.714 0.429 N 1.377 Z: 11 3.511 1.523 0.138 0.354 0.700 0.500 CB 1.071 11 residues pruned to eliminate duplicates Z: 13 4.606 1.717 0.093 0.148 0.917 0.667 CB 1.193 13 residues pruned to eliminate duplicates Z: 11 7.106 1.781 0.415 0.285 0.900 0.400 CB 1.263 11 residues pruned to eliminate duplicates Z: 7 2.212 1.572 0.500 0.754 0.833 0.667 CB 0.366 7 residues pruned to eliminate duplicates Z: 7 3.673 1.548 0.484 0.369 0.833 0.500 N 0.901 Z: 9 2.554 1.534 0.529 0.255 0.500 0.250 CB 1.020 Z: 9 2.441 1.574 0.038 0.265 0.625 0.500 CB 1.106 6 1.918 1.482 0.678 0.403 0.800 0.400 CB 0.478 ? Z: 9 4.470 1.677 0.113 0.314 0.750 0.375 O 1.387 7 residues pruned to eliminate duplicates Z: 8 3.180 1.568 0.010 0.369 0.714 0.429 CB 1.224 Z: 7 3.145 1.360 0.318 0.326 0.833 0.500 O 1.040 Z: 6 4.085 1.567 0.291 0.438 1.000 1.000 N 0.963 6 residues pruned to eliminate duplicates Z: 9 7.624 1.746 0.263 0.906 1.000 0.875 CB 0.870 9 residues pruned to eliminate duplicates Z: 9 5.211 1.664 0.354 0.578 0.750 0.250 CB 1.011 5 residues pruned to eliminate duplicates Z: 7 6.457 1.693 0.502 0.585 0.833 0.500 CB 1.146 Z: 7 4.896 1.610 0.077 0.538 0.833 0.333 O 1.332 6 residues pruned to eliminate duplicates 6 1.702 1.395 0.141 0.293 0.800 0.600 N 0.754 ? Z: 9 5.306 1.410 0.457 0.543 0.750 0.625 CB 1.168 9 residues pruned to eliminate duplicates Z: 14 5.615 1.613 0.269 0.476 0.769 0.615 CB 1.013 13 residues pruned to eliminate duplicates Z: 10 3.463 1.384 0.250 0.288 0.889 0.556 N 0.953 Z: 10 4.028 1.377 0.450 0.282 0.778 0.444 O 1.105 10 residues pruned to eliminate duplicates Z: 7 6.826 1.681 0.166 0.838 1.000 0.667 N 1.063 7 residues pruned to eliminate duplicates Z: 6 2.404 1.469 0.076 0.405 0.800 0.600 O 0.940 6 1.968 1.503 0.331 0.429 0.800 0.400 CB 0.591 ? 7 1.992 1.415 0.307 0.352 0.500 0.500 CB 1.033 ? Z: 7 2.547 1.514 0.335 0.237 0.667 0.333 CB 1.048 Using tripeptides from previous cycle as seeds Z: 6 7.446 1.833 0.854 0.353 0.800 0.600 CB 1.436 Z: 7 7.263 1.695 0.288 0.423 1.000 0.500 N 1.472 6 residues pruned to eliminate duplicates 6 1.508 1.342 0.330 0.183 0.600 0.400 N 0.922 ? Z: 6 3.015 1.185 0.222 0.449 1.000 0.800 N 0.981 Z: 9 9.739 1.809 0.174 0.821 0.875 0.875 CB 1.403 9 residues pruned to eliminate duplicates Z: 7 5.323 1.644 0.202 0.669 1.000 0.667 CB 0.941 7 residues pruned to eliminate duplicates Z: 9 9.153 1.810 0.254 0.698 0.875 0.750 CB 1.360 9 residues pruned to eliminate duplicates Z: 8 11.834 1.886 0.476 0.720 1.000 0.857 CB 1.318 8 residues pruned to eliminate duplicates Z: 7 9.646 1.845 0.232 0.809 1.000 0.833 CB 1.323 7 residues pruned to eliminate duplicates Z: 8 10.400 1.869 0.403 0.775 1.000 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 8 9.232 1.816 0.423 0.827 1.000 0.857 CB 1.018 8 residues pruned to eliminate duplicates Z: 9 8.377 1.769 0.334 0.833 0.875 0.500 CB 1.076 8 residues pruned to eliminate duplicates Z: 7 4.985 1.857 0.515 0.328 1.000 0.333 CB 0.873 Z: 7 7.416 1.739 0.281 0.702 1.000 0.833 CB 1.131 7 residues pruned to eliminate duplicates Z: 9 6.052 1.599 0.207 0.630 1.000 0.750 CB 0.981 9 residues pruned to eliminate duplicates Z: 17 9.553 1.807 0.208 0.447 0.938 0.562 CB 1.232 22 residues pruned to eliminate duplicates Z: 8 9.601 1.521 0.594 0.769 1.000 0.857 O 1.180 8 residues pruned to eliminate duplicates Z: 9 10.949 1.527 0.609 0.833 1.000 0.500 O 1.182 9 residues pruned to eliminate duplicates Z: 19 11.096 1.847 0.485 0.404 0.889 0.500 CB 1.187 19 residues pruned to eliminate duplicates Z: 7 11.441 1.830 0.491 0.876 1.000 1.000 CB 1.244 7 residues pruned to eliminate duplicates Z: 18 8.511 1.777 0.263 0.430 0.882 0.588 CB 1.121 18 residues pruned to eliminate duplicates Z: 16 11.700 1.789 0.330 0.544 0.933 0.600 CB 1.303 16 residues pruned to eliminate duplicates Z: 11 7.896 1.822 0.360 0.190 1.000 0.500 CB 1.460 11 residues pruned to eliminate duplicates Z: 12 7.465 1.769 0.201 0.263 1.000 0.818 CB 1.388 12 residues pruned to eliminate duplicates Z: 11 8.698 1.850 0.425 0.215 1.000 0.700 CB 1.459 10 residues pruned to eliminate duplicates Z: 6 5.846 1.606 0.508 0.394 1.000 1.000 N 1.208 6 residues pruned to eliminate duplicates Z: 14 7.297 1.714 0.252 0.176 1.000 0.538 CB 1.396 14 residues pruned to eliminate duplicates Z: 12 6.997 1.821 0.288 0.193 0.909 0.636 CB 1.428 12 residues pruned to eliminate duplicates Z: 13 7.130 1.738 0.301 0.227 0.917 0.583 CB 1.366 13 residues pruned to eliminate duplicates Z: 17 6.931 1.618 0.218 0.280 0.875 0.562 CB 1.288 13 residues pruned to eliminate duplicates Z: 7 4.284 1.513 0.511 0.401 0.833 0.500 N 1.019 4 residues pruned to eliminate duplicates Z: 10 4.395 1.685 0.366 0.209 0.778 0.222 N 1.155 7 residues pruned to eliminate duplicates Z: 6 4.047 1.288 0.876 0.548 1.000 0.200 CB 0.715 Z: 6 12.160 2.039 0.472 0.800 1.000 1.000 CB 1.393 6 residues pruned to eliminate duplicates Z: 15 10.601 1.794 0.371 0.422 1.000 0.500 N 1.249 18 residues pruned to eliminate duplicates Z: 6 7.805 1.903 0.240 0.726 1.000 0.800 CB 1.207 6 residues pruned to eliminate duplicates Z: 19 7.582 1.820 0.258 0.388 0.722 0.278 CB 1.217 11 residues pruned to eliminate duplicates Z: 10 7.473 1.841 0.477 0.477 0.778 0.444 CB 1.205 10 residues pruned to eliminate duplicates Z: 12 11.034 1.929 0.582 0.516 0.818 0.364 N 1.311 12 residues pruned to eliminate duplicates Z: 20 11.122 1.723 0.521 0.440 0.895 0.263 CB 1.158 17 residues pruned to eliminate duplicates Z: 6 4.473 1.770 0.084 0.822 0.800 0.400 CB 0.986 6 residues pruned to eliminate duplicates Z: 17 11.670 1.838 0.300 0.553 0.938 0.500 CB 1.237 25 residues pruned to eliminate duplicates Z: 7 10.040 1.835 0.191 0.865 1.000 0.667 CB 1.374 7 residues pruned to eliminate duplicates Z: 20 10.729 1.811 0.340 0.571 0.895 0.263 CB 1.059 20 residues pruned to eliminate duplicates Z: 7 3.703 1.709 0.302 0.723 0.833 0.667 CB 0.667 7 residues pruned to eliminate duplicates Z: 7 6.717 1.856 0.043 0.814 1.000 0.833 CB 1.078 7 residues pruned to eliminate duplicates Z: 22 9.062 1.765 0.226 0.578 0.905 0.476 CB 0.938 22 residues pruned to eliminate duplicates Z: 10 3.512 1.370 0.459 0.361 0.889 0.556 CB 0.765 6 residues pruned to eliminate duplicates Z: 11 8.204 1.652 0.222 0.873 1.000 0.600 CB 0.936 11 residues pruned to eliminate duplicates Z: 20 11.343 1.761 0.300 0.623 0.895 0.789 CB 1.131 20 residues pruned to eliminate duplicates 120 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 7 E: 6 F: 10 G: 15 H: 6 I: 20 J: 6 K: 23 L: 8 CC for partial structure against native data = 18.55 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.422, Connect. = 0.628 for dens.mod. cycle 1 = 0.300, Contrast = 0.496, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.575, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.589, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.601, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.603, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.603, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.603, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 974 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 190 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 7.126 1.726 0.289 0.585 0.750 0.625 CB 1.391 B: 11 5.679 1.670 0.146 0.309 0.900 0.500 CB 1.288 C: 6 2.718 1.457 0.511 0.298 0.600 0.600 CB 1.153 D: 8 9.032 1.695 0.379 0.836 1.000 0.857 CB 1.093 E: 6 4.363 1.604 0.914 0.843 0.600 0.200 CB 0.789 F: 6 5.442 1.857 0.249 0.480 0.800 0.600 N 1.338 G: 13 5.242 1.722 0.291 0.407 0.750 0.583 CB 1.000 13 residues pruned to eliminate duplicates H: 11 3.043 1.698 0.078 0.280 0.700 0.400 CB 0.964 I: 8 3.019 1.631 0.111 0.324 0.714 0.571 CB 1.070 J: 10 2.402 1.632 0.062 0.189 0.778 0.333 CB 0.862 K: 8 6.623 1.635 0.237 0.653 0.857 0.571 O 1.252 L: 9 5.167 1.563 0.095 0.422 0.875 0.375 N 1.323 7 residues pruned to eliminate duplicates M: 11 5.498 1.564 0.410 0.335 0.900 0.400 N 1.049 N: 8 2.388 1.552 0.533 0.303 0.714 0.571 CB 0.661 O: 10 6.452 1.687 0.278 0.416 0.889 0.778 CB 1.225 9 residues pruned to eliminate duplicates P: 15 4.739 1.719 0.164 0.412 0.786 0.500 CB 0.883 Q: 6 6.335 1.646 0.233 0.707 1.000 1.000 CB 1.157 R: 13 7.087 1.538 0.338 0.627 0.917 0.500 CB 0.963 S: 10 7.350 1.739 0.366 0.848 1.000 0.889 CB 0.765 6 residues pruned to eliminate duplicates T: 10 5.269 1.765 0.014 0.236 1.000 0.444 CB 1.334 10 residues pruned to eliminate duplicates U: 8 3.591 1.711 0.411 0.311 0.714 0.571 CB 0.970 V: 6 4.795 1.628 0.638 0.588 0.800 0.600 CB 0.925 8 residues pruned to eliminate duplicates W: 8 2.411 1.636 0.190 0.209 0.571 0.286 CB 1.155 X: 7 8.869 1.822 0.125 0.766 1.000 0.667 CB 1.395 Y: 6 6.718 1.849 0.360 0.658 1.000 0.600 CB 1.031 Z: 6 5.660 1.495 0.498 0.690 1.000 0.600 CB 0.950 Z: 6 3.400 1.665 0.069 0.314 0.800 0.400 CB 1.312 6 residues pruned to eliminate duplicates Z: 14 6.319 1.721 0.374 0.508 0.769 0.538 CB 0.956 6 residues pruned to eliminate duplicates Z: 8 4.002 1.541 0.203 0.475 0.857 0.714 O 0.976 Z: 10 2.717 1.298 0.686 0.177 0.778 0.444 CA 0.786 Z: 11 5.803 1.661 0.249 0.484 0.900 0.600 CB 0.999 10 residues pruned to eliminate duplicates 6 1.680 1.506 0.074 0.100 0.800 0.400 CB 0.968 ? Z: 6 6.257 1.663 0.245 0.605 1.000 0.600 CB 1.224 6 residues pruned to eliminate duplicates Z: 10 7.368 1.505 0.410 0.712 1.000 0.667 CB 0.954 Z: 10 5.506 1.652 0.151 0.455 0.889 0.222 CB 1.137 10 residues pruned to eliminate duplicates Z: 6 5.256 1.747 0.640 0.279 0.800 0.200 CB 1.316 Z: 6 3.575 1.889 0.136 0.490 0.600 0.600 CB 1.254 6 residues pruned to eliminate duplicates Z: 9 6.934 1.761 0.440 0.441 0.750 0.250 CB 1.370 Z: 10 6.620 1.502 0.574 0.468 0.889 0.222 O 1.085 Z: 6 2.108 1.846 -0.413 0.588 0.600 0.600 CB 1.332 6 residues pruned to eliminate duplicates Z: 7 3.183 1.512 0.140 0.503 0.833 0.500 CB 0.901 Z: 13 5.227 1.692 0.264 0.301 0.833 0.417 CB 1.057 9 residues pruned to eliminate duplicates Z: 8 6.584 1.763 0.014 0.574 1.000 0.857 CB 1.296 9 residues pruned to eliminate duplicates Z: 11 5.830 1.568 0.239 0.901 1.000 1.000 CB 0.677 11 residues pruned to eliminate duplicates Z: 8 9.278 1.803 0.487 0.782 0.857 0.857 O 1.190 7 residues pruned to eliminate duplicates Z: 7 5.659 1.702 0.716 0.533 0.833 0.667 CB 0.919 7 residues pruned to eliminate duplicates Z: 6 2.297 1.492 0.279 0.788 1.000 1.000 CB 0.418 Z: 6 3.383 1.586 -0.053 0.296 1.000 0.400 CB 1.265 Z: 8 11.308 1.588 0.595 0.801 1.000 1.000 CB 1.298 Z: 8 10.646 1.850 0.249 0.783 1.000 0.571 CB 1.358 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.524 1.312 0.866 0.287 0.833 0.333 CB 0.896 Z: 6 4.710 1.483 0.291 0.499 1.000 0.200 CB 1.100 6 residues pruned to eliminate duplicates Z: 9 7.402 1.576 0.442 0.639 0.875 0.500 CB 1.155 10 residues pruned to eliminate duplicates Z: 6 2.773 1.261 0.267 0.385 0.800 0.600 N 1.097 6 residues pruned to eliminate duplicates Z: 9 3.535 1.654 0.171 0.347 0.750 0.625 CB 1.015 8 residues pruned to eliminate duplicates Z: 6 4.189 1.659 0.585 0.485 0.800 0.800 CB 0.903 8 residues pruned to eliminate duplicates Z: 7 6.524 1.772 0.277 0.810 1.000 0.667 O 0.898 7 residues pruned to eliminate duplicates Z: 9 7.266 1.588 0.789 0.541 0.875 0.500 N 0.993 9 residues pruned to eliminate duplicates Z: 8 10.830 1.829 0.250 0.900 1.000 1.000 CB 1.279 7 residues pruned to eliminate duplicates Z: 8 11.635 1.842 0.442 0.840 1.000 0.857 CB 1.235 8 residues pruned to eliminate duplicates Z: 8 8.807 1.803 0.462 0.831 1.000 0.857 CB 0.949 8 residues pruned to eliminate duplicates Z: 9 8.914 1.765 0.315 0.874 1.000 0.875 CB 0.988 9 residues pruned to eliminate duplicates Z: 10 7.845 1.734 0.409 0.819 0.778 0.778 CB 1.043 10 residues pruned to eliminate duplicates Z: 8 7.902 1.641 0.470 0.784 0.857 0.571 O 1.125 8 residues pruned to eliminate duplicates Z: 10 6.661 1.887 0.307 0.340 0.889 0.444 CB 1.206 Z: 10 13.874 1.840 0.612 0.723 1.000 0.556 CB 1.275 49 residues pruned to eliminate duplicates Z: 7 10.026 1.803 0.773 0.709 1.000 0.833 CB 1.059 7 residues pruned to eliminate duplicates Z: 12 6.954 1.812 0.434 0.440 0.818 0.364 CB 1.049 12 residues pruned to eliminate duplicates Z: 15 8.601 1.772 0.210 0.497 0.857 0.357 CB 1.254 15 residues pruned to eliminate duplicates Z: 15 8.216 1.847 0.264 0.505 0.786 0.571 CB 1.192 15 residues pruned to eliminate duplicates Z: 14 14.440 1.901 0.421 0.549 1.000 0.692 CB 1.413 14 residues pruned to eliminate duplicates Z: 8 11.363 1.649 0.606 0.870 1.000 0.857 CB 1.183 7 residues pruned to eliminate duplicates Z: 7 11.847 1.847 0.704 0.870 1.000 0.833 CB 1.122 7 residues pruned to eliminate duplicates Z: 13 5.677 1.658 0.333 0.370 0.750 0.750 CB 1.137 13 residues pruned to eliminate duplicates Z: 11 7.373 1.754 0.328 0.319 0.900 0.600 CB 1.358 12 residues pruned to eliminate duplicates Z: 8 2.263 1.449 0.517 0.569 0.714 0.571 CB 0.510 8 residues pruned to eliminate duplicates Z: 9 12.947 1.775 0.404 0.681 1.000 0.750 CB 1.555 Z: 10 7.350 1.827 0.239 0.568 0.667 0.667 CB 1.520 10 residues pruned to eliminate duplicates Z: 11 9.603 1.797 0.519 0.553 0.800 0.600 CB 1.320 Z: 19 5.987 1.644 0.277 0.293 0.667 0.389 CB 1.272 31 residues pruned to eliminate duplicates 6 0.777 1.621 0.204 0.264 0.600 0.400 CB 0.388 ? Z: 7 4.268 1.445 0.470 0.348 0.833 0.000 N 1.161 Z: 6 8.328 2.056 0.580 0.606 0.800 0.800 CB 1.296 6 residues pruned to eliminate duplicates Z: 17 9.031 1.827 0.370 0.404 0.750 0.438 CB 1.331 13 residues pruned to eliminate duplicates Z: 6 8.001 2.068 0.288 0.790 0.800 0.800 CB 1.302 6 residues pruned to eliminate duplicates Z: 16 11.496 1.859 0.429 0.469 0.867 0.200 CB 1.330 16 residues pruned to eliminate duplicates Z: 8 8.059 2.038 0.460 0.585 0.714 0.571 CB 1.321 8 residues pruned to eliminate duplicates Z: 16 8.716 1.845 0.437 0.385 0.800 0.333 CB 1.199 16 residues pruned to eliminate duplicates Z: 18 9.158 1.779 0.473 0.403 0.765 0.353 CB 1.227 18 residues pruned to eliminate duplicates Z: 19 7.656 1.772 0.374 0.392 0.778 0.444 CB 1.069 19 residues pruned to eliminate duplicates Z: 6 5.882 1.797 0.119 0.769 0.800 0.800 O 1.289 Z: 9 8.240 1.771 0.023 0.678 0.875 0.500 N 1.561 15 residues pruned to eliminate duplicates Z: 24 9.294 1.777 0.313 0.456 0.826 0.348 CB 1.052 24 residues pruned to eliminate duplicates Z: 23 9.980 1.727 0.326 0.438 0.909 0.455 CB 1.090 23 residues pruned to eliminate duplicates Z: 13 6.943 1.695 0.277 0.659 0.750 0.250 CB 1.065 9 residues pruned to eliminate duplicates Z: 10 8.650 1.562 0.453 0.771 1.000 0.333 N 1.000 10 residues pruned to eliminate duplicates Z: 6 3.274 1.613 0.308 0.815 1.000 0.600 CB 0.528 Z: 9 3.968 1.603 0.263 0.375 0.875 0.500 CB 0.906 15 residues pruned to eliminate duplicates Z: 7 4.866 1.606 1.028 0.586 0.833 0.333 CB 0.674 Z: 9 5.949 1.684 0.635 0.690 0.625 0.000 CB 1.027 16 residues pruned to eliminate duplicates 6 1.394 1.476 0.407 0.148 0.600 0.200 CB 0.772 ? Z: 8 2.991 1.504 0.301 0.478 0.571 0.143 N 1.033 129 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 11 D: 9 E: 6 F: 9 G: 6 H: 9 I: 15 J: 10 K: 9 L: 6 M: 25 CC for partial structure against native data = 18.47 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.419, Connect. = 0.633 for dens.mod. cycle 1 = 0.300, Contrast = 0.490, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 0.569, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.584, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.594, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.598, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.603, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.603, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 943 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 193 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 7.499 1.713 0.344 0.600 0.778 0.667 CB 1.269 B: 9 6.793 1.687 0.441 0.862 0.875 0.750 CB 0.829 C: 10 3.355 1.616 0.361 0.169 0.667 0.667 CB 1.140 D: 8 8.405 1.727 0.445 0.759 0.857 0.857 O 1.179 E: 7 5.819 1.692 0.290 0.703 0.833 0.833 O 1.085 F: 9 5.648 1.702 0.330 0.451 0.750 0.375 CB 1.236 G: 11 5.115 1.715 0.095 0.362 0.900 0.600 CB 1.110 H: 7 3.040 1.559 0.507 0.507 1.000 0.500 CB 0.524 I: 6 8.625 1.767 0.500 0.510 1.000 0.600 CB 1.440 J: 7 3.248 1.501 0.683 0.297 0.833 0.333 CB 0.790 K: 9 2.957 1.793 0.183 0.235 0.500 0.375 CB 1.340 L: 6 4.038 1.654 0.179 0.594 0.800 0.800 O 1.059 M: 8 3.336 1.677 -0.116 0.472 1.000 0.429 CB 0.875 N: 6 10.576 1.845 0.425 0.824 1.000 0.600 CB 1.359 O: 8 5.713 1.892 0.310 0.274 0.857 0.714 CB 1.313 9 residues pruned to eliminate duplicates P: 9 4.417 1.604 0.440 0.401 0.750 0.625 CB 1.000 Q: 9 7.586 1.638 0.655 0.904 0.875 0.875 CB 0.805 R: 6 2.635 1.643 0.226 0.406 0.800 0.400 CB 0.807 S: 7 3.195 1.759 -0.032 0.375 0.833 0.333 CB 1.051 T: 7 3.612 1.581 -0.012 0.699 1.000 0.500 CB 0.788 U: 10 7.263 1.810 0.166 0.455 0.889 0.778 CB 1.352 9 residues pruned to eliminate duplicates V: 6 6.893 1.737 0.668 0.672 0.800 0.600 CB 1.135 W: 7 2.152 1.672 0.249 0.239 0.667 0.333 O 0.854 7 residues pruned to eliminate duplicates X: 6 3.543 1.737 0.157 0.445 0.800 0.800 CB 1.043 6 residues pruned to eliminate duplicates Y: 8 4.154 1.823 0.187 0.379 0.857 0.571 CB 0.962 7 residues pruned to eliminate duplicates Z: 11 4.786 1.568 0.110 0.727 0.900 0.700 CB 0.787 Z: 6 3.714 1.709 0.208 0.781 1.000 0.800 CB 0.628 Z: 7 3.359 1.758 0.452 0.146 0.667 0.333 CB 1.246 Z: 6 4.406 1.877 0.482 0.538 0.800 0.600 CB 0.853 Z: 9 5.724 1.678 0.249 0.374 0.875 0.625 CB 1.263 7 residues pruned to eliminate duplicates Z: 6 2.914 1.747 0.072 0.492 1.000 0.400 CB 0.701 6 residues pruned to eliminate duplicates Z: 11 9.896 1.685 0.321 0.822 0.900 0.800 CB 1.182 11 residues pruned to eliminate duplicates Z: 6 2.711 1.448 0.638 0.288 0.600 0.200 O 1.081 Z: 12 4.793 1.666 0.241 0.212 0.818 0.545 CB 1.200 11 residues pruned to eliminate duplicates Z: 6 6.412 1.593 0.493 0.706 1.000 0.800 CB 0.999 5 residues pruned to eliminate duplicates Z: 17 5.853 1.707 0.450 0.262 0.750 0.250 CB 1.035 17 residues pruned to eliminate duplicates 6 1.893 1.563 0.465 0.376 0.400 0.200 N 1.055 ? Z: 6 5.541 1.829 0.283 0.733 0.800 0.600 CB 1.070 6 residues pruned to eliminate duplicates Z: 13 2.472 1.558 0.162 0.239 0.750 0.417 CB 0.711 6 1.239 1.271 0.747 0.374 0.400 0.400 CB 0.714 ? Z: 15 4.724 1.492 -0.015 0.461 0.857 0.571 CB 1.043 Z: 8 7.458 1.690 0.075 0.837 1.000 0.714 CB 1.160 7 residues pruned to eliminate duplicates Z: 8 3.193 1.707 0.099 0.213 0.714 0.286 CB 1.264 8 residues pruned to eliminate duplicates Z: 9 8.462 1.761 0.166 0.830 1.000 0.625 O 1.096 9 residues pruned to eliminate duplicates Z: 8 2.695 1.875 0.113 0.221 0.571 0.286 CB 1.186 Z: 9 4.614 1.744 0.009 0.372 1.000 0.625 CB 1.062 Z: 7 3.264 1.614 0.350 0.391 0.833 0.500 CB 0.824 Z: 11 7.542 1.715 0.427 0.468 0.900 0.500 CB 1.119 6 residues pruned to eliminate duplicates 8 1.726 1.202 0.689 0.408 0.857 0.571 N 0.413 ? 7 1.787 1.292 0.254 0.247 0.667 0.333 CB 0.905 ? Z: 8 3.360 1.766 0.266 0.359 0.571 0.286 CB 1.157 Z: 12 7.034 1.625 0.196 0.385 0.909 0.273 CB 1.357 17 residues pruned to eliminate duplicates Z: 9 5.683 1.570 0.330 0.707 0.750 0.750 O 1.063 8 residues pruned to eliminate duplicates Z: 10 2.972 1.469 0.238 0.315 0.778 0.333 CB 0.859 Z: 7 4.429 1.673 0.191 0.499 0.667 0.500 CB 1.362 Z: 7 10.067 1.882 0.195 0.860 1.000 0.833 CB 1.344 7 residues pruned to eliminate duplicates 7 1.336 1.225 0.666 0.465 0.833 0.500 CB 0.332 ? Z: 11 10.754 1.654 0.228 0.871 1.000 1.000 O 1.221 11 residues pruned to eliminate duplicates Z: 8 4.734 1.653 0.348 0.733 0.571 0.286 CB 1.140 8 residues pruned to eliminate duplicates Z: 9 3.200 1.516 0.331 0.384 0.875 0.250 CB 0.725 Using tripeptides from previous cycle as seeds Z: 8 3.832 1.902 0.374 0.340 0.571 0.143 CB 1.155 20 residues pruned to eliminate duplicates Z: 6 5.005 1.642 0.457 0.278 1.000 0.600 CA 1.203 7 residues pruned to eliminate duplicates Z: 8 6.067 1.730 0.446 0.489 0.714 0.429 CB 1.299 8 residues pruned to eliminate duplicates Z: 10 7.226 1.776 0.342 0.474 0.667 0.333 O 1.557 10 residues pruned to eliminate duplicates Z: 8 7.823 1.906 0.059 0.583 0.857 0.429 CB 1.579 8 residues pruned to eliminate duplicates Z: 6 5.593 1.934 0.206 0.470 0.800 0.200 CB 1.382 6 residues pruned to eliminate duplicates Z: 8 2.773 1.494 0.541 0.163 0.857 0.143 CB 0.801 Z: 6 3.084 1.309 0.340 0.491 1.000 0.400 O 0.794 6 residues pruned to eliminate duplicates Z: 11 6.428 1.675 0.150 0.520 0.800 0.600 N 1.293 9 residues pruned to eliminate duplicates Z: 7 7.993 1.834 -0.042 0.856 1.000 0.833 CB 1.370 7 residues pruned to eliminate duplicates Z: 7 6.772 1.751 0.267 0.632 1.000 0.500 N 1.100 6 residues pruned to eliminate duplicates Z: 7 9.555 1.849 0.356 0.847 1.000 0.667 CB 1.155 7 residues pruned to eliminate duplicates Z: 8 7.046 1.829 0.426 0.589 0.857 0.714 CB 1.094 8 residues pruned to eliminate duplicates Z: 10 8.876 1.697 0.312 0.869 1.000 0.667 CB 0.971 10 residues pruned to eliminate duplicates Z: 10 10.794 1.566 0.675 0.862 1.000 0.667 CB 1.007 9 residues pruned to eliminate duplicates Z: 9 7.394 1.769 0.367 0.808 0.750 0.500 CB 1.102 9 residues pruned to eliminate duplicates Z: 9 6.364 1.813 0.567 0.396 0.750 0.500 CB 1.179 9 residues pruned to eliminate duplicates Z: 8 6.857 1.620 0.325 0.606 1.000 0.857 CB 1.091 Z: 7 8.196 1.746 0.445 0.872 1.000 0.667 CB 0.966 4 residues pruned to eliminate duplicates Z: 7 4.792 1.596 0.555 0.850 0.833 0.833 CB 0.700 6 residues pruned to eliminate duplicates Z: 8 7.945 1.550 0.349 0.832 1.000 0.857 CB 1.078 8 residues pruned to eliminate duplicates Z: 14 6.382 1.775 0.258 0.550 0.846 0.615 CB 0.892 20 residues pruned to eliminate duplicates Z: 6 6.053 1.770 0.536 0.849 1.000 0.800 CB 0.738 6 residues pruned to eliminate duplicates Z: 8 9.334 1.651 0.424 0.864 1.000 0.714 CB 1.101 7 residues pruned to eliminate duplicates Z: 6 2.712 1.318 0.531 0.332 0.800 0.800 O 0.903 Z: 13 5.770 1.708 0.309 0.207 0.833 0.500 CB 1.265 28 residues pruned to eliminate duplicates Z: 6 2.995 1.618 0.204 0.351 0.800 0.400 CB 1.010 6 residues pruned to eliminate duplicates Z: 11 8.993 1.798 0.352 0.304 1.000 0.600 CB 1.455 12 residues pruned to eliminate duplicates Z: 6 4.144 1.442 0.780 0.132 1.000 0.200 N 1.143 6 residues pruned to eliminate duplicates Z: 12 4.883 1.679 0.053 0.288 0.909 0.727 CB 1.163 12 residues pruned to eliminate duplicates Z: 9 8.818 1.744 0.322 0.586 0.875 0.625 N 1.422 10 residues pruned to eliminate duplicates Z: 8 4.996 1.408 0.395 0.605 0.857 0.857 CB 1.015 8 residues pruned to eliminate duplicates Z: 10 8.704 1.683 0.431 0.524 0.778 0.667 O 1.513 10 residues pruned to eliminate duplicates Z: 12 7.790 1.776 0.413 0.482 0.727 0.636 CB 1.310 10 residues pruned to eliminate duplicates Z: 6 3.448 1.312 0.245 0.386 1.000 0.600 N 1.066 6 residues pruned to eliminate duplicates Z: 9 11.861 1.759 0.416 0.621 1.000 0.875 CB 1.502 11 residues pruned to eliminate duplicates Z: 9 3.440 1.627 0.336 0.231 0.625 0.375 O 1.224 Z: 11 4.414 1.706 0.742 0.139 0.600 0.200 CB 1.226 9 residues pruned to eliminate duplicates Z: 22 7.444 1.629 0.512 0.251 0.714 0.381 CB 1.230 35 residues pruned to eliminate duplicates Z: 18 3.986 1.561 0.342 0.305 0.588 0.176 CB 0.975 18 residues pruned to eliminate duplicates Z: 15 7.220 1.948 0.031 0.361 0.929 0.500 CB 1.203 9 residues pruned to eliminate duplicates Z: 6 5.110 1.977 0.094 0.605 0.800 0.800 CB 1.196 6 residues pruned to eliminate duplicates Z: 12 5.309 1.867 -0.056 0.413 0.818 0.455 CB 1.216 12 residues pruned to eliminate duplicates Z: 16 7.182 1.930 0.068 0.453 0.733 0.333 CB 1.287 11 residues pruned to eliminate duplicates Z: 7 8.777 2.061 0.029 0.557 1.000 0.667 CB 1.598 7 residues pruned to eliminate duplicates Z: 21 8.245 1.788 0.182 0.369 0.800 0.550 CB 1.255 17 residues pruned to eliminate duplicates Z: 19 8.656 1.873 0.367 0.325 0.778 0.167 CB 1.242 20 residues pruned to eliminate duplicates Z: 9 6.506 1.924 0.216 0.438 0.750 0.375 CB 1.397 9 residues pruned to eliminate duplicates Z: 13 7.941 1.902 0.278 0.356 0.833 0.333 CB 1.323 13 residues pruned to eliminate duplicates Z: 20 8.563 1.857 0.237 0.479 0.789 0.263 CB 1.106 20 residues pruned to eliminate duplicates Z: 11 5.582 1.652 0.174 0.547 0.800 0.400 CB 1.086 11 residues pruned to eliminate duplicates Z: 19 10.505 1.815 0.357 0.628 0.833 0.333 CB 1.070 26 residues pruned to eliminate duplicates Z: 8 4.618 1.687 0.186 0.768 0.857 0.571 O 0.802 8 residues pruned to eliminate duplicates Z: 17 9.322 1.879 0.114 0.613 0.938 0.438 CB 1.068 17 residues pruned to eliminate duplicates Z: 25 8.688 1.800 0.283 0.484 0.792 0.458 CB 0.986 25 residues pruned to eliminate duplicates Z: 20 8.905 1.860 0.264 0.613 0.737 0.316 CB 1.060 20 residues pruned to eliminate duplicates Z: 11 6.139 1.644 0.731 0.586 0.900 0.500 N 0.698 11 residues pruned to eliminate duplicates Z: 19 9.010 1.772 0.545 0.591 0.833 0.389 CB 0.854 19 residues pruned to eliminate duplicates Z: 20 13.396 1.815 0.453 0.675 0.842 0.474 CB 1.177 19 residues pruned to eliminate duplicates Z: 11 11.193 1.715 0.440 0.812 0.900 0.600 N 1.213 11 residues pruned to eliminate duplicates 139 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 6 D: 14 E: 8 F: 7 G: 11 H: 11 I: 13 J: 7 K: 20 L: 25 CC for partial structure against native data = 19.77 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.412, Connect. = 0.635 for dens.mod. cycle 1 = 0.300, Contrast = 0.481, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.565, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.581, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.590, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.596, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.597, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.597, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.597, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 970 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 191 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.268 1.765 0.329 0.654 1.000 0.667 CB 1.247 B: 8 10.997 1.830 0.182 0.848 1.000 1.000 O 1.425 C: 10 7.536 1.870 0.170 0.443 0.889 0.556 CB 1.370 D: 6 6.322 1.887 0.067 0.470 1.000 0.600 O 1.447 E: 15 5.896 1.546 0.352 0.360 0.786 0.429 CB 1.115 F: 9 2.776 1.610 0.255 0.284 0.500 0.500 CB 1.239 G: 8 4.770 1.527 0.668 0.404 0.714 0.429 CB 1.097 H: 6 5.182 1.805 0.287 0.731 0.800 0.800 CB 1.013 I: 7 3.179 1.620 0.078 0.348 0.667 0.667 CB 1.314 7 residues pruned to eliminate duplicates J: 9 5.572 1.809 -0.218 0.729 1.000 0.750 CB 1.133 K: 9 11.140 1.713 0.318 0.861 1.000 0.500 CB 1.282 7 residues pruned to eliminate duplicates L: 6 4.454 1.707 -0.072 0.463 1.000 0.600 N 1.305 6 residues pruned to eliminate duplicates M: 11 7.732 1.721 0.323 0.702 0.800 0.800 CB 1.116 7 residues pruned to eliminate duplicates N: 12 4.052 1.584 0.201 0.332 0.727 0.273 N 1.062 O: 11 6.281 1.794 0.073 0.418 0.900 0.800 CB 1.248 11 residues pruned to eliminate duplicates P: 7 2.837 1.598 0.170 0.488 0.667 0.500 CB 0.940 Q: 6 2.524 1.240 0.676 0.447 0.600 0.400 N 0.956 R: 6 4.827 1.707 0.227 0.592 1.000 0.800 N 0.944 S: 10 2.735 1.448 0.309 0.330 0.778 0.444 CB 0.746 T: 25 7.753 1.826 0.113 0.420 0.792 0.500 CB 1.069 U: 7 5.541 1.598 0.666 0.529 0.667 0.500 CB 1.239 V: 11 6.428 1.695 0.232 0.372 0.800 0.700 N 1.396 12 