null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:27:47 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: ./2prx-2.0-parrot-hancs/2prx-2.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2prx-2.0-parrot-hancs/2prx-2.0-parrot-hancs.ins Phases from ./2prx-2.0-parrot-hancs/2prx-2.0-parrot-hancs.phi Native data from ./2prx-2.0-parrot-hancs/2prx-2.0-parrot-hancs.hkl Listing output to ./2prx-2.0-parrot-hancs/2prx-2.0-parrot-hancs.lst Phases output to ./2prx-2.0-parrot-hancs/2prx-2.0-parrot-hancs.phs Poly-Ala trace output to ./2prx-2.0-parrot-hancs/2prx-2.0-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 31 Allowed origin shift code: 11 19188 Reflections read from file ./2prx-2.0-parrot-hancs/2prx-2.0-parrot-hancs.phi 19188 Reflections read from file ./2prx-2.0-parrot-hancs/2prx-2.0-parrot-hancs.hkl 19188 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by -0.000159h^2 -0.000159k^2 +0.000018l^2 +0.000000kl +0.000000hl -0.000159hk 31 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 64 x 64 x 86 0.000 <= z <= 0.333 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.470 ** -f missing ?? ** = 0.300, Contrast = 0.147, Connect. = 0.582 for dens.mod. cycle 1 = 0.300, Contrast = 0.214, Connect. = 0.610 for dens.mod. cycle 2 = 0.300, Contrast = 0.371, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.443, Connect. = 0.718 for dens.mod. cycle 4 = 0.300, Contrast = 0.492, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.524, Connect. = 0.745 for dens.mod. cycle 6 = 0.300, Contrast = 0.549, Connect. = 0.752 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.757 for dens.mod. cycle 8 = 0.300, Contrast = 0.585, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.597, Connect. = 0.764 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1398 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 218 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 11.242 1.678 0.550 0.595 1.000 0.778 CA 1.316 B: 10 5.035 1.593 0.213 0.457 0.889 0.667 CB 1.020 C: 13 11.471 1.697 0.594 0.647 0.917 0.583 CB 1.164 10 residues pruned to eliminate duplicates D: 10 6.716 1.638 0.597 0.428 0.889 0.556 CA 1.038 7 residues pruned to eliminate duplicates E: 6 5.872 1.706 0.772 0.478 0.800 0.600 CB 1.110 F: 14 6.225 1.633 0.217 0.412 0.846 0.308 CB 1.125 G: 10 5.322 1.455 0.299 0.568 0.778 0.444 C 1.130 H: 14 7.611 1.630 0.816 0.460 0.846 0.462 CB 0.878 12 residues pruned to eliminate duplicates I: 6 3.402 1.582 0.407 0.448 0.800 0.400 CB 0.902 J: 6 7.185 1.770 -0.060 0.788 1.000 0.800 CB 1.500 K: 13 9.257 1.741 0.676 0.586 0.917 0.750 CB 0.920 13 residues pruned to eliminate duplicates L: 17 8.165 1.545 0.429 0.399 0.875 0.500 CB 1.175 M: 17 11.314 1.559 0.485 0.843 0.875 0.688 CB 1.040 N: 12 8.469 1.566 0.371 0.606 0.909 0.636 CB 1.183 O: 15 8.118 1.635 0.495 0.526 0.857 0.643 CB 1.009 11 residues pruned to eliminate duplicates P: 8 7.202 1.622 0.459 0.687 0.857 0.714 CB 1.131 8 residues pruned to eliminate duplicates Q: 10 9.376 1.646 0.918 0.410 0.889 0.556 CA 1.224 R: 11 6.208 1.557 0.727 0.378 0.700 0.600 CB 1.187 11 residues pruned to eliminate duplicates S: 16 10.542 1.630 0.575 0.899 1.000 0.733 CB 0.758 T: 9 7.691 1.559 0.748 0.373 1.000 0.625 CB 1.144 6 residues pruned to eliminate duplicates U: 6 3.983 1.716 -0.016 0.443 1.000 0.400 CB 1.118 6 residues pruned to eliminate duplicates V: 12 7.323 1.565 0.499 0.553 0.909 0.727 CB 0.983 12 residues pruned to eliminate duplicates W: 12 11.863 1.595 0.891 0.905 1.000 0.818 CB 0.844 11 residues pruned to eliminate duplicates X: 13 9.443 1.676 0.423 0.479 0.917 0.833 CB 1.274 13 residues pruned to eliminate duplicates Y: 13 6.918 1.665 0.263 0.491 0.833 0.667 CB 1.149 13 residues pruned to eliminate duplicates Z: 6 5.287 1.632 0.361 0.436 0.800 0.400 CA 1.422 6 residues pruned to eliminate duplicates Z: 8 3.203 1.642 -0.009 0.412 0.857 0.571 CB 0.951 8 residues pruned to eliminate duplicates Z: 7 7.263 1.528 0.660 0.778 1.000 0.833 CB 0.915 7 residues pruned to eliminate duplicates Z: 13 13.576 1.794 0.489 0.557 1.000 0.417 CB 1.387 14 residues pruned to eliminate duplicates Z: 9 5.015 1.546 0.324 0.294 0.875 0.375 CB 1.246 9 residues pruned to eliminate duplicates Z: 13 13.164 1.698 0.907 0.896 1.000 0.667 CB 0.841 15 residues pruned to eliminate duplicates Z: 6 2.096 1.526 0.695 0.490 0.800 0.800 CB 0.458 6 residues pruned to eliminate duplicates Z: 11 7.018 1.614 0.748 0.368 0.800 0.600 CA 1.133 Z: 10 6.193 1.607 0.424 0.427 0.778 0.556 CA 1.251 Z: 6 6.806 1.683 0.659 0.606 0.800 0.600 C 1.232 6 residues pruned to eliminate duplicates Z: 9 3.482 1.565 0.123 0.330 0.750 0.500 CB 1.125 9 residues pruned to eliminate duplicates Z: 6 9.020 1.687 0.989 0.564 0.800 0.600 CB 1.413 6 residues pruned to eliminate duplicates Z: 7 3.463 1.495 0.800 0.425 0.667 0.333 CA 0.852 Z: 13 6.711 1.684 0.240 0.499 0.833 0.500 CB 1.114 13 residues pruned to eliminate duplicates Z: 8 6.323 1.682 0.331 0.387 1.000 0.571 CB 1.204 Z: 7 5.677 1.722 0.663 0.830 0.833 0.500 CB 0.730 4 residues pruned to eliminate duplicates Z: 16 8.707 1.618 0.453 0.394 0.867 0.533 CB 1.234 17 residues pruned to eliminate duplicates Z: 7 5.888 1.540 0.449 0.884 1.000 0.833 CB 0.778 Z: 11 4.514 1.606 0.618 0.400 0.600 0.400 CB 1.017 10 residues pruned to eliminate duplicates Z: 12 8.241 1.702 0.317 0.482 0.909 0.636 CB 1.241 10 residues pruned to eliminate duplicates 6 1.747 1.291 0.408 0.299 0.800 0.400 CB 0.673 ? Z: 12 14.885 1.661 0.751 0.921 1.000 1.000 CB 1.086 10 residues pruned to eliminate duplicates Z: 9 8.152 1.678 0.342 0.681 1.000 0.875 CB 1.084 9 residues pruned to eliminate duplicates Z: 15 11.637 1.762 0.825 0.885 1.000 0.571 CB 0.699 15 residues pruned to eliminate duplicates Z: 7 4.757 1.742 0.999 0.885 1.000 0.667 CB 0.403 7 residues pruned to eliminate duplicates Z: 7 6.410 1.736 0.656 0.856 1.000 1.000 CB 0.671 7 residues pruned to eliminate duplicates Z: 6 5.818 1.636 0.378 0.590 1.000 0.600 N 1.059 Z: 6 5.658 1.718 0.245 0.607 1.000 0.600 N 1.068 6 residues pruned to eliminate duplicates Z: 7 2.570 1.213 0.272 0.442 0.833 0.500 N 0.866 Z: 6 4.922 1.515 0.793 0.379 1.000 0.800 CB 0.922 Z: 21 13.826 1.720 0.903 0.925 0.900 0.600 CB 0.736 23 residues pruned to eliminate duplicates Z: 21 11.468 1.676 0.441 0.405 0.950 0.700 CA 1.236 25 residues pruned to eliminate duplicates Z: 6 2.706 1.451 -0.046 0.430 1.000 0.400 CB 0.940 Z: 9 8.929 1.559 0.550 0.767 1.000 0.750 CB 1.031 9 residues pruned to eliminate duplicates Z: 16 8.717 1.687 0.425 0.514 0.933 0.600 CB 0.990 15 residues pruned to eliminate duplicates 7 1.984 1.414 0.131 0.297 0.667 0.333 C 0.953 ? Z: 10 5.212 1.670 0.624 0.878 1.000 0.778 CB 0.465 10 residues pruned to eliminate duplicates Z: 7 6.309 1.624 0.249 0.644 0.833 0.833 O 1.332 7 residues pruned to eliminate duplicates Z: 11 6.314 1.586 0.575 0.316 0.800 0.500 CA 1.224 8 residues pruned to eliminate duplicates Z: 9 7.258 1.435 0.999 0.526 0.875 0.500 CB 0.997 9 residues pruned to eliminate duplicates Z: 6 4.366 1.567 0.235 0.474 1.000 0.600 CB 1.036 Z: 7 3.707 1.758 0.233 0.470 0.667 0.667 CB 1.080 7 residues pruned to eliminate duplicates Z: 13 10.799 1.536 0.695 0.878 1.000 0.917 CB 0.869 13 residues pruned to eliminate duplicates Z: 9 7.029 1.593 0.801 0.529 0.750 0.625 CA 1.122 9 residues pruned to eliminate duplicates Z: 8 3.511 1.446 0.003 0.671 1.000 0.857 CB 0.781 6 residues pruned to eliminate duplicates Z: 12 9.994 1.513 0.782 0.915 1.000 0.818 CA 0.790 12 residues pruned to eliminate duplicates Z: 10 6.858 1.620 0.536 0.518 0.778 0.556 CB 1.160 9 residues pruned to eliminate duplicates Z: 13 12.584 1.721 0.490 0.882 1.000 0.917 CA 1.025 13 residues pruned to eliminate duplicates Z: 15 8.112 1.549 0.466 0.435 0.857 0.500 O 1.192 33 residues pruned to eliminate duplicates Z: 13 8.971 1.599 0.430 0.530 0.917 0.750 CB 1.200 16 residues pruned to eliminate duplicates Z: 14 8.692 1.602 0.455 0.514 0.846 0.538 CA 1.206 14 residues pruned to eliminate duplicates Z: 8 8.707 1.929 0.689 0.902 1.000 1.000 CB 0.721 8 residues pruned to eliminate duplicates Z: 6 4.415 1.572 0.429 0.536 1.000 0.600 CA 0.849 Z: 7 4.346 1.376 0.484 0.564 0.833 0.667 CA 0.980 Z: 20 19.220 1.771 0.888 0.927 1.000 0.737 CB 0.924 20 residues pruned to eliminate duplicates Z: 8 4.423 1.592 0.244 0.422 0.714 0.571 CB 1.281 8 residues pruned to eliminate duplicates Z: 10 11.125 1.620 0.528 0.899 1.000 0.778 CB 1.071 10 residues pruned to eliminate duplicates Z: 9 4.101 1.585 0.161 0.389 0.875 0.625 CB 1.012 9 residues pruned to eliminate duplicates Z: 6 3.534 1.303 0.270 0.630 1.000 0.800 CB 0.845 Z: 9 3.553 1.426 0.358 0.219 0.875 0.625 C 1.030 9 residues pruned to eliminate duplicates Z: 19 16.917 1.694 0.743 0.905 1.000 0.611 CA 0.961 19 residues pruned to eliminate duplicates 6 1.963 1.172 0.258 0.286 0.800 0.600 CB 0.946 ? Z: 8 5.414 1.611 0.212 0.701 1.000 0.857 CB 0.872 Z: 15 12.509 1.666 0.777 0.837 0.929 0.714 CB 0.909 15 residues pruned to eliminate duplicates Z: 6 2.596 1.333 0.384 0.299 0.800 0.800 N 0.984 Z: 7 3.298 1.418 0.240 0.709 0.833 0.667 CB 0.760 7 residues pruned to eliminate duplicates Z: 7 3.775 1.682 1.194 0.625 0.833 0.500 CB 0.446 7 residues pruned to eliminate duplicates 134 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 21 D: 13 E: 42 F: 17 G: 21 H: 6 CC for partial structure against native data = 15.92 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.527, Connect. = 0.709 for dens.mod. cycle 1 = 0.300, Contrast = 0.583, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.691, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.704, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.711, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.715, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.717, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.718, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.718, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.719, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1437 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 232 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 21.651 2.187 0.512 0.471 0.944 0.667 CB 1.683 B: 39 18.188 2.170 0.311 0.345 0.816 0.526 CA 1.505 C: 7 5.546 1.932 0.311 0.513 0.833 0.833 CB 1.060 D: 14 7.947 1.542 0.205 0.425 1.000 0.462 CA 1.283 E: 24 37.108 2.206 0.889 0.924 0.913 0.435 CA 1.428 F: 23 20.667 2.104 0.395 0.916 1.000 0.636 CA 1.060 G: 19 22.996 2.285 0.462 0.910 0.889 0.667 CA 1.294 19 residues pruned to eliminate duplicates H: 8 11.183 2.208 0.229 0.583 0.857 0.857 CA 1.678 5 residues pruned to eliminate duplicates I: 18 23.714 2.287 0.569 0.520 0.882 0.647 CB 1.782 19 residues pruned to eliminate