null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:11:37 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: ./1vky-3.0-parrot-mrncs/1vky-3.0-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./1vky-3.0-parrot-mrncs/1vky-3.0-parrot-mrncs.ins Phases from ./1vky-3.0-parrot-mrncs/1vky-3.0-parrot-mrncs.phi Native data from ./1vky-3.0-parrot-mrncs/1vky-3.0-parrot-mrncs.hkl Listing output to ./1vky-3.0-parrot-mrncs/1vky-3.0-parrot-mrncs.lst Phases output to ./1vky-3.0-parrot-mrncs/1vky-3.0-parrot-mrncs.phs Poly-Ala trace output to ./1vky-3.0-parrot-mrncs/1vky-3.0-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: I 2 2 2 Allowed origin shift code: 15 19666 Reflections read from file ./1vky-3.0-parrot-mrncs/1vky-3.0-parrot-mrncs.phi 19666 Reflections read from file ./1vky-3.0-parrot-mrncs/1vky-3.0-parrot-mrncs.hkl 19666 Unique data, highest resolution = 3.000 Angstroms Anisotropic scaling: intensities multiplied by -0.000262h^2 +0.000072k^2 +0.000217l^2 +0.000000kl +0.000000hl +0.000000hk 47 Reflections with d > 3.200 and 0 in range 3.200 > d > 3.000 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 33 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 16 Extra Fourier layers will be generated <|E^2-1|> = 0.673 = 0.300, Contrast = 0.490, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.567, Connect. = 0.643 for dens.mod. cycle 2 = 0.300, Contrast = 0.696, Connect. = 0.673 for dens.mod. cycle 3 = 0.300, Contrast = 0.747, Connect. = 0.688 for dens.mod. cycle 4 = 0.300, Contrast = 0.780, Connect. = 0.697 for dens.mod. cycle 5 = 0.300, Contrast = 0.804, Connect. = 0.703 for dens.mod. cycle 6 = 0.300, Contrast = 0.819, Connect. = 0.708 for dens.mod. cycle 7 = 0.300, Contrast = 0.832, Connect. = 0.711 for dens.mod. cycle 8 = 0.300, Contrast = 0.841, Connect. = 0.714 for dens.mod. cycle 9 = 0.300, Contrast = 0.847, Connect. = 0.716 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1439 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 409 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.587 1.839 0.152 0.346 0.800 0.400 N 1.431 B: 6 9.057 1.854 0.253 0.650 1.000 0.600 CB 1.515 C: 14 5.858 1.751 0.078 0.396 0.846 0.462 CB 1.136 D: 13 12.196 1.660 0.699 0.796 0.917 0.750 O 1.051 E: 16 9.745 1.723 0.491 0.429 0.867 0.467 CB 1.216 F: 17 9.399 1.638 0.378 0.445 0.812 0.625 N 1.356 G: 7 7.436 1.788 0.690 0.845 0.833 0.833 CB 0.896 H: 11 4.393 1.675 0.339 0.298 0.600 0.200 N 1.294 I: 8 10.391 1.715 0.423 0.865 1.000 0.857 CB 1.178 J: 9 7.711 1.737 0.498 0.499 0.750 0.500 CB 1.399 K: 6 5.972 1.712 0.544 0.402 0.800 0.800 CB 1.401 L: 9 5.105 1.646 0.345 0.419 0.875 0.500 CB 1.015 M: 7 9.644 1.711 0.506 0.713 1.000 0.667 O 1.259 7 residues pruned to eliminate duplicates N: 7 7.551 1.898 0.157 0.574 1.000 0.667 CB 1.308 O: 8 6.242 1.702 1.063 0.821 0.571 0.286 CB 0.891 P: 9 6.482 1.713 0.459 0.405 0.875 0.750 CB 1.158 Q: 9 8.461 1.540 0.627 0.744 0.750 0.500 CB 1.279 R: 8 8.197 1.527 0.350 0.650 1.000 0.571 CA 1.307 S: 16 10.178 1.629 0.897 0.380 0.933 0.733 N 1.035 T: 9 2.471 1.383 0.700 0.193 0.625 0.250 N 0.858 U: 12 8.660 1.553 0.633 0.492 0.818 0.545 CB 1.267 6 1.729 1.577 0.095 0.475 0.600 0.400 CB 0.765 ? V: 8 9.779 1.689 0.652 0.492 1.000 0.714 O 1.336 W: 14 6.300 1.562 0.671 0.311 0.692 0.308 N 1.192 X: 6 7.314 1.645 0.619 0.553 0.800 0.800 O 1.458 Y: 11 11.766 1.735 0.816 0.815 0.800 0.600 O 1.123 8 residues pruned to eliminate duplicates Z: 7 4.541 1.678 0.642 0.650 1.000 0.833 CB 0.585 Z: 10 6.877 1.753 0.289 0.305 0.889 0.444 CB 1.418 Z: 11 4.911 1.497 0.522 0.665 0.800 0.600 CB 0.731 7 1.955 1.536 0.360 0.601 0.833 0.500 CB 0.416 ? Z: 9 5.073 1.472 0.521 0.677 0.750 0.500 O 0.907 9 residues pruned to eliminate duplicates Z: 6 2.216 1.522 0.400 0.293 0.600 0.400 CB 0.977 Z: 6 6.574 1.637 0.520 0.556 1.000 0.600 CB 1.118 Z: 19 11.222 1.771 0.496 0.390 0.833 0.444 CB 1.346 15 residues pruned to eliminate duplicates 7 1.664 1.569 0.133 0.300 0.500 0.500 CB 0.956 ? Z: 6 3.302 1.695 -0.230 0.513 1.000 0.800 CB 1.117 Z: 9 7.774 1.823 0.642 0.646 0.875 0.625 CB 0.916 Z: 10 7.440 1.848 0.274 0.639 0.667 0.556 O 1.387 10 residues pruned to eliminate duplicates Z: 6 3.821 1.523 0.315 0.389 1.000 0.400 N 0.960 Z: 12 27.379 1.847 1.082 0.900 1.000 1.000 CB 1.534 6 residues pruned to eliminate duplicates Z: 7 3.487 1.792 0.096 0.397 0.833 0.833 CB 0.970 Z: 7 10.738 1.805 0.541 0.660 1.000 0.500 CB 1.359 6 residues pruned to eliminate duplicates Z: 7 2.498 1.278 0.898 0.539 1.000 0.333 CB 0.405 Z: 13 7.047 1.638 0.308 0.345 0.833 0.500 CB 1.348 Z: 6 3.895 1.718 0.147 0.488 0.800 0.400 CB 1.118 Z: 14 13.024 1.671 0.701 0.676 0.846 0.615 O 1.277 14 residues pruned to eliminate duplicates Z: 7 5.903 1.651 0.286 0.526 0.833 0.500 N 1.328 7 residues pruned to eliminate duplicates Z: 9 7.685 1.721 0.319 0.556 0.875 0.625 CB 1.296 9 residues pruned to eliminate duplicates Z: 7 3.633 1.496 0.222 0.411 0.833 0.667 CB 1.069 Z: 10 4.620 1.733 0.475 0.313 0.556 0.333 CB 1.334 2 residues pruned to eliminate duplicates Z: 7 2.961 1.651 0.209 0.249 0.667 0.333 CB 1.214 Z: 19 6.939 1.538 0.612 0.283 0.722 0.444 CB 1.167 Z: 13 17.789 1.698 0.895 0.771 0.917 0.500 CB 1.370 13 residues pruned to eliminate duplicates Z: 9 6.607 1.587 0.789 0.512 0.750 0.625 CB 1.084 7 1.466 1.511 0.398 0.166 0.667 0.333 CB 0.638 ? Z: 8 4.845 1.511 0.361 0.461 0.857 0.429 N 1.081 Z: 8 2.865 1.583 0.664 0.407 0.857 0.571 CB 0.529 Z: 7 9.834 1.541 0.830 0.838 0.833 0.833 CB 1.277 Z: 7 3.950 1.560 0.912 0.331 0.833 0.667 N 0.781 7 residues pruned to eliminate duplicates Z: 9 5.949 1.633 0.300 0.619 0.750 0.625 CB 1.181 Z: 15 18.475 1.671 0.893 0.787 0.929 0.429 N 1.306 14 residues pruned to eliminate duplicates Z: 8 5.702 1.490 0.758 0.664 0.714 0.571 O 0.990 8 residues pruned to eliminate duplicates Z: 15 4.161 1.656 0.461 0.237 0.571 0.357 CB 1.092 Z: 6 3.866 1.732 0.467 0.283 0.600 0.600 O 1.448 Z: 9 4.805 1.658 0.247 0.448 0.875 0.500 CB 0.991 9 residues pruned to eliminate duplicates Z: 6 5.863 1.778 0.403 0.664 1.000 1.000 CB 0.903 8 residues pruned to eliminate duplicates Z: 6 9.800 1.711 0.870 0.621 0.800 0.600 CB 1.527 Z: 15 10.484 1.722 0.344 0.486 0.857 0.571 O 1.433 Z: 8 3.865 1.556 0.493 0.242 0.714 0.429 CB 1.186 Z: 8 10.390 1.631 0.559 0.655 1.000 1.000 CB 1.337 6 residues pruned to eliminate duplicates Z: 7 4.996 1.613 0.425 0.462 0.833 0.500 N 1.107 Z: 12 6.129 1.608 0.463 0.352 0.727 0.273 CB 1.268 8 residues pruned to eliminate duplicates Z: 17 7.355 1.684 0.348 0.426 0.750 0.250 CB 1.166 Z: 16 6.793 1.416 0.540 0.422 0.800 0.400 CB 1.091 Z: 6 2.666 1.515 0.655 0.399 0.600 0.400 CB 0.881 Z: 7 6.496 1.646 0.287 0.827 0.833 0.667 O 1.132 Z: 18 8.433 1.627 0.560 0.354 0.706 0.412 N 1.337 14 residues pruned to eliminate duplicates Z: 7 6.222 1.564 0.244 0.720 0.833 0.667 O 1.284 Z: 16 17.556 1.596 0.795 0.778 0.933 0.533 O 1.326 15 residues pruned to eliminate duplicates Z: 12 7.796 1.544 0.691 0.433 0.818 0.182 N 1.180 Z: 8 4.092 1.593 0.778 0.329 0.571 0.429 CB 1.152 Z: 11 15.986 1.815 0.869 0.875 0.700 0.600 N 1.548 10 residues pruned to eliminate duplicates 6 1.621 1.217 0.707 0.507 0.600 0.600 CB 0.577 ? Z: 7 4.581 1.521 0.620 0.328 0.833 0.333 N 1.100 Z: 8 4.385 1.548 0.486 0.372 0.714 0.571 CB 1.157 Z: 6 3.500 1.588 0.772 0.411 0.600 0.400 CB 1.018 Z: 15 16.372 1.614 0.854 0.810 0.857 0.714 CB 1.303 15 residues pruned to eliminate duplicates Z: 6 2.452 1.603 -0.003 0.432 0.800 0.400 CB 0.921 Z: 14 8.290 1.591 0.833 0.387 0.769 0.385 CB 1.155 Z: 16 7.238 1.533 0.573 0.526 0.733 0.533 N 1.030 7 residues pruned to eliminate duplicates Z: 11 5.556 1.628 0.592 0.323 0.800 0.500 CB 1.030 11 residues pruned to eliminate duplicates Z: 14 10.172 1.831 0.307 0.467 1.000 0.692 CB 1.220 14 residues pruned to eliminate duplicates Z: 12 11.316 1.680 0.619 0.592 1.000 0.727 O 1.148 34 residues pruned to eliminate duplicates Z: 18 7.779 1.674 0.586 0.221 0.824 0.529 CB 1.197 Z: 8 5.978 1.664 0.302 0.657 1.000 0.857 O 0.901 Z: 8 3.392 1.393 0.349 0.327 0.857 0.429 CB 0.963 Z: 6 7.499 1.567 0.424 0.756 1.000 0.600 O 1.198 Z: 16 6.130 1.790 0.250 0.288 0.667 0.600 O 1.346 Z: 10 6.050 1.701 0.306 0.496 0.778 0.667 CB 1.172 10 residues pruned to eliminate duplicates Z: 7 4.065 1.799 0.325 0.279 0.667 0.500 CB 1.341 Z: 7 3.332 1.550 0.061 0.306 0.833 0.667 CB 1.232 Z: 16 8.523 1.726 0.503 0.465 0.733 0.400 CB 1.199 30 residues pruned to eliminate duplicates Z: 6 4.618 1.358 0.494 0.776 1.000 0.600 O 0.798 Z: 8 4.514 1.505 0.369 0.408 0.857 0.429 N 1.064 8 residues pruned to eliminate duplicates Z: 6 2.570 1.265 1.004 0.747 0.800 0.800 CB 0.455 Z: 7 2.089 1.416 0.141 0.344 0.667 0.500 O 0.938 Z: 13 4.193 1.669 0.071 0.324 0.750 0.500 CB 1.096 Z: 16 6.023 1.335 0.556 0.471 0.800 0.467 N 0.964 Z: 21 7.867 1.772 0.393 0.249 0.650 0.400 O 1.463 30 residues pruned to eliminate duplicates Z: 17 10.979 1.795 0.396 0.630 0.750 0.438 CB 1.293 27 residues pruned to eliminate duplicates Z: 8 9.113 1.724 0.465 0.644 1.000 0.857 CB 1.192 6 residues pruned to eliminate duplicates Z: 6 2.544 1.399 0.066 0.306 0.800 0.800 N 1.184 Z: 17 19.005 1.616 0.799 0.812 0.875 0.688 N 1.424 22 residues pruned to eliminate duplicates Z: 9 6.392 1.622 0.378 0.430 0.875 0.500 O 1.242 Z: 7 4.581 1.596 0.516 0.482 0.833 0.833 CB 0.945 Z: 11 6.651 1.774 0.198 0.307 1.000 0.600 CB 1.227 11 residues pruned to eliminate duplicates Z: 18 8.683 1.687 0.421 0.444 0.765 0.412 CB 1.217 Z: 15 8.290 1.555 0.636 0.505 0.786 0.714 N 1.103 26 residues pruned to eliminate duplicates Z: 6 2.724 1.505 -0.039 0.570 1.000 0.600 CB 0.788 Z: 6 2.341 1.520 -0.273 0.801 1.000 1.000 CB 0.728 6 1.581 1.351 0.060 0.413 1.000 0.400 CB 0.541 ? Z: 6 3.137 1.563 0.609 0.389 0.600 0.600 N 1.046 6 residues pruned to eliminate duplicates Z: 6 3.506 1.610 0.400 0.450 0.600 0.400 CB 1.221 5 residues pruned to eliminate duplicates Z: 6 2.469 1.442 0.182 0.487 0.800 0.600 CB 0.820 Z: 8 5.436 1.466 0.372 0.627 0.857 0.429 CB 1.057 Z: 11 4.373 1.692 0.091 0.378 0.700 0.400 O 1.219 Z: 7 2.567 1.556 0.862 0.320 0.667 0.500 CB 0.662 Z: 11 7.347 1.620 0.676 0.610 0.700 0.500 CB 1.101 Z: 8 6.996 1.555 0.618 0.692 0.714 0.571 CB 1.234 8 residues pruned to eliminate duplicates Z: 12 4.282 1.516 0.314 0.410 0.727 0.545 CB 0.979 Z: 12 2.130 1.440 0.180 0.162 0.636 0.273 CB 0.898 6 residues pruned to eliminate duplicates Z: 6 5.920 1.693 0.449 0.529 0.800 0.200 CB 1.312 Z: 6 3.174 1.558 0.170 0.333 0.800 0.600 CB 1.168 6 residues pruned to eliminate duplicates Z: 23 8.480 1.575 0.616 0.367 0.636 0.273 N 1.288 6 1.621 1.375 0.398 0.269 0.600 0.600 CB 0.817 ? Z: 13 4.434 1.506 0.052 0.487 0.833 0.500 CB 0.983 Z: 6 3.483 1.711 0.327 0.294 0.600 0.600 O 1.440 Z: 7 6.488 1.505 0.319 0.761 1.000 0.500 CB 1.058 Z: 7 2.761 1.538 0.404 0.319 0.833 0.500 CB 0.764 Z: 10 4.767 1.489 0.240 0.369 0.889 0.667 CB 1.115 Z: 9 4.309 1.596 0.319 0.254 0.750 0.375 O 1.279 Z: 7 3.180 1.659 0.472 0.339 0.500 0.333 CB 1.266 Z: 7 4.417 1.483 0.604 0.447 0.833 0.667 N 0.960 7 1.482 1.507 -0.146 0.140 0.667 0.500 CB 1.102 ? Z: 7 3.745 1.597 0.122 0.517 0.833 0.833 N 1.007 Z: 8 2.309 1.584 0.263 0.358 0.429 0.286 N 1.186 Z: 8 2.641 1.242 0.243 0.202 0.857 0.571 CB 1.075 Z: 7 3.229 1.372 0.179 0.444 0.833 0.667 N 1.036 Z: 11 6.326 1.709 0.335 0.568 0.800 0.700 CB 1.026 Z: 6 5.165 1.569 0.512 0.544 0.800 0.600 N 1.166 Z: 7 3.973 1.578 0.216 0.391 0.667 0.500 N 1.424 13 residues pruned to eliminate duplicates 310 residues left after pruning, divided into chains as follows: A: 13 B: 8 C: 10 D: 6 E: 6 F: 20 G: 6 H: 8 I: 6 J: 10 K: 9 L: 21 M: 6 N: 8 O: 6 P: 9 Q: 12 R: 25 S: 8 T: 9 U: 9 V: 17 W: 7 X: 6 Y: 8 Z: 10 Z: 6 Z: 8 Z: 33 CC for partial structure against native data = 23.82 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.581, Connect. = 0.617 for dens.mod. cycle 1 = 0.300, Contrast = 0.699, Connect. = 0.654 for dens.mod. cycle 2 = 0.300, Contrast = 0.815, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.836, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.849, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.854, Connect. = 0.710 for dens.mod. cycle 6 = 0.300, Contrast = 0.856, Connect. = 0.713 for dens.mod. cycle 7 = 0.300, Contrast = 0.857, Connect. = 0.714 for dens.mod. cycle 8 = 0.300, Contrast = 0.857, Connect. = 0.715 for dens.mod. cycle 9 = 0.300, Contrast = 0.855, Connect. = 0.716 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1501 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 366 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 18.301 2.063 0.860 0.883 0.889 0.778 CB 1.293 B: 14 21.813 2.149 0.563 0.862 1.000 0.923 CB 1.322 10 residues pruned to eliminate duplicates C: 16 18.049 1.908 0.500 0.592 1.000 0.667 N 1.491 D: 8 4.340 1.925 0.347 0.427 0.714 0.714 CB 0.956 E: 13 20.923 2.141 0.710 0.837 0.833 0.583 CB 1.481 13 residues pruned to eliminate duplicates F: 14 24.225 2.109 0.811 0.826 1.000 0.692 CB 1.327 15 residues pruned to eliminate duplicates G: 7 2.182 1.798 0.137 0.779 0.833 0.833 CB 0.409 H: 7 14.734 2.084 0.385 0.872 1.000 1.000 CB 1.518 I: 15 11.069 1.877 0.266 0.343 1.000 0.429 N 1.476 15 residues pruned to eliminate duplicates J: 10 7.444 1.797 0.547 0.577 0.889 0.667 CB 0.933 10 residues pruned to eliminate duplicates K: 9 3.395 1.791 0.178 0.274 0.500 0.375 O 1.470 L: 8 7.202 2.037 -0.002 0.601 0.857 0.714 CB 1.420 M: 15 23.279 2.068 0.632 0.854 1.000 0.786 CB 1.362 15 residues pruned to eliminate duplicates N: 13 14.981 1.713 0.425 0.873 1.000 0.667 CB 1.290 O: 8 10.593 1.959 0.641 0.593 1.000 0.714 CB 1.140 10 residues pruned to eliminate duplicates P: 12 5.123 1.902 0.340 0.217 0.636 0.455 CB 1.328 Q: 15 14.005 1.837 0.385 0.595 0.929 0.643 CB 1.448 16 residues pruned to eliminate duplicates R: 8 2.233 1.367 0.258 0.229 0.714 0.429 CB 0.943 S: 10 11.658 1.766 0.550 0.797 0.889 0.667 CB 1.231 T: 8 2.709 1.711 0.086 0.411 0.571 0.429 CB 1.059 U: 13 20.600 2.144 0.480 0.892 1.000 1.000 CB 1.346 13 residues pruned to eliminate duplicates V: 8 2.941 1.889 0.327 0.334 0.571 0.286 O 0.931 8 residues pruned to eliminate duplicates W: 33 13.501 1.822 0.455 0.455 0.719 0.469 CB 1.311 12 residues pruned to eliminate duplicates X: 14 14.437 2.099 0.363 0.752 0.692 0.615 CB 1.615 14 residues pruned to eliminate duplicates Y: 10 5.646 1.940 0.102 0.502 0.889 0.667 CB 0.988 Z: 17 9.267 1.803 0.573 0.353 0.812 0.438 CB 1.179 8 residues pruned to eliminate duplicates Z: 6 11.174 2.128 0.108 0.861 1.000 1.000 O 1.557 6 residues pruned to eliminate duplicates Z: 7 4.373 1.985 -0.098 0.282 0.833 0.500 O 1.529 6 residues pruned to eliminate duplicates Z: 10 6.601 1.631 0.540 0.690 0.889 0.667 CB 0.828 10 residues pruned to eliminate duplicates Z: 40 14.805 1.815 0.275 0.423 0.872 0.564 CB 1.273 35 residues pruned to eliminate duplicates 7 1.752 1.584 -0.044 0.247 0.833 0.500 CB 0.758 ? Z: 11 13.626 1.644 0.599 0.874 0.900 0.800 N 1.325 Z: 6 4.023 1.816 0.254 0.397 0.600 0.600 CB 1.468 Z: 6 6.078 1.570 0.494 0.735 0.800 0.800 O 1.173 Z: 6 11.844 1.975 0.245 0.821 1.000 0.800 O 1.632 6 residues pruned to eliminate duplicates Z: 9 9.820 1.863 0.376 0.448 1.000 0.500 N 1.429 10 residues pruned to eliminate duplicates Z: 7 2.984 1.655 0.104 0.369 0.667 0.500 CB 1.150 Z: 6 7.630 1.939 0.256 0.820 1.000 0.800 CB 1.061 Z: 14 20.324 1.884 0.739 0.621 1.000 0.692 N 1.534 14 residues pruned to eliminate duplicates Z: 6 2.543 1.543 0.425 0.288 0.600 0.400 CB 1.094 Z: 8 8.387 1.764 0.217 0.737 1.000 0.857 CB 1.194 Z: 15 18.548 2.040 0.508 0.920 1.000 0.929 CB 1.136 15 residues pruned to eliminate duplicates Z: 12 16.312 1.986 0.493 0.692 1.000 0.636 CB 1.393 12 residues pruned to eliminate duplicates Z: 8 6.629 1.814 0.140 0.799 0.714 0.714 CB 1.306 8 residues pruned to eliminate duplicates Z: 10 5.003 1.825 0.356 0.344 0.889 0.444 CB 0.898 Z: 7 6.408 1.906 1.068 0.128 0.667 0.333 N 1.584 Z: 10 6.937 2.026 0.250 0.489 0.667 0.333 CB 1.385 Z: 10 4.723 1.893 0.137 0.210 0.778 0.667 CB 1.325 10 residues pruned to eliminate duplicates Z: 12 10.622 1.552 0.464 0.856 0.909 0.455 CB 1.143 12 residues pruned to eliminate duplicates Z: 13 8.212 1.757 0.295 0.411 0.833 0.250 N 1.372 4 residues pruned to eliminate duplicates Z: 8 4.459 1.654 0.543 0.214 0.714 0.429 CB 1.295 Z: 16 11.018 1.788 0.308 0.469 0.933 0.533 CB 1.346 16 residues pruned to eliminate duplicates Z: 14 7.785 1.780 0.332 0.367 0.769 0.385 CB 1.365 Z: 6 3.015 1.439 0.875 0.435 0.600 0.600 CB 0.891 Z: 12 6.997 1.705 0.582 0.297 0.727 0.364 CB 1.350 10 residues pruned to eliminate duplicates Z: 10 3.014 1.529 0.270 0.267 0.556 0.333 CB 1.214 4 residues pruned to eliminate duplicates Z: 9 4.731 1.499 0.038 0.486 0.875 0.500 CB 1.245 Z: 6 3.300 1.412 0.291 0.330 0.800 0.600 N 1.219 Z: 9 7.451 1.711 0.817 0.508 0.750 0.500 CB 1.121 9 residues pruned to eliminate duplicates Z: 9 4.487 1.500 0.538 0.421 0.625 0.625 N 1.194 Z: 7 5.593 1.545 0.465 0.509 0.833 0.333 N 1.200 Z: 9 4.632 1.755 0.306 0.358 0.750 0.375 CB 1.110 6 residues pruned to eliminate duplicates Z: 12 12.294 1.997 0.451 0.814 0.909 0.727 CB 1.071 12 residues pruned to eliminate duplicates Z: 7 3.256 1.582 0.341 0.231 0.833 0.167 CB 1.028 Z: 10 2.542 1.766 -0.041 0.286 0.889 0.556 CB 0.717 Z: 10 3.163 1.646 0.363 0.261 0.667 0.333 CB 0.927 10 residues pruned to eliminate duplicates Z: 7 7.584 1.835 0.569 0.832 1.000 0.833 CB 0.808 Z: 17 11.412 1.764 0.508 0.525 0.812 0.688 CB 1.289 17 residues pruned to eliminate duplicates Z: 9 4.616 1.835 0.011 0.323 1.000 0.375 CB 1.069 10 residues pruned to eliminate duplicates Z: 6 5.882 1.538 0.521 0.595 1.000 0.400 N 1.027 Z: 7 4.132 1.366 0.777 0.447 0.833 0.667 N 0.880 Z: 7 2.327 1.554 0.075 0.177 0.667 0.500 N 1.260 Z: 7 5.280 1.743 0.239 0.341 0.833 0.667 N 1.424 Z: 6 4.849 1.652 0.530 0.683 0.800 0.800 CB 0.907 Z: 9 3.781 1.716 0.225 0.536 0.875 0.500 CB 0.701 Z: 18 14.125 2.013 0.510 0.552 0.824 0.588 CB 1.301 16 residues pruned to eliminate duplicates Z: 10 3.880 1.548 0.176 0.345 0.778 0.556 CB 1.081 Z: 10 11.815 1.697 0.671 0.904 0.778 0.778 O 1.273 10 residues pruned to eliminate duplicates Z: 6 4.341 1.517 0.499 0.330 1.000 0.800 CB 1.028 Z: 6 2.115 1.600 0.249 0.456 0.600 0.400 CB 0.825 Z: 6 3.093 1.591 0.058 0.286 0.800 0.600 N 1.306 Z: 8 3.026 1.638 -0.018 0.425 1.000 0.571 CB 0.769 Z: 6 2.390 1.764 -0.040 0.267 0.800 0.600 O 1.028 Z: 8 3.414 1.787 0.368 0.488 0.714 0.714 CB 0.748 Z: 15 6.280 1.595 0.505 0.288 0.714 0.286 CB 1.242 17 residues pruned to eliminate duplicates Z: 12 5.486 1.803 0.408 0.320 0.727 0.364 CB 1.093 12 residues pruned to eliminate duplicates Z: 13 3.796 1.690 0.543 0.210 0.583 0.250 CB 1.015 13 residues pruned to eliminate duplicates Z: 7 3.233 1.575 0.771 0.196 0.500 0.333 CA 1.360 Z: 10 11.952 1.632 0.530 0.854 1.000 0.889 CB 1.179 7 residues pruned to eliminate duplicates Z: 8 3.136 1.524 0.407 0.280 0.714 0.286 N 0.992 Z: 11 2.496 1.519 0.156 0.362 0.600 0.200 N 0.869 Z: 6 4.188 1.443 0.486 0.518 0.800 0.600 O 1.073 Z: 6 3.216 1.841 -0.010 0.459 0.600 0.600 CB 1.371 6 residues pruned to eliminate duplicates Z: 11 3.138 1.697 0.301 0.389 0.500 0.400 CB 1.012 Z: 6 4.028 1.477 0.788 0.482 0.800 0.800 CB 0.869 Z: 15 11.120 1.593 0.511 0.894 0.929 0.714 CB 0.954 8 residues pruned to eliminate duplicates Z: 8 5.115 1.366 0.493 0.373 1.000 0.286 CB 1.085 6 residues pruned to eliminate duplicates Z: 8 4.967 1.887 0.004 0.533 0.857 0.571 N 1.119 Z: 9 3.490 1.585 0.233 0.189 0.750 0.750 CB 1.222 Z: 12 9.223 1.591 0.306 0.689 0.909 0.818 N 1.239 Z: 6 4.223 1.615 0.492 0.403 0.800 0.600 CB 1.085 Z: 10 7.340 2.147 0.488 0.710 0.778 0.556 CB 0.814 8 residues pruned to eliminate duplicates Z: 10 6.945 1.672 0.594 0.710 0.556 0.333 N 1.292 10 residues pruned to eliminate duplicates Z: 11 3.408 1.688 0.578 0.291 0.500 0.300 N 1.023 Z: 7 5.130 2.076 -0.018 0.418 1.000 0.500 CB 1.120 7 residues pruned to eliminate duplicates Z: 8 6.968 1.407 0.615 0.718 1.000 0.714 CB 0.951 Z: 10 12.732 1.912 0.325 0.782 0.889 0.889 CB 1.471 10 residues pruned to eliminate duplicates Z: 10 10.492 1.700 0.410 0.862 1.000 0.889 O 1.072 10 residues pruned to eliminate duplicates Z: 10 4.028 1.460 0.097 0.434 0.889 0.778 O 1.009 Z: 6 3.864 1.629 0.623 0.298 0.600 0.600 CB 1.364 Z: 7 10.455 1.827 0.367 0.786 1.000 0.333 CB 1.329 7 residues pruned to eliminate duplicates Z: 6 2.861 1.555 0.308 0.219 0.800 0.400 CB 1.093 Z: 7 5.864 1.607 0.229 0.578 0.833 0.833 CB 1.350 Z: 9 7.542 2.010 0.337 0.225 0.875 0.500 O 1.564 16 residues pruned to eliminate duplicates Z: 8 2.032 1.646 0.169 0.164 0.571 0.429 CB 1.052 Z: 10 7.227 1.880 1.093 0.452 0.778 0.444 CB 0.827 9 residues pruned to eliminate duplicates Z: 7 2.393 1.575 0.196 0.134 0.667 0.333 O 1.227 Z: 16 6.074 1.653 0.489 0.299 0.667 0.467 CB 1.196 9 residues pruned to eliminate duplicates Z: 21 6.219 1.542 0.296 0.330 0.750 0.400 CB 1.117 13 residues pruned to eliminate duplicates Z: 7 4.495 1.523 0.497 0.482 0.833 0.667 O 0.984 7 residues pruned to eliminate duplicates 8 1.983 1.252 0.072 0.282 0.714 0.286 CB 1.000 ? Z: 9 2.901 1.463 0.279 0.256 0.750 0.375 CB 0.967 Z: 8 3.195 1.492 0.376 0.276 0.714 0.286 N 1.061 8 residues pruned to eliminate duplicates Z: 8 5.903 1.456 0.262 0.586 1.000 0.429 CB 1.118 Z: 21 8.408 1.701 0.343 0.470 0.750 0.500 CB 1.132 21 residues pruned to eliminate duplicates Z: 8 2.743 1.197 0.125 0.386 0.857 0.571 O 1.013 Z: 7 3.303 1.666 0.140 0.250 0.833 0.500 CB 1.137 Using tripeptides from previous cycle as seeds Z: 16 12.331 1.869 0.690 0.562 0.800 0.533 CB 1.187 22 residues pruned to eliminate duplicates Z: 12 13.690 1.764 0.391 0.825 0.909 0.636 CB 1.396 10 residues pruned to eliminate duplicates Z: 10 10.514 1.585 0.460 0.772 1.000 0.667 O 1.191 10 residues pruned to eliminate duplicates Z: 7 11.039 1.873 0.526 0.707 1.000 0.833 O 1.306 7 residues pruned to eliminate duplicates Z: 10 7.504 1.751 0.572 0.554 0.889 0.444 CB 0.971 10 residues pruned to eliminate duplicates Z: 11 12.271 1.793 0.571 0.578 0.900 0.400 O 1.420 11 residues pruned to eliminate duplicates Z: 10 7.816 1.687 0.773 0.439 0.778 0.111 CB 1.193 10 residues pruned to eliminate duplicates Z: 18 9.525 1.731 0.464 0.624 0.765 0.529 CB 1.060 15 residues pruned to eliminate duplicates Z: 13 14.705 1.755 0.624 0.797 0.917 0.583 CB 1.253 13 residues pruned to eliminate duplicates Z: 15 12.854 1.677 0.366 0.819 0.929 0.643 CB 1.225 15 residues pruned to eliminate duplicates Z: 15 7.179 1.781 0.438 0.429 0.714 0.500 CB 1.129 15 residues pruned to eliminate duplicates Z: 9 7.136 1.859 0.401 0.608 0.750 0.750 N 1.165 9 residues pruned to eliminate duplicates Z: 12 10.962 1.779 0.490 0.625 0.909 0.636 CB 1.219 12 residues pruned to eliminate duplicates Z: 13 8.513 1.810 0.425 0.485 0.917 0.583 N 1.056 13 residues pruned to eliminate duplicates Z: 10 7.935 1.993 0.433 0.563 0.889 0.444 CB 0.980 10 residues pruned to eliminate duplicates Z: 11 6.654 1.930 0.285 0.504 0.800 0.700 CB 1.057 11 residues pruned to eliminate duplicates Z: 9 4.720 1.786 0.058 0.232 0.875 0.500 N 1.381 14 residues pruned to eliminate duplicates Z: 6 4.417 1.717 0.686 0.431 0.600 0.400 CB 1.222 6 residues pruned to eliminate duplicates Z: 9 4.595 1.702 0.184 0.201 0.875 0.375 O 1.315 9 residues pruned to eliminate duplicates Z: 22 9.286 1.732 0.324 0.367 0.810 0.476 CB 1.259 22 residues pruned to eliminate duplicates Z: 8 6.058 1.773 0.352 0.399 0.857 0.429 N 1.240 8 residues pruned to eliminate duplicates Z: 7 4.054 1.484 0.502 0.475 0.667 0.667 N 1.142 7 residues pruned to eliminate duplicates Z: 10 8.949 1.958 0.356 0.534 0.889 0.444 CB 1.221 19 residues pruned to eliminate duplicates Z: 6 6.564 1.771 0.717 0.422 0.800 0.600 N 1.310 6 residues pruned to eliminate duplicates Z: 13 20.828 2.041 0.516 0.673 1.000 0.750 CB 1.656 13 residues pruned to eliminate duplicates Z: 16 17.770 1.919 0.644 0.634 0.867 0.667 CB 1.480 15 residues pruned to eliminate duplicates Z: 6 3.018 1.401 0.425 0.270 0.800 0.600 O 1.098 6 residues pruned to eliminate duplicates Z: 21 14.523 1.855 0.547 0.397 0.850 0.400 CB 1.484 21 residues pruned to eliminate duplicates Z: 16 19.646 1.984 0.622 0.556 1.000 0.600 CB 1.493 16 residues pruned to eliminate duplicates Z: 23 12.435 1.856 0.327 0.460 0.773 0.364 N 1.451 23 residues pruned to eliminate duplicates Z: 15 13.782 1.900 0.476 0.574 0.857 0.500 N 1.427 15 residues pruned to eliminate duplicates Z: 17 12.362 1.938 0.322 0.524 0.938 0.562 CB 1.257 16 residues pruned to eliminate duplicates Z: 6 5.695 1.404 0.781 0.596 1.000 0.400 N 0.929 Z: 6 3.093 1.191 0.600 0.365 1.000 0.600 O 0.838 Z: 6 4.139 1.513 0.421 0.418 0.800 0.800 N 1.173 Z: 6 6.322 1.811 0.527 0.371 0.800 0.400 N 1.468 Z: 14 6.747 1.853 0.379 0.296 0.615 0.308 CB 1.495 20 residues pruned to eliminate duplicates Z: 20 6.597 1.874 0.313 0.308 0.579 0.316 CB 1.315 36 residues pruned to eliminate duplicates Z: 7 2.334 1.344 0.121 0.355 1.000 0.333 O 0.739 7 residues pruned to eliminate duplicates Z: 6 3.743 2.017 0.074 0.297 0.600 0.200 N 1.617 6 residues pruned to eliminate duplicates Z: 10 4.939 1.670 0.179 0.324 0.778 0.111 N 1.305 10 residues pruned to eliminate duplicates 6 1.438 1.430 0.424 0.588 0.400 0.400 CB 0.726 ? Z: 8 3.034 1.782 0.130 0.349 0.571 0.000 CB 1.173 Z: 6 2.268 1.485 0.454 0.575 1.000 0.600 CB 0.437 6 residues pruned to eliminate duplicates Z: 7 2.685 1.503 0.403 0.264 0.667 0.000 O 1.020 Z: 7 5.843 1.615 0.373 0.557 0.833 0.500 CB 1.222 6 1.898 1.394 0.620 0.343 0.400 0.400 O 1.114 ? Z: 6 3.201 1.293 1.222 0.621 1.000 0.600 CB 0.445 Z: 6 3.257 1.265 0.248 0.474 1.000 0.800 CB 0.947 Z: 6 3.596 1.287 0.898 0.382 0.800 0.600 N 0.933 6 residues pruned to eliminate duplicates Z: 6 4.722 1.389 0.713 0.633 0.800 0.400 O 0.980 Z: 15 13.030 1.984 0.494 0.729 0.786 0.786 O 1.217 15 residues pruned to eliminate duplicates Z: 17 17.238 2.013 0.801 0.425 0.875 0.562 CB 1.469 19 residues pruned to eliminate duplicates Z: 14 25.479 2.165 0.734 0.860 0.923 0.846 CB 1.499 14 residues pruned to eliminate duplicates Z: 14 24.665 2.145 0.678 0.838 1.000 0.615 CB 1.420 13 residues pruned to eliminate duplicates Z: 13 19.809 2.204 0.551 0.836 0.833 0.500 CB 1.503 13 residues pruned to eliminate duplicates Z: 14 16.585 2.124 0.413 0.794 0.846 0.385 CB 1.400 14 residues pruned to eliminate duplicates Z: 14 12.021 2.099 0.283 0.805 0.692 0.462 CB 1.370 14 residues pruned to eliminate duplicates Z: 24 21.789 2.120 0.561 0.614 0.826 0.522 CB 1.493 41 residues pruned to eliminate duplicates Z: 13 23.658 2.054 0.657 0.859 0.917 0.750 CB 1.611 14 residues pruned to eliminate duplicates Z: 14 19.171 2.181 0.548 0.871 0.846 0.615 CB 1.357 14 residues pruned to eliminate duplicates Z: 15 22.923 2.121 0.791 0.825 0.786 0.643 CB 1.549 15 residues pruned to eliminate duplicates Z: 22 14.275 2.076 0.389 0.565 0.714 0.333 CB 1.420 22 residues pruned to eliminate duplicates Z: 28 17.091 2.021 0.331 0.492 0.852 0.593 CB 1.448 28 residues pruned to eliminate duplicates Z: 26 16.740 2.095 0.467 0.520 0.800 0.560 CB 1.336 26 residues pruned to eliminate duplicates Z: 25 18.688 2.128 0.462 0.533 0.875 0.500 CB 1.356 25 residues pruned to eliminate duplicates Z: 8 6.096 1.887 0.354 0.215 0.857 0.429 N 1.471 8 residues pruned to eliminate duplicates Z: 13 5.022 1.871 0.422 0.254 0.500 0.250 CB 1.444 13 residues pruned to eliminate duplicates Z: 9 5.007 1.975 0.371 0.271 0.625 0.375 N 1.356 9 residues pruned to eliminate duplicates Z: 11 4.685 2.022 -0.084 0.332 0.700 0.300 CB 1.373 11 residues pruned to eliminate duplicates Z: 11 5.804 2.074 0.274 0.319 0.600 0.200 CB 1.414 11 residues pruned to eliminate duplicates Z: 12 6.986 1.792 0.518 0.314 0.727 0.091 N 1.308 9 residues pruned to eliminate duplicates Z: 12 9.435 1.607 0.705 0.673 0.818 0.364 O 1.081 27 residues pruned to eliminate duplicates Z: 11 15.640 1.836 0.912 0.867 0.800 0.700 CB 1.288 Z: 11 8.984 1.756 0.512 0.432 0.800 0.500 CB 1.435 11 residues pruned to eliminate duplicates Z: 14 12.793 1.721 0.864 0.649 0.846 0.615 CB 1.138 25 residues pruned to eliminate duplicates Z: 10 9.506 1.747 0.429 0.517 0.889 0.444 CB 1.404 Z: 16 19.582 1.725 0.732 0.890 0.933 0.800 CB 1.304 33 residues pruned to eliminate duplicates Z: 8 18.144 1.789 1.172 0.900 1.000 1.000 N 1.260 11 residues pruned to eliminate duplicates Z: 7 2.256 1.146 0.263 0.286 1.000 0.333 CB 0.810 Z: 6 3.913 1.196 0.711 0.457 1.000 0.800 O 0.893 7 residues pruned to eliminate duplicates Z: 8 10.471 1.985 0.316 0.720 0.857 0.714 O 1.449 8 residues pruned to eliminate duplicates Z: 10 11.381 1.883 0.317 0.690 0.889 0.556 N 1.447 10 residues pruned to eliminate duplicates Z: 9 8.028 1.825 0.515 0.749 0.750 0.625 CB 1.096 15 residues pruned to eliminate duplicates Z: 13 5.707 1.627 0.047 0.489 0.750 0.417 N 1.305 13 residues pruned to eliminate duplicates Z: 11 7.832 1.755 0.273 0.530 0.800 0.700 CB 1.345 11 residues pruned to eliminate duplicates Z: 10 10.828 1.868 0.389 0.830 0.778 0.556 CB 1.345 10 residues pruned to eliminate duplicates Z: 9 4.873 1.727 -0.024 0.744 0.625 0.375 N 1.315 9 residues pruned to eliminate duplicates Z: 13 8.256 1.635 0.762 0.544 0.750 0.583 N 1.055 13 residues pruned to eliminate duplicates Z: 6 4.236 1.254 0.824 0.507 1.000 0.200 O 0.823 6 residues pruned to eliminate duplicates 6 1.652 1.428 0.404 0.264 0.600 0.200 N 0.805 ? 6 1.300 1.131 0.281 0.281 0.800 0.600 CB 0.642 ? 6 1.394 1.116 0.397 0.100 1.000 0.400 CB 0.666 ? 8 1.968 1.229 0.316 0.122 0.857 0.286 O 0.863 ? Z: 8 6.811 1.829 0.238 0.405 0.857 0.571 O 1.466 Z: 6 3.618 1.478 0.862 0.245 0.800 0.400 N 0.986 6 residues pruned to eliminate duplicates Z: 12 6.639 1.742 0.462 0.454 0.818 0.455 CB 1.007 20 residues pruned to eliminate duplicates Z: 10 7.857 1.759 0.588 0.368 0.778 0.556 CB 1.389 Z: 10 13.910 1.725 0.467 0.852 1.000 0.667 CB 1.355 10 residues pruned to eliminate duplicates Z: 9 5.347 1.724 0.316 0.469 0.625 0.500 CB 1.376 9 residues pruned to eliminate duplicates Z: 9 6.589 1.735 0.116 0.643 0.875 0.625 CB 1.202 8 residues pruned to eliminate duplicates Z: 8 8.330 1.780 0.456 0.712 0.857 0.429 CB 1.169 8 residues pruned to eliminate duplicates Z: 8 11.007 1.884 0.442 0.655 0.857 0.571 CB 1.547 10 residues pruned to eliminate duplicates Z: 9 6.157 1.707 0.159 0.783 0.750 0.500 CB 1.143 9 residues pruned to eliminate duplicates Z: 12 6.056 1.835 0.189 0.254 0.818 0.273 O 1.356 11 residues pruned to eliminate duplicates Z: 6 3.023 1.307 0.546 0.180 1.000 0.400 CA 0.983 6 residues pruned to eliminate duplicates Z: 12 5.800 1.942 0.146 0.198 0.909 0.273 CB 1.239 12 residues pruned to eliminate duplicates Z: 9 5.381 1.954 0.346 0.111 0.875 0.250 CB 1.353 9 residues pruned to eliminate duplicates Z: 11 6.478 1.863 0.380 0.192 0.900 0.400 CB 1.279 11 residues pruned to eliminate duplicates Z: 19 12.361 1.895 0.547 0.253 0.944 0.444 N 1.396 32 residues pruned to eliminate duplicates Z: 15 10.901 2.037 0.366 0.325 0.786 0.500 N 1.615 Z: 6 8.985 2.004 0.287 0.488 1.000 0.800 N 1.577 6 residues pruned to eliminate duplicates Z: 15 9.542 1.946 0.349 0.266 0.857 0.500 CB 1.479 13 residues pruned to eliminate duplicates 7 1.431 1.554 0.832 0.250 0.500 0.500 O 0.547 ? Z: 6 4.016 1.692 0.597 0.398 0.800 0.400 O 0.925 6 residues pruned to eliminate duplicates Z: 9 5.500 1.949 0.311 0.286 0.625 0.375 CB 1.550 8 residues pruned to eliminate duplicates Z: 6 6.788 1.653 0.350 0.481 1.000 0.600 O 1.387 6 residues pruned to eliminate duplicates Z: 8 5.309 1.921 0.048 0.313 0.857 0.286 O 1.431 8 residues pruned to eliminate duplicates Z: 6 2.649 1.808 -0.035 0.299 0.600 0.200 N 1.417 253 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 11 D: 8 E: 10 F: 15 G: 40 H: 6 I: 35 J: 8 K: 6 L: 31 M: 10 N: 13 O: 10 P: 34 CC for partial structure against native data = 23.20 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.605, Connect. = 0.613 for dens.mod. cycle 1 = 0.300, Contrast = 0.716, Connect. = 0.655 for dens.mod. cycle 2 = 0.300, Contrast = 0.817, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.832, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.842, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.845, Connect. = 0.710 for dens.mod. cycle 6 = 0.300, Contrast = 0.845, Connect. = 0.712 for dens.mod. cycle 7 = 0.300, Contrast = 0.844, Connect. = 0.714 for dens.mod. cycle 8 = 0.300, Contrast = 0.841, Connect. = 0.715 for dens.mod. cycle 9 = 0.300, Contrast = 0.838, Connect. = 0.716 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1535 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 342 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 14.207 1.933 0.148 0.520 0.852 0.556 O 1.418 B: 7 3.118 1.777 -0.100 0.451 0.667 0.500 CB 1.255 C: 13 24.410 2.182 0.613 0.912 1.000 0.917 CB 1.418 28 residues pruned to eliminate duplicates D: 14 15.723 1.943 0.305 0.691 1.000 0.769 CB 1.444 E: 14 17.121 2.097 0.416 0.544 0.923 0.769 CB 1.659 12 residues pruned to eliminate duplicates F: 6 5.997 1.977 0.312 0.716 0.600 0.400 CB 1.418 G: 13 17.798 1.836 0.499 0.896 1.000 0.917 CB 1.337 H: 7 2.247 1.667 0.190 0.310 0.500 0.333 N 1.141 I: 14 22.851 2.106 0.458 0.869 1.000 0.846 CB 1.507 13 residues pruned to eliminate duplicates J: 17 16.744 1.973 0.385 0.577 0.938 0.625 CB 1.516 17 residues pruned to eliminate duplicates K: 14 22.185 2.165 0.376 0.879 0.923 0.769 CB 1.624 15 residues pruned to eliminate duplicates L: 11 15.466 1.774 1.092 0.853 0.800 0.700 CB 1.217 M: 16 12.059 1.920 0.299 0.439 0.867 0.467 CB 1.533 16 residues pruned to eliminate duplicates N: 11 14.256 2.061 0.245 0.777 1.000 0.800 CB 1.376 11 residues pruned to eliminate duplicates O: 15 20.480 2.064 0.478 0.841 0.857 0.857 CB 1.561 14 residues pruned to eliminate duplicates P: 13 21.209 2.185 0.345 0.855 0.917 0.917 CB 1.677 15 residues pruned to eliminate duplicates Q: 13 9.096 1.876 0.222 0.354 0.917 0.417 CB 1.462 R: 16 5.949 1.692 0.504 0.345 0.600 0.333 CB 1.191 S: 6 5.518 2.029 0.444 0.379 0.600 0.600 O 1.596 T: 13 9.637 1.807 0.354 0.526 0.750 0.500 CB 1.478 6 1.408 1.447 0.323 0.424 0.800 0.600 CB 0.445 ? U: 7 6.461 1.791 0.627 0.685 0.667 0.667 CB 1.145 6 residues pruned to eliminate duplicates V: 12 5.358 1.974 0.186 0.434 0.545 0.364 CB 1.354 W: 13 3.416 1.569 0.289 0.275 0.667 0.500 N 0.944 X: 12 16.980 1.938 0.416 0.904 1.000 0.818 CB 1.328 12 residues pruned to eliminate duplicates Y: 7 4.515 1.811 -0.017 0.581 0.833 0.500 CB 1.150 Z: 6 2.893 1.790 -0.147 0.373 0.800 0.600 CB 1.214 6 residues pruned to eliminate duplicates Z: 9 12.633 1.738 0.796 0.698 0.875 0.500 CB 1.365 9 residues pruned to eliminate duplicates Z: 20 10.945 1.808 0.503 0.375 0.789 0.474 N 1.338 12 residues pruned to eliminate duplicates Z: 14 10.335 1.900 0.373 0.327 1.000 0.462 CB 1.330 Z: 8 9.360 1.825 0.506 0.869 0.857 0.429 CB 1.097 Z: 6 5.721 1.765 0.131 0.582 1.000 0.600 CB 1.185 7 residues pruned to eliminate duplicates Z: 7 4.733 1.850 0.419 0.293 0.667 0.500 O 1.392 5 residues pruned to eliminate duplicates Z: 9 4.600 1.641 0.488 0.429 0.750 0.375 CB 0.956 Z: 7 2.656 1.761 0.271 0.291 0.500 0.167 CB 1.224 Z: 7 7.973 1.818 0.554 0.710 1.000 1.000 CB 0.953 Z: 14 12.218 1.848 0.231 0.864 0.923 0.615 CB 1.184 7 residues pruned to eliminate duplicates Z: 7 2.739 1.480 0.740 0.240 0.667 0.667 CB 0.880 Z: 9 11.457 2.014 0.503 0.527 0.875 0.375 CB 1.489 Z: 14 8.010 1.847 0.326 0.439 0.692 0.462 CB 1.396 14 residues pruned to eliminate duplicates Z: 7 2.528 1.784 -0.191 0.321 0.667 0.333 CB 1.307 7 residues pruned to eliminate duplicates Z: 21 8.187 1.658 0.319 0.253 0.850 0.450 N 1.308 Z: 6 6.679 1.686 0.325 0.718 0.800 0.600 CB 1.372 Z: 8 2.119 1.366 0.228 0.386 0.857 0.429 O 0.629 Z: 12 6.870 1.956 0.390 0.333 0.727 0.455 N 1.258 Z: 7 6.319 1.931 0.542 0.458 0.667 0.333 N 1.357 Z: 19 11.203 1.936 0.146 0.513 0.833 0.444 CB 1.410 8 residues pruned to eliminate duplicates Z: 12 16.560 2.096 0.358 0.691 1.000 0.545 CB 1.473 12 residues pruned to eliminate duplicates Z: 6 5.843 1.759 0.536 0.678 0.800 0.800 CB 1.027 Z: 7 5.948 2.065 0.528 0.854 1.000 0.833 CB 0.568 Z: 9 6.857 1.681 0.619 0.804 1.000 0.750 CB 0.683 Z: 6 2.466 2.053 0.384 0.755 1.000 0.600 CB 0.310 6 residues pruned to eliminate duplicates 6 1.406 1.544 0.161 0.312 0.600 0.400 CB 0.721 ? Z: 12 5.273 1.726 0.256 0.248 0.818 0.364 N 1.199 8 residues pruned to eliminate duplicates Z: 6 3.097 1.815 0.121 0.587 0.800 0.600 CB 0.783 Z: 7 2.546 1.562 0.420 0.185 0.667 0.167 CB 1.025 Z: 11 6.424 1.631 0.624 0.727 0.700 0.400 CB 0.893 20 residues pruned to eliminate duplicates Z: 13 4.790 1.485 0.078 0.361 0.833 0.333 O 1.204 13 residues pruned to eliminate duplicates Z: 6 4.132 1.655 0.541 0.374 1.000 0.400 O 0.829 Z: 7 4.864 1.796 0.268 0.290 0.833 0.333 CB 1.325 Z: 6 2.566 1.606 0.251 0.299 0.600 0.400 CB 1.191 Z: 6 4.858 1.870 0.016 0.545 0.800 0.400 CB 1.368 Z: 9 7.704 1.903 0.123 0.849 0.750 0.750 CB 1.260 9 residues pruned to eliminate duplicates Z: 12 6.201 1.789 0.527 0.365 0.636 0.455 N 1.243 19 residues pruned to eliminate duplicates Z: 17 4.370 1.487 0.124 0.333 0.812 0.438 CB 0.966 Z: 12 5.075 1.693 0.172 0.573 0.727 0.545 CB 0.988 Z: 6 2.260 1.611 -0.071 0.448 0.600 0.400 CB 1.187 Z: 16 8.621 1.859 0.489 0.258 0.800 0.467 N 1.326 25 residues pruned to eliminate duplicates Z: 6 2.454 1.758 0.123 0.269 0.600 0.400 CB 1.205 Z: 15 8.186 1.741 0.266 0.528 0.857 0.429 CB 1.126 15 residues pruned to eliminate duplicates 6 1.751 1.490 0.070 0.428 0.600 0.600 CB 0.882 ? Z: 10 3.522 1.825 0.179 0.222 0.667 0.333 CB 1.133 Z: 8 3.632 1.696 0.064 0.323 0.714 0.571 O 1.295 Z: 6 5.263 1.535 0.591 0.618 1.000 0.600 N 0.862 6 residues pruned to eliminate duplicates Z: 6 3.152 1.679 0.525 0.410 0.600 0.600 CB 1.009 6 residues pruned to eliminate duplicates Z: 7 4.778 1.378 0.659 0.656 0.833 0.500 O 0.886 Z: 23 13.342 1.827 0.426 0.416 0.909 0.500 O 1.310 18 residues pruned to eliminate duplicates Z: 15 7.877 1.679 0.447 0.302 0.857 0.429 CB 1.262 Z: 10 3.687 1.557 0.288 0.163 0.778 0.556 N 1.188 9 residues pruned to eliminate duplicates Z: 10 9.739 1.708 0.430 0.645 0.889 0.667 CB 1.306 11 residues pruned to eliminate duplicates Z: 6 4.446 1.727 0.221 0.748 1.000 0.800 CB 0.755 Z: 24 13.444 1.811 0.537 0.575 0.870 0.696 CB 1.078 36 residues pruned to eliminate duplicates Z: 7 8.041 1.553 0.575 0.886 1.000 1.000 CB 0.968 Z: 17 13.529 1.901 0.170 0.613 0.938 0.438 CB 1.457 17 residues pruned to eliminate duplicates Z: 10 4.915 1.620 0.581 0.181 0.667 0.444 N 1.410 10 residues pruned to eliminate duplicates Z: 8 3.456 1.775 0.593 0.334 0.571 0.571 CB 0.970 Z: 9 7.068 1.633 0.595 0.585 0.750 0.625 N 1.179 9 residues pruned to eliminate duplicates Z: 11 3.111 1.632 0.492 0.269 0.600 0.400 N 0.876 Z: 9 5.922 1.778 0.011 0.482 0.875 0.625 N 1.355 9 residues pruned to eliminate duplicates Z: 11 4.535 1.706 0.435 0.380 0.700 0.600 CB 0.951 Z: 9 2.620 1.420 0.464 0.246 0.625 0.375 CB 0.956 Z: 21 12.379 1.847 0.235 0.501 0.850 0.500 CB 1.425 17 residues pruned to eliminate duplicates Z: 8 5.603 1.501 0.270 0.541 1.000 0.714 CB 1.068 Z: 7 5.005 1.981 0.100 0.560 0.667 0.500 CB 1.327 7 residues pruned to eliminate duplicates Z: 8 8.957 1.711 0.428 0.734 1.000 0.714 O 1.123 Z: 7 5.309 1.505 0.616 0.418 0.833 0.500 O 1.165 15 residues pruned to eliminate duplicates Z: 6 6.982 1.475 0.526 0.671 1.000 0.800 O 1.185 Z: 7 5.571 1.566 0.636 0.255 0.833 0.500 O 1.410 Z: 6 2.853 1.563 0.272 0.471 1.000 0.800 CB 0.661 Z: 13 10.171 1.968 0.219 0.629 0.833 0.583 CB 1.301 13 residues pruned to eliminate duplicates 6 0.750 1.380 0.568 0.624 0.600 0.600 CB 0.230 ? Z: 14 8.078 1.788 0.344 0.429 0.769 0.538 CB 1.304 8 residues pruned to eliminate duplicates Z: 10 3.367 1.346 0.195 0.312 0.778 0.222 CB 1.105 Z: 8 2.743 1.462 0.200 0.253 0.857 0.429 CB 0.916 Z: 13 5.404 1.609 0.169 0.339 0.833 0.500 CB 1.186 13 residues pruned to eliminate duplicates 6 1.373 1.648 0.034 0.246 0.400 0.400 O 1.208 ? Z: 18 10.851 1.748 0.700 0.478 0.882 0.529 CB 1.027 18 residues pruned to eliminate duplicates Z: 9 4.244 1.594 0.746 0.463 0.750 0.375 CB 0.746 Z: 6 2.170 1.436 0.967 0.433 0.600 0.200 CB 0.614 Z: 6 3.411 1.242 0.222 0.598 1.000 0.800 CB 0.916 Z: 8 2.229 1.334 0.465 0.322 0.571 0.286 CB 0.918 6 residues pruned to eliminate duplicates Z: 9 5.546 1.826 0.163 0.533 0.875 0.500 CB 1.022 Z: 7 5.480 1.564 0.660 0.358 0.833 0.333 N 1.205 Z: 11 11.142 1.891 0.611 0.680 0.700 0.700 CB 1.399 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 3.893 1.469 0.092 0.481 0.857 0.571 CB 1.090 Z: 6 3.164 1.571 0.636 0.285 0.800 0.600 O 0.877 6 residues pruned to eliminate duplicates Z: 8 7.313 1.929 0.943 0.415 0.714 0.571 CB 1.128 9 residues pruned to eliminate duplicates Z: 8 9.165 1.524 0.462 0.835 1.000 1.000 CB 1.165 Z: 10 9.987 1.431 0.486 0.783 1.000 0.556 O 1.220 8 residues pruned to eliminate duplicates Z: 10 7.970 1.532 0.420 0.760 0.889 0.778 CB 1.091 10 residues pruned to eliminate duplicates Z: 7 9.821 1.775 0.150 0.847 1.000 0.833 CB 1.458 7 residues pruned to eliminate duplicates Z: 10 8.108 1.648 0.344 0.637 0.889 0.778 CB 1.207 10 residues pruned to eliminate duplicates Z: 10 6.786 1.441 0.376 0.637 1.000 0.667 CB 1.004 8 residues pruned to eliminate duplicates Z: 6 2.126 1.630 0.064 0.263 0.600 0.400 CB 1.198 6 residues pruned to eliminate duplicates Z: 13 6.963 1.932 0.291 0.272 0.750 0.167 CB 1.393 13 residues pruned to eliminate duplicates Z: 6 6.010 1.924 0.766 0.367 0.800 0.200 N 1.140 6 residues pruned to eliminate duplicates Z: 11 7.934 1.946 0.294 0.330 0.900 0.300 CB 1.334 11 residues pruned to eliminate duplicates Z: 10 5.440 1.778 0.248 0.408 0.667 0.333 O 1.350 10 residues pruned to eliminate duplicates Z: 21 11.127 1.930 0.269 0.445 0.800 0.500 CB 1.344 21 residues pruned to eliminate duplicates Z: 25 8.931 1.881 0.215 0.271 0.750 0.458 CB 1.380 25 residues pruned to eliminate duplicates Z: 17 14.113 1.968 0.350 0.551 0.875 0.688 CB 1.444 17 residues pruned to eliminate duplicates Z: 21 12.402 1.934 0.268 0.445 0.800 0.600 CB 1.497 36 residues pruned to eliminate duplicates Z: 6 4.430 1.946 0.014 0.531 0.800 0.200 O 1.217 Z: 6 3.589 1.668 0.200 0.236 0.800 0.200 N 1.363 Z: 15 7.125 1.831 0.153 0.385 0.714 0.429 N 1.427 27 residues pruned to eliminate duplicates Z: 28 9.774 1.906 0.097 0.350 0.778 0.444 CB 1.360 44 residues pruned to eliminate duplicates Z: 10 2.330 1.363 0.430 0.392 0.444 0.111 N 1.006 Z: 6 5.189 1.804 0.217 0.577 1.000 1.000 CB 0.982 6 residues pruned to eliminate duplicates Z: 19 14.175 1.989 0.261 0.409 0.889 0.500 N 1.649 25 residues pruned to eliminate duplicates Z: 7 8.164 1.948 0.900 0.358 0.833 0.500 CB 1.260 7 residues pruned to eliminate duplicates Z: 19 13.685 1.929 0.388 0.549 0.833 0.556 CB 1.379 19 residues pruned to eliminate duplicates Z: 16 13.151 2.002 0.314 0.622 0.800 0.600 CB 1.438 16 residues pruned to eliminate duplicates Z: 18 15.374 1.937 0.352 0.553 0.882 0.529 CB 1.533 18 residues pruned to eliminate duplicates Z: 19 15.465 1.925 0.476 0.532 0.833 0.333 CB 1.491 15 residues pruned to eliminate duplicates Z: 6 5.707 1.789 0.167 0.339 1.000 0.600 CB 1.456 6 residues pruned to eliminate duplicates Z: 6 2.962 1.306 0.305 0.424 1.000 0.600 N 0.841 6 residues pruned to eliminate duplicates Z: 7 4.489 1.579 0.019 0.471 1.000 0.167 N 1.173 Z: 10 6.274 1.990 0.125 0.357 0.778 0.556 CB 1.402 17 residues pruned to eliminate duplicates Z: 7 6.065 1.898 -0.194 0.863 1.000 1.000 CB 1.187 7 residues pruned to eliminate duplicates Z: 11 6.354 1.872 0.370 0.311 0.800 0.200 CB 1.207 5 residues pruned to eliminate duplicates Z: 8 8.540 1.861 0.628 0.843 1.000 0.857 CB 0.794 8 residues pruned to eliminate duplicates Z: 11 4.819 1.982 0.208 0.332 0.700 0.500 CB 1.093 11 residues pruned to eliminate duplicates Z: 10 7.704 1.821 0.414 0.589 0.778 0.556 N 1.178 10 residues pruned to eliminate duplicates Z: 12 7.212 1.965 0.331 0.411 0.818 0.364 CB 1.116 12 residues pruned to eliminate duplicates Z: 9 3.791 1.391 0.671 0.634 0.875 0.625 CB 0.581 Z: 7 5.505 1.413 0.555 0.825 0.833 0.500 O 0.926 3 residues pruned to eliminate duplicates Z: 7 4.806 1.451 0.482 0.872 0.833 0.667 O 0.798 7 residues pruned to eliminate duplicates Z: 6 4.462 1.622 0.590 0.738 0.600 0.400 O 1.042 6 residues pruned to eliminate duplicates Z: 7 7.084 1.494 0.609 0.583 1.000 0.500 CB 1.110 Z: 9 2.190 1.064 0.968 0.302 0.625 0.375 O 0.737 9 residues pruned to eliminate duplicates Z: 7 3.123 1.538 0.437 0.502 0.667 0.333 CB 0.864 7 residues pruned to eliminate duplicates Z: 9 3.948 1.545 0.420 0.240 0.875 0.500 CB 0.983 9 residues pruned to eliminate duplicates Z: 6 4.378 1.564 0.570 0.382 0.800 0.800 N 1.130 Z: 6 4.067 1.183 0.935 0.650 1.000 0.200 N 0.691 5 residues pruned to eliminate duplicates Z: 13 27.072 2.261 0.470 0.894 1.000 0.833 CB 1.687 12 residues pruned to eliminate duplicates Z: 14 19.568 2.137 0.541 0.748 0.846 0.692 CB 1.561 14 residues pruned to eliminate duplicates Z: 13 27.603 2.231 0.590 0.878 1.000 0.917 CB 1.631 13 residues pruned to eliminate duplicates Z: 15 25.057 2.133 0.689 0.808 0.857 0.714 CB 1.657 14 residues pruned to eliminate duplicates Z: 15 21.081 2.084 0.580 0.835 0.857 0.857 CB 1.495 15 residues pruned to eliminate duplicates Z: 16 16.155 2.101 0.341 0.725 0.800 0.667 CB 1.511 16 residues pruned to eliminate duplicates Z: 13 18.026 2.189 0.444 0.804 0.833 0.667 CB 1.515 13 residues pruned to eliminate duplicates Z: 15 23.409 2.089 0.607 0.816 0.857 0.643 CB 1.651 15 residues pruned to eliminate duplicates Z: 26 22.409 2.119 0.525 0.589 0.840 0.600 CB 1.516 31 residues pruned to eliminate duplicates Z: 15 16.028 2.042 0.485 0.806 0.786 0.500 CB 1.377 15 residues pruned to eliminate duplicates Z: 25 16.475 2.116 0.399 0.580 0.792 0.583 CB 1.329 25 residues pruned to eliminate duplicates Z: 26 18.892 2.111 0.386 0.528 0.840 0.440 CB 1.497 26 residues pruned to eliminate duplicates Z: 15 15.167 2.089 0.420 0.779 0.714 0.571 CB 1.496 15 residues pruned to eliminate duplicates Z: 27 20.782 2.007 0.489 0.568 0.885 0.538 CB 1.444 26 residues pruned to eliminate duplicates Z: 7 5.651 1.627 0.580 0.473 0.833 0.333 N 1.107 7 residues pruned to eliminate