residues pruned to eliminate duplicates W: 6 3.894 1.661 0.476 0.319 1.000 0.400 CB 0.867 5 residues pruned to eliminate duplicates 8 1.630 1.301 0.254 0.172 0.571 0.143 N 0.983 ? X: 8 3.409 1.532 0.247 0.347 0.714 0.429 CB 1.115 Y: 6 5.430 1.765 0.226 0.842 1.000 0.800 CB 0.837 6 residues pruned to eliminate duplicates Z: 7 5.952 1.841 0.058 0.828 0.833 0.833 CB 1.127 Z: 8 8.576 1.713 0.451 0.892 1.000 0.714 CB 0.937 6 residues pruned to eliminate duplicates Z: 6 2.175 1.294 0.032 0.416 1.000 0.600 CB 0.795 Z: 6 2.952 1.618 -0.061 0.690 0.800 0.400 CB 0.913 Z: 9 7.344 1.709 0.160 0.839 0.875 0.875 O 1.118 9 residues pruned to eliminate duplicates Z: 7 4.159 1.511 0.558 0.445 0.833 0.667 CB 0.915 Z: 8 10.227 1.787 0.278 0.884 1.000 1.000 O 1.224 8 residues pruned to eliminate duplicates Z: 6 5.977 1.708 0.547 0.786 0.800 0.800 O 0.983 6 residues pruned to eliminate duplicates 7 1.416 1.424 0.272 0.309 0.500 0.333 CB 0.789 ? Z: 21 6.033 1.656 0.337 0.336 0.700 0.400 CB 1.040 21 residues pruned to eliminate duplicates Z: 8 2.099 1.555 0.333 0.084 0.714 0.286 CB 0.917 Z: 9 3.443 1.552 0.177 0.444 0.875 0.500 CB 0.807 Z: 6 4.008 1.698 0.311 0.296 0.800 0.600 CB 1.264 Z: 8 3.333 1.724 0.269 0.444 0.714 0.429 CB 0.854 7 residues pruned to eliminate duplicates Z: 7 3.710 1.713 0.645 0.217 0.667 0.500 CB 1.124 Z: 8 2.681 1.446 0.280 0.297 0.857 0.571 CB 0.802 Z: 9 3.378 1.411 0.097 0.356 0.875 0.250 CB 1.030 Z: 8 2.991 1.551 0.346 0.331 0.571 0.429 CB 1.141 Z: 11 6.630 1.540 0.350 0.532 0.800 0.600 N 1.221 11 residues pruned to eliminate duplicates Z: 8 5.234 1.860 0.113 0.464 0.857 0.571 CB 1.156 8 residues pruned to eliminate duplicates Z: 7 3.048 1.366 0.361 0.428 0.667 0.500 CB 1.082 Z: 10 4.435 1.342 0.724 0.393 0.778 0.333 N 0.920 Z: 10 6.504 1.697 0.275 0.855 0.889 0.778 CB 0.832 10 residues pruned to eliminate duplicates Z: 6 2.665 1.355 0.123 0.492 0.800 0.400 O 0.986 Z: 14 8.180 1.852 0.131 0.432 0.923 0.385 CB 1.259 30 residues pruned to eliminate duplicates Z: 6 7.965 1.806 0.511 0.543 1.000 0.200 O 1.251 9 residues pruned to eliminate duplicates 6 1.194 1.399 0.342 0.354 1.000 0.600 CB 0.333 ? Using tripeptides from previous cycle as seeds Z: 8 4.723 1.814 0.352 0.385 0.571 0.429 CB 1.440 9 residues pruned to eliminate duplicates Z: 7 6.657 1.562 0.248 0.578 1.000 0.500 CB 1.293 Z: 7 4.947 1.387 0.662 0.465 0.833 0.333 N 1.090 6 1.736 1.485 0.545 0.243 0.600 0.200 O 0.759 ? Z: 6 2.761 1.326 0.770 0.369 0.800 0.400 N 0.757 6 1.354 1.350 -0.008 0.245 0.600 0.600 N 1.012 ? Z: 9 9.175 1.749 0.001 0.875 1.000 0.875 O 1.348 9 residues pruned to eliminate duplicates Z: 7 6.458 1.810 0.284 0.480 0.833 0.667 O 1.389 7 residues pruned to eliminate duplicates Z: 9 4.539 1.636 0.315 0.434 0.750 0.500 N 1.065 9 residues pruned to eliminate duplicates Z: 9 6.648 1.694 0.381 0.521 0.875 0.750 N 1.125 9 residues pruned to eliminate duplicates Z: 7 6.744 1.748 0.443 0.833 1.000 0.500 CB 0.819 7 residues pruned to eliminate duplicates Z: 10 11.790 1.744 0.434 0.867 0.889 0.778 N 1.294 10 residues pruned to eliminate duplicates Z: 10 4.994 1.571 0.435 0.276 0.889 0.333 N 1.071 8 residues pruned to eliminate duplicates Z: 9 9.902 1.663 0.660 0.893 0.875 0.750 CB 1.040 9 residues pruned to eliminate duplicates Z: 6 4.097 1.503 0.394 0.777 0.600 0.400 CB 1.142 Z: 6 2.635 1.405 0.542 0.448 0.800 0.400 O 0.717 Z: 9 7.702 1.702 0.253 0.702 0.875 0.500 CB 1.214 3 residues pruned to eliminate duplicates Z: 7 4.936 1.668 0.185 0.864 0.833 0.667 CB 0.897 7 residues pruned to eliminate duplicates Z: 13 5.996 1.735 0.245 0.516 0.833 0.500 CB 0.946 13 residues pruned to eliminate duplicates Z: 13 6.947 1.751 0.201 0.530 1.000 0.667 CB 0.926 13 residues pruned to eliminate duplicates Z: 6 3.258 1.555 0.432 0.709 1.000 0.600 CB 0.541 5 residues pruned to eliminate duplicates Z: 8 7.947 1.557 0.410 0.870 1.000 0.714 CB 0.999 7 residues pruned to eliminate duplicates Z: 8 4.246 1.498 0.149 0.785 0.857 0.571 CB 0.846 9 residues pruned to eliminate duplicates Z: 8 7.469 1.556 0.367 0.882 1.000 1.000 CB 0.961 8 residues pruned to eliminate duplicates Z: 13 8.105 1.668 0.372 0.374 1.000 0.833 CB 1.170 16 residues pruned to eliminate duplicates Z: 7 2.733 1.374 0.332 0.316 0.667 0.667 N 1.121 7 residues pruned to eliminate duplicates Z: 10 7.434 1.778 0.301 0.361 1.000 0.778 N 1.244 10 residues pruned to eliminate duplicates Z: 10 9.853 1.863 0.238 0.457 1.000 0.556 CB 1.489 11 residues pruned to eliminate duplicates Z: 7 3.489 1.454 0.401 0.514 0.833 0.500 CB 0.828 7 residues pruned to eliminate duplicates Z: 14 4.757 1.707 0.132 0.364 0.692 0.154 CB 1.140 14 residues pruned to eliminate duplicates Z: 11 7.334 1.636 0.242 0.562 0.900 0.300 CB 1.193 9 residues pruned to eliminate duplicates Z: 6 4.000 1.788 0.319 0.268 1.000 0.400 CB 0.988 Z: 7 3.250 1.596 0.450 0.294 0.667 0.167 CB 1.084 2 residues pruned to eliminate duplicates Z: 6 3.454 1.337 0.465 0.257 1.000 0.400 CB 1.042 Z: 8 4.742 1.511 0.395 0.470 1.000 0.429 CB 0.876 Z: 6 3.888 1.667 0.092 0.446 0.800 0.400 CB 1.262 4 residues pruned to eliminate duplicates Z: 6 10.317 1.959 0.473 0.797 1.000 0.400 CB 1.232 7 residues pruned to eliminate duplicates Z: 7 7.859 1.904 0.428 0.632 1.000 0.500 CB 1.042 7 residues pruned to eliminate duplicates Z: 11 8.717 1.960 0.015 0.489 0.900 0.300 CB 1.557 11 residues pruned to eliminate duplicates Z: 14 9.408 1.818 0.319 0.580 0.769 0.308 N 1.311 14 residues pruned to eliminate duplicates Z: 15 7.274 1.955 0.158 0.401 0.786 0.214 CB 1.213 15 residues pruned to eliminate duplicates Z: 20 11.259 1.938 0.195 0.490 0.842 0.211 CB 1.337 23 residues pruned to eliminate duplicates Z: 12 8.459 1.743 0.214 0.797 0.818 0.636 CB 1.137 9 residues pruned to eliminate duplicates Z: 7 5.831 1.816 0.245 0.661 0.667 0.500 N 1.360 7 residues pruned to eliminate duplicates Z: 24 8.943 1.874 0.036 0.505 0.826 0.435 CB 1.158 24 residues pruned to eliminate duplicates Z: 14 6.954 1.925 0.178 0.428 0.692 0.231 N 1.324 14 residues pruned to eliminate duplicates Z: 23 9.576 1.893 0.224 0.492 0.818 0.364 CB 1.085 23 residues pruned to eliminate duplicates Z: 20 8.820 1.907 0.144 0.530 0.737 0.368 CB 1.222 20 residues pruned to eliminate duplicates Z: 25 10.711 1.805 0.216 0.435 0.792 0.333 CB 1.347 25 residues pruned to eliminate duplicates Z: 20 8.703 1.833 0.252 0.566 0.789 0.368 CB 1.033 20 residues pruned to eliminate duplicates Z: 8 8.857 1.831 0.240 0.814 1.000 0.857 CB 1.122 9 residues pruned to eliminate duplicates Z: 12 11.954 1.625 0.572 0.827 1.000 0.727 CB 1.063 11 residues pruned to eliminate duplicates Z: 10 9.659 1.640 0.804 0.750 0.889 0.778 N 0.979 10 residues pruned to eliminate duplicates 143 residues left after pruning, divided into chains as follows: A: 11 B: 8 C: 8 D: 7 E: 6 F: 8 G: 7 H: 12 I: 12 J: 12 K: 17 L: 7 M: 28 CC for partial structure against native data = 21.09 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.412, Connect. = 0.635 for dens.mod. cycle 1 = 0.300, Contrast = 0.480, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.563, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.578, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.587, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.591, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.594, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.596, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.596, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.597, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 979 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 193 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.733 1.564 -0.142 0.467 1.000 0.600 CB 1.286 B: 13 7.206 1.725 0.220 0.449 0.833 0.500 CB 1.250 C: 13 3.714 1.577 0.232 0.231 0.667 0.333 O 1.132 13 residues pruned to eliminate duplicates D: 11 5.323 1.665 0.366 0.671 0.700 0.400 CB 0.903 E: 10 7.137 1.602 0.409 0.772 0.889 0.556 N 0.932 11 residues pruned to eliminate duplicates F: 13 6.246 1.581 0.245 0.373 0.917 0.333 O 1.145 G: 6 2.312 1.755 -0.056 0.690 0.800 0.600 CB 0.656 H: 9 4.174 1.489 0.380 0.284 0.875 0.750 CB 1.047 I: 6 4.784 1.646 0.085 0.475 1.000 0.600 CB 1.228 J: 14 4.820 1.374 0.604 0.190 0.846 0.385 CB 1.038 K: 11 8.837 1.657 0.292 0.452 1.000 0.600 N 1.372 L: 9 8.016 1.703 0.134 0.840 1.000 0.625 O 1.095 M: 10 3.922 1.523 0.309 0.805 1.000 0.667 CB 0.502 N: 11 5.177 1.615 -0.039 0.499 0.900 0.400 N 1.172 O: 9 4.867 1.795 0.322 0.314 0.625 0.375 CB 1.424 P: 6 2.630 1.377 0.248 0.524 1.000 0.400 N 0.669 Q: 6 8.399 1.792 0.521 0.666 0.800 0.600 CB 1.478 R: 8 8.648 1.760 0.308 0.838 0.857 0.857 N 1.238 8 residues pruned to eliminate duplicates S: 8 2.451 1.571 0.078 0.307 0.571 0.286 CB 1.187 T: 13 6.894 1.827 0.051 0.706 0.917 0.583 CB 0.937 U: 9 3.401 1.792 0.451 0.250 0.625 0.250 CB 0.987 V: 7 5.731 1.783 0.367 0.278 1.000 0.500 N 1.233 7 1.657 1.546 0.099 0.248 0.500 0.500 CB 1.064 ? W: 6 5.333 1.423 0.638 0.582 0.800 0.800 N 1.182 X: 11 6.577 1.712 0.200 0.295 0.900 0.600 CB 1.415 11 residues pruned to eliminate duplicates Y: 6 2.742 1.608 0.222 0.459 0.800 0.800 CB 0.813 Z: 11 3.799 1.582 0.242 0.363 0.600 0.200 CB 1.181 6 residues pruned to eliminate duplicates Z: 6 2.863 1.619 0.057 0.398 1.000 0.600 CB 0.834 Z: 13 4.210 1.679 0.087 0.291 0.667 0.333 CB 1.263 13 residues pruned to eliminate duplicates Z: 7 7.739 1.520 0.552 0.816 1.000 1.000 CB 1.018 Z: 9 5.559 1.803 -0.099 0.514 0.875 0.625 CB 1.363 9 residues pruned to eliminate duplicates Z: 11 4.802 1.678 0.226 0.322 0.700 0.400 N 1.283 Z: 9 3.395 1.716 -0.006 0.305 0.750 0.375 CB 1.166 3 residues pruned to eliminate duplicates Z: 6 6.071 1.488 0.727 0.412 1.000 0.600 O 1.158 Z: 9 2.493 1.610 0.058 0.443 0.875 0.625 CB 0.627 Z: 10 3.482 1.577 0.134 0.247 0.667 0.333 N 1.304 10 residues pruned to eliminate duplicates Z: 8 8.711 1.663 0.290 0.892 1.000 0.857 CB 1.103 Z: 11 7.120 1.705 -0.004 0.832 0.900 0.900 CB 1.105 11 residues pruned to eliminate duplicates Z: 6 2.569 1.033 0.538 0.509 1.000 0.600 CB 0.717 Z: 7 2.868 1.440 0.043 0.474 0.833 0.333 CB 0.960 Z: 10 8.462 1.688 0.029 0.822 1.000 0.778 CB 1.229 21 residues pruned to eliminate duplicates 6 1.295 1.294 0.448 0.249 0.600 0.600 N 0.688 ? Z: 9 3.213 1.436 0.577 0.062 0.750 0.125 N 1.190 Z: 6 3.297 1.339 0.491 0.380 0.800 0.400 CB 1.049 Z: 12 5.833 1.712 0.170 0.387 0.818 0.455 CB 1.209 11 residues pruned to eliminate duplicates Z: 6 3.556 1.423 0.492 0.579 0.600 0.600 CB 1.157 Z: 9 12.774 1.763 0.405 0.910 1.000 0.875 CB 1.293 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 6.446 1.811 0.217 0.287 0.727 0.636 CB 1.541 12 residues pruned to eliminate duplicates Z: 13 4.936 1.589 0.158 0.331 0.833 0.417 CB 1.118 13 residues pruned to eliminate duplicates Z: 11 6.119 1.751 0.226 0.259 0.800 0.300 CB 1.486 11 residues pruned to eliminate duplicates Z: 12 6.471 1.733 0.062 0.395 0.818 0.545 CB 1.447 12 residues pruned to eliminate duplicates Z: 12 6.628 1.697 0.398 0.329 0.727 0.182 N 1.397 22 residues pruned to eliminate duplicates Z: 10 6.085 1.827 0.082 0.391 0.778 0.444 CB 1.481 10 residues pruned to eliminate duplicates Z: 10 6.804 1.845 0.258 0.350 0.778 0.444 CB 1.478 10 residues pruned to eliminate duplicates Z: 13 5.570 1.712 0.384 0.263 0.583 0.333 N 1.525 13 residues pruned to eliminate duplicates Z: 15 6.053 1.640 0.456 0.287 0.643 0.357 CB 1.340 12 residues pruned to eliminate duplicates Z: 8 4.197 1.792 0.112 0.376 0.857 0.286 CB 1.061 Z: 11 3.874 1.627 0.426 0.206 0.700 0.200 CB 1.068 8 residues pruned to eliminate duplicates Z: 7 3.531 1.457 0.173 0.388 1.000 0.500 CB 0.950 Z: 6 2.909 1.527 0.622 0.238 0.800 0.400 O 0.890 Z: 7 3.117 1.407 0.268 0.419 0.833 0.833 N 0.932 Z: 8 6.177 1.417 0.401 0.815 0.857 0.571 CB 1.043 Z: 6 5.098 1.629 -0.060 0.605 1.000 0.600 N 1.349 14 residues pruned to eliminate duplicates Z: 10 5.420 1.570 0.062 0.444 1.000 0.444 N 1.147 10 residues pruned to eliminate duplicates Z: 8 7.371 1.750 0.255 0.782 0.857 0.857 O 1.155 8 residues pruned to eliminate duplicates Z: 10 6.906 1.634 0.424 0.538 0.778 0.444 O 1.226 10 residues pruned to eliminate duplicates Z: 9 8.547 1.766 0.361 0.656 0.875 0.750 N 1.243 9 residues pruned to eliminate duplicates Z: 9 8.967 1.748 0.308 0.745 0.875 0.750 O 1.272 9 residues pruned to eliminate duplicates Z: 9 9.441 1.753 0.359 0.749 0.875 0.750 N 1.281 9 residues pruned to eliminate duplicates Z: 9 7.359 1.743 0.223 0.820 0.750 0.750 O 1.233 9 residues pruned to eliminate duplicates Z: 10 8.526 1.677 0.198 0.780 1.000 0.667 CB 1.105 10 residues pruned to eliminate duplicates Z: 12 8.188 1.700 0.304 0.562 0.818 0.273 O 1.282 8 residues pruned to eliminate duplicates Z: 11 10.901 1.695 0.416 0.756 1.000 0.600 CB 1.143 13 residues pruned to eliminate duplicates Z: 8 4.827 1.696 0.026 0.579 0.857 0.571 CB 1.134 Z: 10 6.839 1.534 0.397 0.567 0.889 0.333 O 1.121 8 residues pruned to eliminate duplicates Z: 7 9.085 1.629 0.519 0.809 1.000 0.667 CB 1.145 7 residues pruned to eliminate duplicates Z: 6 5.703 1.608 0.193 0.773 1.000 0.800 CB 1.044 6 residues pruned to eliminate duplicates Z: 9 7.697 1.773 0.333 0.633 0.750 0.750 CB 1.355 13 residues pruned to eliminate duplicates Z: 6 6.433 1.656 0.477 0.856 1.000 0.800 CB 0.867 6 residues pruned to eliminate duplicates Z: 8 7.364 1.826 0.386 0.362 0.857 0.714 O 1.488 8 residues pruned to eliminate duplicates Z: 6 3.542 1.726 0.264 0.281 0.800 0.800 CB 1.162 6 residues pruned to eliminate duplicates Z: 12 8.743 1.801 0.421 0.260 0.909 0.636 CB 1.491 11 residues pruned to eliminate duplicates Z: 6 2.887 1.530 0.190 0.471 0.800 0.800 O 0.912 6 residues pruned to eliminate duplicates Z: 11 7.894 1.778 0.393 0.336 0.900 0.700 N 1.339 11 residues pruned to eliminate duplicates Z: 13 10.160 1.754 0.419 0.375 0.917 0.583 CB 1.469 13 residues pruned to eliminate duplicates Z: 11 11.494 1.819 0.502 0.423 1.000 0.600 N 1.442 11 residues pruned to eliminate duplicates Z: 6 3.716 1.310 0.327 0.487 1.000 0.400 N 0.969 6 residues pruned to eliminate duplicates Z: 12 8.923 1.785 0.423 0.340 0.909 0.636 N 1.387 12 residues pruned to eliminate duplicates 6 1.737 1.778 0.020 0.100 0.600 0.200 CB 1.190 ? 6 1.708 1.767 0.196 0.100 0.600 0.400 CB 1.004 ? Z: 14 5.279 1.508 0.331 0.365 0.769 0.462 CB 1.096 14 residues pruned to eliminate duplicates Z: 22 5.068 1.683 0.129 0.238 0.810 0.286 CB 0.974 18 residues pruned to eliminate duplicates Z: 7 3.197 1.614 0.235 0.565 0.667 0.667 CB 0.922 Z: 7 5.284 1.629 0.614 0.359 0.833 0.500 CB 1.146 Z: 6 3.065 1.220 0.796 0.494 0.800 0.200 O 0.787 4 residues pruned to eliminate duplicates Z: 8 5.662 1.368 0.806 0.581 0.857 0.143 CB 0.935 Z: 6 2.613 1.621 0.102 0.369 0.800 0.400 CB 0.941 6 residues pruned to eliminate duplicates Z: 11 4.878 1.938 -0.207 0.469 0.800 0.600 CB 1.295 Z: 6 4.426 1.596 0.156 0.348 1.000 0.800 N 1.266 6 residues pruned to eliminate duplicates Z: 7 9.280 1.828 0.552 0.628 0.833 0.333 CB 1.421 6 residues pruned to eliminate duplicates Z: 8 8.141 1.867 0.329 0.483 0.857 0.286 CB 1.473 8 residues pruned to eliminate duplicates Z: 6 5.726 1.981 0.350 0.526 0.600 0.200 CB 1.555 6 residues pruned to eliminate duplicates Z: 14 4.541 1.888 0.154 0.255 0.615 0.154 CB 1.244 14 residues pruned to eliminate duplicates Z: 14 7.928 1.949 0.036 0.435 0.923 0.308 CB 1.262 10 residues pruned to eliminate duplicates Z: 19 8.955 1.851 0.342 0.412 0.778 0.333 CB 1.198 23 residues pruned to eliminate duplicates Z: 16 8.335 1.922 0.355 0.369 0.733 0.267 N 1.297 16 residues pruned to eliminate duplicates Z: 20 10.340 1.945 0.249 0.456 0.789 0.211 CB 1.293 23 residues pruned to eliminate duplicates Z: 7 2.891 1.781 -0.084 0.427 0.833 0.500 CB 0.937 7 residues pruned to eliminate duplicates Z: 20 6.950 1.883 0.095 0.408 0.684 0.316 CB 1.245 20 residues pruned to eliminate duplicates Z: 21 7.032 1.867 0.186 0.436 0.750 0.400 CB 1.011 21 residues pruned to eliminate duplicates Z: 18 8.264 1.751 0.197 0.525 0.765 0.176 CB 1.220 18 residues pruned to eliminate duplicates Z: 21 8.832 1.905 0.136 0.470 0.700 0.300 CB 1.343 21 residues pruned to eliminate duplicates Z: 24 11.545 1.913 0.181 0.498 0.826 0.391 CB 1.293 25 residues pruned to eliminate duplicates Z: 12 11.249 1.647 0.319 0.851 1.000 0.727 CB 1.156 11 residues pruned to eliminate duplicates Z: 8 10.128 1.841 0.253 0.829 1.000 1.000 CB 1.249 9 residues pruned to eliminate duplicates Z: 9 10.510 1.685 0.450 0.833 1.000 0.750 CB 1.141 8 residues pruned to eliminate duplicates Z: 11 9.724 1.775 0.534 0.749 0.800 0.400 CB 1.130 11 residues pruned to eliminate duplicates Z: 9 13.918 1.751 0.737 0.800 1.000 0.625 CB 1.244 9 residues pruned to eliminate duplicates 141 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 13 D: 14 E: 11 F: 7 G: 11 H: 10 I: 12 J: 9 K: 12 L: 29 CC for partial structure against native data = 19.70 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.422, Connect. = 0.638 for dens.mod. cycle 1 = 0.300, Contrast = 0.491, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.569, Connect. = 0.702 for dens.mod. cycle 3 = 0.300, Contrast = 0.583, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.591, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.597, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.597, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.598, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.597, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 982 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 193 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 9.170 1.744 0.341 0.319 0.833 0.375 CB 1.173 B: 7 2.738 1.677 0.044 0.340 0.833 0.500 CB 0.912 C: 7 3.296 1.481 0.439 0.345 0.833 0.500 CB 0.897 D: 10 4.271 1.488 0.172 0.360 0.889 0.667 CB 1.068 E: 6 4.258 1.747 0.115 0.473 1.000 0.600 CB 1.005 F: 10 2.918 1.541 -0.088 0.342 0.667 0.444 CB 1.233 6 1.350 1.632 0.039 0.249 0.600 0.200 N 0.792 ? G: 12 7.298 1.801 0.213 0.379 0.818 0.545 CB 1.401 H: 9 6.739 1.718 0.178 0.806 0.875 0.875 O 1.030 I: 6 5.667 1.672 0.250 0.428 1.000 0.800 CB 1.306 7 residues pruned to eliminate duplicates J: 6 6.170 1.832 0.170 0.783 0.800 0.800 O 1.255 K: 11 7.884 1.803 0.350 0.331 0.900 0.600 CB 1.370 12 residues pruned to eliminate duplicates L: 10 3.342 1.587 0.350 0.368 0.667 0.444 CB 0.898 M: 9 6.384 1.745 0.362 0.518 0.750 0.625 CB 1.244 N: 8 4.237 1.707 0.034 0.798 0.714 0.714 CB 0.979 8 residues pruned to eliminate duplicates O: 11 3.410 1.553 0.281 0.308 0.600 0.500 CB 1.118 P: 7 4.398 1.564 0.829 0.235 0.667 0.500 N 1.281 Q: 6 2.726 1.687 0.001 0.282 0.800 0.600 CB 1.155 R: 7 10.035 1.614 0.575 0.812 1.000 0.500 CB 1.229 S: 8 7.195 1.774 0.198 0.776 0.857 0.571 CB 1.170 9 residues pruned to eliminate duplicates T: 6 7.199 1.852 0.310 0.575 1.000 0.800 CB 1.234 7 residues pruned to eliminate duplicates U: 10 7.353 1.711 0.368 0.745 0.778 0.556 N 1.082 10 residues pruned to eliminate duplicates V: 6 2.707 1.828 -0.043 0.476 0.800 0.400 CB 0.886 7 residues pruned to eliminate duplicates W: 6 5.431 1.715 0.598 0.340 0.800 0.600 CB 1.319 6 residues pruned to eliminate duplicates X: 14 6.845 1.590 0.331 0.424 0.769 0.385 O 1.262 7 residues pruned to eliminate duplicates Y: 6 7.842 1.730 0.079 0.847 1.000 0.800 CB 1.395 6 residues pruned to eliminate duplicates Z: 10 4.600 1.614 0.485 0.236 0.778 0.333 CB 1.118 7 residues pruned to eliminate duplicates Z: 15 6.473 1.616 0.324 0.482 0.786 0.500 CB 1.048 16 residues pruned to eliminate duplicates Z: 11 10.446 1.630 0.298 0.852 0.900 0.800 CB 1.284 9 residues pruned to eliminate duplicates Z: 10 4.551 1.647 0.380 0.190 0.778 0.333 O 1.245 10 residues pruned to eliminate duplicates Z: 7 5.505 1.617 0.585 0.467 0.833 0.667 CB 1.088 Z: 6 6.096 1.530 0.214 0.783 1.000 0.800 CB 1.144 Z: 10 5.827 1.759 -0.036 0.407 1.000 0.778 O 1.262 10 residues pruned to eliminate duplicates Z: 7 4.197 1.826 -0.016 0.695 1.000 0.667 CB 0.798 Z: 10 6.990 1.657 0.277 0.689 0.778 0.667 CB 1.191 10 residues pruned to eliminate duplicates Z: 11 3.031 1.647 0.340 0.227 0.700 0.300 CB 0.853 Z: 7 3.235 1.328 0.564 0.366 0.667 0.500 O 1.102 Z: 7 2.458 1.337 0.127 0.441 0.833 0.333 N 0.849 Z: 8 7.675 1.556 0.359 0.802 1.000 0.714 O 1.054 8 residues pruned to eliminate duplicates Z: 8 3.995 1.628 0.248 0.382 0.857 0.571 CB 0.983 Z: 8 2.164 1.428 0.669 0.287 0.571 0.429 CB 0.764 8 residues pruned to eliminate duplicates Z: 9 5.972 1.613 0.357 0.419 0.750 0.250 O 1.400 11 residues pruned to eliminate duplicates Z: 11 4.926 1.681 0.267 0.290 0.700 0.400 O 1.322 11 residues pruned to eliminate duplicates Z: 13 5.071 1.729 -0.183 0.462 0.833 0.500 CB 1.292 12 residues pruned to eliminate duplicates 6 0.988 1.419 0.295 0.112 0.400 0.400 N 0.982 ? Z: 10 5.349 1.670 0.068 0.330 1.000 0.333 CB 1.204 Z: 9 3.886 1.361 0.563 0.406 1.000 0.625 CB 0.713 Z: 6 2.987 1.753 0.180 0.211 0.800 0.400 CB 1.136 6 residues pruned to eliminate duplicates Z: 7 3.406 1.342 0.813 0.401 0.667 0.500 CB 0.951 Z: 8 6.440 1.611 0.219 0.649 1.000 0.714 CB 1.079 8 residues pruned to eliminate duplicates Z: 10 6.122 1.759 0.082 0.477 0.889 0.667 CB 1.234 9 residues pruned to eliminate duplicates Z: 7 4.500 1.374 0.256 0.611 1.000 0.500 CB 0.958 Z: 12 3.433 1.479 0.466 0.198 0.636 0.182 N 1.075 Using tripeptides from previous cycle as seeds Z: 9 2.724 1.586 0.049 0.258 0.750 0.500 CB 1.018 9 residues pruned to eliminate duplicates Z: 6 4.507 1.593 0.165 0.553 0.800 0.800 CB 1.289 5 residues pruned to eliminate duplicates Z: 6 3.292 1.620 -0.080 0.351 0.800 0.400 N 1.451 6 residues pruned to eliminate duplicates Z: 14 6.798 1.756 -0.023 0.406 0.923 0.231 CB 1.315 15 residues pruned to eliminate duplicates 6 1.596 1.252 -0.402 0.645 1.000 0.400 O 0.833 ? Z: 6 3.964 1.444 0.831 0.392 0.800 0.400 N 0.939 Z: 12 3.851 1.679 0.291 0.241 0.636 0.273 CB 1.135 14 residues pruned to eliminate duplicates Z: 9 5.178 1.752 0.409 0.125 0.875 0.375 N 1.356 9 residues pruned to eliminate duplicates Z: 8 4.035 1.697 0.420 0.318 0.714 0.429 CB 1.084 Z: 6 4.133 1.458 0.116 0.480 1.000 0.800 CB 1.159 14 residues pruned to eliminate duplicates Z: 9 10.880 1.689 0.541 0.875 0.875 0.750 O 1.229 10 residues pruned to eliminate duplicates Z: 9 10.992 1.750 0.295 0.845 1.000 0.750 O 1.275 9 residues pruned to eliminate duplicates Z: 8 10.799 1.666 0.582 0.728 1.000 1.000 N 1.261 8 residues pruned to eliminate duplicates Z: 11 8.998 1.591 0.731 0.670 0.800 0.600 CB 1.104 11 residues pruned to eliminate duplicates Z: 10 7.866 1.535 0.540 0.742 0.889 0.444 N 1.004 9 residues pruned to eliminate duplicates Z: 9 11.675 1.646 0.469 0.848 1.000 0.750 CB 1.266 10 residues pruned to eliminate duplicates Z: 11 11.387 1.545 0.647 0.888 0.900 0.900 CB 1.133 9 residues pruned to eliminate duplicates Z: 10 11.572 1.692 0.552 0.832 0.889 0.556 N 1.241 10 residues pruned to eliminate duplicates Z: 12 9.341 1.586 0.435 0.704 0.909 0.636 CB 1.130 10 residues pruned to eliminate duplicates Z: 8 5.866 1.662 0.427 0.687 0.857 0.714 N 0.918 Z: 7 8.476 1.664 0.229 0.825 1.000 0.667 N 1.276 8 residues pruned to eliminate duplicates Z: 7 10.431 1.706 0.582 0.796 1.000 0.667 CB 1.218 6 residues pruned to eliminate duplicates Z: 8 10.791 1.734 0.298 0.849 1.000 0.857 N 1.343 8 residues pruned to eliminate duplicates Z: 7 8.360 1.731 0.404 0.848 0.833 0.833 CB 1.250 7 residues pruned to eliminate duplicates Z: 8 6.539 1.817 0.113 0.442 1.000 0.714 O 1.297 8 residues pruned to eliminate duplicates Z: 7 2.127 1.641 0.096 0.194 0.667 0.500 CB 1.043 7 residues pruned to eliminate duplicates Z: 12 5.406 1.786 0.290 0.226 0.727 0.636 CB 1.340 12 residues pruned to eliminate duplicates Z: 12 6.776 1.822 0.259 0.280 0.818 0.636 CB 1.396 12 residues pruned to eliminate duplicates Z: 10 7.656 1.883 0.342 0.303 0.889 0.778 CB 1.415 10 residues pruned to eliminate duplicates Z: 11 9.539 1.778 0.534 0.329 1.000 0.500 O 1.334 11 residues pruned to eliminate duplicates Z: 11 8.418 1.834 0.349 0.328 0.900 0.700 CB 1.445 11 residues pruned to eliminate duplicates Z: 6 4.607 1.436 0.500 0.482 0.800 0.200 N 1.217 Z: 10 4.110 1.667 0.208 0.168 0.778 0.111 CB 1.310 5 residues pruned to eliminate duplicates Z: 9 7.303 1.771 0.192 0.386 1.000 0.375 O 1.381 11 residues pruned to eliminate duplicates Z: 10 5.569 1.689 0.521 0.293 0.778 0.556 CB 1.172 10 residues pruned to eliminate duplicates Z: 9 4.736 1.733 0.587 0.256 0.875 0.375 CB 0.920 9 residues pruned to eliminate duplicates Z: 8 3.538 1.746 0.285 0.244 0.714 0.286 CB 1.121 8 residues pruned to eliminate duplicates Z: 18 4.651 1.520 0.378 0.188 0.706 0.235 O 1.109 Z: 8 2.037 1.361 0.607 0.371 0.714 0.714 CB 0.566 6 residues pruned to eliminate duplicates Z: 7 3.366 1.473 0.259 0.275 1.000 0.667 CB 0.956 7 residues pruned to eliminate duplicates Z: 7 3.714 1.468 0.325 0.490 1.000 0.833 CB 0.787 6 residues pruned to eliminate duplicates 6 1.757 1.462 0.381 0.341 0.600 0.200 CB 0.771 ? Z: 8 4.969 1.525 0.566 0.251 1.000 0.143 CB 1.047 7 residues pruned to eliminate duplicates Z: 6 3.635 1.371 0.469 0.410 0.800 0.200 CA 1.109 Z: 7 3.430 1.418 0.631 0.626 0.833 0.167 CB 0.645 7 residues pruned to eliminate duplicates Z: 6 2.278 1.417 -0.107 0.699 0.800 0.400 CB 0.839 6 residues pruned to eliminate duplicates Z: 17 8.592 1.811 0.343 0.416 0.938 0.438 CB 1.029 Z: 16 5.361 1.878 0.198 0.289 0.733 0.533 CB 1.063 14 residues pruned to eliminate duplicates Z: 7 5.523 1.912 0.444 0.597 0.833 0.500 CB 0.893 16 residues pruned to eliminate duplicates Z: 17 7.213 1.902 0.027 0.445 0.812 0.375 CB 1.202 17 residues pruned to eliminate duplicates Z: 15 9.686 1.981 0.160 0.451 0.857 0.500 CB 1.382 15 residues pruned to eliminate duplicates Z: 7 4.634 2.008 0.228 0.524 0.667 0.667 CB 1.123 7 residues pruned to eliminate duplicates Z: 14 7.713 1.967 0.204 0.417 0.846 0.462 CB 1.165 Z: 7 9.655 1.957 0.334 0.679 1.000 0.667 CB 1.280 7 residues pruned to eliminate duplicates Z: 17 10.924 1.905 0.487 0.360 0.812 0.250 N 1.379 17 residues pruned to eliminate duplicates Z: 22 10.452 1.844 0.536 0.429 0.667 0.286 CB 1.300 22 residues pruned to eliminate duplicates Z: 22 11.798 1.873 0.353 0.479 0.810 0.286 CB 1.283 22 residues pruned to eliminate duplicates Z: 19 9.875 1.900 0.408 0.512 0.722 0.222 CB 1.190 19 residues pruned to eliminate duplicates Z: 18 7.437 1.848 0.435 0.379 0.706 0.294 CB 1.097 32 residues pruned to eliminate duplicates Z: 14 8.674 1.769 0.585 0.343 0.846 0.154 CB 1.203 37 residues pruned to eliminate duplicates Z: 8 9.790 1.884 0.328 0.706 0.857 0.714 O 1.431 9 residues pruned to eliminate duplicates Z: 10 12.566 1.731 0.385 0.868 1.000 0.889 O 1.277 10 residues pruned to eliminate duplicates Z: 9 6.576 1.726 0.145 0.679 0.875 0.500 CB 1.140 7 residues pruned to eliminate duplicates Z: 9 10.133 1.740 0.157 0.855 1.000 0.875 N 1.312 9 residues pruned to eliminate duplicates Z: 11 10.366 1.735 0.415 0.811 0.900 0.600 N 1.132 11 residues pruned to eliminate duplicates Z: 25 12.114 1.789 0.405 0.544 0.792 0.583 CB 1.190 25 residues pruned to eliminate duplicates 115 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 9 D: 15 E: 10 F: 12 G: 8 H: 11 I: 7 J: 29 CC for partial structure against native data = 16.90 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.416, Connect. = 0.629 for dens.mod. cycle 1 = 0.300, Contrast = 0.484, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.564, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.578, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.587, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.590, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.593, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.593, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.594, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 949 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 193 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 3.617 1.561 0.420 0.251 0.800 0.300 CB 0.859 B: 9 4.459 1.624 0.399 0.264 0.750 0.625 CB 1.210 11 residues pruned to eliminate duplicates C: 10 8.880 1.766 0.350 0.804 0.778 0.778 CB 1.224 D: 7 6.279 1.637 0.431 0.678 0.833 0.500 O 1.115 E: 10 13.295 1.809 0.377 0.822 1.000 0.778 O 1.346 9 residues pruned to eliminate duplicates F: 6 3.599 1.719 -0.048 0.519 0.800 0.600 CB 1.207 G: 8 11.612 1.779 0.457 0.902 1.000 1.000 N 1.208 H: 14 5.577 1.699 0.192 0.450 0.923 0.615 CB 0.871 6 residues pruned to eliminate duplicates I: 18 10.511 1.828 0.209 0.508 0.941 0.471 CB 1.215 9 residues pruned to eliminate duplicates J: 7 3.583 1.810 0.127 0.546 0.667 0.500 CB 1.028 K: 10 4.200 1.637 0.404 0.258 0.778 0.333 CB 1.033 L: 7 3.084 1.552 0.402 0.375 0.667 0.500 CB 0.992 M: 11 9.441 1.887 0.299 0.457 1.000 0.800 CB 1.274 N: 6 5.535 1.866 0.230 0.797 0.800 0.800 CB 1.039 6 residues pruned to eliminate duplicates O: 9 7.383 1.617 0.224 0.869 1.000 0.625 O 0.964 9 residues pruned to eliminate duplicates P: 8 5.075 1.752 -0.036 0.752 0.857 0.429 CB 1.058 Q: 16 4.901 1.489 0.346 0.202 0.733 0.467 N 1.227 6 1.752 1.862 0.082 0.100 0.600 0.200 N 1.080 ? R: 8 2.901 1.708 -0.004 0.433 0.571 0.571 CB 1.209 S: 6 4.509 1.656 0.240 0.428 0.800 0.800 CB 1.324 T: 19 10.284 1.797 0.277 0.468 0.889 0.500 CB 1.228 25 residues pruned to eliminate duplicates U: 7 2.906 1.501 -0.042 0.344 1.000 0.500 CB 0.978 V: 9 8.990 1.628 0.464 0.570 1.000 0.500 CB 1.246 W: 8 3.796 1.330 0.432 0.441 0.714 0.429 O 1.121 X: 11 2.133 1.764 0.161 0.225 0.400 0.300 O 1.136 11 residues pruned to eliminate duplicates Y: 8 3.646 1.586 0.013 0.447 0.714 0.286 CB 1.268 5 residues pruned to eliminate duplicates Z: 11 2.699 1.503 0.529 0.221 0.700 0.400 CB 0.736 Z: 7 2.876 1.443 0.585 0.266 0.667 0.500 CB 1.005 Z: 9 3.671 1.675 0.053 0.578 0.875 0.625 CB 0.780 Z: 6 6.284 1.466 0.646 0.396 1.000 0.800 O 1.300 Z: 7 10.291 1.644 0.594 0.840 1.000 0.667 N 1.196 Z: 8 3.841 1.563 0.306 0.311 0.857 0.429 CB 1.023 Z: 9 9.481 1.523 0.445 0.906 1.000 0.875 CB 1.084 9 residues pruned to eliminate duplicates 8 1.599 1.401 -0.021 0.306 0.714 0.429 CB 0.765 ? 