duplicates J: 27 16.362 2.064 0.390 0.430 0.808 0.577 CA 1.490 38 residues pruned to eliminate duplicates K: 18 23.880 2.261 0.541 0.476 1.000 0.647 CB 1.704 19 residues pruned to eliminate duplicates L: 42 20.414 2.160 0.355 0.344 0.780 0.463 CA 1.654 42 residues pruned to eliminate duplicates M: 19 16.177 2.214 0.291 0.428 0.833 0.556 CB 1.725 19 residues pruned to eliminate duplicates N: 23 13.076 2.173 0.296 0.324 0.818 0.500 CB 1.469 O: 19 17.116 2.133 0.258 0.465 0.944 0.667 CB 1.650 19 residues pruned to eliminate duplicates P: 11 18.491 2.151 0.600 0.620 0.900 0.800 CB 1.685 11 residues pruned to eliminate duplicates Q: 23 12.395 1.929 0.510 0.398 0.682 0.500 CA 1.480 23 residues pruned to eliminate duplicates R: 20 7.562 1.882 -0.033 0.360 0.842 0.474 CB 1.318 20 residues pruned to eliminate duplicates S: 23 28.800 2.219 0.423 0.927 0.955 0.682 CB 1.428 23 residues pruned to eliminate duplicates T: 22 17.507 1.975 0.556 0.434 0.810 0.476 CA 1.645 21 residues pruned to eliminate duplicates U: 8 7.354 2.133 -0.119 0.822 0.857 0.714 CA 1.305 8 residues pruned to eliminate duplicates V: 24 31.913 2.127 0.595 0.931 0.957 0.609 CA 1.433 24 residues pruned to eliminate duplicates W: 23 34.668 2.279 0.675 0.928 0.955 0.545 CA 1.420 23 residues pruned to eliminate duplicates X: 24 24.975 2.051 0.771 0.879 0.913 0.478 CA 1.139 23 residues pruned to eliminate duplicates Y: 43 24.019 2.197 0.309 0.386 0.857 0.571 CA 1.697 43 residues pruned to eliminate duplicates Z: 18 17.502 2.215 0.266 0.531 0.882 0.588 CB 1.664 18 residues pruned to eliminate duplicates Z: 9 9.134 2.052 0.344 0.426 0.750 0.500 CA 1.686 9 residues pruned to eliminate duplicates Z: 24 36.312 2.162 0.848 0.927 0.913 0.609 CA 1.454 24 residues pruned to eliminate duplicates Z: 20 19.432 2.061 0.348 0.483 0.947 0.684 CB 1.723 20 residues pruned to eliminate duplicates Z: 18 18.762 2.020 0.519 0.464 0.882 0.529 CA 1.744 18 residues pruned to eliminate duplicates Z: 20 23.622 2.169 0.606 0.529 1.000 0.684 CB 1.512 20 residues pruned to eliminate duplicates Z: 20 24.241 2.256 0.330 0.901 1.000 0.789 CA 1.323 20 residues pruned to eliminate duplicates Z: 14 9.193 2.119 0.258 0.341 0.769 0.538 CB 1.478 14 residues pruned to eliminate duplicates Z: 7 10.502 1.722 0.384 0.811 1.000 0.667 O 1.372 7 residues pruned to eliminate duplicates Z: 8 4.876 1.737 -0.120 0.596 1.000 0.429 CB 1.099 Z: 17 12.982 1.825 0.683 0.562 0.812 0.562 CB 1.224 18 residues pruned to eliminate duplicates Z: 24 32.612 2.191 0.725 0.927 1.000 0.609 CA 1.261 24 residues pruned to eliminate duplicates Z: 11 9.321 2.252 0.174 0.418 0.800 0.400 CA 1.518 11 residues pruned to eliminate duplicates Z: 12 9.858 2.108 0.221 0.761 0.909 0.636 CB 1.007 12 residues pruned to eliminate duplicates Z: 11 8.222 2.144 0.212 0.427 0.800 0.400 CA 1.349 11 residues pruned to eliminate duplicates Z: 20 22.628 2.151 0.533 0.459 0.947 0.632 CB 1.733 18 residues pruned to eliminate duplicates Z: 9 10.805 2.038 0.444 0.377 0.875 0.750 CA 1.690 10 residues pruned to eliminate duplicates Z: 19 24.063 2.296 0.414 0.896 0.889 0.611 CB 1.408 19 residues pruned to eliminate duplicates Z: 24 26.028 2.052 0.461 0.914 1.000 0.435 CB 1.280 24 residues pruned to eliminate duplicates Z: 17 24.821 2.118 0.728 0.923 1.000 0.562 CA 1.191 17 residues pruned to eliminate duplicates Z: 24 23.452 2.102 0.432 0.871 1.000 0.652 CA 1.185 24 residues pruned to eliminate duplicates Z: 21 14.150 2.177 0.290 0.351 0.900 0.550 CA 1.470 21 residues pruned to eliminate duplicates Z: 16 15.022 2.035 0.302 0.529 0.867 0.533 CA 1.641 16 residues pruned to eliminate duplicates Z: 8 4.141 1.892 -0.148 0.592 0.714 0.714 CB 1.245 Z: 20 27.292 2.269 0.417 0.891 0.947 0.737 CA 1.477 20 residues pruned to eliminate duplicates Z: 23 13.795 2.082 0.291 0.383 0.864 0.409 CA 1.435 23 residues pruned to eliminate duplicates Z: 20 19.973 2.196 0.302 0.881 0.947 0.684 CA 1.226 20 residues pruned to eliminate duplicates Z: 17 7.086 1.816 0.077 0.341 0.750 0.375 CB 1.436 17 residues pruned to eliminate duplicates Z: 12 21.944 2.189 0.725 0.891 0.909 0.818 CB 1.385 12 residues pruned to eliminate duplicates Z: 10 10.217 2.083 0.299 0.535 0.889 0.667 CB 1.367 10 residues pruned to eliminate duplicates Z: 14 5.506 1.743 -0.201 0.508 0.769 0.538 CB 1.413 7 residues pruned to eliminate duplicates Z: 20 11.413 1.974 0.286 0.298 0.947 0.474 CB 1.363 20 residues pruned to eliminate duplicates Z: 12 3.180 1.692 -0.014 0.357 0.818 0.364 CB 0.820 12 residues pruned to eliminate duplicates Z: 14 9.713 2.113 0.360 0.461 0.769 0.615 CB 1.268 14 residues pruned to eliminate duplicates Z: 7 4.634 1.549 0.382 0.635 1.000 0.500 CB 0.779 Z: 24 23.361 2.079 0.663 0.841 0.870 0.478 CA 1.208 24 residues pruned to eliminate duplicates Z: 24 25.188 2.134 0.418 0.903 0.957 0.565 CA 1.293 24 residues pruned to eliminate duplicates Z: 20 34.830 2.252 0.907 0.950 0.895 0.684 CA 1.435 20 residues pruned to eliminate duplicates Z: 13 8.824 1.888 -0.174 0.609 1.000 0.750 C 1.473 15 residues pruned to eliminate duplicates Z: 25 13.540 2.056 0.276 0.381 0.875 0.458 CB 1.367 22 residues pruned to eliminate duplicates Z: 22 26.342 2.233 0.709 0.909 0.762 0.333 CB 1.402 22 residues pruned to eliminate duplicates Z: 17 24.139 2.016 0.969 0.887 0.875 0.625 CA 1.252 17 residues pruned to eliminate duplicates Z: 20 16.116 2.075 0.432 0.560 0.947 0.737 CB 1.240 20 residues pruned to eliminate duplicates Z: 37 22.627 2.166 0.324 0.413 0.861 0.500 CA 1.674 37 residues pruned to eliminate duplicates Z: 22 24.335 2.192 0.645 0.930 0.952 0.762 CA 1.081 22 residues pruned to eliminate duplicates Z: 46 18.478 1.947 0.332 0.364 0.844 0.467 CA 1.456 41 residues pruned to eliminate duplicates Z: 11 8.129 1.837 -0.043 0.500 1.000 0.500 CB 1.462 11 residues pruned to eliminate duplicates Z: 45 23.740 2.154 0.482 0.395 0.773 0.568 CA 1.621 45 residues pruned to eliminate duplicates Z: 22 31.571 2.185 0.934 0.894 0.905 0.571 CB 1.292 22 residues pruned to eliminate duplicates Z: 23 14.398 2.025 0.272 0.431 0.864 0.545 CB 1.483 19 residues pruned to eliminate duplicates Z: 21 17.912 2.039 0.642 0.528 0.800 0.600 CB 1.456 21 residues pruned to eliminate duplicates Z: 19 23.234 2.273 0.637 0.870 0.722 0.667 CB 1.488 19 residues pruned to eliminate duplicates Z: 19 15.459 2.070 0.628 0.420 0.778 0.444 CB 1.510 19 residues pruned to eliminate duplicates Z: 23 16.915 2.064 0.281 0.856 0.955 0.773 CA 1.053 23 residues pruned to eliminate duplicates Z: 14 18.955 2.084 0.625 0.910 0.923 0.462 CA 1.193 14 residues pruned to eliminate duplicates Z: 23 30.000 2.174 0.719 0.889 0.909 0.545 CA 1.355 23 residues pruned to eliminate duplicates Z: 15 16.785 2.063 0.711 0.853 0.857 0.571 CA 1.096 15 residues pruned to eliminate duplicates Z: 21 25.742 2.238 0.422 0.924 0.900 0.550 CA 1.412 21 residues pruned to eliminate duplicates Z: 13 16.474 2.159 0.527 0.880 0.917 0.833 CA 1.141 13 residues pruned to eliminate duplicates Z: 14 15.823 2.084 0.575 0.915 0.923 0.615 CA 1.024 14 residues pruned to eliminate duplicates Z: 14 25.845 2.137 0.863 0.906 1.000 0.692 CA 1.280 14 residues pruned to eliminate duplicates Z: 6 4.961 1.829 0.662 0.506 0.600 0.600 N 1.210 Z: 22 16.015 2.169 0.386 0.399 0.810 0.524 CB 1.597 22 residues pruned to eliminate duplicates Z: 21 27.489 2.161 0.521 0.917 0.950 0.550 CB 1.389 21 residues pruned to eliminate duplicates Z: 15 19.001 2.152 0.352 0.884 1.000 0.500 CA 1.261 15 residues pruned to eliminate duplicates Z: 12 18.608 2.143 0.542 0.612 1.000 0.636 CB 1.527 12 residues pruned to eliminate duplicates Z: 7 5.722 1.816 0.399 0.627 1.000 0.667 CA 0.816 7 residues pruned to eliminate duplicates Z: 44 22.075 2.145 0.325 0.383 0.791 0.488 CB 1.697 44 residues pruned to eliminate duplicates Z: 9 13.656 1.991 0.703 0.744 1.000 0.750 CB 1.145 Z: 8 7.143 1.741 -0.065 0.570 1.000 0.714 CB 1.549 8 residues pruned to eliminate duplicates Z: 19 20.897 2.120 0.488 0.458 1.000 0.667 CA 1.630 19 residues pruned to eliminate duplicates Z: 10 21.477 2.148 0.434 0.767 1.000 0.778 CA 1.834 10 residues pruned to eliminate duplicates Z: 12 9.753 1.896 0.297 0.436 0.818 0.545 CA 1.561 12 residues pruned to eliminate duplicates Z: 7 8.439 1.952 0.400 0.863 1.000 0.833 N 0.925 7 residues pruned to eliminate duplicates Z: 7 2.275 1.717 0.099 0.378 0.667 0.667 CA 0.840 7 residues pruned to eliminate duplicates Z: 7 4.210 1.673 0.657 0.247 0.667 0.500 C 1.244 7 residues pruned to eliminate duplicates Z: 20 16.699 2.219 0.297 0.377 0.947 0.632 CB 1.603 20 residues pruned to eliminate duplicates Z: 6 5.488 1.689 0.155 0.642 0.800 0.800 CA 1.377 5 residues pruned to eliminate duplicates Z: 24 17.909 2.123 0.313 0.438 0.870 0.696 CA 1.641 24 residues pruned to eliminate duplicates Z: 6 3.232 1.778 -0.364 0.619 1.000 0.800 C 1.142 Z: 9 5.651 1.707 -0.121 0.603 0.875 0.875 CB 1.380 8 residues pruned to eliminate duplicates Z: 45 23.651 2.114 0.328 0.393 0.886 0.568 CB 1.604 45 residues pruned to eliminate duplicates Z: 44 23.594 2.158 0.395 0.399 0.837 0.581 CA 1.587 47 residues pruned to eliminate duplicates Z: 17 15.292 2.094 0.479 0.423 0.812 0.625 CB 1.645 17 residues pruned to eliminate duplicates Z: 12 6.798 1.625 0.573 0.473 0.909 0.545 CB 0.907 8 residues pruned to eliminate duplicates Z: 21 34.295 2.285 0.583 0.903 1.000 0.800 CB 1.511 21 residues pruned to eliminate duplicates Z: 8 10.553 2.347 0.317 0.398 0.857 0.714 CA 1.677 8 residues pruned to eliminate duplicates Z: 9 16.196 2.022 0.702 0.920 1.000 0.750 CA 1.171 9 residues pruned to eliminate duplicates Z: 8 3.155 1.775 -0.343 0.508 0.857 0.571 CB 1.184 6 residues pruned to eliminate duplicates Z: 15 18.554 2.255 0.441 0.765 0.857 0.643 CA 1.407 15 residues pruned to eliminate duplicates Z: 25 28.277 2.035 0.670 0.903 0.958 0.500 CB 1.263 25 residues pruned to eliminate duplicates Z: 11 8.162 2.033 0.375 0.340 0.700 0.500 CB 1.569 13 residues pruned to eliminate duplicates Z: 7 7.927 1.727 0.195 0.813 1.000 0.833 CB 1.194 11 residues pruned to eliminate duplicates 6 0.274 1.238 0.183 0.472 0.800 0.600 CB 0.108 ? Z: 6 3.173 1.246 1.114 0.480 0.800 0.600 CA 0.687 Z: 12 7.422 1.610 0.115 0.435 0.909 0.727 N 1.468 11 residues pruned to eliminate duplicates Z: 6 2.669 1.820 0.002 0.441 0.800 0.800 CB 0.869 Z: 19 9.730 1.930 0.295 0.298 0.833 0.389 CB 1.380 19 residues pruned to eliminate duplicates Z: 11 3.257 1.517 -0.037 0.286 0.800 0.600 CB 1.121 Z: 10 5.185 1.791 0.355 0.358 0.667 0.556 CB 1.245 10 residues pruned to eliminate duplicates Z: 14 12.478 1.882 0.304 0.536 1.000 0.462 CB 1.361 14 residues pruned to eliminate duplicates Z: 21 17.919 2.127 0.089 0.865 1.000 0.800 CA 1.268 21 residues pruned to eliminate