duplicates Z: 9 4.871 1.979 0.475 0.162 0.625 0.250 CB 1.427 9 residues pruned to eliminate duplicates Z: 17 7.239 2.005 0.215 0.340 0.750 0.250 CB 1.178 17 residues pruned to eliminate duplicates Z: 9 7.701 2.064 0.465 0.380 0.750 0.125 N 1.365 11 residues pruned to eliminate duplicates Z: 6 10.012 1.927 0.474 0.666 1.000 0.200 CB 1.352 4 residues pruned to eliminate duplicates Z: 9 6.121 1.852 0.239 0.716 0.625 0.500 O 1.241 9 residues pruned to eliminate duplicates Z: 16 7.704 1.906 0.327 0.341 0.667 0.267 N 1.402 16 residues pruned to eliminate duplicates Z: 10 5.015 1.659 0.599 0.402 0.667 0.222 N 1.048 Z: 9 15.455 1.940 0.657 0.893 0.875 0.625 O 1.394 19 residues pruned to eliminate duplicates Z: 11 15.101 2.003 0.391 0.700 0.900 0.500 N 1.586 10 residues pruned to eliminate duplicates Z: 10 17.530 1.941 0.770 0.819 0.889 0.778 CB 1.451 11 residues pruned to eliminate duplicates Z: 7 18.112 1.985 0.671 0.877 1.000 0.833 N 1.619 9 residues pruned to eliminate duplicates Z: 8 13.284 1.730 0.520 0.879 1.000 1.000 CB 1.384 7 residues pruned to eliminate duplicates Z: 11 16.365 1.828 0.407 0.849 1.000 0.600 CB 1.491 7 residues pruned to eliminate duplicates Z: 13 11.453 1.610 0.444 0.772 0.917 0.500 N 1.220 13 residues pruned to eliminate duplicates Z: 8 8.200 1.979 0.426 0.594 0.714 0.429 CB 1.406 8 residues pruned to eliminate duplicates Z: 11 9.641 1.801 0.340 0.533 0.900 0.500 N 1.359 11 residues pruned to eliminate duplicates Z: 11 8.278 1.765 0.227 0.671 0.800 0.600 CB 1.290 11 residues pruned to eliminate duplicates Z: 12 9.494 1.754 0.279 0.601 0.909 0.727 O 1.276 12 residues pruned to eliminate duplicates Z: 10 12.963 1.858 0.505 0.867 0.778 0.667 CB 1.454 10 residues pruned to eliminate duplicates Z: 11 10.799 1.718 0.715 0.756 0.700 0.500 CB 1.319 11 residues pruned to eliminate duplicates Z: 10 6.673 1.934 0.308 0.283 1.000 0.556 CB 1.123 Z: 7 6.618 1.534 0.686 0.470 1.000 0.333 O 1.078 13 residues pruned to eliminate duplicates Z: 6 6.418 2.011 0.131 0.455 1.000 0.600 CB 1.322 6 residues pruned to eliminate duplicates Z: 12 5.920 1.775 0.106 0.345 0.909 0.273 CB 1.183 10 residues pruned to eliminate duplicates Z: 7 2.660 1.632 0.223 0.405 0.833 0.167 O 0.721 Z: 6 3.757 1.457 0.572 0.457 0.800 0.800 O 0.958 8 residues pruned to eliminate duplicates Z: 6 5.112 1.833 0.425 0.279 0.800 0.200 CB 1.403 4 residues pruned to eliminate duplicates Z: 9 8.685 1.914 0.186 0.833 0.875 0.875 CB 1.160 9 residues pruned to eliminate duplicates Z: 14 13.238 1.832 0.350 0.845 0.923 0.615 CB 1.196 14 residues pruned to eliminate duplicates Z: 9 8.452 1.863 0.196 0.699 0.875 0.625 CB 1.278 9 residues pruned to eliminate duplicates Z: 13 12.208 1.864 0.336 0.799 0.917 0.667 CB 1.188 13 residues pruned to eliminate duplicates Z: 11 12.080 1.762 0.626 0.684 0.900 0.600 CB 1.252 11 residues pruned to eliminate duplicates Z: 8 6.026 1.930 0.238 0.684 0.714 0.286 CB 1.127 8 residues pruned to eliminate duplicates Z: 18 11.663 1.905 0.438 0.516 0.765 0.412 CB 1.329 18 residues pruned to eliminate duplicates Z: 11 10.752 1.824 0.559 0.649 0.800 0.200 CB 1.301 11 residues pruned to eliminate duplicates Z: 20 13.167 1.867 0.367 0.638 0.842 0.474 CB 1.236 20 residues pruned to eliminate duplicates Z: 12 5.152 1.604 0.736 0.350 0.636 0.182 CB 1.031 5 residues pruned to eliminate duplicates Z: 13 17.908 1.873 0.703 0.862 0.917 0.833 CB 1.298 26 residues pruned to eliminate duplicates Z: 8 6.087 1.890 0.178 0.594 0.714 0.571 CB 1.322 Z: 18 15.034 1.890 0.411 0.729 0.882 0.765 CB 1.261 18 residues pruned to eliminate duplicates Z: 19 13.048 1.919 0.377 0.500 0.833 0.556 CB 1.396 27 residues pruned to eliminate duplicates Z: 15 7.689 1.924 0.493 0.349 0.786 0.500 CB 1.072 15 residues pruned to eliminate duplicates Z: 33 16.708 1.890 0.503 0.577 0.844 0.500 CB 1.144 33 residues pruned to eliminate duplicates Z: 13 8.684 1.812 0.313 0.364 0.833 0.500 CB 1.464 13 residues pruned to eliminate duplicates Z: 17 7.128 1.903 0.171 0.345 0.812 0.375 CB 1.165 17 residues pruned to eliminate duplicates Z: 12 10.430 1.963 0.219 0.627 0.727 0.273 CB 1.605 12 residues pruned to eliminate duplicates Z: 24 11.872 1.895 0.559 0.468 0.696 0.478 CB 1.244 24 residues pruned to eliminate duplicates Z: 19 10.735 1.938 0.280 0.561 0.833 0.556 CB 1.154 19 residues pruned to eliminate duplicates Z: 21 11.273 1.877 0.441 0.567 0.800 0.450 CB 1.092 21 residues pruned to eliminate duplicates Z: 21 16.617 1.825 0.560 0.653 0.950 0.850 CB 1.192 21 residues pruned to eliminate duplicates Z: 8 8.281 1.717 0.932 0.697 0.714 0.286 N 1.103 8 residues pruned to eliminate duplicates Z: 10 6.312 1.697 0.545 0.410 0.778 0.444 CB 1.134 10 residues pruned to eliminate duplicates Z: 8 4.629 1.733 0.347 0.540 0.714 0.429 CB 1.009 8 residues pruned to eliminate duplicates 244 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 9 D: 6 E: 6 F: 6 G: 7 H: 12 I: 35 J: 16 K: 6 L: 13 M: 14 N: 7 O: 23 P: 10 Q: 35 R: 24 CC for partial structure against native data = 20.13 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.620, Connect. = 0.609 for dens.mod. cycle 1 = 0.300, Contrast = 0.733, Connect. = 0.650 for dens.mod. cycle 2 = 0.300, Contrast = 0.814, Connect. = 0.687 for dens.mod. cycle 3 = 0.300, Contrast = 0.820, Connect. = 0.694 for dens.mod. cycle 4 = 0.300, Contrast = 0.824, Connect. = 0.700 for dens.mod. cycle 5 = 0.300, Contrast = 0.824, Connect. = 0.703 for dens.mod. cycle 6 = 0.300, Contrast = 0.825, Connect. = 0.705 for dens.mod. cycle 7 = 0.300, Contrast = 0.822, Connect. = 0.708 for dens.mod. cycle 8 = 0.300, Contrast = 0.820, Connect. = 0.708 for dens.mod. cycle 9 = 0.300, Contrast = 0.817, Connect. = 0.709 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1606 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 336 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 5.914 2.007 0.212 0.511 0.667 0.667 CB 1.202 B: 14 19.798 2.094 0.346 0.891 1.000 0.769 CB 1.400 C: 14 23.228 2.092 0.483 0.916 1.000 0.846 CB 1.466 14 residues pruned to eliminate duplicates D: 12 6.062 1.770 0.367 0.310 0.818 0.636 CB 1.140 E: 14 17.900 2.118 0.270 0.847 0.923 0.846 CB 1.484 14 residues pruned to eliminate duplicates F: 15 17.173 2.046 0.203 0.844 1.000 0.857 CB 1.387 15 residues pruned to eliminate duplicates G: 10 8.187 1.980 0.161 0.441 0.889 0.556 O 1.419 H: 11 17.717 1.793 0.783 0.917 1.000 1.000 CB 1.237 I: 13 8.585 2.057 0.122 0.899 0.917 0.917 CB 0.837 J: 14 9.131 1.983 0.218 0.897 0.923 0.923 CB 0.813 14 residues pruned to eliminate duplicates K: 8 12.628 1.698 0.712 0.882 0.857 0.714 N 1.386 8 residues pruned to eliminate duplicates L: 11 5.425 1.758 0.934 0.589 0.800 0.500 CB 0.580 M: 6 8.774 1.933 0.404 0.802 1.000 0.800 CB 1.111 N: 8 11.432 1.957 0.490 0.661 0.857 0.571 N 1.488 8 residues pruned to eliminate duplicates O: 7 8.707 1.842 1.146 0.479 0.667 0.500 O 1.377 P: 8 13.490 2.129 0.228 0.852 1.000 1.000 CB 1.441 Q: 10 4.217 1.778 0.089 0.332 0.889 0.444 CB 0.982 R: 6 4.714 1.482 0.769 0.377 0.800 0.600 O 1.146 S: 10 4.861 1.858 0.295 0.317 0.778 0.556 CB 1.060 T: 7 6.122 1.697 0.325 0.350 1.000 0.500 CB 1.308 U: 11 11.837 1.863 0.669 0.672 0.800 0.600 CB 1.284 11 residues pruned to eliminate duplicates V: 8 5.235 1.602 0.628 0.754 0.857 0.714 CB 0.706 W: 6 2.027 1.667 0.558 0.844 0.800 0.800 CB 0.325 6 residues pruned to eliminate duplicates X: 15 21.326 2.015 0.467 0.871 1.000 0.786 CB 1.406 15 residues pruned to eliminate duplicates Y: 7 5.876 1.882 0.361 0.353 0.833 0.333 N 1.318 Z: 6 2.522 1.340 0.475 0.483 0.600 0.600 O 0.967 Z: 10 2.664 2.033 -0.007 0.129 0.667 0.222 CB 1.049 9 residues pruned to eliminate duplicates Z: 22 12.478 1.879 0.462 0.407 0.857 0.381 CB 1.274 7 residues pruned to eliminate duplicates Z: 12 11.416 1.936 0.393 0.831 0.909 0.727 CB 1.054 Z: 6 12.182 2.255 0.153 0.818 1.000 1.000 CB 1.590 Z: 14 5.472 1.845 0.359 0.165 0.692 0.308 CB 1.315 10 residues pruned to eliminate duplicates Z: 12 18.488 1.830 0.691 0.824 1.000 0.909 CB 1.360 13 residues pruned to eliminate duplicates Z: 11 5.545 1.927 0.214 0.216 0.700 0.400 CB 1.495 11 residues pruned to eliminate duplicates Z: 7 2.872 1.343 0.093 0.382 0.833 0.500 N 1.086 Z: 6 4.009 1.657 0.828 0.379 0.800 0.600 CB 0.841 Z: 9 3.213 1.751 -0.042 0.304 0.750 0.625 CB 1.124 Z: 14 19.015 1.991 0.569 0.756 0.923 0.769 CB 1.455 14 residues pruned to eliminate duplicates Z: 12 15.376 1.893 0.556 0.826 0.909 0.818 CB 1.306 6 residues pruned to eliminate duplicates Z: 8 5.267 1.738 0.805 0.393 0.857 0.571 CB 0.829 Z: 9 9.513 1.837 0.302 0.805 0.875 0.750 CB 1.232 9 residues pruned to eliminate duplicates Z: 6 2.861 1.411 0.647 0.299 0.600 0.400 CB 1.149 Z: 11 8.460 1.867 0.006 0.859 1.000 0.600 O 1.047 11 residues pruned to eliminate duplicates Z: 7 5.108 1.788 0.128 0.404 0.833 0.667 N 1.372 7 residues pruned to eliminate duplicates Z: 6 6.144 1.847 0.326 0.413 1.000 0.400 CB 1.229 Z: 12 11.425 1.670 0.675 0.806 0.727 0.636 CB 1.296 12 residues pruned to eliminate duplicates Z: 6 3.283 1.765 0.255 0.443 0.600 0.600 CB 1.172 6 1.836 1.524 0.213 0.363 0.600 0.600 CB 0.858 ? Z: 8 5.202 2.039 0.081 0.594 0.857 0.714 CB 0.951 Z: 8 2.516 1.873 0.187 0.366 0.571 0.429 CB 0.864 8 residues pruned to eliminate duplicates Z: 6 4.896 1.586 0.402 0.410 0.800 0.600 N 1.354 Z: 10 7.933 1.869 0.083 0.554 0.889 0.556 CB 1.394 10 residues pruned to eliminate duplicates Z: 9 5.269 1.632 0.326 0.435 0.750 0.250 N 1.227 Z: 11 9.540 1.967 0.631 0.859 1.000 0.800 CB 0.692 8 residues pruned to eliminate duplicates Z: 7 4.417 1.918 -0.055 0.299 0.833 0.333 CB 1.493 Z: 6 5.447 1.672 0.624 0.649 0.800 0.400 CB 0.977 Z: 9 4.213 1.389 0.452 0.601 0.750 0.500 O 0.895 Z: 12 5.013 1.305 0.857 0.543 0.727 0.273 O 0.822 Z: 15 3.878 1.521 0.373 0.255 0.714 0.357 CB 0.920 11 residues pruned to eliminate duplicates Z: 6 6.003 1.653 0.494 0.766 0.800 0.800 N 1.073 Z: 9 3.915 1.617 0.573 0.424 0.750 0.625 CB 0.786 Z: 7 4.664 1.635 0.380 0.479 0.833 0.500 N 1.035 Z: 20 6.792 1.721 0.403 0.415 0.737 0.474 CB 0.957 8 residues pruned to eliminate duplicates Z: 7 4.027 1.690 0.358 0.224 0.833 0.500 CB 1.188 Z: 6 2.768 1.481 0.946 0.289 0.600 0.400 N 0.907 Z: 13 17.497 1.946 0.426 0.890 0.917 0.833 CB 1.429 11 residues pruned to eliminate duplicates Z: 10 3.951 1.436 0.167 0.335 0.778 0.444 N 1.210 Z: 7 3.196 1.638 0.082 0.416 0.667 0.500 CB 1.206 Z: 17 5.881 1.701 0.331 0.396 0.625 0.375 CB 1.160 Z: 13 12.748 1.653 0.405 0.808 1.000 0.667 CB 1.211 12 residues pruned to eliminate duplicates Z: 8 6.222 1.393 0.652 0.902 1.000 0.857 CB 0.729 Z: 14 13.659 1.999 0.576 0.784 0.846 0.538 CB 1.107 14 residues pruned to eliminate duplicates Z: 20 10.918 1.595 0.703 0.423 0.895 0.526 CB 1.117 Z: 6 2.328 1.394 0.098 0.372 0.800 0.400 O 0.975 Z: 17 11.342 1.733 0.441 0.552 0.812 0.625 CB 1.329 16 residues pruned to eliminate duplicates Z: 14 19.538 1.950 0.666 0.840 0.923 0.923 CB 1.349 26 residues pruned to eliminate duplicates Z: 7 8.632 1.839 0.616 0.651 1.000 0.833 CB 1.031 12 residues pruned to eliminate duplicates Z: 6 2.675 1.493 0.280 0.380 0.600 0.400 N 1.186 Z: 9 2.530 1.425 0.683 0.266 0.750 0.500 N 0.649 7 1.372 1.607 1.373 0.503 0.667 0.333 CB 0.220 ? Z: 13 4.154 1.585 0.725 0.137 0.583 0.167 CB 1.181 Z: 8 2.135 1.594 0.163 0.302 0.857 0.429 CB 0.633 Z: 7 2.894 1.701 -0.037 0.493 0.667 0.333 CB 1.089 Z: 10 4.188 1.952 0.749 0.155 0.444 0.222 CB 1.405 10 residues pruned to eliminate duplicates 6 1.702 1.633 0.214 0.297 0.600 0.400 CB 0.803 ? Z: 8 3.479 1.505 0.143 0.332 0.857 0.571 O 1.071 Z: 6 2.382 1.806 0.021 0.291 0.600 0.400 O 1.217 5 residues pruned to eliminate duplicates Z: 6 3.297 1.655 0.121 0.398 0.800 0.600 N 1.107 6 residues pruned to eliminate duplicates Z: 13 17.906 2.160 0.264 0.907 1.000 0.917 CB 1.346 13 residues pruned to eliminate duplicates Z: 9 3.761 1.746 0.083 0.519 0.875 0.500 CB 0.789 6 residues pruned to eliminate duplicates Z: 22 7.045 1.739 0.258 0.385 0.667 0.571 CB 1.192 22 residues pruned to eliminate duplicates Z: 6 5.264 1.695 0.773 0.355 1.000 0.400 CB 0.916 Z: 10 6.165 1.527 0.283 0.570 1.000 0.444 CB 0.981 Z: 6 4.855 1.539 0.083 0.563 1.000 0.400 CB 1.225 Z: 7 4.169 1.658 0.698 0.255 0.833 0.167 CB 0.960 6 1.614 1.174 1.061 0.191 0.600 0.200 C 0.720 ? Z: 6 4.338 1.427 0.696 0.483 0.800 0.600 N 1.020 Z: 10 2.724 1.570 0.157 0.306 0.667 0.556 CB 0.931 6 residues pruned to eliminate duplicates Z: 8 4.008 1.789 0.083 0.485 0.857 0.429 CB 0.926 Z: 13 4.578 1.574 0.273 0.287 0.917 0.667 CB 0.914 13 residues pruned to eliminate duplicates Z: 9 5.866 1.612 0.276 0.616 0.875 0.750 CB 1.032 Z: 8 3.458 1.667 0.099 0.295 0.714 0.571 CB 1.256 Z: 6 3.083 1.651 0.064 0.298 0.800 0.600 CB 1.229 6 residues pruned to eliminate duplicates Z: 10 5.749 1.544 0.324 0.488 0.889 0.667 CB 1.068 7 residues pruned to eliminate duplicates Z: 10 6.166 1.653 0.419 0.387 0.778 0.333 CB 1.271 Z: 15 20.528 1.953 0.430 0.854 1.000 0.714 O 1.451 14 residues pruned to eliminate duplicates Z: 12 9.376 1.642 0.740 0.640 0.818 0.636 CB 1.061 10 residues pruned to eliminate duplicates Z: 6 2.580 1.627 0.260 0.492 0.600 0.200 CB 0.946 Z: 10 3.294 1.351 0.336 0.367 0.778 0.333 CB 0.902 Using tripeptides from previous cycle as seeds Z: 16 5.480 1.560 0.235 0.319 0.867 0.467 CB 1.035 16 residues pruned to eliminate duplicates Z: 13 3.470 1.663 0.051 0.119 0.917 0.500 N 1.009 9 residues pruned to eliminate duplicates Z: 6 2.303 1.575 -0.026 0.257 0.800 0.600 N 1.109 Z: 6 3.390 1.404 0.459 0.470 1.000 0.400 O 0.763 6 residues pruned to eliminate duplicates Z: 10 10.208 1.750 0.744 0.534 0.889 0.778 CB 1.213 6 residues pruned to eliminate duplicates Z: 6 11.935 1.848 0.458 0.847 1.000 1.000 CB 1.471 14 residues pruned to eliminate duplicates Z: 7 10.231 1.742 0.281 0.808 1.000 0.667 CB 1.431 7 residues pruned to eliminate duplicates Z: 10 7.945 1.712 0.224 0.611 0.889 0.333 CB 1.280 10 residues pruned to eliminate duplicates Z: 7 8.297 1.778 0.179 0.688 1.000 0.833 N 1.361 7 residues pruned to eliminate duplicates Z: 9 8.896 1.722 0.326 0.606 0.875 0.750 N 1.424 9 residues pruned to eliminate duplicates Z: 11 6.316 1.568 0.143 0.727 0.900 0.600 CB 1.010 8 residues pruned to eliminate duplicates Z: 8 7.694 1.702 0.077 0.838 1.000 0.857 CB 1.186 8 residues pruned to eliminate duplicates Z: 12 8.704 1.541 0.230 0.684 1.000 0.727 CB 1.169 12 residues pruned to eliminate duplicates Z: 12 8.482 1.545 0.284 0.670 0.909 0.818 O 1.212 12 residues pruned to eliminate duplicates Z: 10 7.451 1.491 0.514 0.644 0.778 0.333 O 1.237 10 residues pruned to eliminate duplicates Z: 9 7.794 2.053 0.337 0.343 0.750 0.625 O 1.587 29 residues pruned to eliminate duplicates Z: 7 4.877 1.723 0.352 0.267 0.833 0.333 CB 1.338 6 residues pruned to eliminate duplicates Z: 8 9.119 1.858 0.569 0.541 0.857 0.429 O 1.325 Z: 8 6.652 1.846 0.391 0.588 0.857 0.571 CB 1.050 7 residues pruned to eliminate duplicates Z: 6 8.451 2.021 0.334 0.452 1.000 0.800 CB 1.473 Z: 17 9.095 2.009 0.419 0.319 0.750 0.312 CB 1.298 23 residues pruned to eliminate duplicates Z: 23 10.797 1.764 0.321 0.480 0.909 0.500 CB 1.108 17 residues pruned to eliminate duplicates 6 1.649 1.371 0.584 0.201 1.000 0.200 CB 0.484 ? Z: 7 2.927 1.294 0.539 0.233 0.833 0.167 O 0.982 Z: 7 4.562 1.599 -0.093 0.596 1.000 0.667 N 1.172 6 residues pruned to eliminate duplicates Z: 6 3.994 1.456 0.544 0.471 0.800 0.400 N 1.023 7 1.684 1.531 0.572 0.429 1.000 0.333 CB 0.307 ? Z: 6 3.359 1.901 -0.078 0.600 0.800 0.800 O 0.974 6 residues pruned to eliminate duplicates Z: 7 8.681 1.976 0.160 0.670 1.000 0.667 O 1.321 7 residues pruned to eliminate duplicates Z: 6 7.729 2.050 0.038 0.756 1.000 0.800 CB 1.294 6 residues pruned to eliminate duplicates Z: 8 3.541 1.856 0.276 0.308 0.571 0.286 O 1.224 8 residues pruned to eliminate duplicates Z: 7 7.171 1.902 0.284 0.546 0.833 0.500 O 1.376 7 residues pruned to eliminate duplicates Z: 7 9.607 1.602 0.883 0.650 1.000 0.333 N 1.131 5 residues pruned to eliminate duplicates Z: 7 5.540 1.728 0.173 0.857 0.833 0.167 N 0.987 7 residues pruned to eliminate duplicates Z: 12 10.716 1.969 0.176 0.569 0.818 0.455 CB 1.596 12 residues pruned to eliminate duplicates Z: 25 16.987 2.009 0.494 0.476 0.750 0.417 N 1.578 25 residues pruned to eliminate duplicates Z: 12 13.321 1.923 0.481 0.722 0.818 0.818 CB 1.410 12 residues pruned to eliminate duplicates Z: 11 13.178 2.230 0.120 0.766 0.800 0.700 CB 1.648 11 residues pruned to eliminate duplicates Z: 26 16.565 2.064 0.291 0.617 0.760 0.640 CB 1.465 26 residues pruned to eliminate duplicates Z: 19 10.458 1.970 0.512 0.443 0.722 0.500 CB 1.216 19 residues pruned to eliminate duplicates Z: 27 17.757 2.009 0.484 0.516 0.808 0.538 CB 1.423 32 residues pruned to eliminate duplicates Z: 14 19.525 2.151 0.208 0.869 0.923 0.846 CB 1.649 14 residues pruned to eliminate duplicates Z: 29 15.199 1.994 0.396 0.482 0.714 0.571 CB 1.471 26 residues pruned to eliminate duplicates Z: 16 16.825 1.904 0.381 0.796 0.867 0.533 CB 1.471 16 residues pruned to eliminate duplicates Z: 9 9.853 2.068 0.584 0.381 0.875 0.625 CB 1.380 9 residues pruned to eliminate duplicates Z: 23 14.534 2.052 0.379 0.533 0.773 0.591 CB 1.371 23 residues pruned to eliminate duplicates Z: 22 16.254 2.189 0.249 0.627 0.762 0.667 CB 1.511 22 residues pruned to eliminate duplicates Z: 14 8.992 1.983 0.308 0.400 0.769 0.462 CB 1.388 14 residues pruned to eliminate duplicates Z: 23 20.054 2.022 0.421 0.600 0.909 0.545 CB 1.488 29 residues pruned to eliminate duplicates Z: 6 2.829 1.715 0.092 0.363 0.800 0.800 O 0.979 6 residues pruned to eliminate duplicates Z: 19 10.441 1.999 0.086 0.574 0.889 0.611 CB 1.187 19 residues pruned to eliminate duplicates Z: 15 7.781 2.022 0.369 0.157 0.714 0.357 O 1.600 15 residues pruned to eliminate duplicates Z: 11 5.716 2.014 0.075 0.265 0.700 0.300 O 1.560 6 residues pruned to eliminate duplicates Z: 13 22.617 1.888 0.748 0.877 1.000 0.750 CB 1.436 16 residues pruned to eliminate duplicates Z: 13 17.530 1.854 0.691 0.810 0.917 0.417 CB 1.345 13 residues pruned to eliminate duplicates Z: 9 16.583 1.980 0.448 0.798 1.000 0.625 CB 1.576 9 residues pruned to eliminate duplicates Z: 10 18.694 1.971 0.822 0.824 0.889 0.444 CB 1.474 10 residues pruned to eliminate duplicates Z: 12 14.651 1.803 0.788 0.750 1.000 0.727 CB 1.096 12 residues pruned to eliminate duplicates Z: 10 16.907 1.970 0.514 0.800 1.000 0.889 CB 1.454 10 residues pruned to eliminate duplicates Z: 13 16.553 1.781 0.883 0.753 0.917 0.833 CB 1.241 13 residues pruned to eliminate duplicates Z: 9 24.287 2.082 0.776 0.908 1.000 0.875 CB 1.649 9 residues pruned to eliminate duplicates Z: 14 9.193 1.843 0.442 0.690 0.846 0.769 CB 0.953 14 residues pruned to eliminate duplicates Z: 20 19.892 1.962 0.440 0.727 0.947 0.684 CB 1.389 23 residues pruned to eliminate duplicates Z: 8 10.938 1.982 0.445 0.833 0.857 0.857 O 1.263 8 residues pruned to eliminate duplicates Z: 13 12.249 2.025 0.605 0.765 0.917 0.667 CB 0.938 13 residues pruned to eliminate duplicates Z: 14 13.761 2.011 0.499 0.732 0.846 0.462 CB 1.215 14 residues pruned to eliminate duplicates Z: 11 13.577 2.016 0.429 0.751 0.800 0.300 CB 1.490 11 residues pruned to eliminate duplicates Z: 11 11.088 2.016 0.332 0.663 0.900 0.400 CB 1.248 11 residues pruned to eliminate duplicates Z: 14 8.782 2.005 0.313 0.586 0.846 0.462 CB 1.007 14 residues pruned to eliminate duplicates Z: 14 15.928 1.964 0.403 0.790 1.000 0.846 CB 1.242 14 residues pruned to eliminate duplicates Z: 9 2.114 1.465 1.101 0.076 0.500 0.125 N 0.843 9 residues pruned to eliminate duplicates Z: 12 21.996 1.992 0.656 0.885 1.000 0.636 CB 1.451 12 residues pruned to eliminate duplicates Z: 22 11.181 1.895 0.352 0.505 0.714 0.286 CB 1.326 22 residues pruned to eliminate duplicates Z: 24 15.963 1.973 0.365 0.557 0.826 0.478 CB 1.416 24 residues pruned to eliminate duplicates Z: 21 13.960 1.858 0.338 0.597 0.850 0.500 CB 1.346 21 residues pruned to eliminate duplicates Z: 19 22.204 2.013 0.535 0.732 0.944 0.667 CB 1.455 19 residues pruned to eliminate duplicates Z: 7 2.325 1.289 0.359 0.328 0.667 0.500 N 0.982 7 residues pruned to eliminate duplicates Z: 24 8.089 1.783 0.623 0.384 0.609 0.348 CB 1.082 24 residues pruned to eliminate duplicates Z: 8 2.580 1.862 -0.051 0.309 0.714 0.571 CB 0.955 8 residues pruned to eliminate duplicates Z: 9 13.915 2.119 0.547 0.506 0.875 0.750 CB 1.704 9 residues pruned to eliminate duplicates Z: 9 11.962 2.063 0.582 0.441 0.875 0.750 CB 1.575 9 residues pruned to eliminate duplicates Z: 22 11.402 1.992 0.306 0.528 0.810 0.524 CB 1.149 30 residues pruned to eliminate duplicates Z: 8 7.515 1.845 0.161 0.806 0.857 0.571 O 1.185 8 residues pruned to eliminate duplicates Z: 17 12.278 1.967 0.319 0.615 0.875 0.625 CB 1.213 17 residues pruned to eliminate duplicates Z: 27 15.715 1.960 0.436 0.509 0.808 0.346 CB 1.342 27 residues pruned to eliminate duplicates Z: 10 10.895 1.992 0.230 0.713 0.778 0.556 O 1.571 10 residues pruned to eliminate duplicates Z: 13 16.657 1.963 0.373 0.798 1.000 0.750 CB 1.375 13 residues pruned to eliminate duplicates Z: 11 12.453 1.867 0.727 0.610 0.900 0.500 CB 1.222 10 residues pruned to eliminate duplicates Z: 15 16.219 1.851 0.575 0.881 1.000 0.714 CB 1.077 15 residues pruned to eliminate duplicates Z: 14 10.750 1.877 0.627 0.551 0.923 0.615 CB 1.007 14 residues pruned to eliminate duplicates Z: 11 10.759 1.922 0.891 0.533 0.900 0.600 CB 1.007 11 residues pruned to eliminate duplicates Z: 8 9.493 1.850 0.786 0.617 0.857 0.857 CB 1.134 8 residues pruned to eliminate duplicates Z: 16 6.016 1.845 0.279 0.230 0.667 0.333 CB 1.352 17 residues pruned to eliminate duplicates Z: 7 3.271 1.757 0.002 0.261 0.833 0.667 CB 1.196 Z: 10 9.459 1.996 0.416 0.224 1.000 0.444 CB 1.542 17 residues pruned to eliminate duplicates Z: 8 6.625 2.294 0.414 0.229 0.714 0.429 CB 1.482 8 residues pruned to eliminate duplicates Z: 16 7.543 1.886 0.437 0.224 0.800 0.400 CB 1.241 16 residues pruned to eliminate duplicates Z: 13 5.248 1.959 0.198 0.174 0.750 0.250 CB 1.276 13 residues pruned to eliminate duplicates Z: 10 6.839 2.218 0.332 0.205 0.778 0.444 CB 1.408 13 residues pruned to eliminate duplicates Z: 6 8.064 1.928 0.465 0.328 1.000 0.600 CB 1.542 5 residues pruned to eliminate duplicates Z: 7 3.061 1.482 0.275 0.285 0.833 0.167 O 1.012 202 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 9 D: 6 E: 14 F: 6 G: 10 H: 10 I: 12 J: 9 K: 8 L: 15 M: 27 N: 13 O: 35 P: 12 CC for partial structure against native data = 19.83 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.623, Connect. = 0.602 for dens.mod. cycle 1 = 0.300, Contrast = 0.733, Connect. = 0.642 for dens.mod. cycle 2 = 0.300, Contrast = 0.803, Connect. = 0.681 for dens.mod. cycle 3 = 0.300, Contrast = 0.807, Connect. = 0.688 for dens.mod. cycle 4 = 0.300, Contrast = 0.809, Connect. = 0.694 for dens.mod. cycle 5 = 0.300, Contrast = 0.809, Connect. = 0.698 for dens.mod. cycle 6 = 0.300, Contrast = 0.806, Connect. = 0.701 for dens.mod. cycle 7 = 0.300, Contrast = 0.803, Connect. = 0.703 for dens.mod. cycle 8 = 0.300, Contrast = 0.799, Connect. = 0.704 for dens.mod. cycle 9 = 0.300, Contrast = 0.796, Connect. = 0.705 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1573 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 340 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 8.824 2.095 0.251 0.306 0.900 0.300 CB 1.467 B: 6 6.153 2.061 0.055 0.862 1.000 1.000 CB 0.929 C: 12 17.898 1.917 0.778 0.855 1.000 0.727 CB 1.168 D: 10 9.795 1.640 0.489 0.873 0.889 0.778 CB 1.095 E: 12 17.896 1.971 0.834 0.732 0.909 0.545 CB 1.333 F: 12 15.405 2.092 0.293 0.881 0.909 0.909 CB 1.368 G: 11 14.230 1.863 0.547 0.820 0.900 0.700 CB 1.314 11 residues pruned to eliminate duplicates H: 13 8.819 1.895 0.350 0.540 0.833 0.667 CB 1.148 I: 10 8.655 2.029 0.250 0.550 0.889 0.667 CB 1.218 J: 9 7.290 1.696 0.154 0.837 0.875 0.750 CB 1.125 9 residues pruned to eliminate duplicates K: 8 4.534 1.850 0.070 0.654 1.000 0.571 CB 0.750 L: 14 7.013 1.827 0.309 0.321 0.769 0.462 CB 1.288 M: 18 7.934 1.757 0.478 0.331 0.647 0.294 N 1.377 N: 7 6.851 1.875 0.281 0.468 0.833 0.333 O 1.444 6 residues pruned to eliminate duplicates O: 8 6.562 1.823 0.390 0.283 0.857 0.571 CB 1.460 P: 6 3.320 1.496 0.085 0.650 0.800 0.400 O 0.994 Q: 7 5.642 1.612 0.355 0.813 1.000 0.833 CB 0.803 R: 6 4.256 2.097 0.054 0.441 0.600 0.400 CB 1.526 S: 6 4.660 1.673 0.178 0.294 1.000 0.600 O 1.331 T: 7 2.686 1.591 0.560 0.096 0.667 0.500 O 1.112 U: 9 7.425 1.773 0.339 0.476 0.875 0.500 CB 1.295 9 residues pruned to eliminate duplicates V: 13 10.314 1.935 0.237 0.481 0.833 0.417 CB 1.521 13 residues pruned to eliminate duplicates W: 12 5.282 1.492 0.401 0.584 0.636 0.545 O 1.104 X: 11 7.170 1.672 0.683 0.406 0.800 0.400 N 1.112 Y: 10 5.249 1.613 0.655 0.167 0.778 0.333 CB 1.264 Z: 6 2.116 1.553 0.240 0.639 0.800 0.400 O 0.540 Z: 9 5.449 1.524 0.009 0.471 1.000 0.625 N 1.291 Z: 7 3.112 1.534 0.343 0.438 0.833 0.667 CB 0.789 Z: 10 16.319 2.197 0.242 0.865 1.000 0.889 CB 1.461 10 residues pruned to eliminate duplicates Z: 11 6.854 1.967 0.587 0.875 0.900 0.900 CB 0.561 Z: 6 5.171 1.721 0.519 0.310 0.800 0.400 O 1.365 Z: 6 3.985 1.691 0.042 0.529 0.800 0.400 N 1.230 7 residues pruned to eliminate duplicates Z: 21 7.368 1.694 0.460 0.273 0.750 0.550 CB 1.148 11 residues pruned to eliminate duplicates Z: 7 2.619 1.641 0.277 0.467 0.500 0.167 CB 1.055 Z: 12 6.035 1.659 0.515 0.360 0.818 0.364 CB 1.029 Z: 10 8.387 2.013 0.388 0.734 0.667 0.444 CB 1.217 Z: 13 20.533 1.902 0.570 0.919 1.000 0.917 CB 1.399 12 residues pruned to eliminate duplicates Z: 7 6.133 2.035 0.426 0.879 1.000 1.000 CB 0.626 Z: 7 4.578 1.864 -0.004 0.468 0.833 0.500 CB 1.248 4 residues pruned to eliminate duplicates Z: 12 8.720 1.781 0.185 0.800 0.909 0.727 CB 1.054 12 residues pruned to eliminate duplicates Z: 11 22.403 1.909 0.918 0.806 1.000 0.700 CB 1.481 10 residues pruned to eliminate duplicates Z: 7 3.566 1.809 -0.046 0.421 0.833 0.500 CB 1.099 Z: 10 3.236 1.593 0.292 0.271 0.889 0.444 N 0.765 6 residues pruned to eliminate duplicates Z: 13 5.006 1.623 0.514 0.295 0.667 0.417 O 1.110 Z: 8 13.395 1.805 0.715 0.865 0.857 0.571 CB 1.398 6 1.901 1.648 0.489 0.495 0.800 0.600 CB 0.435 ? Z: 8 2.424 1.440 0.238 0.285 0.714 0.429 O 0.917 Z: 6 2.650 1.603 -0.055 0.342 1.000 0.400 CB 0.929 Z: 22 7.225 1.816 0.226 0.315 0.667 0.524 CB 1.303 14 residues pruned to eliminate duplicates Z: 8 5.564 1.874 0.464 0.248 0.714 0.429 CB 1.436 8 residues pruned to eliminate duplicates Z: 15 5.311 1.866 0.050 0.291 0.929 0.500 CB 0.986 15 residues pruned to eliminate duplicates Z: 13 7.644 1.972 0.069 0.631 0.750 0.417 CB 1.235 9 residues pruned to eliminate duplicates Z: 7 4.573 1.762 0.550 0.524 0.667 0.667 CB 1.001 Z: 10 3.981 1.875 0.156 0.227 0.556 0.222 N 1.517 Z: 6 4.331 1.755 0.069 0.451 1.000 0.800 CB 1.085 Z: 7 6.609 1.713 0.069 0.618 1.000 0.667 O 1.319 Z: 10 12.115 2.087 0.551 0.917 1.000 1.000 CB 0.881 7 residues pruned to eliminate duplicates Z: 7 5.584 1.661 0.225 0.319 1.000 0.667 O 1.367 Z: 8 4.930 1.681 0.329 0.251 0.857 0.714 N 1.297 Z: 6 3.430 1.844 0.996 0.344 0.400 0.200 CB 1.234 Z: 12 10.236 1.937 0.657 0.903 1.000 1.000 CB 0.685 Z: 8 4.708 1.676 0.157 0.338 1.000 0.714 CB 1.095 5 residues pruned to eliminate duplicates Z: 8 6.007 1.679 0.509 0.633 0.857 0.857 CB 0.923 8 residues pruned to eliminate duplicates Z: 13 6.802 1.863 0.256 0.809 1.000 0.667 CB 0.641 13 residues pruned to eliminate duplicates Z: 31 11.250 1.750 0.462 0.346 0.767 0.300 N 1.238 41 residues pruned to eliminate duplicates Z: 6 4.770 1.504 0.471 0.543 0.800 0.600 N 1.156 6 0.932 1.874 1.007 0.562 0.600 0.600 CB 0.174 ? Z: 10 2.405 1.508 0.564 0.076 0.556 0.111 CB 1.062 6 residues pruned to eliminate duplicates Z: 10 6.793 1.753 0.679 0.543 0.778 0.333 CB 0.948 Z: 13 19.962 2.180 0.518 0.813 0.917 0.833 CB 1.447 19 residues pruned to eliminate duplicates Z: 6 4.035 1.343 0.510 0.445 0.800 0.400 CB 1.178 7 1.950 1.561 0.101 0.295 0.667 0.500 CB 0.873 ? Z: 9 12.833 1.832 1.118 0.883 0.750 0.375 CB 1.127 9 residues pruned to eliminate duplicates Z: 14 6.843 1.896 0.278 0.468 0.846 0.538 CB 0.956 20 residues pruned to eliminate duplicates Z: 7 7.918 1.823 0.431 0.626 0.833 0.667 O 1.320 7 residues pruned to eliminate duplicates Z: 7 2.134 1.473 0.351 0.598 0.500 0.333 N 0.797 Z: 7 4.621 1.671 0.321 0.212 0.833 0.667 O 1.439 Z: 10 4.067 1.477 0.516 0.362 0.667 0.333 N 1.053 Z: 6 6.876 1.835 0.839 0.779 1.000 1.000 CB 0.713 Z: 8 3.032 1.627 0.234 0.195 0.571 0.429 CA 1.438 Z: 12 8.596 1.666 0.451 0.392 0.909 0.455 CB 1.322 Z: 8 7.577 1.733 -0.022 0.868 1.000 0.857 CB 1.235 8 residues pruned to eliminate duplicates Z: 19 8.295 1.726 0.451 0.335 0.778 0.500 N 1.203 12 residues pruned to eliminate duplicates Z: 11 8.315 2.042 0.506 0.813 1.000 0.900 CB 0.651 9 residues pruned to eliminate duplicates Z: 9 2.123 1.345 0.989 0.189 0.375 0.375 N 1.087 Z: 15 4.000 1.712 0.315 0.276 0.786 0.357 N 0.779 Z: 10 5.472 1.509 0.418 0.322 0.889 0.444 CB 1.167 Z: 9 2.305 1.493 -0.007 0.187 0.625 0.375 N 1.280 Z: 12 4.319 1.407 0.257 0.290 0.909 0.545 CB 1.025 Z: 7 7.587 1.890 0.041 0.678 1.000 0.833 CB 1.337 6 residues pruned to eliminate duplicates Z: 16 11.516 1.886 0.412 0.401 0.800 0.467 N 1.549 14 residues pruned to eliminate duplicates Z: 21 6.674 1.501 0.337 0.364 0.900 0.350 CB 0.956 6 1.962 1.408 0.137 0.372 0.600 0.400 CB 1.047 ? Z: 15 4.871 1.763 0.191 0.336 0.786 0.500 CB 0.944 Z: 14 8.027 1.808 0.447 0.241 0.923 0.385 CB 1.244 14 residues pruned to eliminate duplicates Z: 12 4.944 1.573 0.780 0.256 0.818 0.545 CB 0.861 Z: 10 5.071 1.485 0.308 0.446 0.889 0.556 CB 1.035 Z: 13 3.195 1.361 0.406 0.147 0.833 0.333 CB 0.894 Z: 8 5.546 1.721 0.408 0.541 0.857 0.429 CB 0.969 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 6.881 1.996 0.182 0.463 0.833 0.500 CB 1.484 7 residues pruned to eliminate duplicates Z: 7 2.029 1.658 -0.016 0.260 0.667 0.333 CB 1.002 Z: 9 7.995 1.620 0.246 0.834 0.875 0.625 CB 1.199 9 residues pruned to eliminate duplicates Z: 8 8.412 1.709 0.219 0.812 0.857 0.571 CB 1.356 9 residues pruned to eliminate duplicates Z: 7 8.386 1.791 0.106 0.880 1.000 1.000 CB 1.253 7 residues pruned to eliminate duplicates Z: 7 10.286 1.782 0.405 0.863 1.000 1.000 CB 1.230 8 residues pruned to eliminate duplicates Z: 6 4.732 1.760 0.332 0.435 0.800 0.600 N 1.207 Z: 7 4.495 1.655 0.395 0.377 0.833 0.333 CB 1.087 13 residues pruned to eliminate duplicates Z: 16 11.161 1.904 0.246 0.497 0.800 0.467 N 1.522 22 residues pruned to eliminate duplicates Z: 6 3.259 1.456 0.801 0.399 0.800 0.400 CB 0.773 Z: 6 2.781 1.558 0.360 0.321 0.600 0.400 N 1.191 6 residues pruned to eliminate duplicates Z: 8 5.008 1.727 0.216 0.368 0.857 0.714 N 1.212 8 residues pruned to eliminate duplicates Z: 6 3.260 1.718 0.044 0.385 1.000 0.400 CB 0.918 4 residues pruned to eliminate duplicates Z: 6 2.813 1.912 -0.215 0.604 0.800 0.600 CB 0.949 Z: 10 12.056 1.799 0.260 0.714 0.889 0.333 O 1.643 Z: 8 14.330 1.959 0.370 0.679 1.000 0.714 CB 1.713 9 residues pruned to eliminate duplicates Z: 9 11.826 1.709 0.401 0.847 1.000 0.875 CB 1.297 9 residues pruned to eliminate duplicates Z: 13 11.835 1.827 0.436 0.522 0.833 0.583 CB 1.529 10 residues pruned to eliminate duplicates Z: 12 11.586 1.617 0.646 0.754 0.909 0.818 CB 1.151 10 residues pruned to eliminate duplicates Z: 9 11.589 1.666 0.574 0.823 1.000 0.875 CB 1.182 9 residues pruned to eliminate duplicates Z: 8 3.350 1.520 0.855 0.377 0.429 0.000 N 1.195 8 residues pruned to eliminate duplicates Z: 10 12.843 1.873 0.595 0.734 0.889 0.778 CB 1.307 10 residues pruned to eliminate duplicates Z: 19 9.887 1.641 0.440 0.594 0.833 0.667 CB 1.082 19 residues pruned to eliminate duplicates Z: 7 3.747 2.103 0.055 0.239 0.667 0.167 CB 1.399 7 residues pruned to eliminate duplicates Z: 7 8.391 2.046 0.524 0.457 0.833 0.333 CB 1.379 Z: 8 6.123 1.883 0.344 0.426 0.714 0.429 CB 1.383 8 residues pruned to eliminate duplicates Z: 12 7.200 1.901 0.366 0.239 0.818 0.182 CB 1.383 12 residues pruned to eliminate duplicates Z: 14 6.683 1.841 0.338 0.261 0.769 0.538 CB 1.286 14 residues pruned to eliminate duplicates Z: 16 7.858 1.756 0.348 0.364 0.800 0.200 CB 1.240 15 residues pruned to eliminate duplicates Z: 6 5.184 1.706 0.148 0.429 1.000 0.600 CB 1.274 Z: 8 5.211 1.636 0.161 0.584 1.000 0.714 N 0.956 6 residues pruned to eliminate duplicates Z: 9 8.459 2.160 0.254 0.684 0.750 0.500 CB 1.244 9 residues pruned to eliminate duplicates Z: 8 10.722 2.256 0.139 0.602 0.857 0.429 O 1.670 8 residues pruned to eliminate duplicates Z: 6 7.121 2.192 0.329 0.485 0.600 0.600 N 1.849 5 residues pruned to eliminate duplicates Z: 14 21.991 2.149 0.423 0.857 0.923 0.923 CB 1.592 12 residues pruned to eliminate duplicates Z: 14 19.454 2.052 0.339 0.908 1.000 0.846 O 1.395 14 residues pruned to eliminate duplicates Z: 13 14.349 2.194 0.284 0.518 0.917 0.667 CB 1.576 14 residues pruned to eliminate duplicates Z: 13 25.397 2.195 0.568 0.878 1.000 0.833 CB 1.546 13 residues pruned to eliminate duplicates Z: 27 12.643 2.047 0.248 0.442 0.731 0.538 CB 1.411 27 residues pruned to eliminate duplicates Z: 14 12.131 2.124 0.360 0.712 0.692 0.538 CB 1.389 14 residues pruned to eliminate duplicates Z: 14 12.455 2.256 0.330 0.460 0.769 0.462 CB 1.560 9 residues pruned to eliminate duplicates Z: 12 23.881 2.210 0.416 0.887 1.000 0.727 CB 1.659 12 residues pruned to eliminate duplicates Z: 23 18.043 2.148 0.436 0.532 0.864 0.409 CB 1.400 28 residues pruned to eliminate duplicates Z: 14 21.390 2.117 0.553 0.873 0.923 0.692 N 1.424 14 residues pruned to eliminate duplicates Z: 18 20.701 2.045 0.481 0.694 0.941 0.765 CB 1.476 18 residues pruned to eliminate duplicates Z: 21 19.563 2.202 0.239 0.642 0.900 0.650 CB 1.559 23 residues pruned to eliminate duplicates Z: 14 14.124 2.003 0.289 0.627 0.923 0.615 CB 1.458 14 residues pruned to eliminate duplicates Z: 9 5.175 2.062 0.369 0.322 0.500 0.375 N 1.577 7 residues pruned to eliminate duplicates Z: 6 4.937 1.723 0.353 0.336 0.800 0.400 N 1.417 7 residues pruned to eliminate duplicates Z: 12 14.274 1.911 0.391 0.857 0.909 0.727 O 1.312 22 residues pruned to eliminate duplicates Z: 18 21.363 2.028 0.655 0.629 0.941 0.529 CB 1.453 14 residues pruned to eliminate duplicates Z: 11 19.534 1.912 0.822 0.855 1.000 1.000 CB 1.309 11 residues pruned to eliminate duplicates Z: 14 11.380 2.006 0.364 0.583 0.846 0.538 CB 1.259 14 residues pruned to eliminate duplicates Z: 12 16.117 1.964 0.621 0.754 0.818 0.636 CB 1.487 12 residues pruned to eliminate duplicates Z: 10 22.129 2.068 0.652 0.868 1.000 0.778 CB 1.578 10 residues pruned to eliminate duplicates Z: 13 19.970 1.935 0.609 0.865 1.000 0.917 CB 1.356 13 residues pruned to eliminate duplicates Z: 12 20.169 1.992 0.589 0.717 1.000 0.818 CB 1.579 12 residues pruned to eliminate duplicates Z: 13 14.132 1.840 0.714 0.667 0.833 0.667 CB 1.329 13 residues pruned to eliminate duplicates Z: 13 20.005 1.939 0.626 0.743 1.000 0.750 CB 1.474 13 residues pruned to eliminate duplicates Z: 13 22.337 1.795 0.889 0.750 1.000 0.750 CB 1.522 13 residues pruned to eliminate duplicates Z: 19 6.032 1.669 0.751 0.348 0.611 0.333 CB 0.939 19 residues pruned to eliminate duplicates Z: 9 6.089 1.549 0.740 0.456 0.750 0.250 N 1.113 9 residues pruned to eliminate duplicates Z: 15 9.516 1.644 0.605 0.512 0.786 0.643 N 1.212 15 residues pruned to eliminate duplicates Z: 13 11.613 1.842 0.728 0.575 0.833 0.500 CB 1.176 13 residues pruned to eliminate duplicates Z: 15 8.832 1.811 0.597 0.347 0.786 0.214 N 1.226 15 residues pruned to eliminate duplicates Z: 14 6.692 1.808 0.350 0.410 0.769 0.308 CB 1.086 14 residues pruned to eliminate duplicates Z: 16 6.956 1.849 0.448 0.329 0.667 0.600 CB 1.213 16 residues pruned to eliminate duplicates Z: 15 12.599 1.923 0.422 0.713 0.786 0.571 CB 1.292 35 residues pruned to eliminate duplicates Z: 10 19.032 1.919 0.742 0.895 1.000 0.889 CB 1.360 14 residues pruned to eliminate duplicates Z: 12 16.044 1.865 0.664 0.886 1.000 0.818 CB 1.124 12 residues pruned to eliminate duplicates Z: 30 13.192 1.929 0.266 0.501 0.759 0.207 CB 1.320 38 residues pruned to eliminate duplicates Z: 8 7.881 1.866 0.495 0.506 0.857 0.571 CB 1.239 8 residues pruned to eliminate duplicates Z: 23 12.714 1.904 0.199 0.524 0.818 0.364 CB 1.417 23 residues pruned to eliminate duplicates Z: 17 10.818 1.896 0.523 0.504 0.688 0.312 CB 1.356 17 residues pruned to eliminate duplicates Z: 21 12.225 1.913 0.597 0.609 0.650 0.300 CB 1.242 21 residues pruned to eliminate duplicates Z: 27 15.610 1.922 0.425 0.476 0.846 0.346 CB 1.354 27 residues pruned to eliminate duplicates Z: 11 6.846 1.727 0.828 0.323 0.700 0.300 N 1.191 11 residues pruned to eliminate duplicates Z: 19 15.513 1.982 0.686 0.575 0.667 0.556 CB 1.526 19 residues pruned to eliminate duplicates Z: 12 9.852 1.979 0.443 0.508 0.636 0.273 N 1.622 Z: 14 19.278 2.104 0.380 0.831 0.923 0.846 CB 1.499 24 residues pruned to eliminate duplicates Z: 14 21.346 2.002 0.598 0.887 0.923 0.769 CB 1.445 14 residues pruned to eliminate duplicates Z: 13 17.000 2.099 0.470 0.811 0.833 0.667 CB 1.456 13 residues pruned to eliminate duplicates Z: 14 15.463 2.158 0.823 0.592 0.615 0.538 CB 1.622 14 residues pruned to eliminate duplicates Z: 13 15.634 2.039 0.479 0.772 0.833 0.667 CB 1.411 13 residues pruned to eliminate duplicates Z: 15 16.310 2.059 0.481 0.691 0.857 0.714 CB 1.401 15 residues pruned to eliminate duplicates Z: 17 9.738 1.803 0.431 0.527 0.750 0.438 N 1.226 17 residues pruned to eliminate duplicates Z: 18 13.428 1.889 0.497 0.706 0.765 0.471 CB 1.249 18 residues pruned to eliminate duplicates Z: 12 19.397 2.043 0.714 0.787 0.818 0.727 CB 1.586 12 residues pruned to eliminate duplicates Z: 11 15.476 2.080 0.611 0.671 0.800 0.400 CB 1.559 10 residues pruned to eliminate duplicates Z: 17 24.399 1.895 0.685 0.746 1.000 0.750 CB 1.533 17 residues pruned to eliminate duplicates Z: 16 12.139 2.037 0.306 0.668 0.733 0.400 CB 1.375 16 residues pruned to eliminate duplicates Z: 14 7.432 1.789 0.277 0.315 0.846 0.462 CB 1.308 14 residues pruned to eliminate duplicates Z: 6 6.026 1.857 0.504 0.417 0.800 0.400 CB 1.316 6 residues pruned to eliminate duplicates Z: 7 7.693 1.939 0.213 0.525 0.833 0.333 O 1.564 7 residues pruned to eliminate duplicates Z: 7 6.719 1.501 0.834 0.546 1.000 0.667 O 0.953 7 residues pruned to eliminate duplicates Z: 14 10.045 1.919 0.410 0.323 0.923 0.462 CB 1.355 11 residues pruned to eliminate duplicates 202 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 7 D: 14 E: 10 F: 12 G: 8 H: 17 I: 9 J: 14 K: 15 L: 21 M: 13 N: 38 O: 8 CC for partial structure against native data = 19.13 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.614, Connect. = 0.607 for dens.mod. cycle 1 = 0.300, Contrast = 0.721, Connect. = 0.644 for dens.mod. cycle 2 = 0.300, Contrast = 0.791, Connect. = 0.681 for dens.mod. cycle 3 = 0.300, Contrast = 0.794, Connect. = 0.688 for dens.mod. cycle 4 = 0.300, Contrast = 0.796, Connect. = 0.692 for dens.mod. cycle 5 = 0.300, Contrast = 0.795, Connect. = 0.696 for dens.mod. cycle 6 = 0.300, Contrast = 0.792, Connect. = 0.698 for dens.mod. cycle 7 = 0.300, Contrast = 0.789, Connect. = 0.701 for dens.mod. cycle 8 = 0.300, Contrast = 0.786, Connect. = 0.702 for dens.mod. cycle 9 = 0.300, Contrast = 0.783, Connect. = 0.704 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1564 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 325 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 2.886 1.957 0.133 0.291 0.800 0.600 CB 0.919 B: 7 2.849 1.851 0.293 0.371 0.500 0.333 CB 1.116 C: 13 23.892 2.266 0.361 0.877 1.000 0.917 CB 1.624 D: 14 17.589 2.214 0.214 0.868 0.923 0.923 CB 1.437 14 residues pruned to eliminate duplicates E: 13 16.505 1.881 0.638 0.750 1.000 0.750 CB 1.238 F: 12 21.767 2.218 0.340 0.915 1.000 0.909 CB 1.560 12 residues pruned to eliminate duplicates G: 8 10.912 1.908 0.325 0.899 1.000 1.000 CB 1.166 H: 13 14.805 1.940 0.275 0.864 1.000 0.750 CB 1.267 I: 10 12.830 1.918 0.265 0.727 1.000 1.000 CB 1.436 J: 12 10.713 2.213 0.482 0.890 0.909 0.909 CB 0.779 K: 7 10.530 2.219 0.090 0.867 1.000 0.833 CB 1.300 L: 7 3.824 1.527 0.431 0.599 0.667 0.500 N 0.975 M: 14 10.321 1.858 0.265 0.419 1.000 0.462 CB 1.325 N: 8 6.825 1.762 0.699 0.739 0.571 0.286 CB 1.216 8 residues pruned to eliminate duplicates O: 8 9.996 1.715 0.305 0.839 1.000 0.857 CB 1.262 7 residues pruned to eliminate duplicates P: 10 8.274 1.918 0.492 0.802 0.889 0.778 CB 0.832 8 residues pruned to eliminate duplicates Q: 13 15.474 2.131 0.148 0.904 1.000 1.000 CB 1.300 13 residues pruned to eliminate duplicates R: 6 3.406 1.801 0.610 0.344 1.000 0.600 CB 0.622 S: 15 12.155 1.952 0.215 0.464 1.000 0.714 CB 1.421 10 residues pruned to eliminate duplicates T: 12 11.712 1.918 0.293 0.821 0.909 0.909 CB 1.186 U: 11 6.277 1.803 0.212 0.560 0.900 0.500 CB 0.952 V: 8 11.781 1.889 0.318 0.897 1.000 0.857 CB 1.280 8 residues pruned to eliminate duplicates W: 6 4.728 2.181 -0.281 0.769 1.000 0.800 CB 1.062 6 residues pruned to eliminate duplicates X: 23 10.447 1.797 0.348 0.343 0.773 0.318 CB 1.412 18 residues pruned to eliminate duplicates 6 1.701 1.516 -0.082 0.404 1.000 0.400 CB 0.604 ? Y: 9 2.008 1.582 0.071 0.394 0.875 0.375 CB 0.535 Z: 10 8.648 1.787 0.216 0.710 0.889 0.778 CB 1.233 10 residues pruned to eliminate duplicates Z: 16 7.505 1.702 0.590 0.364 0.667 0.333 N 1.243 Z: 6 5.016 1.989 0.212 0.695 0.800 0.600 CB 0.973 6 residues pruned to eliminate duplicates Z: 12 5.613 1.686 0.267 0.337 0.909 0.636 CB 1.041 10 residues pruned to eliminate duplicates Z: 7 4.741 1.840 0.460 0.338 0.833 0.333 CB 1.031 16 residues pruned to eliminate duplicates Z: 6 3.113 1.711 0.440 0.251 0.600 0.400 N 1.254 Z: 6 4.981 1.684 0.147 0.516 1.000 0.600 CB 1.136 6 1.708 1.557 0.156 0.384 0.600 0.600 CB 0.800 ? Z: 8 10.739 1.646 0.971 0.562 0.857 0.286 N 1.375 Z: 13 22.377 2.069 0.399 0.910 1.000 0.917 CB 1.582 13 residues pruned to eliminate duplicates Z: 14 19.474 2.181 0.371 0.803 0.923 0.615 CB 1.502 14 residues pruned to eliminate duplicates Z: 14 4.557 1.725 0.310 0.235 0.615 0.385 CB 1.235 14 residues pruned to eliminate duplicates 7 1.607 1.570 0.442 0.247 0.500 0.333 CB 0.776 ? Z: 12 5.846 1.752 0.129 0.303 0.818 0.545 N 1.357 Z: 7 3.710 1.428 0.285 0.560 0.667 0.333 CB 1.169 Z: 6 8.829 1.787 0.565 0.643 0.800 0.800 N 1.544 6 residues pruned to eliminate duplicates Z: 9 9.675 1.961 0.402 0.903 1.000 0.875 CB 0.887 Z: 13 5.353 1.576 0.240 0.337 0.917 0.583 CB 1.031 Z: 8 6.827 1.727 0.526 0.758 0.571 0.571 CB 1.362 Z: 12 5.585 1.870 0.173 0.498 0.818 0.636 CB 0.940 Z: 8 5.456 1.790 0.575 0.447 0.571 0.286 CB 1.352 Z: 6 3.060 1.626 0.493 0.414 0.800 0.600 N 0.771 Z: 10 2.914 1.876 0.163 0.056 0.667 0.222 CB 1.202 Z: 10 9.179 1.911 0.362 0.434 0.889 0.556 CB 1.416 10 residues pruned to eliminate duplicates Z: 20 8.031 1.689 0.314 0.393 0.789 0.211 N 1.178 18 residues pruned to eliminate duplicates Z: 18 8.358 1.844 0.285 0.402 0.765 0.529 CB 1.240 18 residues pruned to eliminate duplicates Z: 14 12.540 1.842 0.547 0.626 0.923 0.769 CB 1.174 9 residues pruned to eliminate duplicates Z: 9 8.367 1.850 0.958 0.738 0.750 0.500 N 0.879 9 residues pruned to eliminate duplicates Z: 16 7.262 1.880 0.465 0.533 0.933 0.533 CB 0.706 16 residues pruned to eliminate duplicates Z: 10 4.334 1.681 0.644 0.278 0.667 0.222 CB 1.007 Z: 7 2.791 1.581 0.118 0.556 0.833 0.500 CB 0.732 Z: 6 3.850 1.660 0.363 0.315 0.800 0.600 O 1.167 Z: 14 18.749 2.174 0.116 0.904 1.000 1.000 CB 1.526 14 residues pruned to eliminate duplicates Z: 6 6.358 1.894 0.364 0.700 0.800 0.600 CB 1.146 6 residues pruned to eliminate duplicates Z: 8 3.932 1.776 0.080 0.339 0.714 0.143 CB 1.293 Z: 6 6.144 1.385 0.760 0.745 1.000 0.800 O 0.905 Z: 10 14.252 1.869 0.491 0.829 1.000 0.778 CB 1.284 10 residues pruned to eliminate duplicates Z: 9 3.881 1.770 0.551 0.200 0.500 0.250 N 1.427 Z: 8 5.345 1.666 0.572 0.322 0.714 0.429 CB 1.314 Z: 15 11.015 1.835 0.765 0.712 0.786 0.643 CB 0.955 15 residues pruned to eliminate duplicates Z: 12 18.080 1.913 0.916 0.868 1.000 0.455 CB 1.087 12 residues pruned to eliminate duplicates 6 1.989 1.401 0.295 0.544 0.800 0.600 CB 0.587 ? Z: 11 10.120 1.930 0.099 0.546 1.000 0.500 CB 1.443 11 residues pruned to eliminate duplicates Z: 6 4.054 2.013 0.514 0.399 0.600 0.400 CB 1.103 6 residues pruned to eliminate duplicates Z: 8 6.962 1.545 0.198 0.812 1.000 0.857 N 1.084 Z: 8 3.015 1.363 -0.048 0.613 0.857 0.429 CB 0.921 Z: 7 3.424 1.515 0.227 0.485 0.667 0.500 CB 1.145 Z: 9 2.329 1.447 -0.048 0.190 0.750 0.250 CB 1.155 Z: 8 13.002 2.007 0.459 0.602 1.000 0.714 CB 1.523 8 residues pruned to eliminate duplicates Z: 6 2.808 1.382 0.517 0.764 1.000 0.800 CB 0.474 Z: 7 2.486 1.611 0.024 0.387 0.667 0.500 CB 1.041 Z: 6 2.588 1.565 0.519 0.294 0.600 0.400 O 1.023 Z: 17 4.264 1.452 0.666 0.206 0.750 0.312 CB 0.832 Z: 6 3.208 1.771 0.346 0.134 0.800 0.400 N 1.186 Z: 13 10.517 1.886 0.169 0.538 0.917 0.583 N 1.447 13 residues pruned to eliminate duplicates Z: 9 6.547 1.754 0.608 0.371 0.625 0.250 N 1.508 Z: 8 2.644 1.653 0.024 0.141 0.714 0.286 CB 1.289 Z: 7 5.696 1.673 -0.056 0.675 1.000 0.833 N 1.253 Z: 7 3.960 1.516 0.701 0.278 0.667 0.333 O 1.210 Z: 7 3.141 1.371 0.249 0.259 0.833 0.333 CB 1.183 Z: 15 6.626 1.643 0.727 0.476 0.714 0.500 CB 0.895 9 residues pruned to eliminate duplicates Z: 10 6.333 1.665 0.369 0.303 1.000 0.556 CB 1.153 13 residues pruned to eliminate duplicates Z: 6 2.735 1.471 0.273 0.473 0.600 0.400 N 1.118 Z: 7 2.579 1.439 0.442 0.355 0.667 0.167 N 0.891 Z: 6 2.536 1.269 0.466 0.404 1.000 0.600 CB 0.675 Z: 7 2.021 1.637 -0.008 0.238 0.833 0.500 CB 0.827 Z: 25 15.140 1.953 0.408 0.505 0.917 0.458 CB 1.220 30 residues pruned to eliminate duplicates Z: 9 11.800 1.800 0.274 0.859 1.000 0.875 CB 1.338 9 residues pruned to eliminate duplicates Z: 14 13.110 1.958 0.422 0.596 0.923 0.692 CB 1.291 12 residues pruned to eliminate duplicates Z: 11 10.946 2.095 0.472 0.791 0.900 0.700 CB 0.966 11 residues pruned to eliminate duplicates Z: 8 2.233 1.851 -0.079 