6 1.800 1.414 0.740 0.243 0.600 0.200 CB 0.733 ? Z: 8 3.318 1.489 0.369 0.234 0.714 0.286 O 1.174 Z: 6 2.704 1.524 0.414 0.817 1.000 1.000 CB 0.426 6 1.392 1.034 0.284 0.630 0.800 0.400 N 0.518 ? Z: 11 3.550 1.501 0.030 0.297 0.800 0.500 CB 1.139 6 1.736 1.455 0.259 0.296 0.600 0.400 CB 0.887 ? Z: 7 3.724 1.598 0.460 0.787 0.667 0.667 CB 0.760 Z: 10 6.922 1.454 0.438 0.592 1.000 0.444 CB 1.010 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.502 1.420 0.131 0.419 0.833 0.833 CB 1.162 Z: 9 5.539 1.598 0.478 0.313 1.000 0.625 CB 1.020 16 residues pruned to eliminate duplicates Z: 6 2.693 1.814 0.098 0.460 0.800 0.600 CB 0.788 6 residues pruned to eliminate duplicates Z: 14 5.457 1.522 0.145 0.452 1.000 0.308 CB 0.912 9 residues pruned to eliminate duplicates Z: 7 6.619 1.830 0.290 0.534 0.833 0.333 CB 1.330 6 residues pruned to eliminate duplicates Z: 10 7.878 1.785 0.165 0.557 1.000 0.333 CB 1.195 16 residues pruned to eliminate duplicates Z: 13 8.260 1.825 0.013 0.438 0.917 0.500 CB 1.501 8 residues pruned to eliminate duplicates Z: 8 6.953 1.827 0.104 0.367 1.000 0.429 CB 1.503 8 residues pruned to eliminate duplicates Z: 14 8.183 1.831 0.128 0.442 0.846 0.462 CB 1.379 14 residues pruned to eliminate duplicates Z: 15 8.421 1.707 0.184 0.473 0.857 0.500 CB 1.336 13 residues pruned to eliminate duplicates Z: 6 3.681 1.282 0.203 0.460 1.000 0.600 O 1.112 6 residues pruned to eliminate duplicates Z: 6 7.092 1.776 0.421 0.680 1.000 0.600 CB 1.065 7 residues pruned to eliminate duplicates Z: 16 5.733 1.605 0.412 0.147 0.800 0.400 CB 1.263 Z: 7 3.290 1.783 -0.059 0.266 0.833 0.333 CB 1.255 7 residues pruned to eliminate duplicates Z: 9 5.995 1.614 0.430 0.422 0.750 0.375 CB 1.328 22 residues pruned to eliminate duplicates Z: 6 2.410 1.505 0.313 0.294 0.800 0.200 O 0.859 6 residues pruned to eliminate duplicates Z: 8 6.233 1.832 0.494 0.223 0.857 0.286 CB 1.390 10 residues pruned to eliminate duplicates Z: 12 10.407 1.627 0.467 0.624 0.909 0.455 CB 1.287 10 residues pruned to eliminate duplicates Z: 10 10.122 1.737 0.391 0.766 0.889 0.667 N 1.240 10 residues pruned to eliminate duplicates Z: 9 10.512 1.777 0.376 0.802 0.875 0.750 O 1.334 8 residues pruned to eliminate duplicates Z: 10 9.640 1.706 0.344 0.809 0.889 0.667 O 1.204 10 residues pruned to eliminate duplicates Z: 10 6.208 1.548 0.653 0.662 0.889 0.667 N 0.783 10 residues pruned to eliminate duplicates Z: 9 9.576 1.576 0.714 0.752 1.000 1.000 N 1.002 9 residues pruned to eliminate duplicates Z: 6 4.402 1.699 0.136 0.550 0.800 0.400 O 1.214 6 residues pruned to eliminate duplicates Z: 12 12.488 1.591 0.489 0.848 1.000 0.727 O 1.179 11 residues pruned to eliminate duplicates Z: 6 4.197 1.667 0.327 0.468 0.800 0.400 CB 1.095 6 residues pruned to eliminate duplicates Z: 12 10.281 1.673 0.313 0.734 0.909 0.636 N 1.257 12 residues pruned to eliminate duplicates Z: 8 10.278 1.717 0.371 0.828 1.000 0.714 CB 1.242 8 residues pruned to eliminate duplicates Z: 7 8.883 1.734 0.212 0.844 1.000 0.667 CB 1.284 7 residues pruned to eliminate duplicates Z: 9 4.179 1.672 0.256 0.646 0.875 0.625 CB 0.702 Z: 12 8.478 1.650 0.371 0.694 0.909 0.455 CB 1.041 20 residues pruned to eliminate duplicates Z: 6 8.941 1.695 0.534 0.839 1.000 0.800 CB 1.148 6 residues pruned to eliminate duplicates Z: 7 4.685 1.680 0.249 0.552 0.833 0.500 CB 1.040 Z: 6 4.681 1.805 0.247 0.329 0.800 0.600 O 1.403 6 residues pruned to eliminate duplicates Z: 9 6.975 1.976 0.005 0.391 1.000 1.000 CB 1.393 9 residues pruned to eliminate duplicates Z: 11 9.351 1.937 0.358 0.348 0.900 0.800 CB 1.473 18 residues pruned to eliminate duplicates Z: 6 4.618 1.537 0.255 0.410 1.000 0.600 CB 1.176 6 residues pruned to eliminate duplicates Z: 12 10.071 1.798 0.439 0.381 0.909 0.818 CB 1.467 12 residues pruned to eliminate duplicates Z: 11 10.877 1.903 0.395 0.446 1.000 0.800 CB 1.369 11 residues pruned to eliminate duplicates Z: 6 4.285 1.395 0.299 0.550 1.000 0.600 N 1.008 Z: 6 2.621 1.550 0.347 0.299 0.800 0.400 O 0.878 6 residues pruned to eliminate duplicates Z: 6 2.861 1.777 0.093 0.247 0.800 0.200 CB 1.102 5 residues pruned to eliminate duplicates Z: 7 4.592 1.605 0.079 0.489 1.000 0.833 O 1.095 Z: 7 5.736 1.739 0.253 0.479 1.000 0.167 CB 1.098 Z: 6 5.676 1.759 0.215 0.609 0.800 0.400 N 1.338 6 residues pruned to eliminate duplicates Z: 7 5.967 1.950 0.184 0.669 0.833 0.667 CB 1.083 Z: 7 8.484 1.695 0.610 0.704 0.833 0.500 CB 1.265 7 residues pruned to eliminate duplicates 6 1.500 1.369 0.781 0.430 0.600 0.200 CB 0.493 ? Z: 8 5.424 1.950 0.473 0.428 0.571 0.429 N 1.345 8 residues pruned to eliminate duplicates Z: 8 3.941 1.994 0.223 0.306 0.571 0.143 N 1.326 8 residues pruned to eliminate duplicates Z: 18 7.831 1.952 0.196 0.487 0.824 0.529 CB 1.001 24 residues pruned to eliminate duplicates Z: 17 8.696 1.981 0.200 0.511 0.812 0.188 CB 1.113 17 residues pruned to eliminate duplicates Z: 22 6.742 1.913 0.290 0.343 0.667 0.238 CB 1.061 20 residues pruned to eliminate duplicates Z: 15 7.754 1.977 0.179 0.423 0.714 0.286 CB 1.349 15 residues pruned to eliminate duplicates Z: 17 9.187 1.944 0.248 0.479 0.750 0.438 CB 1.289 24 residues pruned to eliminate duplicates Z: 9 9.635 1.786 0.174 0.848 1.000 0.875 CB 1.205 9 residues pruned to eliminate duplicates Z: 9 9.713 1.937 0.360 0.706 0.750 0.625 N 1.441 9 residues pruned to eliminate duplicates Z: 11 5.908 1.828 0.442 0.446 0.600 0.400 N 1.249 11 residues pruned to eliminate duplicates Z: 21 7.309 1.962 0.136 0.481 0.800 0.400 CB 0.935 21 residues pruned to eliminate duplicates Z: 8 7.799 1.864 -0.013 0.818 1.000 0.714 CB 1.216 8 residues pruned to eliminate duplicates 144 residues left after pruning, divided into chains as follows: A: 16 B: 9 C: 6 D: 9 E: 12 F: 15 G: 16 H: 12 I: 13 J: 11 K: 25 CC for partial structure against native data = 21.63 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.412, Connect. = 0.637 for dens.mod. cycle 1 = 0.300, Contrast = 0.480, Connect. = 0.663 for dens.mod. cycle 2 = 0.300, Contrast = 0.561, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.573, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.581, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.584, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.587, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.588, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.590, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.590, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 979 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 192 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.331 1.858 0.265 0.424 0.800 0.800 CB 1.373 B: 9 6.093 1.696 0.049 0.555 1.000 0.625 CB 1.147 C: 9 3.397 1.398 0.419 0.644 0.625 0.375 CB 0.847 D: 10 7.098 1.656 0.522 0.666 0.667 0.667 CB 1.207 E: 7 4.431 1.871 0.067 0.576 0.833 0.667 CB 1.011 F: 9 2.734 1.705 0.445 0.238 0.500 0.500 CB 1.062 G: 20 6.984 1.569 0.143 0.409 0.842 0.316 CB 1.166 H: 6 5.163 1.533 0.637 0.433 0.800 0.800 N 1.232 I: 9 3.614 1.758 0.230 0.280 0.750 0.500 CB 1.010 J: 6 4.224 1.703 0.426 0.507 0.600 0.400 O 1.287 6 residues pruned to eliminate duplicates K: 6 4.803 1.690 0.266 0.755 0.800 0.600 CB 0.999 L: 9 8.668 1.751 0.024 0.864 1.000 0.875 O 1.253 10 residues pruned to eliminate duplicates M: 8 6.173 1.668 0.415 0.840 1.000 1.000 CB 0.738 N: 10 4.233 1.690 0.141 0.480 0.889 0.444 CB 0.840 O: 6 4.965 1.889 0.143 0.764 0.800 0.400 CB 1.017 6 residues pruned to eliminate duplicates P: 6 2.952 1.621 0.335 0.742 1.000 0.600 CB 0.491 6 residues pruned to eliminate duplicates Q: 12 8.158 1.796 0.256 0.414 0.909 0.636 CB 1.313 R: 10 7.309 1.713 0.260 0.415 0.889 0.444 CB 1.388 S: 11 7.519 1.809 0.705 0.577 0.700 0.700 CB 1.022 T: 9 5.151 1.495 0.703 0.372 0.875 0.625 CB 0.938 U: 9 4.616 1.721 0.281 0.281 0.750 0.375 N 1.263 10 residues pruned to eliminate duplicates V: 8 4.704 1.609 0.380 0.269 1.000 0.286 CB 1.040 7 1.655 1.377 0.393 0.243 0.667 0.333 N 0.711 ? W: 8 5.076 1.660 0.587 0.716 0.857 0.571 CB 0.699 X: 7 3.389 1.410 0.142 0.495 0.833 0.333 CB 1.036 Y: 13 5.641 1.788 0.150 0.349 0.750 0.250 CB 1.244 15 residues pruned to eliminate duplicates Z: 8 4.048 1.599 0.188 0.381 1.000 0.571 CB 0.914 Z: 8 2.932 1.331 0.458 0.349 0.857 0.571 CB 0.785 Z: 6 2.523 1.667 0.206 0.862 1.000 1.000 CB 0.412 6 residues pruned to eliminate duplicates Z: 7 4.970 1.598 0.177 0.559 0.833 0.833 CB 1.221 Z: 9 3.914 1.580 0.345 0.296 0.750 0.375 N 1.091 Z: 9 2.823 1.436 0.074 0.302 0.750 0.375 CB 1.075 Z: 17 9.283 1.777 0.471 0.421 0.875 0.625 CB 1.101 Z: 8 2.557 1.375 0.349 0.504 0.571 0.429 N 0.908 8 residues pruned to eliminate duplicates Z: 9 7.128 1.575 0.550 0.779 0.875 0.750 CB 0.923 9 residues pruned to eliminate duplicates 6 1.720 1.486 -0.144 0.355 0.800 0.600 N 0.884 ? Z: 8 2.135 1.685 0.022 0.222 1.000 0.286 CB 0.649 5 residues pruned to eliminate duplicates Z: 8 4.935 1.818 0.063 0.219 1.000 0.571 CB 1.341 10 residues pruned to eliminate duplicates Z: 7 3.158 1.420 0.375 0.440 0.667 0.500 N 1.054 Z: 10 3.121 1.435 0.067 0.395 0.667 0.556 CB 1.139 Z: 11 5.269 1.799 -0.043 0.455 1.000 0.500 CB 1.013 Z: 8 3.538 1.658 0.307 0.782 0.857 0.571 CB 0.561 8 residues pruned to eliminate duplicates Z: 6 2.990 1.683 0.254 0.236 0.800 0.600 CB 1.076 4 residues pruned to eliminate duplicates 6 1.827 1.366 0.569 0.169 0.600 0.400 CB 0.949 ? Z: 18 5.052 1.697 0.187 0.218 0.706 0.412 CB 1.199 13 residues pruned to eliminate duplicates Z: 11 4.152 1.582 0.057 0.453 0.900 0.600 CB 0.916 Z: 12 6.771 1.572 0.318 0.410 0.818 0.636 N 1.324 7 residues pruned to eliminate duplicates 6 1.751 1.404 0.280 0.300 0.600 0.400 CB 0.908 ? Z: 6 3.030 1.601 0.047 0.260 0.800 0.600 CB 1.328 Using tripeptides from previous cycle as seeds Z: 8 2.548 1.423 0.139 0.125 0.857 0.286 N 1.108 6 residues pruned to eliminate duplicates Z: 6 3.496 1.391 0.544 0.295 0.800 0.400 CB 1.144 Z: 8 6.506 1.713 0.418 0.595 0.857 0.571 CB 1.079 7 residues pruned to eliminate duplicates Z: 9 5.125 1.758 0.181 0.382 0.750 0.250 N 1.319 9 residues pruned to eliminate duplicates Z: 11 6.027 1.816 0.079 0.375 0.800 0.400 CB 1.390 11 residues pruned to eliminate duplicates Z: 13 8.311 1.702 0.262 0.441 0.917 0.417 N 1.296 13 residues pruned to eliminate duplicates Z: 13 5.825 1.797 0.169 0.354 0.750 0.417 CB 1.251 13 residues pruned to eliminate duplicates Z: 13 5.398 1.792 0.136 0.341 0.667 0.417 CB 1.365 13 residues pruned to eliminate duplicates Z: 17 7.063 1.744 0.152 0.420 0.875 0.500 CB 1.092 17 residues pruned to eliminate duplicates Z: 13 6.788 1.811 0.249 0.459 0.750 0.417 CB 1.204 13 residues pruned to eliminate duplicates Z: 11 6.444 1.743 0.332 0.331 0.800 0.500 CB 1.320 11 residues pruned to eliminate duplicates Z: 11 9.549 1.855 0.354 0.475 0.900 0.500 CB 1.371 16 residues pruned to eliminate duplicates Z: 10 6.284 1.815 0.217 0.440 0.889 0.556 CB 1.135 10 residues pruned to eliminate duplicates Z: 12 4.493 1.713 -0.047 0.222 0.909 0.545 CB 1.264 12 residues pruned to eliminate duplicates Z: 13 6.525 1.738 0.130 0.174 1.000 0.500 CB 1.423 12 residues pruned to eliminate duplicates Z: 7 7.126 1.583 0.460 0.455 1.000 0.667 N 1.319 8 residues pruned to eliminate duplicates Z: 6 3.711 1.626 0.670 0.214 0.800 0.400 O 1.070 6 residues pruned to eliminate duplicates Z: 11 6.846 1.718 0.336 0.289 0.900 0.500 O 1.328 11 residues pruned to eliminate duplicates Z: 6 5.464 1.627 0.240 0.738 0.800 0.600 N 1.223 6 residues pruned to eliminate duplicates Z: 8 4.533 1.541 0.320 0.504 0.857 0.286 N 0.978 8 residues pruned to eliminate duplicates Z: 8 6.821 1.776 0.129 0.734 0.857 0.714 N 1.216 9 residues pruned to eliminate duplicates Z: 10 10.139 1.742 0.111 0.901 1.000 0.889 O 1.246 8 residues pruned to eliminate duplicates Z: 11 12.157 1.695 0.390 0.900 1.000 0.900 CB 1.166 10 residues pruned to eliminate duplicates Z: 11 9.982 1.569 0.401 0.868 0.900 0.800 O 1.167 11 residues pruned to eliminate duplicates Z: 12 11.198 1.638 0.363 0.732 1.000 0.727 O 1.228 12 residues pruned to eliminate duplicates Z: 13 7.546 1.673 0.057 0.712 0.833 0.500 CB 1.218 13 residues pruned to eliminate duplicates Z: 10 7.302 1.772 0.178 0.666 0.778 0.444 N 1.284 10 residues pruned to eliminate duplicates Z: 8 3.261 1.647 0.082 0.487 0.714 0.286 CB 0.981 8 residues pruned to eliminate duplicates Z: 7 3.973 1.576 -0.017 0.566 1.000 0.333 O 0.982 6 residues pruned to eliminate duplicates Z: 11 7.383 1.616 0.167 0.680 0.900 0.500 CB 1.165 6 1.556 1.698 0.228 0.461 0.800 0.600 CB 0.434 ? Z: 6 3.360 1.482 0.097 0.838 0.800 0.400 CB 0.863 6 residues pruned to eliminate duplicates Z: 6 4.204 1.629 0.121 0.648 0.800 0.400 CB 1.121 6 residues pruned to eliminate duplicates Z: 12 6.201 1.647 0.222 0.571 0.818 0.455 N 1.060 22 residues pruned to eliminate duplicates Z: 6 8.912 1.645 0.660 0.847 1.000 0.800 CB 1.083 6 residues pruned to eliminate duplicates Z: 6 6.968 1.676 0.511 0.579 1.000 0.800 N 1.140 Z: 12 9.122 1.774 0.441 0.376 0.909 0.727 CB 1.352 18 residues pruned to eliminate duplicates Z: 6 4.053 1.754 0.108 0.388 1.000 0.400 CB 1.050 6 residues pruned to eliminate duplicates Z: 12 6.851 1.833 0.215 0.338 0.818 0.364 CB 1.354 12 residues pruned to eliminate duplicates Z: 6 5.891 1.926 0.675 0.592 0.800 0.600 CB 0.935 6 residues pruned to eliminate duplicates Z: 16 5.612 1.798 0.289 0.307 0.800 0.400 CB 0.969 16 residues pruned to eliminate duplicates Z: 18 6.615 1.877 0.179 0.452 0.706 0.412 CB 1.079 29 residues pruned to eliminate duplicates Z: 12 6.297 1.986 0.221 0.368 0.727 0.455 CB 1.240 12 residues pruned to eliminate duplicates Z: 8 4.893 2.021 0.151 0.450 0.714 0.286 CB 1.172 8 residues pruned to eliminate duplicates Z: 17 9.062 2.005 0.200 0.559 0.812 0.438 CB 1.094 19 residues pruned to eliminate duplicates Z: 14 9.605 1.893 0.155 0.699 0.923 0.615 CB 1.100 14 residues pruned to eliminate duplicates Z: 9 6.866 2.099 0.206 0.445 0.875 0.375 CB 1.159 9 residues pruned to eliminate duplicates Z: 18 7.065 1.901 0.195 0.373 0.882 0.353 CB 0.979 18 residues pruned to eliminate duplicates Z: 19 10.312 1.880 0.429 0.329 0.889 0.444 CB 1.228 24 residues pruned to eliminate duplicates Z: 6 2.895 1.731 0.035 0.679 0.800 0.200 CB 0.766 6 residues pruned to eliminate duplicates Z: 25 9.907 1.871 0.330 0.465 0.750 0.417 CB 1.123 25 residues pruned to eliminate duplicates Z: 19 11.237 1.940 0.340 0.575 0.833 0.500 CB 1.137 19 residues pruned to eliminate duplicates Z: 11 7.670 1.729 0.288 0.705 0.800 0.600 O 1.130 10 residues pruned to eliminate duplicates Z: 8 7.491 1.846 0.311 0.778 0.857 0.714 CB 1.068 8 residues pruned to eliminate duplicates Z: 8 9.055 1.909 0.163 0.845 1.000 0.857 CB 1.147 9 residues pruned to eliminate duplicates Z: 8 7.436 1.793 0.166 0.880 1.000 1.000 CB 0.974 7 residues pruned to eliminate duplicates Z: 8 7.353 1.732 0.162 0.831 1.000 0.857 CB 1.038 8 residues pruned to eliminate duplicates Z: 7 6.353 1.851 0.016 0.842 1.000 1.000 CB 1.027 7 residues pruned to eliminate duplicates 135 residues left after pruning, divided into chains as follows: A: 9 B: 10 C: 11 D: 14 E: 14 F: 16 G: 11 H: 13 I: 12 J: 25 CC for partial structure against native data = 20.23 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.421, Connect. = 0.639 for dens.mod. cycle 1 = 0.300, Contrast = 0.486, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.565, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.578, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.586, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.589, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.591, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.592, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.592, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.593, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 998 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 193 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.916 1.945 0.298 0.284 1.000 0.400 O 1.562 B: 8 8.936 1.722 0.141 0.904 1.000 0.857 N 1.224 C: 10 4.613 1.685 0.318 0.334 0.667 0.444 N 1.245 D: 7 6.642 1.734 0.483 0.722 0.833 0.833 CB 1.035 E: 7 2.809 1.684 -0.265 0.351 1.000 0.167 CB 1.089 F: 6 4.227 1.714 0.212 0.851 1.000 1.000 CB 0.673 G: 14 4.044 1.704 0.019 0.335 0.769 0.538 CB 1.006 10 residues pruned to eliminate duplicates H: 8 3.893 1.617 0.049 0.652 0.714 0.571 CB 1.055 8 residues pruned to eliminate duplicates I: 8 2.998 1.529 0.094 0.513 0.714 0.571 O 0.936 J: 11 6.135 1.706 0.285 0.548 1.000 0.400 CB 0.844 K: 6 6.111 1.464 0.742 0.781 1.000 0.800 CB 0.837 5 residues pruned to eliminate duplicates L: 6 4.380 1.699 -0.086 0.750 1.000 0.400 CB 1.009 M: 8 8.830 1.915 0.651 0.327 0.857 0.857 CB 1.490 7 residues pruned to eliminate duplicates N: 16 8.675 1.715 0.285 0.456 0.800 0.533 CB 1.329 14 residues pruned to eliminate duplicates O: 22 7.874 1.756 0.152 0.312 0.762 0.571 CB 1.373 P: 8 3.659 1.733 0.319 0.263 0.714 0.429 CB 1.110 Q: 12 8.142 1.791 0.479 0.386 0.909 0.455 CB 1.151 8 residues pruned to eliminate duplicates R: 7 7.083 1.789 0.306 0.818 0.833 0.667 CB 1.127 S: 6 4.491 1.796 0.086 0.639 1.000 0.600 CB 0.904 T: 7 4.170 1.702 0.223 0.403 0.833 0.667 CB 1.087 7 residues pruned to eliminate duplicates U: 6 2.019 1.488 0.177 0.385 0.800 0.400 CB 0.728 V: 7 6.197 1.572 0.577 0.898 1.000 1.000 CB 0.730 7 residues pruned to eliminate duplicates W: 9 5.987 1.698 0.081 0.812 0.875 0.750 N 1.004 8 residues pruned to eliminate duplicates X: 6 4.658 1.826 0.778 0.692 0.800 0.800 CB 0.673 Y: 18 4.645 1.757 0.354 0.377 0.588 0.412 CB 0.918 6 residues pruned to eliminate duplicates Z: 11 7.934 1.762 0.389 0.592 0.800 0.400 CB 1.174 10 residues pruned to eliminate duplicates Z: 12 4.825 1.682 0.334 0.332 0.818 0.636 CB 0.953 12 residues pruned to eliminate duplicates Z: 12 3.424 1.559 0.491 0.394 0.909 0.273 CB 0.547 9 residues pruned to eliminate duplicates Z: 6 3.293 1.408 0.003 0.792 1.000 0.800 O 0.807 Z: 6 2.339 1.596 0.849 0.285 0.600 0.600 CB 0.752 Z: 7 2.778 1.500 0.345 0.288 0.667 0.500 O 1.071 6 1.878 1.067 0.053 0.586 1.000 0.800 CB 0.688 ? Z: 10 9.295 1.815 0.378 0.426 0.889 0.556 CB 1.505 10 residues pruned to eliminate duplicates Z: 7 6.489 1.578 0.440 0.826 1.000 0.500 CB 0.879 Z: 10 4.292 1.617 -0.149 0.466 0.889 0.444 N 1.211 10 residues pruned to eliminate duplicates Z: 7 3.325 1.327 0.069 0.632 0.833 0.667 CA 1.014 Z: 7 3.996 1.709 0.192 0.655 0.667 0.500 CB 1.040 7 residues pruned to eliminate duplicates Z: 11 5.273 1.649 0.306 0.276 0.800 0.300 CB 1.247 11 residues pruned to eliminate duplicates Z: 6 3.577 1.649 -0.080 0.538 0.800 0.800 N 1.270 7 residues pruned to eliminate duplicates Z: 6 2.079 1.800 -0.004 0.522 1.000 0.600 CB 0.508 6 residues pruned to eliminate duplicates Z: 8 2.174 1.385 0.153 0.401 0.714 0.429 O 0.800 Z: 7 2.984 1.602 0.500 0.420 0.667 0.500 CB 0.827 7 residues pruned to eliminate duplicates Z: 6 3.795 1.661 0.016 0.498 0.800 0.400 CB 1.259 Z: 7 5.629 1.461 0.484 0.445 1.000 0.500 O 1.121 Z: 8 2.710 1.541 0.058 0.239 0.714 0.143 N 1.190 Z: 7 2.582 1.366 0.127 0.416 0.667 0.333 C 1.121 7 1.934 1.522 0.107 0.227 0.833 0.333 CB 0.774 ? Z: 13 5.159 1.580 0.247 0.320 0.750 0.333 O 1.229 Z: 9 7.058 1.737 0.513 0.583 0.875 0.625 CB 1.002 9 residues pruned to eliminate duplicates Z: 11 9.683 1.739 0.468 0.874 0.900 0.900 CB 0.970 7 residues pruned to eliminate duplicates 8 1.881 1.387 0.473 0.236 0.571 0.286 N 0.828 ? Z: 11 8.091 1.843 0.462 0.259 0.900 0.400 CB 1.391 12 residues pruned to eliminate duplicates Z: 8 4.310 1.388 0.664 0.421 0.714 0.571 N 1.072 Z: 7 3.128 1.482 0.471 0.346 0.833 0.500 O 0.831 6 residues pruned to eliminate duplicates Z: 10 4.254 1.647 -0.003 0.460 0.778 0.667 CB 1.157 Z: 11 5.984 1.775 0.233 0.403 0.900 0.600 CB 1.063 Z: 6 3.002 1.563 0.207 0.365 1.000 0.800 O 0.823 7 1.464 1.405 0.167 0.321 0.500 0.333 CB 0.888 ? Z: 7 3.819 1.750 0.024 0.524 1.000 0.667 CB 0.849 7 residues pruned to eliminate duplicates Z: 6 4.131 1.536 0.702 0.278 0.800 0.400 CB 1.135 Using tripeptides from previous cycle as seeds Z: 7 4.492 1.783 -0.028 0.410 0.833 0.667 CB 1.396 7 1.377 1.300 -0.180 0.425 0.833 0.500 CB 0.684 ? Z: 6 2.497 1.416 0.375 0.264 0.800 0.400 O 0.938 6 1.427 1.289 0.267 0.309 0.600 0.600 O 0.806 ? Z: 6 4.797 1.266 0.654 0.462 1.000 0.600 O 1.066 6 residues pruned to eliminate duplicates Z: 11 5.382 1.708 0.088 0.380 0.900 0.500 CB 1.157 15 residues pruned to eliminate duplicates Z: 6 2.583 1.737 -0.158 0.240 0.800 0.200 O 1.335 6 residues pruned to eliminate duplicates Z: 22 8.222 1.763 0.383 0.252 0.714 0.429 N 1.370 21 residues pruned to eliminate duplicates Z: 6 3.232 1.470 0.101 0.617 1.000 0.600 N 0.800 Z: 6 2.955 1.489 0.371 0.406 0.600 0.400 CB 1.190 Z: 7 6.186 1.769 0.166 0.409 1.000 0.167 O 1.348 Z: 9 3.407 1.813 -0.150 0.180 0.875 0.375 CB 1.313 10 residues pruned to eliminate duplicates Z: 6 5.732 1.616 0.569 0.262 1.000 0.200 O 1.328 7 residues pruned to eliminate duplicates Z: 6 4.596 1.442 0.947 0.246 0.800 0.400 N 1.227 6 residues pruned to eliminate duplicates Z: 7 4.135 1.284 0.558 0.484 0.833 0.167 O 1.029 6 residues pruned to eliminate duplicates Z: 7 8.714 1.749 0.202 0.893 1.000 0.833 O 1.215 13 residues pruned to eliminate duplicates Z: 7 6.990 1.725 0.061 0.849 1.000 1.000 N 1.156 7 residues pruned to eliminate duplicates Z: 7 5.681 1.679 -0.002 0.698 1.000 0.667 N 1.156 7 residues pruned to eliminate duplicates Z: 10 7.783 1.662 0.173 0.846 0.889 0.778 N 1.112 8 residues pruned to eliminate duplicates Z: 9 6.530 1.638 0.406 0.754 0.875 0.750 N 0.913 9 residues pruned to eliminate duplicates Z: 11 5.830 1.611 0.129 0.608 0.800 0.800 N 1.144 11 residues pruned to eliminate duplicates Z: 8 4.686 1.683 0.282 0.718 0.571 0.571 N 1.179 8 residues pruned to eliminate duplicates Z: 10 11.822 1.707 0.358 0.883 1.000 0.778 CB 1.229 11 residues pruned to eliminate duplicates Z: 6 5.902 1.690 0.046 0.808 1.000 0.800 O 1.141 Z: 6 7.665 1.637 0.484 0.833 1.000 0.600 CB 1.058 4 residues pruned to eliminate duplicates Z: 6 8.777 1.619 0.564 0.842 1.000 0.600 CB 1.156 6 residues pruned to eliminate duplicates Z: 7 3.419 1.519 0.517 0.450 0.667 0.667 CB 0.957 7 residues pruned to eliminate duplicates Z: 7 5.839 1.898 0.400 0.226 0.833 0.667 CB 1.483 7 residues pruned to eliminate duplicates Z: 8 10.205 1.929 0.397 0.431 1.000 0.857 CB 1.537 8 residues pruned to eliminate duplicates Z: 8 9.485 1.922 0.212 0.461 1.000 1.000 O 1.602 8 residues pruned to eliminate duplicates Z: 11 8.894 1.913 0.387 0.345 0.900 0.800 CB 1.394 21 residues pruned to eliminate duplicates 6 1.916 1.522 0.489 0.271 0.800 0.600 CB 0.613 ? Z: 6 3.245 1.692 -0.079 0.244 1.000 0.800 CA 1.252 5 residues pruned to eliminate duplicates Z: 13 9.434 1.820 0.386 0.374 0.917 0.667 CB 1.347 13 residues pruned to eliminate duplicates Z: 7 3.780 1.914 0.109 0.345 0.833 0.333 CB 1.033 10 residues pruned to eliminate duplicates Z: 6 4.971 1.514 0.701 0.630 1.000 0.800 N 0.764 3 residues pruned to eliminate duplicates Z: 7 6.663 1.960 0.650 0.538 0.833 0.667 CB 0.973 7 residues pruned to eliminate duplicates Z: 15 6.854 1.883 0.351 0.303 0.786 0.286 CB 1.142 15 residues pruned to eliminate duplicates Z: 24 8.764 1.873 0.175 0.475 0.826 0.391 CB 1.030 27 residues pruned to eliminate duplicates Z: 7 6.233 1.824 0.525 0.393 0.833 0.667 CB 1.230 7 residues pruned to eliminate duplicates Z: 17 7.106 1.862 0.564 0.353 0.750 0.312 CB 0.954 17 residues pruned to eliminate duplicates Z: 10 6.327 2.068 0.168 0.506 0.778 0.556 CB 1.116 10 residues pruned to eliminate duplicates Z: 11 5.505 2.011 0.203 0.476 0.800 0.400 CB 0.921 11 residues pruned to eliminate duplicates Z: 15 7.743 1.911 0.207 0.460 0.786 0.500 CB 1.189 15 residues pruned to eliminate duplicates Z: 18 8.689 1.940 0.220 0.609 0.765 0.471 CB 1.051 18 residues pruned to eliminate duplicates Z: 8 5.802 1.878 0.277 0.598 0.857 0.286 CB 0.972 8 residues pruned to eliminate duplicates Z: 7 5.066 1.798 0.362 0.455 0.833 0.500 N 1.061 7 residues pruned to eliminate duplicates Z: 8 9.183 1.894 0.110 0.830 1.000 0.571 CB 1.241 8 residues pruned to eliminate duplicates Z: 8 5.402 1.784 0.464 0.719 0.857 0.857 CB 0.748 8 residues pruned to eliminate duplicates Z: 8 11.488 1.882 0.577 0.771 1.000 0.571 CB 1.152 9 residues pruned to eliminate duplicates Z: 9 8.532 1.712 0.414 0.780 0.875 0.625 CB 1.112 8 residues pruned to eliminate duplicates Z: 9 10.461 1.750 0.548 0.814 1.000 0.500 CB 1.039 9 residues pruned to eliminate duplicates Z: 11 9.431 1.828 0.200 0.699 0.900 