duplicates Z: 20 26.368 2.230 0.444 0.902 1.000 0.842 CA 1.340 20 residues pruned to eliminate duplicates Z: 13 19.321 2.312 0.450 0.926 1.000 1.000 CA 1.166 13 residues pruned to eliminate duplicates Z: 7 3.659 1.358 0.262 0.545 1.000 0.500 CB 0.834 Z: 13 6.445 1.919 -0.065 0.429 0.833 0.500 CB 1.340 13 residues pruned to eliminate duplicates Z: 21 11.298 2.031 0.283 0.505 0.800 0.550 CB 1.205 21 residues pruned to eliminate duplicates Z: 8 6.922 1.870 0.286 0.810 1.000 0.571 CB 0.831 8 residues pruned to eliminate duplicates Z: 20 33.089 2.267 0.737 0.875 0.947 0.684 CB 1.480 20 residues pruned to eliminate duplicates Z: 12 14.685 1.957 0.417 0.584 1.000 0.545 CA 1.473 12 residues pruned to eliminate duplicates Z: 8 2.966 1.356 0.183 0.590 1.000 0.571 N 0.641 Z: 22 25.294 2.236 0.403 0.864 0.905 0.571 CA 1.425 22 residues pruned to eliminate duplicates Z: 10 13.982 2.166 0.385 0.576 0.889 0.556 CB 1.624 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.649 1.866 0.712 0.630 0.833 0.833 CA 0.767 7 residues pruned to eliminate duplicates Z: 6 2.769 1.519 0.645 0.282 0.800 0.800 CA 0.792 6 residues pruned to eliminate duplicates Z: 22 25.029 2.131 0.452 0.868 1.000 0.667 CA 1.290 22 residues pruned to eliminate duplicates Z: 23 31.784 2.256 0.631 0.881 1.000 0.864 CA 1.334 23 residues pruned to eliminate duplicates Z: 21 21.706 2.235 0.213 0.920 0.900 0.750 CA 1.402 21 residues pruned to eliminate duplicates Z: 28 30.551 2.121 0.540 0.801 0.963 0.741 CA 1.437 28 residues pruned to eliminate duplicates Z: 25 28.873 2.173 0.553 0.869 0.958 0.583 CA 1.331 25 residues pruned to eliminate duplicates Z: 24 39.495 2.247 0.866 0.877 1.000 0.652 CA 1.425 24 residues pruned to eliminate duplicates Z: 23 32.972 2.205 0.777 0.918 0.955 0.591 CA 1.326 23 residues pruned to eliminate duplicates Z: 32 25.556 2.151 0.532 0.698 0.839 0.548 CA 1.386 32 residues pruned to eliminate duplicates Z: 18 26.581 2.301 0.503 0.897 0.941 0.647 CA 1.417 18 residues pruned to eliminate duplicates Z: 22 24.618 2.172 0.599 0.825 1.000 0.429 CA 1.168 22 residues pruned to eliminate duplicates Z: 25 28.875 2.148 0.686 0.837 0.958 0.625 CA 1.271 25 residues pruned to eliminate duplicates Z: 23 31.363 2.259 0.678 0.914 0.909 0.591 CA 1.372 23 residues pruned to eliminate duplicates Z: 23 33.104 2.247 0.802 0.922 0.909 0.591 CA 1.349 23 residues pruned to eliminate duplicates Z: 23 28.851 2.168 0.624 0.850 1.000 0.545 CA 1.294 23 residues pruned to eliminate duplicates Z: 25 30.359 2.203 0.673 0.885 0.875 0.625 CB 1.388 25 residues pruned to eliminate duplicates Z: 23 38.093 2.265 0.917 0.930 0.909 0.545 CB 1.438 23 residues pruned to eliminate duplicates Z: 24 26.196 2.165 0.633 0.859 0.913 0.304 CB 1.245 24 residues pruned to eliminate duplicates Z: 21 31.779 2.267 0.671 0.883 1.000 0.700 CA 1.357 21 residues pruned to eliminate duplicates Z: 24 25.913 2.158 0.753 0.867 0.826 0.261 CB 1.265 24 residues pruned to eliminate duplicates Z: 23 12.280 2.130 0.148 0.350 0.818 0.591 CA 1.540 23 residues pruned to eliminate duplicates Z: 14 11.965 2.233 0.184 0.465 0.846 0.462 CB 1.538 14 residues pruned to eliminate duplicates Z: 13 13.124 2.310 0.253 0.506 0.833 0.417 CB 1.562 13 residues pruned to eliminate duplicates Z: 15 11.652 2.136 0.219 0.430 0.857 0.571 CB 1.500 15 residues pruned to eliminate duplicates Z: 16 9.075 2.063 0.100 0.465 0.800 0.467 CB 1.338 16 residues pruned to eliminate duplicates Z: 13 12.299 2.337 0.178 0.437 0.833 0.583 CB 1.651 13 residues pruned to eliminate duplicates Z: 22 13.728 2.202 0.218 0.371 0.857 0.571 CA 1.496 22 residues pruned to eliminate duplicates Z: 21 12.870 2.164 0.208 0.351 0.800 0.550 CA 1.617 21 residues pruned to eliminate duplicates Z: 12 11.946 2.341 0.224 0.485 0.818 0.545 CA 1.560 12 residues pruned to eliminate duplicates Z: 13 11.124 2.290 0.108 0.460 0.833 0.667 CA 1.581 13 residues pruned to eliminate duplicates Z: 23 13.265 2.164 0.192 0.340 0.818 0.409 CB 1.595 23 residues pruned to eliminate duplicates Z: 28 16.535 2.193 0.376 0.270 0.889 0.519 CA 1.542 28 residues pruned to eliminate duplicates Z: 45 22.161 2.199 0.390 0.354 0.773 0.477 CA 1.658 45 residues pruned to eliminate duplicates Z: 17 14.100 2.184 0.482 0.314 0.812 0.438 CB 1.646 17 residues pruned to eliminate duplicates Z: 44 25.255 2.172 0.420 0.390 0.837 0.605 CA 1.676 45 residues pruned to eliminate duplicates Z: 7 5.998 2.069 0.312 0.336 0.667 0.167 CA 1.617 7 residues pruned to eliminate duplicates Z: 25 17.009 2.179 0.368 0.395 0.875 0.667 CB 1.487 31 residues pruned to eliminate duplicates Z: 21 16.338 2.210 0.446 0.379 0.800 0.450 CB 1.626 21 residues pruned to eliminate duplicates Z: 19 15.689 2.140 0.359 0.445 0.889 0.611 CB 1.514 19 residues pruned to eliminate duplicates Z: 26 15.771 2.242 0.264 0.346 0.800 0.600 CA 1.644 26 residues pruned to eliminate duplicates Z: 19 18.371 2.235 0.429 0.463 0.833 0.611 CA 1.689 19 residues pruned to eliminate duplicates Z: 20 18.443 2.190 0.332 0.477 0.895 0.632 CA 1.660 20 residues pruned to eliminate duplicates Z: 34 16.463 2.066 0.293 0.337 0.848 0.394 CA 1.510 34 residues pruned to eliminate duplicates Z: 35 20.621 2.100 0.511 0.419 0.853 0.647 CB 1.422 33 residues pruned to eliminate duplicates Z: 6 4.245 1.646 0.835 0.406 0.800 0.400 CA 0.867 6 residues pruned to eliminate duplicates Z: 47 25.984 2.145 0.268 0.592 0.891 0.609 CA 1.446 54 residues pruned to eliminate duplicates Z: 6 8.364 2.050 0.225 0.453 1.000 0.800 CB 1.564 6 residues pruned to eliminate duplicates Z: 19 18.457 2.101 0.386 0.499 0.889 0.500 CA 1.681 19 residues pruned to eliminate duplicates Z: 26 15.009 2.077 0.434 0.394 0.720 0.480 CA 1.566 26 residues pruned to eliminate duplicates Z: 19 16.042 2.038 0.341 0.469 0.833 0.389 CA 1.713 19 residues pruned to eliminate duplicates Z: 25 17.917 2.155 0.471 0.430 0.833 0.583 CA 1.489 25 residues pruned to eliminate duplicates Z: 43 21.871 2.183 0.393 0.361 0.810 0.571 CA 1.592 43 residues pruned to eliminate duplicates Z: 19 11.256 1.999 0.353 0.396 0.667 0.500 CA 1.643 19 residues pruned to eliminate duplicates Z: 20 15.593 2.049 0.348 0.449 0.789 0.421 CA 1.728 20 residues pruned to eliminate duplicates Z: 18 18.770 2.075 0.428 0.483 0.882 0.529 CB 1.771 18 residues pruned to eliminate duplicates Z: 21 17.380 2.092 0.369 0.360 0.900 0.400 CA 1.753 21 residues pruned to eliminate duplicates Z: 44 17.528 2.098 0.158 0.301 0.837 0.442 CA 1.641 44 residues pruned to eliminate duplicates Z: 18 16.501 2.125 0.287 0.450 0.882 0.529 CA 1.746 18 residues pruned to eliminate duplicates Z: 17 16.348 2.136 0.512 0.452 0.812 0.500 CA 1.637 17 residues pruned to eliminate duplicates Z: 21 14.891 2.042 0.452 0.385 0.850 0.400 CB 1.493 21 residues pruned to eliminate duplicates Z: 17 24.774 2.321 0.595 0.524 1.000 0.812 CB 1.633 17 residues pruned to eliminate duplicates Z: 21 21.592 2.023 0.526 0.466 1.000 0.600 CB 1.619 21 residues pruned to eliminate duplicates Z: 20 24.603 2.165 0.629 0.465 1.000 0.632 CB 1.657 19 residues pruned to eliminate duplicates Z: 7 5.654 1.456 0.632 0.539 1.000 0.500 CA 0.935 7 residues pruned to eliminate duplicates Z: 11 16.542 2.189 0.512 0.599 0.900 0.700 CB 1.598 11 residues pruned to eliminate duplicates Z: 21 19.009 2.059 0.463 0.486 0.950 0.700 CB 1.506 21 residues pruned to eliminate duplicates Z: 11 21.043 2.211 0.734 0.633 0.900 0.700 CB 1.702 11 residues pruned to eliminate duplicates Z: 7 9.599 2.186 0.234 0.725 1.000 0.500 CB 1.186 7 residues pruned to eliminate duplicates Z: 8 7.115 2.221 -0.125 0.746 0.857 0.429 CB 1.295 8 residues pruned to eliminate duplicates Z: 23 19.671 2.153 0.404 0.849 0.909 0.727 CA 1.131 23 residues pruned to eliminate duplicates Z: 21 25.125 2.247 0.693 0.870 1.000 0.600 CA 1.078 21 residues pruned to eliminate duplicates Z: 22 24.227 2.247 0.616 0.878 0.952 0.714 CA 1.109 22 residues pruned to eliminate duplicates Z: 11 15.932 2.261 0.478 0.787 0.900 0.300 CA 1.301 11 residues pruned to eliminate duplicates Z: 22 23.852 2.234 0.496 0.859 0.952 0.857 CA 1.203 22 residues pruned to eliminate duplicates Z: 21 24.017 2.209 0.684 0.860 0.950 0.750 CA 1.117 21 residues pruned to eliminate duplicates Z: 25 21.601 2.085 0.602 0.821 0.917 0.583 CA 1.090 25 residues pruned to eliminate duplicates Z: 22 29.644 2.224 0.652 0.930 0.952 0.619 CA 1.293 22 residues pruned to eliminate duplicates Z: 25 26.266 2.127 0.689 0.822 0.875 0.458 CA 1.290 25 residues pruned to eliminate duplicates Z: 23 22.348 2.170 0.712 0.860 0.818 0.727 CA 1.152 23 residues pruned to eliminate duplicates Z: 21 22.471 2.238 0.659 0.835 0.800 0.700 CA 1.267 21 residues pruned to eliminate duplicates Z: 23 28.327 2.204 0.739 0.854 0.909 0.545 CA 1.280 23 residues pruned to eliminate duplicates Z: 23 22.362 2.155 0.473 0.872 0.955 0.727 CA 1.147 23 residues pruned to eliminate duplicates Z: 23 28.768 2.188 0.684 0.869 0.955 0.409 CB 1.273 23 residues pruned to eliminate duplicates Z: 23 31.563 2.170 0.765 0.889 1.000 0.682 CA 1.266 23 residues pruned to eliminate duplicates Z: 22 33.239 2.276 0.802 0.921 0.905 0.429 CA 1.376 22 residues pruned to eliminate duplicates Z: 11 9.615 1.783 0.331 0.837 0.900 0.700 CA 1.064 10 residues pruned to eliminate duplicates Z: 6 2.744 1.676 0.284 0.318 0.800 0.800 CA 0.871 Z: 6 2.275 1.451 0.552 0.274 0.800 0.600 CA 0.729 150 residues left after pruning, divided into chains as follows: A: 12 B: 21 C: 69 D: 18 E: 24 F: 6 CC for partial structure against native data = 18.25 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.583, Connect. = 0.722 for dens.mod. cycle 1 = 0.300, Contrast = 0.624, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.752, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.758, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.760, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.759, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.759, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.758, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.757, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.757, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1449 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 208 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 21.836 2.145 0.535 0.448 0.895 0.684 CB 1.794 B: 14 9.740 1.858 0.267 0.413 0.923 0.462 CB 1.362 C: 22 24.301 2.115 0.563 0.549 1.000 0.714 CB 1.529 20 residues pruned to eliminate duplicates D: 22 31.961 2.328 0.481 0.907 0.905 0.619 CA 1.589 E: 7 5.881 2.070 0.369 0.396 0.667 0.500 N 1.419 7 residues pruned to eliminate duplicates F: 7 8.058 1.880 0.206 0.621 0.833 0.667 CB 1.552 7 residues pruned to eliminate duplicates G: 15 23.670 2.161 0.828 0.925 