0.286 0.571 0.143 CB 1.103 8 residues pruned to eliminate duplicates Z: 14 16.208 1.872 0.615 0.736 0.846 0.615 CB 1.421 12 residues pruned to eliminate duplicates Z: 11 5.045 1.860 0.408 0.635 0.500 0.500 CB 1.073 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.198 1.738 0.521 0.285 1.000 0.200 CB 1.121 Z: 6 7.345 1.616 0.416 0.689 1.000 0.800 N 1.207 6 residues pruned to eliminate duplicates Z: 14 6.760 1.858 0.167 0.236 0.846 0.231 CB 1.387 14 residues pruned to eliminate duplicates Z: 14 8.911 1.877 0.301 0.345 0.923 0.462 CB 1.297 14 residues pruned to eliminate duplicates Z: 7 4.255 1.837 0.001 0.600 0.833 0.333 CB 1.031 7 residues pruned to eliminate duplicates Z: 14 8.617 1.855 0.332 0.335 0.923 0.538 CB 1.254 14 residues pruned to eliminate duplicates Z: 14 6.903 1.840 0.313 0.291 0.846 0.615 CB 1.184 14 residues pruned to eliminate duplicates Z: 14 7.903 1.865 0.352 0.300 0.846 0.615 CB 1.285 14 residues pruned to eliminate duplicates Z: 10 8.959 1.870 0.468 0.437 0.889 0.333 N 1.306 10 residues pruned to eliminate duplicates Z: 6 5.412 1.545 0.723 0.507 1.000 0.200 N 0.903 5 residues pruned to eliminate duplicates Z: 6 2.744 1.735 0.231 0.246 0.600 0.200 CB 1.284 Z: 8 3.445 1.367 0.561 0.509 0.857 0.571 CB 0.705 8 residues pruned to eliminate duplicates Z: 7 4.333 1.457 0.801 0.401 0.667 0.500 N 1.122 Z: 10 13.150 1.792 0.458 0.867 0.889 0.667 CB 1.381 9 residues pruned to eliminate duplicates Z: 10 15.659 1.843 0.427 0.847 1.000 0.778 CB 1.473 10 residues pruned to eliminate duplicates Z: 7 13.318 1.896 0.425 0.872 1.000 1.000 N 1.466 7 residues pruned to eliminate duplicates Z: 10 7.054 1.746 0.415 0.621 0.667 0.667 CB 1.273 10 residues pruned to eliminate duplicates Z: 8 10.912 1.903 0.213 0.743 1.000 0.571 CB 1.437 8 residues pruned to eliminate duplicates Z: 7 11.583 1.933 0.219 0.874 1.000 1.000 CB 1.461 7 residues pruned to eliminate duplicates Z: 14 7.350 1.994 0.001 0.376 0.769 0.538 CB 1.515 14 residues pruned to eliminate duplicates Z: 14 7.733 1.975 0.138 0.329 0.769 0.385 CB 1.497 14 residues pruned to eliminate duplicates Z: 12 8.947 2.032 0.140 0.551 0.909 0.636 CB 1.219 12 residues pruned to eliminate duplicates Z: 16 9.353 1.906 0.163 0.348 0.867 0.400 N 1.483 16 residues pruned to eliminate duplicates Z: 15 10.786 2.035 0.098 0.422 0.857 0.571 CB 1.631 15 residues pruned to eliminate duplicates Z: 12 13.680 2.090 0.279 0.534 0.909 0.636 CB 1.641 12 residues pruned to eliminate duplicates Z: 11 12.792 2.124 0.292 0.625 0.900 0.600 CB 1.455 11 residues pruned to eliminate duplicates Z: 11 11.232 2.117 0.282 0.597 0.900 0.600 CB 1.325 11 residues pruned to eliminate duplicates Z: 9 13.992 2.068 0.634 0.657 1.000 1.000 CB 1.265 9 residues pruned to eliminate duplicates Z: 11 10.772 2.079 0.318 0.487 0.900 0.500 CB 1.399 11 residues pruned to eliminate duplicates Z: 12 10.815 2.036 0.093 0.493 0.909 0.455 N 1.623 12 residues pruned to eliminate duplicates Z: 25 14.536 1.943 0.349 0.456 0.875 0.500 CB 1.354 25 residues pruned to eliminate duplicates Z: 15 10.764 1.949 0.169 0.400 0.929 0.571 CB 1.510 15 residues pruned to eliminate duplicates Z: 29 18.005 1.990 0.530 0.541 0.821 0.536 CB 1.308 29 residues pruned to eliminate duplicates Z: 6 4.068 1.294 0.773 0.584 1.000 0.800 N 0.732 4 residues pruned to eliminate duplicates Z: 10 10.393 1.677 0.447 0.778 0.778 0.556 CB 1.437 8 residues pruned to eliminate duplicates Z: 8 12.575 1.925 0.293 0.725 1.000 0.857 O 1.559 9 residues pruned to eliminate duplicates Z: 12 8.572 1.546 0.207 0.774 0.818 0.636 O 1.328 12 residues pruned to eliminate duplicates Z: 10 10.565 1.888 0.378 0.476 0.889 0.444 CB 1.560 10 residues pruned to eliminate duplicates Z: 11 9.984 1.893 0.262 0.503 0.900 0.700 CB 1.463 9 residues pruned to eliminate duplicates Z: 8 9.732 1.590 0.792 0.742 0.857 0.714 O 1.213 8 residues pruned to eliminate duplicates Z: 8 3.780 1.623 0.544 0.386 0.571 0.571 CB 1.126 8 residues pruned to eliminate duplicates Z: 11 9.551 1.668 0.682 0.678 0.800 0.700 CB 1.142 9 residues pruned to eliminate duplicates Z: 9 14.399 1.708 0.734 0.819 1.000 0.875 O 1.304 9 residues pruned to eliminate duplicates Z: 11 5.809 1.598 0.459 0.536 0.700 0.700 CB 1.087 18 residues pruned to eliminate duplicates Z: 9 6.460 1.615 0.392 0.696 0.875 0.750 O 0.971 9 residues pruned to eliminate duplicates Z: 11 8.592 1.789 0.524 0.492 0.800 0.500 CB 1.255 11 residues pruned to eliminate duplicates Z: 8 4.760 1.754 0.275 0.268 0.857 0.571 CB 1.223 7 residues pruned to eliminate duplicates Z: 7 6.085 1.779 0.440 0.521 0.833 0.500 O 1.140 7 residues pruned to eliminate duplicates Z: 11 3.358 1.816 0.191 0.160 0.600 0.300 CB 1.239 11 residues pruned to eliminate duplicates Z: 18 5.164 1.760 -0.022 0.222 0.824 0.471 CB 1.224 15 residues pruned to eliminate duplicates Z: 7 8.359 1.807 0.319 0.755 1.000 0.333 CB 1.141 Z: 7 7.925 1.759 0.382 0.580 1.000 0.167 CB 1.232 8 residues pruned to eliminate duplicates Z: 14 23.310 2.177 0.541 0.886 0.923 0.846 CB 1.507 14 residues pruned to eliminate duplicates Z: 11 14.024 2.123 0.428 0.631 0.800 0.800 CB 1.616 11 residues pruned to eliminate duplicates Z: 10 9.727 2.223 0.580 0.654 0.556 0.556 N 1.439 10 residues pruned to eliminate duplicates Z: 11 19.134 2.194 0.377 0.795 0.900 0.600 CB 1.719 11 residues pruned to eliminate duplicates Z: 10 15.744 2.187 0.404 0.675 0.889 0.667 N 1.637 10 residues pruned to eliminate duplicates Z: 19 15.420 2.086 0.373 0.608 0.833 0.556 CB 1.374 19 residues pruned to eliminate duplicates Z: 22 15.179 1.883 0.550 0.537 0.857 0.619 CB 1.277 22 residues pruned to eliminate duplicates Z: 25 16.329 1.967 0.453 0.511 0.875 0.625 CB 1.318 16 residues pruned to eliminate duplicates Z: 13 25.737 2.159 0.739 0.893 1.000 0.833 CB 1.421 22 residues pruned to eliminate duplicates Z: 14 19.400 2.160 0.307 0.817 0.923 0.692 CB 1.568 14 residues pruned to eliminate duplicates Z: 23 21.031 2.131 0.461 0.502 0.909 0.636 CB 1.581 23 residues pruned to eliminate duplicates Z: 15 18.776 2.122 0.422 0.805 0.929 0.786 CB 1.372 15 residues pruned to eliminate duplicates Z: 21 12.230 1.950 0.290 0.417 0.900 0.500 CB 1.316 21 residues pruned to eliminate duplicates Z: 24 19.096 2.105 0.560 0.515 0.826 0.522 CB 1.446 24 residues pruned to eliminate duplicates Z: 9 6.023 2.006 0.419 0.306 0.750 0.375 CB 1.238 7 residues pruned to eliminate duplicates Z: 6 4.786 1.787 0.076 0.412 1.000 0.800 N 1.221 6 residues pruned to eliminate duplicates Z: 13 21.165 1.984 0.466 0.861 1.000 0.750 O 1.543 13 residues pruned to eliminate duplicates Z: 20 23.150 2.046 0.610 0.621 0.895 0.579 CB 1.608 13 residues pruned to eliminate duplicates Z: 9 16.905 1.921 0.790 0.808 0.875 0.625 O 1.519 9 residues pruned to eliminate duplicates Z: 13 17.145 1.956 0.417 0.781 0.917 0.917 CB 1.521 13 residues pruned to eliminate duplicates Z: 15 6.268 1.836 0.513 0.363 0.500 0.286 CB 1.398 23 residues pruned to eliminate duplicates Z: 14 12.742 1.844 0.404 0.657 0.923 0.462 CB 1.278 10 residues pruned to eliminate duplicates Z: 11 17.113 1.961 0.430 0.818 1.000 0.400 CB 1.463 15 residues pruned to eliminate duplicates Z: 12 21.644 2.052 0.358 0.861 1.000 0.818 O 1.721 12 residues pruned to eliminate duplicates Z: 14 19.661 1.963 0.515 0.793 0.923 0.615 CB 1.536 14 residues pruned to eliminate duplicates Z: 11 20.795 2.045 0.461 0.849 1.000 0.800 CB 1.632 11 residues pruned to eliminate duplicates Z: 18 15.260 2.087 0.120 0.678 0.882 0.706 CB 1.523 18 residues pruned to eliminate duplicates Z: 14 4.712 1.658 0.374 0.377 0.692 0.308 N 0.945 Z: 10 6.809 1.749 0.569 0.776 0.889 0.556 CB 0.729 16 residues pruned to eliminate duplicates Z: 13 7.542 1.832 0.108 0.747 0.833 0.750 CB 1.032 13 residues pruned to eliminate duplicates Z: 15 6.943 1.799 0.392 0.506 0.929 0.357 CB 0.794 Z: 11 10.978 1.895 0.215 0.773 0.900 0.800 CB 1.316 26 residues pruned to eliminate duplicates Z: 14 10.426 1.871 0.686 0.489 0.769 0.538 CB 1.204 14 residues pruned to eliminate duplicates Z: 12 7.519 1.890 0.435 0.541 0.636 0.364 CB 1.262 12 residues pruned to eliminate duplicates Z: 13 9.449 1.976 0.364 0.428 0.750 0.583 CB 1.455 13 residues pruned to eliminate duplicates Z: 14 9.510 1.928 0.390 0.577 0.692 0.385 CB 1.321 14 residues pruned to eliminate duplicates Z: 13 10.063 1.963 0.217 0.601 0.833 0.583 CB 1.326 13 residues pruned to eliminate duplicates Z: 13 11.107 2.038 0.178 0.700 0.833 0.583 CB 1.335 13 residues pruned to eliminate duplicates Z: 31 14.130 1.923 0.464 0.472 0.733 0.333 CB 1.285 53 residues pruned to eliminate duplicates Z: 14 11.065 1.936 0.563 0.656 0.615 0.308 CB 1.425 14 residues pruned to eliminate duplicates Z: 30 15.925 1.854 0.551 0.507 0.759 0.310 CB 1.347 30 residues pruned to eliminate duplicates Z: 26 13.645 1.871 0.407 0.420 0.840 0.320 CB 1.341 26 residues pruned to eliminate duplicates Z: 22 8.879 1.728 0.475 0.418 0.667 0.286 N 1.242 22 residues pruned to eliminate duplicates Z: 17 5.400 1.645 0.371 0.292 0.750 0.312 O 1.007 17 residues pruned to eliminate duplicates Z: 18 6.956 1.793 0.241 0.319 0.765 0.353 N 1.210 Z: 12 11.653 2.114 0.276 0.668 0.909 0.545 CB 1.226 13 residues pruned to eliminate duplicates Z: 10 8.724 2.094 0.299 0.662 0.778 0.556 CB 1.183 10 residues pruned to eliminate duplicates Z: 12 8.767 2.103 0.314 0.450 0.636 0.273 CB 1.583 30 residues pruned to eliminate duplicates Z: 16 14.134 2.022 0.505 0.420 0.867 0.467 N 1.504 16 residues pruned to eliminate duplicates Z: 14 14.441 2.007 0.401 0.609 0.923 0.615 CB 1.391 14 residues pruned to eliminate duplicates Z: 8 12.118 1.973 0.559 0.661 0.857 0.571 N 1.497 8 residues pruned to eliminate duplicates Z: 27 22.236 1.919 0.616 0.652 0.885 0.577 N 1.380 27 residues pruned to eliminate duplicates Z: 14 18.794 2.010 0.381 0.892 1.000 0.923 CB 1.350 12 residues pruned to eliminate duplicates Z: 17 12.782 1.841 0.142 0.822 0.938 0.750 CB 1.226 17 residues pruned to eliminate duplicates Z: 6 3.348 1.772 0.149 0.110 0.800 0.400 CB 1.507 Z: 14 14.480 1.983 0.406 0.769 0.846 0.692 CB 1.342 20 residues pruned to eliminate duplicates Z: 6 3.609 1.906 0.029 0.431 0.600 0.200 CB 1.474 5 residues pruned to eliminate duplicates 205 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 10 D: 6 E: 15 F: 10 G: 8 H: 15 I: 11 J: 6 K: 14 L: 13 M: 20 N: 39 O: 13 P: 7 CC for partial structure against native data = 18.20 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.622, Connect. = 0.605 for dens.mod. cycle 1 = 0.300, Contrast = 0.727, Connect. = 0.635 for dens.mod. cycle 2 = 0.300, Contrast = 0.787, Connect. = 0.674 for dens.mod. cycle 3 = 0.300, Contrast = 0.788, Connect. = 0.681 for dens.mod. cycle 4 = 0.300, Contrast = 0.790, Connect. = 0.686 for dens.mod. cycle 5 = 0.300, Contrast = 0.789, Connect. = 0.690 for dens.mod. cycle 6 = 0.300, Contrast = 0.787, Connect. = 0.693 for dens.mod. cycle 7 = 0.300, Contrast = 0.784, Connect. = 0.697 for dens.mod. cycle 8 = 0.300, Contrast = 0.781, Connect. = 0.698 for dens.mod. cycle 9 = 0.300, Contrast = 0.779, Connect. = 0.701 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1587 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 323 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 14.286 2.045 0.434 0.906 1.000 0.909 CB 1.044 B: 13 9.754 2.091 0.158 0.875 1.000 0.833 CB 0.846 13 residues pruned to eliminate duplicates C: 14 27.290 2.158 0.560 0.845 1.000 0.615 CB 1.671 D: 11 18.642 2.323 0.140 0.883 1.000 0.900 CB 1.610 E: 11 5.719 1.916 0.007 0.341 0.900 0.400 CB 1.239 F: 14 11.667 1.839 0.342 0.573 0.923 0.769 CB 1.323 11 residues pruned to eliminate duplicates G: 7 10.173 1.915 0.034 0.898 1.000 1.000 CB 1.500 H: 6 7.576 2.041 0.580 0.297 0.800 0.600 CB 1.647 I: 12 24.776 2.204 0.556 0.844 1.000 0.909 CB 1.620 11 residues pruned to eliminate duplicates J: 14 5.427 2.006 0.712 0.252 0.538 0.308 CB 1.083 K: 6 3.286 1.852 0.062 0.335 0.800 0.400 N 1.119 L: 14 24.385 2.163 0.329 0.908 1.000 1.000 CB 1.671 13 residues pruned to eliminate duplicates M: 10 3.407 1.986 0.070 0.216 0.556 0.444 CB 1.343 10 residues pruned to eliminate duplicates N: 10 6.692 1.862 0.534 0.372 0.667 0.444 N 1.344 O: 6 2.081 1.811 -0.025 0.368 0.800 0.400 CB 0.759 P: 9 4.705 1.930 -0.016 0.446 0.750 0.500 O 1.234 9 residues pruned to eliminate duplicates Q: 8 8.344 1.725 0.204 0.820 0.857 0.714 N 1.342 7 residues pruned to eliminate duplicates R: 6 2.452 1.818 -0.135 0.577 0.600 0.600 CB 1.078 S: 6 5.050 1.775 0.605 0.803 1.000 1.000 CB 0.608 T: 8 8.358 1.772 0.293 0.564 0.857 0.429 CB 1.511 U: 6 3.091 1.881 -0.198 0.414 0.800 0.400 CB 1.253 V: 11 5.013 1.644 0.144 0.317 0.900 0.700 CB 1.146 W: 16 8.017 1.813 0.399 0.417 0.867 0.667 CB 1.028 15 residues pruned to eliminate duplicates X: 14 10.666 2.081 0.332 0.821 0.923 0.692 CB 0.876 6 residues pruned to eliminate duplicates Y: 6 2.904 1.171 -0.047 0.700 1.000 0.800 O 0.969 Z: 9 13.653 1.856 0.343 0.873 1.000 0.875 CB 1.410 Z: 17 6.333 1.852 0.347 0.235 0.750 0.312 CB 1.152 6 residues pruned to eliminate duplicates Z: 7 9.814 1.951 0.821 0.393 0.833 0.667 O 1.515 Z: 7 3.591 1.414 1.017 0.211 0.667 0.500 O 1.085 Z: 16 13.331 1.803 0.440 0.687 0.933 0.733 CB 1.197 16 residues pruned to eliminate duplicates Z: 6 5.360 1.940 0.265 0.649 0.800 0.600 CB 1.063 Z: 12 8.883 2.065 0.448 0.798 0.909 0.727 CB 0.759 12 residues pruned to eliminate duplicates Z: 10 3.837 1.775 0.323 0.296 0.667 0.222 CB 1.026 10 residues pruned to eliminate duplicates Z: 8 3.236 1.634 -0.029 0.298 0.857 0.429 CB 1.127 8 residues pruned to eliminate duplicates Z: 12 19.035 2.108 0.361 0.871 0.909 0.727 CB 1.606 11 residues pruned to eliminate duplicates Z: 9 15.172 2.133 0.433 0.832 1.000 0.750 CB 1.317 9 residues pruned to eliminate duplicates Z: 10 7.155 1.719 -0.023 0.759 0.778 0.667 O 1.450 9 residues pruned to eliminate duplicates Z: 13 17.897 2.132 0.431 0.853 0.917 0.750 CB 1.365 13 residues pruned to eliminate duplicates Z: 6 2.860 1.684 0.280 0.540 1.000 0.600 CB 0.570 5 residues pruned to eliminate duplicates Z: 11 12.851 1.924 0.482 0.714 0.900 0.500 CB 1.304 8 residues pruned to eliminate duplicates Z: 6 5.143 1.719 0.737 0.379 0.600 0.400 N 1.461 Z: 11 4.077 1.574 0.465 0.309 0.600 0.300 O 1.151 Z: 10 2.644 1.603 -0.037 0.265 0.667 0.556 O 1.119 Z: 6 3.726 1.839 0.011 0.401 0.800 0.400 N 1.244 Z: 10 4.120 1.592 0.277 0.363 0.667 0.556 O 1.174 Z: 7 4.338 1.703 -0.088 0.467 0.833 0.667 CB 1.414 7 1.505 1.562 -0.017 0.474 0.667 0.500 CB 0.617 ? Z: 9 17.164 2.022 0.412 0.818 1.000 0.500 N 1.613 24 residues pruned to eliminate duplicates Z: 8 6.489 1.755 0.222 0.378 1.000 0.714 CB 1.303 Z: 14 15.650 1.956 0.356 0.793 0.846 0.769 O 1.495 14 residues pruned to eliminate duplicates Z: 13 19.378 2.138 0.578 0.826 0.917 0.750 CB 1.364 13 residues pruned to eliminate duplicates Z: 12 5.656 1.549 0.915 0.515 0.727 0.455 CB 0.779 Z: 12 7.038 1.844 0.744 0.729 0.909 0.545 CB 0.591 12 residues pruned to eliminate duplicates Z: 7 4.071 1.596 0.188 0.466 0.833 0.833 CB 1.089 7 residues pruned to eliminate duplicates Z: 10 7.763 1.806 0.498 0.456 0.667 0.333 CB 1.500 Z: 10 18.200 2.185 0.299 0.879 1.000 0.889 CB 1.550 10 residues pruned to eliminate duplicates Z: 8 5.340 1.421 0.372 0.511 0.857 0.857 O 1.195 Z: 7 10.250 1.957 0.139 0.635 1.000 0.833 N 1.654 7 residues pruned to eliminate duplicates Z: 13 10.251 1.815 0.342 0.796 0.750 0.250 CB 1.249 11 residues pruned to eliminate duplicates Z: 7 3.800 1.482 0.296 0.379 0.833 0.667 CB 1.103 Z: 14 8.377 1.958 -0.060 0.607 0.769 0.538 CB 1.483 14 residues pruned to eliminate duplicates Z: 20 10.008 1.975 0.168 0.544 0.789 0.579 CB 1.208 19 residues pruned to eliminate duplicates Z: 7 3.541 1.917 0.172 0.814 1.000 0.667 CB 0.490 Z: 9 5.832 1.881 0.126 0.210 1.000 0.625 CB 1.372 Z: 7 5.090 1.593 0.865 0.381 0.667 0.333 N 1.191 8 residues pruned to eliminate duplicates 6 1.549 1.459 0.684 0.100 0.600 0.600 O 0.783 ? Z: 15 3.959 1.751 0.216 0.216 0.786 0.286 CB 0.883 6 1.097 1.515 0.448 0.403 0.400 0.400 CB 0.619 ? Z: 9 3.689 1.703 0.224 0.320 0.625 0.625 CB 1.221 7 1.481 1.322 0.306 0.329 0.667 0.333 CB 0.634 ? Z: 10 8.967 1.670 0.900 0.363 0.778 0.333 N 1.404 Z: 11 11.723 2.099 0.148 0.653 1.000 0.700 CB 1.334 11 residues pruned to eliminate duplicates Z: 10 3.529 1.509 0.757 0.162 0.667 0.222 N 1.005 Z: 6 7.633 1.675 0.563 0.584 0.800 0.800 C 1.503 Z: 9 5.669 1.575 0.315 0.482 0.750 0.500 CB 1.313 Z: 15 13.627 2.061 0.461 0.538 0.857 0.571 CB 1.359 15 residues pruned to eliminate duplicates 8 1.459 2.006 0.368 0.843 1.000 0.857 CB 0.150 ? 6 1.698 1.262 0.186 0.420 0.800 0.400 CB 0.690 ? 7 1.876 1.323 0.185 0.635 0.667 0.167 CB 0.646 ? Z: 11 3.270 1.567 0.236 0.239 0.700 0.400 CB 1.032 Z: 13 6.617 1.854 0.117 0.389 0.833 0.583 CB 1.244 4 residues pruned to eliminate duplicates Z: 12 13.742 2.099 0.573 0.905 1.000 0.818 CB 0.893 12 residues pruned to eliminate duplicates Z: 6 3.809 1.270 0.626 0.650 0.800 0.800 CB 0.897 Z: 7 3.704 1.476 0.386 0.278 0.833 0.333 N 1.140 Z: 8 3.345 1.514 0.492 0.356 0.714 0.571 O 0.916 Z: 8 4.661 1.448 0.560 0.681 0.714 0.429 O 0.924 Z: 9 8.537 1.826 0.453 0.289 1.000 0.375 CB 1.442 9 residues pruned to eliminate duplicates Z: 6 3.791 1.199 0.423 0.725 1.000 0.600 N 0.811 Z: 11 12.654 1.987 0.316 0.714 0.800 0.600 CB 1.576 10 residues pruned to eliminate duplicates Z: 10 3.931 1.485 0.878 0.218 0.556 0.222 O 1.177 Z: 6 2.770 1.435 0.181 0.479 0.800 0.600 C 0.933 Z: 7 3.127 1.679 0.167 0.425 0.667 0.333 CB 1.056 6 1.581 1.426 -0.007 0.291 0.600 0.400 O 1.052 ? Z: 10 5.338 1.688 0.503 0.190 0.778 0.444 O 1.307 Z: 9 7.033 1.475 0.600 0.660 0.875 0.375 CB 1.038 Z: 11 6.852 1.776 0.445 0.551 0.700 0.600 CB 1.147 6 residues pruned to eliminate duplicates Z: 10 3.963 1.556 0.327 0.271 0.778 0.333 N 1.067 Z: 6 5.495 1.785 0.652 0.464 0.800 0.600 N 1.081 Z: 7 5.278 1.627 0.367 0.539 0.833 0.500 CB 1.119 Z: 8 2.271 1.230 0.359 0.220 0.714 0.429 CB 0.998 Z: 12 3.095 1.849 0.092 0.226 0.545 0.273 CB 1.167 Z: 10 9.642 1.760 0.621 0.567 0.889 0.667 CB 1.187 7 residues pruned to eliminate duplicates Z: 6 2.131 1.281 0.333 0.282 0.800 0.600 CB 0.891 Z: 9 6.237 2.018 0.541 0.202 0.625 0.250 N 1.615 7 residues pruned to eliminate duplicates Z: 18 6.675 1.747 0.160 0.480 0.824 0.647 CB 0.990 15 residues pruned to eliminate duplicates Z: 12 9.790 1.900 0.251 0.447 0.909 0.545 CB 1.442 16 residues pruned to eliminate duplicates Z: 10 11.453 1.852 0.577 0.740 0.778 0.556 N 1.356 10 residues pruned to eliminate duplicates Z: 6 2.335 1.571 0.191 0.363 0.600 0.400 N 1.078 Z: 7 2.971 1.794 0.388 0.241 0.667 0.333 O 0.986 Z: 7 5.050 1.812 0.363 0.614 1.000 0.500 CB 0.749 Z: 7 2.910 1.467 -0.007 0.479 0.833 0.500 CB 1.000 Z: 6 2.750 1.291 0.200 0.438 1.000 0.600 N 0.847 Z: 7 5.502 1.325 0.783 0.565 0.833 0.500 N 1.072 8 1.963 1.219 0.436 0.368 0.857 0.429 CB 0.570 ? Using tripeptides from previous cycle as seeds Z: 11 3.890 1.519 0.352 0.669 0.700 0.300 CB 0.732 Z: 7 5.835 1.823 0.475 0.382 0.833 0.000 N 1.205 9 residues pruned to eliminate duplicates Z: 6 5.889 1.637 1.036 0.339 1.000 0.400 CB 0.942 7 residues pruned to eliminate duplicates Z: 6 3.694 1.533 0.502 0.315 1.000 0.200 CB 0.880 Z: 6 5.371 1.430 0.642 0.373 1.000 0.400 N 1.172 Z: 6 2.451 1.399 0.099 0.471 1.000 1.000 CB 0.735 Z: 7 8.587 1.596 0.806 0.533 0.833 0.500 O 1.413 8 residues pruned to eliminate duplicates Z: 6 8.336 1.613 0.881 0.574 0.800 0.600 O 1.430 6 residues pruned to eliminate duplicates Z: 6 5.077 1.620 0.295 0.328 1.000 0.800 N 1.307 11 residues pruned to eliminate duplicates Z: 7 5.090 1.672 0.631 0.352 0.833 0.667 N 1.074 Z: 6 4.014 1.540 0.743 0.403 0.800 0.600 CB 0.926 Z: 6 6.970 1.682 0.628 0.674 0.800 0.400 O 1.212 6 residues pruned to eliminate duplicates Z: 6 8.320 1.882 0.245 0.743 1.000 0.400 N 1.277 6 residues pruned to eliminate duplicates Z: 10 11.115 1.655 0.573 0.682 0.889 0.556 N 1.355 9 residues pruned to eliminate duplicates Z: 9 11.137 1.709 0.422 0.827 0.875 0.625 O 1.395 9 residues pruned to eliminate duplicates Z: 7 11.825 1.914 0.180 0.904 1.000 1.000 O 1.523 7 residues pruned to eliminate duplicates Z: 9 13.262 1.725 0.427 0.876 1.000 1.000 O 1.384 10 residues pruned to eliminate duplicates Z: 10 10.122 1.598 0.339 0.821 1.000 0.667 O 1.193 9 residues pruned to eliminate duplicates Z: 9 8.977 1.598 0.386 0.769 1.000 0.750 O 1.129 Z: 8 9.994 1.666 0.425 0.812 1.000 0.857 O 1.212 9 residues pruned to eliminate duplicates Z: 7 11.281 1.797 0.569 0.719 1.000 0.500 O 1.340 7 residues pruned to eliminate duplicates Z: 7 10.592 1.819 0.432 0.781 1.000 1.000 O 1.296 7 residues pruned to eliminate duplicates Z: 11 9.075 1.637 0.305 0.520 0.900 0.600 O 1.463 11 residues pruned to eliminate duplicates Z: 7 5.692 1.682 0.440 0.460 0.833 0.333 CB 1.200 7 residues pruned to eliminate duplicates Z: 8 3.294 1.395 0.610 0.746 0.714 0.714 O 0.623 8 residues pruned to eliminate duplicates Z: 10 6.213 1.526 0.411 0.547 0.889 0.667 CB 1.033 6 residues pruned to eliminate duplicates Z: 10 5.740 1.434 0.585 0.576 0.778 0.778 O 1.006 10 residues pruned to eliminate duplicates Z: 6 2.294 1.634 0.319 0.308 0.600 0.400 CB 0.982 Z: 7 3.638 1.515 0.232 0.383 0.833 0.500 O 1.082 7 residues pruned to eliminate duplicates Z: 6 2.270 1.550 0.197 0.319 0.800 0.800 O 0.836 Z: 6 5.831 1.845 0.348 0.468 1.000 0.200 CB 1.083 Z: 12 26.714 2.348 0.520 0.900 1.000 1.000 CB 1.612 12 residues pruned to eliminate duplicates Z: 13 28.340 2.217 0.900 0.833 0.917 0.833 CB 1.590 13 residues pruned to eliminate duplicates Z: 14 22.344 2.213 0.334 0.901 0.923 0.846 CB 1.622 14 residues pruned to eliminate duplicates Z: 13 24.958 2.114 0.510 0.887 1.000 0.833 N 1.627 13 residues pruned to eliminate duplicates Z: 13 22.241 2.211 0.524 0.846 0.917 0.917 CB 1.545 13 residues pruned to eliminate duplicates Z: 13 20.649 2.204 0.337 0.808 1.000 0.833 CB 1.546 13 residues pruned to eliminate duplicates Z: 14 20.150 2.063 0.733 0.769 1.000 0.385 CB 1.232 14 residues pruned to eliminate duplicates Z: 13 18.651 2.092 0.579 0.824 0.833 0.750 N 1.478 13 residues pruned to eliminate duplicates Z: 14 22.523 2.139 0.597 0.765 0.923 0.846 CB 1.566 13 residues pruned to eliminate duplicates Z: 13 20.152 2.107 0.730 0.763 0.917 0.583 CB 1.378 13 residues pruned to eliminate duplicates Z: 22 17.412 1.993 0.648 0.622 0.905 0.429 CB 1.139 14 residues pruned to eliminate duplicates Z: 14 14.216 2.093 0.456 0.673 0.769 0.615 CB 1.434 14 residues pruned to eliminate duplicates Z: 11 9.608 2.077 0.073 0.681 1.000 0.800 CB 1.154 11 residues pruned to eliminate duplicates Z: 16 9.613 1.855 0.215 0.461 0.733 0.267 CB 1.563 16 residues pruned to eliminate duplicates Z: 22 10.439 1.764 0.246 0.497 0.810 0.429 CB 1.284 22 residues pruned to eliminate duplicates Z: 11 13.041 2.049 0.328 0.629 1.000 0.600 CB 1.342 11 residues pruned to eliminate duplicates Z: 13 8.708 1.853 0.308 0.533 0.917 0.583 CB 1.095 13 residues pruned to eliminate duplicates Z: 25 13.422 1.968 0.413 0.426 0.792 0.542 CB 1.344 37 residues pruned to eliminate duplicates Z: 6 4.217 1.661 0.393 0.336 0.800 0.200 O 1.219 Z: 6 4.856 1.414 0.963 0.367 0.800 0.400 O 1.128 Z: 14 16.034 2.004 0.281 0.830 1.000 0.692 CB 1.303 13 residues pruned to eliminate duplicates Z: 8 4.614 1.427 0.039 0.714 0.857 0.286 N 1.130 7 residues pruned to eliminate duplicates Z: 13 23.056 1.902 0.642 0.861 1.000 0.750 CB 1.566 16 residues pruned to eliminate duplicates Z: 13 18.690 1.960 0.431 0.867 1.000 0.917 CB 1.407 21 residues pruned to eliminate duplicates Z: 18 11.929 1.946 0.217 0.562 0.824 0.647 O 1.397 17 residues pruned to eliminate duplicates Z: 13 13.705 1.959 0.338 0.852 0.750 0.750 CB 1.489 13 residues pruned to eliminate duplicates Z: 10 14.627 2.147 0.288 0.742 0.889 0.667 CB 1.597 9 residues pruned to eliminate duplicates Z: 8 15.847 2.057 0.516 0.853 1.000 0.857 CB 1.420 8 residues pruned to eliminate duplicates Z: 12 9.757 1.822 0.670 0.686 0.818 0.636 CB 0.997 12 residues pruned to eliminate duplicates Z: 12 13.879 1.988 0.444 0.800 0.909 0.636 CB 1.233 12 residues pruned to eliminate duplicates Z: 9 13.990 2.088 0.290 0.838 1.000 0.750 CB 1.372 9 residues pruned to eliminate duplicates Z: 11 16.288 2.030 0.576 0.788 0.900 0.600 CB 1.389 11 residues pruned to eliminate duplicates 7 1.517 1.497 0.538 0.306 0.333 0.167 CB 1.002 ? Z: 12 4.949 1.684 0.337 0.388 0.636 0.091 CB 1.173 Z: 9 6.893 1.969 0.221 0.768 0.750 0.375 CB 1.065 12 residues pruned to eliminate duplicates Z: 9 9.532 1.959 0.183 0.872 1.000 0.625 CB 1.060 8 residues pruned to eliminate duplicates Z: 12 13.569 1.722 0.394 0.874 1.000 0.727 O 1.240 27 residues pruned to eliminate duplicates Z: 8 7.566 1.996 0.287 0.768 0.714 0.571 CB 1.230 8 residues pruned to eliminate duplicates Z: 6 10.196 2.143 0.309 0.844 1.000 1.000 CB 1.210 7 residues pruned to eliminate duplicates Z: 9 7.696 1.963 0.188 0.836 0.750 0.750 CB 1.163 9 residues pruned to eliminate duplicates Z: 15 7.146 1.845 0.302 0.622 0.643 0.500 CB 1.102 15 residues pruned to eliminate duplicates Z: 11 11.491 1.973 0.410 0.740 0.900 0.600 CB 1.171 11 residues pruned to eliminate duplicates Z: 9 9.905 1.956 0.355 0.840 0.875 0.875 CB 1.127 11 residues pruned to eliminate duplicates Z: 14 13.452 1.824 0.387 0.819 0.923 0.769 CB 1.211 10 residues pruned to eliminate duplicates Z: 13 8.709 1.860 0.516 0.654 0.750 0.583 CB 1.029 11 residues pruned to eliminate duplicates Z: 14 15.695 2.129 0.451 0.649 0.846 0.615 CB 1.449 14 residues pruned to eliminate duplicates Z: 14 17.662 2.157 0.251 0.658 1.000 0.385 CB 1.568 16 residues pruned to eliminate duplicates Z: 13 22.297 2.156 0.428 0.872 0.917 0.667 CB 1.662 13 residues pruned to eliminate duplicates Z: 17 11.921 2.070 0.248 0.555 0.750 0.625 N 1.458 17 residues pruned to eliminate duplicates Z: 14 16.980 2.229 0.571 0.597 0.846 0.538 CB 1.449 14 residues pruned to eliminate duplicates Z: 13 17.872 2.168 0.378 0.616 0.917 0.667 N 1.688 13 residues pruned to eliminate duplicates Z: 16 12.011 1.986 0.374 0.570 0.800 0.533 N 1.328 16 residues pruned to eliminate duplicates Z: 20 16.950 1.997 0.420 0.526 0.842 0.474 CB 1.587 20 residues pruned to eliminate duplicates Z: 16 20.990 2.180 0.536 0.585 0.933 0.600 CB 1.599 16 residues pruned to eliminate duplicates Z: 20 19.793 2.118 0.408 0.562 0.895 0.632 CB 1.603 22 residues pruned to eliminate duplicates Z: 15 24.437 2.122 0.483 0.841 0.929 0.857 CB 1.667 12 residues pruned to eliminate duplicates Z: 15 21.566 2.089 0.438 0.824 0.929 0.857 CB 1.560 15 residues pruned to eliminate duplicates Z: 17 21.511 2.136 0.363 0.747 0.938 0.812 CB 1.581 17 residues pruned to eliminate duplicates Z: 18 20.998 2.077 0.450 0.744 0.882 0.706 CB 1.540 18 residues pruned to eliminate duplicates Z: 10 5.764 1.931 0.344 0.274 0.889 0.333 CB 1.077 Z: 6 2.201 2.011 -0.116 0.530 0.600 0.200 CB 0.896 Z: 7 6.528 1.979 0.479 0.435 0.833 0.833 CB 1.168 7 residues pruned to eliminate duplicates Z: 12 4.382 1.916 0.265 0.265 0.818 0.545 CB 0.871 12 residues pruned to eliminate duplicates Z: 14 5.202 1.904 0.282 0.248 0.692 0.462 CB 1.141 14 residues pruned to eliminate duplicates Z: 10 3.932 1.629 0.247 0.182 0.778 0.444 N 1.217 180 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 9 D: 17 E: 6 F: 14 G: 6 H: 6 I: 9 J: 10 K: 12 L: 25 M: 15 N: 9 O: 24 CC for partial structure against native data = 18.78 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.582, Connect. = 0.597 for dens.mod. cycle 1 = 0.300, Contrast = 0.690, Connect. = 0.640 for dens.mod. cycle 2 = 0.300, Contrast = 0.766, Connect. = 0.678 for dens.mod. cycle 3 = 0.300, Contrast = 0.772, Connect. = 0.686 for dens.mod. cycle 4 = 0.300, Contrast = 0.776, Connect. = 0.691 for dens.mod. cycle 5 = 0.300, Contrast = 0.776, Connect. = 0.694 for dens.mod. cycle 6 = 0.300, Contrast = 0.774, Connect. = 0.697 for dens.mod. cycle 7 = 0.300, Contrast = 0.773, Connect. = 0.699 for dens.mod. cycle 8 = 0.300, Contrast = 0.770, Connect. = 0.701 for dens.mod. cycle 9 = 0.300, Contrast = 0.769, Connect. = 0.702 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1544 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 307 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 12.551 1.945 0.310 0.854 0.889 0.778 N 1.364 B: 14 23.469 2.009 0.545 0.913 1.000 0.769 N 1.484 10 residues pruned to eliminate duplicates C: 8 13.520 2.281 0.006 0.880 1.000 1.000 CB 1.614 8 residues pruned to eliminate duplicates D: 11 13.659 1.818 0.500 0.827 0.900 0.700 CB 1.326 E: 6 3.027 1.875 0.361 0.296 0.600 0.400 N 1.111 F: 12 4.658 2.030 0.222 0.256 0.636 0.545 CB 1.177 G: 14 22.820 2.039 0.519 0.847 1.000 0.846 CB 1.517 H: 11 11.061 2.090 0.614 0.906 1.000 1.000 CB 0.738 I: 6 3.734 1.869 0.396 0.538 0.800 0.600 CB 0.771 J: 6 3.429 1.925 0.188 0.293 0.600 0.600 O 1.411 K: 9 5.766 1.914 0.083 0.353 1.000 0.750 CB 1.153 L: 10 4.003 1.978 0.232 0.260 0.667 0.556 CB 1.081 9 residues pruned to eliminate duplicates M: 7 3.526 1.704 0.110 0.285 0.833 0.333 N 1.164 N: 9 8.691 2.132 0.459 0.909 0.875 0.875 CB 0.801 15 residues pruned to eliminate duplicates O: 9 12.114 2.236 0.346 0.820 0.875 0.875 CB 1.233 P: 7 18.435 2.355 0.454 0.791 1.000 1.000 CB 1.702 9 residues pruned to eliminate duplicates Q: 11 15.991 1.843 0.346 0.880 1.000 0.900 CB 1.477 11 residues pruned to eliminate duplicates R: 7 8.388 1.849 0.731 0.248 0.833 0.333 O 1.717 S: 7 2.134 1.772 0.269 0.407 0.833 0.833 CB 0.512 7 residues pruned to eliminate duplicates T: 11 17.915 1.870 0.377 0.913 1.000 1.000 CB 1.558 11 residues pruned to eliminate duplicates U: 8 5.906 1.682 0.234 0.457 1.000 0.714 CB 1.124 V: 11 6.667 1.723 0.317 0.327 0.900 0.800 CB 1.248 8 residues pruned to eliminate duplicates W: 10 9.909 2.119 0.026 0.786 0.889 0.667 CB 1.330 X: 12 13.828 2.084 0.364 0.691 1.000 0.545 CB 1.232 10 residues pruned to eliminate duplicates Y: 8 8.463 1.889 0.314 0.346 1.000 0.571 N 1.523 8 residues pruned to eliminate duplicates Z: 27 12.202 1.906 0.181 0.462 0.846 0.385 CB 1.306 27 residues pruned to eliminate duplicates Z: 9 9.227 1.808 0.787 0.879 1.000 0.750 CB 0.732 Z: 15 25.242 2.127 0.402 0.893 1.000 0.929 N 1.625 13 residues pruned to eliminate duplicates Z: 28 15.723 1.882 0.312 0.412 0.889 0.444 CB 1.511 13 residues pruned to eliminate duplicates Z: 18 11.010 1.917 0.331 0.450 0.882 0.588 CB 1.249 15 residues pruned to eliminate duplicates Z: 10 16.287 1.952 0.284 0.881 1.000 1.000 CB 1.568 10 residues pruned to eliminate duplicates Z: 8 6.019 1.848 0.203 0.751 1.000 0.714 CB 0.818 7 residues pruned to eliminate duplicates Z: 12 6.806 1.646 0.374 0.354 0.818 0.273 CB 1.298 Z: 10 3.392 1.387 0.286 0.361 0.889 0.556 CB 0.828 Z: 6 4.927 1.822 0.159 0.631 0.800 0.600 CB 1.154 7 residues pruned to eliminate duplicates Z: 7 2.377 1.870 0.141 0.345 0.500 0.333 CB 1.076 Z: 8 6.105 1.801 0.182 0.512 0.857 0.429 CB 1.250 Z: 6 3.318 1.671 0.055 0.449 0.800 0.400 CB 1.109 Z: 6 5.140 1.505 0.411 0.833 1.000 0.800 CB 0.813 Z: 10 7.029 1.886 0.870 0.424 0.667 0.444 CB 1.079 10 residues pruned to eliminate duplicates Z: 9 15.805 1.966 0.574 0.866 0.875 0.625 CB 1.511 9 residues pruned to eliminate duplicates Z: 14 6.455 1.757 0.298 0.432 0.692 0.462 CB 1.217 Z: 20 15.373 2.016 0.475 0.513 0.842 0.579 CB 1.390 16 residues pruned to eliminate duplicates Z: 6 4.224 1.566 0.639 0.616 0.800 0.600 CB 0.824 Z: 8 2.805 1.870 0.116 0.252 0.571 0.571 CB 1.182 8 residues pruned to eliminate duplicates Z: 18 12.892 2.043 0.302 0.474 0.824 0.529 CB 1.465 24 residues pruned to eliminate duplicates Z: 10 15.695 1.799 0.598 0.803 1.000 0.667 O 1.396 Z: 9 9.898 1.979 0.384 0.696 0.875 0.875 CB 1.221 12 residues pruned to eliminate duplicates Z: 12 12.222 2.004 0.259 0.563 1.000 0.636 CB 1.374 Z: 12 12.177 2.251 0.539 0.889 1.000 0.909 CB 0.763 Z: 8 10.591 2.026 0.261 0.706 0.857 0.429 CB 1.516 8 residues pruned to eliminate duplicates Z: 13 3.951 1.936 -0.012 0.235 0.750 0.333 CB 1.081 13 residues pruned to eliminate duplicates Z: 16 5.699 1.828 0.134 0.320 0.867 0.267 CB 1.000 13 residues pruned to eliminate duplicates Z: 6 4.849 1.534 0.328 0.537 1.000 0.600 N 1.027 Z: 9 6.787 1.765 0.448 0.266 1.000 0.750 CB 1.226 Z: 12 8.946 2.090 0.326 0.361 0.818 0.727 CB 1.382 12 residues pruned to eliminate duplicates Z: 13 11.732 1.983 0.367 0.618 0.833 0.583 CB 1.341 25 residues pruned to eliminate duplicates Z: 11 13.159 1.869 0.346 0.890 0.900 0.800 CB 1.321 11 residues pruned to eliminate duplicates Z: 7 5.888 1.714 0.526 0.822 0.833 0.667 CB 0.834 Z: 11 6.328 1.457 0.461 0.430 0.900 0.600 CB 1.123 Z: 10 8.124 1.934 0.173 0.392 1.000 0.556 CB 1.338 16 residues pruned to eliminate duplicates Z: 6 4.270 1.806 0.396 0.486 0.800 0.600 O 0.961 6 residues pruned to eliminate duplicates Z: 11 8.072 2.157 0.369 0.840 1.000 0.600 CB 0.645 11 residues pruned to eliminate duplicates Z: 8 4.056 1.557 0.437 0.355 0.714 0.429 O 1.122 Z: 14 4.253 1.866 0.097 0.178 0.692 0.538 CB 1.227 14 residues pruned to eliminate duplicates Z: 6 3.329 1.302 0.515 0.431 0.800 0.800 O 1.013 Z: 6 4.781 2.163 0.029 0.293 1.000 0.600 CB 1.211 6 residues pruned to eliminate duplicates Z: 9 9.423 2.195 0.052 0.905 1.000 0.875 CB 1.027 9 residues pruned to eliminate duplicates Z: 7 3.685 1.482 0.969 0.316 0.667 0.500 O 0.947 Z: 7 5.022 1.806 0.241 0.391 0.833 0.500 N 1.232 Z: 8 5.348 1.795 0.123 0.367 0.857 0.714 CB 1.349 Z: 8 9.578 1.707 0.528 0.762 1.000 0.714 CB 1.100 Z: 8 9.696 1.771 0.257 0.893 1.000 1.000 CB 1.182 8 residues pruned to eliminate duplicates Z: 6 12.743 1.970 0.647 0.784 1.000 1.000 N 1.368 6 residues pruned to eliminate duplicates Z: 14 8.871 1.756 0.408 0.498 0.846 0.538 N 1.179 Z: 15 10.030 1.928 0.257 0.409 0.857 0.357 CB 1.420 25 residues pruned to eliminate duplicates Z: 9 7.902 2.047 0.558 0.453 0.750 0.375 N 1.225 9 residues pruned to eliminate duplicates Z: 6 2.519 1.516 0.725 0.293 0.600 0.600 N 0.906 Z: 14 5.891 1.744 0.329 0.388 0.692 0.538 CB 1.146 14 residues pruned to eliminate duplicates Z: 6 9.692 1.877 0.228 0.838 1.000 0.800 O 1.406 6 residues pruned to eliminate duplicates Z: 6 2.470 1.759 -0.345 0.465 0.800 0.400 CB 1.243 6 1.151 1.790 -0.531 0.440 1.000 0.400 CB 0.653 ? Z: 10 7.416 1.802 0.325 0.656 0.778 0.667 CB 1.151 Z: 6 4.703 1.449 0.382 0.444 0.800 0.600 N 1.391 6 1.672 1.542 0.454 0.302 0.600 0.400 N 0.693 ? Z: 20 6.403 1.634 0.596 0.245 0.632 0.368 N 1.198 Z: 13 8.647 2.099 0.279 0.664 0.917 0.833 CB 0.872 10 residues pruned to eliminate duplicates Z: 10 5.494 1.784 0.239 0.361 0.778 0.333 CB 1.237 Z: 6 2.950 1.427 0.191 0.860 0.800 0.600 CB 0.714 Z: 8 3.347 1.411 0.685 0.325 0.714 0.429 N 0.903 Z: 13 12.853 1.901 0.415 0.596 0.833 0.583 O 1.511 13 residues pruned to eliminate duplicates Z: 9 3.682 1.600 0.118 0.183 0.875 0.375 N 1.218 Z: 14 9.472 1.995 0.449 0.649 0.769 0.462 CB 1.028 14 residues pruned to eliminate duplicates Z: 9 10.948 1.648 0.739 0.817 1.000 1.000 CB 1.026 7 residues pruned to eliminate duplicates Z: 8 4.201 1.384 0.187 0.458 0.857 0.571 N 1.177 Z: 7 3.144 1.439 0.737 0.249 0.833 0.500 CB 0.823 7 residues pruned to eliminate duplicates Z: 6 2.971 1.520 0.354 0.385 1.000 0.600 CB 0.729 Z: 7 4.224 1.761 0.166 0.394 0.833 0.500 CB 1.127 7 residues pruned to eliminate duplicates Z: 6 2.763 1.407 -0.056 0.496 1.000 0.800 N 0.933 Z: 7 2.277 1.495 0.638 0.236 0.667 0.500 O 0.774 7 residues pruned to eliminate duplicates Z: 6 5.059 1.447 0.966 0.378 0.800 0.400 N 1.133 Z: 11 11.834 1.891 0.363 0.735 0.800 0.500 CB 1.469 11 residues pruned to eliminate duplicates Z: 11 10.328 1.769 0.664 0.690 0.700 0.600 CB 1.332 11 residues pruned to eliminate duplicates Z: 9 4.078 1.644 0.489 0.277 0.625 0.125 CB 1.213 Using tripeptides from previous cycle as seeds Z: 6 2.984 1.486 0.567 0.238 0.800 0.400 O 0.971 Z: 6 5.281 1.430 0.874 0.383 0.800 0.600 CB 1.248 Z: 6 2.797 1.753 0.539 0.301 0.800 0.400 O 0.724 6 residues pruned to eliminate duplicates Z: 7 5.522 2.325 -0.092 0.350 0.833 0.667 CB 1.508 7 residues pruned to eliminate duplicates Z: 8 5.997 1.898 0.369 0.327 0.714 0.714 CB 1.477 8 residues pruned to eliminate duplicates Z: 11 3.201 1.615 0.597 0.149 0.500 0.100 CB 1.208 Z: 7 3.010 1.489 0.725 0.437 0.667 0.667 CB 0.766 7 residues pruned to eliminate duplicates Z: 6 6.264 1.992 0.038 0.470 1.000 0.800 O 1.397 6 residues pruned to eliminate duplicates Z: 15 7.487 2.017 -0.062 0.444 0.857 0.643 CB 1.306 15 residues pruned to eliminate duplicates Z: 18 11.040 1.923 0.294 0.366 0.824 0.529 CB 1.508 15 residues pruned to eliminate duplicates Z: 7 3.381 1.542 0.237 0.391 0.833 0.333 O 0.974 6 residues pruned to eliminate duplicates Z: 6 3.527 1.618 0.976 0.306 0.600 0.200 N 1.021 Z: 8 5.823 1.760 0.870 0.369 0.714 0.429 CB 1.077 6 residues pruned to eliminate duplicates Z: 7 9.579 1.964 1.007 0.454 0.833 0.167 CB 1.248 17 residues pruned to eliminate duplicates Z: 7 3.669 1.490 0.290 0.526 0.833 0.333 N 0.911 4 residues pruned to eliminate duplicates Z: 6 6.457 1.900 0.381 0.484 0.800 0.800 O 1.399 Z: 9 17.599 2.081 0.488 0.846 0.875 0.875 CB 1.706 9 residues pruned to eliminate duplicates Z: 10 16.488 2.012 0.343 0.905 1.000 0.889 CB 1.447 10 residues pruned to eliminate duplicates Z: 21 15.932 1.781 0.662 0.532 0.850 0.550 N 1.371 12 residues pruned to eliminate duplicates Z: 13 9.401 1.886 0.325 0.637 0.750 0.667 CB 1.273 13 residues pruned to eliminate duplicates Z: 11 14.552 1.894 0.342 0.801 1.000 0.700 CB 1.392 11 residues pruned to eliminate duplicates Z: 19 17.366 1.826 0.498 0.533 0.889 0.667 CB 1.629 20 residues pruned to eliminate duplicates Z: 11 15.716 1.936 0.296 0.892 0.900 0.800 O 1.580 11 residues pruned to eliminate duplicates Z: 11 8.156 1.837 0.373 0.594 0.800 0.200 N 1.169 11 residues pruned to eliminate duplicates Z: 11 12.775 1.767 0.622 0.493 1.000 0.600 O 1.420 10 residues pruned to eliminate duplicates Z: 7 10.490 1.975 0.125 0.775 1.000 1.000 O 1.511 7 residues pruned to eliminate duplicates Z: 10 14.412 1.858 0.460 0.625 1.000 0.889 CB 1.575 10 residues pruned to eliminate duplicates Z: 8 14.774 1.950 0.526 0.708 1.000 1.000 N 1.554 9 residues pruned to eliminate duplicates Z: 8 6.384 1.644 0.276 0.692 0.857 0.571 CB 1.126 8 residues pruned to eliminate duplicates Z: 6 3.047 1.654 0.324 0.358 0.600 0.400 CB 1.209 6 residues pruned to eliminate duplicates Z: 10 10.263 1.750 0.675 0.564 0.889 0.556 CB 1.234 8 residues pruned to eliminate duplicates Z: 10 13.762 1.753 0.529 0.843 1.000 0.889 CB 1.274 10 residues pruned to eliminate duplicates Z: 11 12.856 1.855 0.403 0.738 1.000 0.700 CB 1.261 11 residues pruned to eliminate duplicates Z: 8 4.273 1.729 0.476 0.520 0.571 0.429 N 1.086 8 residues pruned to eliminate duplicates Z: 10 17.796 2.329 0.304 0.769 0.889 0.778 CB 1.732 10 residues pruned to eliminate duplicates Z: 10 18.043 2.280 0.390 0.678 1.000 0.778 CB 1.611 10 residues pruned to eliminate duplicates Z: 14 18.880 2.082 0.577 0.786 0.923 0.692 CB 1.344 14 residues pruned to eliminate duplicates Z: 9 17.307 2.234 0.505 0.680 1.000 0.750 CB 1.543 9 residues pruned to eliminate duplicates Z: 11 16.906 2.227 0.396 0.747 0.900 0.700 CB 1.532 11 residues pruned to eliminate duplicates Z: 13 9.611 1.906 0.130 0.625 0.833 0.333 O 1.374 13 residues pruned to eliminate duplicates Z: 12 13.333 2.074 0.342 0.565 0.909 0.455 N 1.492 12 residues pruned to eliminate duplicates Z: 15 17.923 2.165 0.514 0.600 0.929 0.571 N 1.430 15 residues pruned to eliminate duplicates Z: 14 7.062 1.949 0.717 0.388 0.538 0.231 N 1.224 14 residues pruned to eliminate duplicates Z: 19 8.000 1.731 0.526 0.277 0.667 0.333 N 1.378 19 residues pruned to eliminate duplicates Z: 20 14.329 2.079 0.452 0.456 0.737 0.421 N 1.546 20 residues pruned to eliminate duplicates Z: 22 10.596 1.923 0.357 0.411 0.667 0.333 CB 1.459 22 residues pruned to eliminate duplicates Z: 30 17.259 2.041 0.356 0.491 0.793 0.483 CB 1.473 26 residues pruned to eliminate duplicates Z: 6 4.026 1.809 0.097 0.375 0.800 0.200 CB 1.296 6 residues pruned to eliminate duplicates Z: 14 7.804 1.956 0.333 0.380 0.769 0.308 CB 1.227 14 residues pruned to eliminate duplicates Z: 15 16.025 2.062 0.662 0.548 0.857 0.643 CB 1.392 18 residues pruned to eliminate duplicates Z: 6 6.231 1.897 0.496 0.455 0.800 0.200 CB 1.286 Z: 16 19.380 1.873 0.706 0.810 0.867 0.533 CB 1.380 16 residues pruned to eliminate duplicates Z: 16 9.706 2.039 0.242 0.399 0.800 0.533 CB 1.375 16 residues pruned to eliminate duplicates Z: 19 10.422 1.875 0.276 0.467 0.833 0.389 CB 1.275 19 residues pruned to eliminate duplicates Z: 17 17.921 2.115 0.341 0.679 0.875 0.812 CB 1.531 17 residues pruned to eliminate duplicates Z: 15 18.910 1.859 0.568 0.852 0.929 0.786 CB 1.382 15 residues pruned to eliminate duplicates Z: 11 19.141 2.021 0.514 0.892 1.000 0.900 CB 1.421 11 residues pruned to eliminate duplicates Z: 17 20.212 2.082 0.422 0.702 0.938 0.750 CB 1.514 17 residues pruned to eliminate duplicates Z: 16 21.545 1.902 0.620 0.859 0.933 0.800 CB 1.423 14 residues pruned to eliminate duplicates Z: 13 12.870 2.009 0.438 0.824 0.833 0.667 CB 1.166 13 residues pruned to eliminate duplicates Z: 13 16.536 2.000 0.706 0.863 0.917 0.583 CB 1.120 13 residues pruned to eliminate duplicates Z: 12 16.841 1.944 0.501 0.812 0.909 0.545 CB 1.459 12 residues pruned to eliminate duplicates Z: 15 13.150 2.111 0.545 0.598 0.786 0.714 N 1.249 15 residues pruned to eliminate duplicates Z: 16 15.319 2.088 0.456 0.603 0.800 0.600 N 1.475 16 residues pruned to eliminate duplicates Z: 8 6.031 2.026 -0.107 0.744 1.000 0.571 CB 1.012 Z: 11 10.214 1.947 0.326 0.738 0.800 0.600 CB 1.263 17 residues pruned to eliminate duplicates Z: 12 8.225 1.847 0.250 0.690 0.818 0.545 CB 1.103 12 residues pruned to eliminate duplicates Z: 12 8.891 1.828 0.439 0.767 0.909 0.727 CB 0.885 12 residues pruned to eliminate duplicates Z: 10 6.973 1.807 0.346 0.719 0.778 0.556 CB 1.008 10 residues pruned to eliminate duplicates Z: 14 4.999 1.849 0.138 0.541 0.692 0.308 CB 0.914 14 residues pruned to eliminate duplicates Z: 6 2.061 1.779 0.579 0.150 0.400 0.200 CB 1.261 Z: 17 19.856 2.106 0.422 0.693 1.000 0.688 CB 1.389 17 residues pruned to eliminate duplicates Z: 19 19.875 2.085 0.368 0.548 0.944 0.556 CB 1.660 19 residues pruned to eliminate duplicates Z: 13 13.090 2.206 0.363 0.472 0.833 0.333 CB 1.551 13 residues pruned to eliminate duplicates Z: 19 17.321 2.060 0.460 0.639 0.889 0.444 CB 1.341 19 residues pruned to eliminate duplicates Z: 23 13.504 1.962 0.429 0.400 0.818 0.409 CB 1.395 23 residues pruned to eliminate duplicates Z: 12 14.404 2.207 0.618 0.565 0.727 0.545 CB 1.570 12 residues pruned to eliminate duplicates Z: 16 15.362 2.055 0.358 0.588 0.867 0.600 N 1.507 16 residues pruned to eliminate duplicates Z: 16 15.780 2.111 0.342 0.518 0.867 0.400 N 1.629 16 residues pruned to eliminate duplicates Z: 7 10.486 2.156 0.267 0.748 0.833 0.667 N 1.507 7 residues pruned to eliminate duplicates Z: 20 18.972 2.075 0.447 0.653 0.842 0.632 CB 1.493 20 residues pruned to eliminate duplicates Z: 14 9.469 2.111 0.259 0.530 0.615 0.538 N 1.558 14 residues pruned to eliminate duplicates Z: 16 24.523 2.243 0.622 0.738 0.867 0.733 CB 1.622 16 residues pruned to eliminate duplicates Z: 16 20.963 2.081 0.345 0.841 0.867 0.867 CB 1.664 15 residues pruned to eliminate duplicates Z: 15 25.999 2.149 0.405 0.883 1.000 0.929 CB 1.664 16 residues pruned to eliminate duplicates Z: 16 21.708 2.056 0.544 0.793 0.867 0.733 N 1.576 15 residues pruned to eliminate duplicates 180 residues left after pruning, divided into chains as follows: A: 13 B: 6 C: 7 D: 6 E: 6 F: 17 G: 8 H: 13 I: 6 J: 11 K: 12 L: 27 M: 16 N: 32 CC for partial structure against native data = 16.92 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.587, Connect. = 0.596 for dens.mod. cycle 1 = 0.300, Contrast = 0.694, Connect. = 0.641 for dens.mod. cycle 2 = 0.300, Contrast = 0.760, Connect. = 0.677 for dens.mod. cycle 3 = 0.300, Contrast = 0.766, Connect. = 0.685 for dens.mod. cycle 4 = 0.300, Contrast = 0.770, Connect. = 0.690 for dens.mod. cycle 5 = 0.300, Contrast = 0.769, Connect. = 0.694 for dens.mod. cycle 6 = 0.300, Contrast = 0.767, Connect. = 0.697 for dens.mod. cycle 7 = 0.300, Contrast = 0.766, Connect. = 0.699 for dens.mod. cycle 8 = 0.300, Contrast = 0.762, Connect. = 0.701 for dens.mod. cycle 9 = 0.300, Contrast = 0.761, Connect. = 0.703 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1594 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 318 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 16.580 2.020 0.347 0.782 0.833 0.667 O 1.647 B: 16 18.366 1.988 0.539 0.888 0.933 0.800 CB 1.197 C: 13 15.024 1.888 0.584 0.807 0.917 0.750 N 1.211 D: 12 18.600 1.868 0.496 0.856 1.000 0.636 CB 1.480 E: 13 19.973 2.119 0.313 0.824 1.000 0.917 CB 1.565 13 residues pruned to eliminate duplicates F: 10 6.939 1.991 0.384 0.594 0.556 0.444 CB 1.381 10 residues pruned to eliminate duplicates G: 12 14.928 1.727 0.515 0.795 1.000 0.636 CB 1.329 12 residues pruned to eliminate duplicates H: 11 15.877 1.876 0.224 0.896 1.000 0.700 N 1.567 11 residues pruned to eliminate duplicates I: 9 6.021 1.691 0.460 0.311 0.750 0.375 N 1.416 J: 18 12.271 2.057 0.336 0.381 0.765 0.412 N 1.607 K: 13 20.296 2.080 0.526 0.819 1.000 0.833 O 1.399 13 residues pruned to eliminate duplicates L: 10 7.823 2.024 0.634 0.607 0.778 0.667 CB 0.915 M: 10 3.929 1.518 0.726 0.304 0.667 0.111 N 0.933 N: 12 17.311 1.842 0.398 0.916 1.000 0.818 N 1.431 12 residues pruned to eliminate duplicates O: 13 4.548 1.740 0.318 0.326 0.667 0.333 O 1.040 P: 6 5.366 1.957 0.186 0.287 0.800 0.800 O 1.642 Q: 11 13.357 1.897 0.242 0.842 0.900 0.600 CB 1.484 11 residues pruned to eliminate duplicates R: 6 6.652 2.039 -0.001 0.644 1.000 0.800 O 1.276 S: 6 4.246 2.399 0.132 0.409 0.400 0.400 CB 1.923 T: 14 20.537 2.071 0.267 0.871 1.000 0.846 O 1.584 15 residues pruned to eliminate duplicates U: 8 4.209 2.117 -0.321 0.331 0.857 0.429 CB 1.553 V: 8 5.806 2.084 -0.187 0.635 0.857 0.714 CB 1.332 8 residues pruned to eliminate duplicates W: 9 6.710 1.938 0.388 0.900 1.000 0.875 CB 0.630 X: 11 4.522 1.742 0.211 0.365 0.600 0.200 N 1.305 Y: 13 17.808 