0.700 CB 1.260 11 residues pruned to eliminate duplicates 136 residues left after pruning, divided into chains as follows: A: 16 B: 6 C: 12 D: 8 E: 23 F: 13 G: 10 H: 8 I: 13 J: 27 CC for partial structure against native data = 20.80 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.415, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.486, Connect. = 0.664 for dens.mod. cycle 2 = 0.300, Contrast = 0.565, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.577, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.586, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.589, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.593, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.594, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.596, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.596, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 966 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 188 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.646 1.835 0.287 0.818 0.800 0.800 CB 1.014 B: 13 3.079 1.691 0.078 0.329 0.750 0.500 CB 0.785 C: 10 7.732 1.891 0.151 0.430 1.000 0.778 CB 1.273 D: 6 7.412 1.861 0.450 0.674 1.000 0.600 CB 1.046 6 residues pruned to eliminate duplicates E: 12 5.503 1.736 0.135 0.272 0.818 0.455 CB 1.333 F: 6 5.132 1.887 0.074 0.623 1.000 0.600 CB 1.008 G: 6 6.091 1.625 0.508 0.705 0.800 0.400 O 1.153 H: 7 2.459 1.693 0.585 0.233 0.500 0.500 CB 1.020 I: 22 7.008 1.740 0.145 0.217 0.810 0.381 CB 1.323 17 residues pruned to eliminate duplicates J: 9 5.391 1.749 0.184 0.539 0.875 0.375 CB 1.012 6 residues pruned to eliminate duplicates 6 1.992 1.402 0.310 0.296 1.000 0.400 CB 0.609 ? K: 6 2.692 1.838 0.159 0.431 0.800 0.600 CB 0.759 L: 7 4.171 1.480 0.099 0.560 0.833 0.500 N 1.184 M: 8 8.090 1.608 0.313 0.800 1.000 0.857 CB 1.114 N: 7 4.375 1.813 -0.085 0.380 1.000 0.333 N 1.223 8 residues pruned to eliminate duplicates O: 10 4.493 1.701 0.028 0.564 1.000 0.778 CB 0.805 P: 8 5.346 1.600 0.445 0.736 0.714 0.571 O 0.990 Q: 7 3.315 1.701 -0.083 0.583 0.833 0.500 CB 0.961 R: 8 7.503 1.900 0.422 0.415 0.857 0.714 CB 1.338 8 residues pruned to eliminate duplicates S: 9 6.005 1.712 0.306 0.546 1.000 0.500 CB 0.908 10 residues pruned to eliminate duplicates 6 1.659 1.636 -0.051 0.371 0.800 0.400 CB 0.686 ? T: 8 5.482 1.797 0.471 0.567 0.714 0.429 CB 1.029 7 residues pruned to eliminate duplicates U: 6 5.092 1.855 0.187 0.640 0.800 0.600 CB 1.134 6 residues pruned to eliminate duplicates V: 9 8.785 1.711 0.343 0.837 1.000 0.875 CB 1.010 7 residues pruned to eliminate duplicates W: 8 4.402 1.839 0.064 0.340 0.857 0.429 CB 1.181 X: 8 3.123 1.734 0.184 0.367 0.714 0.571 CB 0.928 Y: 8 2.369 1.323 0.244 0.268 0.857 0.286 N 0.826 Z: 12 3.759 1.459 0.176 0.175 0.909 0.273 CB 1.076 Z: 6 2.021 1.365 0.331 0.452 0.800 0.400 N 0.653 Z: 7 5.104 1.665 0.235 0.434 0.833 0.833 CB 1.301 Z: 6 2.588 1.848 -0.175 0.587 1.000 0.600 CB 0.699 7 residues pruned to eliminate duplicates Z: 9 3.621 1.662 0.344 0.194 0.750 0.500 CB 1.100 5 residues pruned to eliminate duplicates Z: 7 2.657 1.594 0.436 0.400 0.667 0.333 CB 0.790 8 1.914 1.244 0.281 0.419 0.714 0.571 CB 0.691 ? Z: 12 10.416 1.787 0.406 0.459 1.000 0.727 CB 1.304 7 residues pruned to eliminate duplicates Z: 9 5.376 1.561 0.615 0.578 1.000 0.625 CB 0.700 Z: 9 3.312 1.850 -0.043 0.237 0.875 0.625 CB 1.026 8 residues pruned to eliminate duplicates Z: 9 3.842 1.609 0.290 0.424 0.750 0.625 CB 0.944 Z: 6 4.125 1.327 0.707 0.566 0.800 0.400 CB 0.955 7 1.998 1.158 0.425 0.376 0.833 0.667 CB 0.677 ? Z: 12 3.844 1.538 0.190 0.203 0.727 0.455 CB 1.239 Z: 6 2.901 1.597 0.440 0.383 1.000 0.400 CB 0.639 Z: 13 5.068 1.726 0.191 0.335 0.667 0.417 CB 1.278 8 residues pruned to eliminate duplicates Z: 6 4.789 1.700 -0.030 0.772 1.000 1.000 CB 1.021 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 9 1.843 1.572 0.158 0.242 0.750 0.250 N 0.643 ? Z: 7 4.421 1.801 -0.043 0.603 0.667 0.667 CB 1.423 4 residues pruned to eliminate duplicates Z: 7 5.994 1.651 0.379 0.400 1.000 0.500 CB 1.195 7 residues pruned to eliminate duplicates Z: 6 5.622 1.581 0.088 0.558 1.000 0.400 O 1.381 6 residues pruned to eliminate duplicates Z: 11 6.674 1.836 0.159 0.401 0.800 0.300 CB 1.376 13 residues pruned to eliminate duplicates Z: 6 3.269 1.605 0.492 0.368 0.600 0.200 CB 1.173 6 residues pruned to eliminate duplicates Z: 15 6.988 1.810 0.263 0.355 0.714 0.286 CB 1.338 14 residues pruned to eliminate duplicates Z: 6 3.801 1.495 0.284 0.379 0.800 0.800 CB 1.259 Z: 9 4.195 1.682 0.473 0.484 0.750 0.500 CB 0.811 13 residues pruned to eliminate duplicates Z: 6 3.602 1.863 0.626 0.605 1.000 0.400 CB 0.481 5 residues pruned to eliminate duplicates Z: 8 5.958 1.880 0.430 0.612 1.000 0.429 CB 0.753 7 residues pruned to eliminate duplicates Z: 8 2.692 1.840 0.014 0.321 0.857 0.429 CB 0.776 7 residues pruned to eliminate duplicates Z: 20 6.242 1.663 0.333 0.237 0.789 0.316 CB 1.111 29 residues pruned to eliminate duplicates Z: 7 2.592 1.303 0.475 0.379 0.667 0.667 CB 0.939 Z: 6 5.777 1.658 0.263 0.453 1.000 0.800 CB 1.295 Z: 6 5.791 1.613 0.554 0.381 1.000 0.600 N 1.173 10 residues pruned to eliminate duplicates Z: 8 5.030 1.648 0.213 0.472 0.857 0.429 CB 1.142 15 residues pruned to eliminate duplicates Z: 8 3.543 1.879 -0.057 0.240 0.857 0.429 CB 1.191 10 residues pruned to eliminate duplicates Z: 7 4.579 1.369 0.563 0.299 1.000 0.167 O 1.094 Z: 6 6.405 1.817 -0.037 0.854 1.000 0.800 CB 1.209 8 residues pruned to eliminate duplicates Z: 8 4.666 1.674 0.140 0.652 0.714 0.571 CB 1.123 8 residues pruned to eliminate duplicates Z: 10 7.115 1.562 0.332 0.592 0.889 0.556 N 1.174 6 residues pruned to eliminate duplicates Z: 9 6.617 1.696 0.098 0.771 0.875 0.625 CB 1.129 9 residues pruned to eliminate duplicates Z: 13 7.492 1.526 0.544 0.683 0.750 0.583 CB 1.035 9 residues pruned to eliminate duplicates Z: 9 9.602 1.650 0.568 0.847 0.875 0.750 CB 1.114 11 residues pruned to eliminate duplicates Z: 7 5.981 1.522 0.361 0.756 0.833 0.500 CB 1.126 7 residues pruned to eliminate duplicates Z: 9 6.844 1.638 0.519 0.705 0.750 0.500 CB 1.076 9 residues pruned to eliminate duplicates Z: 8 5.071 1.683 0.248 0.690 0.714 0.571 CB 1.074 Z: 7 9.193 1.569 0.710 0.843 1.000 0.500 N 1.042 Z: 7 9.629 1.536 0.708 0.843 1.000 0.833 N 1.116 7 residues pruned to eliminate duplicates Z: 7 3.046 1.734 0.348 0.218 0.833 0.500 CB 0.889 Z: 6 2.074 1.715 0.139 0.116 1.000 0.400 CB 0.771 6 residues pruned to eliminate duplicates Z: 6 4.076 1.703 0.253 0.269 1.000 0.800 O 1.111 11 residues pruned to eliminate duplicates Z: 7 4.945 1.582 0.629 0.510 1.000 0.667 CB 0.775 7 residues pruned to eliminate duplicates Z: 8 6.493 1.870 0.461 0.576 0.857 0.571 CB 0.974 8 residues pruned to eliminate duplicates Z: 13 7.122 1.976 0.095 0.376 0.917 0.500 CB 1.182 13 residues pruned to eliminate duplicates Z: 19 8.188 1.965 0.147 0.396 0.833 0.389 CB 1.146 19 residues pruned to eliminate duplicates Z: 7 7.089 2.093 0.424 0.523 0.667 0.333 CB 1.424 7 residues pruned to eliminate duplicates Z: 7 6.308 2.083 0.266 0.528 0.667 0.333 CB 1.426 7 residues pruned to eliminate duplicates Z: 12 5.377 1.973 0.230 0.338 0.818 0.364 CB 0.975 12 residues pruned to eliminate duplicates Z: 17 6.432 1.930 0.182 0.385 0.812 0.562 CB 0.981 17 residues pruned to eliminate duplicates Z: 9 8.222 2.119 0.441 0.441 0.750 0.375 CB 1.349 9 residues pruned to eliminate duplicates Z: 16 7.902 1.957 0.398 0.409 0.800 0.400 CB 1.025 16 residues pruned to eliminate duplicates Z: 14 9.768 1.939 0.240 0.530 0.846 0.385 CB 1.292 15 residues pruned to eliminate duplicates Z: 9 8.460 1.747 0.355 0.826 1.000 0.875 CB 0.953 9 residues pruned to eliminate duplicates Z: 10 5.776 1.542 0.365 0.730 0.778 0.444 CB 0.956 10 residues pruned to eliminate duplicates Z: 10 11.567 1.791 0.405 0.887 1.000 0.778 CB 1.104 10 residues pruned to eliminate duplicates Z: 8 6.981 1.727 0.299 0.840 1.000 0.857 CB 0.878 8 residues pruned to eliminate duplicates Z: 7 3.794 1.680 0.512 0.524 0.833 0.667 CB 0.715 7 residues pruned to eliminate duplicates Z: 6 7.133 1.858 0.173 0.729 1.000 0.400 CB 1.190 6 residues pruned to eliminate duplicates Z: 8 8.989 1.751 0.504 0.727 1.000 0.714 N 1.051 8 residues pruned to eliminate duplicates Z: 9 9.966 1.824 0.247 0.827 1.000 0.750 CB 1.167 9 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 8 B: 15 C: 6 D: 22 E: 12 F: 7 G: 12 H: 27 CC for partial structure against native data = 15.77 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.424, Connect. = 0.626 for dens.mod. cycle 1 = 0.300, Contrast = 0.495, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.572, Connect. = 0.696 for dens.mod. cycle 3 = 0.300, Contrast = 0.585, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.593, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.596, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 950 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 179 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 6.189 1.908 0.389 0.561 0.875 0.625 CB 0.889 B: 10 4.899 1.774 0.273 0.349 0.889 0.333 CB 0.958 C: 7 3.976 1.919 -0.097 0.318 0.833 0.667 CB 1.375 D: 8 9.076 1.777 0.375 0.859 1.000 0.857 CB 1.033 E: 8 3.607 1.556 0.051 0.711 0.714 0.571 CB 0.963 F: 21 9.523 1.877 0.209 0.474 0.900 0.500 CB 1.071 3 residues pruned to eliminate duplicates G: 6 5.016 1.690 0.182 0.511 0.800 0.800 CB 1.389 H: 7 4.510 1.584 0.676 0.562 0.833 0.667 CB 0.784 I: 7 8.214 1.678 0.274 0.846 1.000 0.833 N 1.165 8 residues pruned to eliminate duplicates J: 7 5.672 1.722 0.409 0.429 0.833 0.667 CB 1.233 K: 8 4.696 1.850 0.076 0.639 0.857 0.714 CB 0.913 8 residues pruned to eliminate duplicates L: 6 3.497 1.681 0.615 0.292 0.600 0.400 N 1.213 M: 7 5.276 1.610 0.528 0.825 1.000 0.833 CB 0.661 N: 6 5.185 1.629 0.330 0.778 1.000 0.800 CB 0.837 O: 6 2.254 1.631 -0.098 0.459 0.600 0.400 CB 1.191 P: 6 3.459 1.577 0.954 0.363 0.600 0.600 O 0.969 Q: 6 2.025 1.569 0.182 0.452 0.600 0.600 CB 0.855 R: 7 9.238 1.718 0.426 0.815 1.000 0.833 CB 1.170 6 residues pruned to eliminate duplicates S: 8 4.781 1.857 -0.079 0.787 0.857 0.571 CB 0.958 8 residues pruned to eliminate duplicates 6 0.880 1.552 0.360 0.255 0.400 0.400 CB 0.617 ? T: 9 5.142 1.558 0.508 0.424 0.875 0.625 CB 0.957 U: 7 6.832 1.848 0.270 0.492 0.833 0.333 CB 1.437 8 residues pruned to eliminate duplicates V: 9 3.324 1.577 0.866 0.360 0.750 0.375 CB 0.619 W: 6 2.648 1.593 0.138 0.350 0.800 0.400 CB 0.961 X: 27 6.716 1.577 0.261 0.240 0.769 0.423 CB 1.163 15 residues pruned to eliminate duplicates Y: 7 2.782 1.365 0.239 0.532 0.833 0.333 N 0.781 7 1.890 1.522 0.289 0.316 0.500 0.500 CB 0.964 ? Z: 7 4.927 1.573 0.502 0.571 0.833 0.667 CB 0.954 Z: 6 4.205 1.658 0.464 0.588 1.000 0.600 CB 0.712 6 residues pruned to eliminate duplicates Z: 6 2.801 1.449 0.185 0.422 1.000 0.600 O 0.790 6 residues pruned to eliminate duplicates Z: 6 3.724 1.802 -0.205 0.685 0.800 0.800 O 1.226 6 residues pruned to eliminate duplicates Z: 7 2.330 1.572 0.526 0.271 0.667 0.667 N 0.771 7 residues pruned to eliminate duplicates Z: 15 4.682 1.582 0.117 0.425 0.786 0.714 O 0.975 15 residues pruned to eliminate duplicates Z: 6 2.835 1.839 -0.040 0.526 0.600 0.400 CB 1.167 6 residues pruned to eliminate duplicates Z: 6 5.419 1.800 0.066 0.698 1.000 0.400 CB 1.054 Z: 6 3.799 1.435 0.326 0.491 0.800 0.800 N 1.126 Z: 6 6.775 1.645 0.456 0.832 0.800 0.600 N 1.186 Z: 11 3.318 1.456 0.228 0.268 0.800 0.500 CB 0.955 11 residues pruned to eliminate duplicates Z: 8 2.679 1.840 0.032 0.318 0.857 0.429 CB 0.760 6 residues pruned to eliminate duplicates Z: 8 3.794 1.633 0.434 0.289 0.714 0.286 CB 1.087 Z: 10 6.249 1.727 0.011 0.753 0.778 0.667 O 1.224 10 residues pruned to eliminate duplicates Z: 6 4.448 1.304 0.369 0.770 1.000 1.000 O 0.877 6 1.571 1.307 0.409 0.417 0.400 0.400 CB 1.040 ? Z: 6 5.649 1.446 0.279 0.554 1.000 0.600 O 1.296 Z: 6 4.417 1.582 0.385 0.559 0.800 0.600 N 1.064 Z: 13 2.609 1.338 0.235 0.217 0.750 0.417 CB 0.848 Using tripeptides from previous cycle as seeds Z: 9 8.731 1.743 0.124 0.781 1.000 0.750 CB 1.230 Z: 10 8.122 1.671 0.234 0.602 1.000 0.778 CB 1.192 10 residues pruned to eliminate duplicates Z: 8 10.732 1.772 0.362 0.780 1.000 0.857 CB 1.313 9 residues pruned to eliminate duplicates Z: 11 6.897 1.621 0.351 0.590 0.900 0.800 N 1.016 11 residues pruned to eliminate duplicates Z: 10 8.910 1.668 0.336 0.713 1.000 0.889 N 1.099 8 residues pruned to eliminate duplicates Z: 8 8.785 1.739 0.426 0.685 0.857 0.714 N 1.318 8 residues pruned to eliminate duplicates Z: 19 6.694 1.729 0.140 0.295 0.778 0.444 CB 1.294 Z: 14 6.146 1.820 0.108 0.428 0.769 0.538 CB 1.184 14 residues pruned to eliminate duplicates Z: 12 5.366 1.921 0.073 0.379 0.636 0.455 CB 1.404 18 residues pruned to eliminate duplicates Z: 11 4.685 1.930 0.184 0.398 0.500 0.400 CB 1.445 11 residues pruned to eliminate duplicates Z: 12 5.547 1.916 -0.065 0.430 0.727 0.455 CB 1.380 18 residues pruned to eliminate duplicates Z: 12 6.488 1.885 0.107 0.389 0.727 0.273 CB 1.449 12 residues pruned to eliminate duplicates Z: 11 8.263 1.919 0.163 0.388 0.900 0.200 CB 1.465 14 residues pruned to eliminate duplicates Z: 12 8.195 1.931 0.258 0.346 0.818 0.636 CB 1.470 12 residues pruned to eliminate duplicates Z: 11 5.752 1.847 0.423 0.319 0.700 0.300 CB 1.208 11 residues pruned to eliminate duplicates Z: 13 5.867 1.850 0.150 0.314 0.750 0.417 CB 1.304 13 residues pruned to eliminate duplicates Z: 14 5.791 1.831 0.113 0.354 0.692 0.462 CB 1.333 14 residues pruned to eliminate duplicates Z: 10 4.744 1.856 0.311 0.302 0.556 0.222 CB 1.459 10 residues pruned to eliminate duplicates Z: 6 2.898 1.762 0.376 0.262 0.600 0.600 CB 1.169 6 residues pruned to eliminate duplicates Z: 6 6.181 1.826 0.393 0.434 1.000 1.000 CB 1.164 6 residues pruned to eliminate duplicates Z: 6 3.957 1.331 0.400 0.432 1.000 1.000 N 1.020 10 residues pruned to eliminate duplicates Z: 7 8.066 1.751 0.287 0.838 0.833 0.667 CB 1.310 7 residues pruned to eliminate duplicates Z: 9 7.321 1.655 0.191 0.807 0.875 0.500 O 1.148 9 residues pruned to eliminate duplicates Z: 7 6.775 1.724 0.467 0.523 0.833 0.333 CB 1.284 6 residues pruned to eliminate duplicates Z: 8 8.202 1.701 0.076 0.867 1.000 1.000 CB 1.239 8 residues pruned to eliminate duplicates Z: 12 7.606 1.614 0.179 0.796 0.818 0.636 CB 1.136 8 residues pruned to eliminate duplicates Z: 12 11.296 1.683 0.363 0.843 1.000 0.636 CB 1.106 12 residues pruned to eliminate duplicates Z: 12 11.888 1.675 0.418 0.866 1.000 0.545 CB 1.104 12 residues pruned to eliminate duplicates Z: 12 7.214 1.720 0.467 0.625 0.727 0.455 CB 1.053 12 residues pruned to eliminate duplicates Z: 6 4.167 1.694 0.508 0.622 0.600 0.600 CB 1.084 6 residues pruned to eliminate duplicates Z: 15 6.502 1.552 0.457 0.606 0.786 0.500 CB 0.884 15 residues pruned to eliminate duplicates Z: 6 3.484 1.735 0.607 0.459 0.600 0.400 CB 0.972 6 residues pruned to eliminate duplicates Z: 7 4.367 1.534 0.384 0.679 0.667 0.333 N 1.069 7 residues pruned to eliminate duplicates Z: 8 5.120 1.427 0.317 0.699 0.857 0.429 N 1.002 6 residues pruned to eliminate duplicates Z: 6 3.462 1.459 0.694 0.524 0.600 0.400 O 1.020 Z: 11 9.105 1.967 0.110 0.456 1.000 0.800 CB 1.380 13 residues pruned to eliminate duplicates Z: 7 7.148 1.835 0.624 0.329 0.833 0.667 CB 1.418 7 residues pruned to eliminate duplicates Z: 8 7.201 1.956 0.361 0.358 0.857 0.857 CB 1.391 11 residues pruned to eliminate duplicates Z: 6 4.271 1.879 0.102 0.474 0.800 0.400 CB 1.183 6 residues pruned to eliminate duplicates Z: 26 10.807 1.902 0.094 0.500 0.880 0.400 CB 1.180 33 residues pruned to eliminate duplicates Z: 8 8.098 1.980 0.287 0.441 0.857 0.571 CB 1.489 8 residues pruned to eliminate duplicates Z: 15 9.291 1.982 0.295 0.485 0.786 0.357 CB 1.250 15 residues pruned to eliminate duplicates Z: 9 6.686 2.126 0.114 0.408 0.875 0.500 CB 1.257 9 residues pruned to eliminate duplicates Z: 24 12.526 1.930 0.299 0.501 0.870 0.522 CB 1.196 23 residues pruned to eliminate duplicates Z: 6 4.296 1.957 -0.131 0.673 0.800 0.200 CB 1.204 6 residues pruned to eliminate duplicates Z: 11 9.011 2.096 0.266 0.537 0.800 0.600 CB 1.294 11 residues pruned to eliminate duplicates Z: 10 7.907 1.844 0.169 0.724 0.889 0.556 O 1.124 10 residues pruned to eliminate duplicates Z: 10 8.313 1.700 0.382 0.720 0.889 0.444 CB 1.088 10 residues pruned to eliminate duplicates Z: 11 10.277 1.777 0.308 0.687 1.000 0.700 CB 1.177 11 residues pruned to eliminate duplicates Z: 9 10.890 1.864 0.293 0.717 1.000 0.875 CB 1.314 9 residues pruned to eliminate duplicates Z: 8 10.382 1.883 0.230 0.844 1.000 0.571 O 1.260 8 residues pruned to eliminate duplicates Z: 8 7.429 1.869 0.127 0.733 0.857 0.571 N 1.260 8 residues pruned to eliminate duplicates Z: 9 7.531 1.837 0.167 0.513 0.875 0.500 N 1.402 9 residues pruned to eliminate duplicates Z: 8 8.314 1.875 0.372 0.719 0.857 0.429 N 1.169 8 residues pruned to eliminate duplicates 102 residues left after pruning, divided into chains as follows: A: 9 B: 10 C: 16 D: 20 E: 12 F: 8 G: 27 CC for partial structure against native data = 15.96 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.433, Connect. = 0.625 for dens.mod. cycle 1 = 0.300, Contrast = 0.507, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.581, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.592, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.599, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.600, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.602, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.601, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.601, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 938 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 195 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.676 2.020 -0.056 0.638 0.800 0.600 CB 0.947 B: 6 2.653 1.644 0.190 0.294 0.800 0.400 CB 0.955 C: 9 4.587 1.737 0.098 0.362 0.750 0.375 CB 1.316 6 residues pruned to eliminate duplicates D: 6 5.172 1.924 0.183 0.389 1.000 0.800 CB 1.143 E: 11 4.975 1.573 0.379 0.327 0.800 0.800 N 1.096 F: 6 3.567 1.572 -0.197 0.449 1.000 0.800 O 1.332 G: 9 6.371 1.941 0.314 0.417 0.875 0.625 CB 1.101 H: 6 4.585 1.807 0.202 0.692 0.800 0.800 CB 0.990 I: 6 5.096 1.974 0.067 0.410 0.800 0.600 CB 1.486 J: 7 6.064 1.806 0.219 0.413 0.833 0.500 O 1.477 6 residues pruned to eliminate duplicates K: 7 5.993 1.715 0.379 0.834 0.667 0.500 N 1.163 L: 13 4.962 1.805 0.122 0.344 0.833 0.417 CB 1.005 6 residues pruned to eliminate duplicates M: 9 6.642 1.732 0.529 0.549 0.875 0.375 CB 0.966 N: 6 6.580 1.866 0.177 0.765 0.800 0.600 CB 1.324 6 residues pruned to eliminate duplicates O: 7 2.405 1.999 -0.021 0.208 0.667 0.333 CB 1.062 6 residues pruned to eliminate duplicates P: 9 2.636 1.380 0.003 0.241 1.000 0.375 CB 0.909 Q: 9 9.048 1.978 0.290 0.494 1.000 0.875 CB 1.261 9 residues pruned to eliminate duplicates R: 8 4.610 1.762 0.120 0.308 0.714 0.571 CB 1.529 2 residues pruned to eliminate duplicates S: 9 9.056 1.623 0.718 0.793 1.000 0.875 N 0.888 T: 8 8.724 1.673 0.142 0.888 1.000 1.000 N 1.243 6 residues pruned to eliminate duplicates U: 7 3.793 1.764 0.295 0.322 0.833 0.500 CB 0.989 V: 8 6.303 1.752 0.455 0.505 0.857 0.429 CB 1.085 W: 8 4.661 1.826 0.237 0.313 0.857 0.571 CB 1.119 X: 7 3.837 1.571 0.520 0.409 0.667 0.500 CB 1.083 Y: 8 7.561 1.691 0.250 0.585 0.857 0.714 CB 1.453 Z: 9 2.837 1.376 0.283 0.357 0.750 0.500 N 0.883 Z: 13 4.780 1.839 -0.007 0.330 0.667 0.500 CB 1.366 14 residues pruned to eliminate duplicates Z: 7 5.604 1.749 -0.035 0.645 1.000 0.500 CB 1.184 6 1.346 1.618 -0.050 0.215 0.600 0.400 CB 0.913 ? Z: 6 3.144 1.823 -0.093 0.556 0.600 0.400 CB 1.343 Z: 7 3.245 1.644 0.340 0.548 0.833 0.333 CB 0.689 7 residues pruned to eliminate duplicates 6 1.284 1.462 -0.216 0.204 0.800 0.400 O 0.889 ? Z: 10 4.101 1.655 0.443 0.293 0.778 0.333 CB 0.929 6 residues pruned to eliminate duplicates Z: 9 4.206 1.772 0.032 0.342 0.750 0.500 CB 1.288 6 0.743 1.470 -0.119 0.454 0.800 0.600 CB 0.336 ? Z: 10 10.564 1.754 0.239 0.844 1.000 0.667 CB 1.206 9 residues pruned to eliminate duplicates Z: 6 6.175 1.512 0.311 0.676 1.000 0.800 O 1.185 7 1.824 1.699 -0.340 0.431 0.833 0.333 CB 0.856 ? Z: 7 3.313 1.422 0.568 0.275 0.833 0.333 O 0.940 Z: 8 4.373 1.513 0.585 0.799 0.857 0.714 CB 0.619 Z: 8 4.940 1.746 0.519 0.223 0.714 0.571 CB 1.363 7 residues pruned to eliminate duplicates 7 1.302 1.420 0.092 0.222 0.500 0.333 N 0.949 ? Z: 7 5.303 2.041 0.244 0.548 0.833 0.500 CB 0.977 7 residues pruned to eliminate duplicates Z: 7 4.326 1.520 0.061 0.509 1.000 0.333 CB 1.086 Z: 8 7.273 1.565 0.351 0.808 1.000 0.714 O 0.994 8 residues pruned to eliminate duplicates Z: 9 6.113 1.790 0.423 0.475 0.750 0.625 CB 1.161 13 residues pruned to eliminate duplicates Z: 7 2.562 1.885 -0.199 0.243 0.833 0.667 CB 1.118 7 residues pruned to eliminate duplicates Z: 11 3.969 1.390 0.852 0.232 0.700 0.400 CB 0.951 Z: 6 4.977 1.612 0.187 0.558 1.000 0.400 N 1.100 Z: 6 3.359 1.897 0.097 0.100 0.800 0.400 CB 1.504 6 residues pruned to eliminate duplicates Z: 7 8.282 1.685 0.749 0.679 1.000 0.500 CB 0.974 5 residues pruned to eliminate duplicates 6 1.695 1.579 -0.243 0.366 0.800 0.400 CB 0.916 ? Z: 8 2.905 1.864 0.145 0.333 0.857 0.571 CB 0.720 8 residues pruned to eliminate duplicates 6 1.883 1.315 0.627 0.286 0.800 0.600 N 0.625 ? Z: 21 7.038 1.704 0.078 0.417 0.800 0.350 CB 1.168 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.536 1.720 0.244 0.448 0.800 0.200 CB 0.975 4 residues pruned to eliminate duplicates Z: 6 5.557 1.359 0.453 0.610 1.000 1.000 O 1.134 Z: 7 4.682 1.501 -0.008 0.520 1.000 0.333 O 1.259 Z: 8 3.605 1.474 0.304 0.294 0.857 0.143 N 1.042 6 residues pruned to eliminate duplicates Z: 6 5.875 1.737 0.597 0.548 1.000 0.600 CB 0.903 6 residues pruned to eliminate duplicates Z: 19 5.982 1.698 0.242 0.195 0.778 0.389 CB 1.237 13 residues pruned to eliminate duplicates Z: 7 7.139 1.647 0.476 0.476 1.000 0.667 N 1.229 Z: 6 4.793 1.468 0.827 0.505 0.800 0.800 N 0.994 Z: 10 5.060 1.603 0.883 0.165 0.778 0.333 N 1.081 Z: 7 8.693 1.757 0.202 0.807 1.000 0.667 O 1.285 7 residues pruned to eliminate duplicates Z: 8 5.181 1.676 0.107 0.483 0.857 0.571 CB 1.253 8 residues pruned to eliminate duplicates Z: 10 5.452 1.558 0.442 0.561 0.778 0.333 CB 0.980 8 residues pruned to eliminate duplicates Z: 9 7.688 1.706 0.193 0.818 0.875 0.625 CB 1.158 9 residues pruned to eliminate duplicates Z: 12 7.418 1.655 0.229 0.621 0.818 0.364 CB 1.199 12 residues pruned to eliminate duplicates Z: 13 8.081 1.616 0.392 0.607 0.833 0.500 CB 1.124 11 residues pruned to eliminate duplicates Z: 9 8.949 1.666 0.203 0.867 0.875 0.625 N 1.320 8 residues pruned to eliminate duplicates Z: 9 8.465 1.785 -0.051 0.827 1.000 0.375 N 1.332 9 residues pruned to eliminate duplicates Z: 10 3.834 1.736 -0.068 0.605 0.667 0.222 CB 1.072 10 residues pruned to eliminate duplicates Z: 8 5.033 1.901 0.042 0.266 0.857 0.571 CB 1.462 8 residues pruned to eliminate duplicates Z: 6 3.515 2.035 0.051 0.100 0.800 0.600 CB 1.531 6 residues pruned to eliminate duplicates Z: 7 5.941 1.986 -0.035 0.377 1.000 1.000 CB 1.443 8 residues pruned to eliminate duplicates Z: 7 3.351 1.407 0.409 0.380 0.833 0.667 CB 0.941 Z: 6 4.123 1.595 0.013 0.532 1.000 0.600 CB 1.106 Z: 8 5.851 1.911 0.292 0.318 0.857 0.714 CB 1.277 21 residues pruned to eliminate duplicates Z: 17 8.748 1.930 0.192 0.367 0.812 0.625 CB 1.350 27 residues pruned to eliminate duplicates Z: 6 6.967 1.455 0.893 0.744 1.000 0.400 CB 0.910 6 residues pruned to eliminate duplicates Z: 21 8.496 1.891 0.038 0.473 0.850 0.500 CB 1.171 21 residues pruned to eliminate duplicates Z: 19 6.080 1.812 0.008 0.282 0.778 0.222 CB 1.290 19 residues pruned to eliminate duplicates Z: 8 6.051 1.916 0.233 0.281 0.857 0.286 CB 1.446 8 residues pruned to eliminate duplicates Z: 10 5.595 1.821 -0.130 0.331 1.000 0.333 CB 1.416 10 residues pruned to eliminate duplicates Z: 9 2.742 1.878 -0.136 0.288 0.875 0.500 CB 0.866 9 residues pruned to eliminate duplicates Z: 19 6.547 1.745 0.195 0.317 0.778 0.333 CB 1.165 19 residues pruned to eliminate duplicates Z: 13 7.877 1.818 0.074 0.455 0.833 0.417 CB 1.463 13 residues pruned to eliminate duplicates Z: 23 13.529 1.899 0.312 0.450 0.955 0.682 CB 1.277 30 residues pruned to eliminate duplicates Z: 7 7.076 2.061 0.423 0.506 0.833 0.667 CB 1.175 7 residues pruned to eliminate duplicates Z: 22 8.850 1.880 0.260 0.461 0.857 0.524 CB 0.990 22 residues pruned to eliminate duplicates Z: 9 5.405 2.082 0.238 0.403 0.750 0.625 CB 1.095 9 residues pruned to eliminate duplicates Z: 16 11.214 1.982 0.188 0.645 0.933 0.667 CB 1.150 16 residues pruned to eliminate duplicates Z: 10 8.109 1.747 0.282 0.715 0.889 0.667 O 1.118 8 residues pruned to eliminate duplicates Z: 10 13.151 1.694 0.508 0.845 1.000 0.778 O 1.276 9 residues pruned to eliminate duplicates Z: 9 13.724 1.782 0.599 0.869 1.000 0.625 CB 1.244 9 residues pruned to eliminate duplicates Z: 9 7.519 1.494 0.385 0.882 1.000 0.750 CB 0.930 9 residues pruned to eliminate duplicates Z: 9 8.060 1.772 0.352 0.656 0.875 0.375 CB 1.176 9 residues pruned to eliminate duplicates Z: 9 8.499 1.640 0.415 0.841 1.000 0.375 CB 0.965 9 residues pruned to eliminate duplicates Z: 9 11.899 1.796 0.333 0.835 1.000 0.625 CB 1.317 9 residues pruned to eliminate duplicates 96 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 11 D: 17 E: 14 F: 9 G: 27 CC for partial structure against native data = 15.82 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.433, Connect. = 0.621 for dens.mod. cycle 1 = 0.300, Contrast = 0.510, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.581, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.597, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.598, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.598, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.597, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.597, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 967 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 192 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.952 2.038 0.068 0.551 1.000 0.571 CB 1.148 B: 6 4.201 1.919 0.369 0.447 0.800 0.800 CB 0.944 C: 8 2.802 1.656 0.481 0.238 0.714 0.429 CB 0.820 D: 7 2.675 1.787 -0.067 0.328 0.667 0.500 N 1.186 7 residues pruned to eliminate duplicates E: 11 10.899 1.815 0.152 0.852 1.000 0.700 O 1.219 F: 10 6.607 1.695 0.285 0.554 0.778 0.333 CB 1.233 G: 7 3.520 2.078 -0.377 0.511 0.833 0.500 CB 1.319 7 residues pruned to eliminate duplicates H: 11 11.624 1.789 0.364 0.546 0.900 0.500 CB 1.599 17 residues pruned to eliminate duplicates I: 7 4.717 1.593 0.192 0.746 0.833 0.833 N 0.977 J: 8 6.416 1.721 0.604 0.627 0.714 0.571 N 1.091 9 residues pruned to eliminate duplicates K: 7 10.278 1.817 0.535 0.813 1.000 0.667 O 1.146 6 residues pruned to eliminate duplicates L: 6 3.342 1.667 -0.049 0.416 0.800 0.600 CB 1.286 M: 7 3.305 1.638 0.439 0.316 0.667 0.500 CB 1.051 N: 8 2.590 1.579 0.390 0.241 0.571 0.571 CB 1.053 O: 8 5.211 1.896 0.099 0.304 0.857 0.286 CB 1.371 P: 6 3.406 1.640 0.274 0.835 1.000 1.000 CB 0.546 5 residues pruned to eliminate duplicates Q: 6 2.100 1.849 -0.214 0.571 0.800 0.600 CB 0.754 R: 10 3.561 1.634 0.418 0.167 0.667 0.444 CB 