1.000 0.786 CA 1.124 H: 18 20.533 2.221 0.415 0.899 0.882 0.353 CA 1.283 16 residues pruned to eliminate duplicates I: 16 25.117 2.379 0.400 0.889 0.867 0.667 CB 1.616 16 residues pruned to eliminate duplicates J: 45 25.288 2.197 0.423 0.397 0.864 0.545 CA 1.574 K: 20 15.853 2.128 0.230 0.451 0.842 0.684 CB 1.735 20 residues pruned to eliminate duplicates L: 19 19.337 2.182 0.295 0.511 0.889 0.778 CB 1.795 19 residues pruned to eliminate duplicates M: 15 15.554 2.332 0.062 0.872 0.857 0.714 CA 1.428 15 residues pruned to eliminate duplicates N: 20 14.079 2.195 0.137 0.481 0.947 0.684 CB 1.393 O: 22 20.667 2.281 0.204 0.849 0.857 0.619 CA 1.420 22 residues pruned to eliminate duplicates P: 22 17.926 2.203 0.104 0.873 0.952 0.714 CA 1.231 22 residues pruned to eliminate duplicates Q: 14 17.034 2.202 0.628 0.879 0.923 0.538 CA 1.035 14 residues pruned to eliminate duplicates R: 14 21.613 2.178 0.769 0.903 1.000 0.462 CA 1.110 14 residues pruned to eliminate duplicates S: 11 12.424 2.120 0.392 0.558 0.800 0.600 CB 1.573 11 residues pruned to eliminate duplicates T: 20 15.098 2.118 0.589 0.431 0.789 0.474 CB 1.400 20 residues pruned to eliminate duplicates U: 22 15.751 2.160 0.263 0.423 0.905 0.476 CB 1.509 20 residues pruned to eliminate duplicates V: 14 8.666 1.907 0.260 0.445 0.923 0.462 CB 1.147 14 residues pruned to eliminate duplicates W: 24 23.993 2.141 0.476 0.923 1.000 0.826 CA 1.113 13 residues pruned to eliminate duplicates X: 22 28.230 2.310 0.427 0.896 1.000 0.762 CA 1.339 22 residues pruned to eliminate duplicates Y: 6 2.285 1.848 -0.134 0.441 0.600 0.400 CB 1.131 Z: 21 13.738 2.197 0.120 0.430 0.900 0.600 CB 1.490 21 residues pruned to eliminate duplicates Z: 11 12.387 2.265 -0.007 0.787 0.800 0.300 CA 1.691 11 residues pruned to eliminate duplicates Z: 21 10.987 2.034 0.053 0.409 0.850 0.450 CA 1.483 21 residues pruned to eliminate duplicates Z: 11 18.848 2.327 0.249 0.911 1.000 0.800 CA 1.454 11 residues pruned to eliminate duplicates Z: 15 6.329 2.002 0.100 0.264 0.714 0.357 CB 1.407 15 residues pruned to eliminate duplicates Z: 41 16.523 2.042 0.283 0.373 0.850 0.450 CA 1.344 40 residues pruned to eliminate duplicates Z: 8 6.804 1.937 0.409 0.557 0.857 0.571 CA 1.041 8 residues pruned to eliminate duplicates Z: 20 25.728 2.217 0.553 0.569 1.000 0.737 CB 1.604 22 residues pruned to eliminate duplicates Z: 39 24.824 2.132 0.278 0.712 0.895 0.737 CA 1.363 40 residues pruned to eliminate duplicates Z: 16 10.624 2.157 0.046 0.452 0.867 0.533 CB 1.474 16 residues pruned to eliminate duplicates Z: 23 14.475 1.865 0.392 0.463 0.864 0.545 CB 1.429 22 residues pruned to eliminate duplicates Z: 17 18.383 2.030 0.879 0.905 0.875 0.375 CA 0.980 17 residues pruned to eliminate duplicates Z: 23 21.252 2.037 0.455 0.511 0.909 0.545 CB 1.662 21 residues pruned to eliminate duplicates Z: 10 5.934 1.712 0.091 0.624 0.889 0.667 CB 1.061 Z: 20 16.996 2.212 0.202 0.509 0.895 0.632 CB 1.625 20 residues pruned to eliminate duplicates Z: 25 14.802 2.228 0.261 0.342 0.833 0.458 CA 1.531 25 residues pruned to eliminate duplicates Z: 19 20.170 2.310 0.291 0.863 0.833 0.556 CA 1.404 19 residues pruned to eliminate duplicates Z: 19 11.178 2.179 0.037 0.406 0.944 0.556 CA 1.362 19 residues pruned to eliminate duplicates Z: 24 24.718 2.206 0.601 0.912 0.826 0.435 CA 1.251 24 residues pruned to eliminate duplicates Z: 17 8.569 1.811 0.273 0.323 0.812 0.438 N 1.390 17 residues pruned to eliminate duplicates Z: 22 36.227 2.325 0.801 0.925 0.857 0.476 CB 1.545 22 residues pruned to eliminate duplicates Z: 17 20.095 2.290 0.259 0.856 0.875 0.812 CA 1.469 17 residues pruned to eliminate duplicates Z: 24 32.942 2.218 0.724 0.918 1.000 0.609 CA 1.268 26 residues pruned to eliminate duplicates Z: 23 30.976 2.311 0.431 0.874 1.000 0.773 CA 1.454 23 residues pruned to eliminate duplicates Z: 32 15.216 1.969 0.393 0.353 0.839 0.484 CA 1.393 32 residues pruned to eliminate duplicates Z: 15 23.196 2.153 0.789 0.910 0.929 0.857 CA 1.229 15 residues pruned to eliminate duplicates Z: 12 13.351 2.008 0.651 0.847 0.909 0.727 CA 0.992 11 residues pruned to eliminate duplicates Z: 33 17.747 2.192 0.195 0.397 0.844 0.625 CB 1.583 33 residues pruned to eliminate duplicates Z: 6 4.772 1.959 0.179 0.658 0.800 0.800 CA 0.998 6 residues pruned to eliminate duplicates Z: 6 4.799 1.611 0.318 0.661 0.800 0.800 CA 1.088 Z: 18 16.561 2.198 0.444 0.335 0.882 0.471 CB 1.718 18 residues pruned to eliminate duplicates Z: 20 16.292 2.195 0.329 0.434 0.895 0.579 CA 1.534 20 residues pruned to eliminate duplicates Z: 15 22.864 2.149 0.505 0.902 1.000 0.714 CA 1.348 15 residues pruned to eliminate duplicates Z: 42 24.850 2.164 0.258 0.654 0.878 0.659 CA 1.406 42 residues pruned to eliminate duplicates Z: 18 15.806 2.240 0.074 0.869 1.000 0.824 CA 1.164 18 residues pruned to eliminate duplicates Z: 46 24.265 2.170 0.354 0.468 0.867 0.667 CA 1.468 46 residues pruned to eliminate duplicates Z: 7 10.360 1.927 0.333 0.822 1.000 0.667 CA 1.245 7 residues pruned to eliminate duplicates Z: 15 11.585 2.214 0.112 0.446 0.929 0.500 CB 1.432 15 residues pruned to eliminate duplicates Z: 40 24.497 2.197 0.337 0.625 0.897 0.615 CA 1.322 40 residues pruned to eliminate duplicates Z: 21 13.228 2.061 0.108 0.456 0.900 0.750 CB 1.506 21 residues pruned to eliminate duplicates Z: 12 22.034 2.276 0.812 0.908 0.818 0.273 CB 1.398 12 residues pruned to eliminate duplicates Z: 22 14.164 2.168 0.170 0.407 0.857 0.429 CB 1.567 22 residues pruned to eliminate duplicates Z: 59 26.306 2.181 0.245 0.474 0.897 0.621 CA 1.457 60 residues pruned to eliminate duplicates Z: 41 16.637 2.082 0.162 0.358 0.900 0.525 CA 1.409 41 residues pruned to eliminate duplicates Z: 19 11.087 1.950 0.165 0.455 0.833 0.444 CB 1.445 19 residues pruned to eliminate duplicates Z: 9 3.455 1.548 0.195 0.360 0.875 0.375 CB 0.877 5 residues pruned to eliminate duplicates Z: 18 20.940 2.086 0.847 0.903 0.882 0.471 CA 1.065 18 residues pruned to eliminate duplicates Z: 13 24.474 2.243 0.768 0.869 0.917 0.500 CB 1.419 13 residues pruned to eliminate duplicates Z: 12 13.832 1.951 0.701 0.865 0.909 0.636 CA 1.013 13 residues pruned to eliminate duplicates Z: 13 7.863 1.862 0.409 0.465 0.833 0.583 CB 1.077 13 residues pruned to eliminate duplicates Z: 35 19.585 2.125 0.263 0.645 0.882 0.618 CA 1.239 35 residues pruned to eliminate duplicates Z: 10 6.049 1.687 0.348 0.365 0.667 0.556 CB 1.536 Z: 16 11.400 2.032 0.280 0.357 0.933 0.400 CB 1.414 14 residues pruned to eliminate duplicates Z: 13 16.708 2.284 0.311 0.901 1.000 0.833 CA 1.149 13 residues pruned to eliminate duplicates Z: 18 23.570 2.220 0.709 0.904 0.941 0.647 CA 1.140 18 residues pruned to eliminate duplicates Z: 21 11.473 2.200 0.056 0.454 0.850 0.450 CA 1.362 21 residues pruned to eliminate duplicates Z: 13 10.327 1.960 0.263 0.549 1.000 0.583 CB 1.148 13 residues pruned to eliminate duplicates Z: 8 5.822 1.571 0.743 0.432 0.857 0.429 CB 1.006 Z: 23 27.912 2.158 0.854 0.896 0.773 0.364 CA 1.378 23 residues pruned to eliminate duplicates Z: 24 14.710 2.191 0.261 0.359 0.826 0.478 CA 1.564 24 residues pruned to eliminate duplicates Z: 6 11.306 2.115 0.322 0.728 1.000 0.800 CA 1.473 6 residues pruned to eliminate duplicates Z: 40 23.903 2.143 0.285 0.663 0.923 0.615 CA 1.296 40 residues pruned to eliminate duplicates Z: 19 22.484 2.262 0.509 0.459 0.944 0.722 CB 1.713 19 residues pruned to eliminate duplicates Z: 19 23.246 1.957 0.830 0.910 0.889 0.444 CA 1.220 19 residues pruned to eliminate duplicates Z: 15 6.635 1.967 0.260 0.338 0.786 0.571 CA 1.086 15 residues pruned to eliminate duplicates Z: 8 6.023 1.959 -0.151 0.750 1.000 0.714 CB 1.095 Z: 7 12.916 2.102 0.382 0.751 1.000 0.833 CA 1.451 8 residues pruned to eliminate duplicates Z: 27 12.869 1.914 0.286 0.391 0.808 0.423 CA 1.425 27 residues pruned to eliminate duplicates Z: 24 30.231 2.186 0.799 0.891 0.826 0.478 CA 1.395 24 residues pruned to eliminate duplicates Z: 20 11.911 1.752 0.690 0.531 0.789 0.421 CB 1.134 19 residues pruned to eliminate duplicates Z: 11 8.683 2.134 0.122 0.569 0.900 0.600 CA 1.192 11 residues pruned to eliminate duplicates Z: 21 12.696 2.038 0.287 0.453 0.800 0.550 CB 1.420 21 residues pruned to eliminate duplicates Z: 6 5.390 1.701 0.459 0.670 1.000 0.800 CB 0.830 7 1.844 1.558 -0.159 0.539 0.833 0.500 C 0.664 ? Z: 15 28.740 2.308 0.528 0.618 1.000 0.857 CB 1.948 15 residues pruned to eliminate duplicates Z: 11 11.561 1.885 0.581 0.607 0.800 0.800 C 1.386 11 residues pruned to eliminate duplicates Z: 41 22.775 2.148 0.276 0.636 0.900 0.700 CA 1.284 41 residues pruned to eliminate duplicates Z: 25 20.683 2.081 0.582 0.878 0.875 0.750 CA 1.064 25 residues pruned to eliminate duplicates 6 1.773 1.559 -0.232 0.517 1.000 0.800 CB 0.651 ? Z: 8 11.891 2.005 0.438 0.900 1.000 1.000 CA 1.113 8 residues pruned to eliminate duplicates Z: 15 9.367 2.053 0.202 0.372 0.857 0.571 CA 1.356 15 residues pruned to eliminate duplicates Z: 21 23.516 2.174 0.439 0.855 1.000 0.800 CA 1.240 21 residues pruned to eliminate duplicates Z: 20 17.832 2.002 0.404 0.499 0.895 0.632 CB 1.629 20 residues pruned to eliminate duplicates Z: 15 10.704 2.166 0.169 0.460 0.857 0.643 CB 1.373 15 residues pruned to eliminate duplicates Z: 13 11.335 1.825 0.379 0.820 0.833 0.500 CA 1.182 14 residues pruned to eliminate duplicates Z: 7 6.171 1.994 0.350 0.404 0.833 0.833 CA 1.243 7 residues pruned to eliminate duplicates Z: 27 13.556 2.078 0.228 0.384 0.808 0.538 CA 1.459 27 residues pruned to eliminate duplicates Z: 29 13.555 2.153 0.193 0.353 0.786 0.643 CA 1.487 29 residues pruned to eliminate duplicates Z: 19 13.261 2.116 0.263 0.421 0.833 0.611 CB 1.524 19 residues pruned to eliminate duplicates Z: 31 13.310 1.995 0.209 0.355 0.867 0.533 CA 1.360 31 residues pruned to eliminate duplicates Z: 7 5.708 2.028 0.272 0.267 1.000 0.667 CA 1.178 7 residues pruned to eliminate duplicates Z: 18 20.396 2.330 0.097 0.899 0.941 0.647 CA 1.470 18 residues pruned to eliminate duplicates Z: 25 25.646 2.107 0.643 0.908 0.917 0.583 CA 1.172 25 residues pruned to eliminate duplicates 7 1.378 1.259 0.221 0.495 0.833 0.667 CB 0.442 ? Z: 15 15.408 2.287 -0.037 0.798 1.000 0.571 CA 1.441 15 residues pruned to eliminate duplicates Z: 20 13.210 2.055 0.043 0.823 0.947 0.737 CA 1.128 20 residues pruned to eliminate duplicates Z: 18 18.907 2.258 0.486 0.768 0.941 0.588 CA 1.145 18 residues pruned to eliminate duplicates Z: 12 24.103 2.261 1.060 0.899 0.818 0.364 CB 1.363 12 residues pruned to eliminate duplicates Z: 12 7.353 1.866 0.523 0.259 0.818 0.364 CA 1.256 12 residues pruned to eliminate duplicates Z: 6 3.926 1.495 0.262 0.402 1.000 0.400 CB 1.032 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.706 