1.996 0.849 0.912 0.917 0.667 CB 1.076 13 residues pruned to eliminate duplicates Z: 15 9.789 1.959 0.427 0.841 0.929 0.786 CB 0.752 Z: 10 10.555 2.052 0.636 0.787 0.889 0.778 CB 0.916 13 residues pruned to eliminate duplicates Z: 16 7.215 1.863 0.219 0.312 0.733 0.333 CB 1.378 20 residues pruned to eliminate duplicates Z: 6 2.082 1.672 0.498 0.262 0.600 0.600 CB 0.814 Z: 6 7.383 1.816 0.513 0.434 1.000 0.400 N 1.286 7 residues pruned to eliminate duplicates Z: 16 9.584 2.048 0.237 0.355 0.867 0.533 CB 1.319 7 residues pruned to eliminate duplicates Z: 8 7.276 1.693 0.318 0.484 1.000 0.429 N 1.252 Z: 11 7.022 1.791 0.066 0.483 0.800 0.400 CB 1.479 Z: 15 15.893 2.046 0.283 0.876 0.857 0.857 CB 1.372 15 residues pruned to eliminate duplicates Z: 10 7.961 1.995 0.148 0.791 1.000 0.778 CB 0.898 Z: 6 5.383 2.052 0.196 0.311 0.800 0.400 N 1.512 Z: 12 11.344 1.767 0.429 0.838 0.818 0.636 CB 1.238 12 residues pruned to eliminate duplicates Z: 6 2.805 1.410 0.879 0.303 0.600 0.400 CB 0.983 Z: 11 6.379 1.821 0.417 0.417 0.900 0.600 CB 0.948 5 residues pruned to eliminate duplicates Z: 10 8.316 1.711 0.682 0.687 0.778 0.556 CB 1.043 9 residues pruned to eliminate duplicates Z: 11 18.994 1.890 0.532 0.917 1.000 1.000 N 1.464 11 residues pruned to eliminate duplicates Z: 10 5.643 1.714 0.375 0.365 0.778 0.444 O 1.186 10 residues pruned to eliminate duplicates Z: 8 4.116 1.804 0.067 0.347 0.714 0.571 CB 1.335 Z: 6 3.485 1.794 0.051 0.787 0.600 0.600 CB 1.071 Z: 9 12.136 1.721 0.651 0.818 1.000 0.750 CB 1.146 Z: 7 6.546 1.613 0.339 0.505 1.000 0.833 N 1.231 Z: 7 8.667 2.025 0.295 0.477 1.000 0.500 O 1.381 13 residues pruned to eliminate duplicates Z: 12 9.822 2.132 0.434 0.843 1.000 0.545 CB 0.721 10 residues pruned to eliminate duplicates Z: 10 3.349 1.742 0.526 0.231 0.667 0.333 CB 0.862 Z: 8 11.000 2.252 0.549 0.800 1.000 0.857 CB 0.916 7 residues pruned to eliminate duplicates Z: 17 7.425 1.993 0.152 0.322 0.750 0.438 CB 1.311 17 residues pruned to eliminate duplicates Z: 14 8.585 2.044 0.004 0.424 0.923 0.462 CB 1.360 14 residues pruned to eliminate duplicates Z: 6 3.058 1.620 0.308 0.323 0.800 0.200 CB 0.980 Z: 6 2.307 1.764 0.338 0.621 0.600 0.400 CB 0.650 Z: 6 2.086 1.543 0.663 0.426 0.800 0.400 CB 0.491 Z: 10 12.775 2.022 0.351 0.867 1.000 0.889 CB 1.140 10 residues pruned to eliminate duplicates Z: 15 20.983 2.138 0.796 0.538 0.857 0.571 N 1.641 13 residues pruned to eliminate duplicates Z: 10 4.993 1.708 0.179 0.282 0.778 0.556 C 1.360 6 0.718 1.304 0.369 0.300 0.400 0.400 CB 0.562 ? Z: 12 22.293 2.111 0.637 0.782 0.909 0.818 N 1.669 13 residues pruned to eliminate duplicates Z: 14 12.184 1.968 0.275 0.654 0.846 0.615 CB 1.380 13 residues pruned to eliminate duplicates Z: 10 8.262 1.575 0.458 0.433 1.000 0.556 N 1.286 Z: 11 3.390 1.696 0.300 0.198 0.800 0.500 CB 0.870 Z: 15 8.545 1.987 0.143 0.449 0.786 0.643 CB 1.349 13 residues pruned to eliminate duplicates Z: 9 6.078 1.906 -0.129 0.612 0.875 0.375 CB 1.332 9 residues pruned to eliminate duplicates Z: 11 6.908 1.859 0.048 0.536 0.900 0.600 CB 1.203 11 residues pruned to eliminate duplicates Z: 14 23.540 2.061 0.611 0.854 0.923 0.769 CB 1.574 16 residues pruned to eliminate duplicates Z: 6 9.217 1.651 0.573 0.816 1.000 0.800 CA 1.206 Z: 10 14.397 1.925 0.402 0.799 0.889 0.667 N 1.540 10 residues pruned to eliminate duplicates Z: 17 10.315 1.800 0.370 0.385 0.875 0.438 CB 1.351 6 residues pruned to eliminate duplicates Z: 10 10.457 1.714 0.330 0.856 1.000 0.667 CB 1.127 9 residues pruned to eliminate duplicates Z: 6 2.000 1.414 0.518 0.148 0.600 0.400 O 1.073 Z: 16 11.694 1.938 0.418 0.545 0.867 0.533 CB 1.213 18 residues pruned to eliminate duplicates Z: 12 4.372 1.740 0.362 0.285 0.545 0.364 N 1.299 12 residues pruned to eliminate duplicates Z: 12 14.265 1.734 0.557 0.858 1.000 0.636 CB 1.173 12 residues pruned to eliminate duplicates 6 1.870 1.284 0.701 0.297 0.600 0.400 CB 0.800 ? Z: 25 9.823 1.828 0.306 0.333 0.833 0.500 CB 1.210 25 residues pruned to eliminate duplicates 6 1.763 1.555 0.047 0.205 0.600 0.400 N 1.144 ? Z: 8 3.182 1.624 0.567 0.071 0.571 0.429 CA 1.448 Z: 6 3.145 1.281 0.229 0.424 1.000 0.400 CB 0.967 Z: 8 3.168 1.572 -0.155 0.471 0.857 0.286 CB 1.082 Z: 10 14.051 2.028 0.266 0.861 0.889 0.889 CB 1.508 10 residues pruned to eliminate duplicates Z: 7 13.385 2.191 0.372 0.537 1.000 0.833 N 1.753 7 residues pruned to eliminate duplicates Z: 14 4.721 1.560 0.597 0.184 0.769 0.231 CB 1.000 Z: 7 6.098 1.857 0.242 0.632 0.833 0.333 CB 1.145 Z: 11 10.348 1.657 0.417 0.836 0.900 0.900 O 1.160 12 residues pruned to eliminate duplicates Z: 7 3.729 1.779 0.287 0.675 0.833 0.500 CB 0.679 8 residues pruned to eliminate duplicates Z: 7 2.158 1.353 1.098 0.422 0.500 0.500 N 0.673 Z: 14 9.500 1.886 0.781 0.844 0.923 0.769 CB 0.632 14 residues pruned to eliminate duplicates Z: 10 11.492 1.949 0.025 0.868 1.000 0.889 CB 1.401 10 residues pruned to eliminate duplicates Z: 8 4.388 1.593 0.179 0.356 0.857 0.429 CB 1.204 8 residues pruned to eliminate duplicates Z: 8 4.551 1.712 0.447 0.332 0.714 0.429 O 1.167 Z: 8 2.000 1.448 0.770 0.327 0.429 0.286 N 0.832 Z: 17 7.685 1.931 0.124 0.413 0.812 0.438 CB 1.194 17 residues pruned to eliminate duplicates 6 1.718 1.883 -0.176 0.402 0.600 0.400 CB 0.916 ? Z: 6 5.548 1.436 0.369 0.774 1.000 0.200 N 0.990 Z: 9 5.067 1.614 0.330 0.422 0.750 0.375 N 1.207 9 residues pruned to eliminate duplicates Z: 14 4.448 1.895 -0.031 0.296 0.692 0.462 CB 1.220 25 residues pruned to eliminate duplicates Z: 6 3.421 1.322 0.555 0.685 0.600 0.400 O 1.047 Z: 12 7.984 1.991 -0.018 0.613 0.818 0.455 CB 1.352 12 residues pruned to eliminate duplicates Z: 6 8.177 1.684 0.300 0.754 1.000 0.800 CB 1.332 Z: 7 2.172 1.601 -0.119 0.337 1.000 0.500 CB 0.752 Z: 11 11.316 2.129 0.328 0.801 1.000 1.000 CB 0.973 12 residues pruned to eliminate duplicates Z: 13 9.888 1.986 0.578 0.428 0.750 0.667 CB 1.309 13 residues pruned to eliminate duplicates Z: 13 9.022 1.878 0.242 0.803 0.750 0.417 CB 1.143 13 residues pruned to eliminate duplicates Z: 8 3.775 1.881 -0.051 0.319 1.000 0.429 CB 0.976 Z: 8 2.592 1.399 0.183 0.311 0.714 0.429 CB 1.021 Z: 6 4.594 1.708 0.196 0.768 1.000 1.000 CB 0.793 6 residues pruned to eliminate duplicates Z: 9 4.100 1.851 0.201 0.190 0.750 0.375 CB 1.260 Z: 8 4.443 1.485 0.396 0.356 0.857 0.429 N 1.105 Using tripeptides from previous cycle as seeds Z: 7 3.751 1.611 0.313 0.307 0.667 0.167 O 1.345 Z: 8 5.705 1.779 0.098 0.374 1.000 0.286 CB 1.263 7 residues pruned to eliminate duplicates Z: 6 2.957 1.989 -0.074 0.366 0.800 0.400 CB 1.036 Z: 6 7.147 2.073 0.131 0.381 1.000 0.800 O 1.547 6 residues pruned to eliminate duplicates Z: 6 3.899 1.909 0.164 0.330 0.800 0.800 CB 1.182 Z: 8 3.138 1.286 0.272 0.418 0.857 0.571 O 0.921 Z: 6 3.425 1.779 0.329 0.100 0.800 0.400 CB 1.350 4 residues pruned to eliminate duplicates Z: 6 4.770 1.774 0.338 0.309 0.800 0.600 CB 1.388 6 residues pruned to eliminate duplicates Z: 7 5.948 1.978 0.214 0.373 0.833 0.667 N 1.389 12 residues pruned to eliminate duplicates Z: 6 7.010 1.486 0.593 0.632 1.000 0.400 N 1.170 Z: 8 3.620 1.402 0.722 0.233 0.714 0.571 CB 1.083 8 residues pruned to eliminate duplicates Z: 9 5.857 1.613 0.539 0.358 0.750 0.625 O 1.297 10 residues pruned to eliminate duplicates 6 1.750 1.588 0.244 0.149 0.600 0.400 O 1.018 ? Z: 8 5.593 1.681 0.862 0.282 0.714 0.286 CB 1.210 8 residues pruned to eliminate duplicates Z: 10 6.617 2.014 -0.041 0.295 0.889 0.556 CB 1.617 10 residues pruned to eliminate duplicates Z: 18 6.754 1.945 0.139 0.205 0.765 0.412 CB 1.372 17 residues pruned to eliminate duplicates Z: 7 6.064 1.841 0.164 0.532 1.000 0.667 O 1.120 7 residues pruned to eliminate duplicates Z: 14 10.779 2.049 0.094 0.479 0.923 0.615 CB 1.476 15 residues pruned to eliminate duplicates Z: 6 5.276 1.868 0.157 0.242 1.000 0.400 O 1.471 6 residues pruned to eliminate duplicates Z: 15 6.950 2.054 -0.015 0.399 0.714 0.500 CB 1.429 15 residues pruned to eliminate duplicates Z: 33 10.603 1.970 0.115 0.471 0.719 0.406 CB 1.222 54 residues pruned to eliminate duplicates Z: 16 9.090 2.009 0.012 0.401 0.867 0.400 CB 1.479 Z: 7 6.138 1.715 1.033 0.376 0.667 0.333 CB 1.231 Z: 7 11.128 1.889 0.935 0.483 1.000 0.333 CB 1.264 13 residues pruned to eliminate duplicates Z: 8 6.265 1.535 0.622 0.473 0.857 0.571 N 1.140 Z: 7 4.676 1.548 0.121 0.612 0.833 0.333 CB 1.187 7 residues pruned to eliminate duplicates Z: 8 5.122 1.925 0.300 0.316 0.857 0.429 CB 1.106 Z: 6 8.231 1.504 0.630 0.857 1.000 0.800 N 1.107 14 residues pruned to eliminate duplicates Z: 8 5.473 1.785 0.250 0.350 0.857 0.571 CB 1.274 8 residues pruned to eliminate duplicates Z: 10 13.854 2.073 0.174 0.795 0.889 0.889 CB 1.649 10 residues pruned to eliminate duplicates Z: 10 9.643 1.994 0.326 0.570 0.778 0.667 CB 1.460 10 residues pruned to eliminate duplicates Z: 12 15.677 1.882 0.428 0.768 0.909 0.727 CB 1.526 13 residues pruned to eliminate duplicates Z: 12 17.260 1.844 0.343 0.884 1.000 0.818 CB 1.518 12 residues pruned to eliminate duplicates Z: 12 16.038 1.941 0.472 0.809 0.818 0.818 CB 1.580 12 residues pruned to eliminate duplicates Z: 14 11.887 1.845 0.289 0.645 0.846 0.538 O 1.431 14 residues pruned to eliminate duplicates Z: 11 16.850 2.001 0.428 0.836 0.900 0.800 CB 1.551 12 residues pruned to eliminate duplicates Z: 11 16.583 1.977 0.321 0.848 0.900 0.700 CB 1.655 11 residues pruned to eliminate duplicates Z: 11 7.065 1.824 0.521 0.506 0.600 0.200 CB 1.334 10 residues pruned to eliminate duplicates Z: 10 11.998 1.712 0.450 0.785 1.000 0.889 O 1.254 8 residues pruned to eliminate duplicates Z: 10 11.028 1.784 0.232 0.803 1.000 0.889 O 1.283 9 residues pruned to eliminate duplicates Z: 8 10.383 1.680 0.448 0.859 1.000 0.857 O 1.187 8 residues pruned to eliminate duplicates Z: 13 10.121 1.726 0.207 0.616 1.000 0.750 CB 1.257 Z: 9 12.467 1.736 0.641 0.766 1.000 0.875 CB 1.222 22 residues pruned to eliminate duplicates Z: 7 7.383 1.777 0.461 0.756 0.833 0.833 O 1.109 7 residues pruned to eliminate duplicates Z: 8 5.111 1.743 0.262 0.331 0.857 0.571 CB 1.232 7 residues pruned to eliminate duplicates Z: 10 13.665 1.822 0.579 0.777 1.000 0.667 CB 1.240 17 residues pruned to eliminate duplicates Z: 10 12.113 1.865 0.524 0.795 0.889 0.556 CB 1.234 10 residues pruned to eliminate duplicates Z: 9 4.417 1.600 0.531 0.462 0.750 0.125 CB 0.884 9 residues pruned to eliminate duplicates Z: 6 5.945 2.295 0.282 0.279 0.800 0.600 CB 1.450 6 residues pruned to eliminate duplicates Z: 11 16.074 2.205 0.439 0.609 0.900 0.700 CB 1.605 11 residues pruned to eliminate duplicates Z: 13 13.206 2.047 0.441 0.538 0.917 0.417 CB 1.358 13 residues pruned to eliminate duplicates Z: 14 14.116 2.069 0.653 0.565 0.769 0.615 CB 1.398 14 residues pruned to eliminate duplicates Z: 11 16.709 2.134 0.519 0.844 0.900 0.800 CB 1.348 11 residues pruned to eliminate duplicates Z: 16 12.510 1.991 0.446 0.508 0.800 0.600 CB 1.391 16 residues pruned to eliminate duplicates Z: 15 9.978 1.776 0.329 0.539 0.786 0.429 N 1.384 15 residues pruned to eliminate duplicates Z: 19 14.639 2.053 0.480 0.426 0.833 0.389 N 1.471 19 residues pruned to eliminate duplicates Z: 7 8.865 1.828 0.624 0.495 0.833 0.500 O 1.470 Z: 6 7.320 1.653 0.514 0.556 1.000 0.600 O 1.240 6 residues pruned to eliminate duplicates Z: 18 15.770 2.098 0.598 0.473 0.765 0.471 N 1.533 25 residues pruned to eliminate duplicates Z: 17 13.834 2.110 0.258 0.506 0.875 0.438 CB 1.479 19 residues pruned to eliminate duplicates Z: 6 4.585 1.659 0.545 0.268 0.800 0.400 CB 1.301 6 residues pruned to eliminate duplicates Z: 12 18.061 2.129 0.396 0.641 1.000 0.727 CB 1.605 17 residues pruned to eliminate duplicates Z: 7 4.658 1.697 0.718 0.278 0.667 0.333 N 1.258 7 residues pruned to eliminate duplicates Z: 15 11.784 1.973 0.377 0.459 0.857 0.571 CB 1.411 15 residues pruned to eliminate duplicates Z: 16 13.245 2.038 0.513 0.441 0.800 0.533 CB 1.474 15 residues pruned to eliminate duplicates Z: 15 21.582 2.018 0.423 0.905 1.000 0.857 CB 1.429 15 residues pruned to eliminate duplicates Z: 12 14.078 1.818 0.739 0.721 0.909 0.727 N 1.209 10 residues pruned to eliminate duplicates Z: 14 19.805 2.075 0.521 0.852 0.923 0.769 CB 1.395 14 residues pruned to eliminate duplicates Z: 14 24.743 2.177 0.600 0.738 1.000 0.769 CB 1.592 15 residues pruned to eliminate duplicates Z: 16 21.171 2.061 0.285 0.889 1.000 0.933 CB 1.487 16 residues pruned to eliminate duplicates Z: 11 20.146 2.195 0.307 0.845 1.000 0.600 CB 1.650 11 residues pruned to eliminate duplicates Z: 17 15.155 2.116 0.195 0.651 0.938 0.750 CB 1.388 17 residues pruned to eliminate duplicates Z: 28 13.457 2.060 0.400 0.412 0.778 0.519 CB 1.267 28 residues pruned to eliminate duplicates Z: 22 15.143 2.082 0.440 0.519 0.810 0.619 CB 1.336 22 residues pruned to eliminate duplicates Z: 22 14.842 2.035 0.480 0.551 0.714 0.476 CB 1.432 22 residues pruned to eliminate duplicates Z: 14 14.992 2.081 0.535 0.552 0.846 0.692 N 1.462 14 residues pruned to eliminate duplicates Z: 15 20.747 2.037 0.421 0.907 1.000 0.857 CB 1.361 15 residues pruned to eliminate duplicates Z: 15 15.822 2.046 0.438 0.677 0.857 0.571 N 1.424 11 residues pruned to eliminate duplicates Z: 14 17.670 2.103 0.527 0.830 0.769 0.538 CB 1.492 14 residues pruned to eliminate duplicates Z: 12 6.149 1.894 0.204 0.356 0.636 0.364 CB 1.492 22 residues pruned to eliminate duplicates Z: 6 2.527 1.698 0.402 0.414 0.400 0.200 N 1.298 Z: 11 4.643 1.780 0.448 0.580 0.500 0.100 CB 1.055 6 residues pruned to eliminate duplicates Z: 12 7.851 1.797 0.566 0.540 0.727 0.182 CB 1.112 11 residues pruned to eliminate duplicates Z: 16 19.124 2.158 0.387 0.775 0.933 0.733 CB 1.387 12 residues pruned to eliminate duplicates Z: 7 8.302 2.064 0.607 0.547 0.833 0.667 CB 1.172 7 residues pruned to eliminate duplicates Z: 13 12.547 2.213 0.027 0.579 0.917 0.500 CB 1.612 13 residues pruned to eliminate duplicates Z: 15 17.165 2.172 0.365 0.639 0.929 0.786 CB 1.463 15 residues pruned to eliminate duplicates Z: 13 10.637 2.047 0.610 0.487 0.833 0.583 CB 1.134 13 residues pruned to eliminate duplicates Z: 13 17.412 2.155 0.389 0.725 0.917 0.833 CB 1.495 13 residues pruned to eliminate duplicates Z: 11 22.209 2.331 0.514 0.683 0.900 0.700 CB 1.869 11 residues pruned to eliminate duplicates Z: 10 18.469 2.319 0.411 0.782 0.889 0.889 N 1.651 10 residues pruned to eliminate duplicates Z: 12 15.678 2.259 0.341 0.651 0.818 0.727 CB 1.658 12 residues pruned to eliminate duplicates Z: 15 20.500 2.283 0.420 0.644 0.929 0.714 CB 1.590 15 residues pruned to eliminate duplicates Z: 14 15.854 2.265 0.320 0.666 0.846 0.538 CB 1.491 14 residues pruned to eliminate duplicates Z: 18 16.024 2.067 0.504 0.617 0.882 0.647 CB 1.268 18 residues pruned to eliminate duplicates Z: 18 17.614 2.081 0.406 0.680 0.882 0.824 CB 1.402 22 residues pruned to eliminate duplicates Z: 16 21.822 2.025 0.551 0.772 0.867 0.667 CB 1.628 16 residues pruned to eliminate duplicates Z: 14 22.229 2.178 0.431 0.807 0.923 0.846 CB 1.639 14 residues pruned to eliminate duplicates 170 residues left after pruning, divided into chains as follows: A: 11 B: 6 C: 6 D: 8 E: 7 F: 6 G: 8 H: 14 I: 7 J: 8 K: 11 L: 12 M: 13 N: 19 O: 34 CC for partial structure against native data = 14.02 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.573, Connect. = 0.583 for dens.mod. cycle 1 = 0.300, Contrast = 0.674, Connect. = 0.623 for dens.mod. cycle 2 = 0.300, Contrast = 0.731, Connect. = 0.664 for dens.mod. cycle 3 = 0.300, Contrast = 0.732, Connect. = 0.673 for dens.mod. cycle 4 = 0.300, Contrast = 0.734, Connect. = 0.680 for dens.mod. cycle 5 = 0.300, Contrast = 0.732, Connect. = 0.684 for dens.mod. cycle 6 = 0.300, Contrast = 0.733, Connect. = 0.688 for dens.mod. cycle 7 = 0.300, Contrast = 0.732, Connect. = 0.691 for dens.mod. cycle 8 = 0.300, Contrast = 0.731, Connect. = 0.693 for dens.mod. cycle 9 = 0.300, Contrast = 0.729, Connect. = 0.695 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1617 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 325 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.750 2.027 0.100 0.470 0.833 0.500 CB 1.302 B: 12 16.344 2.236 0.375 0.889 1.000 0.818 CB 1.154 C: 6 2.822 1.743 0.583 0.407 0.800 0.400 CB 0.630 D: 11 6.338 1.734 0.352 0.326 0.800 0.300 CB 1.294 E: 12 12.043 2.051 0.334 0.753 0.818 0.545 O 1.295 F: 7 7.406 1.867 0.283 0.437 0.833 0.667 CB 1.616 G: 11 19.113 2.356 0.369 0.886 1.000 0.900 CB 1.352 12 residues pruned to eliminate duplicates H: 15 10.111 1.855 0.428 0.730 0.786 0.643 CB 1.056 14 residues pruned to eliminate duplicates I: 8 3.109 1.770 0.102 0.187 0.857 0.286 N 1.022 J: 17 16.538 1.842 0.239 0.860 1.000 0.812 CB 1.333 K: 6 6.424 1.634 0.602 0.677 0.800 0.800 O 1.165 L: 11 17.447 1.878 0.505 0.869 0.900 0.700 CB 1.584 M: 13 10.526 2.001 0.383 0.503 0.750 0.667 CB 1.460 N: 6 2.880 2.237 -0.380 0.436 1.000 0.800 CB 0.992 6 residues pruned to eliminate duplicates O: 8 5.343 1.725 0.481 0.367 1.000 0.571 N 0.911 6 residues pruned to eliminate duplicates P: 12 14.869 2.054 0.164 0.890 1.000 1.000 CB 1.348 Q: 11 20.157 2.038 0.419 0.893 1.000 1.000 CB 1.583 11 residues pruned to eliminate duplicates R: 13 17.603 2.022 0.199 0.914 1.000 0.917 CB 1.482 13 residues pruned to eliminate duplicates S: 6 14.306 2.133 0.336 0.827 1.000 0.800 O 1.692 6 residues pruned to eliminate duplicates T: 16 14.027 2.042 0.390 0.473 0.867 0.600 CB 1.514 20 residues pruned to eliminate duplicates U: 7 9.163 1.713 0.246 0.859 1.000 0.833 CB 1.289 6 residues pruned to eliminate duplicates V: 9 8.090 2.192 0.090 0.452 0.875 0.500 CB 1.437 W: 6 4.163 1.813 0.371 0.295 0.600 0.400 CB 1.571 X: 6 9.036 1.927 1.266 0.696 0.800 0.800 CB 0.967 Y: 15 18.146 1.982 0.178 0.891 1.000 0.929 CB 1.492 15 residues pruned to eliminate duplicates Z: 9 4.519 1.485 1.074 0.231 0.625 0.500 CB 1.136 Z: 7 5.943 1.645 0.492 0.378 0.833 0.667 CB 1.352 7 residues pruned to eliminate duplicates Z: 11 10.072 1.695 0.809 0.778 0.800 0.600 CB 1.015 11 residues pruned to eliminate duplicates Z: 13 4.362 1.472 0.461 0.228 0.750 0.500 CB 1.074 Z: 13 5.805 1.534 0.348 0.313 0.917 0.583 CB 1.088 4 residues pruned to eliminate duplicates Z: 9 4.804 1.845 0.163 0.548 0.875 0.625 CB 0.864 Z: 14 7.507 1.895 0.342 0.395 0.769 0.385 CB 1.188 Z: 20 13.308 2.016 0.265 0.439 0.895 0.474 CB 1.426 16 residues pruned to eliminate duplicates Z: 9 11.059 1.934 0.521 0.854 0.875 0.875 CB 1.121 9 residues pruned to eliminate duplicates Z: 6 2.446 1.583 -0.089 0.337 0.800 0.600 O 1.133 Z: 9 8.354 2.039 0.421 0.431 0.875 0.375 CB 1.252 Z: 6 4.191 1.648 0.312 0.590 0.800 0.600 CB 0.994 Z: 6 2.348 1.516 0.417 0.289 0.600 0.400 CB 1.033 Z: 7 6.226 1.939 0.133 0.362 0.833 0.667 N 1.610 7 residues pruned to eliminate duplicates Z: 11 9.369 1.993 0.091 0.662 0.900 0.700 CB 1.303 11 residues pruned to eliminate duplicates Z: 8 3.648 1.958 0.194 0.205 0.571 0.286 N 1.463 8 residues pruned to eliminate duplicates Z: 10 5.411 1.845 -0.182 0.583 0.889 0.444 CB 1.242 Z: 8 20.011 2.280 0.706 0.675 1.000 0.714 CB 1.655 11 residues pruned to eliminate duplicates Z: 16 15.022 1.931 0.241 0.839 0.933 0.800 O 1.294 16 residues pruned to eliminate duplicates Z: 7 3.268 2.103 0.108 0.215 0.667 0.500 CB 1.200 4 residues pruned to eliminate duplicates Z: 6 2.904 1.350 0.531 0.477 0.800 0.600 N 0.805 Z: 8 4.711 1.650 0.354 0.481 0.714 0.571 N 1.137 Z: 6 3.259 1.586 0.348 0.398 0.800 0.400 N 0.950 6 residues pruned to eliminate duplicates Z: 13 11.579 1.975 0.104 0.768 0.917 0.750 CB 1.318 13 residues pruned to eliminate duplicates Z: 8 4.366 1.686 0.183 0.505 0.714 0.571 CB 1.153 Z: 8 3.310 1.876 -0.198 0.492 0.857 0.429 CB 0.978 8 residues pruned to eliminate duplicates Z: 15 8.126 1.975 0.358 0.493 0.643 0.571 CB 1.269 9 residues pruned to eliminate duplicates Z: 12 21.801 2.196 0.704 0.912 1.000 1.000 CB 1.245 12 residues pruned to eliminate duplicates Z: 8 2.897 1.496 0.786 0.227 0.571 0.286 O 0.986 6 1.151 1.551 0.029 0.291 0.400 0.400 N 1.020 ? Z: 6 3.643 1.543 0.279 0.622 0.800 0.600 N 0.920 Z: 10 16.274 1.885 0.404 0.897 1.000 0.889 CB 1.467 10 residues pruned to eliminate duplicates Z: 11 3.319 1.499 0.221 0.350 0.600 0.400 CB 1.125 Z: 8 3.935 1.732 0.294 0.430 0.857 0.429 CB 0.833 Z: 7 10.273 1.702 0.652 0.611 1.000 0.500 N 1.343 Z: 11 5.828 1.799 0.479 0.304 0.700 0.600 CB 1.230 11 residues pruned to eliminate duplicates Z: 6 9.291 1.682 1.031 0.844 1.000 0.800 CB 0.905 Z: 10 8.410 1.964 0.602 0.668 0.778 0.667 CB 0.981 Z: 11 12.541 1.809 0.333 0.869 0.900 0.600 CB 1.335 11 residues pruned to eliminate duplicates Z: 11 3.135 1.707 0.328 0.420 0.700 0.400 CB 0.679 Z: 6 2.104 1.274 0.907 0.356 0.600 0.400 O 0.754 Z: 10 4.286 1.787 0.105 0.275 0.667 0.556 CB 1.400 6 residues pruned to eliminate duplicates Z: 8 3.676 1.670 0.321 0.292 0.714 0.429 CB 1.113 Z: 17 6.358 1.910 0.111 0.210 0.938 0.250 CB 1.126 17 residues pruned to eliminate duplicates Z: 16 5.119 1.673 0.162 0.425 0.733 0.267 CB 1.003 Z: 11 6.575 1.698 0.503 0.545 0.800 0.500 N 0.974 11 residues pruned to eliminate duplicates Z: 8 3.425 1.794 0.284 0.288 0.714 0.286 N 0.998 Z: 11 3.743 1.517 0.165 0.451 0.600 0.400 N 1.175 Z: 7 3.705 1.387 0.460 0.232 1.000 0.333 N 1.020 Z: 6 9.140 1.613 1.185 0.807 0.800 0.600 O 1.110 Z: 6 4.778 1.828 0.184 0.579 1.000 0.800 CB 0.915 Z: 8 7.842 1.957 0.215 0.682 0.857 0.857 CB 1.230 Z: 8 5.530 1.778 0.666 0.346 0.714 0.286 N 1.168 Z: 7 3.744 1.829 0.149 0.098 1.000 0.500 CB 1.216 Z: 6 3.286 1.510 0.339 0.594 0.600 0.600 N 1.108 8 1.196 1.458 0.198 0.265 0.571 0.286 CB 0.592 ? Z: 9 5.076 1.724 0.253 0.447 0.875 0.750 CB 1.003 Z: 6 2.444 1.495 0.352 0.355 0.800 0.400 N 0.791 Z: 8 11.287 1.992 0.795 0.426 1.000 0.714 CB 1.289 Z: 6 2.818 1.241 0.146 0.702 1.000 0.600 CB 0.737 Z: 10 3.627 1.598 0.264 0.361 1.000 0.556 CB 0.695 Z: 6 7.706 1.875 1.029 0.427 0.800 0.600 CB 1.221 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 8.257 2.297 0.214 0.730 0.833 0.500 CB 1.180 6 residues pruned to eliminate duplicates Z: 8 10.407 2.352 -0.086 0.892 1.000 1.000 CB 1.314 8 residues pruned to eliminate duplicates Z: 15 9.576 2.034 0.049 0.743 0.929 0.643 CB 1.039 23 residues pruned to eliminate duplicates Z: 10 17.896 2.073 0.888 0.864 1.000 0.889 CB 1.118 9 residues pruned to eliminate duplicates Z: 11 18.941 2.346 0.418 0.908 1.000 1.000 CB 1.280 11 residues pruned to eliminate duplicates Z: 12 9.460 2.105 0.188 0.643 0.818 0.727 CB 1.219 11 residues pruned to eliminate duplicates Z: 11 18.225 2.322 0.404 0.890 1.000 0.900 CB 1.272 12 residues pruned to eliminate duplicates Z: 12 15.672 2.248 0.232 0.826 1.000 0.636 CB 1.287 12 residues pruned to eliminate duplicates Z: 7 7.477 1.998 1.178 0.683 0.833 0.667 CB 0.712 7 residues pruned to eliminate duplicates Z: 12 9.567 1.681 0.567 0.514 0.909 0.455 CB 1.187 7 residues pruned to eliminate duplicates Z: 7 11.862 1.728 0.580 0.787 1.000 0.833 CA 1.378 7 residues pruned to eliminate duplicates Z: 7 12.154 1.726 0.674 0.744 1.000 0.500 N 1.381 7 residues pruned to eliminate duplicates Z: 8 6.776 2.187 0.024 0.293 0.857 0.714 N 1.682 8 residues pruned to eliminate duplicates Z: 7 5.103 1.656 -0.025 0.558 1.000 1.000 CB 1.219 7 residues pruned to eliminate duplicates Z: 9 7.337 2.006 0.082 0.414 0.875 0.625 CB 1.495 9 residues pruned to eliminate duplicates Z: 6 2.845 1.219 0.907 0.390 0.800 0.400 O 0.769 Z: 6 2.831 1.390 0.701 0.294 0.800 0.600 CB 0.843 4 residues pruned to eliminate duplicates Z: 6 2.370 1.843 0.363 0.100 0.600 0.200 N 1.172 6 residues pruned to eliminate duplicates Z: 7 6.424 1.992 0.328 0.338 0.833 0.500 N 1.420 7 residues pruned to eliminate duplicates Z: 9 4.870 1.780 0.084 0.264 0.875 0.750 CB 1.334 10 residues pruned to eliminate duplicates Z: 6 7.273 1.689 0.371 0.649 1.000 0.400 CB 1.222 Z: 6 2.971 1.251 0.579 0.309 0.800 0.600 N 1.039 8 residues pruned to eliminate duplicates Z: 6 4.953 1.548 0.583 0.385 0.800 0.200 CB 1.276 4 residues pruned to eliminate duplicates Z: 7 6.209 1.714 0.147 0.566 1.000 0.833 CB 1.210 7 residues pruned to eliminate duplicates Z: 12 7.731 2.061 -0.062 0.358 0.909 0.364 CB 1.545 12 residues pruned to eliminate duplicates Z: 13 8.314 1.970 0.129 0.366 0.917 0.417 CB 1.359 13 residues pruned to eliminate duplicates Z: 16 6.901 1.923 0.035 0.386 0.733 0.333 CB 1.378 16 residues pruned to eliminate duplicates Z: 11 5.154 2.123 -0.128 0.414 0.800 0.500 CB 1.204 11 residues pruned to eliminate duplicates Z: 11 3.962 2.027 -0.198 0.355 0.800 0.500 CB 1.126 11 residues pruned to eliminate duplicates Z: 15 5.795 2.010 -0.131 0.323 0.857 0.429 CB 1.256 15 residues pruned to eliminate duplicates Z: 7 3.276 2.190 -0.375 0.559 0.667 0.333 CB 1.383 7 residues pruned to eliminate duplicates Z: 16 10.707 1.997 0.151 0.406 0.933 0.400 CB 1.423 27 residues pruned to eliminate duplicates Z: 9 4.335 1.457 0.761 0.415 0.750 0.500 CB 0.871 Z: 6 2.833 1.403 1.341 0.566 0.400 0.400 O 0.904 Z: 6 4.140 1.585 0.297 0.551 0.800 0.400 CB 1.071 Z: 6 3.623 1.575 0.291 0.366 1.000 0.400 CB 0.921 5 residues pruned to eliminate duplicates Z: 8 16.277 2.050 0.367 0.871 1.000 0.857 CB 1.601 8 residues pruned to eliminate duplicates Z: 10 8.479 1.826 0.248 0.524 0.889 0.556 CB 1.362 10 residues pruned to eliminate duplicates Z: 6 6.091 2.065 0.756 0.465 0.600 0.400 N 1.298 6 residues pruned to eliminate duplicates Z: 9 9.902 1.913 0.249 0.740 0.750 0.625 CB 1.574 9 residues pruned to eliminate duplicates Z: 9 12.526 2.016 0.303 0.859 0.875 0.875 CB 1.417 9 residues pruned to eliminate duplicates Z: 9 11.398 1.969 0.285 0.841 0.875 0.750 CB 1.357 9 residues pruned to eliminate duplicates Z: 9 13.070 1.985 0.549 0.772 0.750 0.625 N 1.576 9 residues pruned to eliminate duplicates Z: 10 14.384 1.829 0.695 0.753 0.889 0.667 CB 1.389 10 residues pruned to eliminate duplicates Z: 12 7.301 1.740 0.695 0.584 0.545 0.364 N 1.262 12 residues pruned to eliminate duplicates Z: 12 7.703 1.808 0.571 0.432 0.727 0.364 CB 1.206 Z: 10 11.257 1.795 0.759 0.687 0.889 0.667 CB 1.126 11 residues pruned to eliminate duplicates Z: 9 16.444 1.815 0.774 0.864 1.000 1.000 CB 1.323 10 residues pruned to eliminate duplicates Z: 8 8.413 1.684 0.514 0.838 0.857 0.714 O 1.087 8 residues pruned to eliminate duplicates Z: 6 9.263 1.808 0.672 0.833 0.800 0.400 CB 1.286 6 residues pruned to eliminate duplicates Z: 9 5.018 1.684 0.445 0.383 0.750 0.375 CB 1.101 7 residues pruned to eliminate duplicates Z: 7 5.438 1.713 0.315 0.709 0.833 0.667 O 0.978 7 residues pruned to eliminate duplicates Z: 8 6.995 1.582 0.798 0.505 0.857 0.571 CB 1.079 9 residues pruned to eliminate duplicates Z: 6 3.294 1.586 0.145 0.584 0.800 0.400 CB 0.935 6 residues pruned to eliminate duplicates Z: 17 10.016 1.928 0.113 0.460 0.875 0.438 CB 1.390 17 residues pruned to eliminate duplicates Z: 11 15.383 2.221 0.228 0.677 1.000 0.800 CB 1.515 13 residues pruned to eliminate duplicates Z: 6 2.896 1.466 0.523 0.371 1.000 0.800 N 0.667 4 residues pruned to eliminate duplicates Z: 10 14.729 2.053 0.097 0.908 1.000 0.778 O 1.549 10 residues pruned to eliminate duplicates Z: 11 13.377 2.121 -0.017 0.887 0.900 0.900 CB 1.625 11 residues pruned to eliminate duplicates Z: 16 16.037 1.892 0.212 0.737 1.000 0.800 CB 1.460 16 residues pruned to eliminate duplicates Z: 16 16.802 1.903 0.378 0.757 1.000 0.733 CB 1.316 17 residues pruned to eliminate duplicates Z: 10 17.209 2.030 0.268 0.882 1.000 0.778 CB 1.613 10 residues pruned to eliminate duplicates Z: 14 17.679 2.074 0.337 0.724 0.923 0.769 O 1.565 14 residues pruned to eliminate duplicates Z: 11 18.214 2.043 0.269 0.879 1.000 0.700 O 1.611 11 residues pruned to eliminate duplicates Z: 15 15.387 1.907 0.439 0.535 1.000 0.786 N 1.448 15 residues pruned to eliminate duplicates Z: 14 17.356 2.089 0.338 0.762 0.923 0.846 CB 1.478 14 residues pruned to eliminate duplicates Z: 15 11.082 1.869 0.102 0.778 1.000 0.571 CB 1.125 15 residues pruned to eliminate duplicates Z: 21 14.770 1.959 0.360 0.558 0.900 0.650 CB 1.301 21 residues pruned to eliminate duplicates Z: 13 13.333 2.105 0.362 0.715 0.750 0.750 CB 1.473 13 residues pruned to eliminate duplicates Z: 19 14.268 1.934 0.416 0.637 0.833 0.556 CB 1.296 19 residues pruned to eliminate duplicates Z: 17 14.808 2.023 0.236 0.740 0.875 0.812 CB 1.365 17 residues pruned to eliminate duplicates Z: 19 16.433 2.000 0.286 0.666 0.944 0.667 CB 1.368 15 residues pruned to eliminate duplicates Z: 12 12.173 1.914 0.427 0.694 0.818 0.545 CB 1.375 12 residues pruned to eliminate duplicates Z: 17 14.441 1.947 0.376 0.729 0.875 0.562 CB 1.253 17 residues pruned to eliminate duplicates Z: 9 4.168 1.942 0.023 0.304 0.625 0.375 CB 1.477 9 residues pruned to eliminate duplicates Z: 8 4.045 1.763 0.007 0.228 0.857 0.429 N 1.381 9 residues pruned to eliminate duplicates Z: 7 4.096 1.563 0.398 0.513 0.667 0.333 O 1.133 Z: 10 5.037 1.651 0.430 0.593 0.778 0.333 CB 0.837 7 residues pruned to eliminate duplicates Z: 7 3.507 1.610 0.143 0.588 0.667 0.000 O 1.072 7 residues pruned to eliminate duplicates Z: 20 10.193 1.908 0.565 0.310 0.789 0.368 N 1.223 21 residues pruned to eliminate duplicates Z: 7 6.795 1.281 1.071 0.526 1.000 0.667 N 1.019 7 residues pruned to eliminate duplicates Z: 8 8.243 1.647 0.775 0.461 0.857 0.714 N 1.295 8 residues pruned to eliminate duplicates Z: 11 8.874 1.613 0.563 0.433 1.000 0.700 CB 1.193 11 residues pruned to eliminate duplicates Z: 9 10.506 1.842 0.435 0.607 0.875 0.500 N 1.451 9 residues pruned to eliminate duplicates Z: 16 9.283 1.858 0.175 0.437 0.867 0.467 O 1.352 27 residues pruned to eliminate duplicates Z: 11 14.650 2.192 0.423 0.742 1.000 0.900 CB 1.196 11 residues pruned to eliminate duplicates Z: 7 7.070 2.162 0.053 0.815 1.000 1.000 O 0.965 7 residues pruned to eliminate duplicates Z: 6 11.874 2.097 0.392 0.620 1.000 0.800 N 1.624 Z: 15 14.596 1.996 0.268 0.796 1.000 0.714 CB 1.190 21 residues pruned to eliminate duplicates Z: 12 12.838 2.075 0.385 0.485 0.818 0.273 CB 1.672 Z: 10 18.226 2.011 0.412 0.840 1.000 0.889 N 1.596 9 residues pruned to eliminate duplicates Z: 15 15.756 1.913 0.722 0.720 0.786 0.500 CB 1.333 15 residues pruned to eliminate duplicates Z: 11 17.880 2.148 0.451 0.796 0.900 0.800 CB 1.556 28 residues pruned to eliminate duplicates Z: 15 18.910 1.971 0.618 0.777 0.929 0.643 CB 1.336 15 residues pruned to eliminate duplicates Z: 13 21.967 2.161 0.639 0.793 0.917 0.667 CB 1.511 13 residues pruned to eliminate duplicates Z: 14 7.387 1.980 0.417 0.459 0.692 0.462 CB 1.099 14 residues pruned to eliminate duplicates Z: 9 3.422 1.919 0.357 0.447 0.500 0.250 CB 0.982 9 residues pruned to eliminate duplicates Z: 8 8.426 2.096 0.437 0.547 0.857 0.571 CB 1.178 5 residues pruned to eliminate duplicates Z: 15 23.931 2.065 0.449 0.916 1.000 0.929 CB 1.510 15 residues pruned to eliminate duplicates Z: 20 7.098 1.744 0.176 0.350 0.789 0.421 CB 1.183 8 residues pruned to eliminate duplicates Z: 18 21.808 2.023 0.448 0.724 0.941 0.941 CB 1.568 31 residues pruned to eliminate duplicates 168 residues left after pruning, divided into chains as follows: A: 11 B: 12 C: 7 D: 6 E: 12 F: 6 G: 11 H: 6 I: 9 J: 7 K: 11 L: 20 M: 20 N: 30 CC for partial structure against native data = 15.23 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.596, Connect. = 0.597 for dens.mod. cycle 1 = 0.300, Contrast = 0.701, Connect. = 0.639 for dens.mod. cycle 2 = 0.300, Contrast = 0.748, Connect. = 0.673 for dens.mod. cycle 3 = 0.300, Contrast = 0.746, Connect. = 0.681 for dens.mod. cycle 4 = 0.300, Contrast = 0.745, Connect. = 0.687 for dens.mod. cycle 5 = 0.300, Contrast = 0.740, Connect. = 0.690 for dens.mod. cycle 6 = 0.300, Contrast = 0.738, Connect. = 0.693 for dens.mod. cycle 7 = 0.300, Contrast = 0.736, Connect. = 0.695 for dens.mod. cycle 8 = 0.300, Contrast = 0.732, Connect. = 0.697 for dens.mod. cycle 9 = 0.300, Contrast = 0.729, Connect. = 0.698 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1610 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 329 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 7.449 2.028 0.079 0.353 0.667 0.333 CB 1.546 B: 12 17.240 1.976 0.354 0.871 0.909 0.909 CB 1.558 C: 13 14.772 2.280 0.302 0.884 1.000 0.917 CB 1.038 D: 17 15.361 2.103 0.328 0.504 0.812 0.438 N 1.686 16 residues pruned to eliminate duplicates E: 14 19.982 1.959 0.527 0.799 0.923 0.769 CB 1.544 F: 20 9.815 2.013 0.314 0.244 0.737 0.316 CB 1.553 20 residues pruned to eliminate duplicates G: 9 15.329 1.901 0.714 0.882 1.000 0.875 CB 1.204 H: 11 18.527 2.308 0.484 0.885 1.000 1.000 CB 1.236 13 residues pruned to eliminate duplicates I: 13 19.084 2.170 0.606 0.931 1.000 1.000 CB 1.104 11 residues pruned to eliminate duplicates J: 10 12.394 2.160 0.177 0.668 1.000 0.556 CB 1.392 10 residues pruned to eliminate duplicates K: 7 7.793 2.018 0.497 0.292 0.833 0.667 O 1.596 L: 15 15.284 2.184 0.280 0.484 0.857 0.500 CB 1.732 21 residues pruned to eliminate duplicates M: 8 5.340 1.856 0.511 0.730 0.571 0.429 N 1.024 N: 10 5.482 2.066 0.298 0.210 0.556 0.444 CB 1.727 O: 13 15.987 2.065 0.356 0.824 1.000 0.750 CB 1.245 P: 6 4.281 1.738 0.196 0.568 0.800 0.600 CB 1.078 Q: 15 14.663 1.904 0.306 0.901 1.000 0.786 CB 1.125 9 residues pruned to eliminate duplicates R: 9 11.622 2.142 0.343 0.762 0.875 0.875 CB 1.293 9 residues pruned to eliminate duplicates S: 10 9.608 2.212 0.331 0.836 0.889 0.778 CB 0.916 10 residues pruned to eliminate duplicates T: 14 10.464 1.960 0.169 0.814 1.000 0.692 CB 0.964 U: 12 10.319 1.876 0.443 0.733 0.727 0.364 CB 1.282 12 residues pruned to eliminate duplicates V: 8 4.035 1.493 0.445 0.288 0.714 0.286 O 1.257 W: 13 13.643 2.173 0.389 0.869 0.833 0.667 CB 1.143 12 residues pruned to eliminate duplicates X: 16 20.255 1.986 0.430 0.881 1.000 1.000 CB 1.333 22 residues pruned to eliminate duplicates Y: 9 7.942 2.213 0.098 0.519 0.875 0.625 CB 1.297 9 residues pruned to eliminate duplicates Z: 9 7.133 2.227 0.123 0.842 1.000 0.625 CB 0.751 9 residues pruned to eliminate duplicates Z: 6 3.427 1.855 -0.086 0.395 0.800 0.400 CB 1.263 5 residues pruned to eliminate duplicates Z: 6 4.257 1.998 0.090 0.540 0.800 0.600 CB 1.051 Z: 10 21.102 2.317 0.568 0.787 1.000 1.000 CB 1.504 9 residues pruned to eliminate duplicates Z: 12 13.357 2.187 0.117 0.751 1.000 0.909 CB 1.318 12 residues pruned to eliminate duplicates Z: 13 12.023 2.116 0.459 0.819 0.833 0.750 CB 1.023 15 residues pruned to eliminate duplicates Z: 7 5.042 2.010 0.371 0.282 0.667 0.333 N 1.434 Z: 9 3.826 1.657 0.207 0.354 0.750 0.250 CB 1.056 5 residues pruned to eliminate duplicates Z: 12 6.820 1.864 0.204 0.288 0.818 0.636 N 1.421 Z: 6 5.274 1.667 0.249 0.448 0.800 0.400 O 1.493 Z: 8 3.657 2.301 -0.211 0.581 1.000 0.714 CB 0.704 Z: 7 7.096 1.749 0.474 0.490 1.000 0.667 O 1.135 Z: 9 2.620 1.512 0.186 0.188 0.750 0.250 CB 1.002 Z: 10 5.122 1.996 -0.078 0.318 0.778 0.333 N 1.457 10 residues pruned to eliminate duplicates Z: 12 10.929 1.760 0.138 0.884 1.000 0.455 O 1.189 12 residues pruned to eliminate duplicates Z: 12 14.643 1.874 0.577 0.803 1.000 0.545 N 1.146 15 residues pruned to eliminate duplicates Z: 10 17.211 2.027 0.687 0.764 1.000 0.556 CB 1.327 10 residues pruned to eliminate duplicates Z: 21 6.001 1.730 0.170 0.286 0.900 0.250 CB 0.937 Z: 7 5.352 2.010 -0.097 0.852 1.000 0.833 CB 0.891 Z: 11 7.127 2.253 0.001 0.904 1.000 0.900 CB 0.712 11 residues pruned to eliminate duplicates Z: 17 11.127 1.990 0.324 0.489 0.750 0.438 CB 1.423 17 residues pruned to eliminate duplicates Z: 6 8.399 1.632 0.675 0.754 1.000 0.800 CB 1.095 Z: 16 16.121 1.963 0.238 0.831 1.000 0.733 CB 1.287 10 residues pruned to eliminate duplicates Z: 7 5.899 1.561 0.498 0.522 0.833 0.667 CB 1.210 Z: 12 12.639 1.814 0.618 0.772 0.909 0.636 CB 1.123 Z: 7 4.868 1.771 0.057 0.337 1.000 0.333 O 1.268 Z: 11 17.506 2.113 0.360 0.834 1.000 0.800 CB 1.443 11 residues pruned to eliminate duplicates Z: 12 19.033 2.284 0.724 0.852 0.909 0.818 CB 1.185 12 residues pruned to eliminate duplicates Z: 6 6.452 1.797 0.252 0.529 1.000 0.600 CB 1.247 Z: 9 2.330 1.356 0.192 0.208 0.750 0.250 CB 0.960 Z: 7 4.771 1.648 0.138 0.456 0.833 0.667 O 1.304 Z: 6 5.547 1.763 0.157 0.489 1.000 0.800 N 1.230 Z: 9 7.481 1.770 0.724 0.462 0.875 0.500 CB 1.030 Z: 6 2.935 1.929 -0.070 0.527 0.600 0.400 N 1.188 18 residues pruned to eliminate duplicates Z: 13 6.846 1.930 0.479 0.451 0.667 0.417 CB 1.092 12 residues pruned to eliminate duplicates Z: 11 18.355 1.995 0.693 0.784 0.900 0.500 CB 1.487 12 residues pruned to eliminate duplicates Z: 17 15.952 1.919 0.615 0.700 0.812 0.625 CB 1.320 17 residues pruned to eliminate duplicates Z: 14 16.051 1.943 0.744 0.681 0.846 0.692 N 1.315 14 residues pruned to eliminate duplicates Z: 6 3.418 1.411 0.408 0.272 0.800 0.400 N 1.245 Z: 7 8.815 1.502 0.544 0.730 1.000 0.500 CB 1.262 Z: 6 5.121 2.043 0.399 0.473 0.600 0.200 N 1.372 6 residues pruned to eliminate duplicates Z: 6 2.612 1.525 0.120 0.299 0.800 0.600 CB 1.070 Z: 11 4.557 1.850 0.052 0.314 0.800 0.400 O 1.137 11 residues pruned to eliminate duplicates Z: 14 21.991 2.175 0.492 0.853 1.000 0.846 CB 1.389 15 residues pruned to eliminate duplicates Z: 6 3.234 1.509 0.350 0.384 0.800 0.400 N 1.003 6 residues pruned to eliminate duplicates Z: 12 16.884 1.861 0.730 0.728 0.909 0.636 CB 1.417 11 residues pruned to eliminate duplicates Z: 9 4.601 1.606 0.005 0.479 0.750 0.500 N 1.373 Z: 11 7.368 1.997 0.363 0.369 0.700 0.500 CB 1.407 11 residues pruned to eliminate duplicates Z: 7 4.268 1.619 0.207 0.365 0.833 0.500 O 1.238 Z: 9 5.240 1.690 0.551 0.514 0.875 0.375 CB 0.797 Z: 13 5.602 1.797 0.388 0.586 0.750 0.500 CB 0.796 7 residues pruned to eliminate duplicates Z: 6 3.124 1.446 0.150 0.375 1.000 0.400 N 0.961 Z: 10 9.808 1.857 0.892 0.564 0.778 0.667 CB 1.124 10 residues pruned to eliminate duplicates Z: 12 14.702 1.889 0.436 0.859 0.909 0.455 CB 1.322 12 residues pruned to eliminate duplicates Z: 13 6.218 1.976 0.373 0.560 0.750 0.583 CB 0.832 13 residues pruned to eliminate duplicates Z: 7 4.494 1.752 0.153 0.513 0.667 0.667 CB 1.345 Z: 7 2.290 1.354 0.620 0.137 0.667 0.333 N 1.004 Z: 14 11.889 2.032 0.603 0.638 0.923 0.538 CB 0.963 12 residues pruned to eliminate duplicates Z: 6 3.965 1.519 0.141 0.619 1.000 1.000 CB 0.914 Z: 7 2.212 1.324 0.140 0.384 0.833 0.333 N 0.811 Z: 12 11.678 1.950 0.292 0.733 0.818 0.727 O 1.386 12 residues pruned to eliminate duplicates Z: 7 14.023 2.016 0.732 0.637 1.000 0.833 CB 1.443 7 residues pruned to eliminate duplicates Z: 16 14.854 1.853 0.353 0.681 0.933 0.533 CB 1.387 16 residues pruned to eliminate duplicates Z: 13 10.177 2.099 0.440 0.866 0.917 0.667 CB 0.777 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 18.937 1.817 0.588 0.862 1.000 0.667 N 1.391 13 residues pruned to eliminate duplicates Z: 12 18.434 1.912 0.567 0.845 0.909 0.818 CB 1.517 12 residues pruned to eliminate duplicates Z: 12 14.347 1.947 0.339 0.786 0.909 0.818 CB 1.420 12 residues pruned to eliminate duplicates Z: 9 14.332 2.042 0.456 0.872 0.875 0.875 CB 1.420 9 residues pruned to eliminate duplicates Z: 9 15.813 2.026 0.988 0.746 0.875 0.625 N 1.273 9 residues pruned to eliminate duplicates Z: 11 9.143 1.913 0.741 0.598 0.700 0.600 N 1.129 11 residues pruned to eliminate duplicates Z: 10 17.527 1.944 0.460 0.880 1.000 0.667 N 1.492 10 residues pruned to eliminate duplicates Z: 13 17.790 1.805 0.647 0.840 0.917 0.750 CB 1.406 13 residues pruned to eliminate duplicates Z: 13 11.067 1.787 0.472 0.764 0.833 0.583 N 1.153 13 residues pruned to eliminate duplicates Z: 14 17.204 2.232 0.312 0.789 0.923 0.846 CB 1.369 14 residues pruned to eliminate duplicates Z: 13 15.771 2.184 0.462 0.666 0.917 0.583 CB 1.334 13 residues pruned to eliminate duplicates Z: 11 24.270 2.528 0.432 0.914 1.000 0.900 CB 1.499 14 residues pruned to eliminate duplicates Z: 14 22.776 2.203 0.572 0.863 1.000 0.769 CB 1.339 11 residues pruned to eliminate duplicates Z: 14 21.940 2.155 0.486 0.922 1.000 1.000 CB 1.336 15 residues pruned to eliminate duplicates Z: 12 24.997 2.476 0.417 0.916 1.000 1.000 CB 1.517 12 residues pruned to eliminate duplicates Z: 14 16.371 2.271 0.627 0.689 0.769 0.692 CB 1.344 14 residues pruned to eliminate duplicates Z: 14 14.594 2.239 0.457 0.703 0.769 0.615 CB 1.341 14 residues pruned to eliminate duplicates Z: 13 19.051 2.367 0.515 0.810 0.917 0.833 CB 1.278 13 residues pruned to eliminate duplicates Z: 13 17.788 2.322 0.656 0.776 0.833 0.667 CB 1.256 13 residues pruned to eliminate duplicates Z: 7 4.083 1.748 0.200 0.227 1.000 0.333 CB 1.093 9 residues pruned to eliminate duplicates Z: 6 4.861 1.707 0.366 0.555 0.800 0.400 CB 1.105 Z: 8 3.134 1.611 -0.059 0.323 0.857 0.143 O 1.108 8 residues pruned to eliminate duplicates Z: 8 3.551 1.657 0.451 0.417 0.714 0.286 CB 0.853 8 residues pruned to eliminate duplicates Z: 6 5.494 1.618 0.384 0.637 0.800 0.600 CB 1.205 Z: 6 8.327 1.655 0.353 0.687 1.000 0.600 N 1.401 6 residues pruned to eliminate duplicates Z: 7 3.025 1.573 0.293 0.238 0.833 0.500 O 0.987 5 residues pruned to eliminate duplicates Z: 6 7.500 1.389 0.831 0.629 1.000 0.000 O 1.168 Z: 6 3.538 1.626 0.461 0.422 1.000 0.200 CB 0.722 7 residues pruned to eliminate duplicates Z: 6 5.683 1.727 0.662 0.407 0.800 0.400 CB 1.220 4 residues pruned to eliminate duplicates Z: 7 4.746 1.624 0.092 0.410 1.000 0.667 CB 1.201 Z: 6 5.146 1.703 0.172 0.380 1.000 0.400 N 1.310 6 residues pruned to eliminate duplicates Z: 6 5.340 1.439 0.414 0.763 1.000 0.400 N 0.929 5 residues pruned to eliminate duplicates Z: 8 13.976 1.793 0.799 0.875 1.000 0.714 O 1.192 Z: 7 3.020 1.938 0.530 0.630 0.500 0.333 CB 0.736 6 residues pruned to eliminate duplicates Z: 9 13.162 1.824 0.599 0.713 1.000 0.625 CB 1.316 8 residues pruned to eliminate duplicates Z: 8 8.975 1.845 0.357 0.747 1.000 0.714 O 1.087 9 residues pruned to eliminate duplicates Z: 7 8.396 1.896 0.493 0.740 0.833 0.667 O 1.172 7 residues pruned to eliminate duplicates Z: 10 7.457 1.776 0.395 0.589 0.667 0.444 O 1.382 10 residues pruned to eliminate duplicates Z: 12 4.782 1.713 0.367 0.256 0.636 0.273 CB 1.280 9 residues pruned to eliminate duplicates Z: 9 8.924 1.788 0.387 0.626 0.875 0.875 O 1.292 10 residues pruned to eliminate duplicates Z: 6 2.746 1.418 0.376 0.220 0.800 0.400 N 1.093 6 residues pruned to eliminate duplicates Z: 10 3.780 1.909 0.059 0.160 0.667 0.222 O 1.415 18 residues pruned to eliminate duplicates Z: 6 5.833 1.703 0.582 0.507 1.000 0.400 N 0.961 6 residues pruned to eliminate duplicates Z: 20 13.842 1.993 0.476 0.430 0.842 0.421 CB 1.378 20 residues pruned to eliminate duplicates Z: 18 18.667 2.154 0.418 0.476 0.941 0.412 CB 1.614 17 residues pruned to eliminate duplicates Z: 6 4.462 1.688 0.213 0.251 1.000 0.600 CB 1.298 6 residues pruned to eliminate duplicates Z: 18 18.205 2.128 0.490 0.463 0.882 0.529 N 1.640 18 residues pruned to eliminate duplicates Z: 19 18.815 2.108 0.512 0.477 0.889 0.556 N 1.602 18 residues pruned to eliminate duplicates Z: 18 9.892 1.997 0.133 0.365 0.824 0.529 N 1.489 18 residues pruned to eliminate duplicates Z: 20 15.202 1.861 0.511 0.374 0.895 0.579 CB 1.585 20 residues pruned to eliminate duplicates Z: 14 15.817 2.122 0.400 0.639 0.846 0.846 CB 1.532 14 residues pruned to eliminate duplicates Z: 7 6.903 1.938 0.610 0.639 0.667 0.500 N 1.189 7 residues pruned to eliminate duplicates Z: 9 9.933 2.027 0.373 0.587 0.875 0.500 CB 1.326 9 residues pruned to eliminate duplicates Z: 15 20.886 2.035 0.490 0.721 0.929 0.643 CB 1.623 16 residues pruned to eliminate duplicates Z: 16 19.691 2.003 0.362 0.873 0.933 0.800 CB 1.453 15 residues pruned to eliminate duplicates Z: 12 15.298 2.031 0.146 0.864 1.000 0.818 CB 1.453 12 residues pruned to eliminate duplicates Z: 10 9.327 2.179 0.187 0.454 0.889 0.444 CB 1.417 10 residues pruned to eliminate duplicates Z: 14 17.793 2.122 0.268 0.705 1.000 0.923 CB 1.522 14 residues pruned to eliminate duplicates Z: 14 11.124 1.989 0.224 0.531 0.846 0.615 N 1.453 14 residues pruned to eliminate duplicates Z: 14 8.993 2.029 0.035 0.657 0.769 0.538 CB 1.334 14 residues pruned to eliminate duplicates Z: 14 15.176 2.106 0.419 0.732 0.846 0.308 CB 1.351 14 residues pruned to eliminate duplicates Z: 13 14.054 2.098 0.350 0.666 0.917 0.750 CB 1.340 13 residues pruned to eliminate duplicates Z: 20 12.710 1.995 0.226 0.492 0.789 0.632 N 1.523 20 residues pruned to eliminate duplicates Z: 13 15.013 2.035 0.328 0.743 0.833 0.667 N 1.549 13 residues pruned to eliminate duplicates Z: 12 16.173 2.175 0.267 0.789 0.909 0.818 CB 1.510 12 residues pruned to eliminate duplicates Z: 19 13.465 1.938 0.490 0.622 0.667 0.556 CB 1.470 19 residues pruned to eliminate duplicates Z: 15 14.509 2.040 0.377 0.640 0.857 0.714 CB 1.413 15 residues pruned to eliminate duplicates Z: 13 16.857 2.086 0.300 0.818 1.000 0.750 CB 1.362 12 residues pruned to eliminate duplicates Z: 11 16.462 2.043 0.623 0.714 0.900 0.500 O 1.437 11 residues pruned to eliminate duplicates Z: 13 19.273 2.004 0.525 0.840 0.917 0.833 O 1.482 13 residues pruned to eliminate duplicates Z: 11 19.438 2.020 0.381 0.840 1.000 0.900 O 1.644 11 residues pruned to eliminate duplicates Z: 13 13.758 2.184 0.237 0.460 0.917 0.417 CB 1.671 13 residues pruned to eliminate duplicates Z: 12 12.349 2.005 0.554 0.417 0.818 0.545 CB 1.593 12 residues pruned to eliminate duplicates Z: 12 12.999 2.095 0.375 0.497 0.818 0.545 N 1.668 12 residues pruned to eliminate duplicates Z: 14 20.013 2.069 0.384 0.715 1.000 0.769 O 1.595 14 residues pruned to eliminate duplicates Z: 16 18.827 2.020 0.273 0.647 1.000 0.667 CB 1.648 16 residues pruned to eliminate duplicates Z: 19 14.269 2.097 0.170 0.625 0.833 0.611 CB 1.462 19 residues pruned to eliminate duplicates Z: 12 8.217 2.070 0.592 0.375 0.636 0.182 CB 1.349 12 residues pruned to eliminate duplicates Z: 12 7.346 1.784 0.131 0.507 0.818 0.818 O 1.333 15 residues pruned to eliminate duplicates Z: 17 21.394 2.043 0.254 0.831 0.938 0.812 CB 1.673 19 residues pruned to eliminate duplicates Z: 16 25.546 2.078 0.426 0.895 1.000 1.000 CB 1.596 16 residues pruned to eliminate duplicates Z: 6 8.331 2.110 0.274 0.690 0.800 0.800 CB 1.457 6 residues pruned to eliminate duplicates Z: 8 6.864 1.715 0.349 0.330 1.000 0.429 CB 1.351 Z: 6 2.306 1.677 -0.236 0.278 0.800 0.400 O 1.294 159 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 9 E: 7 F: 13 G: 13 H: 7 I: 6 J: 6 K: 7 L: 8 M: 11 N: 19 O: 18 P: 17 CC for partial structure against native data = 13.72 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.585, Connect. = 0.586 for dens.mod. cycle 1 = 0.300, Contrast = 0.690, Connect. = 0.625 for dens.mod. cycle 2 = 0.300, Contrast = 0.740, Connect. = 0.665 for dens.mod. cycle 3 = 0.300, Contrast = 0.739, Connect. = 0.676 for dens.mod. cycle 4 = 0.300, Contrast = 0.739, Connect. = 0.682 for dens.mod. cycle 5 = 0.300, Contrast = 0.736, Connect. = 0.686 for dens.mod. cycle 6 = 0.300, Contrast = 0.734, Connect. = 0.689 for dens.mod. cycle 7 = 0.300, Contrast = 0.731, Connect. = 0.692 for dens.mod. cycle 8 = 0.300, Contrast = 0.728, Connect. = 0.693 for dens.mod. cycle 9 = 0.300, Contrast = 0.726, Connect. = 0.694 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1644 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 340 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 12.505 2.088 0.122 0.453 0.789 0.526 CB 1.628 B: 14 18.734 2.158 0.315 0.888 1.000 1.000 CB 1.318 C: 15 22.223 2.164 0.384 0.821 0.929 0.714 CB 1.616 14 residues pruned to eliminate duplicates D: 9 5.189 1.969 0.053 0.426 0.750 0.500 CB 1.273 E: 7 4.244 1.619 0.412 0.556 0.667 0.333 O 1.077 F: 7 6.452 2.001 0.103 0.411 1.000 0.833 CB 1.310 G: 6 9.660 2.115 0.232 0.493 1.000 0.800 CB 1.670 7 residues pruned to eliminate duplicates H: 6 7.107 1.981 0.420 0.365 0.800 0.600 CB 1.632 I: 14 16.873 2.220 0.397 0.839 0.923 0.846 CB 1.221 14 residues pruned to eliminate duplicates J: 6 2.376 1.762 0.148 0.348 0.600 0.400 N 1.032 K: 12 9.781 1.925 0.221 0.789 1.000 0.636 CB 0.974 L: 13 18.101 1.862 0.453 0.841 1.000 0.833 CB 1.441 M: 8 3.155 1.683 0.034 0.501 1.000 0.857 CB 0.685 N: 6 6.103 1.836 0.440 0.463 0.800 0.600 CB 1.339 6 residues pruned to eliminate duplicates O: 6 7.616 1.810 0.763 0.564 0.800 0.400 O 1.254 P: 6 6.585 1.677 0.401 0.714 0.800 0.800 CB 1.291 Q: 6 12.161 1.865 0.450 0.839 1.000 1.000 CB 1.501 R: 8 3.324 1.792 0.299 0.350 0.714 0.286 CB 0.889 S: 15 17.542 1.954 0.326 0.825 1.000 0.786 CB 1.366 12 residues pruned to eliminate duplicates T: 6 2.359 1.745 0.016 0.298 0.600 0.600 CB 1.242 U: 14 14.472 1.782 0.620 0.787 0.923 0.615 CB 1.171 14 residues pruned to eliminate duplicates V: 12 13.887 2.251 0.243 0.892 1.000 1.000 CB 1.075 W: 6 4.548 1.735 -0.045 0.493 1.000 0.800 CB 1.236 6 residues pruned to eliminate duplicates X: 6 4.859 1.604 0.361 0.451 0.800 0.600 O 1.308 Y: 18 10.420 1.962 0.536 0.547 0.647 0.471 CB 1.237 17 residues pruned to eliminate duplicates Z: 7 4.851 1.909 0.404 0.329 0.667 0.500 CB 1.338 Z: 10 13.723 2.220 0.398 0.832 1.000 0.667 CB 1.106 11 residues pruned to eliminate duplicates Z: 10 11.435 2.196 0.312 0.801 1.000 0.778 CB 1.016 10 residues pruned to eliminate duplicates Z: 8 2.162 1.372 0.314 0.301 0.571 0.429 CB 0.991 Z: 16 18.042 1.966 0.234 0.829 0.933 0.667 CB 1.549 14 residues pruned to eliminate duplicates Z: 15 12.951 1.791 0.598 0.692 0.786 0.786 CB 1.292 15 residues pruned to eliminate duplicates Z: 9 3.561 1.855 0.200 0.280 0.750 0.500 CB 0.966 Z: 7 6.008 2.222 0.203 0.396 0.833 0.500 CB 1.229 7 residues pruned to eliminate duplicates Z: 12 11.587 2.060 0.678 0.800 0.818 0.727 CB 0.950 9 residues pruned to eliminate duplicates 7 1.944 1.627 0.462 0.205 0.500 0.167 CB 0.946 ? Z: 6 5.732 1.822 0.818 0.294 0.800 0.600 CB 1.218 Z: 7 3.973 1.676 0.020 0.280 0.833 0.500 CB 1.459 Z: 6 2.625 1.812 0.032 0.299 0.600 0.400 CB 1.310 6 residues pruned to eliminate duplicates Z: 9 4.323 1.896 0.490 0.387 0.625 0.375 CB 0.976 7 residues pruned to eliminate duplicates Z: 13 18.802 2.231 0.219 0.894 1.000 0.917 O 1.432 13 residues pruned to eliminate duplicates Z: 8 4.538 1.557 1.008 0.392 0.857 0.571 N 0.717 Z: 7 4.012 1.907 0.164 0.418 0.833 0.500 CB 0.965 Z: 6 2.965 1.486 0.339 0.296 0.800 0.600 CB 1.047 Z: 6 4.568 1.861 0.068 0.336 1.000 0.600 CB 1.231 Z: 7 3.113 1.625 0.091 0.291 0.667 0.333 O 1.359 Z: 10 3.416 1.544 0.238 0.418 0.667 0.444 CB 0.973 Z: 8 6.852 1.866 0.399 0.436 0.857 0.571 N 1.237 Z: 18 4.780 1.801 0.327 0.315 0.588 0.471 CB 1.012 18 residues pruned to eliminate duplicates Z: 8 14.495 2.165 0.225 0.807 1.000 1.000 O 1.581 8 residues pruned to eliminate duplicates Z: 7 2.450 1.455 0.248 0.444 0.833 0.500 CB 0.701 Z: 11 9.321 1.858 0.577 0.699 1.000 0.800 CB 0.839 Z: 19 6.940 1.791 0.320 0.370 0.722 0.389 CB 1.102 19 residues pruned to eliminate duplicates Z: 9 2.479 1.426 -0.036 0.176 0.750 0.250 N 1.257 Z: 7 8.286 1.699 0.454 0.836 0.833 0.833 CB 1.230 Z: 7 4.028 1.711 0.132 0.374 0.667 0.500 CB 1.457 6 residues pruned to eliminate duplicates Z: 7 3.032 1.586 0.133 0.367 0.667 0.500 O 1.191 Z: 13 12.484 2.143 0.284 0.564 0.833 0.667 CB 1.478 13 residues pruned to eliminate duplicates 6 1.987 1.685 0.027 0.286 0.600 0.600 CB 1.089 ? 