1.152 S: 10 6.942 1.604 0.279 0.519 0.889 0.667 CB 1.246 T: 17 7.099 1.676 0.460 0.454 0.812 0.500 CB 0.936 7 residues pruned to eliminate duplicates U: 9 4.634 1.609 0.391 0.722 0.750 0.625 N 0.799 6 residues pruned to eliminate duplicates V: 6 3.148 1.527 0.212 0.444 0.800 0.400 CB 1.007 W: 8 7.343 1.576 0.834 0.844 1.000 0.571 N 0.714 8 residues pruned to eliminate duplicates X: 6 2.228 1.434 0.653 0.409 0.800 0.400 N 0.578 Y: 8 3.025 1.680 0.455 0.722 0.857 0.714 CB 0.447 Z: 11 4.890 1.702 0.238 0.379 0.800 0.600 CB 1.044 Z: 8 6.864 1.923 0.148 0.403 1.000 0.857 CB 1.301 8 residues pruned to eliminate duplicates Z: 11 5.554 1.788 0.229 0.286 0.900 0.200 CB 1.130 17 residues pruned to eliminate duplicates Z: 7 4.418 1.898 0.366 0.396 0.667 0.333 CB 1.165 Z: 8 3.959 1.486 0.380 0.271 0.857 0.429 CB 1.103 Z: 6 3.079 1.373 1.076 0.297 0.600 0.600 O 1.009 Z: 7 4.288 1.473 0.545 0.548 0.667 0.333 N 1.101 Z: 7 6.952 1.334 0.654 0.747 1.000 0.667 N 1.032 Z: 16 11.725 1.773 0.347 0.601 0.867 0.400 O 1.329 11 residues pruned to eliminate duplicates Z: 10 2.014 1.223 0.190 0.286 0.667 0.444 O 0.881 Z: 6 2.803 1.528 0.579 0.351 0.800 0.400 CB 0.762 Z: 6 2.623 1.502 0.070 0.396 0.800 0.600 CB 1.018 Z: 6 2.817 1.360 0.044 0.540 0.800 0.400 N 1.067 Z: 9 4.305 1.511 0.363 0.412 0.750 0.625 CB 1.080 6 1.841 1.252 -0.004 0.271 1.000 0.600 CB 0.856 ? Z: 6 4.720 1.683 0.161 0.443 1.000 0.800 O 1.146 5 residues pruned to eliminate duplicates Z: 7 2.563 1.504 0.604 0.248 0.667 0.333 CB 0.870 Z: 11 4.630 1.363 0.291 0.274 0.900 0.300 CB 1.194 Z: 8 6.554 1.686 0.509 0.217 1.000 0.714 O 1.357 8 residues pruned to eliminate duplicates Z: 6 3.509 1.322 0.310 0.441 1.000 0.800 CB 0.963 Z: 8 2.823 1.463 0.527 0.151 0.714 0.429 N 1.028 Z: 10 4.736 1.632 0.278 0.459 0.889 0.556 CB 0.888 Z: 7 2.404 1.331 0.361 0.349 0.667 0.667 CB 0.957 Z: 8 4.378 1.919 0.080 0.547 0.571 0.429 CB 1.335 7 residues pruned to eliminate duplicates Z: 12 4.471 1.661 0.003 0.385 0.818 0.455 CB 1.117 Z: 7 2.215 1.621 0.383 0.247 0.667 0.500 N 0.810 Z: 9 2.234 1.443 0.584 0.166 0.750 0.375 N 0.691 Z: 11 6.047 1.581 0.235 0.467 0.800 0.600 CB 1.266 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 2.885 1.370 -0.062 0.490 1.000 0.833 CB 0.926 7 residues pruned to eliminate duplicates Z: 8 5.394 1.818 0.136 0.466 0.857 0.571 CB 1.193 8 residues pruned to eliminate duplicates Z: 9 4.632 1.885 0.069 0.349 0.750 0.375 CB 1.276 9 residues pruned to eliminate duplicates Z: 9 3.141 1.725 0.231 0.372 0.875 0.500 CB 0.685 6 residues pruned to eliminate duplicates Z: 6 2.160 1.378 0.228 0.506 0.800 0.400 O 0.708 Z: 8 6.141 1.446 0.590 0.531 0.857 0.857 CB 1.142 Z: 6 5.454 1.777 0.195 0.323 1.000 0.400 O 1.395 6 residues pruned to eliminate duplicates Z: 6 3.771 1.434 0.192 0.403 1.000 0.200 CB 1.093 6 residues pruned to eliminate duplicates Z: 10 7.623 1.669 0.299 0.693 0.889 0.444 CB 1.105 10 residues pruned to eliminate duplicates Z: 13 9.706 1.654 0.348 0.569 0.917 0.333 CB 1.283 28 residues pruned to eliminate duplicates Z: 6 8.207 1.941 0.457 0.429 1.000 0.800 CB 1.397 Z: 14 4.317 1.885 0.061 0.243 0.769 0.385 CB 1.047 28 residues pruned to eliminate duplicates Z: 6 3.191 1.560 0.351 0.310 0.800 0.600 O 1.045 Z: 15 5.783 1.781 0.140 0.359 0.786 0.286 CB 1.128 20 residues pruned to eliminate duplicates Z: 7 3.553 1.667 0.145 0.396 0.667 0.167 N 1.272 6 residues pruned to eliminate duplicates Z: 7 4.031 1.654 0.622 0.240 0.667 0.667 CB 1.245 7 residues pruned to eliminate duplicates Z: 9 3.486 1.689 0.223 0.191 0.750 0.500 N 1.151 9 residues pruned to eliminate duplicates Z: 9 5.838 1.641 0.465 0.423 0.875 0.500 CB 1.062 6 residues pruned to eliminate duplicates Z: 10 3.225 1.677 -0.071 0.407 0.778 0.333 CB 0.978 10 residues pruned to eliminate duplicates Z: 6 3.299 1.827 0.013 0.622 1.000 0.600 CB 0.710 6 residues pruned to eliminate duplicates Z: 7 5.147 1.757 0.131 0.537 1.000 0.667 CB 1.019 8 residues pruned to eliminate duplicates Z: 9 4.845 1.511 0.078 0.600 1.000 0.500 N 0.956 9 residues pruned to eliminate duplicates Z: 12 6.593 1.673 0.337 0.568 0.727 0.455 CB 1.144 14 residues pruned to eliminate duplicates Z: 11 10.346 1.744 0.281 0.840 1.000 0.700 CB 1.093 9 residues pruned to eliminate duplicates Z: 9 8.668 1.786 0.055 0.820 1.000 0.625 N 1.232 9 residues pruned to eliminate duplicates Z: 10 8.258 1.645 0.391 0.716 0.889 0.556 CB 1.113 10 residues pruned to eliminate duplicates Z: 15 7.235 1.667 0.196 0.575 0.786 0.429 CB 1.148 15 residues pruned to eliminate duplicates Z: 10 6.605 1.952 0.037 0.343 1.000 0.667 CB 1.291 11 residues pruned to eliminate duplicates Z: 7 4.002 1.591 0.234 0.434 0.833 0.500 N 1.069 7 residues pruned to eliminate duplicates Z: 9 11.201 2.112 0.168 0.498 1.000 0.875 CB 1.609 8 residues pruned to eliminate duplicates Z: 6 4.298 1.512 0.226 0.458 1.000 1.000 CB 1.083 Z: 8 9.743 2.094 0.245 0.437 1.000 0.714 CB 1.507 14 residues pruned to eliminate duplicates Z: 10 8.546 1.978 0.269 0.427 0.889 0.667 CB 1.377 10 residues pruned to eliminate duplicates Z: 9 8.662 2.112 -0.011 0.462 1.000 0.625 CB 1.524 9 residues pruned to eliminate duplicates Z: 9 3.333 1.740 -0.073 0.387 0.875 0.500 CB 0.942 9 residues pruned to eliminate duplicates Z: 21 7.552 1.978 0.058 0.327 0.900 0.250 CB 1.084 20 residues pruned to eliminate duplicates Z: 6 6.378 1.659 0.525 0.497 1.000 0.800 CB 1.131 6 residues pruned to eliminate duplicates Z: 20 6.344 1.905 0.181 0.367 0.842 0.368 CB 0.886 20 residues pruned to eliminate duplicates Z: 12 5.965 1.768 0.461 0.299 0.727 0.364 CB 1.198 12 residues pruned to eliminate duplicates Z: 8 4.503 1.899 0.488 0.383 0.714 0.571 CB 0.955 8 residues pruned to eliminate duplicates Z: 18 6.885 1.999 0.224 0.350 0.765 0.471 CB 1.050 18 residues pruned to eliminate duplicates Z: 21 9.896 1.971 0.249 0.481 0.850 0.450 CB 1.078 21 residues pruned to eliminate duplicates Z: 18 7.414 1.980 0.232 0.374 0.882 0.588 CB 0.955 20 residues pruned to eliminate duplicates Z: 8 6.979 1.879 0.270 0.400 0.857 0.429 N 1.432 8 residues pruned to eliminate duplicates Z: 10 7.477 2.032 0.030 0.452 1.000 0.444 CB 1.251 10 residues pruned to eliminate duplicates Z: 10 8.166 2.019 0.373 0.417 0.889 0.556 CB 1.205 10 residues pruned to eliminate duplicates Z: 10 7.821 2.123 0.244 0.492 0.889 0.778 CB 1.119 10 residues pruned to eliminate duplicates Z: 14 8.548 1.990 0.278 0.523 0.769 0.385 CB 1.185 14 residues pruned to eliminate duplicates Z: 17 7.567 1.986 0.145 0.481 0.812 0.562 CB 1.044 17 residues pruned to eliminate duplicates Z: 14 7.897 2.022 0.045 0.608 0.846 0.615 CB 1.105 14 residues pruned to eliminate duplicates Z: 22 10.342 1.981 0.269 0.485 0.857 0.571 CB 1.064 29 residues pruned to eliminate duplicates Z: 9 10.088 1.766 0.319 0.862 1.000 0.750 O 1.124 9 residues pruned to eliminate duplicates Z: 7 6.507 1.781 0.600 0.755 0.833 0.167 CB 0.892 8 residues pruned to eliminate duplicates Z: 8 9.898 1.564 0.966 0.822 1.000 0.429 O 0.921 8 residues pruned to eliminate duplicates Z: 7 2.841 1.360 0.945 0.547 0.667 0.500 O 0.628 7 residues pruned to eliminate duplicates Z: 9 6.766 1.646 0.782 0.681 0.750 0.500 CB 0.921 8 residues pruned to eliminate duplicates Z: 10 13.384 1.831 0.327 0.805 1.000 0.667 O 1.407 10 residues pruned to eliminate duplicates 106 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 12 D: 11 E: 11 F: 6 G: 12 H: 9 I: 27 CC for partial structure against native data = 15.76 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.424, Connect. = 0.626 for dens.mod. cycle 1 = 0.300, Contrast = 0.492, Connect. = 0.655 for dens.mod. cycle 2 = 0.300, Contrast = 0.568, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.582, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.589, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.591, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.593, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.593, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.593, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.592, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 954 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 187 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 3.105 1.835 0.145 0.371 0.667 0.167 CB 1.039 B: 12 10.161 1.787 0.443 0.468 0.909 0.545 CB 1.350 7 residues pruned to eliminate duplicates C: 10 3.635 1.676 0.303 0.876 1.000 0.889 CB 0.403 D: 7 5.984 1.788 0.266 0.791 1.000 0.667 CB 0.836 E: 7 7.603 1.833 0.288 0.590 0.833 0.333 N 1.448 7 1.831 1.358 0.073 0.621 1.000 0.333 CB 0.458 ? F: 8 2.662 1.593 0.082 0.523 0.857 0.429 CB 0.665 G: 6 2.430 1.872 -0.110 0.398 0.800 0.800 CB 0.908 H: 8 5.162 1.746 0.256 0.868 0.857 0.857 CB 0.759 10 residues pruned to eliminate duplicates I: 10 8.299 1.999 0.153 0.438 1.000 0.444 CB 1.279 J: 8 2.773 1.614 0.480 0.273 0.714 0.286 CB 0.795 8 residues pruned to eliminate duplicates K: 8 4.664 1.676 0.472 0.230 0.714 0.429 O 1.370 L: 7 3.773 1.520 0.678 0.311 0.667 0.333 CB 1.117 M: 7 5.350 1.734 0.256 0.801 0.833 0.833 CB 0.925 N: 6 5.352 1.686 0.225 0.522 0.800 0.400 CB 1.417 O: 6 5.211 1.742 0.285 0.402 1.000 0.800 CB 1.153 5 residues pruned to eliminate duplicates P: 11 5.379 1.860 0.245 0.303 0.900 0.300 CB 1.016 8 residues pruned to eliminate duplicates Q: 17 6.562 1.694 0.361 0.296 0.812 0.438 N 1.101 6 residues pruned to eliminate duplicates R: 7 2.630 1.343 0.491 0.330 0.667 0.333 C 0.970 S: 7 8.159 1.586 0.305 0.841 1.000 0.500 O 1.199 T: 8 5.142 1.856 0.306 0.453 0.857 0.571 CB 0.981 8 residues pruned to eliminate duplicates U: 8 5.189 1.769 0.085 0.439 0.857 0.571 O 1.270 7 residues pruned to eliminate duplicates V: 6 5.241 1.847 0.267 0.683 0.800 0.800 CB 1.058 6 residues pruned to eliminate duplicates W: 9 4.595 1.676 0.192 0.746 0.750 0.625 CB 0.870 X: 8 5.301 1.700 0.198 0.619 0.857 0.429 CB 1.026 Y: 7 4.269 1.589 0.452 0.393 0.667 0.500 CB 1.269 10 1.704 1.590 0.466 0.279 0.556 0.222 CB 0.563 ? 6 1.518 1.319 0.143 0.510 0.800 0.600 CB 0.557 ? Z: 8 4.852 1.707 0.453 0.335 1.000 0.429 CB 0.886 Z: 6 3.744 1.835 0.119 0.236 0.800 0.400 CB 1.384 Z: 11 4.139 1.531 0.527 0.292 0.700 0.400 CB 1.010 Z: 8 5.355 1.714 0.262 0.199 1.000 0.571 O 1.339 8 residues pruned to eliminate duplicates Z: 11 9.960 1.581 0.518 0.564 1.000 0.700 CB 1.234 7 residues pruned to eliminate duplicates Z: 15 3.341 1.578 -0.040 0.269 0.714 0.429 CB 1.073 Z: 15 7.365 1.751 0.222 0.337 0.857 0.500 CB 1.283 8 residues pruned to eliminate duplicates Z: 9 2.818 1.617 0.522 0.365 0.625 0.625 CB 0.749 Z: 8 3.428 1.825 0.489 0.315 0.714 0.429 CB 0.818 8 residues pruned to eliminate duplicates Z: 6 2.116 1.292 0.556 0.413 0.800 0.400 O 0.644 Z: 12 7.499 1.548 0.294 0.871 0.909 0.636 CB 0.905 17 residues pruned to eliminate duplicates Z: 7 3.242 1.509 0.665 0.372 0.667 0.333 CB 0.906 Z: 9 3.140 1.654 0.252 0.393 0.500 0.375 N 1.201 9 residues pruned to eliminate duplicates Z: 12 5.322 1.485 0.534 0.211 0.909 0.545 CB 1.089 Z: 7 3.073 1.113 0.490 0.737 0.833 0.667 CB 0.734 Z: 7 3.218 1.632 -0.010 0.561 0.667 0.500 CB 1.150 Using tripeptides from previous cycle as seeds Z: 6 4.447 1.470 0.178 0.458 1.000 0.400 N 1.199 Z: 12 5.507 1.803 0.193 0.269 0.818 0.364 CB 1.227 34 residues pruned to eliminate duplicates Z: 6 3.555 1.545 0.202 0.612 0.800 0.200 CB 0.962 6 residues pruned to eliminate duplicates Z: 10 7.524 1.724 0.346 0.499 0.778 0.444 CB 1.390 10 residues pruned to eliminate duplicates Z: 11 9.163 1.681 0.368 0.496 0.900 0.500 N 1.405 11 residues pruned to eliminate duplicates Z: 10 6.073 1.749 0.343 0.508 0.667 0.444 CB 1.282 10 residues pruned to eliminate duplicates Z: 9 7.430 1.736 0.411 0.485 0.750 0.625 CB 1.450 9 residues pruned to eliminate duplicates Z: 11 6.082 1.715 0.352 0.418 0.700 0.600 CB 1.291 11 residues pruned to eliminate duplicates Z: 9 4.576 1.758 0.368 0.478 0.625 0.500 CB 1.101 9 residues pruned to eliminate duplicates Z: 10 5.328 1.759 0.483 0.355 0.778 0.444 CB 1.024 10 residues pruned to eliminate duplicates Z: 11 6.347 1.835 -0.020 0.493 0.800 0.300 CB 1.406 11 residues pruned to eliminate duplicates Z: 10 5.891 1.918 0.028 0.503 0.778 0.333 CB 1.277 10 residues pruned to eliminate duplicates Z: 8 6.811 1.990 0.053 0.538 0.857 0.286 CB 1.381 8 residues pruned to eliminate duplicates Z: 9 8.935 1.938 0.234 0.474 0.875 0.375 CB 1.550 9 residues pruned to eliminate duplicates Z: 14 6.933 1.613 0.112 0.615 1.000 0.538 CB 0.961 14 residues pruned to eliminate duplicates Z: 12 10.541 1.708 0.271 0.650 1.000 0.545 CB 1.273 11 residues pruned to eliminate duplicates Z: 6 3.049 1.793 0.524 0.484 0.800 0.800 CB 0.634 6 residues pruned to eliminate duplicates Z: 8 2.929 1.929 0.286 0.319 0.857 0.714 CB 0.635 8 residues pruned to eliminate duplicates Z: 8 2.623 1.830 0.632 0.294 0.714 0.286 CB 0.585 8 residues pruned to eliminate duplicates Z: 12 3.851 1.815 0.119 0.337 0.727 0.545 CB 0.938 13 residues pruned to eliminate duplicates Z: 15 4.062 1.843 0.098 0.281 0.714 0.286 CB 0.962 14 residues pruned to eliminate duplicates Z: 7 3.241 1.916 0.079 0.370 0.667 0.333 CB 1.104 7 residues pruned to eliminate duplicates Z: 12 4.221 1.734 0.339 0.254 0.636 0.364 CB 1.143 12 residues pruned to eliminate duplicates Z: 9 2.362 1.841 0.180 0.313 0.625 0.375 CB 0.756 9 residues pruned to eliminate duplicates Z: 6 3.940 1.704 0.574 0.387 0.600 0.400 CB 1.234 Z: 8 7.486 1.708 0.266 0.889 1.000 0.857 CB 0.942 7 residues pruned to eliminate duplicates Z: 7 6.444 1.755 0.273 0.870 1.000 0.833 CB 0.859 7 residues pruned to eliminate duplicates Z: 8 4.891 1.642 0.228 0.643 0.714 0.714 CB 1.123 7 residues pruned to eliminate duplicates Z: 12 8.045 1.580 0.231 0.773 1.000 0.636 CB 0.980 13 residues pruned to eliminate duplicates Z: 11 9.611 1.772 0.281 0.782 1.000 0.600 CB 1.044 12 residues pruned to eliminate duplicates Z: 10 11.023 1.847 0.393 0.836 0.889 0.778 CB 1.202 10 residues pruned to eliminate duplicates Z: 9 9.134 1.804 0.361 0.828 0.875 0.750 CB 1.132 9 residues pruned to eliminate duplicates Z: 6 3.550 1.697 0.345 0.669 0.600 0.600 CB 0.991 6 residues pruned to eliminate duplicates Z: 7 6.645 1.777 0.260 0.659 1.000 0.500 CB 1.044 7 residues pruned to eliminate duplicates Z: 6 4.770 1.796 0.329 0.732 0.800 0.600 CB 0.907 6 residues pruned to eliminate duplicates Z: 9 8.881 2.060 0.120 0.496 1.000 0.750 CB 1.367 14 residues pruned to eliminate duplicates Z: 7 3.892 1.633 0.043 0.394 0.833 0.500 O 1.251 7 residues pruned to eliminate duplicates Z: 12 6.628 1.795 0.184 0.410 0.818 0.455 CB 1.263 12 residues pruned to eliminate duplicates Z: 10 8.313 2.045 0.195 0.456 0.889 0.444 CB 1.334 10 residues pruned to eliminate duplicates Z: 10 8.192 2.037 0.181 0.400 0.889 0.444 CB 1.419 10 residues pruned to eliminate duplicates Z: 6 10.487 1.653 0.740 0.783 1.000 0.600 CB 1.271 Z: 6 8.762 1.928 0.579 0.554 0.800 0.600 CB 1.527 14 residues pruned to eliminate duplicates Z: 7 8.144 2.018 0.220 0.564 0.833 0.667 CB 1.523 Z: 25 10.066 1.881 0.234 0.420 0.792 0.583 CB 1.214 30 residues pruned to eliminate duplicates Z: 11 7.117 1.991 0.235 0.449 0.800 0.700 CB 1.205 11 residues pruned to eliminate duplicates Z: 14 8.354 2.012 0.138 0.555 0.769 0.538 CB 1.247 14 residues pruned to eliminate duplicates Z: 16 9.532 2.017 0.210 0.356 0.867 0.533 CB 1.359 16 residues pruned to eliminate duplicates Z: 19 9.481 1.992 0.269 0.330 0.833 0.333 CB 1.278 19 residues pruned to eliminate duplicates Z: 10 6.451 2.068 0.165 0.443 0.778 0.444 CB 1.216 10 residues pruned to eliminate duplicates Z: 10 7.706 2.100 0.186 0.482 0.889 0.778 CB 1.182 10 residues pruned to eliminate duplicates Z: 17 10.748 1.972 0.331 0.358 0.875 0.438 CB 1.364 16 residues pruned to eliminate duplicates Z: 6 5.642 1.734 0.361 0.825 1.000 1.000 O 0.807 Z: 11 4.075 1.746 0.301 0.471 0.600 0.400 CB 0.974 21 residues pruned to eliminate duplicates Z: 7 8.454 1.873 0.195 0.827 1.000 0.833 CB 1.162 7 residues pruned to eliminate duplicates Z: 30 10.921 1.806 0.489 0.395 0.724 0.310 CB 1.164 30 residues pruned to eliminate duplicates Z: 9 10.032 1.854 0.377 0.738 0.875 0.625 CB 1.283 9 residues pruned to eliminate duplicates Z: 8 8.641 1.881 0.273 0.693 0.857 0.714 CB 1.334 8 residues pruned to eliminate duplicates Z: 30 10.298 1.821 0.366 0.374 0.759 0.517 CB 1.160 27 residues pruned to eliminate duplicates Z: 9 11.477 1.856 0.306 0.839 1.000 0.750 CB 1.251 8 residues pruned to eliminate duplicates 105 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 11 D: 13 E: 11 F: 11 G: 10 H: 31 CC for partial structure against native data = 14.82 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.415, Connect. = 0.624 for dens.mod. cycle 1 = 0.300, Contrast = 0.496, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.566, Connect. = 0.696 for dens.mod. cycle 3 = 0.300, Contrast = 0.579, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.587, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.590, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.592, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.593, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.593, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.593, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 979 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 186 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 7.007 1.997 -0.030 0.460 0.889 0.667 CB 1.413 B: 8 5.368 1.826 0.132 0.461 0.857 0.571 CB 1.191 C: 7 3.909 1.644 -0.062 0.403 0.833 0.333 N 1.374 D: 10 3.093 1.803 0.194 0.313 0.667 0.444 CB 0.884 E: 6 7.990 1.834 0.007 0.858 1.000 0.800 N 1.424 F: 7 4.110 1.820 0.090 0.520 0.833 0.500 CB 0.995 12 residues pruned to eliminate duplicates G: 6 3.304 1.556 0.269 0.672 1.000 0.600 CB 0.638 H: 6 2.374 1.849 -0.192 0.495 0.800 0.400 CB 0.893 I: 8 4.206 1.653 0.597 0.453 0.571 0.429 CB 1.106 J: 11 5.992 1.613 0.333 0.431 0.800 0.600 CB 1.183 8 residues pruned to eliminate duplicates K: 12 6.585 1.719 0.303 0.280 0.818 0.545 O 1.389 L: 9 9.266 1.748 0.108 0.890 1.000 1.000 CB 1.216 6 residues pruned to eliminate duplicates M: 6 2.845 1.978 -0.134 0.695 0.800 0.600 CB 0.777 4 residues pruned to eliminate duplicates N: 6 2.311 1.506 0.654 0.484 0.600 0.600 CB 0.703 O: 7 3.841 1.536 0.390 0.729 1.000 0.667 CB 0.598 P: 9 3.831 1.562 0.095 0.528 0.750 0.500 CB 1.027 9 residues pruned to eliminate duplicates Q: 15 7.389 1.671 0.102 0.531 0.929 0.714 CB 1.120 11 residues pruned to eliminate duplicates R: 10 7.120 1.903 0.184 0.506 0.889 0.556 CB 1.177 S: 8 4.204 1.571 0.557 0.185 0.714 0.143 CB 1.329 T: 6 5.859 1.881 0.354 0.661 0.800 0.600 CB 1.108 8 1.560 1.605 0.202 0.224 0.429 0.429 CB 0.986 ? U: 13 7.014 1.775 0.463 0.287 0.833 0.333 N 1.189 6 residues pruned to eliminate duplicates V: 7 7.255 1.583 0.186 0.852 1.000 1.000 N 1.167 W: 9 8.052 2.055 0.132 0.493 0.875 0.750 CB 1.409 20 residues pruned to eliminate duplicates X: 7 4.209 1.841 0.215 0.392 0.667 0.333 CB 1.291 Y: 9 4.248 1.778 0.113 0.244 0.875 0.375 N 1.166 7 1.083 1.505 0.589 0.145 0.333 0.167 N 0.859 ? Z: 8 6.382 1.810 0.291 0.450 0.857 0.429 N 1.267 10 residues pruned to eliminate duplicates Z: 7 6.950 1.841 0.218 0.446 1.000 0.500 CB 1.338 7 residues pruned to eliminate duplicates Z: 11 3.155 1.385 0.317 0.210 0.800 0.200 N 0.963 Z: 6 5.027 1.835 0.319 0.565 0.600 0.600 CB 1.454 6 residues pruned to eliminate duplicates Z: 8 3.290 1.470 0.474 0.323 0.571 0.286 N 1.221 9 residues pruned to eliminate duplicates Z: 13 5.456 1.613 0.017 0.493 0.833 0.417 CB 1.160 12 residues pruned to eliminate duplicates Z: 16 3.845 1.544 0.409 0.302 0.600 0.400 N 0.949 11 residues pruned to eliminate duplicates Z: 9 2.402 1.308 0.539 0.239 0.625 0.250 N 0.914 Z: 12 4.697 1.800 0.238 0.390 0.727 0.364 CB 0.982 9 residues pruned to eliminate duplicates Z: 8 8.708 2.053 0.250 0.439 1.000 0.857 CB 1.366 8 residues pruned to eliminate duplicates Z: 11 3.870 1.658 0.408 0.536 0.600 0.400 CB 0.843 Z: 8 6.584 1.803 0.226 0.515 0.857 0.286 CB 1.294 6 1.950 1.089 0.680 0.422 0.800 0.400 N 0.646 ? Z: 13 4.147 1.463 0.397 0.281 0.750 0.417 CB 1.000 Z: 9 3.583 1.386 0.411 0.441 0.875 0.750 N 0.787 7 1.496 1.384 0.672 0.245 0.333 0.333 O 1.063 ? Z: 8 4.517 1.721 0.222 0.417 0.857 0.571 CB 1.033 8 residues pruned to eliminate duplicates Z: 7 2.213 1.133 0.168 0.786 0.833 0.667 N 0.637 Z: 6 2.018 1.167 0.784 0.493 0.800 0.400 N 0.546 8 1.907 1.121 0.464 0.316 0.571 0.286 O 0.942 ? Using tripeptides from previous cycle as seeds Z: 9 9.097 1.763 0.396 0.481 0.875 0.375 CB 1.521 9 residues pruned to eliminate duplicates Z: 9 9.731 1.786 0.432 0.522 0.875 0.500 O 1.503 9 residues pruned to eliminate duplicates Z: 6 4.064 1.623 0.129 0.446 1.000 0.200 N 1.048 6 residues pruned to eliminate duplicates Z: 10 7.853 1.672 0.256 0.503 0.889 0.444 CB 1.399 11 residues pruned to eliminate duplicates Z: 6 5.454 1.495 0.703 0.260 1.000 0.400 O 1.260 6 residues pruned to eliminate duplicates Z: 8 11.452 1.874 0.359 0.772 0.857 0.429 CB 1.559 9 residues pruned to eliminate duplicates Z: 8 4.347 1.327 0.480 0.373 0.857 0.571 CB 1.117 7 residues pruned to eliminate duplicates Z: 10 4.441 1.320 0.397 0.719 0.778 0.667 O 0.847 Z: 9 7.375 1.488 0.698 0.703 0.750 0.625 N 1.144 10 residues pruned to eliminate duplicates Z: 6 3.975 1.408 0.793 0.570 0.800 0.400 O 0.823 6 residues pruned to eliminate duplicates Z: 7 2.774 1.456 0.516 0.439 0.667 0.167 O 0.820 7 residues pruned to eliminate duplicates Z: 10 4.390 1.717 -0.014 0.345 0.778 0.333 CB 1.315 10 residues pruned to eliminate duplicates Z: 7 3.233 1.424 0.376 0.380 0.833 0.333 CB 0.918 7 residues pruned to eliminate duplicates Z: 12 5.017 1.773 0.050 0.318 0.818 0.273 CB 1.215 12 residues pruned to eliminate duplicates Z: 6 2.011 1.709 0.370 0.524 1.000 0.200 CB 0.375 6 residues pruned to eliminate duplicates Z: 14 3.194 1.736 0.028 0.277 0.692 0.462 CB 0.923 14 residues pruned to eliminate duplicates Z: 18 4.947 1.719 0.195 0.284 0.706 0.118 CB 1.055 18 residues pruned to eliminate duplicates Z: 10 5.289 1.799 0.352 0.373 0.778 0.333 CB 1.067 10 residues pruned to eliminate duplicates Z: 11 3.483 1.875 0.278 0.378 0.500 0.200 CB 1.047 11 residues pruned to eliminate duplicates Z: 10 5.969 1.872 0.334 0.441 0.778 0.333 CB 1.089 9 residues pruned to eliminate duplicates Z: 17 6.998 1.895 0.375 0.269 0.688 0.188 N 1.271 18 residues pruned to eliminate duplicates Z: 6 4.628 1.742 0.277 0.637 0.800 0.200 CB 1.023 6 residues pruned to eliminate duplicates Z: 8 6.645 1.601 0.214 0.639 1.000 0.571 N 1.134 8 residues pruned to eliminate duplicates Z: 8 6.160 1.696 0.479 0.621 0.714 0.429 N 1.159 8 residues pruned to eliminate duplicates Z: 8 6.028 1.646 0.275 0.713 0.857 0.429 CB 1.044 7 residues pruned to eliminate duplicates Z: 7 6.918 1.642 0.518 0.812 0.833 0.500 CB 1.036 6 residues pruned to eliminate duplicates Z: 7 7.585 1.651 0.491 0.783 0.833 0.500 N 1.177 7 residues pruned to eliminate duplicates Z: 6 5.694 1.657 0.390 0.717 0.800 0.800 N 1.135 6 residues pruned to eliminate duplicates Z: 11 6.116 1.951 0.100 0.413 0.800 0.500 CB 1.234 11 residues pruned to eliminate duplicates Z: 7 7.075 2.042 0.220 0.290 1.000 1.000 CB 1.467 7 residues pruned to eliminate duplicates Z: 7 7.714 2.016 0.204 0.408 1.000 0.333 CB 1.429 8 residues pruned to eliminate duplicates Z: 7 3.371 1.440 0.625 0.310 0.833 0.167 N 0.871 7 residues pruned to eliminate duplicates Z: 9 9.392 2.168 0.082 0.513 1.000 0.750 CB 1.397 8 residues pruned to eliminate duplicates Z: 7 5.838 1.896 0.165 0.391 0.833 0.667 CB 1.454 7 residues pruned to eliminate duplicates Z: 11 4.698 1.851 0.077 0.168 0.800 0.500 N 1.394 7 residues pruned to eliminate duplicates Z: 11 4.888 1.883 0.219 0.253 0.700 0.400 N 1.278 11 residues pruned to eliminate duplicates Z: 11 4.333 1.811 0.207 0.277 0.700 0.200 N 1.153 11 residues pruned to eliminate duplicates Z: 26 8.463 1.806 0.398 0.252 0.720 0.360 CB 1.238 16 residues pruned to eliminate duplicates Z: 7 5.618 1.964 0.197 0.458 0.667 0.333 CB 1.528 7 residues pruned to eliminate duplicates Z: 19 7.723 1.992 0.078 0.275 0.778 0.333 CB 1.407 19 residues pruned to eliminate duplicates Z: 23 8.051 1.929 0.136 0.346 0.727 0.409 CB 1.274 36 residues pruned to eliminate duplicates Z: 6 10.505 2.073 0.481 0.704 1.000 0.600 CB 1.271 6 residues pruned to eliminate duplicates Z: 28 11.676 1.922 0.312 0.318 0.778 0.333 N 1.401 33 residues pruned to eliminate duplicates Z: 8 6.555 1.831 0.317 0.384 0.857 0.571 N 1.356 8 residues pruned to eliminate duplicates Z: 17 9.331 1.909 0.465 0.362 0.688 0.438 N 1.407 17 residues pruned to eliminate duplicates Z: 16 10.783 1.947 0.283 0.390 0.800 0.400 CB 1.566 16 residues pruned to eliminate duplicates Z: 14 8.542 1.982 0.442 0.304 0.769 0.462 N 1.340 14 residues pruned to eliminate duplicates Z: 14 4.869 1.759 0.502 0.222 0.538 0.308 N 1.315 14 residues pruned to eliminate duplicates Z: 11 7.461 1.977 0.215 0.433 0.700 0.300 CB 1.504 11 residues pruned to eliminate duplicates Z: 23 9.646 1.902 0.145 0.358 0.773 0.409 CB 1.425 23 residues pruned to eliminate duplicates Z: 19 12.647 1.946 0.367 0.532 0.833 0.444 CB 1.302 17 residues pruned to eliminate duplicates Z: 8 5.882 1.832 0.219 0.724 0.857 0.429 CB 0.949 8 residues pruned to eliminate duplicates Z: 6 9.533 1.911 0.343 0.762 1.000 0.800 O 1.316 6 residues pruned to eliminate duplicates Z: 7 5.261 1.762 0.296 0.718 0.833 0.833 CB 0.927 7 residues pruned to eliminate duplicates Z: 18 12.218 1.931 0.208 0.602 0.941 0.529 CB 1.225 17 residues pruned to eliminate duplicates 107 residues left after pruning, divided into chains as follows: A: 15 B: 10 C: 9 D: 11 E: 10 F: 11 G: 9 H: 32 CC for partial structure against native data = 16.93 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.417, Connect. = 0.622 for dens.mod. cycle 1 = 0.300, Contrast = 0.490, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.562, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.575, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.582, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.585, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.587, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.589, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.590, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.590, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1003 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 191 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 6.629 1.797 0.392 0.470 0.800 0.400 CB 1.080 B: 8 13.319 1.840 0.587 0.736 1.000 0.714 CB 1.394 10 residues pruned to eliminate duplicates C: 9 6.303 2.009 0.216 0.398 0.875 0.500 CB 1.162 D: 7 6.917 1.712 0.354 0.757 0.833 0.833 CB 1.163 E: 10 6.849 1.750 0.233 0.477 0.889 0.667 CB 1.218 7 residues pruned to eliminate duplicates F: 12 11.436 1.839 0.324 0.687 1.000 0.727 CB 1.194 12 residues pruned to eliminate duplicates G: 6 3.258 1.678 0.192 0.470 0.800 0.400 CB 0.938 H: 6 4.281 1.626 0.607 0.409 0.600 0.600 N 1.343 I: 7 3.571 1.779 -0.070 0.504 1.000 0.667 CB 0.878 J: 6 5.625 1.708 0.756 0.694 0.800 0.600 CB 0.878 K: 9 3.980 1.577 0.401 0.443 0.750 0.375 CB 0.900 L: 10 3.440 1.741 0.107 0.342 0.889 0.556 CB 0.795 7 residues pruned to eliminate duplicates M: 9 8.538 1.778 0.555 0.482 0.875 0.500 N 1.271 