1.679 0.743 0.416 0.800 0.800 CA 0.772 6 residues pruned to eliminate duplicates Z: 8 7.636 1.954 0.529 0.494 0.857 0.571 CA 1.133 7 residues pruned to eliminate duplicates Z: 6 2.403 1.854 0.305 0.283 0.600 0.400 CB 0.945 6 residues pruned to eliminate duplicates Z: 7 7.542 2.067 0.258 0.578 1.000 0.667 CA 1.099 7 residues pruned to eliminate duplicates Z: 9 7.617 1.905 0.656 0.426 0.875 0.625 CB 1.054 8 residues pruned to eliminate duplicates 8 1.920 1.536 0.148 0.284 0.714 0.286 CB 0.734 ? Z: 9 4.560 1.878 0.247 0.189 0.750 0.375 CB 1.332 9 residues pruned to eliminate duplicates Z: 6 4.873 1.792 0.474 0.502 0.600 0.400 CB 1.372 6 residues pruned to eliminate duplicates Z: 7 7.861 1.742 0.401 0.570 1.000 0.500 CA 1.228 7 residues pruned to eliminate duplicates Z: 24 15.170 2.059 0.114 0.492 0.957 0.739 CB 1.454 25 residues pruned to eliminate duplicates Z: 6 5.756 1.930 0.139 0.359 1.000 0.600 CA 1.363 5 residues pruned to eliminate duplicates Z: 8 3.235 1.993 0.027 0.145 0.714 0.286 CA 1.296 8 residues pruned to eliminate duplicates Z: 20 14.569 2.070 0.211 0.474 0.947 0.684 CA 1.445 20 residues pruned to eliminate duplicates Z: 19 15.235 2.294 0.111 0.469 0.944 0.556 CA 1.540 19 residues pruned to eliminate duplicates Z: 22 14.888 2.165 0.246 0.400 0.905 0.524 CB 1.480 23 residues pruned to eliminate duplicates Z: 6 6.866 1.919 0.201 0.453 1.000 0.200 CA 1.399 6 residues pruned to eliminate duplicates Z: 13 14.959 2.305 0.254 0.554 1.000 0.583 CB 1.417 13 residues pruned to eliminate duplicates Z: 20 15.708 2.270 0.304 0.460 0.789 0.737 CA 1.607 20 residues pruned to eliminate duplicates Z: 67 33.137 2.224 0.347 0.537 0.909 0.636 CA 1.445 67 residues pruned to eliminate duplicates Z: 66 32.077 2.196 0.331 0.518 0.908 0.646 CA 1.472 66 residues pruned to eliminate duplicates Z: 34 18.197 2.183 0.409 0.348 0.818 0.576 CA 1.484 34 residues pruned to eliminate duplicates Z: 70 30.254 2.206 0.276 0.544 0.899 0.623 CA 1.379 70 residues pruned to eliminate duplicates Z: 67 28.997 2.196 0.291 0.508 0.879 0.576 CA 1.420 67 residues pruned to eliminate duplicates Z: 36 16.265 2.153 0.250 0.355 0.800 0.514 CA 1.494 36 residues pruned to eliminate duplicates Z: 20 18.475 2.307 0.276 0.497 0.895 0.684 CA 1.615 20 residues pruned to eliminate duplicates Z: 34 16.587 2.183 0.303 0.333 0.758 0.485 CA 1.607 34 residues pruned to eliminate duplicates Z: 29 13.507 2.220 0.157 0.301 0.821 0.500 CA 1.510 29 residues pruned to eliminate duplicates Z: 44 21.672 2.218 0.338 0.418 0.814 0.581 CA 1.491 44 residues pruned to eliminate duplicates Z: 67 31.943 2.173 0.332 0.550 0.879 0.606 CA 1.472 67 residues pruned to eliminate duplicates Z: 59 25.378 2.040 0.413 0.463 0.845 0.466 CB 1.421 19 residues pruned to eliminate duplicates Z: 6 3.489 1.588 0.124 0.462 0.800 0.600 CA 1.137 6 residues pruned to eliminate duplicates Z: 32 19.009 2.238 0.272 0.385 0.839 0.484 CB 1.615 32 residues pruned to eliminate duplicates Z: 19 17.020 2.301 0.235 0.470 0.889 0.722 CA 1.637 19 residues pruned to eliminate duplicates Z: 36 17.506 2.183 0.285 0.390 0.800 0.600 CA 1.481 36 residues pruned to eliminate duplicates Z: 34 17.355 2.218 0.212 0.389 0.848 0.545 CA 1.490 34 residues pruned to eliminate duplicates Z: 28 13.792 2.235 0.215 0.306 0.852 0.556 CA 1.424 28 residues pruned to eliminate duplicates Z: 29 16.215 2.143 0.304 0.348 0.929 0.536 CA 1.392 29 residues pruned to eliminate duplicates Z: 41 20.577 2.058 0.360 0.332 0.925 0.550 CA 1.511 41 residues pruned to eliminate duplicates Z: 29 14.008 2.204 0.210 0.289 0.857 0.464 CA 1.468 29 residues pruned to eliminate duplicates Z: 13 11.066 2.226 0.239 0.315 0.917 0.417 CA 1.550 13 residues pruned to eliminate duplicates Z: 35 18.467 2.096 0.255 0.390 0.912 0.529 CA 1.485 35 residues pruned to eliminate duplicates Z: 11 7.895 2.026 0.150 0.357 0.900 0.400 CB 1.388 11 residues pruned to eliminate duplicates Z: 16 6.754 1.910 0.283 0.235 0.733 0.400 CA 1.321 16 residues pruned to eliminate duplicates Z: 34 13.862 2.154 0.243 0.300 0.758 0.394 CA 1.488 34 residues pruned to eliminate duplicates Z: 19 11.533 1.983 0.163 0.491 0.833 0.556 CA 1.428 19 residues pruned to eliminate duplicates Z: 43 22.660 2.215 0.298 0.380 0.905 0.548 CA 1.527 43 residues pruned to eliminate duplicates Z: 66 28.022 2.179 0.297 0.506 0.892 0.631 CA 1.370 66 residues pruned to eliminate duplicates Z: 26 12.321 2.075 0.209 0.369 0.800 0.400 CA 1.413 26 residues pruned to eliminate duplicates Z: 39 25.725 2.157 0.370 0.637 0.921 0.658 CA 1.349 39 residues pruned to eliminate duplicates Z: 44 21.817 2.131 0.348 0.587 0.860 0.651 CA 1.239 44 residues pruned to eliminate duplicates Z: 20 11.428 2.141 0.288 0.386 0.789 0.316 CA 1.359 20 residues pruned to eliminate duplicates Z: 45 25.707 2.121 0.227 0.654 0.932 0.727 CA 1.385 45 residues pruned to eliminate duplicates Z: 42 17.772 2.109 0.282 0.499 0.878 0.585 CA 1.171 42 residues pruned to eliminate duplicates Z: 51 24.278 2.157 0.270 0.575 0.920 0.540 CA 1.267 51 residues pruned to eliminate duplicates Z: 30 16.506 2.163 0.224 0.558 0.897 0.690 CA 1.220 30 residues pruned to eliminate duplicates Z: 48 23.016 2.165 0.302 0.590 0.894 0.660 CA 1.223 48 residues pruned to eliminate duplicates Z: 33 22.186 2.214 0.173 0.732 0.969 0.688 CA 1.265 33 residues pruned to eliminate duplicates Z: 40 25.806 2.194 0.269 0.673 0.923 0.718 CA 1.371 40 residues pruned to eliminate duplicates Z: 28 23.056 2.232 0.178 0.746 0.963 0.741 CA 1.407 28 residues pruned to eliminate duplicates Z: 49 26.403 2.133 0.343 0.588 0.896 0.667 CA 1.365 49 residues pruned to eliminate duplicates Z: 27 14.664 2.088 0.208 0.486 0.846 0.500 CA 1.367 27 residues pruned to eliminate duplicates Z: 48 27.241 2.165 0.324 0.590 0.936 0.617 CA 1.359 48 residues pruned to eliminate duplicates Z: 39 26.197 2.220 0.334 0.695 0.921 0.711 CA 1.304 42 residues pruned to eliminate duplicates Z: 20 19.339 2.263 0.160 0.881 1.000 0.842 CA 1.224 20 residues pruned to eliminate duplicates Z: 26 14.706 2.118 0.134 0.603 0.920 0.560 CA 1.207 26 residues pruned to eliminate duplicates Z: 37 19.740 2.127 0.195 0.633 0.889 0.583 CA 1.285 37 residues pruned to eliminate duplicates Z: 46 20.674 2.094 0.175 0.536 0.844 0.578 CA 1.432 37 residues pruned to eliminate duplicates Z: 17 18.239 2.305 0.088 0.861 1.000 0.750 CA 1.336 17 residues pruned to eliminate duplicates Z: 63 26.302 2.240 0.176 0.492 0.887 0.597 CA 1.441 44 residues pruned to eliminate duplicates Z: 22 24.573 2.304 0.279 0.907 1.000 0.714 CA 1.294 22 residues pruned to eliminate duplicates Z: 63 28.349 2.227 0.261 0.493 0.855 0.565 CA 1.511 63 residues pruned to eliminate duplicates Z: 20 18.039 2.293 0.266 0.919 0.842 0.632 CA 1.193 20 residues pruned to eliminate duplicates Z: 33 19.240 2.173 0.321 0.712 0.844 0.594 CA 1.158 33 residues pruned to eliminate duplicates Z: 16 24.182 2.388 0.304 0.893 0.933 0.667 CA 1.542 16 residues pruned to eliminate duplicates Z: 23 28.681 2.277 0.587 0.923 0.864 0.591 CA 1.377 23 residues pruned to eliminate duplicates Z: 21 30.262 2.336 0.580 0.872 0.950 0.600 CA 1.406 21 residues pruned to eliminate duplicates Z: 23 25.922 2.212 0.499 0.879 0.864 0.500 CB 1.400 23 residues pruned to eliminate duplicates Z: 22 38.520 2.248 0.824 0.878 1.000 0.476 CB 1.488 22 residues pruned to eliminate duplicates Z: 22 25.343 2.274 0.473 0.896 0.857 0.286 CB 1.380 23 residues pruned to eliminate duplicates Z: 23 28.593 2.224 0.492 0.905 0.864 0.318 CA 1.514 21 residues pruned to eliminate duplicates Z: 21 30.153 2.336 0.568 0.901 0.850 0.550 CB 1.545 21 residues pruned to eliminate duplicates Z: 13 28.979 2.362 0.897 0.929 0.917 0.417 CB 1.425 13 residues pruned to eliminate duplicates Z: 27 23.763 2.112 0.649 0.763 0.808 0.308 CB 1.311 27 residues pruned to eliminate duplicates Z: 18 21.698 2.270 0.348 0.518 1.000 0.706 CA 1.689 18 residues pruned to eliminate duplicates Z: 19 20.829 2.280 0.423 0.415 0.944 0.444 CB 1.750 19 residues pruned to eliminate duplicates Z: 19 21.626 2.271 0.485 0.440 0.944 0.667 CA 1.704 19 residues pruned to eliminate duplicates Z: 20 22.697 2.167 0.488 0.478 0.895 0.737 CB 1.845 20 residues pruned to eliminate duplicates Z: 20 24.061 2.243 0.424 0.528 0.947 0.632 CB 1.774 20 residues pruned to eliminate duplicates Z: 10 7.406 2.173 0.142 0.292 0.889 0.556 CA 1.413 10 residues pruned to eliminate duplicates Z: 21 21.044 2.213 0.481 0.426 0.850 0.700 CB 1.824 21 residues pruned to eliminate duplicates Z: 19 28.398 2.270 0.537 0.544 1.000 0.722 CB 1.838 19 residues pruned to eliminate duplicates Z: 19 25.251 2.331 0.526 0.499 0.944 0.722 CB 1.774 19 residues pruned to eliminate duplicates Z: 12 16.124 2.125 0.575 0.560 0.818 0.727 CB 1.675 12 residues pruned to eliminate duplicates Z: 21 17.097 2.134 0.338 0.481 0.850 0.650 CB 1.606 21 residues pruned to eliminate duplicates Z: 20 22.829 2.159 0.520 0.461 0.895 0.632 CB 1.856 20 residues pruned to eliminate duplicates Z: 21 23.647 2.210 0.487 0.551 1.000 0.700 CB 1.532 21 residues pruned to eliminate duplicates Z: 18 21.990 2.128 0.474 0.533 0.882 0.588 CA 1.865 18 residues pruned to eliminate duplicates Z: 19 22.941 2.254 0.469 0.489 1.000 0.667 CB 1.651 19 residues pruned to eliminate duplicates Z: 20 12.621 2.108 0.393 0.389 0.737 0.526 CB 1.505 20 residues pruned to eliminate duplicates Z: 24 23.430 2.211 0.617 0.862 0.913 0.696 CA 1.099 24 residues pruned to eliminate duplicates Z: 24 26.732 2.228 0.655 0.891 0.957 0.826 CA 1.136 24 residues pruned to eliminate duplicates Z: 16 17.106 2.175 0.464 0.808 0.933 0.600 CB 1.136 16 residues pruned to eliminate duplicates Z: 23 26.889 2.154 0.734 0.728 1.000 0.455 CA 1.250 23 residues pruned to eliminate duplicates Z: 10 8.888 1.916 0.429 0.604 1.000 0.333 CA 0.981 10 residues pruned to eliminate duplicates Z: 25 34.982 2.165 0.794 0.880 0.958 0.417 CA 1.389 25 residues pruned to eliminate duplicates Z: 24 33.622 2.224 0.666 0.933 1.000 0.696 CA 1.320 24 residues pruned to eliminate duplicates Z: 25 31.591 2.198 0.757 0.932 0.958 0.750 CA 1.217 25 residues pruned to eliminate duplicates Z: 18 23.298 2.090 0.900 0.860 0.941 0.588 CA 1.112 18 residues pruned to eliminate duplicates Z: 25 27.976 2.147 0.752 0.874 0.875 0.417 CA 1.262 25 residues pruned to eliminate duplicates Z: 16 24.184 2.096 0.788 0.828 1.000 0.667 CA 1.255 16 residues pruned to eliminate duplicates Z: 24 29.051 2.155 0.792 0.949 0.913 0.348 CA 1.185 24 residues pruned to eliminate duplicates Z: 26 34.651 2.158 0.853 0.885 0.960 0.480 CA 1.304 26 residues pruned to eliminate duplicates Z: 24 24.722 2.229 0.730 0.898 0.783 0.217 CA 1.222 24 residues pruned to eliminate duplicates Z: 15 22.866 