6 1.345 1.674 -0.205 0.527 1.000 0.800 CB 0.440 ? Z: 7 10.316 2.051 0.379 0.800 1.000 1.000 CB 1.146 7 residues pruned to eliminate duplicates Z: 13 10.879 1.899 0.485 0.804 0.833 0.750 CB 1.025 12 residues pruned to eliminate duplicates Z: 10 17.313 1.924 0.485 0.813 1.000 0.889 CB 1.538 10 residues pruned to eliminate duplicates Z: 6 3.169 1.449 0.509 0.298 0.800 0.600 CB 1.015 Z: 7 3.320 1.475 0.091 0.612 0.667 0.500 CB 1.136 Z: 6 2.053 1.145 0.385 0.519 0.800 0.400 C 0.710 Z: 8 4.655 1.719 0.303 0.426 0.857 0.286 N 0.990 10 residues pruned to eliminate duplicates Z: 11 19.070 1.821 0.576 0.912 1.000 0.800 CB 1.488 Z: 7 2.464 1.493 0.099 0.344 0.833 0.500 CB 0.871 Z: 8 2.586 1.685 -0.031 0.320 0.714 0.429 CB 1.023 8 residues pruned to eliminate duplicates Z: 7 3.594 1.708 -0.037 0.364 0.833 0.667 CB 1.239 6 residues pruned to eliminate duplicates Z: 9 6.129 1.660 0.162 0.681 0.875 0.500 CB 1.086 7 1.640 1.162 0.557 0.251 0.667 0.333 O 0.739 ? Z: 6 3.421 1.421 0.154 0.445 0.800 0.400 C 1.234 Z: 7 3.039 1.241 0.310 0.415 0.833 0.333 CB 1.001 Z: 6 2.503 1.540 0.666 0.294 0.600 0.600 CB 0.916 Z: 9 5.614 1.449 0.641 0.317 1.000 0.500 O 1.022 Z: 12 21.180 2.149 0.574 0.852 0.909 0.727 CB 1.536 12 residues pruned to eliminate duplicates Z: 6 3.169 1.334 0.011 0.630 1.000 0.600 O 0.930 Z: 6 13.152 2.174 0.347 0.744 1.000 0.800 CB 1.615 6 residues pruned to eliminate duplicates Z: 6 9.368 1.777 1.047 0.502 0.800 0.600 N 1.436 Z: 11 4.042 1.337 0.554 0.344 0.700 0.400 O 1.041 Z: 10 10.374 2.051 0.471 0.650 0.778 0.556 CB 1.281 10 residues pruned to eliminate duplicates Z: 8 2.318 1.316 0.451 0.422 0.714 0.429 CB 0.697 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.892 1.907 -0.066 0.361 0.800 0.000 CB 1.054 Z: 6 2.057 1.971 -0.233 0.321 0.800 0.200 CB 0.927 6 residues pruned to eliminate duplicates 6 1.434 1.917 -0.185 0.356 0.800 0.400 CB 0.599 ? Z: 6 6.877 2.116 -0.086 0.419 1.000 0.600 O 1.730 6 residues pruned to eliminate duplicates Z: 6 7.332 2.116 -0.035 0.467 1.000 0.800 CB 1.661 6 residues pruned to eliminate duplicates Z: 6 4.148 1.651 0.388 0.679 1.000 0.800 CB 0.687 Z: 8 12.037 1.975 0.637 0.741 0.857 0.714 CB 1.323 8 residues pruned to eliminate duplicates Z: 7 15.105 2.031 0.557 0.839 1.000 0.667 CB 1.456 7 residues pruned to eliminate duplicates Z: 7 14.983 1.999 0.589 0.721 1.000 0.667 CB 1.577 7 residues pruned to eliminate duplicates Z: 9 13.182 1.861 0.816 0.504 0.875 0.625 CB 1.571 9 residues pruned to eliminate duplicates Z: 7 8.689 1.932 0.414 0.754 0.833 0.667 O 1.243 7 residues pruned to eliminate duplicates Z: 7 9.973 1.811 0.561 0.747 0.833 0.667 N 1.386 7 residues pruned to eliminate duplicates Z: 8 9.466 1.933 0.259 0.840 0.857 0.714 N 1.280 8 residues pruned to eliminate duplicates Z: 10 16.370 1.882 0.467 0.747 1.000 0.778 N 1.585 10 residues pruned to eliminate duplicates Z: 13 9.539 1.675 0.755 0.714 0.750 0.417 N 1.029 13 residues pruned to eliminate duplicates Z: 11 12.848 1.769 0.853 0.704 0.800 0.600 CB 1.286 11 residues pruned to eliminate duplicates Z: 9 7.251 1.773 1.190 0.377 0.625 0.500 N 1.204 8 residues pruned to eliminate duplicates Z: 11 29.997 2.463 0.619 0.861 1.000 0.800 CB 1.748 15 residues pruned to eliminate duplicates Z: 14 22.084 2.223 0.411 0.897 1.000 0.923 CB 1.398 14 residues pruned to eliminate duplicates Z: 16 17.599 2.101 0.427 0.683 0.800 0.467 CB 1.602 16 residues pruned to eliminate duplicates Z: 17 19.684 2.146 0.565 0.680 0.812 0.562 CB 1.528 12 residues pruned to eliminate duplicates Z: 14 24.808 2.246 0.580 0.846 0.923 0.923 CB 1.561 17 residues pruned to eliminate duplicates Z: 13 28.236 2.301 0.507 0.930 0.917 0.917 CB 1.793 13 residues pruned to eliminate duplicates Z: 16 20.544 2.121 0.471 0.682 0.933 0.667 CB 1.542 16 residues pruned to eliminate duplicates Z: 12 13.551 2.076 0.565 0.640 0.818 0.636 CB 1.349 12 residues pruned to eliminate duplicates Z: 12 15.124 2.116 0.555 0.512 0.909 0.545 CB 1.506 12 residues pruned to eliminate duplicates Z: 14 21.603 2.248 0.582 0.786 0.923 0.846 CB 1.418 14 residues pruned to eliminate duplicates Z: 11 16.360 2.168 0.307 0.826 0.900 0.800 O 1.530 11 residues pruned to eliminate duplicates Z: 7 3.273 1.799 0.290 0.083 0.833 0.333 CB 1.185 Z: 6 3.417 1.278 0.183 0.816 0.800 0.400 CA 0.960 6 residues pruned to eliminate duplicates Z: 9 3.457 1.795 0.085 0.114 0.875 0.125 CB 1.169 7 residues pruned to eliminate duplicates Z: 6 9.672 1.900 0.547 0.768 0.800 0.800 N 1.451 6 residues pruned to eliminate duplicates Z: 7 9.474 1.907 0.212 0.799 1.000 0.833 CB 1.287 7 residues pruned to eliminate duplicates Z: 6 12.028 1.959 0.533 0.662 1.000 0.600 CB 1.542 6 residues pruned to eliminate duplicates Z: 8 2.477 1.567 0.532 0.270 0.571 0.000 CB 0.886 Z: 6 3.745 1.666 0.487 0.388 0.600 0.000 N 1.268 5 residues pruned to eliminate duplicates Z: 6 3.747 1.496 0.051 0.509 1.000 0.200 O 1.056 5 residues pruned to eliminate duplicates Z: 6 3.659 1.580 0.260 0.365 1.000 0.400 N 0.951 Z: 8 6.486 1.471 0.424 0.452 1.000 0.143 N 1.229 6 residues pruned to eliminate duplicates Z: 6 2.996 1.408 0.642 0.631 0.800 0.600 N 0.641 6 residues pruned to eliminate duplicates Z: 9 8.204 1.627 0.324 0.803 1.000 0.875 O 1.033 Z: 9 12.340 1.728 0.535 0.824 1.000 1.000 O 1.242 9 residues pruned to eliminate duplicates Z: 8 6.584 1.724 0.285 0.707 0.857 0.429 O 1.086 8 residues pruned to eliminate duplicates Z: 8 7.760 1.668 0.684 0.550 0.857 0.571 CB 1.160 8 residues pruned to eliminate duplicates Z: 11 5.589 1.687 0.481 0.434 0.700 0.300 CB 1.082 11 residues pruned to eliminate duplicates 7 0.592 1.167 0.586 0.319 0.667 0.333 CB 0.239 ? Z: 10 4.883 1.662 0.194 0.292 0.778 0.333 CB 1.332 10 residues pruned to eliminate duplicates Z: 10 5.130 1.688 0.594 0.359 0.667 0.222 CB 1.109 10 residues pruned to eliminate duplicates Z: 10 3.866 1.660 0.339 0.350 0.667 0.222 CB 1.024 10 residues pruned to eliminate duplicates Z: 7 5.485 1.979 0.428 0.253 0.833 0.000 CB 1.262 7 residues pruned to eliminate duplicates Z: 10 7.481 2.105 0.552 0.262 0.667 0.222 N 1.502 Z: 6 4.149 1.519 0.240 0.360 1.000 0.600 O 1.145 9 residues pruned to eliminate duplicates Z: 8 6.286 2.143 0.383 0.216 0.714 0.143 N 1.567 7 residues pruned to eliminate duplicates Z: 11 8.146 2.121 0.106 0.307 0.800 0.300 N 1.701 8 residues pruned to eliminate duplicates Z: 6 3.522 1.663 0.458 0.392 0.800 0.800 N 0.911 6 residues pruned to eliminate duplicates Z: 19 17.732 2.141 0.365 0.462 0.889 0.389 CB 1.672 40 residues pruned to eliminate duplicates Z: 7 3.965 1.554 0.199 0.396 0.833 0.667 CB 1.164 7 residues pruned to eliminate duplicates Z: 12 18.713 2.161 0.395 0.666 0.909 0.636 CB 1.766 12 residues pruned to eliminate duplicates Z: 15 14.090 1.904 0.475 0.741 0.786 0.643 CB 1.376 14 residues pruned to eliminate duplicates Z: 14 14.669 1.954 0.332 0.742 0.846 0.769 O 1.487 14 residues pruned to eliminate duplicates Z: 12 19.437 2.087 0.483 0.733 0.909 0.636 N 1.688 12 residues pruned to eliminate duplicates Z: 6 5.267 1.870 0.474 0.567 0.600 0.600 N 1.335 6 residues pruned to eliminate duplicates Z: 17 7.069 1.789 0.373 0.323 0.625 0.375 N 1.400 17 residues pruned to eliminate duplicates Z: 15 16.702 2.151 0.348 0.528 0.857 0.500 N 1.747 15 residues pruned to eliminate duplicates Z: 12 15.406 2.118 0.213 0.573 1.000 0.727 N 1.685 12 residues pruned to eliminate duplicates Z: 13 10.611 1.964 0.416 0.515 0.750 0.417 N 1.447 Z: 11 12.076 1.997 0.234 0.790 0.900 0.800 O 1.335 24 residues pruned to eliminate duplicates Z: 25 13.269 1.963 0.299 0.407 0.792 0.458 N 1.481 25 residues pruned to eliminate duplicates Z: 12 20.542 2.177 0.261 0.913 1.000 0.909 CB 1.596 13 residues pruned to eliminate duplicates Z: 14 20.243 2.061 0.577 0.826 0.923 0.769 CB 1.412 14 residues pruned to eliminate duplicates Z: 19 13.618 1.862 0.256 0.598 0.833 0.500 CB 1.500 13 residues pruned to eliminate duplicates Z: 14 18.890 2.012 0.593 0.894 0.923 0.769 CB 1.270 14 residues pruned to eliminate duplicates Z: 7 2.193 1.564 -0.040 0.218 0.667 0.333 CB 1.247 7 residues pruned to eliminate duplicates Z: 15 20.432 2.096 0.391 0.717 1.000 0.643 CB 1.539 15 residues pruned to eliminate duplicates Z: 7 9.058 1.977 0.515 0.801 1.000 0.833 CB 0.949 7 residues pruned to eliminate duplicates Z: 11 9.860 1.894 0.482 0.660 0.800 0.600 N 1.197 11 residues pruned to eliminate duplicates Z: 9 16.136 2.297 0.432 0.456 1.000 0.375 N 1.814 9 residues pruned to eliminate duplicates Z: 12 8.454 2.093 0.322 0.375 0.727 0.545 CB 1.449 12 residues pruned to eliminate duplicates Z: 10 11.625 2.117 0.825 0.498 0.778 0.556 N 1.292 10 residues pruned to eliminate duplicates Z: 15 9.486 1.978 0.542 0.482 0.714 0.500 CB 1.185 15 residues pruned to eliminate duplicates Z: 11 15.172 2.091 0.672 0.533 0.800 0.500 CB 1.661 11 residues pruned to eliminate duplicates Z: 14 20.187 2.192 0.441 0.764 0.846 0.769 CB 1.656 14 residues pruned to eliminate duplicates Z: 15 25.652 2.076 0.509 0.880 1.000 0.929 CB 1.586 16 residues pruned to eliminate duplicates Z: 15 25.037 2.068 0.479 0.857 1.000 0.857 CB 1.611 15 residues pruned to eliminate duplicates Z: 6 9.022 2.185 0.491 0.652 0.800 0.800 CB 1.344 6 residues pruned to eliminate duplicates Z: 9 5.755 1.916 0.192 0.435 0.875 0.500 CB 1.090 9 residues pruned to eliminate duplicates Z: 10 11.621 2.112 0.283 0.652 0.778 0.556 CB 1.595 10 residues pruned to eliminate duplicates Z: 17 5.732 1.933 0.121 0.428 0.812 0.625 CB 0.877 17 residues pruned to eliminate duplicates Z: 7 10.064 1.941 0.463 0.703 0.833 0.667 CB 1.443 7 residues pruned to eliminate duplicates 152 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 7 E: 6 F: 6 G: 8 H: 12 I: 13 J: 9 K: 7 L: 9 M: 18 N: 22 O: 15 CC for partial structure against native data = 15.33 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.604, Connect. = 0.587 for dens.mod. cycle 1 = 0.300, Contrast = 0.707, Connect. = 0.624 for dens.mod. cycle 2 = 0.300, Contrast = 0.750, Connect. = 0.662 for dens.mod. cycle 3 = 0.300, Contrast = 0.744, Connect. = 0.673 for dens.mod. cycle 4 = 0.300, Contrast = 0.739, Connect. = 0.680 for dens.mod. cycle 5 = 0.300, Contrast = 0.734, Connect. = 0.684 for dens.mod. cycle 6 = 0.300, Contrast = 0.729, Connect. = 0.688 for dens.mod. cycle 7 = 0.300, Contrast = 0.724, Connect. = 0.690 for dens.mod. cycle 8 = 0.300, Contrast = 0.720, Connect. = 0.692 for dens.mod. cycle 9 = 0.300, Contrast = 0.716, Connect. = 0.693 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1594 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 328 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 22.271 2.159 0.454 0.811 0.867 0.800 CB 1.612 B: 6 3.350 2.109 -0.061 0.742 0.800 0.800 CB 0.761 C: 13 17.984 2.254 0.629 0.860 0.917 0.833 CB 1.134 D: 12 13.714 2.162 0.726 0.856 0.909 0.636 CB 0.898 12 residues pruned to eliminate duplicates E: 7 7.999 2.025 0.148 0.810 1.000 0.500 CB 1.072 F: 12 11.075 2.186 0.320 0.713 0.909 0.545 CB 1.049 12 residues pruned to eliminate duplicates G: 8 3.686 1.496 0.458 0.307 0.857 0.429 CB 0.924 H: 6 3.740 1.595 -0.002 0.465 1.000 0.600 CB 1.088 I: 10 11.023 1.952 0.555 0.713 0.889 0.556 CB 1.124 J: 9 4.925 1.682 0.082 0.385 0.875 0.500 CB 1.235 8 residues pruned to eliminate duplicates K: 7 10.732 1.952 0.368 0.718 0.833 0.667 CB 1.616 L: 7 3.190 1.727 0.120 0.315 0.833 0.833 CB 0.991 M: 14 14.073 2.186 0.074 0.797 0.923 0.692 CB 1.389 15 residues pruned to eliminate duplicates N: 10 5.572 1.823 0.295 0.279 0.778 0.444 N 1.300 O: 14 18.201 2.166 0.270 0.908 1.000 0.923 CB 1.304 14 residues pruned to eliminate duplicates P: 7 9.603 1.864 0.686 0.783 0.833 0.833 CB 1.166 Q: 9 7.493 1.896 0.557 0.285 0.750 0.500 CB 1.525 R: 13 20.272 2.276 0.259 0.922 1.000 0.917 CB 1.437 13 residues pruned to eliminate duplicates S: 12 5.305 1.870 0.504 0.250 0.727 0.273 CB 1.042 T: 10 5.925 1.958 0.081 0.288 0.889 0.333 CB 1.331 U: 11 12.947 2.260 0.641 0.785 0.900 0.700 CB 0.954 11 residues pruned to eliminate duplicates V: 10 10.490 1.919 0.245 0.849 1.000 0.556 CB 1.085 9 residues pruned to eliminate duplicates W: 13 13.847 2.201 0.316 0.898 1.000 0.833 CB 0.987 13 residues pruned to eliminate duplicates X: 14 17.114 2.163 0.220 0.898 1.000 0.923 CB 1.286 13 residues pruned to eliminate duplicates Y: 14 21.782 2.363 0.419 0.852 0.923 0.769 CB 1.444 14 residues pruned to eliminate duplicates Z: 13 9.568 1.831 0.246 0.728 0.750 0.583 CB 1.315 Z: 8 12.626 1.886 0.395 0.845 1.000 0.857 CB 1.348 14 residues pruned to eliminate duplicates Z: 9 3.635 1.585 0.735 0.678 0.750 0.625 CB 0.529 Z: 7 4.322 1.746 0.244 0.611 0.667 0.500 N 1.097 Z: 18 8.594 1.854 0.425 0.379 0.647 0.412 N 1.386 12 residues pruned to eliminate duplicates Z: 14 3.986 1.702 0.393 0.268 0.538 0.231 CB 1.127 Z: 7 5.296 1.676 0.487 0.373 0.833 0.500 N 1.193 Z: 7 5.754 1.598 0.472 0.636 0.833 0.500 N 1.055 Z: 11 13.975 2.151 0.591 0.765 0.800 0.800 CB 1.276 25 residues pruned to eliminate duplicates Z: 12 10.542 2.037 0.499 0.851 1.000 0.909 CB 0.770 Z: 9 3.943 1.828 0.332 0.422 0.750 0.375 CB 0.828 Z: 6 3.339 1.787 0.096 0.100 1.000 0.600 N 1.271 Z: 11 7.502 1.767 0.364 0.412 0.900 0.600 CB 1.200 Z: 8 9.982 2.218 0.104 0.770 1.000 0.857 CB 1.213 10 residues pruned to eliminate duplicates Z: 6 2.354 1.413 0.290 0.462 0.800 0.800 CB 0.750 Z: 7 3.255 1.835 -0.006 0.353 0.667 0.667 O 1.281 Z: 6 3.544 1.609 0.266 0.326 0.800 0.600 CB 1.176 Z: 9 11.325 1.803 0.295 0.746 1.000 0.750 CB 1.376 Z: 17 10.644 1.847 0.437 0.373 0.875 0.438 N 1.314 23 residues pruned to eliminate duplicates Z: 10 5.624 1.737 0.327 0.409 0.778 0.333 O 1.151 7 residues pruned to eliminate duplicates Z: 6 2.019 1.358 0.181 0.353 0.800 0.400 CB 0.825 Z: 8 2.284 1.469 0.186 0.279 0.571 0.286 CB 1.114 6 1.880 1.389 0.260 0.298 0.600 0.600 CB 1.003 ? 6 1.662 1.613 0.032 0.300 0.600 0.400 CB 0.931 ? 6 1.197 1.495 0.139 0.295 0.600 0.400 CB 0.659 ? Z: 6 13.731 1.885 0.908 0.695 1.000 0.800 CB 1.429 Z: 6 4.200 1.813 0.381 0.578 0.800 0.600 CB 0.870 6 residues pruned to eliminate duplicates Z: 12 13.828 1.871 0.844 0.856 0.909 0.636 CB 0.981 12 residues pruned to eliminate duplicates Z: 6 2.696 1.347 0.087 0.435 0.800 0.800 O 1.101 Z: 15 26.937 2.264 0.522 0.821 0.929 0.714 CB 1.702 15 residues pruned to eliminate duplicates Z: 6 2.854 1.874 0.103 0.211 0.600 0.400 CB 1.447 Z: 7 4.155 1.601 0.509 0.778 0.833 0.833 N 0.659 Z: 6 2.316 1.571 0.089 0.440 1.000 0.400 CB 0.644 Z: 7 4.414 1.422 0.142 0.783 0.833 0.500 N 1.038 Z: 8 6.867 2.039 0.546 0.706 0.571 0.571 N 1.195 8 residues pruned to eliminate duplicates Z: 9 3.050 1.816 0.303 0.271 0.625 0.375 CB 0.946 Z: 10 3.655 1.720 0.781 0.488 0.556 0.556 CB 0.725 10 residues pruned to eliminate duplicates Z: 10 2.470 1.493 0.359 0.248 0.667 0.444 CB 0.814 Z: 8 2.402 1.674 0.201 0.307 0.571 0.429 CB 0.979 Z: 7 6.551 1.495 0.879 0.410 0.833 0.333 CA 1.255 Z: 7 3.342 1.458 0.501 0.083 1.000 0.833 O 1.069 Z: 13 9.225 1.924 0.256 0.583 0.833 0.667 CB 1.221 13 residues pruned to eliminate duplicates Z: 8 3.161 1.525 0.399 0.288 0.714 0.286 CB 0.995 Z: 6 2.661 1.161 0.649 0.565 0.800 0.400 CB 0.729 Z: 10 3.468 1.551 0.310 0.370 0.667 0.556 CB 0.981 Z: 7 3.752 1.595 0.453 0.537 0.833 0.667 CB 0.765 Z: 6 2.079 1.683 -0.074 0.241 0.600 0.200 O 1.342 Z: 6 3.660 1.897 0.068 0.466 0.600 0.600 O 1.395 6 residues pruned to eliminate duplicates 8 1.936 1.261 0.432 0.245 0.571 0.429 O 0.953 ? Z: 6 4.230 1.323 0.802 0.544 1.000 0.600 N 0.761 Z: 8 8.898 2.043 0.637 0.485 0.714 0.714 CB 1.429 Z: 8 8.276 1.902 0.441 0.615 0.714 0.429 O 1.433 8 residues pruned to eliminate duplicates Z: 9 2.696 1.574 0.127 0.369 0.875 0.500 CB 0.707 Z: 6 4.000 1.455 0.807 0.278 0.800 0.400 CB 1.093 6 1.357 1.348 -0.183 0.202 1.000 0.200 CB 0.784 ? Z: 11 7.069 1.750 0.176 0.675 0.900 0.600 CB 1.027 6 residues pruned to eliminate duplicates Z: 6 4.465 1.354 0.350 0.524 1.000 0.600 N 1.068 Z: 9 3.020 1.405 0.249 0.425 0.750 0.375 O 0.877 5 residues pruned to eliminate duplicates Z: 6 2.084 1.628 0.077 0.249 0.800 0.400 CB 0.887 Z: 7 5.624 1.847 0.263 0.373 0.833 0.500 CB 1.352 Using tripeptides from previous cycle as seeds Z: 7 4.292 1.979 -0.078 0.341 0.833 0.500 CB 1.371 7 residues pruned to eliminate duplicates Z: 6 2.189 1.407 0.555 0.298 0.800 0.400 CB 0.701 Z: 7 13.492 2.034 0.858 0.742 0.833 0.500 CB 1.408 7 residues pruned to eliminate duplicates Z: 9 9.879 1.953 0.356 0.528 0.875 0.625 CB 1.466 8 residues pruned to eliminate duplicates Z: 7 18.450 2.190 0.448 0.854 1.000 0.833 CB 1.754 6 residues pruned to eliminate duplicates Z: 7 14.733 2.113 0.264 0.815 1.000 0.833 CB 1.712 7 residues pruned to eliminate duplicates Z: 9 13.428 2.061 0.771 0.564 0.750 0.625 CB 1.629 7 residues pruned to eliminate duplicates Z: 10 18.278 1.957 0.457 0.868 1.000 0.778 CB 1.562 8 residues pruned to eliminate duplicates Z: 8 15.049 2.015 0.506 0.853 0.857 0.714 CB 1.616 8 residues pruned to eliminate duplicates Z: 12 12.698 1.773 0.504 0.660 0.909 0.727 CB 1.362 10 residues pruned to eliminate duplicates Z: 10 13.770 1.846 0.284 0.876 1.000 0.889 O 1.407 10 residues pruned to eliminate duplicates Z: 8 3.473 1.678 0.384 0.244 0.714 0.429 N 1.064 Z: 12 26.114 2.407 0.587 0.865 0.909 0.909 CB 1.660 13 residues pruned to eliminate duplicates Z: 10 24.575 2.500 0.467 0.912 1.000 1.000 CB 1.582 10 residues pruned to eliminate duplicates Z: 16 16.029 2.161 0.415 0.712 0.800 0.667 CB 1.396 16 residues pruned to eliminate duplicates Z: 14 23.105 2.355 0.540 0.761 0.846 0.538 CB 1.656 14 residues pruned to eliminate duplicates Z: 14 25.491 2.292 0.546 0.807 0.923 0.846 CB 1.654 16 residues pruned to eliminate duplicates Z: 14 20.040 2.202 0.546 0.794 0.923 0.846 CB 1.367 14 residues pruned to eliminate duplicates Z: 18 21.542 2.222 0.430 0.661 0.824 0.529 CB 1.721 13 residues pruned to eliminate duplicates Z: 14 23.915 2.262 0.334 0.872 1.000 0.846 CB 1.602 14 residues pruned to eliminate duplicates Z: 15 21.531 2.286 0.423 0.765 0.929 0.714 CB 1.506 15 residues pruned to eliminate duplicates Z: 15 18.253 2.312 0.437 0.751 0.786 0.643 CB 1.494 15 residues pruned to eliminate duplicates Z: 14 24.520 2.388 0.356 0.900 1.000 0.846 CB 1.500 18 residues pruned to eliminate duplicates Z: 7 4.692 1.391 0.481 0.441 1.000 0.333 O 0.989 Z: 6 6.754 1.527 0.629 0.655 0.800 0.400 CA 1.314 Z: 6 7.238 1.566 0.676 0.639 0.800 0.600 N 1.353 6 residues pruned to eliminate duplicates Z: 6 4.619 1.393 0.876 0.385 0.800 0.400 O 1.117 6 residues pruned to eliminate duplicates Z: 7 4.101 1.448 0.422 0.436 0.833 0.667 N 1.042 6 residues pruned to eliminate duplicates Z: 7 7.090 1.382 0.507 0.633 1.000 0.500 O 1.227 7 residues pruned to eliminate duplicates Z: 7 8.701 1.884 0.581 0.772 0.833 0.833 O 1.124 7 residues pruned to eliminate duplicates Z: 8 13.969 1.999 0.452 0.720 1.000 0.714 CB 1.491 8 residues pruned to eliminate duplicates Z: 10 12.757 1.766 0.457 0.820 1.000 1.000 CB 1.252 9 residues pruned to eliminate duplicates Z: 9 14.309 1.897 0.549 0.833 1.000 0.875 CB 1.292 10 residues pruned to eliminate duplicates Z: 9 13.689 1.911 0.442 0.837 1.000 0.875 CB 1.313 9 residues pruned to eliminate duplicates Z: 9 12.552 1.903 0.327 0.800 1.000 0.500 O 1.353 9 residues pruned to eliminate duplicates Z: 9 7.874 1.770 0.236 0.622 0.875 0.375 O 1.296 9 residues pruned to eliminate duplicates Z: 12 6.309 1.823 0.532 0.178 0.727 0.182 O 1.381 11 residues pruned to eliminate duplicates Z: 7 2.733 1.545 0.566 0.108 0.667 0.000 N 1.138 7 residues pruned to eliminate duplicates Z: 11 7.387 1.868 0.457 0.242 0.900 0.300 N 1.285 11 residues pruned to eliminate duplicates Z: 11 5.022 1.883 0.280 0.161 0.700 0.300 N 1.424 11 residues pruned to eliminate duplicates Z: 10 6.813 1.883 0.223 0.369 0.778 0.222 CB 1.457 10 residues pruned to eliminate duplicates Z: 11 12.379 2.197 0.171 0.654 0.800 0.700 CB 1.648 11 residues pruned to eliminate duplicates Z: 13 12.062 2.144 0.198 0.483 0.833 0.333 N 1.655 13 residues pruned to eliminate duplicates Z: 6 5.322 1.553 0.342 0.444 1.000 1.000 CA 1.210 6 residues pruned to eliminate duplicates Z: 9 8.641 2.281 0.018 0.534 0.875 0.500 CB 1.454 9 residues pruned to eliminate duplicates Z: 15 13.555 2.053 0.342 0.459 0.857 0.357 N 1.599 14 residues pruned to eliminate duplicates Z: 6 3.117 1.766 0.034 0.208 0.800 0.400 CB 1.348 Z: 9 7.146 2.022 -0.011 0.832 0.875 0.750 O 1.085 6 residues pruned to eliminate duplicates Z: 11 13.317 2.016 0.168 0.847 1.000 0.800 O 1.327 11 residues pruned to eliminate duplicates Z: 14 10.150 1.924 0.761 0.590 0.769 0.462 CB 0.990 14 residues pruned to eliminate duplicates Z: 14 14.697 1.939 0.395 0.699 0.923 0.692 O 1.361 13 residues pruned to eliminate duplicates Z: 11 17.561 2.045 0.544 0.854 1.000 0.800 CB 1.299 11 residues pruned to eliminate duplicates Z: 10 11.507 1.934 0.384 0.853 0.889 0.889 O 1.192 10 residues pruned to eliminate duplicates Z: 8 15.323 2.154 0.607 0.825 1.000 1.000 CB 1.263 8 residues pruned to eliminate duplicates Z: 11 9.686 2.087 0.528 0.698 0.700 0.500 CB 1.145 11 residues pruned to eliminate duplicates Z: 10 7.696 2.026 0.752 0.584 0.556 0.444 CB 1.200 10 residues pruned to eliminate duplicates Z: 17 16.603 2.013 0.364 0.636 0.938 0.562 CB 1.420 11 residues pruned to eliminate duplicates Z: 12 19.611 2.021 0.491 0.865 0.909 0.636 CB 1.581 12 residues pruned to eliminate duplicates Z: 20 11.551 2.005 0.286 0.530 0.789 0.526 CB 1.264 20 residues pruned to eliminate duplicates Z: 16 16.579 2.078 0.325 0.693 0.933 0.667 CB 1.397 16 residues pruned to eliminate duplicates Z: 10 2.958 1.715 0.189 0.292 0.667 0.222 CB 0.916 10 residues pruned to eliminate duplicates Z: 6 2.677 1.781 -0.090 0.426 0.800 0.400 CB 0.997 6 residues pruned to eliminate duplicates Z: 14 8.200 1.883 0.445 0.352 0.846 0.154 CB 1.160 14 residues pruned to eliminate duplicates Z: 8 3.087 1.683 -0.019 0.326 0.857 0.286 CB 0.998 8 residues pruned to eliminate duplicates Z: 7 2.766 1.644 -0.051 0.368 0.667 0.167 CB 1.251 7 residues pruned to eliminate duplicates Z: 11 5.058 1.882 0.216 0.453 0.800 0.400 N 0.917 Z: 13 14.403 1.979 0.261 0.814 0.833 0.750 CB 1.522 33 residues pruned to eliminate duplicates Z: 9 15.755 1.916 0.705 0.881 1.000 0.750 N 1.235 9 residues pruned to eliminate duplicates Z: 10 14.567 2.149 0.619 0.567 0.889 0.556 N 1.472 10 residues pruned to eliminate duplicates Z: 13 13.649 2.148 0.749 0.678 0.750 0.667 CB 1.187 11 residues pruned to eliminate duplicates Z: 14 21.263 2.171 0.575 0.816 0.846 0.692 CB 1.548 13 residues pruned to eliminate duplicates Z: 14 22.872 2.112 0.288 0.838 1.000 0.769 CB 1.742 14 residues pruned to eliminate duplicates Z: 14 14.688 1.987 0.190 0.818 0.923 0.769 CB 1.416 14 residues pruned to eliminate duplicates Z: 7 7.076 2.050 0.205 0.619 0.667 0.500 CB 1.568 7 residues pruned to eliminate duplicates Z: 15 8.931 1.985 0.064 0.423 0.929 0.643 CB 1.319 15 residues pruned to eliminate duplicates Z: 13 10.075 1.896 0.329 0.649 0.833 0.667 CB 1.205 13 residues pruned to eliminate duplicates Z: 7 5.196 2.070 0.291 0.674 0.500 0.500 CB 1.352 7 residues pruned to eliminate duplicates 151 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 8 D: 6 E: 7 F: 9 G: 13 H: 7 I: 7 J: 9 K: 20 L: 21 M: 15 N: 16 CC for partial structure against native data = 14.76 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.610, Connect. = 0.595 for dens.mod. cycle 1 = 0.300, Contrast = 0.717, Connect. = 0.630 for dens.mod. cycle 2 = 0.300, Contrast = 0.759, Connect. = 0.667 for dens.mod. cycle 3 = 0.300, Contrast = 0.751, Connect. = 0.676 for dens.mod. cycle 4 = 0.300, Contrast = 0.747, Connect. = 0.682 for dens.mod. cycle 5 = 0.300, Contrast = 0.742, Connect. = 0.686 for dens.mod. cycle 6 = 0.300, Contrast = 0.738, Connect. = 0.689 for dens.mod. cycle 7 = 0.300, Contrast = 0.732, Connect. = 0.692 for dens.mod. cycle 8 = 0.300, Contrast = 0.728, Connect. = 0.693 for dens.mod. cycle 9 = 0.300, Contrast = 0.724, Connect. = 0.695 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1625 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 331 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 4.834 1.799 0.181 0.345 0.818 0.364 CB 0.993 B: 13 28.795 2.476 0.534 0.821 0.917 0.833 CB 1.807 C: 12 14.771 1.997 0.537 0.764 0.909 0.727 CB 1.262 D: 13 18.079 2.025 0.729 0.764 0.833 0.667 CB 1.415 E: 14 21.919 2.190 0.372 0.851 1.000 0.846 CB 1.498 13 residues pruned to eliminate duplicates F: 10 12.459 2.029 0.373 0.657 1.000 0.667 CB 1.288 G: 11 15.579 1.923 0.619 0.836 0.900 0.700 CB 1.317 11 residues pruned to eliminate duplicates H: 9 11.857 2.071 0.317 0.774 1.000 0.750 CB 1.207 8 residues pruned to eliminate duplicates I: 14 17.120 2.107 0.545 0.879 1.000 0.846 CB 1.058 J: 6 8.001 1.961 0.546 0.821 0.800 0.800 CB 1.117 6 residues pruned to eliminate duplicates K: 7 9.019 1.714 0.428 0.728 1.000 0.500 N 1.225 L: 9 3.839 1.661 0.568 0.250 0.625 0.250 CB 1.112 M: 12 14.109 2.118 0.399 0.691 0.909 0.818 CB 1.327 12 residues pruned to eliminate duplicates N: 14 20.316 2.277 0.370 0.829 0.923 0.846 CB 1.472 14 residues pruned to eliminate duplicates O: 8 5.310 1.642 0.287 0.658 0.857 0.714 CB 0.957 P: 7 8.868 2.243 1.208 0.784 0.667 0.667 CB 0.854 Q: 13 25.470 2.130 0.667 0.905 1.000 0.917 CB 1.474 12 residues pruned to eliminate duplicates R: 6 6.777 1.944 0.604 0.511 0.600 0.200 CB 1.603 S: 9 9.051 1.902 0.539 0.457 0.875 0.500 CB 1.305 T: 8 11.832 1.810 0.704 0.801 0.857 0.714 N 1.300 U: 11 9.672 1.636 0.524 0.886 1.000 0.700 CB 0.885 V: 11 10.122 1.756 0.317 0.734 0.900 0.500 CB 1.246 11 residues pruned to eliminate duplicates W: 7 8.006 1.914 0.412 0.847 0.833 0.833 CB 1.077 7 residues pruned to eliminate duplicates X: 13 4.709 1.700 0.089 0.353 0.917 0.500 CB 0.939 13 residues pruned to eliminate duplicates Y: 11 11.855 1.999 0.114 0.657 1.000 0.600 CB 1.455 10 residues pruned to eliminate duplicates Z: 7 3.743 1.946 -0.222 0.362 0.833 0.500 O 1.405 Z: 9 8.429 1.938 0.352 0.500 0.875 0.375 N 1.300 Z: 8 3.830 1.544 0.260 0.333 0.857 0.571 CB 1.042 Z: 6 3.120 1.425 0.088 0.740 0.800 0.600 CB 0.907 Z: 13 10.828 1.956 0.404 0.541 0.667 0.500 CB 1.640 13 residues pruned to eliminate duplicates Z: 6 4.188 1.788 -0.138 0.480 1.000 0.800 CB 1.241 Z: 6 4.911 1.417 0.676 0.509 0.800 0.400 O 1.146 Z: 12 14.307 2.103 0.349 0.613 0.818 0.636 CB 1.670 12 residues pruned to eliminate duplicates Z: 6 3.443 2.227 -0.141 0.262 0.800 0.600 CB 1.320 Z: 7 4.106 1.879 0.336 0.315 0.500 0.500 CB 1.639 7 residues pruned to eliminate duplicates Z: 11 16.017 2.219 0.361 0.794 1.000 0.800 CB 1.296 11 residues pruned to eliminate duplicates Z: 9 4.498 1.597 0.112 0.332 0.875 0.500 N 1.231 6 1.966 1.880 -0.321 0.275 1.000 0.600 CB 0.888 ? Z: 6 4.946 1.789 0.056 0.496 1.000 0.600 CB 1.176 Z: 7 7.657 2.207 0.334 0.647 0.667 0.667 N 1.388 7 residues pruned to eliminate duplicates Z: 6 2.134 1.486 0.502 0.300 0.600 0.400 CB 0.891 Z: 10 6.134 1.543 0.870 0.431 0.667 0.333 N 1.142 6 0.983 1.575 0.031 0.280 0.600 0.600 CB 0.578 ? 7 1.870 1.672 0.084 0.246 0.500 0.167 N 1.130 ? Z: 10 4.226 1.491 0.317 0.364 0.778 0.556 N 1.067 Z: 8 8.562 1.915 0.179 0.622 0.857 0.857 CB 1.491 9 residues pruned to eliminate duplicates Z: 6 4.059 1.708 0.354 0.284 0.800 0.400 CB 1.251 Z: 8 6.160 1.891 0.184 0.516 0.857 0.714 CB 1.194 7 residues pruned to eliminate duplicates 6 1.028 1.722 0.052 0.554 0.800 0.600 CB 0.301 ? Z: 7 3.098 1.974 0.249 0.422 0.667 0.333 CB 0.835 Z: 11 4.911 1.809 0.538 0.309 0.700 0.400 CB 0.985 Z: 10 5.541 2.081 0.214 0.653 0.889 0.556 CB 0.713 Z: 7 8.130 1.949 0.642 0.317 0.833 0.333 CB 1.523 Z: 6 5.859 1.810 0.304 0.787 0.800 0.600 CB 1.078 6 residues pruned to eliminate duplicates Z: 6 5.445 1.898 0.677 0.549 0.800 0.800 CB 0.912 7 1.329 1.508 0.542 0.221 0.333 0.333 CB 0.970 ? Z: 15 2.578 1.755 0.083 0.244 0.500 0.429 CB 0.974 15 residues pruned to eliminate duplicates Z: 8 2.066 1.480 0.441 0.334 0.857 0.571 CB 0.513 Z: 12 22.239 2.194 0.797 0.758 0.909 0.636 N 1.488 13 residues pruned to eliminate duplicates 6 0.749 1.292 -0.200 0.420 0.600 0.400 CB 0.587 ? Z: 7 11.535 2.052 0.726 0.563 0.833 0.833 CB 1.500 7 residues pruned to eliminate duplicates Z: 6 2.525 1.975 -0.200 0.780 0.800 0.600 CB 0.698 6 1.628 0.961 0.414 0.291 0.800 0.400 O 0.846 ? Z: 7 3.461 1.701 0.263 0.323 0.833 0.500 CB 0.959 Z: 7 3.566 1.618 0.246 0.427 0.833 0.333 CB 0.934 Z: 8 3.824 1.706 0.011 0.511 0.857 0.571 O 0.967 Z: 10 2.781 1.158 0.546 0.338 0.778 0.222 CB 0.794 Z: 10 12.203 2.109 0.752 0.767 1.000 0.778 CB 0.869 10 residues pruned to eliminate duplicates Z: 10 3.042 1.347 0.375 0.337 0.667 0.556 CB 0.981 Z: 8 3.523 1.854 -0.046 0.685 1.000 0.714 CB 0.636 Z: 12 13.289 2.017 0.288 0.824 1.000 0.636 CB 1.165 12 residues pruned to eliminate duplicates 6 0.803 1.552 -0.060 0.492 0.600 0.400 CB 0.414 ? Z: 10 3.173 1.568 0.307 0.372 0.667 0.333 CB 0.887 Z: 6 2.517 1.838 0.176 0.482 0.600 0.600 CB 0.884 Z: 10 5.442 1.715 0.332 0.276 0.778 0.444 CB 1.317 Z: 6 4.244 1.689 0.183 0.445 0.800 0.200 CB 1.256 4 residues pruned to eliminate duplicates Z: 7 2.599 1.227 0.532 0.468 0.667 0.333 CB 0.875 Z: 6 2.677 1.457 0.194 0.324 0.800 0.400 N 1.044 Using tripeptides from previous cycle as seeds Z: 7 3.975 1.440 0.524 0.581 0.667 0.167 N 1.026 6 residues pruned to eliminate duplicates Z: 7 7.093 1.604 0.443 0.791 0.833 0.667 N 1.162 7 residues pruned to eliminate duplicates Z: 7 7.888 1.612 0.594 0.738 0.833 0.500 N 1.215 7 residues pruned to eliminate duplicates Z: 6 3.939 1.616 0.166 0.776 0.600 0.400 O 1.221 6 residues pruned to eliminate duplicates Z: 11 3.743 1.442 0.333 0.343 0.800 0.400 CB 0.913 11 residues pruned to eliminate duplicates Z: 10 3.187 1.619 0.308 0.175 0.556 0.333 N 1.339 6 1.947 1.291 0.288 0.360 0.800 0.600 N 0.761 ? Z: 6 6.829 2.032 0.024 0.459 1.000 0.600 CB 1.530 10 residues pruned to eliminate duplicates Z: 12 34.795 2.441 0.567 0.856 1.000 0.909 CB 2.022 12 residues pruned to eliminate duplicates Z: 14 27.027 2.343 0.502 0.834 0.923 0.846 O 1.731 14 residues pruned to eliminate duplicates Z: 14 27.657 2.302 0.528 0.806 1.000 0.769 CB 1.670 14 residues pruned to eliminate duplicates Z: 9 12.283 2.195 0.418 0.541 0.750 0.625 N 1.787 7 residues pruned to eliminate duplicates Z: 13 21.508 2.209 0.480 0.837 0.917 0.833 CB 1.550 13 residues pruned to eliminate duplicates Z: 12 18.230 2.277 0.507 0.736 0.727 0.636 O 1.783 12 residues pruned to eliminate duplicates Z: 15 13.004 2.174 0.255 0.600 0.714 0.429 CB 1.622 15 residues pruned to eliminate duplicates Z: 12 20.004 2.307 0.531 0.640 0.818 0.636 CB 1.831 12 residues pruned to eliminate duplicates Z: 13 21.916 2.327 0.492 0.838 0.833 0.750 CB 1.633 22 residues pruned to eliminate duplicates Z: 15 24.265 2.218 0.458 0.869 1.000 0.929 CB 1.465 15 residues pruned to eliminate duplicates Z: 16 21.685 2.122 0.429 0.710 0.933 0.667 N 1.635 13 residues pruned to eliminate duplicates Z: 7 3.354 1.286 0.228 0.370 1.000 0.500 O 0.997 Z: 6 5.239 1.427 0.643 0.633 1.000 0.400 O 0.882 Z: 6 11.244 1.920 0.561 0.617 1.000 0.400 O 1.502 Z: 7 10.898 1.889 0.509 0.736 1.000 0.667 O 1.264 6 residues pruned to eliminate duplicates Z: 9 13.002 1.835 0.308 0.782 1.000 1.000 CB 1.493 7 residues pruned to eliminate duplicates Z: 9 11.629 1.862 0.455 0.780 1.000 0.750 CB 1.185 9 residues pruned to eliminate duplicates Z: 9 9.613 1.850 0.376 0.746 0.875 0.625 CB 1.225 9 residues pruned to eliminate duplicates Z: 9 11.877 1.867 0.349 0.862 1.000 1.000 CB 1.224 9 residues pruned to eliminate duplicates Z: 9 4.010 1.664 -0.006 0.380 0.875 0.625 CB 1.113 6 residues pruned to eliminate duplicates Z: 6 6.087 1.470 0.961 0.420 0.800 0.400 N 1.283 12 residues pruned to eliminate duplicates Z: 6 4.979 1.808 0.382 0.266 0.800 0.400 CB 1.455 6 residues pruned to eliminate duplicates Z: 9 8.448 2.123 0.110 0.599 0.875 0.625 CB 1.319 9 residues pruned to eliminate duplicates Z: 11 13.138 2.065 0.286 0.741 1.000 0.700 CB 1.261 11 residues pruned to eliminate duplicates Z: 7 7.251 1.773 0.244 0.452 1.000 0.667 CB 1.409 7 residues pruned to eliminate duplicates Z: 11 11.580 2.069 0.311 0.651 1.000 0.600 CB 1.173 11 residues pruned to eliminate duplicates Z: 11 12.029 2.080 0.293 0.527 1.000 0.500 CB 1.377 11 residues pruned to eliminate duplicates Z: 8 6.562 1.953 0.374 0.249 0.714 0.286 O 1.729 Z: 16 18.004 1.946 0.508 0.775 0.867 0.733 O 1.433 19 residues pruned to eliminate duplicates Z: 13 17.216 1.988 0.589 0.811 0.917 0.667 CB 1.309 13 residues pruned to eliminate duplicates Z: 10 21.689 2.124 0.749 0.778 1.000 0.889 CB 1.523 10 residues pruned to eliminate duplicates Z: 18 12.230 2.018 0.430 0.447 0.882 0.412 CB 1.230 18 residues pruned to eliminate duplicates Z: 16 14.916 2.151 0.521 0.441 0.800 0.533 N 1.563 16 residues pruned to eliminate duplicates Z: 9 19.229 2.438 0.445 0.753 0.875 0.750 CB 1.760 9 residues pruned to eliminate duplicates Z: 7 14.452 2.589 0.557 0.693 0.833 0.500 CB 1.472 7 residues pruned to eliminate duplicates Z: 10 17.320 2.287 0.777 0.652 0.778 0.556 CB 1.585 10 residues pruned to eliminate duplicates Z: 13 17.603 2.206 0.653 0.569 0.833 0.500 N 1.563 13 residues pruned to eliminate duplicates Z: 11 11.340 2.178 0.324 0.649 0.700 0.600 CB 1.547 11 residues pruned to eliminate duplicates Z: 15 15.820 2.137 0.397 0.639 0.786 0.643 N 1.582 12 residues pruned to eliminate duplicates Z: 12 23.058 2.038 0.513 0.843 1.000 0.818 N 1.678 16 residues pruned to eliminate duplicates Z: 13 18.917 2.130 0.356 0.709 0.917 0.333 CB 1.705 11 residues pruned to eliminate duplicates Z: 11 14.135 2.108 0.481 0.660 1.000 0.500 CB 1.234 11 residues pruned to eliminate duplicates Z: 17 5.798 1.885 0.237 0.360 0.625 0.250 CB 1.157 11 residues pruned to eliminate duplicates Z: 14 18.652 2.112 0.487 0.751 0.846 0.615 CB 1.555 14 residues pruned to eliminate duplicates Z: 11 12.837 2.130 0.503 0.502 0.900 0.500 N 1.406 11 residues pruned to eliminate duplicates Z: 12 15.578 2.226 0.446 0.619 0.818 0.364 CB 1.595 12 residues pruned to eliminate duplicates Z: 7 12.931 2.366 0.764 0.499 0.833 0.667 N 1.519 7 residues pruned to eliminate duplicates Z: 10 10.541 2.147 0.489 0.437 0.778 0.667 CB 1.509 10 residues pruned to eliminate duplicates Z: 12 18.603 2.293 0.603 0.634 0.727 0.636 CB 1.851 12 residues pruned to eliminate duplicates Z: 15 17.509 2.110 0.632 0.536 0.786 0.429 N 1.670 15 residues pruned to eliminate duplicates Z: 16 15.278 2.052 0.455 0.511 0.867 0.533 CB 1.508 16 residues pruned to eliminate duplicates Z: 12 24.605 2.383 0.527 0.671 0.909 0.636 CB 1.916 12 residues pruned to eliminate duplicates Z: 6 6.556 1.862 -0.035 0.760 1.000 0.600 O 1.295 6 residues pruned to eliminate duplicates Z: 16 19.084 2.128 0.341 0.702 0.933 0.733 CB 1.539 16 residues pruned to eliminate duplicates Z: 15 14.748 2.127 0.413 0.693 0.786 0.643 CB 1.399 15 residues pruned to eliminate duplicates Z: 17 14.348 2.047 0.257 0.657 0.812 0.750 CB 1.483 17 residues pruned to eliminate duplicates Z: 9 5.213 1.776 0.243 0.470 0.750 0.500 CB 1.148 Z: 10 6.540 1.855 0.320 0.619 0.778 0.778 CB 1.023 Z: 6 5.162 2.123 -0.231 0.712 1.000 0.400 CB 1.166 6 residues pruned to eliminate duplicates Z: 10 5.317 1.852 0.000 0.702 0.778 0.667 CB 1.023 10 residues pruned to eliminate duplicates Z: 7 3.734 2.073 -0.081 0.514 0.833 0.833 CB 0.947 17 residues pruned to eliminate duplicates Z: 7 4.374 2.173 0.076 0.600 0.667 0.667 CB 1.041 7 residues pruned to eliminate duplicates Z: 11 6.260 1.870 0.217 0.483 0.800 0.300 CB 1.106 11 residues pruned to eliminate duplicates Z: 9 7.271 1.856 0.436 0.608 0.875 0.375 CB 0.995 8 residues pruned to eliminate duplicates Z: 7 5.906 1.780 0.635 0.532 0.833 0.333 CB 0.963 157 residues left after pruning, divided into chains as follows: A: 13 B: 7 C: 7 D: 6 E: 8 F: 10 G: 9 H: 7 I: 7 J: 10 K: 8 L: 16 M: 7 N: 6 O: 13 P: 23 CC for partial structure against native data = 14.61 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.603, Connect. = 0.592 for dens.mod. cycle 1 = 0.300, Contrast = 0.705, Connect. = 0.629 for dens.mod. cycle 2 = 0.300, Contrast = 0.746, Connect. = 0.664 for dens.mod. cycle 3 = 0.300, Contrast = 0.741, Connect. = 0.673 for dens.mod. cycle 4 = 0.300, Contrast = 0.739, Connect. = 0.679 for dens.mod. cycle 5 = 0.300, Contrast = 0.735, Connect. = 0.683 for dens.mod. cycle 6 = 0.300, Contrast = 0.731, Connect. = 0.687 for dens.mod. cycle 7 = 0.300, Contrast = 0.727, Connect. = 0.689 for dens.mod. cycle 8 = 0.300, Contrast = 0.723, Connect. = 0.690 for dens.mod. cycle 9 = 0.300, Contrast = 0.720, Connect. = 0.691 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1631 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 309 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 27.733 2.306 0.209 0.936 1.000 1.000 CB 1.922 B: 10 12.711 2.179 0.397 0.836 0.889 0.667 CB 1.172 C: 7 4.125 1.545 0.851 0.285 0.667 0.167 CB 1.125 D: 15 11.938 2.060 0.366 0.463 0.786 0.571 CB 1.499 E: 7 6.872 2.035 0.650 0.359 0.667 0.333 CB 1.458 F: 7 2.049 1.818 -0.134 0.284 0.667 0.667 CB 1.015 G: 7 12.828 2.195 0.359 0.777 0.833 0.667 CB 1.650 H: 7 9.156 1.791 0.597 0.757 0.833 0.833 CB 1.247 I: 8 13.538 2.344 0.391 0.855 0.857 0.714 CB 1.351 8 residues pruned to eliminate duplicates J: 10 9.909 2.159 0.205 0.375 0.889 0.333 CB 1.632 10 residues pruned to eliminate duplicates K: 7 11.775 2.403 -0.012 0.816 0.833 0.667 CB 1.847 7 residues pruned to eliminate duplicates L: 6 7.027 1.998 0.256 0.486 0.800 0.400 CB 1.588 M: 6 10.654 2.161 0.668 0.801 1.000 0.400 CB 1.016 N: 10 11.338 2.313 0.139 0.887 1.000 0.778 CB 1.034 5 residues pruned to eliminate duplicates O: 8 5.896 1.938 0.245 0.334 0.857 0.571 O 1.292 6 1.294 1.576 0.659 0.268 0.600 0.400 CB 0.480 ? P: 13 17.960 2.314 0.413 0.873 0.917 0.917 CB 1.259 19 residues pruned to eliminate duplicates Q: 6 3.621 1.752 0.176 0.756 0.600 0.600 CB 1.042 R: 9 4.887 1.672 0.163 0.707 0.750 0.625 O 0.982 S: 7 7.420 2.039 0.071 0.377 1.000 0.500 CB 1.581 7 residues pruned to eliminate duplicates T: 15 4.953 1.914 0.006 0.296 0.643 0.357 CB 1.344 U: 10 11.202 2.012 0.373 0.754 0.778 0.667 CB 1.386 10 residues pruned to eliminate duplicates V: 6 2.486 2.041 0.428 0.100 0.400 0.400 N 1.590 6 residues pruned to eliminate duplicates W: 7 5.746 1.994 0.539 0.259 0.833 0.333 CB 1.209 X: 9 6.165 2.140 0.258 0.770 1.000 0.375 CB 0.638 Y: 14 19.306 2.256 0.154 0.879 1.000 0.923 CB 1.491 14 residues pruned to eliminate duplicates Z: 12 12.881 1.993 0.387 0.899 1.000 0.818 CB 1.004 8 residues pruned to eliminate duplicates Z: 8 8.650 1.855 0.326 0.745 0.857 0.714 CB 1.247 Z: 8 3.862 1.592 0.123 0.392 0.857 0.571 CB 1.067 Z: 6 4.475 1.742 0.170 0.525 1.000 0.200 CB 0.958 Z: 8 15.453 1.982 0.686 0.754 1.000 0.571 CB 1.394 Z: 14 7.904 1.776 0.296 0.370 0.769 0.615 N 1.423 Z: 6 6.882 1.703 0.432 0.580 1.000 0.600 CB 1.168 6 1.253 1.783 0.291 0.279 0.400 0.400 CB 0.781 ? Z: 9 9.537 2.135 0.637 0.416 0.625 0.500 N 1.686 7 residues pruned to eliminate duplicates Z: 6 5.292 1.961 -0.020 0.784 0.600 0.600 N 1.598 Z: 7 9.021 1.786 0.232 0.819 1.000 1.000 CB 1.269 9 residues pruned to eliminate duplicates Z: 6 2.679 1.531 0.111 0.366 1.000 0.400 N 0.814 Z: 7 4.140 1.658 0.263 0.356 0.833 0.167 O 1.131 Z: 11 7.337 2.131 0.073 0.413 0.900 0.500 CB 1.236 11 residues pruned to eliminate duplicates Z: 8 7.212 2.043 0.825 0.228 0.857 0.286 N 1.172 8 1.704 1.216 0.353 0.244 0.857 0.429 N 0.614 ? Z: 16 13.813 1.997 0.300 0.490 0.867 0.467 CB 1.601 15 residues pruned to eliminate duplicates Z: 13 11.548 2.292 0.312 0.846 0.917 0.667 CB 0.898 13 residues pruned to eliminate duplicates Z: 6 3.152 1.519 0.114 0.300 0.800 0.600 O 1.301 Z: 8 8.388 1.966 0.484 0.519 0.857 0.286 N 1.244 Z: 11 11.901 1.943 0.514 0.831 1.000 0.800 CB 0.961 9 residues pruned to eliminate duplicates Z: 8 7.933 1.801 0.335 0.812 1.000 0.571 CB 0.951 Z: 6 7.340 1.176 1.157 0.840 1.000 0.800 O 0.965 Z: 19 8.372 1.939 0.155 0.509 0.778 0.500 CB 1.123 19 residues pruned to eliminate duplicates 8 1.788 1.254 0.176 0.262 0.714 0.429 CB 0.842 ? Z: 9 3.744 1.492 0.137 0.381 0.750 0.500 N 1.181 Z: 12 7.431 1.993 0.299 0.714 0.909 0.636 CB 0.784 9 residues pruned to eliminate duplicates Z: 6 2.803 1.315 0.203 0.451 0.800 0.400 N 1.041 Z: 10 2.825 1.699 0.481 0.377 0.556 0.222 CB 0.768 6 1.310 1.283 0.650 0.259 0.600 0.400 CB 0.607 ? Z: 8 4.248 1.813 0.548 0.254 0.714 0.571 CB 1.062 8 residues pruned to eliminate duplicates Z: 6 3.241 1.382 0.593 0.638 0.800 0.600 CB 0.723 Z: 10 4.367 1.703 0.565 0.503 0.667 0.333 CB 0.817 Z: 11 6.903 2.191 0.240 0.519 0.800 0.500 CB 0.986 11 residues pruned to eliminate duplicates Z: 9 8.102 1.899 0.876 0.518 0.875 0.750 CB 0.902 7 residues pruned to eliminate duplicates Z: 7 2.278 1.309 0.375 0.083 0.833 0.333 N 1.063 Using tripeptides from previous cycle as seeds Z: 10 9.797 2.029 0.581 0.571 0.778 0.333 N 1.222 10 residues pruned to eliminate duplicates Z: 10 18.476 2.207 0.918 0.670 0.778 0.667 CB 1.599 11 residues pruned to eliminate duplicates Z: 13 18.534 1.998 0.681 0.766 1.000 0.583 CB 1.259 10 residues pruned to eliminate duplicates Z: 12 