7 1.972 1.406 0.503 0.257 0.500 0.333 N 1.007 ? N: 11 3.856 1.649 0.045 0.529 0.700 0.600 CB 0.982 O: 6 3.541 1.782 -0.120 0.469 1.000 0.400 CB 1.041 P: 7 6.637 1.932 0.609 0.588 0.667 0.500 N 1.202 Q: 8 2.113 1.598 -0.338 0.382 1.000 0.429 CB 0.855 8 residues pruned to eliminate duplicates R: 7 2.111 1.299 0.167 0.577 0.833 0.500 CB 0.633 S: 6 2.248 1.939 -0.180 0.301 0.800 0.800 CB 0.987 T: 8 3.149 1.409 0.553 0.252 0.714 0.571 N 1.013 U: 7 6.693 1.774 0.348 0.724 0.667 0.333 N 1.400 8 residues pruned to eliminate duplicates V: 10 3.353 1.470 0.717 0.200 0.778 0.444 CB 0.813 W: 8 6.856 2.050 0.263 0.414 1.000 0.714 CB 1.095 9 residues pruned to eliminate duplicates X: 9 8.292 1.848 0.178 0.588 1.000 0.625 CB 1.238 8 residues pruned to eliminate duplicates Y: 6 4.143 1.516 0.117 0.616 0.800 0.600 O 1.226 Z: 10 7.492 1.733 0.400 0.781 0.889 0.667 CB 0.904 Z: 9 6.902 1.915 0.161 0.703 0.875 0.875 CB 1.042 9 residues pruned to eliminate duplicates Z: 6 2.813 1.640 -0.020 0.317 0.800 0.400 N 1.198 Z: 6 2.370 1.320 0.335 0.301 0.800 0.600 N 0.939 Z: 8 4.353 1.700 0.080 0.534 0.857 0.857 CB 1.011 Z: 9 3.873 1.703 -0.035 0.319 0.750 0.500 CB 1.356 9 residues pruned to eliminate duplicates Z: 8 3.213 1.681 0.413 0.341 0.571 0.429 O 1.063 Z: 11 5.976 1.643 0.554 0.693 0.600 0.500 CB 1.034 8 residues pruned to eliminate duplicates Z: 14 8.258 1.582 0.535 0.348 0.923 0.385 CB 1.205 14 residues pruned to eliminate duplicates Z: 8 4.179 1.656 0.336 0.282 0.714 0.429 CB 1.278 Z: 10 3.142 1.310 0.162 0.291 1.000 0.667 N 0.870 Z: 6 2.172 1.329 -0.003 0.481 0.800 0.600 N 0.934 Z: 7 3.779 1.605 0.475 0.214 0.667 0.333 CB 1.368 Z: 8 2.660 1.338 0.131 0.286 0.857 0.571 N 0.986 7 1.760 1.410 0.270 0.211 0.667 0.333 CB 0.847 ? Z: 7 2.583 1.412 0.351 0.321 0.667 0.333 N 1.010 Z: 8 8.589 1.826 0.574 0.557 0.857 0.714 N 1.247 8 residues pruned to eliminate duplicates Z: 9 2.313 1.342 0.074 0.386 0.750 0.625 CB 0.854 Z: 6 2.227 1.200 0.550 0.291 0.800 0.400 N 0.845 Z: 9 4.095 1.741 0.044 0.276 0.875 0.625 CB 1.174 7 residues pruned to eliminate duplicates Z: 6 5.111 1.420 0.723 0.593 0.800 0.600 O 1.069 6 1.988 1.419 -0.268 0.409 0.800 0.600 CB 1.178 ? Using tripeptides from previous cycle as seeds Z: 6 3.155 1.601 0.127 0.570 0.600 0.400 CB 1.219 6 residues pruned to eliminate duplicates Z: 12 6.475 1.715 0.462 0.430 0.727 0.273 CB 1.152 12 residues pruned to eliminate duplicates Z: 13 10.102 1.834 0.354 0.442 0.917 0.500 CB 1.360 12 residues pruned to eliminate duplicates Z: 7 3.171 1.419 0.465 0.356 0.667 0.333 N 1.091 7 residues pruned to eliminate duplicates Z: 10 10.187 1.730 0.602 0.718 0.778 0.444 CB 1.293 8 residues pruned to eliminate duplicates Z: 10 6.957 1.510 0.506 0.652 0.778 0.444 O 1.138 Z: 11 7.597 1.561 0.500 0.687 0.800 0.700 O 1.081 10 residues pruned to eliminate duplicates Z: 9 8.650 1.671 0.556 0.710 0.750 0.625 O 1.296 9 residues pruned to eliminate duplicates Z: 8 8.367 1.623 0.542 0.707 0.857 0.571 N 1.221 8 residues pruned to eliminate duplicates Z: 7 6.073 1.689 0.649 0.507 0.667 0.500 N 1.326 7 residues pruned to eliminate duplicates Z: 7 7.207 1.604 0.923 0.655 0.833 0.500 O 0.991 12 residues pruned to eliminate duplicates Z: 6 3.408 1.472 0.074 0.473 1.000 0.600 CB 0.991 Z: 10 5.778 1.809 0.227 0.379 0.889 0.444 CB 1.111 14 residues pruned to eliminate duplicates Z: 6 2.359 1.526 0.554 0.301 0.800 0.600 CB 0.695 6 residues pruned to eliminate duplicates Z: 7 2.023 1.501 0.038 0.201 0.833 0.667 CB 0.907 Z: 8 5.931 1.740 0.262 0.814 0.714 0.571 CB 1.087 8 residues pruned to eliminate duplicates Z: 10 4.923 1.486 0.518 0.574 0.778 0.444 N 0.871 10 residues pruned to eliminate duplicates Z: 9 4.722 1.609 0.364 0.559 0.625 0.375 CB 1.149 9 residues pruned to eliminate duplicates Z: 9 9.401 1.742 0.246 0.842 1.000 0.250 CB 1.141 9 residues pruned to eliminate duplicates Z: 7 8.882 1.754 0.410 0.773 1.000 0.667 N 1.152 7 residues pruned to eliminate duplicates Z: 9 4.751 1.581 0.279 0.519 0.750 0.375 N 1.087 9 residues pruned to eliminate duplicates Z: 8 2.948 1.738 0.204 0.531 0.429 0.429 CB 1.205 8 residues pruned to eliminate duplicates Z: 9 7.038 1.769 0.373 0.806 0.750 0.500 N 1.046 9 residues pruned to eliminate duplicates Z: 7 3.223 1.979 -0.052 0.217 0.667 0.333 CB 1.467 8 residues pruned to eliminate duplicates Z: 8 5.403 1.703 0.450 0.269 0.857 0.429 CB 1.254 9 residues pruned to eliminate duplicates Z: 6 7.486 1.965 0.421 0.267 1.000 0.600 CB 1.563 6 residues pruned to eliminate duplicates Z: 7 3.137 1.845 0.041 0.392 0.833 0.500 CB 0.897 6 residues pruned to eliminate duplicates Z: 8 4.422 1.605 0.401 0.573 0.714 0.571 CB 0.970 Z: 12 4.775 1.751 0.197 0.199 0.818 0.364 CB 1.202 13 residues pruned to eliminate duplicates Z: 14 6.190 1.864 0.098 0.230 0.846 0.615 N 1.359 12 residues pruned to eliminate duplicates Z: 8 5.962 1.887 0.389 0.351 0.714 0.143 CB 1.413 8 residues pruned to eliminate duplicates Z: 12 4.177 1.853 0.302 0.253 0.636 0.182 N 1.089 12 residues pruned to eliminate duplicates Z: 7 4.025 1.888 0.323 0.358 0.667 0.333 CB 1.150 7 residues pruned to eliminate duplicates Z: 7 7.498 1.926 0.437 0.393 0.833 0.333 CB 1.487 11 residues pruned to eliminate duplicates Z: 11 5.801 1.881 0.295 0.279 0.800 0.000 CB 1.208 10 residues pruned to eliminate duplicates Z: 21 7.387 1.947 0.045 0.385 0.800 0.300 CB 1.146 18 residues pruned to eliminate duplicates Z: 6 6.450 2.000 0.060 0.652 0.800 0.800 N 1.476 6 residues pruned to eliminate duplicates Z: 10 6.455 2.136 -0.025 0.454 0.889 0.667 CB 1.220 10 residues pruned to eliminate duplicates Z: 9 5.124 1.929 -0.062 0.459 0.875 0.625 CB 1.194 9 residues pruned to eliminate duplicates Z: 7 3.680 1.964 0.229 0.526 0.500 0.500 CB 1.213 7 residues pruned to eliminate duplicates Z: 22 7.022 1.851 0.111 0.239 0.810 0.381 CB 1.246 22 residues pruned to eliminate duplicates Z: 16 8.460 1.954 0.252 0.396 0.733 0.333 N 1.359 16 residues pruned to eliminate duplicates Z: 10 5.726 2.049 0.415 0.325 0.556 0.111 N 1.436 10 residues pruned to eliminate duplicates Z: 14 9.627 1.941 0.340 0.399 0.846 0.231 N 1.350 14 residues pruned to eliminate duplicates Z: 10 6.132 2.015 0.374 0.348 0.667 0.222 N 1.305 10 residues pruned to eliminate duplicates Z: 12 4.729 1.928 0.401 0.241 0.545 0.182 CB 1.307 12 residues pruned to eliminate duplicates Z: 15 6.873 1.815 0.133 0.485 0.786 0.143 CB 1.154 15 residues pruned to eliminate duplicates Z: 7 4.076 1.615 0.445 0.415 0.833 0.167 CB 0.936 7 residues pruned to eliminate duplicates Z: 14 5.372 1.791 0.232 0.381 0.769 0.231 CB 0.996 14 residues pruned to eliminate duplicates Z: 18 9.390 1.959 0.270 0.559 0.765 0.294 CB 1.130 19 residues pruned to eliminate duplicates Z: 7 7.015 1.843 0.281 0.834 1.000 0.500 CB 0.910 7 residues pruned to eliminate duplicates Z: 7 7.348 1.856 0.530 0.784 1.000 0.500 CB 0.822 7 residues pruned to eliminate duplicates Z: 8 6.773 1.798 0.312 0.818 0.857 0.714 CB 0.961 7 residues pruned to eliminate duplicates 106 residues left after pruning, divided into chains as follows: A: 14 B: 10 C: 6 D: 10 E: 10 F: 9 G: 33 H: 14 CC for partial structure against native data = 16.10 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.414, Connect. = 0.620 for dens.mod. cycle 1 = 0.300, Contrast = 0.485, Connect. = 0.658 for dens.mod. cycle 2 = 0.300, Contrast = 0.559, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.573, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.580, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.583, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.586, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.587, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.588, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.588, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 983 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 189 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 8.771 1.896 0.239 0.558 0.875 0.750 CB 1.425 B: 14 8.388 1.796 0.112 0.556 0.923 0.615 CB 1.195 9 residues pruned to eliminate duplicates C: 10 3.625 1.719 -0.127 0.469 0.889 0.444 CB 0.935 D: 6 6.957 1.871 0.534 0.682 0.800 0.800 CB 1.147 E: 11 9.489 1.554 0.328 0.845 1.000 0.900 N 1.081 F: 10 2.242 1.714 -0.142 0.316 0.778 0.333 CB 0.801 10 residues pruned to eliminate duplicates G: 6 5.096 1.905 0.176 0.814 0.800 0.800 CB 0.968 H: 9 9.379 2.098 0.220 0.526 1.000 0.625 CB 1.263 I: 7 4.437 1.659 0.273 0.360 1.000 0.500 CB 0.997 J: 11 4.961 1.749 0.041 0.386 0.900 0.700 CB 1.080 K: 11 11.009 1.866 0.308 0.571 1.000 0.600 CB 1.332 12 residues pruned to eliminate duplicates 6 1.458 1.442 0.656 0.327 0.400 0.400 CB 0.826 ? L: 9 5.830 1.849 0.068 0.503 0.750 0.625 O 1.387 9 residues pruned to eliminate duplicates M: 12 8.414 1.885 -0.067 0.569 1.000 0.636 CB 1.350 12 residues pruned to eliminate duplicates N: 13 4.879 1.717 0.158 0.316 0.667 0.333 CB 1.301 O: 8 6.568 1.430 0.393 0.827 0.857 0.714 O 1.095 P: 8 4.633 1.819 0.304 0.524 0.571 0.429 CB 1.262 8 residues pruned to eliminate duplicates Q: 8 5.166 1.723 0.182 0.492 0.857 0.857 CB 1.128 R: 8 4.542 1.792 0.356 0.525 0.714 0.571 CB 0.965 S: 8 2.749 1.462 0.425 0.301 0.857 0.286 CB 0.727 T: 7 2.578 1.367 0.626 0.411 0.667 0.667 CB 0.780 U: 6 2.901 1.585 -0.016 0.809 0.600 0.400 O 1.060 6 residues pruned to eliminate duplicates V: 9 7.046 1.952 0.316 0.409 1.000 0.875 CB 1.067 9 residues pruned to eliminate duplicates W: 9 3.586 1.595 0.152 0.512 0.625 0.375 CB 1.091 9 residues pruned to eliminate duplicates X: 6 2.758 1.386 0.785 0.292 0.600 0.400 CB 1.050 Y: 7 3.301 1.652 0.058 0.770 1.000 1.000 CB 0.607 Z: 15 5.864 1.651 -0.056 0.365 0.929 0.571 CB 1.252 Z: 10 2.965 1.467 0.200 0.270 0.778 0.222 CB 0.938 Z: 7 2.474 1.639 0.344 0.254 0.500 0.333 CB 1.217 7 residues pruned to eliminate duplicates Z: 8 3.197 1.315 0.150 0.332 0.857 0.429 CB 1.121 8 1.834 1.177 0.256 0.261 0.714 0.286 CB 0.863 ? Z: 6 2.843 1.533 0.461 0.191 0.600 0.600 CA 1.371 Z: 8 2.373 1.403 0.296 0.544 0.714 0.429 CB 0.661 Z: 6 3.223 1.404 0.637 0.470 0.600 0.400 O 1.077 Z: 11 3.726 1.433 0.424 0.322 0.700 0.400 CB 1.004 10 residues pruned to eliminate duplicates Z: 9 2.854 1.583 0.231 0.173 0.625 0.375 CB 1.229 Z: 14 7.559 1.525 0.623 0.444 0.769 0.615 CB 1.166 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 8.588 1.814 0.451 0.432 0.769 0.462 CB 1.261 14 residues pruned to eliminate duplicates Z: 13 10.804 1.853 0.215 0.564 1.000 0.500 CB 1.302 13 residues pruned to eliminate duplicates Z: 17 9.522 1.638 0.277 0.424 0.938 0.625 N 1.315 17 residues pruned to eliminate duplicates Z: 12 11.198 1.859 0.302 0.544 0.909 0.364 CB 1.469 12 residues pruned to eliminate duplicates Z: 12 11.716 1.886 0.252 0.514 1.000 0.545 CB 1.475 12 residues pruned to eliminate duplicates Z: 12 12.277 1.922 0.251 0.537 1.000 0.636 CB 1.484 12 residues pruned to eliminate duplicates Z: 14 6.746 1.794 0.073 0.414 0.923 0.538 CB 1.153 14 residues pruned to eliminate duplicates Z: 14 9.887 1.846 0.190 0.500 0.923 0.462 CB 1.352 14 residues pruned to eliminate duplicates Z: 13 7.252 1.848 0.069 0.407 0.833 0.417 CB 1.401 13 residues pruned to eliminate duplicates Z: 14 7.154 1.831 0.111 0.494 0.846 0.462 CB 1.160 14 residues pruned to eliminate duplicates Z: 13 10.692 1.856 0.142 0.558 1.000 0.750 CB 1.377 13 residues pruned to eliminate duplicates Z: 13 7.771 1.870 0.261 0.506 0.750 0.500 CB 1.261 13 residues pruned to eliminate duplicates Z: 9 7.271 1.860 0.173 0.622 0.750 0.500 CB 1.401 13 residues pruned to eliminate duplicates Z: 7 10.977 1.788 0.617 0.791 0.833 0.500 O 1.440 8 residues pruned to eliminate duplicates Z: 7 9.624 1.764 0.576 0.786 0.833 0.500 O 1.319 7 residues pruned to eliminate duplicates Z: 7 9.121 1.531 0.575 0.817 1.000 0.667 O 1.173 7 residues pruned to eliminate duplicates Z: 7 12.287 1.736 0.485 0.806 1.000 0.667 O 1.490 7 residues pruned to eliminate duplicates Z: 7 5.705 1.689 0.320 0.684 0.833 0.000 N 1.059 7 residues pruned to eliminate duplicates Z: 8 8.712 1.727 0.468 0.687 1.000 0.429 N 1.095 8 residues pruned to eliminate duplicates Z: 9 7.081 1.687 0.435 0.786 0.875 0.375 N 0.918 9 residues pruned to eliminate duplicates Z: 8 6.031 1.563 0.418 0.585 1.000 0.429 N 0.948 6 residues pruned to eliminate duplicates Z: 9 8.942 1.675 0.425 0.859 1.000 0.750 N 0.975 9 residues pruned to eliminate duplicates Z: 6 3.112 1.700 0.446 0.487 0.600 0.600 N 0.956 6 residues pruned to eliminate duplicates Z: 6 9.726 1.678 0.876 0.773 1.000 0.800 N 1.085 8 residues pruned to eliminate duplicates Z: 12 4.724 1.836 0.109 0.346 0.818 0.091 CB 1.010 12 residues pruned to eliminate duplicates Z: 8 3.851 1.872 0.089 0.182 0.857 0.714 CB 1.221 8 residues pruned to eliminate duplicates Z: 10 7.106 1.976 0.245 0.352 1.000 0.667 CB 1.130 10 residues pruned to eliminate duplicates Z: 10 6.583 2.012 0.204 0.334 1.000 0.556 CB 1.086 10 residues pruned to eliminate duplicates Z: 10 7.138 1.993 0.204 0.350 1.000 0.667 CB 1.167 10 residues pruned to eliminate duplicates Z: 10 7.621 2.014 0.214 0.345 1.000 0.778 CB 1.230 10 residues pruned to eliminate duplicates Z: 10 6.841 1.992 0.114 0.346 1.000 0.778 CB 1.215 9 residues pruned to eliminate duplicates Z: 7 5.328 1.901 0.272 0.467 0.833 0.333 CB 1.116 7 residues pruned to eliminate duplicates Z: 6 3.779 1.717 0.096 0.426 0.800 0.400 CB 1.213 6 residues pruned to eliminate duplicates Z: 11 5.393 1.863 0.399 0.271 0.700 0.300 CB 1.213 9 residues pruned to eliminate duplicates Z: 6 5.640 1.675 0.628 0.573 0.800 0.400 CB 1.078 6 residues pruned to eliminate duplicates Z: 10 4.641 1.888 0.436 0.307 0.667 0.222 CB 1.060 10 residues pruned to eliminate duplicates Z: 14 4.794 1.829 0.177 0.264 0.615 0.231 CB 1.313 8 residues pruned to eliminate duplicates Z: 9 6.851 1.834 0.304 0.572 0.750 0.625 CB 1.260 14 residues pruned to eliminate duplicates Z: 24 8.021 1.935 0.171 0.269 0.739 0.348 CB 1.299 17 residues pruned to eliminate duplicates Z: 6 7.741 1.981 0.128 0.590 1.000 0.400 CB 1.422 6 residues pruned to eliminate duplicates Z: 17 7.771 1.985 0.194 0.292 0.812 0.438 CB 1.274 17 residues pruned to eliminate duplicates Z: 26 9.172 1.868 0.246 0.285 0.760 0.320 N 1.320 30 residues pruned to eliminate duplicates Z: 6 4.218 1.678 0.456 0.262 0.800 0.200 N 1.266 6 residues pruned to eliminate duplicates Z: 13 8.660 1.947 0.055 0.519 0.833 0.333 CB 1.434 13 residues pruned to eliminate duplicates Z: 13 8.393 1.929 0.141 0.356 0.917 0.500 N 1.403 13 residues pruned to eliminate duplicates Z: 10 6.334 2.045 0.366 0.323 0.667 0.222 CB 1.378 10 residues pruned to eliminate duplicates Z: 8 4.157 1.750 0.381 0.634 0.714 0.286 CB 0.803 8 residues pruned to eliminate duplicates Z: 13 8.526 1.995 0.454 0.436 0.750 0.417 CB 1.208 13 residues pruned to eliminate duplicates Z: 6 3.922 1.834 0.293 0.646 0.600 0.400 CB 1.076 Z: 9 8.090 1.813 0.411 0.732 1.000 0.500 CB 0.908 15 residues pruned to eliminate duplicates Z: 6 8.018 1.820 0.466 0.772 1.000 0.600 CB 1.056 6 residues pruned to eliminate duplicates Z: 7 5.697 1.686 0.497 0.779 1.000 0.500 CB 0.721 7 residues pruned to eliminate duplicates Z: 17 9.196 1.857 0.313 0.434 0.875 0.375 N 1.154 17 residues pruned to eliminate duplicates Z: 17 11.681 1.920 0.255 0.497 0.938 0.562 CB 1.296 16 residues pruned to eliminate duplicates Z: 10 5.177 1.564 0.000 0.514 1.000 0.444 CB 1.088 10 residues pruned to eliminate duplicates Z: 8 4.978 1.641 0.373 0.250 0.857 0.286 CB 1.299 8 residues pruned to eliminate duplicates Z: 9 4.429 1.553 0.311 0.264 0.875 0.250 CB 1.149 9 residues pruned to eliminate duplicates Z: 15 6.270 1.634 0.044 0.403 0.929 0.500 CB 1.171 20 residues pruned to eliminate duplicates Z: 8 3.960 1.471 0.460 0.477 0.857 0.714 CB 0.831 11 residues pruned to eliminate duplicates 91 residues left after pruning, divided into chains as follows: A: 14 B: 13 C: 7 D: 11 E: 30 F: 16 CC for partial structure against native data = 13.10 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.424, Connect. = 0.618 for dens.mod. cycle 1 = 0.300, Contrast = 0.501, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 0.564, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.576, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.581, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.583, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.585, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.586, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.587, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.587, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 994 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 209 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 2.509 1.930 0.320 0.308 0.600 0.400 CB 0.908 B: 8 2.612 1.791 -0.127 0.405 0.714 0.571 CB 0.976 C: 12 5.751 1.773 0.183 0.442 0.818 0.636 CB 1.072 D: 12 7.472 1.838 0.088 0.558 1.000 0.636 CB 1.064 12 residues pruned to eliminate duplicates E: 7 6.470 1.573 1.100 0.347 0.833 0.333 N 1.133 F: 8 6.699 1.754 0.121 0.845 1.000 0.857 O 0.958 G: 6 2.745 1.827 -0.027 0.319 0.800 0.600 CB 1.055 H: 6 3.295 1.647 -0.010 0.427 0.800 0.600 N 1.219 I: 12 4.039 1.654 0.341 0.415 0.909 0.455 CB 0.660 8 residues pruned to eliminate duplicates J: 8 6.907 1.976 0.247 0.610 0.714 0.429 CB 1.337 K: 7 8.125 1.682 0.257 0.741 1.000 0.833 N 1.264 L: 7 3.260 1.878 0.300 0.404 0.667 0.333 CB 0.904 M: 11 3.352 1.680 0.513 0.209 0.600 0.500 CB 0.980 6 1.948 1.432 -0.098 0.410 0.800 0.400 CB 0.927 ? N: 8 4.686 1.736 0.275 0.329 1.000 0.714 CB 0.966 O: 7 2.862 1.524 0.219 0.717 0.833 0.667 CB 0.620 P: 17 6.894 1.593 0.495 0.256 0.812 0.375 CB 1.178 16 residues pruned to eliminate duplicates Q: 11 8.917 1.896 0.247 0.547 0.900 0.300 CB 1.265 R: 6 2.561 1.509 0.013 0.390 1.000 0.400 N 0.842 S: 11 8.311 1.917 -0.017 0.593 1.000 0.600 CB 1.275 12 residues pruned to eliminate duplicates T: 7 3.410 1.535 0.051 0.335 1.000 0.833 N 1.033 6 1.988 1.459 0.708 0.299 0.800 0.600 CB 0.559 ? U: 7 2.614 1.663 0.128 0.419 0.667 0.333 CB 0.929 V: 7 3.747 1.959 0.279 0.408 0.667 0.667 CB 1.009 W: 6 5.048 1.804 -0.185 0.861 1.000 0.800 O 1.129 6 residues pruned to eliminate duplicates X: 8 4.197 1.422 0.580 0.346 0.714 0.286 O 1.168 6 residues pruned to eliminate duplicates Y: 7 3.059 1.704 0.322 0.207 0.833 0.333 CB 0.940 Z: 6 3.390 1.317 0.235 0.466 1.000 0.800 O 0.964 5 residues pruned to eliminate duplicates Z: 8 7.422 1.486 0.583 0.748 0.857 0.571 CB 1.116 Z: 7 3.121 1.508 0.152 0.425 0.833 0.500 CB 0.951 Z: 8 2.972 1.377 0.482 0.244 0.714 0.571 CB 1.036 7 residues pruned to eliminate duplicates Z: 16 6.445 1.726 0.192 0.304 0.867 0.467 CB 1.160 Z: 8 6.164 1.735 0.721 0.393 0.714 0.571 N 1.224 6 residues pruned to eliminate duplicates 6 1.284 1.619 0.557 0.239 0.600 0.400 CB 0.514 ? Z: 8 5.196 1.933 0.034 0.584 0.857 0.571 CB 1.057 8 residues pruned to eliminate duplicates Z: 6 5.265 1.776 0.719 0.688 0.800 0.800 CB 0.812 6 residues pruned to eliminate duplicates Z: 6 3.622 1.462 0.720 0.351 0.800 0.400 O 0.946 Z: 10 4.277 1.621 0.063 0.224 0.889 0.444 O 1.285 Z: 8 3.691 1.613 0.033 0.451 0.857 0.714 CB 1.027 7 residues pruned to eliminate duplicates Z: 9 6.588 1.647 0.414 0.566 0.875 0.375 O 1.072 Z: 8 2.109 1.513 0.075 0.238 0.571 0.429 CB 1.164 Z: 7 5.558 1.760 0.196 0.816 1.000 0.500 CB 0.819 Z: 9 3.324 1.573 0.432 0.297 0.625 0.500 N 1.047 Z: 11 3.904 1.604 0.040 0.478 0.900 0.300 CB 0.840 11 residues pruned to eliminate duplicates Z: 12 2.694 1.715 0.293 0.170 0.545 0.364 N 1.002 7 1.468 1.237 0.487 0.246 0.667 0.333 CB 0.656 ? Z: 8 3.871 1.439 0.439 0.429 0.714 0.714 N 1.064 Z: 9 6.090 1.654 0.743 0.359 0.875 0.500 CB 0.994 Z: 6 2.085 1.400 0.131 0.459 0.800 0.400 CB 0.768 Z: 6 4.026 1.772 0.126 0.447 1.000 0.800 CB 0.953 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.583 1.432 0.537 0.171 0.800 0.600 CB 0.978 Z: 6 3.216 1.680 0.341 0.252 0.800 0.600 CB 1.061 Z: 8 9.489 1.814 0.218 0.649 1.000 0.714 CB 1.413 10 residues pruned to eliminate duplicates Z: 6 2.001 1.095 0.883 0.298 0.800 0.800 N 0.679 Z: 6 5.094 1.478 0.281 0.466 1.000 0.600 O 1.246 6 residues pruned to eliminate duplicates Z: 6 8.386 1.880 0.321 0.620 1.000 0.600 CB 1.348 6 residues pruned to eliminate duplicates Z: 15 9.798 1.761 0.471 0.383 0.929 0.571 CB 1.232 12 residues pruned to eliminate duplicates Z: 8 7.184 1.681 0.279 0.696 0.857 0.429 O 1.232 Z: 7 11.093 1.903 0.191 0.790 1.000 0.667 O 1.549 8 residues pruned to eliminate duplicates Z: 9 7.580 1.602 0.330 0.710 0.875 0.500 O 1.188 9 residues pruned to eliminate duplicates Z: 9 6.290 1.639 0.359 0.474 0.750 0.500 N 1.368 9 residues pruned to eliminate duplicates Z: 7 9.797 1.833 0.544 0.668 0.833 0.667 O 1.453 7 residues pruned to eliminate duplicates Z: 6 6.954 1.879 0.232 0.703 0.800 0.600 N 1.395 6 residues pruned to eliminate duplicates Z: 12 4.737 1.455 0.400 0.515 0.636 0.364 CB 1.085 12 residues pruned to eliminate duplicates Z: 6 5.985 1.833 -0.013 0.855 1.000 0.600 N 1.092 6 residues pruned to eliminate duplicates Z: 11 9.289 1.736 0.264 0.698 1.000 0.700 CB 1.117 8 residues pruned to eliminate duplicates Z: 10 8.558 1.773 0.632 0.825 0.889 0.333 N 0.837 11 residues pruned to eliminate duplicates Z: 10 9.261 1.674 0.344 0.846 0.889 0.556 N 1.147 9 residues pruned to eliminate duplicates Z: 12 11.620 1.674 0.284 0.874 1.000 0.727 CB 1.187 11 residues pruned to eliminate duplicates Z: 10 11.485 1.831 0.344 0.855 1.000 0.556 N 1.148 11 residues pruned to eliminate duplicates Z: 7 3.678 1.446 0.076 0.524 1.000 0.667 O 0.942 7 residues pruned to eliminate duplicates Z: 10 4.904 1.889 -0.015 0.241 1.000 0.556 CB 1.185 10 residues pruned to eliminate duplicates Z: 6 6.918 1.920 0.237 0.512 1.000 0.400 CB 1.288 Z: 21 7.022 1.961 -0.016 0.269 0.750 0.400 CB 1.411 10 residues pruned to eliminate duplicates Z: 19 6.409 1.885 0.232 0.224 0.667 0.222 CB 1.347 19 residues pruned to eliminate duplicates Z: 14 4.471 1.811 0.438 0.228 0.538 0.154 N 1.215 14 residues pruned to eliminate duplicates Z: 18 5.370 1.817 0.270 0.225 0.647 0.118 CB 1.202 18 residues pruned to eliminate duplicates Z: 17 4.207 1.801 -0.005 0.130 0.750 0.250 CB 1.242 17 residues pruned to eliminate duplicates Z: 13 5.054 1.886 -0.029 0.365 0.750 0.417 CB 1.228 13 residues pruned to eliminate duplicates Z: 23 7.301 1.940 0.144 0.215 0.682 0.409 CB 1.439 23 residues pruned to eliminate duplicates Z: 10 5.574 2.089 0.030 0.346 0.667 0.444 O 1.531 10 residues pruned to eliminate duplicates Z: 19 7.303 1.933 0.375 0.246 0.611 0.389 CB 1.421 46 residues pruned to eliminate duplicates Z: 7 8.872 2.070 0.139 0.750 1.000 0.500 CB 1.229 11 residues pruned to eliminate duplicates Z: 12 5.193 2.015 0.042 0.245 0.727 0.364 CB 1.377 12 residues pruned to eliminate duplicates Z: 10 7.084 2.171 -0.007 0.345 0.778 0.556 CB 1.666 10 residues pruned to eliminate duplicates Z: 12 6.673 1.994 0.089 0.427 0.818 0.545 CB 1.221 12 residues pruned to eliminate duplicates Z: 9 7.045 2.132 -0.016 0.388 0.875 0.625 CB 1.528 9 residues pruned to eliminate duplicates Z: 15 6.553 2.001 0.207 0.359 0.643 0.429 N 1.314 7 residues pruned to eliminate duplicates Z: 16 8.026 1.966 0.227 0.353 0.733 0.333 N 1.374 14 residues pruned to eliminate duplicates Z: 16 8.066 1.922 0.290 0.370 0.733 0.400 N 1.316 16 residues pruned to eliminate duplicates Z: 17 9.383 1.966 0.265 0.380 0.812 0.375 N 1.320 27 residues pruned to eliminate duplicates Z: 6 6.634 1.812 0.271 0.451 1.000 0.400 N 1.355 6 residues pruned to eliminate duplicates Z: 6 6.488 1.766 0.631 0.585 0.800 0.400 N 1.160 6 residues pruned to eliminate duplicates Z: 6 4.960 1.796 0.450 0.359 0.800 0.800 CB 1.240 Z: 8 3.288 1.546 0.518 0.228 0.857 0.429 CB 0.849 7 residues pruned to eliminate duplicates Z: 9 4.232 1.725 0.466 0.268 0.750 0.250 CB 1.027 16 residues pruned to eliminate duplicates Z: 12 6.015 1.704 0.365 0.320 0.818 0.182 CB 1.162 9 residues pruned to eliminate duplicates Z: 6 3.027 1.765 -0.084 0.422 0.800 0.200 CB 1.135 6 residues pruned to eliminate duplicates Z: 9 2.200 1.677 -0.041 0.289 0.750 0.500 CB 0.818 Z: 12 5.762 1.692 0.418 0.314 0.727 0.364 CB 1.224 6 residues pruned to eliminate duplicates Z: 13 6.507 1.689 0.325 0.389 0.833 0.417 CB 1.133 30 residues pruned to eliminate duplicates Z: 9 5.138 1.531 0.392 0.619 0.750 0.625 CB 1.016 9 residues pruned to eliminate duplicates Z: 7 6.136 1.798 0.644 0.419 0.667 0.000 N 1.383 Z: 10 3.664 1.484 0.525 0.291 0.889 0.333 CB 0.767 6 residues pruned to eliminate duplicates Z: 6 3.681 1.409 0.406 0.459 1.000 0.600 CB 0.866 6 residues pruned to eliminate duplicates 88 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 10 D: 15 E: 7 F: 11 G: 30 CC for partial structure against native data = 13.06 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.426, Connect. = 0.612 for dens.mod. cycle 1 = 0.300, Contrast = 0.506, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 0.569, Connect. = 0.696 for dens.mod. cycle 3 = 0.300, Contrast = 0.579, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.584, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.586, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.587, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.588, Connect. = 0.716 for dens.mod. cycle 8 = 0.300, Contrast = 0.589, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.589, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 998 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 187 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.246 1.934 0.166 0.828 1.000 1.000 N 1.231 B: 7 5.641 1.945 -0.006 0.360 1.000 0.667 CB 1.385 C: 8 7.884 1.741 0.292 0.850 1.000 0.857 O 0.981 D: 9 7.106 1.461 0.434 0.683 0.875 0.625 O 1.158 E: 10 8.125 1.734 0.649 0.561 0.889 0.444 CB 1.004 F: 14 7.037 1.678 0.128 0.354 0.923 0.615 CB 1.307 G: 6 4.322 1.576 0.495 0.353 0.800 0.200 O 1.203 5 residues pruned to eliminate duplicates H: 6 4.789 1.543 0.807 0.402 0.800 0.600 N 1.064 I: 9 4.917 1.675 -0.159 0.774 0.875 0.750 CB 1.108 9 residues pruned to eliminate duplicates J: 8 9.983 1.880 0.409 0.702 0.857 0.714 CB 1.383 K: 8 9.427 1.697 0.594 0.740 0.857 0.571 N 1.240 6 1.436 1.400 0.466 0.100 0.800 0.400 CB 0.652 ? L: 6 4.305 1.941 -0.122 0.478 1.000 0.400 CB 1.155 6 residues pruned to eliminate duplicates M: 6 4.050 1.915 0.234 0.352 0.600 0.600 O 1.499 N: 15 5.385 1.679 0.097 0.430 0.929 0.429 CB 0.905 O: 7 9.405 1.783 0.369 0.815 1.000 0.833 CB 1.195 7 residues pruned to eliminate duplicates P: 6 2.005 1.150 0.617 0.354 0.800 0.600 CB 0.706 Q: 7 4.158 1.662 0.346 0.324 0.833 0.500 O 1.105 R: 8 5.726 1.724 0.088 0.694 0.857 0.571 O 1.128 8 residues pruned to eliminate duplicates S: 12 8.261 1.791 0.069 0.585 1.000 0.455 CB 1.199 15 residues pruned to eliminate duplicates T: 8 2.156 1.716 0.105 0.515 0.714 0.571 CB 0.593 U: 7 3.312 1.625 0.344 0.395 0.667 0.667 CB 1.037 V: 7 5.042 1.743 0.621 0.417 0.667 0.333 CB 1.192 6 residues pruned to eliminate duplicates W: 6 2.603 1.427 0.120 0.442 0.800 0.400 CB 0.966 8 1.733 1.509 0.138 0.258 0.714 0.429 CB 0.704 ? X: 13 8.485 1.676 0.342 0.552 1.000 0.500 CB 1.035 12 residues pruned to eliminate duplicates Y: 9 4.598 1.547 0.348 0.376 0.750 0.500 O 1.187 7 residues pruned to eliminate duplicates 7 0.732 1.457 0.111 0.392 0.500 0.333 CB 0.414 ? Z: 