2.167 0.829 0.905 0.929 0.571 CA 1.182 15 residues pruned to eliminate duplicates Z: 16 23.905 2.083 0.878 0.916 1.000 0.667 CA 1.114 16 residues pruned to eliminate duplicates Z: 25 27.511 2.150 0.647 0.857 0.958 0.458 CA 1.220 25 residues pruned to eliminate duplicates Z: 26 34.106 2.097 0.881 0.861 1.000 0.480 CA 1.271 26 residues pruned to eliminate duplicates Z: 17 24.388 1.996 0.923 0.855 0.938 0.500 CA 1.251 15 residues pruned to eliminate duplicates Z: 25 35.651 2.177 0.956 0.918 1.000 0.500 CA 1.206 25 residues pruned to eliminate duplicates Z: 16 20.494 2.171 0.774 0.892 0.933 0.667 CA 1.057 16 residues pruned to eliminate duplicates Z: 16 24.711 2.098 0.893 0.895 0.933 0.533 CA 1.234 16 residues pruned to eliminate duplicates Z: 7 3.536 1.684 0.418 0.408 0.833 0.833 CB 0.799 4 residues pruned to eliminate duplicates 158 residues left after pruning, divided into chains as follows: A: 23 B: 7 C: 13 D: 22 E: 61 F: 6 G: 26 CC for partial structure against native data = 18.87 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.581, Connect. = 0.725 for dens.mod. cycle 1 = 0.300, Contrast = 0.621, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.751, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.760, Connect. = 0.770 for dens.mod. cycle 4 = 0.300, Contrast = 0.764, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.766, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.768, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.770, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.771, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.771, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1468 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 215 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 11.564 2.168 0.157 0.333 1.000 0.417 CB 1.598 B: 23 28.794 2.276 0.579 0.557 0.955 0.864 CB 1.693 13 residues pruned to eliminate duplicates C: 23 27.154 2.261 0.484 0.495 1.000 0.682 CB 1.734 23 residues pruned to eliminate duplicates D: 24 22.101 2.108 0.524 0.556 0.913 0.696 CB 1.488 23 residues pruned to eliminate duplicates E: 21 21.611 2.119 0.500 0.929 0.950 0.650 CA 1.120 F: 23 19.694 2.218 0.239 0.521 0.955 0.682 CB 1.568 24 residues pruned to eliminate duplicates G: 17 15.989 2.182 0.331 0.849 0.812 0.438 CA 1.255 17 residues pruned to eliminate duplicates H: 25 24.349 2.108 0.455 0.911 0.958 0.833 CA 1.198 I: 25 13.838 1.982 0.229 0.417 0.958 0.583 CB 1.320 J: 8 6.790 2.228 0.000 0.786 0.857 0.571 CA 1.045 8 residues pruned to eliminate duplicates K: 21 21.308 2.140 0.371 0.902 0.850 0.650 CB 1.363 20 residues pruned to eliminate duplicates L: 24 16.643 2.017 0.487 0.474 0.913 0.696 CB 1.302 24 residues pruned to eliminate duplicates M: 6 10.435 2.155 0.503 0.527 1.000 0.800 CB 1.403 N: 11 17.020 2.137 0.538 0.585 0.900 0.700 CA 1.678 11 residues pruned to eliminate duplicates O: 31 16.570 2.153 0.267 0.390 0.867 0.600 CB 1.439 P: 22 20.456 2.233 0.303 0.495 0.905 0.714 CB 1.703 22 residues pruned to eliminate duplicates Q: 8 6.602 1.724 0.183 0.554 1.000 0.714 CA 1.160 8 residues pruned to eliminate duplicates R: 15 8.423 2.009 0.335 0.335 0.786 0.500 CB 1.280 6 residues pruned to eliminate duplicates S: 23 27.929 2.293 0.456 0.554 1.000 0.682 CB 1.692 23 residues pruned to eliminate duplicates T: 24 22.413 2.097 0.563 0.935 1.000 0.870 CA 0.994 23 residues pruned to eliminate duplicates U: 7 11.874 2.050 0.510 0.585 0.833 0.833 CA 1.731 7 residues pruned to eliminate duplicates V: 62 25.787 2.143 0.331 0.436 0.836 0.459 CA 1.479 52 residues pruned to eliminate duplicates W: 21 22.639 2.123 0.648 0.909 0.900 0.600 CA 1.141 21 residues pruned to eliminate duplicates X: 6 3.696 1.730 0.021 0.688 0.800 0.800 C 0.984 Y: 34 16.916 2.105 0.200 0.390 0.879 0.485 CB 1.490 34 residues pruned to eliminate duplicates Z: 25 21.601 2.194 0.488 0.909 0.958 0.750 CA 1.000 25 residues pruned to eliminate duplicates Z: 25 25.061 2.132 0.599 0.861 0.917 0.708 CA 1.202 25 residues pruned to eliminate duplicates Z: 29 14.102 2.142 0.114 0.322 0.893 0.536 CB 1.522 29 residues pruned to eliminate duplicates Z: 18 24.779 2.170 0.614 0.896 0.941 0.529 CA 1.306 18 residues pruned to eliminate duplicates Z: 14 19.091 2.215 0.601 0.929 1.000 1.000 CA 1.045 13 residues pruned to eliminate duplicates Z: 20 21.720 2.008 0.449 0.898 1.000 0.842 CB 1.225 20 residues pruned to eliminate duplicates Z: 13 5.739 1.771 0.371 0.515 0.833 0.333 CB 0.807 Z: 23 18.995 2.067 0.226 0.919 1.000 0.818 CA 1.126 23 residues pruned to eliminate duplicates Z: 7 3.977 1.699 -0.002 0.413 0.833 0.333 CB 1.259 Z: 15 9.998 2.004 0.304 0.318 0.857 0.500 CA 1.458 15 residues pruned to eliminate duplicates Z: 23 25.729 2.205 0.440 0.551 0.955 0.727 CB 1.721 23 residues pruned to eliminate duplicates Z: 7 4.483 1.943 -0.044 0.379 0.833 0.333 CB 1.345 7 residues pruned to eliminate duplicates Z: 19 19.897 2.155 0.515 0.848 0.778 0.556 CA 1.370 19 residues pruned to eliminate duplicates Z: 18 26.463 2.087 0.839 0.882 1.000 0.706 CA 1.210 19 residues pruned to eliminate duplicates Z: 12 9.372 1.855 0.378 0.630 0.909 0.636 CA 1.077 11 residues pruned to eliminate duplicates Z: 23 26.396 2.263 0.457 0.568 0.909 0.682 CB 1.759 23 residues pruned to eliminate duplicates Z: 23 18.366 2.176 0.289 0.920 0.955 0.773 CA 1.030 23 residues pruned to eliminate duplicates Z: 11 3.867 1.516 0.184 0.345 0.800 0.400 CB 1.008 11 residues pruned to eliminate duplicates Z: 14 12.682 2.145 0.291 0.424 0.923 0.692 CA 1.490 14 residues pruned to eliminate duplicates Z: 21 21.977 1.967 0.518 0.889 1.000 0.800 CA 1.185 21 residues pruned to eliminate duplicates Z: 14 10.291 2.133 0.389 0.316 0.846 0.692 CA 1.395 14 residues pruned to eliminate duplicates Z: 17 16.982 2.041 0.256 0.909 1.000 0.875 CA 1.175 17 residues pruned to eliminate duplicates Z: 15 8.526 1.924 0.199 0.321 1.000 0.500 CB 1.203 15 residues pruned to eliminate duplicates Z: 10 10.097 1.804 0.474 0.696 0.889 0.556 CA 1.191 Z: 18 11.444 1.970 0.317 0.543 0.941 0.588 CA 1.089 18 residues pruned to eliminate duplicates Z: 8 4.785 1.810 0.277 0.271 0.714 0.429 N 1.422 10 residues pruned to eliminate duplicates Z: 18 20.254 2.149 0.442 0.881 1.000 0.765 CA 1.148 28 residues pruned to eliminate duplicates Z: 12 16.191 2.188 0.318 0.905 1.000 0.909 CA 1.205 12 residues pruned to eliminate duplicates Z: 19 7.422 1.972 0.232 0.282 0.778 0.444 CA 1.184 19 residues pruned to eliminate duplicates Z: 18 20.271 2.134 0.567 0.886 0.882 0.824 CA 1.202 18 residues pruned to eliminate duplicates Z: 18 22.402 2.079 0.696 0.890 1.000 0.824 CA 1.108 18 residues pruned to eliminate duplicates Z: 14 23.556 2.104 0.772 0.870 0.923 0.462 CA 1.385 14 residues pruned to eliminate duplicates Z: 26 16.167 2.078 0.312 0.427 0.920 0.640 CA 1.391 26 residues pruned to eliminate duplicates Z: 17 6.782 1.928 0.204 0.271 0.875 0.438 CA 1.083 17 residues pruned to eliminate duplicates Z: 26 27.436 2.154 0.614 0.903 0.920 0.560 CA 1.223 26 residues pruned to eliminate duplicates Z: 21 21.544 2.171 0.397 0.506 0.950 0.700 CA 1.662 21 residues pruned to eliminate duplicates Z: 8 10.146 1.767 0.553 0.636 1.000 0.571 CA 1.231 8 residues pruned to eliminate duplicates Z: 24 28.816 2.170 0.770 0.927 0.913 0.478 CA 1.201 24 residues pruned to eliminate duplicates Z: 16 28.265 2.103 0.890 0.862 1.000 0.333 CA 1.348 16 residues pruned to eliminate duplicates Z: 14 7.121 1.875 0.429 0.322 0.846 0.615 CB 1.059 14 residues pruned to eliminate duplicates Z: 23 14.237 2.087 0.122 0.425 0.864 0.500 CB 1.623 23 residues pruned to eliminate duplicates Z: 10 3.887 1.641 0.307 0.322 0.667 0.444 CA 1.102 Z: 12 14.809 2.025 0.381 0.856 0.909 0.818 CA 1.295 12 residues pruned to eliminate duplicates Z: 17 20.715 2.244 0.453 0.919 0.875 0.562 CA 1.279 17 residues pruned to eliminate duplicates Z: 6 10.753 2.153 0.762 0.668 0.800 0.800 CA 1.357 6 residues pruned to eliminate duplicates Z: 12 5.729 1.554 0.405 0.411 0.909 0.545 CB 0.955 17 residues pruned to eliminate duplicates Z: 9 6.139 1.999 0.287 0.429 1.000 0.625 CA 0.908 9 residues pruned to eliminate duplicates Z: 23 26.385 2.260 0.415 0.532 1.000 0.727 CB 1.705 23 residues pruned to eliminate duplicates Z: 7 4.662 1.829 -0.137 0.657 1.000 0.667 CB 1.042 7 residues pruned to eliminate duplicates Z: 12 16.230 2.240 0.483 0.646 0.909 0.636 CB 1.414 12 residues pruned to eliminate duplicates Z: 13 11.225 2.131 0.107 0.512 0.917 0.833 CA 1.480 13 residues pruned to eliminate duplicates Z: 28 15.496 2.048 0.358 0.392 0.889 0.593 CB 1.352 28 residues pruned to eliminate duplicates Z: 11 9.450 1.704 0.336 0.758 0.900 0.700 CB 1.159 10 residues pruned to eliminate duplicates Z: 22 27.130 2.241 0.572 0.521 1.000 0.619 CB 1.646 22 residues pruned to eliminate duplicates Z: 25 22.760 2.016 0.617 0.901 0.958 0.750 CA 1.061 25 residues pruned to eliminate duplicates Z: 9 10.390 1.968 0.382 0.532 0.875 0.750 CA 1.497 9 residues pruned to eliminate duplicates Z: 19 14.745 2.147 0.265 0.466 0.944 0.667 CA 1.402 19 residues pruned to eliminate duplicates Z: 6 6.853 2.002 0.985 0.810 0.800 0.800 CA 0.736 6 residues pruned to eliminate duplicates Z: 17 14.185 2.027 0.502 0.883 0.875 0.500 CA 0.963 17 residues pruned to eliminate duplicates Z: 11 5.948 1.967 0.027 0.434 0.800 0.600 CB 1.245 11 residues pruned to eliminate duplicates Z: 21 28.830 2.121 0.854 0.928 0.900 0.250 CB 1.276 21 residues pruned to eliminate duplicates Z: 13 11.112 1.873 0.410 0.493 0.833 0.500 CA 1.468 13 residues pruned to eliminate duplicates Z: 9 5.215 1.838 -0.151 0.590 1.000 0.750 CA 1.084 9 residues pruned to eliminate duplicates Z: 16 8.203 1.742 0.216 0.447 0.933 0.733 CB 1.131 6 residues pruned to eliminate duplicates Z: 10 9.084 2.088 0.175 0.882 0.778 0.667 CB 1.148 10 residues pruned to eliminate duplicates Z: 9 4.308 1.671 -0.169 0.496 0.875 0.500 CB 1.259 7 residues pruned to eliminate duplicates Z: 14 22.973 2.033 0.904 0.897 1.000 0.385 CB 1.178 14 residues pruned to eliminate duplicates Z: 28 26.670 2.075 0.493 0.910 1.000 0.889 CA 1.175 27 residues pruned to eliminate duplicates Z: 7 5.424 1.873 0.083 0.775 1.000 0.833 CB 0.856 7 residues pruned to eliminate duplicates Z: 9 11.160 1.683 0.771 0.826 1.000 0.625 CA 0.999 Z: 21 20.029 2.096 0.237 0.878 1.000 0.750 CB 1.254 21 residues pruned to eliminate duplicates Z: 8 8.822 1.920 0.314 0.580 1.000 0.714 CA 1.224 8 residues pruned to eliminate duplicates Z: 27 17.966 2.107 0.328 0.673 0.846 0.385 CA 1.268 27 residues pruned to eliminate duplicates Z: 14 22.072 2.036 0.782 0.867 1.000 0.538 CB 1.235 23 residues pruned to eliminate duplicates Z: 7 10.203 2.044 0.270 0.670 1.000 0.833 CB 1.372 7 residues pruned to eliminate