21.167 1.971 0.646 0.776 1.000 0.818 O 1.542 12 residues pruned to eliminate duplicates Z: 10 15.775 2.271 0.620 0.584 0.778 0.667 N 1.695 10 residues pruned to eliminate duplicates Z: 10 15.207 2.138 0.606 0.564 0.889 0.667 N 1.561 10 residues pruned to eliminate duplicates Z: 11 20.422 2.198 0.635 0.774 0.900 0.700 CB 1.567 16 residues pruned to eliminate duplicates Z: 11 10.474 2.063 0.248 0.775 0.700 0.600 CB 1.442 11 residues pruned to eliminate duplicates Z: 7 4.884 1.659 0.429 0.522 1.000 0.333 CB 0.823 Z: 6 3.293 1.894 0.337 0.611 0.800 0.400 CB 0.654 13 residues pruned to eliminate duplicates Z: 7 5.335 1.897 0.144 0.674 0.833 0.500 CB 1.026 6 residues pruned to eliminate duplicates Z: 6 9.112 1.987 0.204 0.840 1.000 0.600 CB 1.272 6 residues pruned to eliminate duplicates Z: 7 5.251 2.013 0.131 0.701 0.833 0.833 CB 0.941 7 residues pruned to eliminate duplicates Z: 8 7.141 1.898 0.621 0.515 0.714 0.714 CB 1.209 8 residues pruned to eliminate duplicates Z: 8 9.900 1.800 0.577 0.617 0.857 0.286 CB 1.377 15 residues pruned to eliminate duplicates Z: 8 10.435 1.855 0.581 0.783 0.857 0.857 CB 1.223 8 residues pruned to eliminate duplicates Z: 7 5.556 1.847 0.120 0.678 0.833 0.667 N 1.118 7 residues pruned to eliminate duplicates Z: 9 8.116 1.859 0.252 0.674 1.000 0.750 CB 1.051 8 residues pruned to eliminate duplicates Z: 8 10.352 1.944 0.286 0.803 1.000 0.857 CB 1.202 8 residues pruned to eliminate duplicates Z: 6 4.964 1.687 0.450 0.593 0.800 0.400 N 1.038 6 residues pruned to eliminate duplicates Z: 6 8.581 1.703 0.637 0.819 0.800 0.400 N 1.304 Z: 6 3.887 1.598 0.369 0.702 0.600 0.200 CB 1.102 6 residues pruned to eliminate duplicates Z: 6 5.107 1.633 0.297 0.678 0.800 0.600 CB 1.144 Z: 7 5.062 1.636 0.093 0.554 1.000 0.500 CB 1.096 7 residues pruned to eliminate duplicates Z: 14 26.799 2.372 0.404 0.685 1.000 0.692 CB 1.883 14 residues pruned to eliminate duplicates Z: 14 22.866 2.450 0.364 0.746 0.846 0.615 CB 1.800 14 residues pruned to eliminate duplicates Z: 15 18.543 2.228 0.284 0.583 1.000 0.500 CB 1.599 24 residues pruned to eliminate duplicates Z: 13 22.821 2.489 0.095 0.868 1.000 0.917 CB 1.767 15 residues pruned to eliminate duplicates Z: 13 22.689 2.294 0.140 0.891 1.000 0.833 O 1.801 13 residues pruned to eliminate duplicates Z: 13 23.244 2.335 0.560 0.714 0.917 0.667 CB 1.655 13 residues pruned to eliminate duplicates Z: 16 19.770 2.195 0.439 0.654 0.867 0.733 CB 1.615 16 residues pruned to eliminate duplicates Z: 15 23.721 2.350 0.396 0.723 0.929 0.714 CB 1.702 15 residues pruned to eliminate duplicates Z: 15 20.151 2.324 0.518 0.639 0.857 0.571 CB 1.563 15 residues pruned to eliminate duplicates Z: 13 31.616 2.482 0.537 0.809 1.000 0.750 CB 1.828 13 residues pruned to eliminate duplicates Z: 13 27.674 2.364 0.647 0.871 0.917 0.833 CB 1.632 12 residues pruned to eliminate duplicates Z: 13 25.736 2.274 0.570 0.817 0.917 0.667 CB 1.723 13 residues pruned to eliminate duplicates Z: 13 29.978 2.354 0.556 0.914 1.000 0.917 CB 1.671 13 residues pruned to eliminate duplicates Z: 14 22.063 2.387 0.387 0.760 0.923 0.769 CB 1.589 14 residues pruned to eliminate duplicates Z: 6 2.302 1.451 0.501 0.161 0.800 0.400 CB 0.894 Z: 6 4.376 1.597 0.552 0.342 1.000 0.600 CB 0.937 5 residues pruned to eliminate duplicates Z: 6 2.621 1.568 0.118 0.235 0.800 0.400 O 1.137 6 residues pruned to eliminate duplicates 6 1.928 1.618 0.233 0.380 0.800 0.200 CB 0.614 ? Z: 18 10.334 1.924 0.352 0.418 0.765 0.353 CB 1.372 18 residues pruned to eliminate duplicates Z: 13 12.880 2.077 0.362 0.421 1.000 0.250 CB 1.427 16 residues pruned to eliminate duplicates Z: 6 5.525 1.727 0.468 0.337 0.800 0.600 O 1.455 6 residues pruned to eliminate duplicates Z: 15 13.620 2.120 0.480 0.531 0.714 0.571 CB 1.575 16 residues pruned to eliminate duplicates Z: 6 2.007 1.647 0.468 0.261 0.800 0.600 CB 0.610 4 residues pruned to eliminate duplicates Z: 11 18.566 2.038 0.746 0.857 1.000 0.600 CB 1.215 12 residues pruned to eliminate duplicates Z: 13 15.158 2.018 0.818 0.747 0.750 0.583 CB 1.275 19 residues pruned to eliminate duplicates Z: 12 14.017 2.210 0.346 0.681 0.818 0.545 CB 1.470 12 residues pruned to eliminate duplicates Z: 13 13.018 2.107 0.346 0.754 0.750 0.500 CB 1.410 13 residues pruned to eliminate duplicates Z: 10 8.987 1.932 0.466 0.424 0.778 0.333 CB 1.470 10 residues pruned to eliminate duplicates Z: 13 11.000 2.146 0.234 0.496 0.833 0.500 CB 1.444 13 residues pruned to eliminate duplicates Z: 6 8.026 2.163 0.529 0.591 0.800 0.600 CB 1.244 7 residues pruned to eliminate duplicates Z: 7 6.405 1.793 0.662 0.425 1.000 0.500 CB 0.949 5 residues pruned to eliminate duplicates Z: 6 4.403 2.012 1.114 0.699 0.800 0.600 CB 0.483 4 residues pruned to eliminate duplicates Z: 7 11.741 2.337 0.891 0.632 0.833 0.500 CB 1.150 17 residues pruned to eliminate duplicates Z: 8 3.882 1.835 0.665 0.242 0.857 0.286 CB 0.755 Z: 11 11.000 2.183 0.499 0.755 0.900 0.500 CB 0.941 11 residues pruned to eliminate duplicates 121 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 7 E: 13 F: 7 G: 9 H: 6 I: 7 J: 14 K: 7 L: 14 M: 19 CC for partial structure against native data = 12.82 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.548, Connect. = 0.582 for dens.mod. cycle 1 = 0.300, Contrast = 0.656, Connect. = 0.628 for dens.mod. cycle 2 = 0.300, Contrast = 0.713, Connect. = 0.667 for dens.mod. cycle 3 = 0.300, Contrast = 0.717, Connect. = 0.677 for dens.mod. cycle 4 = 0.300, Contrast = 0.719, Connect. = 0.683 for dens.mod. cycle 5 = 0.300, Contrast = 0.717, Connect. = 0.688 for dens.mod. cycle 6 = 0.300, Contrast = 0.715, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.713, Connect. = 0.694 for dens.mod. cycle 8 = 0.300, Contrast = 0.712, Connect. = 0.695 for dens.mod. cycle 9 = 0.300, Contrast = 0.710, Connect. = 0.697 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1563 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 304 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.872 1.879 0.231 0.343 0.833 0.500 O 1.476 B: 13 16.675 2.182 0.440 0.758 0.917 0.667 CB 1.328 C: 11 31.016 2.565 0.508 0.886 1.000 1.000 CB 1.830 D: 7 3.795 1.842 0.511 0.404 0.833 0.500 CB 0.739 E: 7 8.952 2.177 -0.092 0.716 1.000 0.667 CB 1.520 F: 13 15.969 2.192 0.204 0.813 0.917 0.833 CB 1.451 13 residues pruned to eliminate duplicates G: 6 4.819 1.774 0.803 0.402 0.600 0.400 CB 1.244 H: 17 11.928 2.136 0.282 0.494 0.812 0.438 CB 1.348 I: 15 20.105 2.144 0.371 0.758 0.929 0.714 CB 1.566 10 residues pruned to eliminate duplicates J: 12 16.112 2.130 0.479 0.840 0.818 0.636 CB 1.407 K: 10 11.040 2.188 0.587 0.815 0.778 0.556 CB 1.036 10 residues pruned to eliminate duplicates L: 6 4.628 1.693 0.300 0.863 0.800 0.600 O 0.863 M: 8 15.769 2.407 0.426 0.879 1.000 1.000 CB 1.258 6 residues pruned to eliminate duplicates N: 8 4.442 1.917 0.313 0.306 0.857 0.429 CB 0.965 O: 16 11.911 2.039 0.280 0.644 0.867 0.600 CB 1.188 16 residues pruned to eliminate duplicates P: 19 8.973 1.968 0.145 0.360 0.833 0.444 CB 1.309 15 residues pruned to eliminate duplicates Q: 9 8.576 1.976 0.401 0.534 0.750 0.500 N 1.413 R: 8 7.425 2.152 0.104 0.730 0.714 0.714 CB 1.344 8 residues pruned to eliminate duplicates S: 7 6.629 1.533 0.257 0.585 1.000 0.500 N 1.295 T: 9 6.407 1.806 0.189 0.362 0.875 0.250 CB 1.399 9 residues pruned to eliminate duplicates U: 8 3.462 1.991 -0.074 0.322 0.857 0.571 CB 1.007 8 residues pruned to eliminate duplicates V: 12 19.028 2.158 0.574 0.751 0.909 0.636 CB 1.485 12 residues pruned to eliminate duplicates W: 13 14.429 2.242 0.407 0.575 0.833 0.583 CB 1.474 13 residues pruned to eliminate duplicates X: 6 5.490 1.662 0.282 0.802 0.800 0.800 CB 1.106 Y: 10 8.063 2.172 -0.152 0.625 0.889 0.556 CB 1.459 10 residues pruned to eliminate duplicates Z: 6 3.355 1.882 -0.112 0.377 0.800 0.600 CB 1.280 Z: 13 20.426 2.066 0.940 0.692 0.833 0.667 CB 1.482 13 residues pruned to eliminate duplicates Z: 9 4.549 1.759 0.647 0.184 0.875 0.375 CB 0.927 Z: 8 7.707 2.042 -0.166 0.534 1.000 0.714 O 1.653 6 residues pruned to eliminate duplicates Z: 11 14.917 2.130 0.612 0.818 0.900 0.600 CB 1.158 11 residues pruned to eliminate duplicates Z: 11 2.877 1.884 0.986 0.234 0.300 0.200 CB 1.105 Z: 10 3.079 1.678 0.124 0.287 0.556 0.444 CB 1.245 10 residues pruned to eliminate duplicates Z: 13 25.686 2.142 0.664 0.868 0.917 0.583 N 1.659 12 residues pruned to eliminate duplicates Z: 7 4.400 1.805 0.102 0.435 0.667 0.500 O 1.449 Z: 6 7.177 1.670 0.699 0.771 1.000 0.800 CB 0.890 Z: 12 19.604 2.063 0.537 0.778 0.909 0.818 CB 1.604 12 residues pruned to eliminate duplicates 9 1.460 1.700 -0.208 0.202 0.625 0.375 CB 0.873 ? Z: 7 5.609 2.006 0.045 0.694 0.667 0.500 CB 1.373 Z: 13 5.767 1.918 0.215 0.355 0.750 0.333 CB 1.114 Z: 8 12.536 1.769 0.620 0.806 1.000 0.714 N 1.265 Z: 8 7.530 1.966 0.568 0.448 0.714 0.571 CB 1.363 Z: 7 6.337 1.845 0.276 0.503 0.833 0.500 CB 1.315 Z: 7 4.872 1.831 0.108 0.710 1.000 0.667 CB 0.810 Z: 6 5.467 2.024 -0.250 0.533 1.000 0.800 O 1.558 Z: 15 17.539 2.291 0.229 0.728 0.857 0.643 CB 1.581 15 residues pruned to eliminate duplicates Z: 7 6.545 2.067 0.235 0.661 0.833 0.667 CB 1.082 Z: 9 8.249 1.710 0.310 0.740 1.000 0.625 O 1.049 Z: 6 3.916 1.796 -0.009 0.723 1.000 0.800 CB 0.805 Z: 6 7.172 2.325 -0.050 0.776 1.000 1.000 CB 1.138 Z: 15 18.894 2.285 0.209 0.816 0.857 0.714 CB 1.620 15 residues pruned to eliminate duplicates Z: 8 3.948 1.547 -0.068 0.385 1.000 0.571 CB 1.168 Z: 9 8.147 1.897 0.464 0.423 0.750 0.375 O 1.498 19 residues pruned to eliminate duplicates Z: 8 2.925 1.621 0.032 0.467 0.714 0.429 CB 0.957 Z: 7 3.120 1.728 0.406 0.386 0.667 0.667 CB 0.888 7 residues pruned to eliminate duplicates Z: 8 5.888 2.020 0.302 0.720 1.000 0.571 CB 0.694 8 residues pruned to eliminate duplicates Z: 8 4.202 1.262 0.604 0.421 0.857 0.429 CB 0.994 Z: 14 9.889 2.067 0.112 0.660 0.846 0.615 CB 1.216 14 residues pruned to eliminate duplicates 6 1.511 1.322 -0.053 0.460 0.600 0.400 O 0.936 ? Z: 7 3.569 1.934 0.330 0.359 0.667 0.667 CB 0.988 Z: 6 3.645 1.477 0.590 0.282 0.800 0.600 N 1.110 Z: 6 6.288 1.490 0.747 0.612 1.000 0.600 O 0.972 Z: 11 11.971 2.072 0.440 0.714 0.800 0.600 O 1.306 11 residues pruned to eliminate duplicates Z: 18 12.874 2.060 0.369 0.667 0.765 0.529 CB 1.241 27 residues pruned to eliminate duplicates Z: 6 6.154 1.871 0.432 0.712 0.800 0.400 CB 1.060 6 residues pruned to eliminate duplicates Z: 8 4.165 1.776 0.488 0.091 0.714 0.143 CB 1.410 Z: 6 4.374 1.830 0.447 0.273 0.800 0.200 CB 1.195 Z: 11 4.472 1.532 0.581 0.319 0.600 0.300 CB 1.188 Z: 12 5.264 1.836 0.140 0.363 0.818 0.545 CB 1.074 12 residues pruned to eliminate duplicates Z: 21 11.534 1.777 0.437 0.445 0.850 0.450 CB 1.256 21 residues pruned to eliminate duplicates Z: 12 11.842 2.079 0.162 0.499 0.909 0.273 N 1.627 12 residues pruned to eliminate duplicates Z: 7 4.537 1.887 0.423 0.818 1.000 0.833 CB 0.523 Z: 7 3.249 1.509 0.884 0.271 0.667 0.333 N 0.907 Z: 6 5.025 1.689 0.501 0.587 1.000 0.600 N 0.815 5 residues pruned to eliminate duplicates Z: 7 2.770 1.541 0.250 0.249 0.667 0.333 O 1.176 Z: 6 4.265 1.395 0.478 0.374 1.000 0.400 CB 1.059 Z: 8 2.283 1.313 0.373 0.225 0.714 0.571 CB 0.925 Z: 13 25.953 2.355 0.345 0.894 1.000 1.000 CB 1.697 13 residues pruned to eliminate duplicates Z: 7 5.828 1.700 0.573 0.453 0.833 0.667 CB 1.121 Z: 12 5.907 1.935 0.261 0.669 0.909 0.636 CB 0.687 Z: 8 4.256 1.998 0.279 0.130 0.857 0.571 CB 1.167 Z: 7 11.192 2.103 0.288 0.515 1.000 0.333 N 1.661 Z: 6 2.046 1.472 0.023 0.165 0.800 0.200 CB 1.142 6 residues pruned to eliminate duplicates Z: 7 3.594 1.758 -0.001 0.276 0.833 0.333 CB 1.291 7 residues pruned to eliminate duplicates Z: 8 4.535 1.379 0.605 0.480 0.857 0.571 CB 0.922 Z: 6 3.990 1.664 0.051 0.396 1.000 0.600 C 1.137 Z: 17 19.395 2.123 0.347 0.720 0.875 0.750 CB 1.588 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 2.934 1.812 0.136 0.260 0.600 0.400 CB 0.988 Z: 6 4.095 1.566 0.765 0.276 0.800 0.400 CB 1.066 7 residues pruned to eliminate duplicates Z: 10 18.157 2.038 0.833 0.823 1.000 0.667 CB 1.225 10 residues pruned to eliminate duplicates Z: 9 16.418 2.354 0.588 0.598 0.750 0.750 CB 1.886 9 residues pruned to eliminate duplicates Z: 9 14.130 2.353 0.465 0.539 0.750 0.750 CB 1.859 10 residues pruned to eliminate duplicates Z: 10 19.219 2.114 0.680 0.858 1.000 0.778 CB 1.328 10 residues pruned to eliminate duplicates Z: 12 25.665 2.138 0.779 0.830 1.000 0.818 CB 1.529 13 residues pruned to eliminate duplicates Z: 15 21.719 2.061 0.726 0.843 0.929 0.857 CB 1.309 15 residues pruned to eliminate duplicates Z: 12 29.637 2.246 0.831 0.796 1.000 0.727 N 1.677 12 residues pruned to eliminate duplicates Z: 14 24.125 2.120 0.666 0.888 0.923 0.923 CB 1.479 14 residues pruned to eliminate duplicates Z: 14 25.602 2.177 0.644 0.765 0.923 0.769 CB 1.699 14 residues pruned to eliminate duplicates Z: 14 22.704 2.216 0.544 0.833 0.923 0.923 CB 1.496 14 residues pruned to eliminate duplicates Z: 7 11.477 2.181 0.319 0.665 1.000 0.500 CB 1.398 Z: 9 7.963 1.727 0.530 0.858 0.875 0.750 CB 0.897 8 residues pruned to eliminate duplicates Z: 6 17.647 2.180 0.653 0.805 1.000 0.600 CB 1.678 21 residues pruned to eliminate duplicates Z: 7 13.171 2.190 0.606 0.717 1.000 0.667 CB 1.257 7 residues pruned to eliminate duplicates Z: 9 8.635 1.983 0.268 0.694 0.875 0.500 CB 1.163 9 residues pruned to eliminate duplicates Z: 10 9.701 2.029 0.585 0.504 0.667 0.333 CB 1.502 15 residues pruned to eliminate duplicates Z: 8 14.078 2.176 0.506 0.802 0.857 0.714 CB 1.455 9 residues pruned to eliminate duplicates Z: 6 12.654 2.049 0.597 0.818 1.000 0.600 O 1.312 6 residues pruned to eliminate duplicates Z: 8 14.259 2.122 0.308 0.721 1.000 0.857 CB 1.590 8 residues pruned to eliminate duplicates Z: 7 5.003 1.787 0.281 0.723 0.833 0.333 CB 0.875 7 residues pruned to eliminate duplicates Z: 7 10.330 1.957 0.446 0.684 0.833 0.333 N 1.511 7 residues pruned to eliminate duplicates Z: 6 11.479 2.094 0.447 0.809 0.800 0.200 O 1.618 6 residues pruned to eliminate duplicates Z: 7 5.080 1.840 0.291 0.345 0.833 0.500 O 1.240 Z: 7 9.206 1.900 0.246 0.557 1.000 0.667 CB 1.501 7 residues pruned to eliminate duplicates Z: 13 29.134 2.420 0.301 0.914 1.000 0.833 CB 1.890 16 residues pruned to eliminate duplicates Z: 15 29.793 2.307 0.526 0.865 1.000 0.643 CB 1.657 13 residues pruned to eliminate duplicates Z: 15 24.320 2.346 0.509 0.773 0.857 0.571 CB 1.683 15 residues pruned to eliminate duplicates Z: 31 23.243 2.098 0.518 0.632 0.800 0.633 CB 1.472 36 residues pruned to eliminate duplicates Z: 15 27.561 2.335 0.428 0.841 0.929 0.714 CB 1.774 15 residues pruned to eliminate duplicates Z: 14 22.564 2.354 0.250 0.755 0.923 0.769 CB 1.836 14 residues pruned to eliminate duplicates Z: 14 28.195 2.446 0.335 0.781 0.923 0.692 CB 2.026 14 residues pruned to eliminate duplicates Z: 11 24.508 2.487 0.292 0.841 0.900 0.900 O 1.999 11 residues pruned to eliminate duplicates Z: 15 16.790 2.341 0.081 0.704 0.786 0.714 O 1.875 15 residues pruned to eliminate duplicates Z: 15 31.016 2.390 0.458 0.821 0.929 0.643 CB 1.940 16 residues pruned to eliminate duplicates Z: 15 27.305 2.299 0.382 0.915 1.000 1.000 CB 1.623 15 residues pruned to eliminate duplicates Z: 16 21.541 2.310 0.447 0.724 0.867 0.800 CB 1.569 16 residues pruned to eliminate duplicates Z: 10 5.172 1.411 0.366 0.425 0.889 0.444 O 1.088 Z: 6 4.218 1.642 0.387 0.443 0.800 0.800 O 1.097 7 residues pruned to eliminate duplicates Z: 6 8.575 1.833 1.044 0.463 0.800 0.400 O 1.329 6 residues pruned to eliminate duplicates Z: 18 9.928 2.164 0.248 0.325 0.824 0.235 CB 1.313 17 residues pruned to eliminate duplicates Z: 6 3.319 1.854 -0.082 0.333 0.800 0.600 O 1.308 6 residues pruned to eliminate duplicates Z: 11 11.819 2.270 0.020 0.724 0.900 0.700 CB 1.465 11 residues pruned to eliminate duplicates Z: 17 12.390 2.170 0.058 0.529 0.938 0.500 CB 1.399 18 residues pruned to eliminate duplicates Z: 6 6.047 1.708 0.156 0.438 1.000 1.000 CB 1.461 5 residues pruned to eliminate duplicates Z: 12 19.056 2.247 0.295 0.882 1.000 0.727 CB 1.429 12 residues pruned to eliminate duplicates Z: 9 20.289 2.419 0.406 0.894 1.000 0.875 CB 1.513 9 residues pruned to eliminate duplicates Z: 11 20.736 2.315 0.542 0.872 1.000 0.800 CB 1.339 11 residues pruned to eliminate duplicates Z: 12 19.755 2.262 0.473 0.849 1.000 0.818 CB 1.326 12 residues pruned to eliminate duplicates Z: 12 12.248 2.235 0.497 0.727 0.818 0.545 CB 1.100 12 residues pruned to eliminate duplicates Z: 12 17.345 2.139 0.543 0.643 1.000 0.545 CB 1.387 12 residues pruned to eliminate duplicates Z: 11 14.451 2.389 0.520 0.690 0.900 0.700 CB 1.175 11 residues pruned to eliminate duplicates Z: 18 15.549 2.097 0.569 0.647 0.882 0.588 CB 1.133 18 residues pruned to eliminate duplicates Z: 17 15.995 2.138 0.604 0.609 0.750 0.438 CB 1.402 17 residues pruned to eliminate duplicates Z: 16 9.212 2.000 0.577 0.446 0.667 0.667 CB 1.196 23 residues pruned to eliminate duplicates Z: 15 11.376 2.054 0.531 0.556 0.714 0.357 CB 1.283 15 residues pruned to eliminate duplicates Z: 15 10.167 2.000 0.470 0.527 0.714 0.500 CB 1.260 15 residues pruned to eliminate duplicates Z: 9 5.572 1.896 0.488 0.348 0.750 0.500 CB 1.097 9 residues pruned to eliminate duplicates Z: 19 9.028 1.934 0.136 0.420 0.778 0.611 CB 1.354 19 residues pruned to eliminate duplicates Z: 7 3.712 1.900 0.206 0.301 0.833 0.500 CB 0.991 Z: 6 4.623 1.665 0.112 0.585 1.000 0.600 CB 1.029 6 residues pruned to eliminate duplicates 136 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 8 D: 7 E: 8 F: 12 G: 7 H: 9 I: 7 J: 8 K: 22 L: 33 CC for partial structure against native data = 11.59 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.585, Connect. = 0.591 for dens.mod. cycle 1 = 0.300, Contrast = 0.692, Connect. = 0.623 for dens.mod. cycle 2 = 0.300, Contrast = 0.734, Connect. = 0.661 for dens.mod. cycle 3 = 0.300, Contrast = 0.730, Connect. = 0.672 for dens.mod. cycle 4 = 0.300, Contrast = 0.726, Connect. = 0.679 for dens.mod. cycle 5 = 0.300, Contrast = 0.721, Connect. = 0.683 for dens.mod. cycle 6 = 0.300, Contrast = 0.716, Connect. = 0.686 for dens.mod. cycle 7 = 0.300, Contrast = 0.711, Connect. = 0.688 for dens.mod. cycle 8 = 0.300, Contrast = 0.707, Connect. = 0.690 for dens.mod. cycle 9 = 0.300, Contrast = 0.702, Connect. = 0.692 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1623 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 324 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 19.418 2.358 0.378 0.663 1.000 0.714 CB 1.942 B: 10 19.382 2.301 0.373 0.736 1.000 0.667 CB 1.655 8 residues pruned to eliminate duplicates C: 7 4.422 2.106 0.201 0.230 0.667 0.500 CB 1.466 D: 10 22.902 2.290 0.437 0.848 1.000 0.778 CB 1.722 E: 7 6.247 1.761 0.419 0.538 0.833 0.667 CB 1.180 F: 8 6.760 2.334 0.063 0.303 0.857 0.571 CB 1.496 8 residues pruned to eliminate duplicates G: 12 13.697 2.200 0.101 0.561 1.000 0.636 CB 1.607 11 residues pruned to eliminate duplicates H: 15 10.328 2.105 0.083 0.717 0.929 0.786 CB 1.071 I: 14 18.076 2.275 0.461 0.721 0.846 0.615 CB 1.460 15 residues pruned to eliminate duplicates J: 11 12.845 2.230 0.115 0.776 0.900 0.700 CB 1.423 8 residues pruned to eliminate duplicates K: 6 2.278 1.869 0.497 0.418 0.400 0.400 N 0.992 L: 29 18.161 2.111 0.297 0.542 0.821 0.571 CB 1.465 25 residues pruned to eliminate duplicates M: 13 14.621 2.198 0.334 0.853 1.000 0.750 CB 1.063 N: 8 4.197 2.094 0.195 0.310 0.714 0.286 CB 1.095 O: 13 15.096 2.100 0.513 0.849 1.000 0.833 CB 1.017 13 residues pruned to eliminate duplicates P: 10 6.205 2.018 0.237 0.248 0.778 0.333 CB 1.423 9 residues pruned to eliminate duplicates 6 1.849 2.059 0.270 0.804 1.000 0.600 CB 0.242 ? Q: 7 3.306 1.525 0.730 0.280 0.500 0.333 CB 1.313 R: 8 5.337 2.132 -0.134 0.493 1.000 1.000 CB 1.101 S: 13 13.671 1.929 0.500 0.458 0.917 0.667 N 1.552 15 residues pruned to eliminate duplicates T: 6 5.294 2.010 0.809 0.731 0.600 0.200 CB 0.882 U: 10 12.145 1.999 0.845 0.823 1.000 1.000 CB 0.830 V: 6 2.249 1.804 -0.121 0.298 0.800 0.400 CB 0.993 W: 11 12.378 2.114 0.521 0.760 0.800 0.700 CB 1.208 11 residues pruned to eliminate duplicates X: 7 5.503 1.489 1.161 0.712 0.833 0.500 CB 0.692 Y: 9 3.949 1.526 0.523 0.272 0.750 0.625 CB 1.037 Z: 7 10.051 2.028 0.216 0.791 1.000 0.833 CB 1.289 Z: 15 23.294 2.018 0.533 0.841 1.000 0.857 CB 1.501 15 residues pruned to eliminate duplicates Z: 6 3.042 1.667 0.368 0.288 0.600 0.400 N 1.263 Z: 7 7.969 1.928 0.559 0.741 0.833 0.500 CB 1.047 Z: 11 5.115 1.671 0.217 0.355 0.700 0.400 CB 1.329 6 residues pruned to eliminate duplicates Z: 8 12.344 1.874 0.392 0.838 1.000 0.714 CB 1.337 7 residues pruned to eliminate duplicates Z: 6 2.447 1.537 0.347 0.387 0.800 0.400 CB 0.745 6 residues pruned to eliminate duplicates Z: 6 5.212 1.735 0.819 0.650 1.000 0.600 CB 0.642 Z: 12 17.824 2.183 0.768 0.845 0.909 0.727 CB 1.139 13 residues pruned to eliminate duplicates Z: 7 2.468 2.076 0.470 0.394 0.333 0.333 CB 1.109 7 residues pruned to eliminate duplicates Z: 6 2.247 1.321 0.429 0.368 1.000 0.400 N 0.613 Z: 6 7.437 2.199 0.629 0.483 0.600 0.400 CB 1.574 6 residues pruned to eliminate duplicates Z: 6 3.584 1.954 0.465 0.406 0.600 0.600 CB 1.031 6 residues pruned to eliminate duplicates Z: 7 6.131 1.775 0.629 0.474 0.833 0.667 N 1.067 Z: 6 4.945 1.853 0.344 0.220 0.800 0.400 N 1.542 Z: 17 9.449 1.927 0.606 0.437 0.688 0.438 CB 1.185 17 residues pruned to eliminate duplicates Z: 7 4.066 1.610 0.570 0.227 0.833 0.333 O 1.084 Z: 6 3.167 1.565 0.005 0.491 0.800 0.600 CB 1.137 Z: 6 2.696 1.838 0.301 0.638 0.600 0.400 CB 0.738 9 1.678 1.528 0.087 0.271 0.750 0.625 CB 0.618 ? Z: 11 10.943 2.050 0.091 0.802 0.800 0.600 CB 1.485 Z: 8 25.077 2.524 0.600 0.901 1.000 1.000 CB 1.675 8 residues pruned to eliminate duplicates Z: 8 3.742 1.688 0.169 0.212 0.857 0.571 CB 1.175 Z: 8 2.229 1.558 0.424 0.359 0.571 0.571 CB 0.774 Z: 6 6.760 1.852 0.080 0.835 1.000 1.000 CB 1.133 Z: 6 7.334 1.795 0.876 0.514 0.800 0.600 CB 1.200 Z: 7 2.250 1.587 0.178 0.223 0.500 0.333 N 1.358 Z: 9 11.203 2.303 0.725 0.457 0.625 0.375 N 1.667 9 residues pruned to eliminate duplicates Z: 6 4.467 1.178 0.822 0.708 1.000 0.600 CB 0.770 Z: 7 2.529 1.165 0.356 0.474 0.833 0.333 O 0.805 Z: 9 5.147 1.621 0.377 0.407 0.875 0.500 CB 1.027 8 residues pruned to eliminate duplicates Z: 8 2.600 1.273 0.085 0.332 1.000 0.571 CB 0.855 Z: 8 2.373 1.052 0.106 0.651 1.000 0.714 CB 0.670 Z: 7 4.027 1.655 0.351 0.439 0.833 0.500 N 0.940 Z: 6 4.334 1.574 0.572 0.464 0.800 0.600 O 1.016 Z: 7 6.400 2.005 0.092 0.554 1.000 0.667 CB 1.133 Z: 7 5.598 2.006 -0.123 0.537 1.000 0.667 CB 1.254 Z: 7 3.457 1.653 -0.104 0.580 1.000 0.833 CB 0.882 Z: 7 3.839 1.600 0.384 0.552 0.833 0.667 N 0.807 6 0.967 1.317 0.822 0.334 0.400 0.400 N 0.540 ? Using tripeptides from previous cycle as seeds Z: 6 4.435 1.705 0.867 0.277 0.800 0.600 N 1.002 Z: 9 16.939 1.817 0.934 0.798 1.000 0.625 N 1.313 13 residues pruned to eliminate duplicates Z: 8 9.530 1.671 0.682 0.868 0.857 0.857 N 1.093 8 residues pruned to eliminate duplicates Z: 6 4.798 1.775 0.558 0.649 0.600 0.400 O 1.126 6 residues pruned to eliminate duplicates Z: 6 2.036 1.940 -0.130 0.117 0.600 0.600 O 1.458 6 residues pruned to eliminate duplicates Z: 8 3.950 1.865 0.524 0.169 0.571 0.000 CB 1.375 8 residues pruned to eliminate duplicates Z: 7 3.618 1.908 0.255 0.164 0.667 0.333 CB 1.393 8 residues pruned to eliminate duplicates Z: 6 4.145 1.457 0.625 0.373 1.000 0.400 CB 0.896 6 residues pruned to eliminate duplicates Z: 6 5.298 1.513 0.919 0.288 0.800 0.400 N 1.295 4 residues pruned to eliminate duplicates Z: 12 11.504 1.970 0.621 0.594 0.727 0.455 CB 1.365 11 residues pruned to eliminate duplicates Z: 8 19.230 2.285 0.504 0.896 1.000 0.857 CB 1.515 12 residues pruned to eliminate duplicates Z: 9 14.153 2.251 0.577 0.718 0.875 0.750 CB 1.323 8 residues pruned to eliminate duplicates Z: 11 15.094 2.029 0.394 0.805 0.900 0.700 O 1.437 11 residues pruned to eliminate duplicates Z: 11 16.685 2.060 0.676 0.771 0.800 0.700 CB 1.503 9 residues pruned to eliminate duplicates Z: 13 18.641 1.948 0.654 0.845 0.833 0.833 CB 1.489 11 residues pruned to eliminate duplicates Z: 11 24.092 2.101 0.797 0.868 0.900 0.900 CB 1.639 11 residues pruned to eliminate duplicates Z: 14 13.235 1.914 0.502 0.639 0.846 0.615 CB 1.324 14 residues pruned to eliminate duplicates Z: 12 10.512 1.939 0.499 0.584 0.727 0.273 CB 1.383 12 residues pruned to eliminate duplicates Z: 13 5.884 1.752 0.532 0.379 0.667 0.333 N 1.080 13 residues pruned to eliminate duplicates Z: 9 7.836 1.718 0.433 0.459 0.875 0.125 CB 1.342 Z: 6 10.016 1.855 0.590 0.783 1.000 0.400 N 1.184 Z: 7 7.908 1.867 0.461 0.803 1.000 0.500 CB 0.908 11 residues pruned to eliminate duplicates Z: 8 7.539 1.840 0.466 0.620 0.857 0.857 CB 1.100 6 residues pruned to eliminate duplicates Z: 9 13.640 1.836 0.607 0.798 1.000 0.750 CB 1.259 7 residues pruned to eliminate duplicates Z: 6 6.131 1.994 0.149 0.696 0.800 0.800 CB 1.250 6 residues pruned to eliminate duplicates Z: 11 8.192 1.846 0.570 0.589 0.800 0.400 CB 1.026 10 residues pruned to eliminate duplicates Z: 8 11.665 2.020 0.353 0.768 0.857 0.571 CB 1.485 8 residues pruned to eliminate duplicates Z: 10 9.150 1.860 0.488 0.632 0.778 0.667 CB 1.251 10 residues pruned to eliminate duplicates Z: 8 4.095 1.749 0.250 0.607 0.714 0.571 CB 0.895 8 residues pruned to eliminate duplicates Z: 8 4.655 1.696 0.393 0.405 0.857 0.429 O 0.960 Z: 6 5.616 1.807 0.030 0.484 1.000 1.000 CB 1.371 Z: 8 3.959 1.537 0.124 0.252 1.000 0.429 O 1.151 Z: 6 3.212 1.456 0.234 0.366 1.000 1.000 O 0.924 5 residues pruned to eliminate duplicates Z: 7 3.524 1.469 0.173 0.396 1.000 0.500 CB 0.932 Z: 6 3.233 1.582 0.064 0.425 0.800 0.600 N 1.160 Z: 6 10.763 1.914 0.975 0.326 1.000 0.200 CB 1.541 Z: 6 3.032 1.729 -0.410 0.442 1.000 0.800 CB 1.411 Z: 13 23.545 2.236 0.635 0.806 0.917 0.750 CB 1.553 13 residues pruned to eliminate duplicates Z: 9 23.916 2.496 0.589 0.847 0.875 0.750 CB 1.810 9 residues pruned to eliminate duplicates Z: 11 17.904 2.343 0.317 0.744 0.900 0.500 CB 1.638 11 residues pruned to eliminate duplicates Z: 10 15.871 2.455 0.311 0.791 0.778 0.667 CB 1.637 10 residues pruned to eliminate duplicates Z: 10 15.692 2.360 0.292 0.794 0.778 0.667 CB 1.704 10 residues pruned to eliminate duplicates Z: 14 15.042 2.136 0.351 0.633 0.846 0.538 CB 1.508 14 residues pruned to eliminate duplicates Z: 11 21.396 2.373 0.605 0.761 0.900 0.700 CB 1.565 11 residues pruned to eliminate duplicates Z: 11 14.280 2.293 0.270 0.753 0.800 0.600 CB 1.547 11 residues pruned to eliminate duplicates Z: 11 15.400 2.368 0.142 0.769 0.800 0.800 CB 1.774 11 residues pruned to eliminate duplicates Z: 16 16.264 2.078 0.496 0.634 0.867 0.467 CB 1.374 16 residues pruned to eliminate duplicates Z: 16 11.755 2.083 0.400 0.614 0.733 0.467 CB 1.275 16 residues pruned to eliminate duplicates 6 1.497 1.688 -0.051 0.215 0.600 0.400 CB 0.973 ? Z: 12 7.858 2.023 0.162 0.451 0.727 0.636 CB 1.457 12 residues pruned to eliminate duplicates Z: 11 10.208 2.103 0.519 0.314 0.800 0.700 CB 1.551 11 residues pruned to eliminate duplicates Z: 13 6.320 1.912 0.332 0.262 0.667 0.167 N 1.411 Z: 11 21.274 2.403 0.338 0.820 1.000 1.000 CB 1.585 22 residues pruned to eliminate duplicates Z: 6 17.228 2.410 0.264 0.813 1.000 1.000 CB 1.927 9 residues pruned to eliminate duplicates Z: 8 12.859 2.275 0.174 0.829 1.000 0.857 CB 1.369 7 residues pruned to eliminate duplicates Z: 16 20.086 2.080 0.501 0.713 0.867 0.600 CB 1.580 16 residues pruned to eliminate duplicates Z: 9 20.760 2.130 0.577 0.872 1.000 1.000 N 1.592 9 residues pruned to eliminate duplicates Z: 16 19.802 2.275 0.435 0.697 0.800 0.667 CB 1.636 16 residues pruned to eliminate duplicates Z: 14 17.741 2.245 0.447 0.683 0.769 0.538 CB 1.665 14 residues pruned to eliminate duplicates Z: 25 29.393 2.296 0.421 0.671 0.917 0.625 CB 1.713 27 residues pruned to eliminate duplicates Z: 12 6.366 2.014 0.435 0.535 0.636 0.455 CB 1.009 12 residues pruned to eliminate duplicates Z: 17 13.995 2.219 0.240 0.597 0.875 0.688 CB 1.325 17 residues pruned to eliminate duplicates Z: 15 21.576 2.321 0.440 0.711 0.857 0.857 CB 1.662 15 residues pruned to eliminate duplicates Z: 18 14.536 2.088 0.412 0.623 0.882 0.588 CB 1.207 18 residues pruned to eliminate duplicates Z: 13 23.781 2.228 0.645 0.835 0.917 0.917 CB 1.530 13 residues pruned to eliminate duplicates 148 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 8 D: 12 E: 7 F: 6 G: 12 H: 8 I: 6 J: 9 K: 9 L: 13 M: 8 N: 9 O: 25 CC for partial structure against native data = 14.53 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.616, Connect. = 0.593 for dens.mod. cycle 1 = 0.300, Contrast = 0.713, Connect. = 0.631 for dens.mod. cycle 2 = 0.300, Contrast = 0.750, Connect. = 0.667 for dens.mod. cycle 3 = 0.300, Contrast = 0.741, Connect. = 0.674 for dens.mod. cycle 4 = 0.300, Contrast = 0.736, Connect. = 0.680 for dens.mod. cycle 5 = 0.300, Contrast = 0.729, Connect. = 0.683 for dens.mod. cycle 6 = 0.300, Contrast = 0.723, Connect. = 0.686 for dens.mod. cycle 7 = 0.300, Contrast = 0.717, Connect. = 0.687 for dens.mod. cycle 8 = 0.300, Contrast = 0.713, Connect. = 0.689 for dens.mod. cycle 9 = 0.300, Contrast = 0.708, Connect. = 0.691 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1638 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 329 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 13.065 1.955 0.508 0.838 0.778 0.667 CB 1.420 B: 14 10.411 1.997 0.269 0.462 0.846 0.769 CB 1.400 C: 15 12.335 2.081 0.340 0.436 0.929 0.643 CB 1.361 14 residues pruned to eliminate duplicates D: 25 19.625 2.185 0.332 0.498 0.833 0.417 CB 1.654 14 residues pruned to eliminate duplicates E: 9 10.981 1.855 0.314 0.799 1.000 0.875 CB 1.225 8 residues pruned to eliminate duplicates F: 13 14.387 2.049 0.227 0.875 0.917 0.833 CB 1.310 G: 9 6.381 1.593 0.751 0.708 0.875 0.375 CB 0.765 H: 9 8.561 2.142 0.490 0.776 0.750 0.625 CB 0.991 I: 19 9.600 1.879 0.135 0.385 0.778 0.333 CB 1.543 19 residues pruned to eliminate duplicates J: 6 2.788 2.050 0.324 0.299 0.600 0.400 N 0.958 K: 25 17.776 2.122 0.509 0.578 0.667 0.375 N 1.578 27 residues pruned to eliminate duplicates L: 12 6.169 1.961 -0.003 0.449 0.909 0.545 CB 1.103 12 residues pruned to eliminate duplicates M: 6 6.446 1.779 0.730 0.869 1.000 0.800 CB 0.684 N: 9 5.020 1.532 0.565 0.712 0.875 0.625 CB 0.698 7 residues pruned to eliminate duplicates O: 10 5.802 1.802 0.415 0.450 0.667 0.556 CB 1.197 10 residues pruned to eliminate duplicates P: 7 7.330 2.024 0.335 0.682 0.833 0.333 CB 1.124 Q: 7 9.046 1.947 0.284 0.779 0.833 0.500 CB 1.387 R: 10 11.279 1.814 0.257 0.768 1.000 0.556 CB 1.300 7 residues pruned to eliminate duplicates S: 9 3.196 1.847 0.025 0.435 0.750 0.250 CB 0.851 T: 6 4.837 1.719 0.711 0.568 1.000 0.600 CB 0.689 U: 8 3.721 1.627 0.075 0.233 0.857 0.571 CB 1.279 7 1.760 1.290 0.146 0.286 0.667 0.667 N 0.928 ? V: 6 3.877 1.634 0.613 0.335 0.800 0.400 CB 0.985 W: 7 9.610 1.995 0.207 0.834 1.000 0.667 CB 1.221 7 residues pruned to eliminate duplicates X: 9 8.394 2.300 0.037 0.852 0.875 0.750 CB 1.052 9 residues pruned to eliminate duplicates 8 1.907 1.790 0.408 0.733 1.000 0.857 CB 0.232 ? Y: 6 3.098 1.706 0.588 0.453 0.800 0.800 CB 0.671 Z: 8 2.100 1.548 0.447 0.252 0.571 0.429 CB 0.825 8 residues pruned to eliminate duplicates Z: 14 8.683 1.934 -0.001 0.811 1.000 0.846 CB 0.950 14 residues pruned to eliminate duplicates Z: 7 12.531 2.031 0.357 0.806 1.000 1.000 O 1.422 Z: 15 12.286 1.994 0.748 0.640 0.786 0.500 CB 1.052 13 residues pruned to eliminate duplicates Z: 6 3.475 1.982 0.025 0.668 0.800 0.800 CB 0.819 Z: 6 4.381 2.083 0.029 0.802 1.000 0.400 CB 0.702 Z: 8 10.488 2.276 0.105 0.562 0.857 0.714 CB 1.732 8 residues pruned to eliminate duplicates Z: 6 6.016 1.884 0.439 0.299 0.800 0.400 CB 1.553 Z: 7 3.547 1.686 0.145 0.354 0.833 0.500 CB 1.054 Z: 6 8.352 2.012 0.046 0.829 1.000 0.800 CB 1.336 6 residues pruned to eliminate duplicates Z: 6 4.329 1.512 0.490 0.394 0.800 0.400 CB 1.201 5 residues pruned to eliminate duplicates Z: 11 3.559 1.499 0.062 0.293 0.800 0.400 CB 1.115 Z: 8 9.138 1.731 0.731 0.605 1.000 0.429 CB 1.043 11 residues pruned to eliminate duplicates Z: 6 2.443 1.760 0.249 0.153 0.600 0.400 O 1.269 Z: 12 13.732 2.088 0.654 0.861 1.000 0.818 CB 0.881 20 residues pruned to eliminate duplicates Z: 6 6.568 1.969 0.327 0.518 0.800 0.400 CB 1.381 Z: 6 9.735 1.771 0.275 0.710 1.000 0.800 CB 1.593 Z: 7 2.531 1.186 0.748 0.450 0.667 0.333 N 0.787 Z: 8 2.191 1.500 0.021 0.292 0.857 0.714 CB 0.796 6 1.897 1.554 0.331 0.379 0.600 0.400 N 0.778 ? Z: 8 11.457 1.936 0.113 0.771 1.000 0.714 CB 1.580 8 residues pruned to eliminate duplicates 6 1.710 1.458 0.440 0.315 0.400 0.400 CB 1.117 ? Z: 10 10.498 2.025 0.254 0.651 0.778 0.667 N 1.539 10 residues pruned to eliminate duplicates Z: 7 6.839 1.916 0.152 0.566 0.833 0.833 CB 1.423 Z: 8 6.111 2.221 -0.142 0.812 1.000 1.000 CB 0.924 Z: 6 2.787 1.318 0.228 0.452 1.000 0.000 CB 0.809 Z: 14 9.297 1.823 0.260 0.546 0.923 0.538 CB 1.163 14 residues pruned to eliminate duplicates 6 1.628 1.341 -0.146 0.289 0.800 0.400 O 1.007 ? Z: 8 3.687 1.357 0.515 0.488 0.857 0.429 CB 0.800 Z: 7 2.069 1.533 0.520 0.083 0.500 0.167 CB 1.242 Z: 17 3.951 1.531 0.312 0.243 0.750 0.250 CB 0.881 Z: 11 7.840 1.770 0.859 0.313 0.700 0.500 CB 1.324 Z: 10 2.683 1.555 0.125 0.475 0.667 0.444 O 0.787 Z: 10 10.216 1.901 0.192 0.609 0.889 0.444 N 1.525 10 residues pruned to eliminate duplicates Z: 11 3.145 1.530 0.051 0.236 0.700 0.400 O 1.199 11 residues pruned to eliminate duplicates Z: 6 2.243 1.540 0.175 0.383 0.600 0.400 CB 1.047 Z: 7 4.018 1.782 0.091 0.363 0.667 0.500 CB 1.467 Z: 6 2.063 1.094 0.227 0.615 1.000 0.600 O 0.616 4 residues pruned to eliminate duplicates Z: 6 3.552 1.553 0.522 0.342 0.800 0.400 CB 0.998 Z: 11 3.841 1.373 0.305 0.338 0.700 0.500 N 1.156 Z: 9 7.181 1.867 0.312 0.329 0.875 0.375 N 1.429 9 residues pruned to eliminate duplicates Z: 6 5.318 1.806 0.371 0.342 0.800 0.600 N 1.426 Z: 13 4.971 1.632 0.191 0.384 0.833 0.417 CB 1.003 Z: 7 3.145 1.509 0.047 0.364 0.833 0.500 N 1.128 Z: 6 4.872 1.310 0.641 0.608 1.000 0.600 CB 0.915 Z: 13 12.561 2.107 0.155 0.903 1.000 0.917 CB 1.061 12 residues pruned to eliminate duplicates Z: 22 14.662 2.097 0.310 0.583 0.810 0.619 CB 1.328 24 residues pruned to eliminate duplicates Z: 13 21.485 2.280 0.348 0.802 0.917 0.750 CB 1.691 11 residues pruned to eliminate duplicates Z: 9 4.151 1.502 0.324 0.444 0.875 0.625 CB 0.894 Z: 7 2.783 1.535 0.923 0.265 0.667 0.500 CB 0.754 Using tripeptides from previous cycle as seeds 6 1.537 1.629 0.539 0.100 0.400 0.200 N 1.143 ? Z: 6 2.218 1.446 0.268 0.290 0.800 0.000 CB 0.856 6 residues pruned to eliminate duplicates Z: 7 2.298 1.643 0.338 0.293 0.667 0.500 CB 0.807 7 residues pruned to eliminate duplicates Z: 8 2.454 1.655 0.039 0.258 0.714 0.429 CB 0.997 7 residues pruned to eliminate duplicates Z: 8 12.004 1.844 0.434 0.810 1.000 0.714 CB 1.309 10 residues pruned to eliminate duplicates Z: 8 12.622 1.968 0.331 0.860 1.000 0.857 CB 1.339 7 residues pruned to eliminate duplicates Z: 7 13.232 2.085 0.165 0.860 1.000 0.833 CB 1.636 9 residues pruned to eliminate duplicates Z: 9 6.971 1.849 0.270 0.653 0.750 0.500 CB 1.214 9 residues pruned to eliminate duplicates Z: 8 8.250 1.969 0.134 0.816 0.857 0.714 CB 1.238 8 residues pruned to eliminate duplicates Z: 7 16.021 2.106 0.520 0.784 1.000 0.667 CB 1.592 7 residues pruned to eliminate duplicates Z: 8 17.145 2.158 0.473 0.779 1.000 0.571 CB 1.594 9 residues pruned to eliminate duplicates Z: 10 19.762 2.026 0.589 0.844 1.000 0.778 CB 1.522 11 residues pruned to eliminate duplicates Z: 10 16.864 2.110 0.478 0.870 0.889 0.778 CB 1.479 10 residues pruned to eliminate duplicates Z: 9 12.205 2.164 0.564 0.518 0.875 0.625 CB 1.432 9 residues pruned to eliminate duplicates Z: 9 16.153 2.229 0.515 0.538 1.000 0.625 CB 1.630 9 residues pruned to eliminate duplicates Z: 11 10.460 2.120 0.284 0.647 0.900 0.500 CB 1.177 11 residues pruned to eliminate duplicates Z: 12 17.385 2.095 0.502 0.721 0.909 0.545 CB 1.501 9 residues pruned to eliminate duplicates Z: 11 19.896 2.061 0.707 0.820 0.900 0.600 CB 1.505 11 residues pruned to eliminate duplicates Z: 12 12.533 2.062 0.332 0.645 0.909 0.727 CB 1.321 12 residues pruned to eliminate duplicates Z: 11 15.797 2.182 0.306 0.752 0.900 0.500 CB 1.556 11 residues pruned to eliminate duplicates Z: 7 4.996 1.619 0.133 0.625 0.833 0.333 N 1.186 Z: 6 4.143 1.521 0.494 0.272 0.800 0.800 O 1.321 Z: 6 4.285 1.551 0.534 0.274 0.800 0.400 CB 1.301 9 residues pruned to eliminate duplicates Z: 6 2.681 1.449 -0.002 0.474 0.800 0.600 CB 1.064 7 residues pruned to eliminate duplicates Z: 9 12.597 1.749 0.688 0.739 0.875 0.250 CB 1.391 Z: 6 8.128 1.849 0.530 0.633 1.000 0.600 N 1.134 6 residues pruned to eliminate duplicates Z: 8 8.287 1.811 0.638 0.549 0.857 0.286 N 1.174 8 residues pruned to eliminate duplicates Z: 9 9.568 1.878 0.508 0.502 0.875 0.375 N 1.362 9 residues pruned to eliminate duplicates Z: 6 3.359 2.002 0.356 0.425 0.600 0.400 CB 0.997 6 residues pruned to eliminate duplicates Z: 7 4.834 1.968 0.185 0.398 1.000 0.500 CB 0.943 Z: 7 8.859 1.959 0.484 0.637 0.833 0.667 N 1.313 14 residues pruned to eliminate duplicates Z: 7 4.005 1.819 -0.018 0.246 0.833 0.000 CB 1.472 Z: 7 3.961 1.423 0.553 0.416 0.667 0.500 CB 1.199 7 residues pruned to eliminate duplicates 6 1.993 1.535 0.560 0.165 0.600 0.200 CB 0.933 ? Z: 6 2.515 1.614 0.283 0.226 0.600 0.400 CB 1.246 Z: 8 15.710 2.266 0.537 0.748 0.857 0.571 CB 1.593 15 residues pruned to eliminate duplicates Z: 9 11.637 2.122 0.546 0.836 0.750 0.625 CB 1.251 9 residues pruned to eliminate duplicates Z: 8 7.886 2.092 0.088 0.766 0.857 0.714 CB 1.206 7 residues pruned to eliminate duplicates Z: 8 15.348 2.227 0.552 0.833 0.857 0.857 CB 1.470 8 residues pruned to eliminate duplicates Z: 9 15.699 2.131 0.508 0.833 0.875 0.875 CB 1.481 7 residues pruned to eliminate duplicates Z: 8 8.655 1.545 0.696 0.709 0.857 0.714 O 1.205 6 residues pruned to eliminate duplicates Z: 13 18.607 1.950 0.457 0.875 1.000 1.000 CB 1.375 12 residues pruned to eliminate duplicates Z: 12 14.305 1.944 0.277 0.846 0.818 0.636 N 1.577 12 residues pruned to eliminate duplicates Z: 7 5.835 1.531 0.927 0.528 0.833 0.667 CB 0.943 7 residues pruned to eliminate duplicates Z: 6 6.408 1.629 0.536 0.753 0.800 0.600 O 1.143 5 residues pruned to eliminate duplicates Z: 7 8.048 1.989 0.312 0.749 0.833 0.667 CB 1.210 7 residues pruned to eliminate duplicates Z: 7 6.833 1.907 0.200 0.765 1.000 0.500 CB 0.963 7 residues pruned to eliminate duplicates Z: 7 6.029 1.926 0.145 0.643 1.000 0.667 CB 0.976 7 residues pruned to eliminate duplicates Z: 7 3.241 1.423 0.351 0.323 1.000 0.500 O 0.836 Z: 14 19.210 2.264 0.518 0.767 0.923 0.769 CB 1.325 14 residues pruned to eliminate duplicates Z: 13 16.482 2.257 0.502 0.702 0.750 0.583 CB 1.557 15 residues pruned to eliminate duplicates Z: 11 28.353 2.470 0.398 0.900 1.000 0.900 CB 1.855 10 residues pruned to eliminate duplicates Z: 13 29.620 2.411 0.504 0.897 1.000 0.750 CB 1.688 13 residues pruned to eliminate duplicates Z: 8 11.386 2.172 0.755 0.586 0.714 0.571 CB 1.455 8 residues pruned to eliminate duplicates Z: 27 26.637 2.262 0.396 0.598 0.885 0.615 CB 1.704 25 residues pruned to eliminate duplicates Z: 14 26.843 2.177 0.673 0.857 0.923 0.846 O 1.631 13 residues pruned to eliminate duplicates Z: 12 22.904 2.358 0.410 0.878 0.909 0.909 CB 1.657 12 residues pruned to eliminate duplicates Z: 16 18.050 2.347 0.487 0.579 0.867 0.600 CB 1.428 16 residues pruned to eliminate duplicates Z: 16 14.175 2.281 0.298 0.608 0.667 0.600 CB 1.673 16 residues pruned to eliminate duplicates Z: 17 16.637 2.353 0.207 0.648 0.750 0.625 CB 1.701 17 residues pruned to eliminate duplicates Z: 26 12.718 2.180 0.383 0.394 0.600 0.400 CB 1.573 26 residues pruned to eliminate duplicates Z: 13 13.795 2.215 0.401 0.370 0.917 0.250 CB 1.610 13 residues pruned to eliminate duplicates Z: 26 17.165 2.104 0.411 0.396 0.760 0.360 CB 1.699 24 residues pruned to eliminate duplicates Z: 6 6.387 1.744 0.901 0.386 0.800 0.200 O 1.216 Z: 8 6.583 1.649 0.829 0.404 0.714 0.571 CB 1.277 8 residues pruned to eliminate duplicates Z: 29 24.853 2.146 0.432 0.573 0.893 0.500 CB 1.596 36 residues pruned to eliminate duplicates 151 residues left after pruning, divided into chains as follows: A: 6 B: 18 C: 6 D: 9 E: 7 F: 12 G: 7 H: 6 I: 6 J: 9 K: 15 L: 7 M: 6 N: 29 O: 8 CC for partial structure against native data = 11.56 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.610, Connect. = 0.585 for dens.mod. cycle 1 = 0.300, Contrast = 0.726, Connect. = 0.628 for dens.mod. cycle 2 = 0.300, Contrast = 0.760, Connect. = 0.662 for dens.mod. cycle 3 = 0.300, Contrast = 0.751, Connect. = 0.672 for dens.mod. cycle 4 = 0.300, Contrast = 0.744, Connect. = 0.678 for dens.mod. cycle 5 = 0.300, Contrast = 0.737, Connect. = 0.682 for dens.mod. cycle 6 = 0.300, Contrast = 0.729, Connect. = 0.685 for dens.mod. cycle 7 = 0.300, Contrast = 0.723, Connect. = 0.688 for dens.mod. cycle 8 = 0.300, Contrast = 0.717, Connect. = 0.689 for dens.mod. cycle 9 = 0.300, Contrast = 0.713, Connect. = 0.691 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1607 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 309 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 14.275 2.123 0.512 0.743 0.727 0.545 CB 1.484 B: 7 15.265 2.755 -0.049 0.907 1.000 1.000 O 1.691 7 residues pruned to eliminate duplicates C: 13 13.577 2.293 0.165 0.877 1.000 0.917 CB 1.066 D: 10 21.640 2.284 0.474 0.816 1.000 0.556 CB 1.628 12 residues pruned to eliminate duplicates E: 11 18.675 2.068 0.472 0.866 0.900 0.800 CB 1.578 F: 12 15.643 2.404 -0.134 0.867 1.000 0.909 O 1.656 12 residues pruned to eliminate duplicates G: 11 13.501 2.292 0.089 0.895 1.000 1.000 CB 1.227 11 residues pruned to eliminate duplicates H: 7 9.205 1.970 0.232 0.791 0.667 0.500 CB 1.799 7 residues pruned to eliminate duplicates I: 9 15.600 2.153 0.250 0.901 1.000 0.875 CB 1.463 9 residues pruned to eliminate duplicates J: 11 4.818 1.557 0.784 0.352 0.800 0.400 CB 0.804 K: 6 8.783 2.221 0.333 0.837 1.000 1.000 CB 0.993 L: 6 10.410 1.728 0.844 0.801 1.000 0.800 CB 1.123 5 residues pruned to eliminate duplicates M: 6 4.356 1.774 0.638 0.292 0.600 0.400 N 1.412 N: 6 5.151 1.908 0.283 0.501 1.000 0.400 CB 0.940 4 residues pruned to eliminate duplicates O: 8 8.928 1.787 0.743 0.789 0.714 0.429 CB 1.177 P: 9 12.185 2.016 0.671 0.788 1.000 0.875 CB 0.993 11 residues pruned to eliminate duplicates Q: 7 5.493 1.790 0.337 0.492 0.833 0.667 CB 1.134 R: 12 24.568 2.356 0.359 0.900 1.000 0.909 O 1.653 9 residues pruned to eliminate duplicates S: 7 6.630 1.874 0.355 0.486 0.833 0.500 CA 1.298 T: 6 8.808 1.842 0.655 0.763 1.000 0.800 CB 1.023 U: 7 2.759 1.462 0.797 0.256 0.500 0.333 O 1.133 V: 13 13.804 1.936 0.560 0.534 0.917 0.583 CB 1.391 W: 6 3.251 1.331 0.254 0.426 0.800 0.600 CA 1.176 X: 10 16.386 2.164 0.431 0.891 0.889 0.778 CB 1.427 10 residues pruned to eliminate duplicates Y: 8 2.359 1.784 0.343 0.071 0.714 0.429 CB 0.912 Z: 9 4.253 1.726 0.556 0.220 0.500 0.500 O 1.556 Z: 8 14.378 2.324 0.323 0.710 0.857 0.571 N 1.704 8 residues pruned to eliminate duplicates Z: 12 12.352 2.055 0.532 0.707 0.636 0.455 N 1.541 12 residues pruned to eliminate duplicates Z: 8 2.767 1.529 0.381 0.213 0.571 0.286 CB 1.216 Z: 9 2.919 1.754 -0.015 0.207 0.750 0.375 CB 1.125 8 residues pruned to eliminate duplicates Z: 10 3.746 1.485 0.478 0.206 0.889 0.556 CB 0.907 Z: 6 4.972 1.717 1.074 0.298 0.800 0.400 N 0.979 Z: 6 6.521 1.626 0.172 0.846 1.000 0.800 CB 1.137 Z: 7 6.549 1.581 0.456 0.698 1.000 0.500 CB 0.969 Z: 15 9.406 1.838 0.362 0.469 0.714 0.429 N 1.451 15 residues pruned to eliminate duplicates Z: 9 3.556 1.500 0.611 0.187 0.750 0.375 N 1.010 Z: 7 3.424 1.505 0.397 0.311 0.667 0.500 O 1.229 Z: 9 6.240 1.431 0.143 0.869 1.000 0.750 CB 0.985 8 residues pruned to eliminate duplicates Z: 7 10.240 1.698 0.419 0.746 1.000 0.667 N 1.392 7 residues pruned to eliminate duplicates Z: 6 3.403 1.556 0.098 0.433 0.800 0.800 CB 1.194 Z: 6 6.445 1.644 0.299 0.828 1.000 0.400 CB 1.017 Z: 13 13.519 1.910 0.386 0.460 1.000 0.667 N 1.535 Z: 8 4.384 1.747 0.599 0.453 0.571 0.571 CB 1.089 Z: 15 9.691 1.740 0.351 0.568 0.786 0.357 N 1.313 Z: 10 6.303 2.159 0.665 0.256 0.667 0.333 CB 1.159 Z: 7 2.052 1.271 0.606 0.083 1.000 0.333 O 0.703 Z: 7 7.833 1.738 0.106 0.839 1.000 0.833 CB 1.243 7 residues pruned to eliminate duplicates Z: 8 6.978 1.697 0.067 0.738 1.000 0.714 CB 1.177 8 residues pruned to eliminate duplicates Z: 6 3.199 1.279 1.181 0.475 0.800 0.800 CB 0.658 Z: 6 2.334 1.867 0.216 0.261 0.800 0.400 CB 0.756 Z: 6 6.707 1.616 0.129 0.828 1.000 1.000 CB 1.239 4 residues pruned to eliminate duplicates Z: 9 3.018 1.469 -0.014 0.362 0.750 0.375 N 1.139 Z: 13 3.017 1.465 0.501 0.210 0.500 0.250 O 1.115 Z: 9 4.305 2.116 -0.165 0.635 0.875 0.750 CB 0.867 6 residues pruned to eliminate duplicates Z: 6 2.280 1.271 0.140 0.279 0.800 0.600 CB 1.130 Z: 6 4.258 1.793 -0.012 0.564 0.800 0.600 O 1.263 Z: 6 4.925 1.504 0.550 0.406 0.800 0.600 CB 1.303 Z: 6 2.461 1.137 0.440 0.475 0.800 0.600 CA 0.862 Z: 7 2.032 1.617 -0.065 0.283 0.667 0.500 CB 1.051 Z: 6 7.845 1.897 0.483 0.498 0.800 0.800 CB 1.562 Z: 6 2.863 1.388 0.722 0.412 0.600 0.200 N 0.979 Z: 8 3.642 1.222 0.250 0.844 0.857 0.857 O 0.782 Using tripeptides from previous cycle as seeds Z: 6 2.318 1.470 0.329 0.193 0.600 0.400 CB 1.275 4 residues pruned to eliminate duplicates Z: 9 5.895 1.650 0.297 0.697 0.750 0.750 CB 1.084 9 residues pruned to eliminate duplicates Z: 7 7.197 1.775 0.098 0.688 1.000 0.833 CB 1.269 7 residues pruned to eliminate duplicates Z: 6 8.542 1.938 0.285 0.587 1.000 0.400 CB 1.411 5 residues pruned to eliminate duplicates Z: 9 9.081 1.616 0.299 0.866 1.000 0.875 CB 1.120 9 residues pruned to eliminate duplicates Z: 7 6.004 1.805 0.178 0.517 0.833 0.500 CB 1.359 7 residues pruned to eliminate duplicates Z: 9 13.141 2.203 0.355 0.593 0.875 0.500 CB 1.627 9 residues pruned to