7 6.694 1.929 0.074 0.553 0.833 0.500 CB 1.503 7 residues pruned to eliminate duplicates Z: 6 3.330 1.521 0.640 0.341 0.600 0.600 CB 1.184 Z: 6 5.071 1.518 0.730 0.405 1.000 0.200 O 0.955 8 1.676 1.377 0.335 0.212 0.714 0.714 CB 0.678 ? Z: 6 10.182 1.893 0.289 0.827 1.000 0.800 O 1.406 6 residues pruned to eliminate duplicates Z: 6 5.355 1.901 0.106 0.421 1.000 0.800 CB 1.236 6 residues pruned to eliminate duplicates Z: 7 7.317 1.788 0.022 0.800 1.000 1.000 CB 1.258 7 residues pruned to eliminate duplicates Z: 16 11.894 1.679 0.647 0.517 0.933 0.600 CB 1.169 16 residues pruned to eliminate duplicates Z: 6 2.819 1.266 0.310 0.449 0.800 0.600 N 1.001 Z: 16 5.706 1.657 0.286 0.276 0.733 0.400 N 1.215 17 residues pruned to eliminate duplicates Z: 14 3.092 1.573 0.116 0.127 0.769 0.308 CB 1.013 Z: 9 3.851 1.435 0.379 0.436 0.750 0.625 N 0.980 Z: 7 2.109 1.614 0.584 0.188 0.500 0.333 CB 0.979 Z: 6 2.661 1.618 0.383 0.101 1.000 0.800 CB 0.885 Z: 9 4.271 1.614 0.477 0.329 0.750 0.500 N 1.018 Z: 8 5.362 1.795 0.094 0.713 0.714 0.571 N 1.190 9 residues pruned to eliminate duplicates Z: 6 5.239 1.303 0.599 0.526 1.000 0.800 O 1.097 Z: 6 2.579 1.688 0.194 0.509 0.600 0.600 CB 0.946 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 8.875 1.733 0.641 0.698 0.750 0.625 CB 1.228 9 residues pruned to eliminate duplicates Z: 8 12.036 1.684 0.840 0.751 1.000 0.714 CB 1.174 8 residues pruned to eliminate duplicates Z: 7 6.363 1.786 0.186 0.700 1.000 0.500 N 1.022 7 residues pruned to eliminate duplicates Z: 6 10.219 1.802 0.971 0.621 0.800 0.600 CB 1.435 6 residues pruned to eliminate duplicates Z: 7 9.895 1.781 0.531 0.773 1.000 0.500 N 1.163 8 residues pruned to eliminate duplicates Z: 6 2.600 1.475 0.257 0.342 1.000 0.800 CB 0.745 12 residues pruned to eliminate duplicates Z: 6 5.337 1.571 0.382 0.381 1.000 0.400 CB 1.248 Z: 11 7.602 1.790 0.207 0.489 0.900 0.400 CB 1.250 21 residues pruned to eliminate duplicates Z: 6 4.869 1.444 0.463 0.358 1.000 0.800 N 1.201 6 residues pruned to eliminate duplicates Z: 9 9.855 1.799 0.245 0.642 1.000 0.875 CB 1.362 9 residues pruned to eliminate duplicates Z: 7 4.781 1.415 0.350 0.616 0.833 0.667 N 1.099 Z: 8 10.207 1.781 0.473 0.685 0.857 0.429 O 1.448 8 residues pruned to eliminate duplicates Z: 8 8.393 1.731 0.500 0.567 0.857 0.286 O 1.336 8 residues pruned to eliminate duplicates Z: 10 4.936 1.612 0.279 0.426 0.667 0.556 CB 1.293 10 residues pruned to eliminate duplicates Z: 8 5.137 1.509 0.436 0.508 0.857 0.143 O 1.037 Z: 6 8.006 1.737 0.330 0.719 1.000 0.600 CB 1.271 14 residues pruned to eliminate duplicates Z: 7 4.142 1.682 -0.194 0.682 1.000 0.333 N 1.056 7 residues pruned to eliminate duplicates Z: 7 6.124 1.800 0.057 0.617 0.833 0.500 O 1.411 7 residues pruned to eliminate duplicates Z: 10 5.420 1.665 0.226 0.613 0.778 0.333 N 1.022 10 residues pruned to eliminate duplicates Z: 12 8.749 1.762 0.331 0.631 0.818 0.455 CB 1.216 8 residues pruned to eliminate duplicates Z: 10 12.676 1.866 0.214 0.876 1.000 0.667 CB 1.355 11 residues pruned to eliminate duplicates Z: 11 13.350 1.796 0.424 0.876 0.900 0.600 N 1.333 11 residues pruned to eliminate duplicates Z: 10 12.240 1.890 0.405 0.864 0.889 0.778 N 1.267 10 residues pruned to eliminate duplicates Z: 8 7.699 1.640 0.560 0.789 0.857 0.857 N 1.029 8 residues pruned to eliminate duplicates Z: 10 4.085 1.976 -0.148 0.201 0.889 0.444 CB 1.298 Z: 7 5.807 1.738 0.293 0.473 1.000 0.333 CB 1.085 9 residues pruned to eliminate duplicates Z: 8 3.537 1.940 0.036 0.223 0.857 0.286 CB 1.074 8 residues pruned to eliminate duplicates Z: 12 6.824 1.863 0.112 0.315 0.818 0.455 O 1.490 4 residues pruned to eliminate duplicates Z: 9 4.999 1.778 0.307 0.416 0.750 0.250 N 1.108 9 residues pruned to eliminate duplicates Z: 9 6.822 1.978 0.214 0.311 0.875 0.125 CB 1.415 9 residues pruned to eliminate duplicates Z: 9 4.190 1.936 -0.024 0.220 0.875 0.250 CB 1.244 9 residues pruned to eliminate duplicates Z: 13 6.484 1.951 0.129 0.263 0.750 0.500 O 1.486 14 residues pruned to eliminate duplicates Z: 7 5.394 1.852 0.220 0.667 0.667 0.667 N 1.252 7 residues pruned to eliminate duplicates Z: 17 9.407 1.961 0.295 0.325 0.750 0.562 CB 1.497 10 residues pruned to eliminate duplicates Z: 6 8.157 2.040 0.035 0.823 1.000 1.000 CB 1.307 Z: 24 11.452 1.969 0.151 0.305 0.870 0.348 CB 1.505 24 residues pruned to eliminate duplicates Z: 21 10.751 1.973 0.413 0.348 0.800 0.250 CB 1.271 21 residues pruned to eliminate duplicates Z: 7 2.949 2.145 0.204 0.083 0.500 0.333 CB 1.599 7 residues pruned to eliminate duplicates Z: 9 6.548 2.162 0.201 0.409 0.625 0.500 CB 1.571 12 residues pruned to eliminate duplicates Z: 6 3.285 1.533 0.576 0.527 0.800 0.000 N 0.740 6 residues pruned to eliminate duplicates Z: 6 9.397 1.870 0.554 0.501 1.000 0.200 N 1.445 14 residues pruned to eliminate duplicates Z: 8 4.940 1.720 0.516 0.299 0.714 0.286 CB 1.254 14 residues pruned to eliminate duplicates 89 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 16 D: 6 E: 6 F: 7 G: 11 H: 29 CC for partial structure against native data = 13.07 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.442, Connect. = 0.623 for dens.mod. cycle 1 = 0.300, Contrast = 0.515, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 0.578, Connect. = 0.696 for dens.mod. cycle 3 = 0.300, Contrast = 0.589, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.594, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.595, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.595, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.595, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.595, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 989 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 181 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.365 2.014 0.437 0.638 0.800 0.800 CB 1.250 B: 7 7.193 1.960 0.131 0.650 0.833 0.667 CB 1.382 6 residues pruned to eliminate duplicates C: 9 5.447 1.727 0.575 0.546 0.750 0.375 CB 0.903 D: 7 4.186 1.795 -0.140 0.871 1.000 1.000 CB 0.807 E: 12 7.038 1.724 0.317 0.481 0.818 0.727 CB 1.164 6 residues pruned to eliminate duplicates F: 10 8.119 1.590 0.420 0.896 1.000 0.889 O 0.859 G: 6 3.319 1.812 0.128 0.662 1.000 0.600 CB 0.625 H: 7 5.531 1.770 0.251 0.480 1.000 0.500 CB 1.041 I: 10 4.892 1.724 0.134 0.554 0.889 0.556 CB 0.889 J: 15 8.363 1.637 0.633 0.381 0.857 0.286 CB 1.107 13 residues pruned to eliminate duplicates K: 9 10.564 1.798 0.287 0.849 1.000 1.000 CB 1.196 7 residues pruned to eliminate duplicates L: 6 7.055 1.690 0.221 0.859 1.000 0.600 N 1.125 6 residues pruned to eliminate duplicates M: 8 2.799 1.827 -0.010 0.278 0.714 0.429 CB 1.053 N: 7 2.652 1.701 0.015 0.233 0.833 0.500 CB 1.028 O: 6 6.026 1.540 0.405 0.596 1.000 0.400 CB 1.136 P: 8 10.346 1.783 0.501 0.903 1.000 1.000 CB 1.041 8 residues pruned to eliminate duplicates Q: 10 6.322 1.814 0.500 0.541 0.778 0.556 CB 0.956 7 1.667 1.398 0.612 0.478 0.667 0.667 CB 0.463 ? R: 6 2.895 1.664 0.285 0.266 0.800 0.600 CB 0.988 5 residues pruned to eliminate duplicates S: 9 3.452 1.293 0.595 0.309 0.750 0.500 O 0.976 T: 10 2.715 1.796 0.061 0.375 0.778 0.667 CB 0.698 10 residues pruned to eliminate duplicates U: 13 6.063 1.684 0.195 0.352 1.000 0.417 CB 1.020 10 residues pruned to eliminate duplicates V: 6 3.241 1.923 -0.002 0.341 0.800 0.600 CB 1.122 5 residues pruned to eliminate duplicates W: 6 4.748 1.375 0.464 0.691 1.000 0.800 O 0.885 6 residues pruned to eliminate duplicates X: 7 2.994 1.337 0.388 0.389 0.833 0.333 N 0.889 Y: 17 7.034 1.823 0.212 0.320 0.875 0.500 CB 1.109 Z: 6 2.198 1.571 -0.296 0.526 0.800 0.400 N 1.083 7 0.899 1.318 0.115 0.228 0.500 0.333 CB 0.686 ? Z: 6 2.098 1.185 0.513 0.399 0.600 0.400 O 0.970 8 1.960 1.446 0.094 0.249 0.714 0.429 O 0.875 ? Z: 8 3.260 1.424 0.418 0.371 0.857 0.286 CB 0.817 6 residues pruned to eliminate duplicates Z: 7 3.852 1.859 -0.095 0.638 0.667 0.333 CB 1.232 Z: 7 7.646 1.564 0.833 0.454 0.833 0.833 N 1.369 Z: 11 7.177 1.650 0.289 0.400 0.900 0.500 N 1.317 8 1.999 1.352 0.893 0.213 0.857 0.429 CB 0.483 ? Z: 9 2.272 1.539 -0.143 0.330 0.750 0.500 CB 0.978 9 residues pruned to eliminate duplicates Z: 11 4.186 1.545 0.496 0.176 0.700 0.500 N 1.210 Z: 6 2.191 1.072 0.148 0.586 1.000 0.400 CB 0.732 6 1.918 1.664 0.319 0.100 0.800 0.200 CB 0.814 ? Z: 6 2.984 1.291 0.146 0.480 0.800 0.600 CA 1.150 Z: 9 4.451 1.450 0.339 0.462 0.875 0.625 CB 0.963 Using tripeptides from previous cycle as seeds Z: 15 8.067 1.785 0.236 0.432 0.857 0.357 CB 1.223 15 residues pruned to eliminate duplicates 6 1.774 1.437 0.131 0.417 0.600 0.400 O 0.888 ? Z: 7 11.195 1.932 0.183 0.741 1.000 0.667 N 1.611 Z: 8 7.074 1.582 0.604 0.749 0.714 0.429 N 1.181 8 residues pruned to eliminate duplicates Z: 7 7.073 1.785 0.757 0.544 0.833 0.667 N 1.058 7 residues pruned to eliminate duplicates Z: 8 10.258 1.889 0.309 0.553 1.000 0.571 N 1.488 7 residues pruned to eliminate duplicates Z: 13 10.434 1.856 0.564 0.397 0.833 0.583 CB 1.388 20 residues pruned to eliminate duplicates Z: 9 6.688 1.759 0.534 0.446 0.625 0.625 N 1.483 9 residues pruned to eliminate duplicates Z: 14 8.241 1.804 0.428 0.287 0.846 0.385 CB 1.332 9 residues pruned to eliminate duplicates Z: 8 10.306 1.799 0.643 0.582 1.000 0.571 N 1.218 Z: 7 10.298 1.830 0.799 0.672 0.833 0.500 CB 1.308 8 residues pruned to eliminate duplicates Z: 7 11.041 1.745 1.012 0.770 0.833 0.667 N 1.213 7 residues pruned to eliminate duplicates Z: 6 8.172 1.826 0.963 0.612 0.800 0.400 CB 1.146 6 residues pruned to eliminate duplicates Z: 9 7.933 1.688 0.469 0.567 0.875 0.250 N 1.211 9 residues pruned to eliminate duplicates Z: 8 7.100 1.623 0.313 0.715 0.857 0.714 O 1.209 8 residues pruned to eliminate duplicates Z: 7 4.706 1.840 0.155 0.696 0.667 0.500 N 1.134 7 residues pruned to eliminate duplicates Z: 7 4.563 1.801 0.056 0.718 1.000 0.333 CB 0.804 7 residues pruned to eliminate duplicates Z: 12 7.409 1.668 0.333 0.687 0.727 0.545 CB 1.164 12 residues pruned to eliminate duplicates Z: 9 8.045 1.850 0.345 0.834 0.750 0.625 N 1.143 9 residues pruned to eliminate duplicates Z: 11 9.541 1.721 0.408 0.701 0.900 0.300 N 1.152 11 residues pruned to eliminate duplicates Z: 12 7.425 1.663 0.368 0.707 0.909 0.545 CB 0.897 12 residues pruned to eliminate duplicates Z: 9 5.327 2.018 0.218 0.232 0.875 0.375 CB 1.196 8 residues pruned to eliminate duplicates Z: 7 6.171 1.657 0.253 0.538 1.000 0.833 CB 1.168 7 residues pruned to eliminate duplicates Z: 9 5.420 1.303 0.441 0.545 1.000 0.500 CB 0.977 9 residues pruned to eliminate duplicates Z: 13 5.472 1.813 0.295 0.211 0.833 0.417 CB 1.136 13 residues pruned to eliminate duplicates Z: 8 7.251 1.993 0.415 0.319 1.000 0.571 CB 1.187 8 residues pruned to eliminate duplicates Z: 10 8.517 1.983 0.412 0.342 0.889 0.444 CB 1.354 10 residues pruned to eliminate duplicates Z: 10 7.993 2.003 0.385 0.297 0.889 0.444 CB 1.356 10 residues pruned to eliminate duplicates Z: 10 6.530 1.962 0.353 0.274 0.778 0.556 CB 1.362 11 residues pruned to eliminate duplicates Z: 6 5.473 1.987 -0.049 0.628 0.800 0.800 CB 1.436 6 residues pruned to eliminate duplicates Z: 9 5.453 2.014 0.049 0.413 0.875 0.750 CB 1.143 Z: 9 7.107 1.927 0.070 0.490 0.875 0.500 CB 1.407 18 residues pruned to eliminate duplicates Z: 11 7.223 2.064 0.076 0.416 0.800 0.500 CB 1.403 Z: 10 7.662 2.081 0.397 0.366 0.667 0.556 CB 1.523 25 residues pruned to eliminate duplicates Z: 6 3.053 1.741 0.004 0.496 0.800 0.400 N 0.981 109 residues left after pruning, divided into chains as follows: A: 6 B: 12 C: 7 D: 8 E: 9 F: 15 G: 17 H: 7 I: 28 CC for partial structure against native data = 15.53 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.443, Connect. = 0.633 for dens.mod. cycle 1 = 0.300, Contrast = 0.507, Connect. = 0.654 for dens.mod. cycle 2 = 0.300, Contrast = 0.582, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.594, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.601, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.604, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.604, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.604, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1004 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 176 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 4.811 1.831 0.273 0.341 0.667 0.444 CB 1.227 B: 8 4.737 1.817 0.350 0.455 0.714 0.714 CB 1.070 C: 9 5.985 1.716 0.081 0.514 0.875 0.375 O 1.286 D: 9 5.998 1.644 0.296 0.469 0.750 0.750 O 1.369 E: 7 2.356 1.777 0.060 0.322 0.833 0.500 CB 0.745 F: 8 2.092 1.589 0.327 0.256 0.571 0.286 CB 0.868 G: 6 2.959 1.415 0.155 0.458 0.800 0.600 O 1.056 4 residues pruned to eliminate duplicates H: 8 6.691 1.697 0.239 0.735 1.000 0.857 CB 0.974 I: 8 8.221 1.850 0.458 0.524 0.857 0.571 N 1.312 J: 8 2.609 1.654 0.357 0.244 0.714 0.143 CB 0.826 2 residues pruned to eliminate duplicates 6 1.747 1.484 0.211 0.294 0.600 0.400 CB 0.912 ? K: 8 4.134 1.542 0.517 0.268 0.714 0.429 CB 1.218 L: 6 8.028 1.900 0.125 0.690 1.000 0.600 N 1.411 9 residues pruned to eliminate duplicates M: 7 5.677 1.650 0.693 0.427 0.667 0.500 N 1.341 N: 6 4.895 1.838 0.261 0.770 0.800 0.600 CB 0.929 O: 8 4.634 1.451 0.414 0.524 0.857 0.571 N 0.972 P: 7 4.502 1.820 0.265 0.430 0.667 0.500 CB 1.287 7 residues pruned to eliminate duplicates 6 1.380 1.807 -0.222 0.431 0.800 0.400 CB 0.590 ? Q: 14 5.556 1.785 0.166 0.355 0.769 0.615 CB 1.125 R: 11 5.358 1.745 0.188 0.378 0.800 0.400 N 1.163 S: 8 8.735 1.709 0.631 0.811 1.000 0.714 CB 0.903 T: 6 4.288 1.447 0.671 0.561 0.800 0.600 CB 0.934 U: 6 2.128 1.196 0.536 0.414 0.800 0.400 N 0.708 V: 6 5.086 1.784 -0.026 0.564 1.000 0.800 CB 1.231 W: 9 4.812 1.799 0.299 0.387 0.875 0.750 CB 0.938 8 residues pruned to eliminate duplicates X: 10 3.335 1.729 -0.044 0.347 0.778 0.333 CB 1.020 10 residues pruned to eliminate duplicates Y: 11 3.530 1.571 0.401 0.182 0.800 0.400 CB 0.929 11 residues pruned to eliminate duplicates Z: 7 4.308 1.415 0.209 0.724 1.000 0.833 O 0.840 Z: 6 4.956 1.500 0.667 0.452 0.800 0.400 N 1.163 5 residues pruned to eliminate duplicates Z: 6 3.788 1.702 0.442 0.473 0.800 0.400 N 0.886 Z: 6 8.443 1.613 0.771 0.736 1.000 0.600 CB 1.070 6 1.523 1.705 0.092 0.166 1.000 0.600 N 0.550 ? 6 1.031 1.087 0.064 0.526 0.800 0.600 CB 0.485 ? Z: 13 3.302 1.543 0.109 0.265 0.833 0.667 N 0.874 6 1.605 1.432 0.653 0.100 0.600 0.400 N 0.842 ? Z: 10 4.412 1.534 0.275 0.365 0.778 0.333 CB 1.117 Z: 8 3.315 1.499 0.476 0.339 0.571 0.429 CB 1.181 Using tripeptides from previous cycle as seeds Z: 8 6.964 1.678 0.272 0.828 0.857 0.571 O 1.083 6 residues pruned to eliminate duplicates Z: 7 8.181 1.781 0.153 0.891 1.000 1.000 O 1.169 7 residues pruned to eliminate duplicates Z: 9 6.375 1.658 0.077 0.662 0.875 0.375 N 1.241 9 residues pruned to eliminate duplicates Z: 8 8.187 1.715 0.247 0.839 1.000 0.571 CB 1.081 8 residues pruned to eliminate duplicates Z: 11 6.225 1.640 0.374 0.578 0.800 0.500 CB 1.013 11 residues pruned to eliminate duplicates Z: 10 8.250 1.791 0.352 0.741 0.889 0.556 CB 1.029 9 residues pruned to eliminate duplicates Z: 9 6.874 1.736 0.109 0.793 0.875 0.625 CB 1.116 9 residues pruned to eliminate duplicates Z: 11 8.227 1.708 0.259 0.771 0.900 0.600 CB 1.058 11 residues pruned to eliminate duplicates Z: 9 10.665 1.757 0.318 0.904 1.000 1.000 CB 1.160 11 residues pruned to eliminate duplicates Z: 7 3.865 1.517 0.198 0.354 1.000 0.500 N 1.018 8 residues pruned to eliminate duplicates Z: 6 3.011 1.546 0.125 0.330 1.000 0.600 CB 0.933 6 residues pruned to eliminate duplicates Z: 7 4.171 1.702 0.314 0.321 1.000 0.833 CB 0.928 7 residues pruned to eliminate duplicates Z: 9 4.026 1.681 0.116 0.290 0.750 0.750 N 1.280 8 residues pruned to eliminate duplicates Z: 6 6.075 1.652 0.258 0.362 1.000 0.400 CB 1.516 6 residues pruned to eliminate duplicates Z: 13 9.590 1.736 0.141 0.584 1.000 0.250 CB 1.289 12 residues pruned to eliminate duplicates Z: 8 10.155 1.690 0.491 0.799 0.857 0.571 N 1.369 8 residues pruned to eliminate duplicates Z: 9 4.325 1.680 0.325 0.430 0.625 0.375 O 1.182 9 residues pruned to eliminate duplicates Z: 13 7.329 1.688 0.280 0.408 0.917 0.667 CB 1.176 13 residues pruned to eliminate duplicates Z: 7 8.691 2.014 0.320 0.481 1.000 0.833 N 1.361 8 residues pruned to eliminate duplicates Z: 8 4.769 1.826 0.153 0.415 0.714 0.571 N 1.310 8 residues pruned to eliminate duplicates Z: 17 11.218 1.883 0.471 0.358 0.812 0.500 CB 1.452 23 residues pruned to eliminate duplicates 6 1.585 1.247 0.483 0.191 0.800 0.200 CB 0.693 ? Z: 10 6.639 1.558 0.746 0.603 0.889 0.556 N 0.830 9 residues pruned to eliminate duplicates Z: 8 11.344 1.662 0.779 0.743 1.000 0.857 CB 1.167 7 residues pruned to eliminate duplicates Z: 8 9.666 1.643 0.761 0.714 1.000 0.714 CB 1.040 8 residues pruned to eliminate duplicates Z: 9 4.302 1.675 0.705 0.401 0.750 0.375 CB 0.788 9 residues pruned to eliminate duplicates Z: 8 6.699 1.722 0.545 0.554 0.857 0.429 N 1.054 8 residues pruned to eliminate duplicates 7 1.307 1.780 -0.023 0.085 0.500 0.333 CB 1.049 ? Z: 9 3.604 1.967 0.147 0.194 0.750 0.250 CB 1.085 6 1.400 1.737 -0.446 0.402 0.800 0.200 CB 0.901 ? Z: 6 5.095 1.941 0.003 0.576 0.800 0.600 CB 1.359 15 residues pruned to eliminate duplicates Z: 7 3.794 1.457 -0.007 0.557 1.000 0.333 O 1.013 7 residues pruned to eliminate duplicates Z: 10 5.175 1.924 0.057 0.228 0.889 0.111 CB 1.310 10 residues pruned to eliminate duplicates Z: 7 6.047 1.795 0.479 0.402 1.000 0.333 CB 1.031 5 residues pruned to eliminate duplicates Z: 6 9.206 1.693 0.746 0.538 1.000 1.000 N 1.342 14 residues pruned to eliminate duplicates Z: 8 4.305 1.854 -0.210 0.602 0.857 0.714 CB 1.176 6 residues pruned to eliminate duplicates Z: 6 3.118 1.998 -0.238 0.684 0.800 0.800 CB 0.967 6 residues pruned to eliminate duplicates Z: 7 3.986 1.802 0.138 0.279 0.833 0.333 CB 1.223 7 residues pruned to eliminate duplicates Z: 13 9.458 1.902 0.325 0.493 0.750 0.583 CB 1.455 15 residues pruned to eliminate duplicates Z: 6 8.625 2.028 0.646 0.457 1.000 0.400 CB 1.208 Z: 11 3.595 1.596 0.447 0.214 0.900 0.200 CB 0.766 3 residues pruned to eliminate duplicates Z: 8 3.389 1.417 0.519 0.360 0.714 0.286 CB 0.968 Z: 15 7.437 1.760 0.338 0.419 0.714 0.500 CB 1.286 24 residues pruned to eliminate duplicates 87 residues left after pruning, divided into chains as follows: A: 10 B: 9 C: 6 D: 17 E: 16 F: 8 G: 21 CC for partial structure against native data = 13.77 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.439, Connect. = 0.621 for dens.mod. cycle 1 = 0.300, Contrast = 0.514, Connect. = 0.657 for dens.mod. cycle 2 = 0.300, Contrast = 0.581, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 0.592, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.600, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.602, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 995 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 183 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 4.188 1.846 0.152 0.386 0.875 0.250 CB 0.898 B: 14 6.588 1.847 0.039 0.499 0.769 0.308 CB 1.239 9 1.996 1.955 0.113 0.195 0.500 0.375 CB 0.933 ? C: 7 5.579 1.708 0.187 0.461 1.000 0.500 N 1.169 4 residues pruned to eliminate duplicates D: 15 5.964 1.811 0.306 0.235 0.714 0.500 CB 1.283 E: 9 2.446 1.712 -0.047 0.216 0.625 0.375 O 1.184 F: 6 7.481 1.666 0.264 0.843 1.000 1.000 N 1.183 G: 8 4.046 1.758 0.279 0.388 0.714 0.571 CB 1.072 8 residues pruned to eliminate duplicates H: 6 4.894 1.798 0.480 0.529 1.000 0.800 CB 0.800 8 residues pruned to eliminate duplicates I: 8 2.485 1.597 0.527 0.220 0.571 0.143 CB 0.936 J: 6 2.217 1.720 0.185 0.375 0.600 0.400 CB 0.926 K: 7 5.904 1.691 0.262 0.739 1.000 0.833 CB 0.911 L: 6 4.045 1.831 -0.077 0.582 1.000 0.800 CB 0.989 6 residues pruned to eliminate duplicates 6 1.048 1.538 -0.016 0.669 1.000 0.800 CB 0.265 ? M: 7 3.754 1.462 0.414 0.423 0.833 0.667 CB 0.964 N: 8 5.003 1.898 0.148 0.455 1.000 0.857 CB 0.908 9 residues pruned to eliminate duplicates O: 6 3.069 1.766 0.294 0.408 0.800 0.600 CB 0.827 P: 6 4.951 1.841 0.340 0.460 0.800 0.400 N 1.169 Q: 9 2.784 1.571 0.166 0.141 0.750 0.250 N 1.118 R: 15 3.436 1.546 0.419 0.241 0.786 0.500 CB 0.718 18 residues pruned to eliminate duplicates S: 10 7.542 1.897 0.121 0.614 0.889 0.778 CB 1.194 T: 8 4.494 1.675 0.347 0.458 0.714 0.714 CB 1.101 U: 6 2.048 1.420 0.649 0.348 0.600 0.600 CB 0.769 V: 6 3.321 1.553 0.059 0.751 0.800 0.400 CB 0.902 6 residues pruned to eliminate duplicates W: 8 6.099 1.563 0.674 0.498 1.000 0.571 CB 0.883 X: 9 9.687 1.662 0.497 0.773 1.000 0.625 CB 1.081 Y: 7 8.972 1.695 0.436 0.844 1.000 0.667 CB 1.119 6 residues pruned to eliminate duplicates Z: 11 5.461 1.641 0.502 0.291 0.700 0.400 O 1.265 Z: 13 6.319 1.863 0.010 0.536 0.917 0.417 CB 1.021 13 residues pruned to eliminate duplicates Z: 6 4.042 1.458 0.407 0.641 1.000 0.600 O 0.773 Z: 7 8.338 2.147 -0.044 0.443 1.000 0.667 N 1.758 8 residues pruned to eliminate duplicates Z: 10 6.351 1.683 0.223 0.420 0.889 0.333 O 1.257 7 1.727 1.257 0.335 0.214 0.667 0.500 CB 0.883 ? 7 1.424 1.356 0.456 0.246 0.500 0.333 N 0.790 ? Z: 6 3.946 1.599 0.391 0.154 1.000 0.600 CB 1.213 Z: 8 3.272 1.367 0.376 0.359 0.714 0.143 O 1.071 Z: 6 3.049 1.548 0.478 0.538 0.600 0.600 CB 0.956 Z: 7 2.298 1.325 0.533 0.412 0.667 0.500 N 0.760 Z: 6 4.223 1.905 -0.253 0.857 1.000 0.800 CB 0.978 9 1.848 1.367 0.555 0.255 0.500 0.375 CB 0.814 ? Z: 8 2.326 1.302 0.235 0.346 0.714 0.429 N 0.905 Using tripeptides from previous cycle as seeds Z: 7 3.823 1.411 0.479 0.453 1.000 0.833 N 0.784 6 1.678 1.420 0.549 0.116 0.800 0.200 CB 0.692 ? Z: 6 2.715 1.494 0.326 0.392 1.000 0.800 N 0.687 6 residues pruned to eliminate duplicates Z: 8 3.400 1.804 -0.003 0.373 0.857 0.714 CB 0.955 Z: 9 8.720 1.776 0.315 0.858 1.000 0.750 CB 0.973 Z: 6 6.533 1.915 0.377 0.861 0.800 0.400 CB 1.018 6 residues pruned to eliminate duplicates Z: 9 8.860 1.842 0.223 0.881 1.000 0.875 CB 1.007 9 residues pruned to eliminate duplicates Z: 8 7.183 1.837 0.322 0.875 0.857 0.857 CB 0.949 8 residues pruned to eliminate duplicates Z: 8 6.541 1.794 0.167 0.860 1.000 0.857 CB 0.868 8 residues pruned to eliminate duplicates Z: 6 4.563 1.799 0.084 0.328 1.000 0.200 N 1.263 Z: 7 4.177 1.459 0.387 0.317 0.833 0.333 O 1.239 7 residues pruned to eliminate duplicates Z: 7 5.402 1.782 0.314 0.244 1.000 0.167 N 1.266 6 residues pruned to eliminate duplicates Z: 7 5.501 1.541 0.570 0.521 1.000 0.333 CB 0.909 Z: 6 4.190 1.573 0.305 0.325 1.000 0.600 N 1.107 6 residues pruned to eliminate duplicates Z: 15 8.028 1.756 0.291 0.494 0.857 0.143 CB 1.112 14 residues pruned to eliminate duplicates Z: 6 3.850 1.503 0.201 0.436 1.000 0.200 N 1.019 6 residues pruned to eliminate duplicates Z: 14 7.783 1.811 0.149 0.558 0.846 0.308 CB 1.160 14 residues pruned to eliminate duplicates Z: 14 7.045 1.674 0.216 0.568 1.000 0.538 CB 0.899 14 residues pruned to eliminate duplicates Z: 7 6.161 1.840 0.276 0.536 0.833 0.333 CB 1.241 6 residues pruned to eliminate duplicates Z: 6 5.709 2.028 -0.147 0.473 1.000 0.400 CB 1.517 6 residues pruned to eliminate duplicates Z: 6 5.399 1.854 0.187 0.635 1.000 0.400 CB 0.966 6 residues pruned to eliminate duplicates Z: 10 7.838 1.804 0.377 0.419 0.889 0.444 CB 1.287 16 residues pruned to eliminate duplicates Z: 17 9.299 1.837 0.470 0.401 0.875 0.438 CB 1.092 16 residues pruned to eliminate duplicates Z: 11 7.700 1.964 0.431 0.357 0.900 0.200 CB 1.124 11 residues pruned to eliminate duplicates Z: 14 9.248 1.879 0.551 0.328 0.769 0.385 CB 1.383 20 residues pruned to eliminate duplicates Z: 6 5.353 1.567 0.934 0.276 1.000 0.400 N 1.017 6 residues pruned to eliminate duplicates Z: 18 6.084 1.765 0.380 0.332 0.706 0.353 CB 1.031 18 residues pruned to eliminate duplicates Z: 11 5.371 1.805 0.324 0.343 0.800 0.400 CB 1.053 11 residues pruned to eliminate duplicates Z: 9 7.443 1.698 0.673 0.592 0.750 0.125 CB 1.131 8 residues pruned to eliminate duplicates Z: 8 10.378 1.730 0.896 0.687 0.857 0.714 N 1.175 8 residues pruned to eliminate duplicates Z: 8 6.011 1.735 0.550 0.529 0.857 0.429 CB 0.958 8 residues pruned to eliminate duplicates Z: 7 7.953 1.801 0.565 0.571 1.000 0.500 N 1.076 9 residues pruned to eliminate duplicates Z: 6 4.675 1.794 0.265 0.771 1.000 0.600 CB 0.725 6 residues pruned to eliminate duplicates Z: 8 11.252 1.889 0.635 0.717 0.857 0.429 CB 1.320 8 residues pruned to eliminate duplicates Z: 6 4.762 1.571 0.294 0.818 0.800 0.800 CB 0.993 Z: 7 5.314 1.825 0.471 0.382 0.667 0.500 CB 1.374 Z: 24 9.533 1.811 0.161 0.345 0.826 0.565 O 1.355 60 residues pruned to eliminate duplicates Z: 6 2.998 2.011 -0.417 0.676 0.800 0.600 CB 1.215 6 residues pruned to eliminate duplicates Z: 22 5.694 1.832 0.088 0.271 0.667 0.429 CB 1.214 22 residues pruned to eliminate duplicates Z: 14 9.964 1.885 0.177 0.416 0.923 0.462 O 1.474 12 residues pruned to eliminate duplicates Z: 8 6.866 2.094 0.038 0.491 0.857 0.857 CB 1.406 8 residues pruned to eliminate duplicates Z: 21 8.656 1.928 0.101 0.347 0.800 0.500 CB 1.345 23 residues pruned to eliminate duplicates 89 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 7 D: 7 E: 15 F: 17 G: 8 H: 21 CC for partial structure against native data = 12.87 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.445, Connect. = 0.624 for dens.mod. cycle 1 = 0.300, Contrast = 0.519, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.597, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.604, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.607, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.606, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.606, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 970 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 179 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 4.517 1.760 0.214 0.458 0.833 0.833 CB 1.082 B: 8 2.453 1.717 -0.094 0.385 0.714 0.429 CB 0.943 C: 7 3.527 1.788 -0.018 0.485 0.833 0.833 CB 1.000 7 residues pruned to eliminate duplicates D: 13 7.069 1.887 0.312 0.582 0.917 0.333 CB 0.831 E: 7 5.512 1.758 -0.066 0.722 0.833 0.667 O 1.347 F: 10 5.426 1.922 -0.061 0.324 0.889 0.444 CB 1.368 G: 7 2.298 1.688 -0.140 0.467 0.500 0.500 CB 1.338 H: 6 6.841 1.876 0.220 0.484 1.000 0.600 N 1.359 4 residues pruned to eliminate duplicates I: 6 3.155 1.703 0.111 0.487 0.600 0.600 CB 1.261 7 residues pruned to eliminate duplicates J: 11 6.394 1.553 0.621 0.381 0.900 0.700 CB 1.012 K: 6 2.634 1.884 0.378 0.100 0.800 0.400 CB 0.945 L: 8 4.842 1.695 0.321 0.505 0.857 0.571 CB 0.949 7 residues pruned to eliminate duplicates M: 6 4.864 2.022 -0.252 0.591 1.000 0.600 CB 1.318 6 residues pruned to eliminate duplicates N: 10 2.867 1.564 0.670 0.221 0.667 0.222 CB 0.761 O: 20 5.721 1.771 0.146 0.300 0.684 0.474 CB 1.182 10 residues pruned to eliminate duplicates P: 6 7.376 1.840 0.788 0.453 0.800 0.600 CB 1.316 6 residues pruned to eliminate duplicates Q: 8 4.285 1.679 -0.138 0.421 1.000 0.714 CB 1.214 R: 7 5.263 1.822 0.614 0.351 0.667 0.500 CB 1.287 S: 9 3.447 1.505 0.395 0.377 0.625 0.375 N 1.059 T: 7 2.522 1.721 0.331 0.296 0.833 0.667 CB 0.677 U: 8 7.890 1.861 0.025 0.682 1.000 0.429 CB 1.323 V: 15 7.776 1.721 0.418 0.372 0.786 0.286 N 1.243 7 residues pruned to eliminate duplicates W: 6 4.897 1.692 0.451 0.382 0.800 0.600 N 1.264 6 residues pruned to eliminate duplicates