duplicates Z: 27 26.233 2.060 0.503 0.905 0.962 0.538 CA 1.230 27 residues pruned to eliminate duplicates Z: 6 5.961 1.884 0.113 0.427 1.000 0.800 N 1.373 7 residues pruned to eliminate duplicates Z: 29 20.023 2.106 0.326 0.672 1.000 0.679 CA 1.157 29 residues pruned to eliminate duplicates Z: 17 22.920 2.324 0.537 0.472 1.000 0.750 CA 1.650 17 residues pruned to eliminate duplicates Z: 24 20.663 2.041 0.491 0.895 0.957 0.913 CA 1.062 24 residues pruned to eliminate duplicates Z: 9 5.162 1.746 0.395 0.484 0.875 0.750 CA 0.870 9 residues pruned to eliminate duplicates Z: 27 23.063 2.020 0.629 0.910 1.000 0.731 CA 0.975 27 residues pruned to eliminate duplicates Z: 9 4.881 1.774 0.216 0.501 0.875 0.750 CA 0.914 9 residues pruned to eliminate duplicates Z: 15 8.363 2.087 0.030 0.475 0.857 0.500 CB 1.244 15 residues pruned to eliminate duplicates Z: 6 2.944 1.560 -0.164 0.682 1.000 0.800 CB 0.854 Z: 9 4.201 2.060 -0.045 0.153 1.000 0.625 CA 1.157 9 residues pruned to eliminate duplicates Z: 11 14.785 1.921 0.466 0.640 0.900 0.800 CA 1.618 11 residues pruned to eliminate duplicates Z: 24 22.944 2.139 0.390 0.591 0.957 0.739 CB 1.542 24 residues pruned to eliminate duplicates Z: 49 21.278 2.133 0.248 0.427 0.896 0.479 CA 1.389 49 residues pruned to eliminate duplicates Z: 25 12.432 2.113 0.150 0.376 0.917 0.542 CA 1.301 25 residues pruned to eliminate duplicates Z: 6 4.327 1.850 0.116 0.324 0.800 0.400 N 1.422 6 residues pruned to eliminate duplicates Z: 7 10.173 1.780 1.028 0.789 1.000 0.833 CB 0.892 13 residues pruned to eliminate duplicates Z: 26 26.906 2.078 0.702 0.899 0.880 0.560 CA 1.236 26 residues pruned to eliminate duplicates Z: 20 22.839 2.113 0.769 0.927 0.895 0.474 CA 1.098 20 residues pruned to eliminate duplicates Z: 8 9.660 1.703 0.727 0.604 1.000 0.571 CA 1.125 7 residues pruned to eliminate duplicates 7 0.599 1.037 0.287 0.167 0.667 0.333 C 0.412 ? Z: 23 20.993 2.056 0.576 0.800 1.000 0.773 CA 1.063 23 residues pruned to eliminate duplicates Z: 7 3.507 1.909 -0.099 0.416 0.833 0.667 CA 1.092 7 residues pruned to eliminate duplicates Z: 14 14.076 2.036 0.491 0.541 0.846 0.538 CB 1.460 14 residues pruned to eliminate duplicates Z: 10 4.605 1.638 0.321 0.638 0.889 0.778 CB 0.701 10 residues pruned to eliminate duplicates Z: 26 29.164 2.169 0.614 0.907 0.960 0.600 CA 1.233 26 residues pruned to eliminate duplicates Z: 17 12.050 2.135 0.205 0.417 1.000 0.625 CB 1.277 17 residues pruned to eliminate duplicates Z: 7 7.130 1.843 0.419 0.748 1.000 0.833 CA 0.892 Z: 20 21.341 2.083 0.572 0.911 0.789 0.158 CB 1.343 27 residues pruned to eliminate duplicates Z: 17 14.306 2.034 0.130 0.845 0.875 0.812 CA 1.322 17 residues pruned to eliminate duplicates Z: 23 11.444 2.045 0.276 0.505 0.682 0.545 CA 1.364 23 residues pruned to eliminate duplicates Z: 9 4.065 1.648 0.080 0.426 0.875 0.375 CB 0.996 Z: 6 4.542 1.739 -0.280 0.660 1.000 0.600 CB 1.397 Using tripeptides from previous cycle as seeds Z: 6 5.107 1.516 1.033 0.296 1.000 0.600 CA 0.931 6 residues pruned to eliminate duplicates Z: 24 24.713 2.195 0.485 0.559 0.957 0.652 CB 1.561 24 residues pruned to eliminate duplicates Z: 23 27.376 2.278 0.408 0.568 1.000 0.727 CB 1.704 23 residues pruned to eliminate duplicates Z: 23 28.175 2.307 0.513 0.503 1.000 0.636 CB 1.717 23 residues pruned to eliminate duplicates Z: 25 24.003 2.139 0.531 0.544 0.917 0.792 CB 1.563 25 residues pruned to eliminate duplicates Z: 14 18.268 2.222 0.405 0.511 1.000 0.692 CA 1.606 14 residues pruned to eliminate duplicates Z: 13 17.208 2.231 0.424 0.541 0.917 0.833 CB 1.638 13 residues pruned to eliminate duplicates Z: 27 19.949 2.098 0.368 0.520 0.923 0.731 CB 1.448 27 residues pruned to eliminate duplicates Z: 23 26.202 2.258 0.503 0.546 0.955 0.818 CB 1.649 23 residues pruned to eliminate duplicates Z: 24 27.494 2.240 0.577 0.510 0.957 0.739 CB 1.681 24 residues pruned to eliminate duplicates Z: 23 28.507 2.291 0.544 0.565 0.955 0.773 CB 1.691 23 residues pruned to eliminate duplicates Z: 24 28.149 2.224 0.573 0.541 0.957 0.739 CB 1.685 24 residues pruned to eliminate duplicates Z: 23 21.766 2.187 0.455 0.516 0.909 0.727 CB 1.580 23 residues pruned to eliminate duplicates Z: 23 29.700 2.279 0.569 0.547 1.000 0.818 CB 1.692 23 residues pruned to eliminate duplicates Z: 23 25.004 2.221 0.600 0.491 0.909 0.682 CB 1.665 23 residues pruned to eliminate duplicates Z: 23 29.829 2.324 0.519 0.554 1.000 0.682 CB 1.710 23 residues pruned to eliminate duplicates Z: 24 24.940 2.196 0.456 0.492 1.000 0.696 CB 1.639 24 residues pruned to eliminate duplicates Z: 23 20.691 2.165 0.465 0.508 0.864 0.682 CA 1.598 23 residues pruned to eliminate duplicates Z: 24 27.361 2.207 0.513 0.550 0.957 0.739 CB 1.701 24 residues pruned to eliminate duplicates Z: 24 24.664 2.124 0.461 0.549 0.957 0.696 CB 1.651 24 residues pruned to eliminate duplicates Z: 8 5.508 1.910 0.416 0.389 0.714 0.429 CA 1.213 8 residues pruned to eliminate duplicates Z: 7 8.631 2.158 0.612 0.417 0.833 0.333 CA 1.326 7 residues pruned to eliminate duplicates Z: 14 6.551 1.568 0.658 0.309 0.769 0.615 CA 1.123 Z: 6 4.276 1.538 0.928 0.289 0.800 0.600 CA 1.021 6 residues pruned to eliminate duplicates Z: 8 5.089 1.853 0.389 0.418 0.714 0.429 CA 1.139 8 residues pruned to eliminate duplicates Z: 8 8.497 2.007 0.289 0.482 1.000 0.571 CA 1.264 9 residues pruned to eliminate duplicates Z: 6 3.435 1.331 0.762 0.404 1.000 0.800 CA 0.725 Z: 7 6.374 1.983 0.533 0.313 0.833 0.667 CA 1.262 7 residues pruned to eliminate duplicates Z: 14 12.426 2.037 0.478 0.382 0.923 0.462 CB 1.406 15 residues pruned to eliminate duplicates Z: 9 5.224 1.948 0.344 0.153 0.750 0.250 CB 1.441 9 residues pruned to eliminate duplicates Z: 9 7.201 1.811 0.173 0.512 1.000 0.500 CA 1.185 9 residues pruned to eliminate duplicates Z: 8 8.737 1.767 0.405 0.520 1.000 0.571 CB 1.304 8 residues pruned to eliminate duplicates Z: 6 8.694 1.985 0.410 0.461 1.000 0.400 CB 1.446 6 residues pruned to eliminate duplicates Z: 9 8.809 1.909 0.461 0.375 0.875 0.500 CA 1.459 9 residues pruned to eliminate duplicates Z: 7 11.878 2.141 0.579 0.468 1.000 0.500 CA 1.481 7 residues pruned to eliminate duplicates Z: 8 11.454 1.958 0.419 0.571 1.000 0.714 CA 1.455 8 residues pruned to eliminate duplicates Z: 8 7.817 2.067 0.423 0.453 0.714 0.429 CA 1.476 8 residues pruned to eliminate duplicates Z: 25 13.156 2.059 0.194 0.423 0.875 0.417 CA 1.353 25 residues pruned to eliminate duplicates Z: 24 15.374 2.120 0.230 0.414 0.913 0.565 CB 1.472 23 residues pruned to eliminate duplicates Z: 6 3.078 1.729 -0.101 0.447 1.000 0.600 CB 0.935 6 residues pruned to eliminate duplicates Z: 28 18.561 2.115 0.297 0.648 0.963 0.593 CA 1.178 29 residues pruned to eliminate duplicates Z: 6 3.113 1.928 0.681 0.430 0.400 0.200 CA 1.155 6 residues pruned to eliminate duplicates Z: 32 19.861 2.131 0.280 0.706 0.968 0.774 CA 1.120 32 residues pruned to eliminate duplicates Z: 50 17.682 2.127 0.134 0.457 0.837 0.551 CA 1.308 49 residues pruned to eliminate duplicates Z: 17 15.007 2.165 0.180 0.814 0.875 0.812 CA 1.278 17 residues pruned to eliminate duplicates Z: 26 18.254 2.150 0.199 0.626 0.920 0.480 CA 1.367 26 residues pruned to eliminate duplicates Z: 24 18.443 2.059 0.328 0.896 0.957 0.739 CA 1.053 24 residues pruned to eliminate duplicates Z: 21 14.171 2.082 0.209 0.543 0.850 0.450 CB 1.420 21 residues pruned to eliminate duplicates Z: 32 20.604 2.113 0.392 0.712 0.839 0.613 CA 1.237 32 residues pruned to eliminate duplicates Z: 19 20.259 2.161 0.434 0.851 0.944 0.667 CA 1.208 19 residues pruned to eliminate duplicates Z: 35 29.574 2.171 0.477 0.765 0.941 0.559 CA 1.329 35 residues pruned to eliminate duplicates Z: 19 23.986 2.228 0.485 0.917 0.944 0.556 CA 1.277 19 residues pruned to eliminate duplicates Z: 13 22.909 2.344 0.820 0.761 0.833 0.583 CA 1.476 13 residues pruned to eliminate duplicates Z: 17 22.362 2.252 0.466 0.896 0.875 0.500 CA 1.386 17 residues pruned to eliminate duplicates Z: 19 18.762 2.232 0.352 0.575 0.889 0.278 CA 1.534 19 residues pruned to eliminate duplicates Z: 62 23.573 2.138 0.255 0.451 0.820 0.459 CA 1.442 62 residues pruned to eliminate duplicates Z: 18 17.203 2.132 0.346 0.556 0.941 0.412 CA 1.463 18 residues pruned to eliminate duplicates Z: 51 23.003 2.182 0.256 0.419 0.860 0.480 CA 1.503 51 residues pruned to eliminate duplicates Z: 36 19.262 2.240 0.191 0.467 0.886 0.571 CA 1.425 36 residues pruned to eliminate duplicates Z: 19 10.140 2.149 0.267 0.506 0.722 0.333 CA 1.209 19 residues pruned to eliminate duplicates Z: 8 4.974 1.796 0.292 0.388 0.857 0.571 CB 1.064 8 residues pruned to eliminate duplicates Z: 35 17.231 2.107 0.307 0.375 0.853 0.559 CB 1.438 35 residues pruned to eliminate duplicates Z: 36 21.283 2.208 0.377 0.495 0.771 0.400 CB 1.541 36 residues pruned to eliminate duplicates Z: 34 19.121 2.152 0.255 0.393 0.909 0.636 CA 1.518 39 residues pruned to eliminate duplicates Z: 6 7.226 2.068 0.635 0.294 0.800 0.600 CA 1.504 6 residues pruned to eliminate duplicates Z: 33 19.656 2.176 0.213 0.397 0.906 0.531 CB 1.619 33 residues pruned to eliminate duplicates Z: 34 19.037 2.157 0.261 0.394 0.909 0.606 CB 1.500 34 residues pruned to eliminate duplicates Z: 32 17.740 2.119 0.276 0.368 0.903 0.548 CB 1.504 32 residues pruned to eliminate duplicates Z: 34 18.978 2.113 0.269 0.398 0.909 0.636 CB 1.509 34 residues pruned to eliminate duplicates Z: 21 15.905 2.201 0.161 0.489 0.900 0.700 CA 1.564 21 residues pruned to eliminate duplicates Z: 35 19.399 1.999 0.368 0.406 0.941 0.559 CA 1.427 35 residues pruned to eliminate duplicates Z: 33 14.474 2.154 0.192 0.347 0.781 0.531 CB 1.505 33 residues pruned to eliminate duplicates Z: 20 9.936 1.789 0.400 0.257 0.895 0.474 CA 1.344 20 residues pruned to eliminate duplicates Z: 22 12.242 1.947 0.245 0.389 0.905 0.476 CA 1.371 22 residues pruned to eliminate duplicates Z: 30 14.578 2.206 0.157 0.336 0.828 0.517 CB 1.532 30 residues pruned to eliminate duplicates Z: 18 7.367 2.049 0.232 0.217 0.824 0.412 CA 1.199 18 residues pruned to eliminate duplicates Z: 9 2.895 2.035 0.078 0.151 0.875 0.625 CA 0.819 9 residues pruned to eliminate duplicates Z: 15 10.483 2.109 0.271 0.290 0.929 0.429 CA 1.425 15 residues pruned to eliminate duplicates Z: 17 8.572 1.927 0.344 0.269 0.875 0.500 CA 1.229 17 residues pruned to eliminate duplicates Z: 16 7.402 2.028 0.293 0.272 0.800 0.467 CA 1.180 16 residues pruned to eliminate duplicates Z: 13 11.271 2.127 0.145 0.353 0.917 0.583 CA 1.707 13 residues pruned to eliminate duplicates Z: 15 10.640 2.051 0.403 0.302 0.929 0.357 CB 1.326 15 residues pruned to eliminate duplicates Z: 8 12.164 2.235 0.228 0.486 1.000 0.857 CB 1.699 8 residues pruned to eliminate