eliminate duplicates Z: 7 10.017 1.996 0.493 0.701 0.833 0.667 O 1.371 7 residues pruned to eliminate duplicates Z: 9 8.600 2.185 0.325 0.529 0.875 0.625 CB 1.166 9 residues pruned to eliminate duplicates Z: 9 13.145 1.978 0.662 0.525 1.000 0.625 CB 1.378 9 residues pruned to eliminate duplicates Z: 9 7.858 2.053 0.567 0.397 0.625 0.625 CB 1.540 9 residues pruned to eliminate duplicates Z: 9 14.852 2.140 0.320 0.782 1.000 1.000 CB 1.450 9 residues pruned to eliminate duplicates Z: 11 11.229 2.129 0.408 0.747 0.800 0.800 CB 1.188 19 residues pruned to eliminate duplicates Z: 12 14.010 2.109 0.338 0.733 1.000 0.818 CB 1.214 12 residues pruned to eliminate duplicates Z: 10 10.451 2.045 0.411 0.482 0.778 0.333 CB 1.580 10 residues pruned to eliminate duplicates Z: 10 5.817 1.891 0.323 0.540 0.889 0.556 CB 0.839 10 residues pruned to eliminate duplicates Z: 8 5.386 1.772 0.187 0.441 0.857 0.571 CB 1.200 7 residues pruned to eliminate duplicates Z: 7 4.806 1.589 0.679 0.258 0.667 0.667 CB 1.455 7 residues pruned to eliminate duplicates Z: 8 3.626 1.593 0.806 0.219 0.571 0.429 O 1.159 8 residues pruned to eliminate duplicates Z: 11 2.571 1.510 -0.039 0.293 0.800 0.300 CB 0.883 Z: 7 7.547 1.657 0.712 0.553 0.833 0.333 N 1.238 Z: 7 3.460 1.428 0.071 0.742 1.000 0.500 N 0.744 7 residues pruned to eliminate duplicates Z: 10 9.380 1.818 0.182 0.799 1.000 0.778 CB 1.120 10 residues pruned to eliminate duplicates Z: 12 5.196 1.842 0.286 0.337 0.727 0.364 N 1.087 12 residues pruned to eliminate duplicates Z: 10 9.877 2.120 0.356 0.518 0.778 0.667 CB 1.447 10 residues pruned to eliminate duplicates Z: 8 5.096 2.368 0.160 0.265 0.571 0.429 CB 1.603 8 residues pruned to eliminate duplicates Z: 9 7.904 2.139 0.747 0.510 0.750 0.500 CB 0.987 9 residues pruned to eliminate duplicates Z: 7 15.249 2.456 0.729 0.775 0.833 0.667 CB 1.380 7 residues pruned to eliminate duplicates Z: 9 8.789 2.074 0.199 0.696 0.875 0.750 CB 1.194 Z: 11 12.817 1.999 0.023 0.797 1.000 0.900 CB 1.528 11 residues pruned to eliminate duplicates Z: 8 12.599 1.839 0.860 0.866 1.000 1.000 N 1.019 8 residues pruned to eliminate duplicates Z: 10 7.910 1.937 0.311 0.355 0.778 0.222 N 1.562 9 residues pruned to eliminate duplicates Z: 6 4.388 1.396 0.578 0.741 0.800 0.200 N 0.897 4 residues pruned to eliminate duplicates Z: 6 5.195 1.690 0.297 0.682 0.800 0.800 O 1.121 Z: 6 5.569 1.661 0.319 0.672 0.800 0.800 O 1.213 6 residues pruned to eliminate duplicates Z: 6 4.788 1.751 0.162 0.713 1.000 0.800 CB 0.868 5 residues pruned to eliminate duplicates Z: 7 6.909 1.743 0.497 0.643 0.667 0.667 CB 1.418 7 residues pruned to eliminate duplicates Z: 6 7.936 1.833 0.420 0.739 0.800 0.600 CB 1.375 6 residues pruned to eliminate duplicates Z: 7 2.300 1.494 0.107 0.173 0.833 0.167 O 1.012 Z: 8 15.656 2.575 0.192 0.734 0.857 0.714 O 1.823 8 residues pruned to eliminate duplicates Z: 11 11.662 2.314 0.284 0.437 0.800 0.500 N 1.656 11 residues pruned to eliminate duplicates Z: 11 12.905 2.425 0.413 0.383 0.800 0.700 CB 1.686 11 residues pruned to eliminate duplicates Z: 11 9.749 2.361 0.333 0.545 0.800 0.500 CB 1.171 11 residues pruned to eliminate duplicates Z: 12 22.054 2.391 0.240 0.745 1.000 0.636 CB 1.802 12 residues pruned to eliminate duplicates Z: 12 26.771 2.492 0.448 0.736 1.000 0.818 CB 1.810 12 residues pruned to eliminate duplicates Z: 13 28.360 2.409 0.292 0.929 1.000 0.917 CB 1.840 12 residues pruned to eliminate duplicates Z: 12 22.699 2.377 0.370 0.848 0.909 0.909 CB 1.715 12 residues pruned to eliminate duplicates Z: 16 19.224 2.349 0.279 0.698 0.867 0.733 CB 1.592 16 residues pruned to eliminate duplicates Z: 15 20.332 2.378 0.327 0.699 0.857 0.714 CB 1.676 15 residues pruned to eliminate duplicates Z: 13 6.003 1.888 0.544 0.335 0.667 0.167 CB 1.067 12 residues pruned to eliminate duplicates Z: 15 17.946 2.211 0.327 0.717 0.929 0.500 O 1.446 17 residues pruned to eliminate duplicates Z: 16 19.218 2.235 0.562 0.703 0.733 0.533 O 1.611 16 residues pruned to eliminate duplicates Z: 15 9.399 1.957 0.488 0.226 0.857 0.214 N 1.387 14 residues pruned to eliminate duplicates Z: 7 6.144 1.517 0.605 0.503 1.000 0.667 O 1.027 7 residues pruned to eliminate duplicates Z: 9 13.538 2.007 0.510 0.567 0.875 0.750 CB 1.693 15 residues pruned to eliminate duplicates Z: 6 4.115 1.399 0.201 0.471 1.000 0.600 CB 1.128 4 residues pruned to eliminate duplicates 116 residues left after pruning, divided into chains as follows: A: 12 B: 11 C: 7 D: 9 E: 6 F: 6 G: 7 H: 8 I: 7 J: 7 K: 12 L: 7 M: 7 N: 10 CC for partial structure against native data = 7.86 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.589, Connect. = 0.574 for dens.mod. cycle 1 = 0.300, Contrast = 0.711, Connect. = 0.617 for dens.mod. cycle 2 = 0.300, Contrast = 0.738, Connect. = 0.652 for dens.mod. cycle 3 = 0.300, Contrast = 0.734, Connect. = 0.664 for dens.mod. cycle 4 = 0.300, Contrast = 0.730, Connect. = 0.671 for dens.mod. cycle 5 = 0.300, Contrast = 0.723, Connect. = 0.677 for dens.mod. cycle 6 = 0.300, Contrast = 0.717, Connect. = 0.681 for dens.mod. cycle 7 = 0.300, Contrast = 0.711, Connect. = 0.683 for dens.mod. cycle 8 = 0.300, Contrast = 0.706, Connect. = 0.686 for dens.mod. cycle 9 = 0.300, Contrast = 0.701, Connect. = 0.688 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1608 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 330 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 14.518 2.344 0.221 0.832 0.833 0.667 CB 1.865 B: 7 13.026 2.427 0.345 0.816 0.667 0.667 CB 1.857 C: 7 3.893 1.976 0.549 0.383 0.500 0.333 CB 1.177 D: 13 10.292 1.780 0.385 0.709 0.917 0.667 O 1.087 10 residues pruned to eliminate duplicates E: 7 12.838 2.096 1.093 0.687 0.667 0.667 CB 1.510 F: 7 9.411 1.876 0.850 0.442 0.833 0.333 N 1.411 G: 7 15.221 2.186 0.243 0.845 1.000 0.667 O 1.701 H: 6 3.410 1.984 0.457 0.283 0.800 0.800 CB 0.843 I: 7 5.252 1.500 0.764 0.561 0.667 0.667 CB 1.145 J: 7 14.958 2.316 1.232 0.755 0.833 0.833 CB 1.129 K: 6 5.828 1.852 0.340 0.623 1.000 0.600 CB 0.935 7 residues pruned to eliminate duplicates L: 9 4.750 1.449 0.351 0.599 0.750 0.500 CB 1.040 M: 7 6.163 1.591 0.870 0.751 0.833 0.667 CB 0.811 N: 6 5.181 1.470 0.162 0.788 1.000 0.800 CB 1.053 O: 9 2.206 1.472 0.076 0.392 0.625 0.500 CB 0.883 P: 11 9.524 1.870 0.510 0.532 0.700 0.200 N 1.476 Q: 8 5.790 1.619 0.092 0.802 0.857 0.714 CB 1.110 R: 8 5.036 2.285 0.380 0.478 0.857 0.714 CB 0.720 8 residues pruned to eliminate duplicates S: 7 2.514 1.649 0.152 0.191 0.667 0.333 CB 1.173 T: 7 2.717 1.250 0.276 0.574 0.667 0.667 N 0.971 7 1.952 1.421 -0.089 0.249 0.833 0.500 N 0.987 ? U: 9 4.309 1.538 0.358 0.513 0.750 0.750 O 0.960 V: 6 2.938 1.803 0.921 0.266 0.600 0.200 N 0.825 W: 6 4.142 1.897 0.002 0.276 0.800 0.400 CB 1.571 X: 6 4.017 1.459 0.356 0.609 1.000 0.600 CB 0.818 Y: 6 2.819 1.415 0.202 0.360 0.800 0.400 O 1.078 Z: 9 3.944 1.552 0.273 0.380 0.750 0.500 CB 1.069 7 residues pruned to eliminate duplicates Z: 7 3.567 1.531 0.555 0.372 0.667 0.333 CB 1.053 Z: 14 7.157 1.810 0.469 0.334 0.615 0.538 CB 1.455 8 residues pruned to eliminate duplicates Z: 7 4.013 1.562 0.182 0.378 0.833 0.333 N 1.213 Z: 8 3.319 1.631 -0.135 0.367 1.000 0.714 CB 1.026 Z: 6 6.705 1.664 0.351 0.684 0.800 0.800 CB 1.409 Z: 8 2.971 1.477 -0.086 0.353 0.857 0.571 CB 1.136 Z: 10 4.521 1.416 0.489 0.306 0.889 0.444 CB 0.998 Z: 8 7.134 1.956 0.413 0.622 1.000 0.714 CB 0.869 Z: 6 2.027 1.305 0.511 0.296 0.600 0.400 CB 0.962 Z: 6 2.707 1.582 0.308 0.296 0.600 0.400 O 1.224 13 residues pruned to eliminate duplicates Z: 9 3.019 1.427 0.268 0.241 0.750 0.375 CB 1.061 6 1.184 1.371 -0.034 0.162 0.800 0.400 N 0.755 ? Z: 11 7.063 1.957 0.559 0.435 0.700 0.600 CB 1.119 6 residues pruned to eliminate duplicates Z: 6 2.309 1.212 0.400 0.416 0.800 0.400 C 0.831 Z: 12 9.261 1.901 0.681 0.452 0.636 0.545 CB 1.442 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 7.219 2.306 0.164 0.807 0.875 0.750 CB 0.832 8 residues pruned to eliminate duplicates Z: 8 4.137 2.320 -0.504 0.887 1.000 1.000 CB 0.980 Z: 7 17.680 2.681 0.589 0.845 1.000 0.833 CB 1.260 15 residues pruned to eliminate duplicates Z: 6 10.530 2.803 0.232 0.841 1.000 0.600 CB 1.017 6 residues pruned to eliminate duplicates Z: 8 10.921 2.412 0.414 0.767 0.857 0.857 CB 1.114 8 residues pruned to eliminate duplicates Z: 8 9.629 2.292 0.398 0.838 0.857 0.714 CB 0.990 8 residues pruned to eliminate duplicates Z: 8 7.865 2.159 0.155 0.695 0.857 0.714 CB 1.165 8 residues pruned to eliminate duplicates Z: 7 9.353 2.210 0.534 0.683 0.833 0.667 CB 1.142 7 residues pruned to eliminate duplicates Z: 9 5.218 2.045 0.247 0.858 0.875 0.750 CB 0.609 9 residues pruned to eliminate duplicates Z: 12 11.462 1.957 0.716 0.650 0.909 0.636 CB 0.984 11 residues pruned to eliminate duplicates Z: 9 21.949 2.283 0.714 0.815 1.000 0.750 O 1.509 11 residues pruned to eliminate duplicates Z: 10 22.148 2.137 0.553 0.842 1.000 0.778 CB 1.658 9 residues pruned to eliminate duplicates Z: 10 16.687 2.093 0.482 0.832 1.000 0.889 O 1.347 10 residues pruned to eliminate duplicates Z: 8 14.799 2.355 0.344 0.583 0.857 0.714 CB 1.905 8 residues pruned to eliminate duplicates Z: 9 17.384 2.160 0.468 0.839 0.875 0.625 CB 1.653 9 residues pruned to eliminate duplicates Z: 6 7.600 1.937 1.146 0.462 1.000 0.400 CB 0.849 Z: 11 9.905 2.102 0.127 0.803 1.000 0.700 CB 1.015 17 residues pruned to eliminate duplicates Z: 12 15.727 2.057 0.563 0.757 0.909 0.545 CB 1.290 12 residues pruned to eliminate duplicates Z: 7 4.025 2.073 0.527 0.659 0.833 0.667 CB 0.538 Z: 6 2.823 1.483 -0.030 0.391 0.800 0.000 CB 1.232 Z: 8 8.184 1.563 0.652 0.625 0.857 0.571 O 1.243 8 residues pruned to eliminate duplicates Z: 10 11.715 1.419 0.866 0.839 0.889 0.778 N 1.239 9 residues pruned to eliminate duplicates Z: 11 4.175 1.458 0.090 0.650 0.700 0.300 O 1.032 11 residues pruned to eliminate duplicates Z: 6 4.732 1.675 0.466 0.280 0.800 0.200 CB 1.381 Z: 8 6.237 1.528 0.632 0.693 0.714 0.286 N 1.109 14 residues pruned to eliminate duplicates Z: 7 3.736 1.687 0.408 0.407 0.500 0.333 CB 1.415 7 residues pruned to eliminate duplicates Z: 9 5.259 1.606 0.335 0.229 0.875 0.500 N 1.360 Z: 7 6.902 1.377 0.885 0.837 0.833 0.667 CB 0.975 Z: 6 5.861 1.453 0.794 0.660 0.800 0.400 O 1.084 6 residues pruned to eliminate duplicates Z: 11 7.578 1.780 0.246 0.354 1.000 0.500 CB 1.264 11 residues pruned to eliminate duplicates Z: 15 8.189 1.836 0.586 0.377 0.786 0.500 CB 1.090 15 residues pruned to eliminate duplicates Z: 10 15.531 1.840 0.575 0.898 0.889 0.778 CB 1.437 14 residues pruned to eliminate duplicates Z: 12 15.909 1.825 0.288 0.845 1.000 0.636 O 1.517 10 residues pruned to eliminate duplicates Z: 11 14.093 1.937 0.434 0.786 0.900 0.500 CB 1.387 11 residues pruned to eliminate duplicates Z: 10 13.117 1.955 0.369 0.724 0.889 0.667 CB 1.501 10 residues pruned to eliminate duplicates Z: 6 5.900 1.596 0.815 0.459 0.800 0.400 CB 1.187 5 residues pruned to eliminate duplicates Z: 6 2.861 1.299 0.707 0.791 1.000 0.400 O 0.447 6 residues pruned to eliminate duplicates Z: 12 8.671 1.781 0.284 0.564 0.909 0.364 O 1.182 11 residues pruned to eliminate duplicates Z: 6 10.772 1.839 0.302 0.805 1.000 0.800 N 1.541 5 residues pruned to eliminate duplicates Z: 7 5.481 1.589 0.520 0.898 1.000 0.833 CB 0.663 7 residues pruned to eliminate duplicates Z: 7 4.332 1.717 0.381 0.583 0.667 0.500 CB 1.033 7 residues pruned to eliminate duplicates Z: 7 4.153 1.557 0.483 0.589 0.667 0.333 CB 1.012 7 residues pruned to eliminate duplicates Z: 6 2.350 1.455 0.247 0.116 0.800 0.200 CB 1.175 Z: 6 3.795 1.265 0.856 0.395 0.800 0.600 O 1.009 5 residues pruned to eliminate duplicates 122 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 9 D: 8 E: 6 F: 6 G: 9 H: 10 I: 10 J: 9 K: 7 L: 8 M: 6 N: 8 O: 13 CC for partial structure against native data = 8.51 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.600, Connect. = 0.572 for dens.mod. cycle 1 = 0.300, Contrast = 0.719, Connect. = 0.618 for dens.mod. cycle 2 = 0.300, Contrast = 0.743, Connect. = 0.654 for dens.mod. cycle 3 = 0.300, Contrast = 0.734, Connect. = 0.665 for dens.mod. cycle 4 = 0.300, Contrast = 0.727, Connect. = 0.671 for dens.mod. cycle 5 = 0.300, Contrast = 0.719, Connect. = 0.676 for dens.mod. cycle 6 = 0.300, Contrast = 0.713, Connect. = 0.680 for dens.mod. cycle 7 = 0.300, Contrast = 0.708, Connect. = 0.683 for dens.mod. cycle 8 = 0.300, Contrast = 0.705, Connect. = 0.685 for dens.mod. cycle 9 = 0.300, Contrast = 0.702, Connect. = 0.687 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1615 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 314 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 16.511 2.554 0.358 0.725 0.833 0.667 CB 1.904 B: 6 7.576 2.133 0.182 0.753 0.800 0.600 CB 1.340 C: 10 17.556 2.255 0.697 0.721 0.778 0.667 CB 1.610 D: 7 4.060 2.120 0.027 0.628 0.833 0.500 CB 0.810 E: 8 14.705 2.343 0.174 0.764 1.000 0.857 CB 1.599 F: 7 7.774 1.916 0.276 0.859 1.000 0.667 O 0.956 G: 8 4.382 1.761 0.720 0.206 0.571 0.286 N 1.356 H: 8 6.108 1.774 0.607 0.666 0.857 0.714 O 0.810 I: 7 3.509 1.630 0.597 0.249 0.833 0.667 CB 0.881 J: 8 6.621 2.082 0.763 0.347 0.714 0.429 CB 1.126 K: 6 4.757 2.087 0.942 0.300 0.600 0.600 N 1.094 L: 6 7.318 1.674 0.316 0.709 1.000 1.000 CB 1.228 M: 10 7.164 1.699 0.706 0.333 0.778 0.556 CB 1.272 N: 13 19.849 2.077 0.573 0.731 0.833 0.750 CB 1.710 17 residues pruned to eliminate duplicates O: 7 11.428 2.097 1.147 0.592 1.000 0.833 CB 0.949 P: 9 3.456 1.503 0.248 0.363 0.750 0.625 CB 1.006 Q: 7 6.758 1.846 0.643 0.856 1.000 0.833 CB 0.670 R: 10 14.231 1.943 0.508 0.848 0.889 0.889 CB 1.352 S: 7 2.006 1.526 0.254 0.226 0.667 0.667 CB 0.885 T: 6 2.730 1.453 0.105 0.488 1.000 0.400 N 0.770 U: 10 6.226 2.042 0.521 0.816 0.667 0.556 CB 0.762 10 residues pruned to eliminate duplicates V: 6 4.278 1.458 0.303 0.480 1.000 0.400 N 1.028 W: 10 4.882 1.511 0.647 0.253 0.667 0.333 N 1.303 X: 7 4.495 1.613 0.944 0.405 0.833 0.333 CB 0.776 Y: 9 9.972 2.074 0.437 0.808 0.750 0.750 CB 1.205 6 residues pruned to eliminate duplicates Z: 8 2.485 1.531 0.675 0.177 0.571 0.429 CB 0.947 Z: 6 5.748 1.872 0.197 0.598 0.800 0.600 CB 1.306 6 1.491 1.019 -0.160 0.783 1.000 1.000 N 0.607 ? Z: 7 9.000 2.075 0.310 0.594 0.833 0.333 N 1.483 Z: 7 4.876 1.430 0.436 0.411 1.000 0.833 CB 1.064 9 residues pruned to eliminate duplicates Z: 8 5.460 1.629 0.476 0.328 0.857 0.571 CB 1.210 Z: 10 5.048 1.709 -0.024 0.418 1.000 0.444 N 1.099 Z: 12 9.459 2.005 0.478 0.561 0.727 0.545 CB 1.247 12 residues pruned to eliminate duplicates 9 1.789 1.274 0.396 0.075 0.625 0.375 CB 0.990 ? Z: 7 2.595 1.343 0.469 0.353 0.667 0.333 N 0.945 Z: 6 3.094 1.278 0.445 0.299 1.000 0.400 CB 0.938 6 1.825 0.896 0.111 0.774 1.000 0.800 O 0.644 ? Z: 7 2.333 1.003 0.427 0.782 1.000 1.000 N 0.519 7 residues pruned to eliminate duplicates Z: 9 4.115 1.430 0.372 0.383 0.750 0.500 CB 1.119 7 1.998 1.459 0.089 0.347 0.500 0.167 CB 1.212 ? Z: 7 3.033 1.915 0.498 0.094 0.667 0.333 N 1.090 Z: 6 3.442 1.909 0.837 0.100 0.600 0.400 CB 1.220 Z: 9 3.215 1.246 0.257 0.363 0.875 0.500 N 0.962 Z: 6 2.601 1.332 0.136 0.271 0.800 0.600 O 1.246 Z: 8 2.250 1.297 0.434 0.368 0.857 0.286 N 0.615 Using tripeptides from previous cycle as seeds 6 0.941 1.319 0.201 0.312 0.400 0.400 N 0.818 ? Z: 11 3.033 1.527 0.179 0.171 0.700 0.300 CB 1.134 Z: 9 13.075 2.443 0.122 0.859 1.000 0.875 CB 1.241 9 residues pruned to eliminate duplicates Z: 7 10.837 2.695 0.677 0.478 0.833 0.667 CB 1.201 Z: 9 21.776 2.292 1.015 0.858 1.000 0.625 CB 1.227 7 residues pruned to eliminate duplicates Z: 9 11.909 2.327 0.495 0.897 1.000 1.000 CB 0.866 9 residues pruned to eliminate duplicates Z: 12 10.344 2.177 0.385 0.664 0.909 0.727 CB 0.978 12 residues pruned to eliminate duplicates Z: 11 13.208 2.288 0.505 0.778 0.900 0.600 CB 1.054 11 residues pruned to eliminate duplicates Z: 11 14.583 2.244 0.624 0.829 0.900 0.600 CB 1.058 24 residues pruned to eliminate duplicates Z: 6 14.915 2.091 0.997 0.793 0.800 0.600 O 1.545 13 residues pruned to eliminate duplicates Z: 7 12.178 2.077 0.704 0.720 0.833 0.500 CB 1.382 7 residues pruned to eliminate duplicates Z: 8 10.657 2.203 0.557 0.397 1.000 0.571 CB 1.310 7 residues pruned to eliminate duplicates Z: 7 15.757 2.230 0.519 0.803 0.833 0.667 O 1.749 6 residues pruned to eliminate duplicates Z: 7 10.062 2.143 -0.017 0.860 0.833 0.667 O 1.720 7 residues pruned to eliminate duplicates Z: 10 10.803 2.018 0.224 0.604 0.889 0.333 CB 1.486 10 residues pruned to eliminate duplicates Z: 8 9.587 2.036 0.427 0.637 0.714 0.286 O 1.535 8 residues pruned to eliminate duplicates Z: 6 6.535 1.567 0.374 0.562 1.000 0.400 N 1.278 Z: 10 9.421 1.537 0.507 0.793 1.000 0.778 O 1.048 Z: 7 5.962 1.588 0.537 0.677 0.833 0.833 O 1.017 7 residues pruned to eliminate duplicates Z: 7 7.253 1.742 0.784 0.568 0.667 0.500 O 1.338 7 residues pruned to eliminate duplicates Z: 8 6.708 1.702 0.305 0.413 1.000 0.571 N 1.250 8 residues pruned to eliminate duplicates Z: 6 3.297 1.589 0.412 0.426 0.800 0.200 N 0.888 6 residues pruned to eliminate duplicates Z: 7 3.357 1.473 0.305 0.525 0.667 0.500 N 1.043 7 residues pruned to eliminate duplicates Z: 8 2.655 1.676 0.266 0.165 0.571 0.429 O 1.244 8 residues pruned to eliminate duplicates Z: 7 3.230 1.526 0.305 0.137 0.833 0.500 CB 1.248 7 residues pruned to eliminate duplicates Z: 6 6.381 1.664 0.491 0.411 1.000 0.400 CB 1.262 6 residues pruned to eliminate duplicates Z: 8 4.547 1.691 0.655 0.303 0.714 0.429 CB 1.071 8 residues pruned to eliminate duplicates Z: 7 5.084 1.680 0.331 0.273 0.833 0.667 N 1.441 7 residues pruned to eliminate duplicates Z: 7 4.821 1.698 0.242 0.343 0.833 0.667 N 1.328 7 residues pruned to eliminate duplicates Z: 7 4.781 1.698 -0.013 0.608 1.000 0.667 CB 1.051 Z: 7 5.764 1.591 0.499 0.834 1.000 0.833 CB 0.740 5 residues pruned to eliminate duplicates Z: 8 14.786 2.232 0.392 0.753 1.000 0.571 CB 1.435 15 residues pruned to eliminate duplicates Z: 6 11.238 2.265 0.150 0.833 1.000 0.800 O 1.447 6 residues pruned to eliminate duplicates Z: 8 5.363 2.360 -0.237 0.664 0.857 0.714 CB 1.128 8 residues pruned to eliminate duplicates Z: 9 9.147 2.229 0.947 0.349 0.750 0.500 CB 1.169 9 residues pruned to eliminate duplicates Z: 7 13.860 2.537 0.194 0.703 1.000 0.833 CB 1.553 7 residues pruned to eliminate duplicates Z: 10 13.937 2.136 0.418 0.709 0.889 0.556 CB 1.428 8 residues pruned to eliminate duplicates 93 residues left after pruning, divided into chains as follows: A: 10 B: 13 C: 7 D: 8 E: 6 F: 9 G: 9 H: 10 I: 9 J: 12 CC for partial structure against native data = 9.57 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.611, Connect. = 0.575 for dens.mod. cycle 1 = 0.300, Contrast = 0.727, Connect. = 0.618 for dens.mod. cycle 2 = 0.300, Contrast = 0.751, Connect. = 0.655 for dens.mod. cycle 3 = 0.300, Contrast = 0.739, Connect. = 0.667 for dens.mod. cycle 4 = 0.300, Contrast = 0.729, Connect. = 0.674 for dens.mod. cycle 5 = 0.300, Contrast = 0.721, Connect. = 0.679 for dens.mod. cycle 6 = 0.300, Contrast = 0.715, Connect. = 0.682 for dens.mod. cycle 7 = 0.300, Contrast = 0.708, Connect. = 0.684 for dens.mod. cycle 8 = 0.300, Contrast = 0.703, Connect. = 0.687 for dens.mod. cycle 9 = 0.300, Contrast = 0.697, Connect. = 0.688 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1599 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 323 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 2.423 1.764 0.203 0.174 0.750 0.250 CB 0.798 B: 6 2.736 1.838 0.089 0.296 0.600 0.600 N 1.280 C: 9 6.042 2.065 0.665 0.665 0.875 0.875 CB 0.609 D: 7 2.176 2.003 0.099 0.245 0.500 0.500 CB 1.083 E: 8 11.804 2.014 0.323 0.808 0.857 0.714 O 1.494 F: 6 7.833 2.383 0.075 0.814 0.600 0.600 O 1.735 G: 7 9.752 2.008 0.293 0.773 0.833 0.667 O 1.445 8 residues pruned to eliminate duplicates H: 6 13.327 2.507 0.467 0.560 0.800 0.800 CB 1.912 I: 6 5.385 1.957 0.127 0.496 0.800 0.600 O 1.370 J: 8 14.000 2.213 0.892 0.777 0.857 0.857 CB 1.155 9 residues pruned to eliminate duplicates K: 9 13.537 2.142 0.553 0.770 0.875 0.750 CB 1.295 8 residues pruned to eliminate duplicates L: 13 24.851 2.350 0.239 0.854 1.000 0.667 CB 1.821 M: 7 15.333 2.143 0.406 0.817 1.000 0.833 O 1.577 7 residues pruned to eliminate duplicates N: 9 12.445 2.223 0.421 0.748 0.750 0.625 CB 1.488 9 residues pruned to eliminate duplicates O: 10 5.527 1.811 0.492 0.254 0.778 0.444 CB 1.163 P: 7 14.694 2.444 0.338 0.753 1.000 0.667 CB 1.464 7 residues pruned to eliminate duplicates Q: 6 2.508 1.917 -0.176 0.683 1.000 0.800 CB 0.600 R: 6 4.077 2.021 0.470 0.624 0.800 0.600 CB 0.683 S: 8 3.875 2.356 0.230 0.273 0.429 0.143 CB 1.525 T: 6 2.774 1.730 0.615 0.263 0.600 0.400 CB 0.970 6 residues pruned to eliminate duplicates U: 9 5.806 1.633 0.238 0.771 1.000 0.625 CB 0.798 V: 7 7.197 2.074 0.702 0.592 0.833 0.667 CB 0.915 6 residues pruned to eliminate duplicates W: 11 8.081 1.851 0.623 0.351 0.700 0.500 CB 1.427 10 residues pruned to eliminate duplicates X: 7 9.673 2.400 -0.190 0.738 0.833 0.667 CB 1.968 Y: 9 12.009 2.254 0.380 0.567 0.750 0.625 N 1.707 8 residues pruned to eliminate duplicates Z: 6 2.174 1.587 0.071 0.288 0.600 0.600 O 1.211 Z: 8 4.115 1.645 0.596 0.293 0.714 0.571 O 1.047 Z: 9 4.936 1.623 0.502 0.415 0.750 0.625 O 1.044 9 residues pruned to eliminate duplicates Z: 9 15.766 2.159 0.465 0.786 1.000 0.750 O 1.370 16 residues pruned to eliminate duplicates Z: 9 5.751 1.606 0.157 0.606 1.000 0.375 CB 0.990 Z: 6 4.488 1.750 -0.040 0.625 0.800 0.600 CB 1.328 Z: 7 3.500 1.852 -0.141 0.360 0.667 0.500 CB 1.566 Z: 8 8.227 2.067 0.123 0.619 1.000 0.429 CB 1.197 7 residues pruned to eliminate duplicates Z: 7 7.978 1.634 1.760 0.315 0.667 0.500 N 1.329 Z: 10 6.646 1.506 0.610 0.563 0.778 0.333 N 1.105 Z: 6 4.996 1.524 0.722 0.423 0.800 0.400 N 1.153 Z: 6 5.952 1.345 0.832 0.712 1.000 0.800 O 0.892 Z: 6 5.658 1.316 0.817 0.483 1.000 0.600 N 1.076 Z: 7 2.364 1.355 0.429 0.246 0.667 0.500 O 1.003 Z: 6 6.182 1.624 0.238 0.510 1.000 0.800 CB 1.360 Z: 14 3.896 1.550 0.355 0.237 0.615 0.385 CB 1.134 Z: 6 4.511 1.438 0.580 0.754 0.800 0.600 N 0.884 5 residues pruned to eliminate duplicates Z: 8 7.184 1.575 1.302 0.436 0.714 0.286 O 1.120 Z: 7 10.042 2.043 0.316 0.618 1.000 0.500 CB 1.365 Z: 6 3.243 1.496 0.228 0.414 0.800 0.400 CB 1.080 6 1.946 1.505 0.137 0.457 0.600 0.600 O 0.886 ? Z: 9 5.087 2.093 0.412 0.474 0.750 0.500 CB 0.833 7 1.990 1.145 0.194 0.501 0.833 0.667 CB 0.713 ? Z: 12 19.868 2.335 0.343 0.848 0.909 0.909 O 1.559 12 residues pruned to eliminate duplicates 7 1.972 1.145 0.648 0.477 0.667 0.500 CB 0.655 ? Z: 9 6.339 1.450 0.413 0.579 1.000 0.500 N 1.014 Z: 7 4.070 1.434 0.191 0.599 0.833 0.500 N 1.063 7 residues pruned to eliminate duplicates Z: 9 5.341 1.992 0.391 0.499 0.875 0.500 CB 0.780 Z: 9 4.422 1.389 0.310 0.409 0.875 0.875 CB 1.080 6 1.827 1.383 -0.100 0.387 0.800 0.600 O 0.925 ? Z: 9 6.697 1.602 0.197 0.656 0.875 0.375 N 1.221 9 residues pruned to eliminate duplicates Z: 6 3.915 1.627 0.714 0.322 0.600 0.600 O 1.273 Z: 9 9.794 1.954 1.031 0.812 0.875 0.875 CB 0.760 Z: 14 22.199 2.248 0.450 0.744 0.923 0.846 CB 1.644 14 residues pruned to eliminate duplicates Z: 6 4.841 1.496 0.591 0.585 0.800 0.600 CB 1.048 Z: 7 3.833 1.452 0.712 0.529 0.667 0.500 O 0.918 6 1.501 1.345 0.024 0.300 0.800 0.800 CB 0.762 ? Using tripeptides from previous cycle as seeds Z: 6 2.746 1.307 0.825 0.486 0.800 0.400 CB 0.653 Z: 7 5.291 1.638 0.402 0.477 0.833 0.667 N 1.156 Z: 14 20.379 2.250 0.316 0.795 0.846 0.615 CB 1.742 14 residues pruned to eliminate duplicates Z: 11 9.856 2.194 0.352 0.400 0.700 0.500 N 1.667 11 residues pruned to eliminate duplicates Z: 10 14.168 2.225 0.388 0.482 0.889 0.667 N 1.751 9 residues pruned to eliminate duplicates Z: 14 30.498 2.272 0.645 0.898 0.923 0.769 CB 1.754 14 residues pruned to eliminate duplicates Z: 13 29.847 2.441 0.555 0.820 0.917 0.667 CB 1.876 13 residues pruned to eliminate duplicates Z: 13 22.231 2.434 0.299 0.812 0.833 0.667 CB 1.855 19 residues pruned to eliminate duplicates Z: 11 19.238 2.381 0.468 0.758 0.800 0.500 CB 1.730 11 residues pruned to eliminate duplicates Z: 13 23.986 2.456 0.305 0.883 0.917 0.750 CB 1.704 13 residues pruned to eliminate duplicates Z: 13 23.041 2.291 0.518 0.839 0.917 0.750 CB 1.557 13 residues pruned to eliminate duplicates Z: 14 19.919 2.307 0.208 0.717 1.000 0.846 CB 1.629 14 residues pruned to eliminate duplicates Z: 7 2.239 1.844 -0.284 0.348 0.833 0.500 CB 0.980 Z: 9 20.109 2.147 0.570 0.874 1.000 0.750 CB 1.535 9 residues pruned to eliminate duplicates Z: 8 17.310 2.262 0.389 0.888 1.000 0.857 CB 1.500 8 residues pruned to eliminate duplicates Z: 8 9.598 2.353 0.499 0.528 0.571 0.429 N 1.751 8 residues pruned to eliminate duplicates Z: 8 11.413 2.162 0.273 0.649 1.000 0.857 CB 1.364 8 residues pruned to eliminate duplicates Z: 9 13.466 2.046 0.523 0.569 1.000 0.375 N 1.429 9 residues pruned to eliminate duplicates Z: 11 12.224 2.091 0.450 0.555 0.800 0.400 CB 1.511 8 residues pruned to eliminate duplicates Z: 9 18.295 2.280 0.265 0.864 1.000 0.875 CB 1.644 9 residues pruned to eliminate duplicates Z: 12 4.622 1.508 0.172 0.349 0.818 0.182 O 1.136 Z: 10 7.446 1.633 0.103 0.768 1.000 0.778 O 1.087 22 residues pruned to eliminate duplicates Z: 8 8.291 1.721 0.586 0.791 0.714 0.714 N 1.244 10 residues pruned to eliminate duplicates Z: 9 9.893 1.714 0.288 0.772 1.000 0.750 N 1.245 8 residues pruned to eliminate duplicates Z: 7 5.179 1.669 -0.090 0.803 1.000 0.833 O 1.068 7 residues pruned to eliminate duplicates Z: 8 4.831 1.720 0.355 0.551 0.714 0.571 N 1.044 8 residues pruned to eliminate duplicates Z: 11 6.654 1.689 0.139 0.506 0.800 0.500 N 1.360 8 residues pruned to eliminate duplicates Z: 8 3.883 1.543 0.034 0.696 0.857 0.429 N 0.897 8 residues pruned to eliminate duplicates Z: 11 2.986 1.429 0.316 0.193 0.800 0.200 CB 0.906 Z: 7 5.977 1.882 0.116 0.877 1.000 0.833 CB 0.844 Z: 7 5.644 1.938 -0.214 0.862 1.000 0.833 CB 1.111 16 residues pruned to eliminate duplicates Z: 9 8.259 1.708 0.584 0.780 1.000 0.750 CB 0.843 7 residues pruned to eliminate duplicates Z: 6 7.674 1.884 0.358 0.819 1.000 0.800 CB 1.017 6 residues pruned to eliminate duplicates Z: 7 10.036 2.220 0.397 0.685 0.833 0.500 N 1.339 6 residues pruned to eliminate duplicates Z: 6 5.894 2.502 0.001 0.789 1.000 1.000 CB 0.816 6 residues pruned to eliminate duplicates Z: 9 10.070 2.309 0.182 0.476 0.875 0.375 N 1.527 5 residues pruned to eliminate duplicates Z: 8 11.312 2.365 0.502 0.735 1.000 1.000 CB 0.974 10 residues pruned to eliminate duplicates Z: 9 8.877 2.274 -0.070 0.878 1.000 1.000 CB 1.078 9 residues pruned to eliminate duplicates Z: 11 7.535 2.218 0.043 0.521 0.700 0.700 CB 1.441 11 residues pruned to eliminate duplicates Z: 9 15.210 2.189 0.320 0.757 0.875 0.875 CB 1.692 6 residues pruned to eliminate duplicates Z: 12 12.422 2.165 0.529 0.685 0.818 0.636 CB 1.167 11 residues pruned to eliminate duplicates Z: 11 13.494 2.119 0.215 0.726 0.800 0.700 CB 1.691 11 residues pruned to eliminate duplicates Z: 6 5.660 2.065 0.845 0.431 0.800 0.400 CB 0.892 6 residues pruned to eliminate duplicates 95 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 9 D: 14 E: 7 F: 12 G: 11 H: 13 I: 14 CC for partial structure against native data = 10.44 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.631, Connect. = 0.579 for dens.mod. cycle 1 = 0.300, Contrast = 0.738, Connect. = 0.623 for dens.mod. cycle 2 = 0.300, Contrast = 0.755, Connect. = 0.657 for dens.mod. cycle 3 = 0.300, Contrast = 0.738, Connect. = 0.666 for dens.mod. cycle 4 = 0.300, Contrast = 0.727, Connect. = 0.674 for dens.mod. cycle 5 = 0.300, Contrast = 0.717, Connect. = 0.680 for dens.mod. cycle 6 = 0.300, Contrast = 0.709, Connect. = 0.683 for dens.mod. cycle 7 = 0.300, Contrast = 0.700, Connect. = 0.685 for dens.mod. cycle 8 = 0.300, Contrast = 0.693, Connect. = 0.686 for dens.mod. cycle 9 = 0.300, Contrast = 0.687, Connect. = 0.687 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1609 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 321 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 18.110 2.552 0.225 0.857 0.889 0.778 CB 1.601 B: 13 21.498 2.623 -0.048 0.840 1.000 0.917 CB 1.854 C: 13 23.272 2.622 0.232 0.861 0.917 0.833 CB 1.667 13 residues pruned to eliminate duplicates D: 13 22.690 2.503 -0.014 0.895 1.000 0.917 CB 1.903 13 residues pruned to eliminate duplicates E: 8 15.317 2.490 0.659 0.621 0.857 0.286 CB 1.459 8 residues pruned to eliminate duplicates F: 6 9.235 2.666 -0.052 0.860 0.800 0.800 CB 1.502 4 residues pruned to eliminate duplicates G: 7 4.915 2.106 0.396 0.301 0.500 0.333 O 1.704 H: 9 13.069 2.550 0.116 0.867 1.000 0.750 CB 1.188 9 residues pruned to eliminate duplicates I: 6 3.303 1.722 0.244 0.488 0.600 0.600 O 1.164 J: 7 8.255 1.803 0.826 0.358 0.833 0.500 CB 1.432 K: 7 4.954 2.054 0.571 0.538 0.667 0.500 CB 0.906 L: 12 8.075 2.110 0.642 0.347 0.545 0.182 O 1.522 12 residues pruned to eliminate duplicates M: 6 6.162 2.049 0.711 0.324 0.600 0.400 CB 1.590 N: 7 15.252 2.320 0.463 0.895 1.000 1.000 CB 1.315 7 residues pruned to eliminate duplicates O: 6 4.023 1.917 -0.233 0.786 1.000 0.600 CB 0.951 P: 9 13.702 1.968 0.330 0.836 1.000 0.625 CB 1.386 Q: 6 6.809 2.184 0.177 0.655 0.800 0.200 CB 1.282 R: 6 8.823 2.003 0.235 0.803 1.000 0.800 CB 1.224 S: 14 24.664 2.423 0.330 0.876 0.923 0.846 CB 1.672 14 residues pruned to eliminate duplicates T: 6 2.792 1.886 0.610 0.276 0.600 0.600 CB 0.883 6 residues pruned to eliminate duplicates U: 13 20.557 2.560 0.219 0.809 0.917 0.667 CB 1.585 13 residues pruned to eliminate duplicates V: 10 9.180 1.907 0.272 0.689 1.000 0.778 CB 1.061 6 1.845 1.467 0.011 0.275 0.600 0.600 C 1.197 ? W: 6 6.626 2.218 0.181 0.841 0.800 0.600 CB 1.055 6 1.727 1.383 0.407 0.266 0.600 0.400 CB 0.864 ? X: 8 11.313 2.027 0.318 0.907 1.000 0.857 CB 1.137 6 residues pruned to eliminate duplicates Y: 10 5.826 1.861 0.431 0.350 0.556 0.333 CB 1.543 7 residues pruned to eliminate duplicates Z: 7 2.745 1.538 0.743 0.326 0.667 0.333 CB 0.759 Z: 14 3.831 1.534 0.034 0.179 0.769 0.385 O 1.283 Z: 7 3.378 1.577 0.419 0.472 0.667 0.333 CB 0.951 Z: 7 7.343 1.867 0.583 0.642 0.667 0.500 N 1.332 Z: 6 4.393 1.695 0.335 0.486 0.800 0.800 O 1.101 Z: 12 3.236 1.508 0.577 0.250 0.727 0.273 N 0.753 Z: 6 6.274 1.617 0.123 0.830 1.000 1.000 CB 1.161 Z: 9 11.190 2.230 0.147 0.840 1.000 0.625 CB 1.155 10 residues pruned to eliminate duplicates Z: 10 3.816 1.836 0.503 0.156 0.778 0.556 N 0.903 Z: 9 2.712 1.580 0.091 0.301 0.750 0.750 CB 0.927 6 residues pruned to eliminate duplicates Z: 18 10.410 2.098 0.158 0.499 0.824 0.353 CB 1.264 17 residues pruned to eliminate duplicates Z: 7 8.176 1.702 0.571 0.537 1.000 0.333 CB 1.204 Z: 7 2.606 2.034 0.620 0.247 0.500 0.333 CB 0.864 Z: 6 2.549 1.485 0.490 0.284 0.600 0.600 O 1.094 Z: 13 18.442 2.362 0.524 0.667 0.917 0.833 CB 1.382 13 residues pruned to eliminate duplicates Z: 6 9.754 1.716 1.210 0.661 0.800 0.800 CB 1.238 Z: 8 4.714 1.938 0.253 0.485 0.571 0.286 N 1.303 Z: 8 3.809 1.718 0.070 0.572 1.000 0.714 CB 0.731 6 residues pruned to eliminate duplicates Z: 7 2.866 1.299 0.610 0.365 0.667 0.500 O 0.970 Z: 10 2.319 1.451 0.352 0.186 0.667 0.333 CB 0.862 Z: 6 2.845 1.236 0.524 0.332 1.000 0.400 N 0.812 Z: 6 2.552 1.329 0.220 0.437 0.800 0.400 N 0.939 Z: 11 5.243 1.669 0.407 0.329 0.700 0.600 CB 1.217 7 residues pruned to eliminate duplicates Z: 6 2.741 1.190 0.060 0.642 0.800 0.600 CA 1.063 Using tripeptides from previous cycle as seeds Z: 6 3.576 1.551 0.398 0.610 0.600 0.400 O 1.108 Z: 6 2.850 1.601 0.435 0.151 0.800 0.400 CB 1.066 6 residues pruned to eliminate duplicates Z: 15 10.516 1.824 0.715 0.280 0.857 0.214 N 1.344 Z: 6 2.777 1.596 0.162 0.326 0.800 0.800 O 1.013 Z: 12 19.261 2.778 -0.200 0.848 1.000 0.818 CB 1.939 12 residues pruned to eliminate duplicates Z: 7 15.490 2.658 0.440 0.605 0.833 0.667 CB 1.795 7 residues pruned to eliminate duplicates Z: 10 11.743 2.507 0.445 0.444 0.667 0.444 CB 1.717 10 residues pruned to eliminate duplicates Z: 10 28.045 2.818 0.427 0.816 0.889 0.889 CB 1.987 10 residues pruned to eliminate duplicates Z: 11 28.285 2.744 0.422 0.859 0.900 0.900 CB 1.874 11 residues pruned to eliminate duplicates Z: 13 23.127 2.607 0.130 0.819 0.917 0.667 CB 1.875 13 residues pruned to eliminate duplicates Z: 18 19.663 2.437 0.215 0.606 0.882 0.471 CB 1.650 13 residues pruned to eliminate duplicates Z: 14 27.439 2.559 0.232 0.851 0.923 0.923 CB 1.935 18 residues pruned to eliminate duplicates Z: 14 31.246 2.492 0.242 0.921 1.000 0.846 O 1.970 14 residues pruned to eliminate duplicates Z: 13 30.981 2.717 0.152 0.909 1.000 0.917 CB 2.028 13 residues pruned to eliminate duplicates Z: 16 22.549 2.404 0.198 0.781 0.933 0.800 CB 1.690 16 residues pruned to eliminate duplicates Z: 17 19.832 2.202 0.306 0.663 0.938 0.625 CB 1.582 17 residues pruned to eliminate duplicates Z: 7 2.764 1.797 -0.036 0.275 0.667 0.167 CB 1.260 7 residues pruned to eliminate duplicates Z: 7 17.468 2.362 0.756 0.802 0.833 0.500 CB 1.585 12 residues pruned to eliminate duplicates Z: 6 19.227 2.283 0.681 0.818 1.000 0.600 CB 1.701 5 residues pruned to eliminate duplicates Z: 7 10.132 2.003 0.622 0.660 0.667 0.500 N 1.645 7 residues pruned to eliminate duplicates Z: 11 7.327 1.879 0.531 0.524 1.000 0.500 CB 0.786 11 residues pruned to eliminate duplicates Z: 9 7.786 2.004 0.290 0.579 0.875 0.625 CB 1.128 9 residues pruned to eliminate duplicates Z: 14 8.701 1.870 0.313 0.521 0.846 0.385 CB 1.138 14 residues pruned to eliminate duplicates Z: 9 2.018 1.498 0.085 0.142 0.750 0.125 CB 0.912 Z: 7 4.910 1.325 0.615 0.846 1.000 1.000 O 0.696 Z: 6 4.884 1.543 0.248 0.711 1.000 0.600 CB 0.937 6 residues pruned to eliminate duplicates Z: 7 6.246 1.671 0.758 0.450 0.833 0.333 N 1.096 Z: 6 5.923 1.590 0.350 0.553 1.000 0.800 CB 1.172 5 residues pruned to eliminate duplicates Z: 8 5.756 2.074 -0.100 0.723 1.000 0.714 CB 0.953 14 residues pruned to eliminate duplicates Z: 10 10.121 2.140 0.166 0.824 1.000 0.889 CB 1.021 10 residues pruned to eliminate duplicates Z: 12 9.792 2.141 0.201 0.383 0.909 0.455 CB 1.430 12 residues pruned to eliminate duplicates Z: 9 14.041 2.291 0.516 0.582 0.875 0.375 CB 1.509 9 residues pruned to eliminate duplicates Z: 10 13.349 2.259 0.672 0.479 0.778 0.556 CB 1.547 9 residues pruned to eliminate duplicates Z: 13 10.601 1.736 0.427 0.821 0.917 0.667 CB 1.020 12 residues pruned to eliminate duplicates Z: 13 12.868 1.843 0.511 0.741 0.917 0.667 CB 1.173 19 residues pruned to eliminate duplicates Z: 13 9.459 2.042 0.072 0.746 0.750 0.667 CB 1.334 13 residues pruned to eliminate duplicates Z: 8 4.498 1.987 1.235 0.327 0.571 0.286 CB 0.810 7 residues pruned to eliminate duplicates Z: 13 7.965 2.044 0.395 0.598 0.667 0.583 CB 1.102 13 residues pruned to eliminate duplicates Z: 9 5.496 1.748 -0.152 0.552 0.875 0.625 N 1.424 Z: 8 7.181 1.844 0.090 0.671 0.857 0.714 N 1.345 9 residues pruned to eliminate duplicates Z: 9 7.881 1.602 0.124 0.794 1.000 0.750 N 1.196 7 residues pruned to eliminate duplicates Z: 7 9.263 1.460 0.664 0.763 1.000 1.000 O 1.233 7 residues pruned to eliminate duplicates Z: 6 6.867 1.930 0.014 0.668 1.000 0.400 CB 1.344 6 residues pruned to eliminate duplicates Z: 7 4.327 1.776 0.259 0.464 0.833 0.500 N 0.983 7 residues pruned to eliminate duplicates Z: 9 4.693 1.693 0.092 0.439 0.875 0.500 N 1.092 9 residues pruned to eliminate duplicates 81 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 10 E: 14 F: 8 G: 8 H: 13 I: 10 CC for partial structure against native data = 7.93 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.595, Connect. = 0.577 for dens.mod. cycle 1 = 0.300, Contrast = 0.711, Connect. = 0.618 for dens.mod. cycle 2 = 0.300, Contrast = 0.730, Connect. = 0.654 for dens.mod. cycle 3 = 0.300, Contrast = 0.717, Connect. = 0.665 for dens.mod. cycle 4 = 0.300, Contrast = 0.708, Connect. = 0.673 for dens.mod. cycle 5 = 0.300, Contrast = 0.700, Connect. = 0.678 for dens.mod. cycle 6 = 0.300, Contrast = 0.692, Connect. = 0.682 for dens.mod. cycle 7 = 0.300, Contrast = 0.686, Connect. = 0.684 for dens.mod. cycle 8 = 0.300, Contrast = 0.680, Connect. = 0.686 for dens.mod. cycle 9 = 0.300, Contrast = 0.676, Connect. = 0.688 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1648 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 307 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 32.302 2.952 0.124 0.901 1.000 1.000 CB 2.095 B: 15 19.028 2.499 0.094 0.847 0.857 0.857 CB 1.611 14 residues pruned to eliminate duplicates C: 15 20.012 2.495 -0.065 0.859 1.000 0.857 CB 1.688 D: 13 27.649 2.803 0.148 0.900 1.000 0.833 CB 1.771 14 residues pruned to eliminate duplicates E: 12 7.749 2.539 -0.341 0.813 0.909 0.909 CB 1.170 12 residues pruned to eliminate duplicates F: 14 27.168 2.623 0.163 0.895 1.000 0.923 CB 1.771 14 residues pruned to eliminate duplicates G: 6 2.375 2.018 0.761 0.293 0.400 0.400 CB 0.942 H: 13 6.121 2.061 0.956 0.122 0.500 0.333 N 1.409 I: 7 7.243 1.998 0.975 0.666 0.667 0.333 CB 0.964 J: 8 14.156 2.314 0.338 0.837 1.000 1.000 CB 1.292 K: 7 7.200 1.993 0.500 0.378 0.667 0.500 CB 1.680 L: 14 23.728 2.533 0.371 0.832 1.000 0.692 CB 1.422 15 residues pruned to eliminate duplicates M: 7 13.823 1.862 0.797 0.819 1.000 0.667 N 1.278 N: 8 6.913 1.871 0.915 0.213 0.714 0.286 N 1.433 O: 10 16.673 2.514 0.260 0.800 1.000 0.778 CB 1.350 10 residues pruned to eliminate duplicates P: 10 25.080 2.783 0.281 0.851 1.000 0.889 CB 1.735 14 residues pruned to eliminate duplicates Q: 6 2.214 1.906 0.172 0.288 0.600 0.600 CB 0.937 R: 12 16.293 2.167 0.110 0.862 1.000 0.909 CB 1.500 S: 10 2.915 1.640 0.087 0.286 0.667 0.333 CB 1.040 6 residues pruned to eliminate duplicates T: 6 2.701 1.820 0.709 0.529 0.400 0.400 CB 0.943 U: 6 5.228 2.061 0.545 0.386 0.600 0.400 CB 1.381 6 residues pruned to eliminate duplicates V: 6 6.411 2.047 0.016 0.836 1.000 1.000 CB 1.032 W: 8 4.982 1.708 0.321 0.565 0.714 0.571 O 1.097 6 residues pruned to eliminate duplicates X: 6 3.961 1.793 0.038 0.364 0.800 0.600 O 1.377 Y: 7 6.387 1.760 0.260 0.381 1.000 0.500 N 1.334 Z: 6 7.560 1.978 0.182 0.537 1.000 0.800 O 1.395 6 residues pruned to eliminate duplicates Z: 9 8.311 2.121 -0.083 0.900 1.000 0.750 CB 1.078 Z: 7 7.800 1.671 0.431 0.879 0.833 0.500 N 1.158 6 residues pruned to eliminate duplicates Z: 7 3.156 1.549 -0.147 0.521 1.000 0.667 CB 0.956 Z: 16 6.388 1.512 0.303 0.355 0.867 0.667 N 1.130 10 residues pruned to eliminate duplicates Z: 7 8.357 2.156 0.862 0.807 0.667 0.333 CB 0.975 Z: 8 3.470 1.658 0.512 0.327 0.571 0.429 O 1.107 Z: 9 12.218 1.907 0.697 0.547 1.000 0.625 N 1.274 Z: 6 4.281 1.293 0.548 0.495 1.000 0.400 O 0.961 Z: 7 4.402 1.651 0.155 0.769 1.000 1.000 CB 0.743 Z: 7 3.421 1.429 0.222 0.632 1.000 0.500 CB 0.707 Z: 12 23.139 2.817 -0.031 0.867 1.000 1.000 CB 1.869 12 residues pruned to eliminate duplicates Z: 10 2.773 2.093 0.236 0.056 0.556 0.111 CB 1.157 Z: 8 2.291 1.431 0.146 0.348 0.714 0.429 CB 0.872 Z: 7 5.227 2.021 0.845 0.555 0.667 0.500 CB 0.813 8 residues pruned to eliminate duplicates Z: 7 5.909 1.599 0.408 0.411 1.000 0.500 O 1.176 Z: 12 29.015 2.899 0.092 0.886 1.000 0.909 CB 1.995 12 residues pruned to eliminate duplicates Z: 9 3.559 1.297 0.355 0.393 0.875 0.625 CB 0.916 Z: 6 2.099 1.240 -0.006 0.567 0.800 0.600 N 0.892 Z: 7 3.357 1.700 -0.177 0.649 1.000 0.833 O 0.853 Z: 15 4.678 1.611 0.210 0.302 0.786 0.429 CB 1.018 11 residues pruned to eliminate duplicates Z: 8 4.403 1.990 0.002 0.406 0.857 0.429 N 1.075 Z: 6 5.927 1.594 0.360 0.677 1.000 0.800 N 1.039 5 residues pruned to eliminate duplicates Z: 6 2.843 1.273 0.229 0.345 1.000 0.400 N 0.961 Z: 6 2.328 1.284 0.125 0.484 1.000 0.800 N 0.732 Z: 6 3.402 1.334 0.235 0.489 1.000 1.000 CB 0.933 Z: 9 4.357 1.944 0.697 0.293 0.750 0.375 CB 0.785 9 residues pruned to eliminate duplicates Z: 6 3.466 1.456 0.493 0.273 0.800 0.200 O 1.152 Using tripeptides from previous cycle as seeds Z: 8 7.814 1.709 0.173 0.699 1.000 0.857 CB 1.229 Z: 6 3.114 1.178 0.255 0.573 1.000 0.000 CB 0.878 Z: 6 4.757 1.473 0.405 0.571 1.000 0.600 O 0.960 Z: 6 3.242 1.238 0.838 0.600 0.800 0.400 O 0.724 6 residues pruned to eliminate duplicates Z: 9 5.505 1.833 0.686 0.193 0.750 0.500 CB 1.211 15 residues pruned to eliminate duplicates Z: 13 8.164 1.932 0.627 0.215 0.667 0.583 O 1.574 16 residues pruned to eliminate duplicates Z: 6 3.842 1.573 0.405 0.404 0.800 0.600 N 1.075 6 residues pruned to eliminate duplicates Z: 13 6.979 1.901 0.393 0.286 0.667 0.250 CB 1.452 13 residues pruned to eliminate duplicates Z: 9 6.456 1.785 0.771 0.344 0.625 0.375 O 1.369 9 residues pruned to eliminate duplicates Z: 12 28.613 2.954 0.011 0.883 1.000 0.818 CB 2.089 12 residues pruned to eliminate duplicates Z: 13 27.860 2.854 -0.030 0.912 1.000 0.833 CB 2.058 13 residues pruned to eliminate duplicates Z: 10 25.223 2.938 0.120 0.852 0.889 0.889 CB 2.125 10 residues pruned to eliminate duplicates Z: 12 26.217 2.829 0.008 0.822 1.000 0.818 CB 2.097 11 residues pruned to eliminate duplicates Z: 12 29.430 2.980 -0.015 0.919 1.000 1.000 CB 2.130 12 residues pruned to eliminate duplicates Z: 22 20.189 2.288 0.337 0.570 0.905 0.714 CB 1.489 14 residues pruned to eliminate duplicates Z: 13 25.898 2.823 -0.029 0.924 1.000 0.917 CB 1.915 13 residues pruned to eliminate duplicates Z: 12 28.140 2.903 0.153 0.845 0.909 0.818 CB 2.074 12 residues pruned to eliminate duplicates Z: 12 36.481 2.963 0.236 0.919 1.000 0.909 CB 2.117 20 residues pruned to eliminate duplicates Z: 15 28.052 2.501 0.338 0.890 0.929 0.714 CB 1.736 15 residues pruned to eliminate duplicates Z: 15 26.667 2.583 0.290 0.776 0.929 0.786 CB 1.806 15 residues pruned to eliminate duplicates Z: 13 29.033 2.852 0.119 0.917 1.000 0.917 CB 1.853 13 residues pruned to eliminate duplicates Z: 12 7.690 1.849 0.047 0.496 0.909 0.545 CB 1.323 12 residues pruned to eliminate duplicates Z: 12 12.753 2.068 0.575 0.487 0.909 0.455 CB 1.316 8 residues pruned to eliminate duplicates Z: 8 17.126 2.355 0.750 0.805 1.000 0.857 CB 1.204 12 residues pruned to eliminate duplicates Z: 9 15.039 2.195 0.577 0.862 1.000 0.875 CB 1.128 9 residues pruned to eliminate duplicates Z: 10 8.016 2.130 0.611 0.597 0.889 0.667 CB 0.799 10 residues pruned to eliminate duplicates Z: 9 10.002 2.206 0.586 0.740 1.000 1.000 CB 0.815 9 residues pruned to eliminate duplicates Z: 7 4.284 1.757 -0.160 0.446 1.000 0.333 CB 1.253 6 residues pruned to eliminate duplicates Z: 7 3.090 1.700 -0.255 0.723 0.833 0.667 O 0.978 7 residues pruned to eliminate duplicates Z: 6 7.752 1.870 0.254 0.779 1.000 0.600 O 1.156 7 residues pruned to eliminate duplicates Z: 8 5.976 1.565 0.237 0.834 0.857 0.714 CB 1.021 8 residues pruned to eliminate duplicates Z: 7 4.737 1.612 0.285 0.595 0.833 0.500 N 1.023 6 residues pruned to eliminate duplicates Z: 7 7.208 1.883 0.353 0.623 0.833 0.667 CB 1.234 7 residues pruned to eliminate duplicates Z: 10 15.794 2.224 0.456 0.552 1.000 0.667 CB 1.546 9 residues pruned to eliminate duplicates Z: 7 5.811 2.194 0.336 0.865 1.000 0.833 CB 0.593 7 residues pruned to eliminate duplicates Z: 8 12.426 2.434 0.380 0.488 0.857 0.286 N 1.651 8 residues pruned to eliminate duplicates Z: 9 16.574 2.443 0.594 0.584 0.875 0.750 CB 1.588 9 residues pruned to eliminate duplicates Z: 13 9.213 2.153 0.168 0.413 0.833 0.500 CB 1.391 11 residues pruned to eliminate duplicates Z: 10 11.034 2.067 0.266 0.870 1.000 0.667 CB 1.026 10 residues pruned to eliminate duplicates Z: 12 6.386 1.951 0.489 0.554 0.818 0.727 CB 0.768 12 residues pruned to eliminate duplicates Z: 12 6.738 2.123 0.154 0.599 0.727 0.727 CB 1.037 12 residues pruned to eliminate duplicates Z: 12 11.493 2.206 0.267 0.741 0.818 0.818 CB 1.221 9 residues pruned to eliminate duplicates Z: 13 9.490 1.924 0.395 0.805 0.917 0.667 CB 0.853 13 residues pruned to eliminate duplicates Z: 12 10.501 1.736 0.491 0.617 0.818 0.545 CB 1.339 9 residues pruned to eliminate duplicates Z: 8 8.437 1.916 0.231 0.698 0.857 0.714 N 1.316 8 residues pruned to eliminate duplicates Z: 9 10.084 1.839 0.561 0.569 0.875 0.375 O 1.328 9 residues pruned to eliminate duplicates Z: 9 6.792 1.827 0.314 0.474 0.875 0.500 N 1.174 9 residues pruned to eliminate duplicates Z: 9 6.467 1.775 0.318 0.474 0.750 0.625 N 1.338 Z: 8 6.873 1.802 0.021 0.714 0.857 0.714 CB 1.357 17 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 8 D: 7 E: 7 F: 6 G: 6 H: 8 I: 6 J: 10 K: 13 L: 8 M: 8 N: 12 CC for partial structure against native data = 9.77 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.589, Connect. = 0.581 for dens.mod. cycle 1 = 0.300, Contrast = 0.702, Connect. = 0.618 for dens.mod. cycle 2 = 0.300, Contrast = 0.730, Connect. = 0.653 for dens.mod. cycle 3 = 0.300, Contrast = 0.719, Connect. = 0.664 for dens.mod. cycle 4 = 0.300, Contrast = 0.710, Connect. = 0.672 for dens.mod. cycle 5 = 0.300, Contrast = 0.701, Connect. = 0.676 for dens.mod. cycle 6 = 0.300, Contrast = 0.694, Connect. = 0.680 for dens.mod. cycle 7 = 0.300, Contrast = 0.687, Connect. = 0.682 for dens.mod. cycle 8 = 0.300, Contrast = 0.680, Connect. = 0.683 for dens.mod. cycle 9 = 0.300, Contrast = 0.676, Connect. = 0.685 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1625 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 306 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 16.344 2.512 0.122 0.855 0.917 0.750 CB 1.348 B: 7 21.373 2.576 0.361 0.768 1.000 0.667 CB 1.963 C: 7 3.962 2.050 0.556 0.309 0.667 0.500 CB 0.940 D: 6 2.982 2.001 0.065 0.232 0.800 0.200 N 1.068 E: 7 2.378 1.766 0.856 0.249 0.500 0.500 CB 0.791 F: 8 6.145 2.292 -0.137 0.809 1.000 0.714 CB 0.897 G: 8 5.151 2.044 -0.003 0.800 0.857 0.429 CB 0.858 H: 11 20.169 2.425 0.334 0.884 1.000 1.000 CB 1.425 8 residues pruned to eliminate duplicates I: 7 7.851 2.122 0.087 0.798 0.833 0.667 CB 1.284 J: 6 9.422 1.792 0.438 0.795 1.000 0.800 CB 1.262 K: 7 5.333 1.615 0.347 0.475 0.833 0.333 N 1.232 L: 7 5.691 1.830 0.005 0.581 0.833 0.667 CB 1.402 M: 8 5.301 1.867 0.310 0.582 0.714 0.714 O 1.060 N: 7 3.550 1.637 0.144 0.316 0.667 0.333 N 1.422 O: 8 5.229 1.663 -0.060 0.579 1.000 0.571 N 1.172 P: 10 7.300 1.856 0.878 0.172 0.778 0.556 CB 1.335 Q: 9 10.841 2.033 0.457 0.768 0.875 0.750 CB 1.166 R: 9 5.000 1.841 0.456 0.239 0.750 0.375 CB 1.189 S: 9 9.802 2.021 0.563 0.897 1.000 0.875 CB 0.785 8 residues pruned to eliminate duplicates T: 7 7.847 1.610 0.472 0.864 1.000 1.000 CB 0.991 U: 7 3.892 1.868 0.040 0.510 0.833 0.500 CB 0.972 V: 7 3.918 1.510 0.823 0.299 0.667 0.333 CB 1.091 W: 11 5.228 1.789 0.705 0.282 0.700 0.500 N 0.991 X: 6 3.801 1.551 0.409 0.765 0.800 0.800 O 0.769 6 residues pruned to eliminate duplicates Y: 7 5.854 1.885 0.182 0.498 1.000 0.667 CB 1.074 Z: 9 4.969 1.704 0.520 0.338 0.625 0.375 CB 1.295 Z: 6 6.537 1.847 0.547 0.602 0.800 0.800 CB 1.160 Z: 7 5.265 1.751 0.179 0.558 1.000 0.667 CB 0.984 8 residues pruned to eliminate duplicates Z: 10 5.108 1.846 0.553 0.220 0.556 0.444 CB 1.484 Z: 6 2.385 1.394 0.362 0.413 0.600 0.200 N 1.025 Z: 7 3.007 1.359 0.505 0.248 0.833 0.333 N 0.963 Z: 9 6.510 1.467 0.301 0.779 0.875 0.500 CB 1.078 Z: 6 2.671 1.783 0.575 0.522 0.600 0.200 CB 0.694 6 residues pruned to eliminate duplicates Z: 21 16.405 2.205 0.308 0.577 0.750 0.600 CB 1.575 13 residues pruned to eliminate duplicates Z: 7 3.340 1.250 0.371 0.650 0.667 0.667 C 1.037 Z: 6 2.174 1.350 0.096 0.468 0.800 0.600 CB 0.849 Z: 6 6.117 1.761 0.930 0.381 0.600 0.400 CA 1.522 Z: 6 2.553 1.769 0.370 0.420 0.600 0.600 CB 0.854 Z: 8 9.462 2.143 0.808 0.722 0.857 0.714 CB 0.881 8 residues pruned to eliminate duplicates Z: 6 2.878 1.459 0.105 0.451 0.800 0.600 CB 1.050 Z: 6 3.304 1.343 0.178 0.381 1.000 0.400 CB 1.060 Z: 8 6.094 1.279 0.700 0.717 0.857 0.571 CB 1.015 Z: 6 2.084 1.376 0.682 0.387 0.600 0.400 N 0.757 Z: 7 2.461 1.265 -0.143 0.477 1.000 0.667 N 0.949 Z: 7 5.785 1.777 0.183 0.512 0.833 0.667 CB 1.332 7 residues pruned to eliminate duplicates Z: 7 6.039 1.469 0.488 0.671 1.000 0.500 O 0.962 Z: 8 3.619 1.568 0.491 0.366 0.857 0.429 CB 0.788 7 0.839 1.113 0.229 0.238 0.500 0.333 O 0.678 ? Z: 7 2.778 1.436 0.112 0.335 0.833 0.667 N 1.021 Z: 7 2.595 1.250 0.382 0.311 0.833 0.500 CB 0.907 Z: 6 2.405 1.342 0.629 0.352 0.800 0.000 CB 0.722 Z: 9 3.299 1.597 0.524 0.309 0.750 0.500 O 0.790 9 residues pruned to eliminate duplicates Z: 9 5.150 2.018 0.748 0.415 0.500 0.375 CB 1.129 7 1.913 1.084 0.158 0.398 0.833 0.500 CB 0.833 ? Z: 8 6.342 1.621 0.547 0.762 1.000 0.714 CB 0.757 Z: 14 11.975 2.113 0.389 0.426 0.692 0.462 CB 1.766 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.833 1.528 0.252 0.474 1.000 0.800 CB 0.919 Z: 6 5.780 1.499 1.205 0.209 1.000 0.200 N 1.103 6 residues pruned to eliminate duplicates 7 1.521 1.287 0.813 0.343 0.667 0.000 CB 0.474 ? Z: 8 2.949 1.243 0.609 0.595 1.000 0.429 O 0.509 5 residues pruned to eliminate duplicates Z: 7 3.542 1.365 0.563 0.434 0.833 0.667 O 0.871 7 residues pruned to eliminate duplicates Z: 7 5.908 1.853 0.040 0.501 1.000 0.500 CB 1.250 7 residues pruned to eliminate duplicates Z: 9 10.955 2.032 0.182 0.701 0.875 0.625 CB 1.534 Z: 8 10.732 2.256 0.214 0.877 1.000 0.857 CB 1.076 26 residues pruned to eliminate duplicates Z: 9 7.050 2.023 0.441 0.863 1.000 0.875 CB 0.627 9 residues pruned to eliminate duplicates Z: 7 6.028 2.280 0.561 0.419 0.667 0.333 CB 1.128 14 residues pruned to eliminate duplicates Z: 6 10.291 2.320 0.261 0.585 1.000 0.600 CB 1.449 15 residues pruned to eliminate duplicates Z: 9 10.606 2.146 0.488 0.630 0.875 0.625 CB 1.188 8 residues pruned to eliminate duplicates Z: 6 5.847 1.446 0.679 0.495 1.000 0.800 N 1.082 Z: 6 8.154 1.533 0.489 0.691 1.000 0.800 O 1.341 6 residues pruned to eliminate duplicates 6 1.890 1.258 0.438 0.512 0.800 0.600 CB 0.577 ? 