X: 8 5.556 1.912 -0.041 0.723 0.857 0.429 CB 1.093 8 residues pruned to eliminate duplicates Y: 12 5.701 1.826 0.265 0.292 0.818 0.182 CB 1.148 11 residues pruned to eliminate duplicates Z: 7 6.565 1.704 0.681 0.679 0.833 0.667 CB 0.952 Z: 17 11.314 1.878 0.395 0.435 0.875 0.562 CB 1.320 21 residues pruned to eliminate duplicates Z: 8 3.612 1.533 0.449 0.368 0.714 0.571 N 0.991 Z: 13 4.935 1.686 0.283 0.254 0.750 0.417 N 1.163 Z: 15 7.990 1.612 0.569 0.340 0.786 0.286 N 1.279 15 residues pruned to eliminate duplicates Z: 8 3.564 1.745 0.022 0.462 0.857 0.714 CB 0.916 8 residues pruned to eliminate duplicates Z: 11 5.748 1.536 0.191 0.299 0.900 0.800 C 1.381 Z: 13 5.933 1.853 0.224 0.413 0.750 0.500 CB 1.102 11 residues pruned to eliminate duplicates Z: 14 2.655 1.628 0.300 0.205 0.538 0.462 CB 0.916 10 1.869 1.596 0.036 0.191 0.667 0.333 CB 0.817 ? Z: 6 5.234 1.659 0.366 0.499 1.000 0.600 CB 1.035 Z: 7 2.695 1.601 0.329 0.515 0.667 0.500 N 0.764 Z: 8 3.704 1.618 0.035 0.461 0.857 0.571 CB 1.014 8 residues pruned to eliminate duplicates Z: 12 5.044 1.795 0.044 0.320 0.909 0.455 CB 1.089 6 1.804 1.440 0.697 0.318 0.600 0.400 N 0.673 ? Z: 7 3.392 1.537 0.061 0.521 0.833 0.500 CB 0.998 Z: 13 5.536 1.420 0.472 0.376 0.750 0.500 O 1.164 11 residues pruned to eliminate duplicates 10 1.559 1.301 0.254 0.255 0.667 0.444 CB 0.633 ? Z: 16 5.803 1.788 0.067 0.412 0.733 0.467 CB 1.174 24 residues pruned to eliminate duplicates Z: 6 3.098 1.432 0.681 0.296 0.800 0.400 N 0.904 Using tripeptides from previous cycle as seeds Z: 11 4.867 1.660 0.137 0.295 0.900 0.400 CB 1.140 6 residues pruned to eliminate duplicates Z: 7 9.187 1.762 0.659 0.714 0.833 0.500 CB 1.269 Z: 7 7.175 1.754 0.211 0.837 0.833 0.833 N 1.238 7 residues pruned to eliminate duplicates Z: 8 4.102 1.758 -0.005 0.465 0.857 0.571 CB 1.072 8 residues pruned to eliminate duplicates Z: 8 5.966 1.570 0.214 0.590 1.000 0.571 CB 1.085 8 residues pruned to eliminate duplicates Z: 8 5.986 1.665 0.101 0.627 1.000 0.571 CB 1.095 6 residues pruned to eliminate duplicates Z: 6 4.898 1.919 0.350 0.326 0.800 0.400 CB 1.279 Z: 7 6.581 1.859 0.360 0.325 1.000 0.333 N 1.288 6 residues pruned to eliminate duplicates Z: 6 3.054 1.681 0.331 0.466 0.600 0.400 N 1.053 6 residues pruned to eliminate duplicates Z: 13 6.532 1.657 0.483 0.223 0.833 0.167 N 1.275 7 residues pruned to eliminate duplicates Z: 14 6.473 1.765 0.507 0.232 0.692 0.385 CB 1.331 14 residues pruned to eliminate duplicates Z: 14 7.643 1.840 0.407 0.584 0.846 0.308 CB 0.893 15 residues pruned to eliminate duplicates Z: 14 11.390 1.877 0.424 0.464 1.000 0.385 CB 1.226 14 residues pruned to eliminate duplicates Z: 13 8.336 1.879 0.315 0.379 0.917 0.250 CB 1.209 13 residues pruned to eliminate duplicates Z: 16 6.068 1.803 0.375 0.384 0.667 0.267 CB 1.073 16 residues pruned to eliminate duplicates Z: 13 8.951 1.853 0.509 0.484 0.833 0.167 CB 1.127 13 residues pruned to eliminate duplicates Z: 12 9.975 1.944 0.252 0.610 0.909 0.273 CB 1.225 12 residues pruned to eliminate duplicates Z: 12 7.983 1.889 0.247 0.443 0.909 0.182 CB 1.192 12 residues pruned to eliminate duplicates Z: 14 6.192 1.860 0.317 0.384 0.846 0.231 CB 0.938 14 residues pruned to eliminate duplicates Z: 12 9.279 1.963 0.104 0.631 1.000 0.091 CB 1.142 12 residues pruned to eliminate duplicates Z: 7 6.440 1.985 0.111 0.488 1.000 0.333 CB 1.206 7 residues pruned to eliminate duplicates Z: 10 5.006 1.966 0.053 0.545 0.889 0.333 CB 0.867 10 residues pruned to eliminate duplicates Z: 6 3.793 1.659 0.295 0.433 0.800 0.200 CB 1.058 5 residues pruned to eliminate duplicates Z: 8 8.992 1.748 0.440 0.713 1.000 0.571 CB 1.114 9 residues pruned to eliminate duplicates Z: 7 9.474 2.005 0.106 0.752 1.000 0.500 CB 1.393 7 residues pruned to eliminate duplicates Z: 7 9.635 2.024 0.214 0.690 1.000 0.500 CB 1.345 7 residues pruned to eliminate duplicates Z: 15 8.989 1.839 0.407 0.447 0.714 0.429 CB 1.373 15 residues pruned to eliminate duplicates Z: 17 8.071 1.767 0.250 0.435 0.750 0.312 CB 1.304 17 residues pruned to eliminate duplicates Z: 20 8.026 1.713 0.316 0.373 0.737 0.368 N 1.270 20 residues pruned to eliminate duplicates Z: 14 3.370 1.882 0.443 0.201 0.538 0.308 CB 0.912 14 residues pruned to eliminate duplicates Z: 17 6.664 1.860 0.535 0.191 0.688 0.312 CB 1.229 17 residues pruned to eliminate duplicates Z: 17 8.583 1.879 0.280 0.413 0.750 0.438 CB 1.302 17 residues pruned to eliminate duplicates Z: 13 7.754 1.898 0.476 0.314 0.750 0.333 CB 1.308 13 residues pruned to eliminate duplicates Z: 7 8.312 1.945 0.753 0.494 0.833 0.333 CB 1.202 Z: 17 9.107 1.894 0.465 0.316 0.750 0.250 CB 1.340 25 residues pruned to eliminate duplicates Z: 13 7.267 1.851 0.304 0.267 0.833 0.167 CB 1.359 13 residues pruned to eliminate duplicates Z: 19 8.570 1.753 0.640 0.243 0.778 0.278 CB 1.215 17 residues pruned to eliminate duplicates Z: 7 8.760 1.886 0.507 0.721 0.833 0.500 N 1.237 5 residues pruned to eliminate duplicates Z: 8 8.977 1.873 0.712 0.674 0.714 0.571 CB 1.262 9 residues pruned to eliminate duplicates Z: 10 10.188 1.615 0.725 0.715 0.889 0.667 CB 1.129 8 residues pruned to eliminate duplicates Z: 6 4.622 1.786 0.764 0.670 0.800 0.600 CB 0.701 6 residues pruned to eliminate duplicates Z: 8 10.931 1.832 0.912 0.709 0.857 0.429 CB 1.138 10 residues pruned to eliminate duplicates Z: 7 4.880 1.546 0.812 0.453 0.833 0.333 CB 0.896 7 residues pruned to eliminate duplicates Z: 8 4.746 1.743 0.050 0.406 1.000 0.286 CB 1.081 8 residues pruned to eliminate duplicates Z: 6 5.789 1.831 0.140 0.406 1.000 0.600 N 1.369 6 residues pruned to eliminate duplicates Z: 15 6.349 1.886 -0.051 0.371 0.857 0.571 CB 1.269 15 residues pruned to eliminate duplicates Z: 10 6.389 1.786 0.172 0.328 0.889 0.444 N 1.383 10 residues pruned to eliminate duplicates Z: 13 10.834 1.778 0.526 0.356 0.917 0.333 O 1.468 13 residues pruned to eliminate duplicates Z: 11 7.343 1.872 0.342 0.308 0.800 0.400 O 1.431 11 residues pruned to eliminate duplicates Z: 23 8.791 1.846 0.067 0.436 0.727 0.500 CB 1.398 23 residues pruned to eliminate duplicates Z: 12 7.831 1.812 0.334 0.375 0.818 0.455 CB 1.364 12 residues pruned to eliminate duplicates Z: 7 4.781 1.937 -0.047 0.751 0.833 0.667 CB 1.014 7 residues pruned to eliminate duplicates Z: 22 8.146 1.901 0.242 0.284 0.667 0.476 CB 1.440 22 residues pruned to eliminate duplicates Z: 22 10.966 1.890 0.233 0.448 0.857 0.333 CB 1.264 22 residues pruned to eliminate duplicates Z: 9 5.857 2.000 0.140 0.430 0.750 0.500 CB 1.301 9 residues pruned to eliminate duplicates Z: 23 10.921 1.889 0.146 0.361 0.864 0.500 CB 1.447 23 residues pruned to eliminate duplicates 94 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 8 D: 7 E: 15 F: 19 G: 8 H: 22 CC for partial structure against native data = 15.95 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.447, Connect. = 0.623 for dens.mod. cycle 1 = 0.300, Contrast = 0.531, Connect. = 0.667 for dens.mod. cycle 2 = 0.300, Contrast = 0.597, Connect. = 0.701 for dens.mod. cycle 3 = 0.300, Contrast = 0.605, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.607, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.607, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.607, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.606, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.606, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 991 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 179 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.846 2.010 0.637 0.297 0.400 0.400 O 1.638 6 1.165 1.607 0.359 0.144 0.400 0.200 CB 0.925 ? 7 1.632 1.317 0.189 0.396 0.667 0.500 N 0.712 ? B: 6 5.470 1.643 0.358 0.573 0.800 0.400 CB 1.276 C: 6 6.881 1.869 0.209 0.483 1.000 0.800 CB 1.386 6 residues pruned to eliminate duplicates D: 10 8.291 1.922 0.306 0.514 0.778 0.444 CB 1.396 E: 10 5.098 1.772 -0.007 0.535 0.889 0.667 CB 1.051 F: 13 8.642 1.881 0.284 0.602 1.000 0.417 CB 0.937 G: 8 4.080 1.485 0.787 0.311 0.857 0.429 CB 0.836 H: 7 6.922 1.730 0.377 0.858 0.833 0.833 CB 1.048 I: 10 4.522 1.520 0.851 0.496 0.889 0.444 CB 0.605 10 residues pruned to eliminate duplicates J: 10 2.124 1.796 0.153 0.299 0.667 0.222 CB 0.641 7 1.792 1.330 0.415 0.747 0.667 0.667 CB 0.468 ? K: 13 5.399 1.759 0.116 0.478 0.833 0.333 CB 0.974 13 residues pruned to eliminate duplicates L: 9 3.236 1.820 -0.049 0.357 0.625 0.625 CB 1.234 M: 6 3.349 1.937 0.020 0.420 1.000 0.600 CB 0.825 N: 7 5.674 1.755 0.537 0.311 0.833 0.333 CB 1.272 O: 8 3.427 1.681 0.340 0.188 0.714 0.571 N 1.170 7 1.653 1.412 0.176 0.282 0.667 0.333 N 0.779 ? P: 7 2.610 1.711 -0.008 0.351 0.833 0.667 CB 0.885 Q: 11 5.080 1.609 0.447 0.334 0.700 0.700 N 1.181 R: 13 5.084 1.664 0.184 0.338 0.750 0.583 CB 1.184 S: 8 4.752 1.732 0.012 0.456 0.857 0.571 CB 1.250 7 residues pruned to eliminate duplicates T: 6 4.060 1.780 0.383 0.319 0.600 0.400 CB 1.502 U: 17 8.934 1.937 0.339 0.400 0.812 0.500 CB 1.178 V: 6 5.371 1.546 0.247 0.442 1.000 0.800 O 1.323 W: 6 2.599 1.541 0.124 0.719 0.800 0.400 O 0.688 X: 10 3.379 1.461 0.402 0.286 0.667 0.444 CB 1.049 6 residues pruned to eliminate duplicates Y: 12 4.462 1.579 0.395 0.232 0.818 0.364 CB 1.020 Z: 7 2.242 1.304 0.502 0.481 0.833 0.333 N 0.571 6 1.971 1.271 0.312 0.365 0.600 0.400 O 1.018 ? Z: 9 2.519 1.372 0.048 0.447 0.625 0.500 CB 1.046 Using tripeptides from previous cycle as seeds Z: 7 2.436 1.576 -0.052 0.310 1.000 0.667 CB 0.822 8 residues pruned to eliminate duplicates Z: 7 4.628 1.468 0.294 0.507 1.000 0.667 CB 0.987 7 residues pruned to eliminate duplicates Z: 6 3.216 1.462 0.141 0.415 1.000 0.800 N 0.943 8 residues pruned to eliminate duplicates Z: 9 10.916 1.456 0.569 0.818 1.000 0.750 N 1.282 7 residues pruned to eliminate duplicates Z: 7 9.591 1.696 0.889 0.763 0.833 0.833 CB 1.161 9 residues pruned to eliminate duplicates Z: 7 8.860 1.769 0.250 0.879 1.000 0.833 CB 1.187 7 residues pruned to eliminate duplicates Z: 6 6.742 1.759 0.383 0.746 1.000 0.600 CB 0.995 6 residues pruned to eliminate duplicates Z: 8 6.668 1.638 0.303 0.739 0.857 0.714 CB 1.111 8 residues pruned to eliminate duplicates Z: 8 5.749 1.627 0.279 0.625 1.000 0.714 N 0.928 6 residues pruned to eliminate duplicates Z: 6 5.378 1.854 0.295 0.430 0.800 0.400 N 1.346 6 residues pruned to eliminate duplicates Z: 9 5.882 1.570 0.464 0.352 0.875 0.375 CB 1.213 9 residues pruned to eliminate duplicates Z: 9 4.550 1.700 0.504 0.202 0.875 0.500 CB 1.025 9 residues pruned to eliminate duplicates Z: 15 8.324 1.838 0.219 0.481 0.929 0.429 CB 1.090 27 residues pruned to eliminate duplicates Z: 7 5.060 1.836 0.122 0.350 0.833 0.167 CB 1.417 7 residues pruned to eliminate duplicates Z: 14 8.324 1.914 0.465 0.432 0.846 0.231 CB 1.043 14 residues pruned to eliminate duplicates Z: 13 9.364 1.896 0.398 0.549 1.000 0.333 CB 0.972 13 residues pruned to eliminate duplicates Z: 13 7.986 1.939 0.326 0.473 0.917 0.417 CB 1.005 13 residues pruned to eliminate duplicates Z: 13 4.568 1.880 0.006 0.475 0.833 0.250 CB 0.858 13 residues pruned to eliminate duplicates Z: 7 3.910 1.860 0.191 0.306 1.000 0.500 CB 0.893 7 residues pruned to eliminate duplicates Z: 7 3.137 1.834 0.018 0.353 1.000 0.500 CB 0.805 7 residues pruned to eliminate duplicates Z: 8 4.172 1.914 0.004 0.452 1.000 0.429 CB 0.862 8 residues pruned to eliminate duplicates Z: 7 3.106 1.839 0.004 0.376 1.000 0.500 CB 0.784 7 residues pruned to eliminate duplicates Z: 7 4.287 1.954 -0.002 0.452 1.000 0.333 CB 0.943 7 residues pruned to eliminate duplicates Z: 8 6.455 1.978 0.277 0.509 0.714 0.429 CB 1.340 Z: 10 6.766 1.483 0.110 0.740 1.000 0.667 CB 1.105 8 residues pruned to eliminate duplicates Z: 6 6.263 1.868 0.226 0.437 1.000 0.400 CB 1.305 6 residues pruned to eliminate duplicates Z: 10 6.091 1.656 0.377 0.365 0.889 0.556 N 1.159 16 residues pruned to eliminate duplicates Z: 7 2.851 1.556 -0.119 0.378 1.000 0.500 CB 0.967 Z: 6 6.702 1.571 1.097 0.480 0.800 0.600 N 1.160 Z: 6 3.242 1.494 0.449 0.489 0.600 0.600 O 1.129 4 residues pruned to eliminate duplicates Z: 8 9.889 1.676 0.451 0.871 1.000 0.714 N 1.121 Z: 8 8.170 1.887 0.600 0.716 0.714 0.429 CB 1.177 7 residues pruned to eliminate duplicates Z: 7 10.404 1.825 0.670 0.595 1.000 0.500 CB 1.273 7 residues pruned to eliminate duplicates Z: 7 4.858 1.751 0.497 0.541 0.667 0.500 CB 1.091 7 residues pruned to eliminate duplicates 7 1.805 1.422 0.527 0.214 0.667 0.333 CB 0.713 ? Z: 6 4.934 1.431 0.711 0.759 1.000 0.800 O 0.716 6 residues pruned to eliminate duplicates Z: 9 4.935 1.932 0.003 0.251 0.875 0.625 CB 1.370 9 residues pruned to eliminate duplicates Z: 17 7.276 1.855 0.256 0.219 0.875 0.688 CB 1.241 17 residues pruned to eliminate duplicates Z: 13 6.505 1.626 0.718 0.202 0.833 0.333 CB 1.149 13 residues pruned to eliminate duplicates Z: 12 8.922 1.773 0.559 0.345 0.909 0.545 N 1.267 16 residues pruned to eliminate duplicates Z: 7 6.066 1.883 -0.241 0.791 1.000 0.667 O 1.341 Z: 9 5.889 2.051 0.103 0.470 0.750 0.625 CB 1.265 Z: 7 7.767 2.145 0.208 0.517 0.833 0.500 CB 1.444 9 residues pruned to eliminate duplicates Z: 8 7.512 1.946 0.511 0.380 0.857 0.714 CB 1.281 6 residues pruned to eliminate duplicates Z: 11 6.680 1.942 0.411 0.412 0.700 0.400 CB 1.207 10 residues pruned to eliminate duplicates 69 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 14 D: 11 E: 8 F: 9 G: 13 CC for partial structure against native data = 9.49 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.425, Connect. = 0.610 for dens.mod. cycle 1 = 0.300, Contrast = 0.517, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.575, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.586, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.592, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.593, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.595, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.595, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.595, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 986 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 174 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 7.450 1.529 0.567 0.737 0.875 0.500 CB 1.016 B: 16 4.511 1.778 0.030 0.487 0.867 0.600 CB 0.744 C: 8 2.995 1.534 0.371 0.221 0.714 0.429 CB 1.045 D: 7 3.413 1.435 0.377 0.382 1.000 0.333 CB 0.799 E: 6 6.627 1.749 0.277 0.846 1.000 1.000 CB 0.986 F: 12 7.555 1.940 0.179 0.585 1.000 0.364 CB 0.918 11 residues pruned to eliminate duplicates G: 13 6.004 1.782 0.178 0.246 0.833 0.250 CB 1.328 H: 7 2.206 1.780 -0.170 0.326 0.500 0.500 CB 1.475 6 0.994 1.426 0.072 0.317 0.400 0.400 O 0.890 ? I: 8 6.187 1.898 0.122 0.661 0.857 0.429 CB 1.103 J: 16 8.923 1.823 0.304 0.365 0.867 0.333 N 1.293 13 residues pruned to eliminate duplicates K: 6 2.442 1.679 0.488 0.384 0.400 0.400 CB 1.236 5 residues pruned to eliminate duplicates L: 9 3.653 1.733 0.319 0.549 0.875 0.375 CB 0.615 7 residues pruned to eliminate duplicates M: 6 3.839 1.725 0.145 0.679 1.000 0.800 CB 0.737 9 1.154 1.381 0.210 0.264 0.750 0.375 CB 0.426 ? N: 7 7.468 1.704 0.591 0.862 0.833 0.833 CB 0.991 6 residues pruned to eliminate duplicates O: 7 3.841 1.997 -0.014 0.226 0.833 0.500 CB 1.316 P: 7 5.448 1.166 0.866 0.827 1.000 0.667 N 0.770 Q: 6 2.516 1.589 0.216 0.349 0.800 0.400 CB 0.858 3 residues pruned to eliminate duplicates R: 15 5.719 1.764 0.291 0.424 0.786 0.500 CB 0.924 15 residues pruned to eliminate duplicates S: 20 7.049 1.812 0.112 0.407 0.947 0.526 CB 0.934 22 residues pruned to eliminate duplicates T: 6 2.176 1.867 0.575 0.100 0.600 0.200 CB 0.919 U: 9 6.137 1.653 0.424 0.469 0.750 0.250 O 1.268 V: 11 4.095 1.543 0.349 0.393 0.600 0.500 CB 1.162 8 residues pruned to eliminate duplicates 6 0.786 1.163 -0.150 0.545 1.000 0.600 O 0.340 ? W: 9 7.297 1.727 0.493 0.526 0.875 0.375 CB 1.115 8 residues pruned to eliminate duplicates X: 10 3.441 1.567 0.595 0.562 0.667 0.333 CB 0.648 15 residues pruned to eliminate duplicates 6 1.044 1.150 0.656 0.130 0.600 0.400 CB 0.648 ? Y: 7 3.337 1.624 0.351 0.348 0.667 0.500 N 1.097 Z: 6 4.714 1.528 0.690 0.256 0.800 0.600 N 1.350 Z: 6 2.805 1.335 0.702 0.298 0.800 0.600 CB 0.865 Z: 14 4.499 1.413 0.239 0.216 0.923 0.308 CB 1.079 Z: 7 2.155 1.553 0.190 0.427 0.833 0.500 CB 0.616 Z: 7 3.299 1.571 0.432 0.408 0.833 0.500 CB 0.791 Using tripeptides from previous cycle as seeds Z: 7 3.593 1.704 0.062 0.310 0.833 0.333 CB 1.201 Z: 7 12.583 1.746 0.651 0.861 1.000 0.833 CB 1.310 7 residues pruned to eliminate duplicates Z: 7 13.197 1.768 0.659 0.863 1.000 0.500 CB 1.348 7 residues pruned to eliminate duplicates Z: 7 12.973 1.819 0.569 0.825 1.000 0.667 CB 1.401 7 residues pruned to eliminate duplicates Z: 7 12.915 1.780 0.625 0.855 1.000 0.667 CB 1.345 7 residues pruned to eliminate duplicates Z: 7 13.655 1.817 0.609 0.861 1.000 0.833 CB 1.400 7 residues pruned to eliminate duplicates Z: 7 14.137 1.791 0.758 0.842 1.000 0.667 CB 1.366 7 residues pruned to eliminate duplicates Z: 7 4.803 1.645 0.224 0.373 1.000 0.667 CB 1.116 Z: 6 5.013 1.590 0.817 0.276 0.800 0.400 N 1.250 6 residues pruned to eliminate duplicates Z: 12 6.456 1.944 0.095 0.413 0.818 0.364 CB 1.224 11 residues pruned to eliminate duplicates Z: 9 5.957 1.843 -0.066 0.753 0.875 0.750 O 1.116 10 residues pruned to eliminate duplicates Z: 11 8.155 1.734 0.310 0.695 0.900 0.700 CB 1.056 11 residues pruned to eliminate duplicates Z: 11 11.014 1.718 0.563 0.728 0.900 0.600 O 1.173 11 residues pruned to eliminate duplicates Z: 9 7.123 1.749 0.242 0.645 0.875 0.625 O 1.157 9 residues pruned to eliminate duplicates Z: 9 6.436 1.893 0.374 0.366 0.750 0.125 CB 1.347 9 residues pruned to eliminate duplicates Z: 9 4.815 1.883 0.146 0.244 0.875 0.375 CB 1.211 9 residues pruned to eliminate duplicates Z: 9 8.501 1.989 0.432 0.471 1.000 0.625 CB 1.088 9 residues pruned to eliminate duplicates Z: 10 7.019 1.895 0.292 0.461 0.889 0.556 CB 1.118 10 residues pruned to eliminate duplicates Z: 11 5.949 1.809 0.409 0.499 0.700 0.200 CB 1.055 11 residues pruned to eliminate duplicates Z: 7 4.140 1.757 0.944 0.248 0.500 0.333 N 1.323 Z: 6 3.797 1.725 0.615 0.269 0.600 0.400 N 1.322 7 residues pruned to eliminate duplicates Z: 6 4.565 1.637 0.531 0.621 0.600 0.600 O 1.211 5 residues pruned to eliminate duplicates Z: 7 9.427 1.734 0.488 0.695 0.833 0.500 N 1.498 6 residues pruned to eliminate duplicates Z: 9 15.979 1.917 0.571 0.796 1.000 0.375 CB 1.447 11 residues pruned to eliminate duplicates Z: 10 10.763 1.680 0.619 0.719 0.889 0.556 CB 1.217 10 residues pruned to eliminate duplicates Z: 14 6.803 1.633 0.450 0.416 0.846 0.308 N 1.028 8 residues pruned to eliminate duplicates Z: 10 13.171 1.743 0.652 0.735 1.000 0.667 CB 1.235 10 residues pruned to eliminate duplicates Z: 8 11.619 1.854 0.753 0.556 0.857 0.714 CB 1.493 8 residues pruned to eliminate duplicates Z: 6 2.203 1.716 0.087 0.233 0.600 0.200 N 1.200 6 residues pruned to eliminate duplicates Z: 11 4.798 1.867 0.147 0.414 0.800 0.400 CB 0.969 11 residues pruned to eliminate duplicates Z: 9 6.359 1.880 0.529 0.472 0.875 0.500 CB 0.920 9 residues pruned to eliminate duplicates Z: 10 7.950 1.979 0.369 0.328 0.889 0.444 CB 1.329 10 residues pruned to eliminate duplicates Z: 9 8.761 1.937 0.534 0.329 0.875 0.500 CB 1.437 9 residues pruned to eliminate duplicates Z: 14 7.525 1.883 0.176 0.309 0.846 0.462 N 1.377 14 residues pruned to eliminate duplicates Z: 11 9.168 1.910 0.318 0.443 0.900 0.600 CB 1.357 11 residues pruned to eliminate duplicates Z: 13 10.462 1.846 0.434 0.349 0.917 0.333 N 1.466 14 residues pruned to eliminate duplicates Z: 9 5.389 1.996 0.309 0.285 0.625 0.500 N 1.487 9 residues pruned to eliminate duplicates Z: 11 5.199 1.933 0.085 0.255 0.700 0.500 CB 1.482 11 residues pruned to eliminate duplicates Z: 11 3.390 1.789 0.165 0.113 0.600 0.200 CB 1.398 11 residues pruned to eliminate duplicates 74 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 14 D: 11 E: 7 F: 15 G: 13 CC for partial structure against native data = 9.82 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.430, Connect. = 0.620 for dens.mod. cycle 1 = 0.300, Contrast = 0.520, Connect. = 0.664 for dens.mod. cycle 2 = 0.300, Contrast = 0.582, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.592, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.595, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.596, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.596, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.595, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.594, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.593, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 960 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 170 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.861 2.044 0.444 0.761 0.800 0.600 CB 1.180 B: 11 8.259 1.940 0.171 0.518 1.000 0.400 CB 1.129 C: 12 8.898 1.889 0.371 0.564 0.818 0.545 CB 1.190 10 residues pruned to eliminate duplicates D: 6 3.585 1.572 -0.087 0.518 1.000 0.600 CB 1.097 E: 11 7.993 1.896 0.221 0.513 0.800 0.600 CB 1.347 F: 8 5.203 1.748 0.247 0.314 0.857 0.714 N 1.292 G: 10 2.551 1.569 0.048 0.227 0.556 0.444 N 1.280 H: 15 9.188 1.807 0.362 0.458 0.786 0.357 N 1.325 I: 7 3.461 1.736 0.006 0.571 0.833 0.667 CB 0.906 J: 8 3.203 1.736 0.134 0.454 1.000 0.714 CB 0.645 K: 6 2.277 1.503 0.208 0.359 0.800 0.800 CB 0.816 6 1.947 1.764 0.378 0.287 0.400 0.400 N 1.138 ? L: 8 3.647 1.873 0.027 0.397 0.857 0.571 CB 0.931 8 residues pruned to eliminate duplicates M: 10 6.399 1.807 0.373 0.555 0.778 0.444 N 1.048 10 residues pruned to eliminate duplicates N: 7 4.583 1.923 -0.087 0.532 1.000 1.000 CB 1.033 7 residues pruned to eliminate duplicates 6 0.455 1.417 0.461 0.306 0.400 0.400 N 0.305 ? O: 11 5.375 1.907 0.120 0.229 0.800 0.500 CB 1.365 11 residues pruned to eliminate duplicates P: 15 3.647 1.537 0.457 0.270 0.571 0.500 CB 0.990 Q: 6 2.409 1.874 -0.103 0.350 0.800 0.600 CB 0.943 6 residues pruned to eliminate duplicates R: 8 3.892 1.535 0.166 0.385 0.857 0.143 CB 1.083 S: 7 2.675 1.411 -0.059 0.440 0.833 0.500 O 1.049 T: 7 2.113 1.484 0.750 0.245 0.500 0.333 CB 0.892 U: 9 3.995 1.736 -0.021 0.344 1.000 0.375 CB 0.985 V: 6 2.029 1.728 0.209 0.284 0.600 0.400 CB 0.923 W: 6 6.070 1.910 0.672 0.319 0.800 0.400 CB 1.297 X: 6 3.528 1.344 0.501 0.400 0.800 0.400 N 1.086 Y: 6 6.367 1.606 0.748 0.548 0.800 0.600 O 1.209 Z: 7 2.978 1.826 0.005 0.477 0.833 0.667 CB 0.813 7 residues pruned to eliminate duplicates Z: 14 8.718 1.757 0.181 0.442 1.000 0.462 CB 1.238 12 residues pruned to eliminate duplicates 6 1.771 1.429 0.119 0.298 0.800 0.600 O 0.776 ? Z: 10 2.448 1.235 0.187 0.291 0.778 0.444 O 0.905 6 1.263 1.208 0.315 0.287 0.600 0.400 N 0.753 ? Z: 12 5.012 1.503 0.489 0.437 0.818 0.818 CB 0.881 10 residues pruned to eliminate duplicates Z: 8 3.428 1.419 0.296 0.563 0.857 0.429 CB 0.773 Z: 15 6.552 1.646 0.268 0.380 0.929 0.214 CB 1.026 15 residues pruned to eliminate duplicates Z: 9 3.332 1.408 0.784 0.186 0.625 0.500 O 1.093 Z: 7 4.063 1.367 0.158 0.657 1.000 0.833 CA 0.906 Using tripeptides from previous cycle as seeds Z: 8 8.563 1.478 0.779 0.792 0.857 0.714 O 1.111 Z: 7 14.420 1.780 0.660 0.853 1.000 0.833 CB 1.472 8 residues pruned to eliminate duplicates Z: 6 5.603 1.725 0.508 0.438 0.800 0.400 N 1.283 6 residues pruned to eliminate duplicates Z: 15 8.702 1.883 0.262 0.511 0.929 0.571 CB 1.043 19 residues pruned to eliminate duplicates Z: 13 7.148 1.879 0.187 0.549 1.000 0.333 CB 0.882 13 residues pruned to eliminate duplicates Z: 12 7.156 2.007 0.150 0.453 0.818 0.273 CB 1.199 12 residues pruned to eliminate duplicates Z: 12 6.122 1.932 0.202 0.514 0.818 0.091 CB 0.958 12 residues pruned to eliminate duplicates Z: 15 7.021 1.924 0.055 0.465 0.929 0.214 CB 1.031 18 residues pruned to eliminate duplicates Z: 11 6.044 1.859 0.154 0.550 0.800 0.400 CB 1.061 11 residues pruned to eliminate duplicates Z: 9 9.098 1.918 0.439 0.512 0.875 0.625 CB 1.317 7 residues pruned to eliminate duplicates Z: 9 7.620 1.827 0.304 0.740 0.875 0.500 O 1.043 9 residues pruned to eliminate duplicates Z: 8 7.583 1.959 0.263 0.576 0.857 0.714 O 1.257 8 residues pruned to eliminate duplicates Z: 8 8.141 1.800 0.404 0.691 0.857 0.571 CB 1.193 8 residues pruned to eliminate duplicates Z: 8 7.729 1.930 0.576 0.687 0.714 0.714 CB 1.133 8 residues pruned to eliminate duplicates Z: 14 6.524 1.684 0.537 0.505 0.846 0.462 CB 0.822 12 residues pruned to eliminate duplicates Z: 10 6.568 1.747 0.451 0.632 0.667 0.333 CB 1.145 10 residues pruned to eliminate duplicates Z: 10 8.782 1.834 0.536 0.595 0.778 0.556 O 1.220 Z: 7 9.190 1.711 1.062 0.481 0.833 0.500 N 1.300 Z: 6 6.536 1.807 0.944 0.478 0.600 0.400 N 1.418 6 residues pruned to eliminate duplicates Z: 8 9.526 1.781 0.876 0.440 0.857 0.571 O 1.339 8 residues pruned to eliminate duplicates Z: 7 6.422 1.639 0.665 0.697 0.667 0.500 O 1.204 7 residues pruned to eliminate duplicates Z: 8 4.411 1.785 0.262 0.375 0.714 0.143 CB 1.184 Z: 9 13.577 1.945 0.578 0.732 1.000 0.500 CB 1.270 8 residues pruned to eliminate duplicates Z: 8 12.450 2.038 0.490 0.638 0.857 0.429 CB 1.590 9 residues pruned to eliminate duplicates Z: 8 7.537 1.853 0.479 0.524 0.714 0.429 CB 1.421 8 residues pruned to eliminate duplicates Z: 8 8.422 2.025 0.567 0.613 0.714 0.286 N 1.262 8 residues pruned to eliminate duplicates Z: 11 8.058 1.793 0.514 0.497 0.800 0.400 CB 1.178 11 residues pruned to eliminate duplicates Z: 14 12.603 1.840 0.481 0.485 1.000 0.308 N 1.302 8 residues pruned to eliminate duplicates Z: 6 5.565 1.752 0.273 0.280 1.000 0.200 O 1.432 6 residues pruned to eliminate duplicates Z: 15 5.380 1.707 0.459 0.206 0.643 0.214 N 1.272 15 residues pruned to eliminate duplicates Z: 15 10.363 1.843 0.613 0.388 0.786 0.214 N 1.334 15 residues pruned to eliminate duplicates Z: 15 11.119 1.836 0.468 0.392 0.857 0.429 N 1.442 15 residues pruned to eliminate duplicates Z: 8 4.212 1.743 0.059 0.251 0.857 0.143 N 1.340 8 residues pruned to eliminate duplicates Z: 17 6.094 1.829 0.114 0.249 0.750 0.375 CB 1.332 17 residues pruned to eliminate duplicates Z: 15 7.196 1.916 0.248 0.276 0.786 0.429 CB 1.319 15 residues pruned to eliminate duplicates Z: 12 3.935 1.896 -0.001 0.239 0.818 0.273 CB 1.036 12 residues pruned to eliminate duplicates Z: 11 7.197 1.965 0.166 0.378 0.800 0.400 CB 1.415 11 residues pruned to eliminate duplicates Z: 6 6.730 1.712 0.347 0.475 1.000 0.800 N 1.338 6 residues pruned to eliminate duplicates Z: 17 4.797 1.715 0.172 0.147 0.688 0.375 CB 1.342 17 residues pruned to eliminate duplicates Z: 12 7.696 1.739 0.330 0.319 0.909 0.364 N 1.347 12 residues pruned to eliminate duplicates Z: 12 8.106 1.812 0.589 0.365 0.818 0.182 N 1.199 12 residues pruned to eliminate duplicates Z: 13 9.298 1.865 0.438 0.350 0.833 0.250 N 1.414 13 residues pruned to eliminate duplicates Z: 15 5.953 1.774 0.186 0.255 0.714 0.071 CB 1.403 15 residues pruned to eliminate duplicates 72 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 12 D: 10 E: 7 F: 14 G: 15 CC for partial structure against native data = 10.98 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.444, Connect. = 0.622 for dens.mod. cycle 1 = 0.303, Contrast = 0.529, Connect. = 0.665 for dens.mod. cycle 2 = 0.303, Contrast = 0.596, Connect. = 0.702 for dens.mod. cycle 3 TimeTaking 85.57