6 1.900 1.169 0.304 0.384 1.000 0.400 N 0.630 ? Z: 7 6.498 1.773 0.138 0.521 1.000 0.833 CB 1.288 15 residues pruned to eliminate duplicates Z: 7 3.301 1.718 0.193 0.306 0.667 0.333 CB 1.223 Z: 6 3.026 1.759 0.029 0.479 0.600 0.600 O 1.273 6 residues pruned to eliminate duplicates Z: 8 8.905 2.062 0.671 0.224 0.857 0.571 N 1.574 19 residues pruned to eliminate duplicates Z: 14 23.741 2.522 0.369 0.778 0.923 0.692 CB 1.616 21 residues pruned to eliminate duplicates Z: 14 19.941 2.572 0.124 0.856 0.846 0.692 CB 1.666 14 residues pruned to eliminate duplicates Z: 13 29.594 2.719 0.129 0.834 1.000 0.917 CB 2.087 14 residues pruned to eliminate duplicates Z: 13 20.443 2.723 -0.075 0.819 0.917 0.833 CB 1.937 14 residues pruned to eliminate duplicates Z: 13 21.344 2.691 0.216 0.813 0.833 0.667 CB 1.721 13 residues pruned to eliminate duplicates Z: 14 25.184 2.539 0.284 0.742 0.923 0.846 CB 1.869 12 residues pruned to eliminate duplicates Z: 11 24.769 2.603 0.552 0.658 0.800 0.600 N 2.094 12 residues pruned to eliminate duplicates Z: 14 23.303 2.479 0.085 0.874 1.000 0.923 CB 1.748 14 residues pruned to eliminate duplicates Z: 10 19.994 2.730 0.525 0.787 0.778 0.667 N 1.598 10 residues pruned to eliminate duplicates Z: 13 22.745 2.736 0.000 0.819 0.917 0.833 CB 1.985 13 residues pruned to eliminate duplicates Z: 10 22.863 2.753 0.601 0.783 0.889 0.444 CB 1.516 10 residues pruned to eliminate duplicates Z: 7 14.289 2.173 0.770 0.715 1.000 0.667 CB 1.248 Z: 6 17.425 2.387 1.005 0.859 1.000 1.000 CB 1.198 6 residues pruned to eliminate duplicates Z: 8 12.800 2.047 0.424 0.848 1.000 1.000 CB 1.232 7 residues pruned to eliminate duplicates Z: 8 13.566 2.056 0.539 0.793 1.000 0.714 CB 1.253 8 residues pruned to eliminate duplicates Z: 8 12.490 2.059 0.635 0.802 1.000 0.714 CB 1.077 8 residues pruned to eliminate duplicates Z: 6 3.892 1.693 0.206 0.415 0.800 0.600 N 1.165 Z: 8 4.822 1.890 0.187 0.688 0.857 0.429 CB 0.798 14 residues pruned to eliminate duplicates Z: 6 9.361 2.091 0.368 0.713 1.000 0.600 CB 1.206 5 residues pruned to eliminate duplicates Z: 6 6.580 2.103 0.114 0.688 0.800 0.600 O 1.321 6 residues pruned to eliminate duplicates Z: 9 5.303 1.824 0.450 0.284 0.625 0.375 CB 1.447 9 residues pruned to eliminate duplicates Z: 6 11.270 2.139 0.329 0.616 1.000 0.400 CB 1.587 7 residues pruned to eliminate duplicates Z: 9 8.091 1.585 0.337 0.750 0.875 0.625 N 1.234 8 residues pruned to eliminate duplicates Z: 8 6.660 1.737 0.250 0.760 0.857 0.857 O 1.073 8 residues pruned to eliminate duplicates Z: 8 9.578 1.747 0.507 0.727 0.857 0.714 O 1.307 7 residues pruned to eliminate duplicates Z: 8 6.559 1.604 0.316 0.863 0.857 0.714 O 1.005 8 residues pruned to eliminate duplicates Z: 7 7.081 1.772 0.166 0.498 1.000 0.667 CB 1.401 7 residues pruned to eliminate duplicates Z: 9 4.718 1.791 0.141 0.435 0.750 0.500 CB 1.165 9 residues pruned to eliminate duplicates Z: 7 11.090 1.916 0.434 0.669 1.000 0.500 CB 1.410 9 residues pruned to eliminate duplicates Z: 9 10.274 1.737 0.371 0.696 1.000 0.750 O 1.275 9 residues pruned to eliminate duplicates Z: 9 4.319 1.644 0.410 0.412 0.625 0.375 CB 1.156 6 residues pruned to eliminate duplicates 102 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 7 D: 7 E: 9 F: 6 G: 8 H: 13 I: 8 J: 6 K: 10 L: 15 CC for partial structure against native data = 9.65 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.611, Connect. = 0.584 for dens.mod. cycle 1 = 0.300, Contrast = 0.723, Connect. = 0.625 for dens.mod. cycle 2 = 0.300, Contrast = 0.742, Connect. = 0.657 for dens.mod. cycle 3 = 0.300, Contrast = 0.729, Connect. = 0.667 for dens.mod. cycle 4 = 0.300, Contrast = 0.718, Connect. = 0.674 for dens.mod. cycle 5 = 0.300, Contrast = 0.711, Connect. = 0.678 for dens.mod. cycle 6 = 0.300, Contrast = 0.703, Connect. = 0.681 for dens.mod. cycle 7 = 0.300, Contrast = 0.696, Connect. = 0.683 for dens.mod. cycle 8 = 0.300, Contrast = 0.690, Connect. = 0.685 for dens.mod. cycle 9 = 0.300, Contrast = 0.685, Connect. = 0.686 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1623 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 317 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 20.420 2.525 0.187 0.857 0.846 0.615 CB 1.646 B: 14 25.155 2.366 0.168 0.837 1.000 0.769 CB 1.887 13 residues pruned to eliminate duplicates C: 15 19.726 2.299 0.356 0.840 1.000 0.714 CB 1.262 D: 6 4.853 1.690 0.600 0.293 0.800 0.600 CB 1.265 E: 7 3.626 1.947 0.922 0.305 0.500 0.333 N 0.982 F: 7 2.139 1.623 0.084 0.248 0.667 0.500 CB 0.995 G: 8 3.402 1.498 0.377 0.368 0.857 0.286 N 0.838 H: 13 20.216 2.424 0.453 0.854 1.000 0.917 CB 1.224 14 residues pruned to eliminate duplicates I: 12 22.126 2.531 0.041 0.901 1.000 1.000 CB 1.808 12 residues pruned to eliminate duplicates J: 7 14.859 2.556 0.411 0.731 0.833 0.833 CB 1.640 7 residues pruned to eliminate duplicates K: 7 2.111 1.707 0.379 0.247 0.500 0.500 CB 0.980 3 residues pruned to eliminate duplicates L: 6 11.059 2.162 0.259 0.806 1.000 0.800 CB 1.392 M: 6 2.656 1.518 0.095 0.345 0.800 0.400 N 1.056 N: 6 6.176 1.537 0.088 0.728 1.000 0.600 C 1.345 O: 7 5.108 1.576 0.067 0.840 1.000 0.667 CB 0.926 P: 7 5.826 1.741 0.405 0.738 1.000 0.667 CB 0.785 Q: 6 3.891 1.889 -0.003 0.674 1.000 0.400 CB 0.787 R: 7 6.970 1.814 0.329 0.571 0.833 0.667 CB 1.322 S: 7 5.388 1.657 0.217 0.546 0.833 0.500 O 1.250 T: 10 3.503 1.576 0.287 0.257 0.667 0.444 CB 1.141 U: 11 16.961 2.421 0.331 0.792 0.900 0.500 CB 1.431 11 residues pruned to eliminate duplicates V: 9 12.247 1.761 0.916 0.873 0.875 0.750 CB 1.068 W: 11 11.347 2.250 0.362 0.470 0.700 0.600 O 1.725 11 residues pruned to eliminate duplicates X: 7 4.789 1.750 -0.122 0.611 0.833 0.500 CB 1.374 Y: 8 6.624 1.945 0.178 0.813 1.000 0.857 CB 0.832 8 residues pruned to eliminate duplicates Z: 7 5.546 1.871 0.031 0.284 1.000 0.333 O 1.496 Z: 7 5.854 1.903 0.178 0.596 0.667 0.500 O 1.458 Z: 10 10.764 1.828 0.249 0.843 1.000 0.667 CB 1.170 Z: 7 4.060 1.482 0.524 0.471 0.667 0.167 N 1.133 6 1.209 1.498 -0.052 0.215 0.600 0.200 N 0.887 ? 8 1.656 1.714 0.208 0.276 0.429 0.429 CB 0.909 ? Z: 8 3.712 1.874 0.742 0.183 0.571 0.286 CB 1.101 Z: 7 6.381 1.555 0.378 0.804 0.833 0.833 O 1.119 Z: 6 5.572 1.750 0.470 0.592 0.800 0.400 O 1.109 Z: 7 4.933 1.782 -0.141 0.631 1.000 0.667 CB 1.164 Z: 7 4.948 1.485 0.240 0.728 0.833 0.667 CB 1.072 Z: 7 5.315 1.631 0.365 0.621 0.833 0.667 CB 1.043 8 residues pruned to eliminate duplicates Z: 6 5.713 1.620 0.298 0.586 1.000 0.800 CB 1.119 Z: 9 6.499 1.949 0.833 0.454 0.875 0.375 CB 0.771 7 residues pruned to eliminate duplicates Z: 9 3.369 1.481 0.044 0.277 0.750 0.750 C 1.322 Z: 9 2.141 1.300 0.164 0.184 0.750 0.750 N 0.975 Z: 8 6.058 2.071 0.368 0.680 0.714 0.571 CB 0.959 8 residues pruned to eliminate duplicates Z: 9 4.769 1.974 0.412 0.285 0.500 0.125 O 1.541 7 1.562 1.279 0.462 0.299 0.833 0.500 CB 0.512 ? Z: 6 4.469 1.614 0.365 0.499 0.800 0.800 CB 1.136 Z: 9 6.123 1.555 0.334 0.491 0.875 0.500 CB 1.204 Z: 7 2.853 1.735 -0.250 0.538 1.000 0.167 CB 0.862 Z: 6 3.622 0.963 0.808 0.835 1.000 0.800 O 0.697 Z: 8 4.071 1.593 0.367 0.529 0.714 0.429 N 0.962 Z: 10 2.717 1.251 0.305 0.252 0.889 0.556 CB 0.830 Z: 8 2.648 1.369 0.118 0.214 1.000 0.429 N 0.916 6 1.599 1.372 0.272 0.131 0.600 0.200 N 1.082 ? Using tripeptides from previous cycle as seeds Z: 7 4.461 1.797 0.167 0.381 0.833 0.833 CB 1.183 Z: 6 4.119 1.598 0.139 0.413 1.000 0.400 O 1.109 6 residues pruned to eliminate duplicates Z: 9 4.438 1.560 0.137 0.447 0.875 0.375 N 1.067 7 residues pruned to eliminate duplicates Z: 6 7.749 1.649 0.503 0.651 1.000 0.800 N 1.214 Z: 8 13.246 2.101 0.401 0.785 1.000 0.714 CB 1.324 8 residues pruned to eliminate duplicates Z: 9 10.757 1.987 0.142 0.873 1.000 0.625 O 1.221 9 residues pruned to eliminate duplicates Z: 6 10.257 2.259 0.102 0.704 1.000 0.600 O 1.530 6 residues pruned to eliminate duplicates Z: 12 10.435 1.984 0.401 0.494 0.818 0.273 CB 1.392 10 residues pruned to eliminate duplicates Z: 10 11.253 1.929 0.413 0.750 0.889 0.889 CB 1.238 10 residues pruned to eliminate duplicates Z: 8 6.550 1.678 0.445 0.588 0.857 0.429 CB 1.095 5 residues pruned to eliminate duplicates Z: 7 7.324 1.918 0.361 0.646 0.833 0.500 CB 1.200 7 residues pruned to eliminate duplicates Z: 6 9.178 1.644 0.654 0.640 1.000 0.800 CB 1.324 Z: 14 20.472 2.558 -0.030 0.875 0.923 0.846 CB 1.803 14 residues pruned to eliminate duplicates Z: 7 20.279 2.855 -0.021 0.852 1.000 0.500 CB 2.191 8 residues pruned to eliminate duplicates Z: 14 17.991 2.503 0.078 0.778 0.846 0.692 CB 1.709 14 residues pruned to eliminate duplicates Z: 14 15.577 2.342 0.244 0.483 0.923 0.615 N 1.635 13 residues pruned to eliminate duplicates Z: 12 30.618 2.711 0.486 0.877 1.000 0.909 CB 1.664 14 residues pruned to eliminate duplicates Z: 14 23.636 2.555 0.293 0.724 0.846 0.692 CB 1.915 15 residues pruned to eliminate duplicates Z: 13 25.923 2.620 0.160 0.870 1.000 0.917 CB 1.797 13 residues pruned to eliminate duplicates Z: 12 33.064 2.742 0.343 0.893 1.000 0.909 CB 1.942 12 residues pruned to eliminate duplicates Z: 13 24.999 2.642 0.402 0.818 0.917 0.750 CB 1.613 13 residues pruned to eliminate duplicates Z: 13 25.523 2.716 0.056 0.885 0.917 0.833 CB 2.023 13 residues pruned to eliminate duplicates Z: 14 20.756 2.590 0.047 0.846 0.923 0.769 CB 1.708 14 residues pruned to eliminate duplicates Z: 10 6.203 1.952 0.162 0.513 0.778 0.556 CB 1.157 10 residues pruned to eliminate duplicates Z: 10 10.794 1.923 0.621 0.530 1.000 0.556 CB 1.121 8 residues pruned to eliminate duplicates Z: 7 6.739 2.118 0.515 0.792 0.833 0.833 CB 0.796 7 residues pruned to eliminate duplicates Z: 12 9.081 1.898 0.862 0.458 1.000 0.636 CB 0.809 12 residues pruned to eliminate duplicates Z: 8 8.591 2.017 0.914 0.587 1.000 0.714 CB 0.774 8 residues pruned to eliminate duplicates Z: 6 8.526 2.314 0.638 0.628 1.000 0.200 CB 0.892 6 residues pruned to eliminate duplicates Z: 7 8.727 1.981 0.442 0.605 0.833 0.333 N 1.355 6 residues pruned to eliminate duplicates Z: 7 9.844 1.835 0.848 0.788 0.833 0.500 CB 1.104 7 residues pruned to eliminate duplicates Z: 7 8.931 1.848 0.408 0.719 0.833 0.667 O 1.380 7 residues pruned to eliminate duplicates Z: 8 5.396 1.827 0.425 0.588 0.714 0.571 N 1.008 8 residues pruned to eliminate duplicates Z: 8 9.098 1.702 0.349 0.569 1.000 0.286 N 1.401 7 residues pruned to eliminate duplicates Z: 7 7.663 1.601 0.312 0.840 1.000 0.667 N 1.111 7 residues pruned to eliminate duplicates Z: 7 6.256 1.832 0.394 0.505 0.833 0.333 CB 1.193 7 residues pruned to eliminate duplicates Z: 10 5.832 1.588 0.431 0.445 0.778 0.333 CB 1.165 10 residues pruned to eliminate duplicates Z: 7 5.264 1.765 0.415 0.519 0.833 0.667 CB 1.013 7 residues pruned to eliminate duplicates Z: 7 4.083 1.442 0.514 0.474 0.667 0.333 O 1.176 6 1.846 1.523 0.207 0.361 0.600 0.600 O 0.869 ? 101 residues left after pruning, divided into chains as follows: A: 9 B: 9 C: 7 D: 6 E: 7 F: 9 G: 6 H: 15 I: 6 J: 12 K: 7 L: 8 CC for partial structure against native data = 9.85 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.619, Connect. = 0.579 for dens.mod. cycle 1 = 0.300, Contrast = 0.722, Connect. = 0.630 for dens.mod. cycle 2 = 0.300, Contrast = 0.739, Connect. = 0.659 for dens.mod. cycle 3 = 0.300, Contrast = 0.721, Connect. = 0.666 for dens.mod. cycle 4 = 0.300, Contrast = 0.711, Connect. = 0.673 for dens.mod. cycle 5 = 0.300, Contrast = 0.703, Connect. = 0.676 for dens.mod. cycle 6 = 0.300, Contrast = 0.695, Connect. = 0.680 for dens.mod. cycle 7 = 0.300, Contrast = 0.688, Connect. = 0.682 for dens.mod. cycle 8 = 0.300, Contrast = 0.682, Connect. = 0.683 for dens.mod. cycle 9 = 0.300, Contrast = 0.677, Connect. = 0.684 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1636 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 312 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 26.786 2.636 0.167 0.891 1.000 0.833 CB 1.808 B: 7 10.103 2.117 0.996 0.353 0.667 0.333 N 1.716 C: 6 20.673 2.841 0.309 0.810 1.000 0.800 CB 1.898 D: 13 14.051 2.525 0.004 0.845 0.917 0.833 CB 1.298 E: 14 20.935 2.350 0.294 0.904 1.000 0.923 CB 1.359 13 residues pruned to eliminate duplicates F: 10 20.871 2.690 0.239 0.825 1.000 0.889 CB 1.576 G: 12 15.291 2.562 0.330 0.645 0.727 0.636 CB 1.624 28 residues pruned to eliminate duplicates H: 7 7.098 1.967 0.878 0.748 0.667 0.500 O 0.943 I: 6 4.272 2.150 -0.096 0.455 0.600 0.400 N 1.716 J: 11 6.764 1.588 0.209 0.387 0.900 0.500 CB 1.397 K: 9 9.508 1.665 0.509 0.792 0.875 0.500 CB 1.184 L: 11 3.016 1.812 0.095 0.133 0.600 0.200 CB 1.265 M: 6 6.201 1.946 0.167 0.573 0.800 0.600 CB 1.423 N: 9 3.306 1.544 0.458 0.271 0.625 0.500 CB 1.077 O: 7 4.234 1.500 0.556 0.410 0.667 0.500 N 1.221 P: 6 3.727 1.930 0.034 0.433 0.800 0.400 CB 1.119 Q: 9 8.319 1.734 0.333 0.844 1.000 0.750 O 0.947 9 residues pruned to eliminate duplicates R: 6 4.995 1.937 -0.238 0.644 1.000 0.600 CB 1.323 S: 11 5.082 1.836 1.355 0.180 0.400 0.200 O 1.366 T: 8 5.996 1.799 0.767 0.599 0.571 0.429 CB 1.135 4 residues pruned to eliminate duplicates U: 6 8.128 1.953 0.585 0.600 0.800 0.400 CB 1.335 V: 9 8.066 1.915 0.761 0.502 0.750 0.250 CB 1.125 W: 7 5.356 2.117 -0.219 0.666 1.000 0.667 CB 1.134 X: 6 3.216 2.012 0.305 0.368 0.600 0.400 O 1.052 6 residues pruned to eliminate duplicates Y: 8 7.914 2.284 0.480 0.463 0.857 0.429 CB 1.072 8 residues pruned to eliminate duplicates Z: 11 3.331 1.610 0.451 0.143 0.700 0.400 CB 1.003 Z: 6 7.167 2.121 0.005 0.853 1.000 1.000 CB 1.111 Z: 6 6.925 1.964 0.549 0.670 0.600 0.600 N 1.451 6 residues pruned to eliminate duplicates Z: 7 3.424 1.882 -0.041 0.369 0.667 0.667 O 1.336 Z: 7 4.039 1.854 0.125 0.248 0.833 0.500 CB 1.269 Z: 10 4.961 1.700 0.702 0.364 0.778 0.556 CB 0.850 Z: 8 3.373 2.024 0.238 0.354 0.714 0.571 CB 0.834 8 residues pruned to eliminate duplicates Z: 8 4.914 1.268 0.280 0.804 1.000 0.429 CB 0.878 Z: 12 32.625 2.762 0.280 0.766 1.000 0.818 CB 2.199 13 residues pruned to eliminate duplicates 6 1.906 1.524 0.203 0.121 0.600 0.600 CB 1.248 ? Z: 11 5.016 1.374 0.733 0.213 0.800 0.400 N 1.168 Z: 6 12.690 2.454 0.488 0.587 0.800 0.800 O 1.787 6 residues pruned to eliminate duplicates Z: 6 4.326 1.478 0.322 0.730 0.800 0.600 O 1.007 Z: 6 3.680 1.662 0.439 0.280 0.800 0.600 CB 1.104 Z: 10 4.411 1.906 0.437 0.253 0.667 0.333 CB 1.069 Z: 8 2.663 1.321 0.473 0.237 0.714 0.429 N 0.983 Z: 6 4.214 1.667 0.691 0.390 0.800 0.600 CB 0.939 Z: 6 2.798 1.220 1.175 0.272 0.600 0.400 CB 1.018 Z: 7 4.357 1.891 0.768 0.234 0.833 0.667 N 0.870 Z: 6 7.378 1.573 0.352 0.846 1.000 1.000 O 1.153 6 residues pruned to eliminate duplicates 6 0.878 1.350 0.063 0.100 0.600 0.200 O 0.760 ? Z: 12 4.448 1.535 0.448 0.190 0.818 0.455 CB 1.068 6 0.723 1.039 0.242 0.365 0.800 0.400 N 0.363 ? Z: 7 4.748 1.709 0.281 0.680 0.833 0.667 CB 0.900 Z: 7 3.869 1.992 0.152 0.417 0.500 0.500 CB 1.502 Z: 6 7.540 1.752 0.863 0.512 0.800 0.600 N 1.276 Z: 9 11.578 1.711 0.473 0.855 1.000 0.875 CB 1.198 8 residues pruned to eliminate duplicates Z: 7 3.213 1.304 0.379 0.409 0.833 0.833 CB 0.963 Using tripeptides from previous cycle as seeds Z: 7 11.227 2.401 0.476 0.670 1.000 0.667 CB 1.106 Z: 6 13.123 2.458 0.510 0.705 0.800 0.400 O 1.641 Z: 7 16.639 2.465 0.463 0.804 0.833 0.667 CB 1.733 20 residues pruned to eliminate duplicates Z: 6 6.427 2.259 0.405 0.610 0.600 0.400 CB 1.359 6 residues pruned to eliminate duplicates Z: 9 9.648 2.087 0.461 0.653 0.750 0.375 CB 1.295 9 residues pruned to eliminate duplicates Z: 8 17.095 2.145 0.765 0.870 0.857 0.571 CB 1.454 7 residues pruned to eliminate duplicates Z: 7 5.616 1.362 0.331 0.727 1.000 0.667 O 1.030 Z: 6 8.730 1.591 0.461 0.822 1.000 0.800 O 1.271 15 residues pruned to eliminate duplicates Z: 7 6.959 1.371 0.447 0.801 1.000 0.833 O 1.100 7 residues pruned to eliminate duplicates Z: 12 7.891 1.606 0.814 0.556 0.909 0.273 CB 0.850 Z: 7 6.899 1.498 0.577 0.517 1.000 0.833 N 1.172 Z: 6 3.973 1.280 0.590 0.786 0.800 0.800 O 0.849 17 residues pruned to eliminate duplicates Z: 10 7.552 2.011 0.134 0.563 0.778 0.556 CB 1.335 15 residues pruned to eliminate duplicates Z: 8 7.661 2.022 0.348 0.624 0.714 0.429 CB 1.324 19 residues pruned to eliminate duplicates Z: 8 7.585 1.915 0.315 0.758 0.857 0.714 O 1.056 8 residues pruned to eliminate duplicates Z: 10 7.770 1.816 0.286 0.727 0.889 0.667 CB 1.018 9 residues pruned to eliminate duplicates Z: 9 8.524 1.829 0.262 0.798 0.875 0.500 CB 1.149 9 residues pruned to eliminate duplicates Z: 11 8.892 2.053 0.405 0.530 0.800 0.700 CB 1.183 10 residues pruned to eliminate duplicates Z: 11 11.583 1.803 0.348 0.809 0.900 0.800 O 1.279 11 residues pruned to eliminate duplicates Z: 12 8.433 1.697 0.448 0.697 0.818 0.636 CB 1.057 11 residues pruned to eliminate duplicates Z: 12 26.122 2.795 -0.028 0.909 1.000 0.909 CB 2.059 12 residues pruned to eliminate duplicates Z: 10 26.925 2.660 0.295 0.799 0.889 0.778 O 2.257 10 residues pruned to eliminate duplicates Z: 10 25.845 2.775 0.170 0.870 1.000 0.889 CB 1.936 10 residues pruned to eliminate duplicates Z: 11 22.003 2.903 -0.017 0.795 0.900 0.800 CB 2.094 11 residues pruned to eliminate duplicates Z: 13 28.913 2.651 0.280 0.853 0.917 0.833 CB 1.984 12 residues pruned to eliminate duplicates Z: 14 27.868 2.485 0.276 0.907 1.000 0.769 CB 1.733 14 residues pruned to eliminate duplicates Z: 13 21.176 2.684 0.197 0.764 0.833 0.583 CB 1.807 13 residues pruned to eliminate duplicates Z: 12 34.342 2.810 0.280 0.868 1.000 0.636 CB 2.105 13 residues pruned to eliminate duplicates Z: 9 10.709 2.569 0.091 0.662 0.875 0.375 CB 1.328 9 residues pruned to eliminate duplicates Z: 10 22.518 2.609 0.442 0.528 1.000 0.667 CB 1.941 10 residues pruned to eliminate duplicates Z: 8 5.251 1.858 0.320 0.400 0.714 0.286 CB 1.259 8 residues pruned to eliminate duplicates Z: 7 4.574 2.064 0.180 0.464 0.667 0.333 N 1.193 7 residues pruned to eliminate duplicates Z: 6 4.234 2.155 -0.019 0.672 0.600 0.400 N 1.273 6 residues pruned to eliminate duplicates Z: 9 11.445 1.945 0.431 0.759 0.875 0.500 CB 1.319 9 residues pruned to eliminate duplicates Z: 7 12.458 2.082 0.534 0.844 0.833 0.667 CB 1.423 7 residues pruned to eliminate duplicates Z: 9 6.265 1.727 0.156 0.525 0.750 0.125 O 1.443 Z: 7 9.536 1.761 0.516 0.823 1.000 0.333 N 1.102 8 residues pruned to eliminate duplicates Z: 7 7.263 1.550 0.570 0.718 1.000 0.333 O 1.001 7 residues pruned to eliminate duplicates Z: 8 4.079 1.722 0.142 0.422 0.857 0.429 CB 0.992 7 residues pruned to eliminate duplicates Z: 6 5.494 1.730 0.345 0.704 0.800 0.400 N 1.097 7 residues pruned to eliminate duplicates 94 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 7 D: 6 E: 8 F: 6 G: 8 H: 12 I: 12 J: 10 K: 8 CC for partial structure against native data = 9.01 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.620, Connect. = 0.585 for dens.mod. cycle 1 = 0.300, Contrast = 0.727, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.741, Connect. = 0.658 for dens.mod. cycle 3 = 0.300, Contrast = 0.726, Connect. = 0.668 for dens.mod. cycle 4 = 0.300, Contrast = 0.714, Connect. = 0.673 for dens.mod. cycle 5 = 0.300, Contrast = 0.702, Connect. = 0.677 for dens.mod. cycle 6 = 0.300, Contrast = 0.694, Connect. = 0.680 for dens.mod. cycle 7 = 0.300, Contrast = 0.687, Connect. = 0.682 for dens.mod. cycle 8 = 0.300, Contrast = 0.681, Connect. = 0.684 for dens.mod. cycle 9 = 0.300, Contrast = 0.676, Connect. = 0.685 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1606 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 329 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 2.446 1.842 0.198 0.170 0.571 0.143 CB 1.095 6 1.827 2.150 0.699 0.300 0.400 0.400 CB 0.699 ? B: 8 11.064 2.174 0.386 0.810 0.857 0.714 CB 1.236 C: 13 18.144 2.446 0.657 0.703 0.750 0.500 CB 1.432 D: 8 9.853 2.314 -0.067 0.816 1.000 0.571 CB 1.311 E: 7 3.693 1.417 0.886 0.248 0.667 0.500 C 1.132 F: 7 8.117 2.118 0.394 0.834 0.833 0.667 CB 1.010 7 residues pruned to eliminate duplicates G: 9 7.881 1.775 0.541 0.283 0.875 0.375 O 1.486 H: 14 16.528 2.282 0.420 0.733 0.846 0.692 CB 1.356 I: 8 13.935 2.493 0.408 0.811 1.000 0.714 CB 1.144 8 residues pruned to eliminate duplicates J: 6 7.186 2.330 -0.074 0.736 1.000 0.600 CB 1.205 6 residues pruned to eliminate duplicates K: 8 3.922 2.249 -0.072 0.529 1.000 0.714 CB 0.690 8 residues pruned to eliminate duplicates L: 8 21.118 2.733 0.202 0.778 1.000 0.857 CB 1.902 8 residues pruned to eliminate duplicates M: 6 4.008 1.700 0.127 0.434 0.800 0.400 CB 1.252 N: 13 17.273 2.458 0.124 0.842 1.000 0.917 CB 1.345 13 residues pruned to eliminate duplicates O: 6 4.475 1.747 0.480 0.782 0.600 0.600 CB 1.007 P: 12 4.130 1.549 0.212 0.281 0.818 0.545 CB 1.038 Q: 7 8.548 2.370 0.163 0.761 1.000 0.833 CB 1.004 R: 9 19.236 2.437 1.038 0.752 0.875 0.750 CB 1.251 10 residues pruned to eliminate duplicates S: 6 2.520 1.346 0.635 0.396 0.600 0.400 O 0.953 T: 6 4.278 1.837 -0.090 0.586 0.800 0.600 O 1.317 U: 9 6.156 1.781 0.327 0.462 1.000 0.375 CB 0.958 6 1.692 1.399 0.231 0.389 1.000 0.800 CB 0.494 ? V: 8 10.452 2.203 0.412 0.679 0.857 0.857 CB 1.256 8 residues pruned to eliminate duplicates W: 6 8.434 1.967 0.049 0.606 1.000 0.400 N 1.653 X: 8 6.079 1.772 -0.004 0.409 1.000 0.714 N 1.434 6 1.698 1.191 0.696 0.487 0.600 0.400 N 0.635 ? Y: 6 5.488 1.787 0.193 0.800 0.800 0.600 O 1.107 Z: 7 5.989 1.866 0.431 0.799 0.833 0.500 CB 0.846 6 residues pruned to eliminate duplicates Z: 7 2.664 1.959 0.149 0.244 0.500 0.500 CB 1.298 7 residues pruned to eliminate duplicates Z: 6 4.309 1.231 0.850 0.687 0.800 0.600 O 0.891 7 1.825 1.611 0.462 0.264 0.500 0.333 CB 0.828 ? Z: 9 2.502 1.395 0.026 0.186 0.750 0.500 N 1.202 Z: 7 11.008 1.885 0.353 0.725 1.000 0.833 CB 1.439 Z: 6 5.187 1.329 0.465 0.659 1.000 0.800 O 1.028 Z: 8 4.066 1.571 0.747 0.324 0.571 0.429 O 1.189 Z: 12 9.108 2.408 0.214 0.930 1.000 1.000 CB 0.657 16 residues pruned to eliminate duplicates Z: 7 5.775 1.831 0.072 0.641 0.833 0.500 CB 1.263 Z: 13 12.486 2.182 0.675 0.621 0.750 0.583 CB 1.173 13 residues pruned to eliminate duplicates Z: 8 15.634 2.605 0.683 0.568 0.714 0.286 N 1.767 12 residues pruned to eliminate duplicates Z: 9 6.102 1.534 0.585 0.313 0.875 0.625 N 1.247 12 residues pruned to eliminate duplicates Z: 7 7.127 1.822 -0.055 0.815 1.000 0.833 O 1.285 7 residues pruned to eliminate duplicates Z: 8 6.136 1.926 -0.069 0.448 1.000 0.429 CB 1.366 Z: 6 5.969 1.690 0.478 0.687 0.800 0.600 O 1.125 Z: 11 3.111 1.182 0.161 0.378 0.900 0.400 O 0.908 6 1.426 1.565 -0.006 0.103 0.600 0.400 CB 1.133 ? Z: 6 3.220 1.395 0.515 0.550 0.800 0.800 CB 0.811 Z: 6 3.858 1.694 0.393 0.198 0.800 0.600 CB 1.308 7 1.447 1.238 0.142 0.240 0.667 0.333 O 0.846 ? 7 1.973 1.352 0.045 0.485 0.667 0.500 CB 0.869 ? Z: 8 11.703 1.892 0.493 0.739 0.857 0.714 N 1.474 5 residues pruned to eliminate duplicates Z: 6 2.833 1.294 0.127 0.293 1.000 0.400 N 1.096 Z: 7 9.232 2.216 0.562 0.645 0.833 0.833 CB 1.141 7 residues pruned to eliminate duplicates 6 1.287 1.345 0.564 0.100 0.600 0.200 CB 0.760 ? Z: 7 3.764 1.489 0.390 0.430 0.833 0.500 N 0.958 7 0.889 1.179 0.314 0.249 0.667 0.500 N 0.469 ? Z: 9 9.001 1.665 0.205 0.804 1.000 0.750 CB 1.217 Z: 6 4.122 1.667 0.428 0.433 0.800 0.600 N 1.037 14 residues pruned to eliminate duplicates Z: 9 2.288 1.421 0.183 0.291 0.750 0.500 CB 0.810 Z: 6 2.536 1.387 0.179 0.449 0.600 0.400 N 1.218 Z: 9 4.247 1.458 0.713 0.190 0.750 0.250 O 1.161 Z: 6 5.164 1.690 0.427 0.534 0.800 0.400 N 1.158 Z: 11 12.066 1.650 0.642 0.787 0.900 0.700 CB 1.216 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.437 1.965 -0.161 0.387 0.800 0.400 CB 1.696 Z: 6 2.983 1.734 0.431 0.276 0.800 0.800 CB 0.867 Z: 8 18.131 2.286 0.662 0.890 1.000 0.714 CB 1.297 14 residues pruned to eliminate duplicates Z: 8 15.818 2.261 0.669 0.847 0.857 0.857 CB 1.371 8 residues pruned to eliminate duplicates Z: 8 18.442 2.260 0.806 0.840 0.857 0.714 CB 1.487 8 residues pruned to eliminate duplicates Z: 8 13.045 2.247 0.299 0.840 0.857 0.714 CB 1.471 8 residues pruned to eliminate duplicates Z: 8 10.460 2.313 0.599 0.554 0.714 0.429 CB 1.420 8 residues pruned to eliminate duplicates Z: 7 14.169 2.297 0.645 0.800 0.833 0.333 CB 1.413 7 residues pruned to eliminate duplicates Z: 7 4.669 1.567 0.213 0.633 1.000 0.500 CB 0.885 Z: 7 7.505 1.569 0.452 0.768 1.000 0.667 O 1.061 16 residues pruned to eliminate duplicates Z: 7 7.133 1.626 0.602 0.759 0.833 0.667 O 1.066 7 residues pruned to eliminate duplicates Z: 9 3.141 1.828 0.419 0.246 0.625 0.125 CB 0.919 9 residues pruned to eliminate duplicates Z: 8 6.974 1.890 0.286 0.430 0.857 0.571 CB 1.360 8 residues pruned to eliminate duplicates Z: 12 5.820 1.740 0.229 0.336 0.818 0.364 CB 1.200 9 residues pruned to eliminate duplicates Z: 9 5.051 1.720 0.097 0.778 0.750 0.625 O 0.987 Z: 10 9.535 1.863 0.086 0.911 1.000 0.889 CB 1.113 9 residues pruned to eliminate duplicates Z: 10 10.989 1.816 0.443 0.834 0.889 0.667 CB 1.179 9 residues pruned to eliminate duplicates Z: 11 9.340 1.696 0.114 0.887 1.000 0.900 O 1.127 11 residues pruned to eliminate duplicates Z: 6 2.969 2.272 -0.252 0.486 0.600 0.400 CB 1.321 6 residues pruned to eliminate duplicates Z: 7 6.433 2.056 -0.137 0.711 1.000 0.333 CB 1.222 7 residues pruned to eliminate duplicates Z: 9 4.595 2.014 -0.058 0.460 0.625 0.625 CB 1.427 9 residues pruned to eliminate duplicates Z: 8 7.184 2.582 0.194 0.516 0.571 0.143 CB 1.517 8 residues pruned to eliminate duplicates Z: 16 16.325 2.329 0.428 0.519 0.800 0.533 O 1.554 9 residues pruned to eliminate duplicates Z: 8 22.496 2.850 0.175 0.880 0.857 0.571 CB 2.147 8 residues pruned to eliminate duplicates Z: 13 19.889 2.418 0.654 0.516 0.833 0.750 CB 1.696 13 residues pruned to eliminate duplicates Z: 11 19.099 2.610 0.530 0.678 0.800 0.500 CB 1.604 13 residues pruned to eliminate duplicates Z: 13 30.190 2.479 0.528 0.922 1.000 1.000 CB 1.617 28 residues pruned to eliminate duplicates Z: 11 17.950 2.495 0.617 0.814 0.900 0.500 CB 1.189 11 residues pruned to eliminate duplicates Z: 10 20.060 2.703 1.009 0.786 0.778 0.667 CB 1.232 10 residues pruned to eliminate duplicates Z: 11 16.206 2.653 0.407 0.684 0.800 0.400 CB 1.449 11 residues pruned to eliminate duplicates Z: 11 23.550 2.705 0.361 0.774 0.900 0.300 N 1.764 11 residues pruned to eliminate duplicates Z: 9 12.183 1.694 0.482 0.756 1.000 0.625 O 1.366 10 residues pruned to eliminate duplicates Z: 8 11.900 1.769 0.526 0.805 1.000 0.571 CB 1.277 8 residues pruned to eliminate duplicates Z: 6 3.702 2.027 0.011 0.413 0.600 0.400 N 1.475 6 residues pruned to eliminate duplicates Z: 7 9.680 2.074 0.673 0.739 0.833 0.167 CB 1.103 7 residues pruned to eliminate duplicates Z: 9 9.003 1.945 0.401 0.583 0.875 0.375 CB 1.233 9 residues pruned to eliminate duplicates Z: 8 8.994 2.012 0.583 0.679 0.714 0.714 CB 1.268 8 residues pruned to eliminate duplicates Z: 6 4.266 1.991 0.817 0.656 0.400 0.000 N 1.140 Z: 6 9.400 1.807 0.358 0.769 1.000 0.200 N 1.350 Z: 7 7.230 1.697 0.143 0.792 1.000 0.500 N 1.178 6 residues pruned to eliminate duplicates Z: 8 6.056 1.430 0.216 0.816 1.000 0.714 O 1.000 8 residues pruned to eliminate duplicates 115 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 6 D: 6 E: 7 F: 6 G: 6 H: 8 I: 7 J: 11 K: 11 L: 12 M: 10 N: 7 CC for partial structure against native data = 10.26 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.620, Connect. = 0.582 for dens.mod. cycle 1 = 0.300, Contrast = 0.724, Connect. = 0.622 for dens.mod. cycle 2 = 0.300, Contrast = 0.738, Connect. = 0.655 for dens.mod. cycle 3 = 0.300, Contrast = 0.720, Connect. = 0.664 for dens.mod. cycle 4 = 0.300, Contrast = 0.707, Connect. = 0.670 for dens.mod. cycle 5 = 0.300, Contrast = 0.699, Connect. = 0.674 for dens.mod. cycle 6 = 0.300, Contrast = 0.691, Connect. = 0.677 for dens.mod. cycle 7 = 0.300, Contrast = 0.684, Connect. = 0.680 for dens.mod. cycle 8 = 0.300, Contrast = 0.677, Connect. = 0.682 for dens.mod. cycle 9 = 0.300, Contrast = 0.673, Connect. = 0.683 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1583 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 314 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 2.808 1.905 0.240 0.297 0.600 0.600 CB 1.112 B: 11 18.780 2.505 0.531 0.821 0.800 0.700 CB 1.465 C: 9 7.106 1.951 0.100 0.741 0.750 0.625 CB 1.258 D: 6 4.246 1.869 0.128 0.791 0.800 0.800 CB 0.872 E: 7 7.993 2.253 0.040 0.834 1.000 0.833 CB 1.044 F: 7 4.973 2.011 0.247 0.540 0.667 0.500 N 1.168 G: 6 11.476 2.239 0.700 0.809 0.800 0.600 CB 1.287 7 residues pruned to eliminate duplicates H: 8 10.829 1.998 0.271 0.875 1.000 1.000 CB 1.172 8 residues pruned to eliminate duplicates I: 9 26.260 2.491 0.754 0.822 0.875 0.875 CB 1.837 10 residues pruned to eliminate duplicates J: 9 9.149 1.847 1.023 0.459 0.750 0.250 O 1.203 7 residues pruned to eliminate duplicates K: 9 8.046 2.316 1.130 0.187 0.500 0.375 CB 1.679 L: 12 4.780 1.694 0.474 0.186 0.727 0.455 CB 1.157 M: 9 8.396 1.944 0.882 0.492 0.625 0.500 CB 1.308 N: 8 5.455 1.779 0.153 0.472 0.714 0.429 N 1.447 O: 6 10.896 2.446 -0.015 0.809 1.000 0.800 CB 1.545 6 residues pruned to eliminate duplicates P: 6 2.684 1.560 0.541 0.317 0.600 0.400 CB 1.019 Q: 7 4.590 1.738 0.430 0.241 0.833 0.333 CB 1.220 R: 6 3.560 2.310 0.485 0.457 0.400 0.400 CB 1.212 S: 8 4.341 1.575 0.187 0.582 0.714 0.571 O 1.136 T: 10 5.560 1.811 0.457 0.371 0.556 0.333 O 1.451 U: 7 2.269 1.623 0.122 0.332 0.500 0.333 CB 1.223 V: 7 6.739 1.775 0.339 0.622 0.667 0.500 N 1.548 7 residues pruned to eliminate duplicates W: 8 3.754 1.538 0.672 0.712 0.857 0.571 CB 0.531 8 residues pruned to eliminate duplicates X: 11 24.478 2.294 0.853 0.732 0.900 0.700 CB 1.642 10 residues pruned to eliminate duplicates Y: 6 2.732 1.304 0.881 0.299 0.600 0.600 N 1.038 Z: 6 4.687 1.826 0.377 0.606 0.800 0.800 CB 0.943 Z: 8 10.967 1.753 0.609 0.498 1.000 0.571 CB 1.473 8 residues pruned to eliminate duplicates Z: 6 4.498 1.704 0.428 0.220 1.000 0.200 N 1.149 Z: 11 4.442 1.611 0.521 0.267 0.600 0.400 CB 1.246 Z: 8 5.475 1.758 0.673 0.709 0.857 0.571 CB 0.679 6 1.036 1.671 0.327 0.260 0.600 0.200 CB 0.458 ? Z: 8 2.578 1.892 0.263 0.213 0.571 0.429 CB 1.000 Z: 11 4.993 1.832 0.827 0.197 0.600 0.400 CB 1.128 Z: 7 6.179 1.718 -0.016 0.677 1.000 0.667 CB 1.268 7 residues pruned to eliminate duplicates Z: 8 2.143 1.277 0.500 0.223 0.571 0.429 O 1.023 Z: 7 8.511 2.047 0.543 0.541 0.833 0.333 N 1.268 7 residues pruned to eliminate duplicates Z: 7 6.629 2.158 0.023 0.787 0.833 0.833 O 1.143 3 residues pruned to eliminate duplicates Z: 6 2.537 1.701 -0.040 0.430 0.800 0.400 N 0.933 Z: 10 2.703 1.600 0.274 0.149 0.667 0.444 CB 1.021 Z: 7 4.585 1.893 0.290 0.248 0.833 0.333 N 1.230 Z: 6 2.392 1.442 0.367 0.318 0.600 0.200 CB 1.105 Z: 7 2.132 1.231 0.194 0.278 0.833 0.333 O 0.914 7 1.342 1.057 0.163 0.329 0.667 0.500 CB 0.806 ? Z: 10 3.085 1.527 1.029 0.216 0.556 0.222 CB 0.835 6 1.868 1.114 0.434 0.480 0.800 0.600 CB 0.667 ? Z: 6 2.929 1.363 -0.090 0.561 1.000 0.400 CB 0.995 Z: 7 11.266 2.077 0.434 0.723 0.833 0.333 CB 1.515 7 residues pruned to eliminate duplicates Z: 8 2.442 1.429 0.316 0.266 0.571 0.429 N 1.122 Using tripeptides from previous cycle as seeds Z: 8 3.801 1.840 -0.119 0.415 0.714 0.143 N 1.357 Z: 6 3.853 1.249 0.717 0.625 0.800 0.400 O 0.892 Z: 6 4.807 1.204 0.723 0.599 1.000 0.400 O 0.943 Z: 8 11.898 2.236 0.253 0.781 1.000 0.429 CB 1.253 8 residues pruned to eliminate duplicates Z: 7 17.587 2.392 0.507 0.861 1.000 0.500 CB 1.464 7 residues pruned to eliminate duplicates Z: 8 13.006 2.220 0.472 0.864 0.857 0.571 CB 1.287 9 residues pruned to eliminate duplicates Z: 9 9.662 2.094 0.298 0.847 0.875 0.750 CB 1.066 9 residues pruned to eliminate duplicates Z: 9 9.475 2.179 0.508 0.705 0.875 0.375 CB 0.967 9 residues pruned to eliminate duplicates Z: 9 8.987 2.020 0.642 0.826 0.875 0.375 CB 0.826 9 residues pruned to eliminate duplicates Z: 7 2.701 1.571 0.170 0.308 0.667 0.333 O 1.113 Z: 6 5.885 1.671 0.149 0.827 1.000 0.800 CB 1.033 4 residues pruned to eliminate duplicates Z: 8 5.973 1.420 0.304 0.832 1.000 0.857 CB 0.915 8 residues pruned to eliminate duplicates Z: 6 9.278 1.800 0.407 0.799 1.000 0.600 CB 1.261 9 residues pruned to eliminate duplicates Z: 8 5.035 1.673 0.220 0.566 0.857 0.429 CB 1.021 Z: 11 7.398 1.797 0.090 0.883 0.900 0.800 CB 0.960 8 residues pruned to eliminate duplicates Z: 9 8.980 1.788 0.127 0.880 1.000 0.875 CB 1.141 9 residues pruned to eliminate duplicates Z: 6 10.278 1.941 0.224 0.773 1.000 0.800 O 1.520 6 residues pruned to eliminate duplicates Z: 9 7.255 1.896 0.195 0.758 0.750 0.500 CB 1.199 9 residues pruned to eliminate duplicates Z: 11 4.795 1.943 0.343 0.434 0.700 0.300 CB 0.889 11 residues pruned to eliminate duplicates Z: 8 8.170 1.906 0.245 0.716 1.000 0.714 CB 1.071 8 residues pruned to eliminate duplicates Z: 11 25.237 2.652 0.121 0.856 1.000 1.000 CB 1.980 11 residues pruned to eliminate duplicates Z: 13 16.749 2.405 0.312 0.666 0.917 0.500 CB 1.433 13 residues pruned to eliminate duplicates Z: 10 16.455 2.380 0.339 0.754 0.778 0.556 O 1.764 10 residues pruned to eliminate duplicates Z: 8 12.988 2.403 0.206 0.680 0.857 0.571 O 1.675 7 residues pruned to eliminate duplicates Z: 10 21.111 2.547 0.705 0.851 0.778 0.444 CB 1.542 10 residues pruned to eliminate duplicates Z: 8 15.750 2.525 0.123 0.829 1.000 1.000 CB 1.580 8 residues pruned to eliminate duplicates Z: 8 23.846 2.463 0.374 0.877 1.000 0.714 O 1.935 8 residues pruned to eliminate duplicates Z: 6 8.347 2.035 0.314 0.596 0.800 0.400 N 1.593 6 residues pruned to eliminate duplicates Z: 7 9.819 2.032 0.632 0.582 0.833 0.500 N 1.341 7 residues pruned to eliminate duplicates Z: 7 8.174 2.042 0.366 0.613 0.833 0.500 N 1.289 7 residues pruned to eliminate duplicates Z: 7 8.681 2.027 0.485 0.557 0.833 0.500 N 1.337 10 residues pruned to eliminate duplicates Z: 10 12.846 1.687 0.789 0.771 1.000 0.556 CB 1.116 7 residues pruned to eliminate duplicates Z: 10 11.021 1.682 0.578 0.711 1.000 0.778 CB 1.143 10 residues pruned to eliminate duplicates Z: 6 4.657 1.658 0.511 0.600 0.800 0.200 CB 0.945 6 residues pruned to eliminate duplicates Z: 6 5.443 1.691 0.523 0.583 0.800 0.400 O 1.091 6 residues pruned to eliminate duplicates Z: 6 4.907 1.846 0.317 0.574 0.800 0.000 N 1.050 6 residues pruned to eliminate duplicates Z: 7 6.934 1.913 0.634 0.386 0.833 0.333 N 1.226 100 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 6 D: 6 E: 7 F: 8 G: 6 H: 7 I: 6 J: 11 K: 12 L: 10 M: 7 CC for partial structure against native data = 7.43 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.578, Connect. = 0.573 for dens.mod. cycle 1 = 0.300, Contrast = 0.694, Connect. = 0.612 for dens.mod. cycle 2 = 0.300, Contrast = 0.711, Connect. = 0.646 for dens.mod. cycle 3 = 0.300, Contrast = 0.699, Connect. = 0.657 for dens.mod. cycle 4 = 0.300, Contrast = 0.688, Connect. = 0.665 for dens.mod. cycle 5 = 0.300, Contrast = 0.681, Connect. = 0.672 for dens.mod. cycle 6 = 0.300, Contrast = 0.674, Connect. = 0.676 for dens.mod. cycle 7 = 0.300, Contrast = 0.671, Connect. = 0.679 for dens.mod. cycle 8 = 0.300, Contrast = 0.666, Connect. = 0.682 for dens.mod. cycle 9 = 0.300, Contrast = 0.661, Connect. = 0.684 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1574 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 323 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 19.634 2.587 0.152 0.878 1.000 0.818 CB 1.442 B: 9 11.777 2.379 1.053 0.628 0.500 0.500 CB 1.511 C: 9 20.587 2.695 0.662 0.806 0.875 0.500 CB 1.422 9 residues pruned to eliminate duplicates D: 13 18.097 2.329 0.818 0.579 0.667 0.417 N 1.715 E: 9 7.400 1.999 0.763 0.380 0.625 0.625 O 1.350 17 residues pruned to eliminate duplicates F: 10 4.377 1.867 0.650 0.286 0.667 0.556 CB 0.904 G: 9 2.631 1.610 0.348 0.286 0.625 0.375 CB 0.872 H: 6 7.820 1.683 0.726 0.691 1.000 0.200 CB 1.011 I: 6 7.031 1.921 0.174 0.452 1.000 0.800 N 1.465 J: 8 10.512 1.928 0.796 0.863 0.857 0.714 CB 0.982 K: 7 4.090 2.076 0.839 0.350 0.500 0.333 CB 1.029 6 1.767 1.660 -0.301 0.297 0.800 0.600 O 1.068 ? L: 8 4.813 1.362 0.794 0.552 0.714 0.286 CB 0.991 6 residues pruned to eliminate duplicates M: 7 4.586 1.699 0.470 0.758 0.667 0.500 O 0.894 N: 7 3.236 1.851 0.632 0.245 0.500 0.333 CB 1.174 O: 6 2.368 1.484 -0.025 0.478 0.800 0.400 CB 0.936 P: 7 4.644 1.563 0.390 0.505 0.667 0.333 N 1.303 Q: 7 9.687 1.613 1.027 0.716 0.833 0.833 O 1.194 R: 6 4.068 1.728 0.635 0.436 1.000 0.600 N 0.688 S: 8 3.942 1.493 0.474 0.255 0.714 0.286 N 1.256 T: 11 2.154 1.452 0.448 0.123 0.600 0.200 O 0.867 U: 6 5.673 1.536 0.626 0.584 0.800 0.600 CB 1.171 V: 6 3.728 1.265 0.468 0.577 0.800 0.600 C 1.042 W: 6 2.328 1.105 0.497 0.378 0.800 0.400 O 0.895 X: 6 4.849 1.693 0.590 0.862 0.800 0.800 CB 0.739 7 residues pruned to eliminate duplicates Y: 12 6.517 1.605 0.471 0.282 0.818 0.455 O 1.301 Z: 11 2.236 1.508 0.148 0.324 0.500 0.300 CB 0.992 Z: 11 23.986 2.532 1.012 0.721 0.800 0.700 N 1.524 Z: 9 4.167 1.289 0.633 0.303 0.875 0.250 CB 0.996 Z: 6 2.670 1.360 0.445 0.308 1.000 0.400 N 0.752 Z: 6 4.098 2.003 -0.180 0.534 0.800 0.400 CB 1.349 6 residues pruned to eliminate duplicates Z: 8 5.463 1.542 0.523 0.459 0.714 0.429 N 1.284 Using tripeptides from previous cycle as seeds Z: 9 4.744 1.625 0.190 0.310 0.875 0.375 CB 1.223 8 residues pruned to eliminate duplicates Z: 6 3.169 1.595 0.338 0.380 0.800 0.400 CB 0.943 6 residues pruned to eliminate duplicates Z: 6 8.943 1.821 0.606 0.729 0.800 0.400 CB 1.391 7 residues pruned to eliminate duplicates Z: 6 10.873 1.897 0.429 0.663 1.000 0.800 CB 1.542 5 residues pruned to eliminate duplicates Z: 7 13.658 2.271 0.668 0.706 0.833 0.667 CB 1.466 Z: 7 11.021 2.368 0.312 0.831 1.000 0.500 CB 1.088 7 residues pruned to eliminate duplicates Z: 9 8.795 2.050 0.451 0.556 0.875 0.625 CB 1.131 9 residues pruned to eliminate duplicates Z: 7 8.194 2.211 0.466 0.702 1.000 0.667 CB 0.859 6 residues pruned to eliminate duplicates Z: 7 8.344 2.130 0.466 0.851 0.833 0.667 CB 0.969 7 residues pruned to eliminate duplicates Z: 7 5.295 1.428 0.546 0.685 0.833 0.167 N 0.992 Z: 7 8.877 1.629 0.393 0.744 1.000 0.833 CB 1.283 7 residues pruned to eliminate duplicates Z: 10 5.951 1.763 0.446 0.716 0.667 0.556 CB 0.960 Z: 10 7.328 1.571 0.537 0.589 0.889 0.667 CB 1.045 19 residues pruned to eliminate duplicates Z: 10 9.087 1.683 0.141 0.848 1.000 1.000 CB 1.171 11 residues pruned to eliminate duplicates Z: 9 8.037 1.622 0.200 0.860 1.000 1.000 O 1.073 9 residues pruned to eliminate duplicates Z: 6 5.567 1.980 0.227 0.589 0.800 0.600 CB 1.176 Z: 6 3.921 1.870 -0.205 0.842 1.000 0.800 CB 0.879 12 residues pruned to eliminate duplicates Z: 12 6.927 1.658 0.340 0.530 0.818 0.545 CB 1.115 10 residues pruned to eliminate duplicates Z: 11 24.966 2.772 0.245 0.899 1.000 0.900 CB 1.635 10 residues pruned to eliminate duplicates Z: 14 20.920 2.478 0.347 0.793 0.923 0.769 CB 1.457 24 residues pruned to eliminate duplicates Z: 11 32.628 2.811 0.410 0.885 1.000 0.800 CB 1.879 16 residues pruned to eliminate duplicates Z: 12 21.574 2.627 0.171 0.794 0.909 0.727 CB 1.798 12 residues pruned to eliminate duplicates Z: 12 26.953 2.767 0.234 0.861 1.000 0.818 CB 1.749 12 residues pruned to eliminate duplicates Z: 10 29.951 2.817 0.562 0.741 0.889 0.556 CB 2.057 10 residues pruned to eliminate duplicates Z: 10 23.767 2.908 0.488 0.767 0.778 0.444 CB 1.858 9 residues pruned to eliminate duplicates Z: 13 21.894 2.521 0.406 0.790 0.917 0.583 CB 1.507 13 residues pruned to eliminate duplicates Z: 9 35.461 3.057 0.643 0.862 0.875 0.500 N 2.094 10 residues pruned to eliminate duplicates Z: 10 27.159 2.681 0.562 0.886 1.000 0.778 CB 1.560 9 residues pruned to eliminate duplicates Z: 7 8.985 1.787 0.457 0.662 1.000 0.667 O 1.213 6 residues pruned to eliminate duplicates Z: 8 10.529 1.840 0.475 0.825 1.000 0.714 CB 1.107 7 residues pruned to eliminate duplicates Z: 7 12.437 1.857 0.749 0.843 1.000 0.667 CB 1.164 8 residues pruned to eliminate duplicates Z: 6 6.998 1.880 0.242 0.663 0.800 0.600 CB 1.440 6 residues pruned to eliminate duplicates Z: 9 7.290 1.791 0.278 0.489 0.875 0.250 N 1.302 9 residues pruned to eliminate duplicates Z: 12 6.448 1.489 0.662 0.596 0.818 0.455 N 0.877 12 residues pruned to eliminate duplicates Z: 7 9.107 1.946 0.596 0.732 0.833 0.667 N 1.165 6 residues pruned to eliminate duplicates Z: 8 6.810 1.740 0.435 0.731 0.857 0.571 CB 0.977 7 residues pruned to eliminate duplicates Z: 6 2.681 1.836 0.038 0.291 0.800 0.400 CB 0.995 Z: 7 2.263 1.638 0.349 0.193 0.500 0.167 N 1.206 6 residues pruned to eliminate duplicates Z: 6 3.583 1.696 0.231 0.617 0.600 0.200 CB 1.145 6 residues pruned to eliminate duplicates Z: 8 6.115 1.603 0.806 0.548 0.714 0.286 CB 1.066 7 residues pruned to eliminate duplicates Z: 6 3.397 1.573 0.265 0.574 0.800 0.400 CB 0.889 6 residues pruned to eliminate duplicates 94 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 6 D: 6 E: 8 F: 8 G: 7 H: 13 I: 12 J: 9 K: 8 CC for partial structure against native data = 9.27 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.561, Connect. = 0.575 for dens.mod. cycle 1 = 0.300, Contrast = 0.668, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.699, Connect. = 0.658 for dens.mod. cycle 3 = 0.300, Contrast = 0.690, Connect. = 0.666 for dens.mod. cycle 4 = 0.300, Contrast = 0.683, Connect. = 0.671 for dens.mod. cycle 5 = 0.300, Contrast = 0.679, Connect. = 0.676 for dens.mod. cycle 6 = 0.300, Contrast = 0.672, Connect. = 0.680 for dens.mod. cycle 7 = 0.300, Contrast = 0.668, Connect. = 0.682 for dens.mod. cycle 8 = 0.300, Contrast = 0.664, Connect. = 0.684 for dens.mod. cycle 9 = 0.300, Contrast = 0.660, Connect. = 0.685 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 6.59 - 5.20 - 4.52 - 4.10 - 3.81 - 3.58 - 3.39 - 3.24 - 3.12 - 3.00 0.692 0.705 0.732 0.715 0.665 0.615 0.587 0.550 0.513 0.492 0.864 0.866 0.874 0.861 0.810 0.752 0.710 0.666 0.617 0.575 N 1972 1973 1995 1975 1918 1969 2065 1969 1876 1954 Estimated mean FOM = 0.627 Pseudo-free CC = 65.80 % Best trace (cycle 1 with CC 23.82%) was saved as ./1vky-3.0-parrot-mrncs/1vky-3.0-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 12.4 - FFTs and peak-searches 24.3 - Sphere of influence 1.1 - Rest of density modification 0.0 - Alpha-helix search 1818.0 - Tripeptide search 5230.5 - Chain tracing 0.0 - NCS analysis 37.3 - B-value refinement for trace 0.6 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:11:01 Total time: 7124.34 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 119.41 Used memory is bytes: 59876992