duplicates Z: 35 18.207 2.149 0.317 0.365 0.853 0.647 CB 1.495 35 residues pruned to eliminate duplicates Z: 61 25.280 2.142 0.343 0.459 0.833 0.533 CA 1.420 63 residues pruned to eliminate duplicates Z: 8 12.302 1.957 0.557 0.838 0.857 0.714 CA 1.331 Z: 13 23.126 2.102 1.091 0.910 0.917 0.333 CB 1.175 21 residues pruned to eliminate duplicates Z: 17 14.386 1.948 0.720 0.609 0.750 0.312 CA 1.291 17 residues pruned to eliminate duplicates Z: 23 28.281 2.087 0.721 0.867 0.909 0.227 CB 1.351 23 residues pruned to eliminate duplicates Z: 13 10.459 1.999 0.342 0.574 0.917 0.250 CA 1.142 13 residues pruned to eliminate duplicates Z: 26 28.238 2.197 0.587 0.881 1.000 0.640 CA 1.173 26 residues pruned to eliminate duplicates Z: 29 25.583 2.101 0.473 0.826 0.964 0.536 CA 1.222 29 residues pruned to eliminate duplicates Z: 27 32.159 2.135 0.613 0.904 1.000 0.577 CA 1.305 28 residues pruned to eliminate duplicates Z: 25 25.850 2.170 0.483 0.860 1.000 0.625 CA 1.206 25 residues pruned to eliminate duplicates Z: 28 25.201 2.095 0.492 0.839 0.963 0.593 CA 1.204 27 residues pruned to eliminate duplicates Z: 27 23.144 2.107 0.257 0.906 1.000 0.692 CA 1.219 27 residues pruned to eliminate duplicates Z: 28 24.898 2.059 0.449 0.827 1.000 0.704 CA 1.210 28 residues pruned to eliminate duplicates Z: 26 24.918 2.147 0.429 0.909 0.920 0.680 CA 1.253 26 residues pruned to eliminate duplicates Z: 27 28.832 2.130 0.674 0.876 0.962 0.577 CA 1.199 27 residues pruned to eliminate duplicates Z: 26 27.361 2.163 0.476 0.888 0.960 0.720 CA 1.287 26 residues pruned to eliminate duplicates Z: 27 27.056 2.162 0.522 0.852 0.885 0.538 CA 1.348 27 residues pruned to eliminate duplicates Z: 27 28.301 2.140 0.520 0.851 1.000 0.615 CA 1.264 27 residues pruned to eliminate duplicates Z: 26 26.403 2.187 0.594 0.885 0.920 0.560 CA 1.189 26 residues pruned to eliminate duplicates Z: 28 26.763 2.093 0.657 0.836 0.926 0.593 CA 1.200 28 residues pruned to eliminate duplicates Z: 27 28.103 2.148 0.632 0.858 0.962 0.538 CA 1.204 27 residues pruned to eliminate duplicates Z: 16 29.578 2.158 0.925 0.886 1.000 0.467 CA 1.326 16 residues pruned to eliminate duplicates Z: 28 31.126 2.103 0.817 0.823 0.889 0.481 CA 1.333 28 residues pruned to eliminate duplicates Z: 26 27.354 2.163 0.495 0.871 0.920 0.440 CA 1.341 26 residues pruned to eliminate duplicates Z: 14 12.650 1.880 0.291 0.738 0.846 0.385 CA 1.380 14 residues pruned to eliminate duplicates Z: 20 28.027 2.060 0.971 0.844 0.947 0.579 CA 1.243 20 residues pruned to eliminate duplicates Z: 28 32.670 2.122 0.757 0.864 0.963 0.444 CA 1.284 28 residues pruned to eliminate duplicates Z: 27 27.065 2.099 0.697 0.874 0.962 0.577 CA 1.128 27 residues pruned to eliminate duplicates Z: 28 34.038 2.098 0.836 0.864 0.963 0.407 CA 1.294 28 residues pruned to eliminate duplicates 154 residues left after pruning, divided into chains as follows: A: 23 B: 7 C: 13 D: 23 E: 15 F: 45 G: 28 CC for partial structure against native data = 17.59 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.591, Connect. = 0.723 for dens.mod. cycle 1 = 0.300, Contrast = 0.633, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.760, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.771, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.777, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.780, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.782, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.783, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.784, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.784, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1463 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 210 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 31.468 2.260 0.663 0.577 1.000 0.727 CB 1.657 B: 24 20.781 2.114 0.547 0.423 0.913 0.565 CB 1.573 24 residues pruned to eliminate duplicates C: 12 19.267 2.289 0.463 0.587 1.000 0.818 CB 1.595 12 residues pruned to eliminate duplicates D: 24 20.727 2.173 0.349 0.491 0.957 0.696 CB 1.555 23 residues pruned to eliminate duplicates E: 23 14.289 2.177 0.187 0.407 0.864 0.636 CB 1.506 F: 6 11.473 2.104 0.501 0.782 1.000 1.000 CA 1.267 G: 13 10.104 2.106 0.273 0.324 0.917 0.500 CB 1.442 H: 16 15.182 2.042 0.471 0.873 0.800 0.467 CA 1.188 I: 12 17.589 2.081 0.515 0.623 0.818 0.727 CA 1.832 12 residues pruned to eliminate duplicates J: 18 8.763 1.833 0.247 0.367 0.824 0.529 CA 1.302 6 residues pruned to eliminate duplicates K: 16 18.379 2.135 0.700 0.875 0.933 0.667 CA 1.018 L: 25 19.330 1.963 0.509 0.479 0.875 0.542 CB 1.555 26 residues pruned to eliminate duplicates M: 15 15.802 1.789 0.688 0.888 1.000 0.643 CA 1.008 12 residues pruned to eliminate duplicates N: 15 21.005 2.155 0.553 0.910 0.857 0.714 CA 1.388 19 residues pruned to eliminate duplicates O: 24 14.835 2.094 0.212 0.416 0.957 0.652 CB 1.391 17 residues pruned to eliminate duplicates P: 27 18.963 2.247 0.232 0.370 0.923 0.500 CA 1.673 23 residues pruned to eliminate duplicates Q: 36 16.663 2.073 0.237 0.361 0.886 0.600 CA 1.441 29 residues pruned to eliminate duplicates R: 14 11.015 2.072 0.256 0.389 0.923 0.769 CA 1.431 13 residues pruned to eliminate duplicates S: 34 19.093 2.176 0.196 0.417 0.879 0.545 CB 1.585 34 residues pruned to eliminate duplicates T: 7 8.354 1.826 0.542 0.596 0.833 0.667 CA 1.326 7 residues pruned to eliminate duplicates U: 24 21.533 2.171 0.389 0.480 0.957 0.565 CB 1.589 24 residues pruned to eliminate duplicates V: 6 12.187 2.390 0.361 0.831 1.000 0.600 CA 1.259 W: 27 28.799 2.179 0.606 0.909 0.962 0.731 CA 1.191 23 residues pruned to eliminate duplicates X: 12 13.164 2.236 0.136 0.597 0.818 0.727 CB 1.741 12 residues pruned to eliminate duplicates Y: 9 5.129 1.880 0.436 0.324 0.625 0.500 CA 1.304 9 residues pruned to eliminate duplicates Z: 18 16.558 1.880 0.441 0.869 1.000 0.706 CA 1.083 16 residues pruned to eliminate duplicates Z: 34 20.919 2.124 0.398 0.525 0.848 0.455 CB 1.411 32 residues pruned to eliminate duplicates Z: 25 23.758 2.151 0.441 0.533 1.000 0.708 CB 1.515 25 residues pruned to eliminate duplicates Z: 18 18.596 1.983 0.278 0.869 1.000 0.824 CA 1.300 18 residues pruned to eliminate duplicates Z: 25 27.070 2.199 0.431 0.906 1.000 0.500 CA 1.248 25 residues pruned to eliminate duplicates Z: 23 19.887 2.103 0.311 0.604 1.000 0.636 CB 1.393 23 residues pruned to eliminate duplicates Z: 17 17.635 2.088 0.351 0.536 0.938 0.625 CA 1.609 17 residues pruned to eliminate duplicates Z: 13 15.316 2.193 0.431 0.450 1.000 0.750 CB 1.483 13 residues pruned to eliminate duplicates Z: 7 4.470 1.927 0.045 0.544 0.833 0.833 CB 1.040 Z: 36 17.972 2.113 0.241 0.411 0.829 0.600 CB 1.535 36 residues pruned to eliminate duplicates Z: 26 29.558 2.202 0.730 0.891 0.880 0.640 CA 1.268 26 residues pruned to eliminate duplicates Z: 24 21.903 2.184 0.688 0.921 0.913 0.522 CA 0.955 24 residues pruned to eliminate duplicates Z: 6 3.393 1.817 0.093 0.373 0.600 0.400 O 1.458 Z: 10 23.611 2.305 0.384 0.753 1.000 0.889 CB 1.970 10 residues pruned to eliminate duplicates Z: 24 28.580 2.188 0.506 0.569 1.000 0.826 CB 1.692 24 residues pruned to eliminate duplicates Z: 8 4.268 1.662 0.287 0.436 0.857 0.571 CA 0.940 8 residues pruned to eliminate duplicates Z: 9 10.837 1.950 0.222 0.545 1.000 0.625 CA 1.539 9 residues pruned to eliminate duplicates Z: 12 14.698 2.001 0.633 0.519 0.818 0.727 CB 1.627 12 residues pruned to eliminate duplicates Z: 18 20.140 2.062 0.546 0.848 0.941 0.588 CA 1.208 18 residues pruned to eliminate duplicates Z: 7 6.548 2.249 0.304 0.854 1.000 0.667 CA 0.673 7 residues pruned to eliminate duplicates 6 0.579 1.538 0.144 0.299 0.800 0.800 CB 0.230 ? Z: 24 27.764 1.945 0.918 0.821 0.870 0.522 CA 1.351 24 residues pruned to eliminate duplicates Z: 35 16.574 2.048 0.399 0.345 0.853 0.471 CB 1.377 35 residues pruned to eliminate duplicates Z: 8 9.679 2.021 0.503 0.489 1.000 0.286 CB 1.219 8 residues pruned to eliminate duplicates Z: 35 12.861 1.940 0.305 0.313 0.853 0.529 CB 1.256 35 residues pruned to eliminate duplicates Z: 15 12.421 2.113 0.345 0.316 1.000 0.357 CA 1.431 15 residues pruned to eliminate duplicates Z: 18 14.000 2.144 0.220 0.507 0.882 0.706 CB 1.462 18 residues pruned to eliminate duplicates Z: 9 8.700 1.920 0.435 0.566 0.875 0.875 CA 1.197 Z: 6 2.870 1.608 -0.037 0.296 1.000 0.600 CB 1.042 Z: 12 15.184 2.213 0.379 0.607 1.000 0.818 CB 1.355 12 residues pruned to eliminate duplicates Z: 27 34.374 2.190 0.882 0.890 0.962 0.538 CA 1.224 27 residues pruned to eliminate duplicates Z: 13 12.758 2.159 0.346 0.536 0.833 0.583 CA 1.468 13 residues pruned to eliminate duplicates Z: 23 9.931 2.005 -0.017 0.396 0.864 0.636 CA 1.389 23 residues pruned to eliminate duplicates Z: 16 16.949 2.132 0.496 0.926 1.000 0.867 CA 0.962 16 residues pruned to eliminate duplicates Z: 24 24.294 2.005 0.699 0.775 0.957 0.348 CA 1.219 24 residues pruned to eliminate duplicates Z: 18 24.572 2.044 0.846 0.827 0.941 0.471 CA 1.265 18 residues pruned to eliminate duplicates Z: 8 4.412 1.542 0.108 0.591 0.857 0.714 N 1.044 8 residues pruned to eliminate duplicates Z: 27 17.157 2.122 0.227 0.381 0.923 0.538 CA 1.589 27 residues pruned to eliminate duplicates Z: 35 17.036 2.082 0.322 0.359 0.853 0.588 CB 1.449 35 residues pruned to eliminate duplicates Z: 23 11.905 2.000 0.162 0.402 0.864 0.364 CB 1.402 23 residues pruned to eliminate duplicates Z: 6 6.747 1.988 0.068 0.781 1.000 0.800 CB 1.109 6 residues pruned to eliminate duplicates Z: 14 9.343 2.015 0.192 0.566 0.923 0.385 CA 1.096 6 residues pruned to eliminate duplicates Z: 9 8.616 2.027 0.343 0.590 0.750 0.500 CA 1.369 9 residues pruned to eliminate duplicates Z: 27 30.451 2.106 0.523 0.903 1.000 0.731 CA 1.326 27 residues pruned to eliminate duplicates Z: 6 7.757 1.857 0.088 0.701 1.000 0.800 CA 1.429 6 residues pruned to eliminate duplicates Z: 16 12.405 2.014 0.141 0.580 0.933 0.467 CB 1.383 15 residues pruned to eliminate duplicates Z: 6 5.866 1.591 0.295 0.599 1.000 0.800 C 1.159 Z: 6 10.991 1.981 0.597 0.749 1.000 0.800 N 1.244 6 residues pruned to eliminate duplicates Z: 24 24.284 2.190 0.477 0.543 0.957 0.739 CB 1.570 24 residues pruned to eliminate duplicates Z: 13 14.121 2.115 0.713 0.421 0.917 0.417 CB 1.333 13 residues pruned to eliminate duplicates Z: 34 18.225 2.133 0.169 0.412 0.909 0.576 CB 1.534 29 residues pruned to eliminate duplicates Z: 13 13.800 2.172 0.301 0.555 0.917 0.583 CA 1.458 13 residues pruned to eliminate duplicates Z: 12 14.093 1.947 0.243 0.615 0.909 0.818 CB 1.732 12 residues pruned to eliminate duplicates Z: 18 17.864 2.041 0.539 0.867 0.824 0.588 CB 1.225 18 residues pruned to eliminate duplicates Z: 23 26.187 2.250 0.394 0.547 1.000 0.818 CB 1.700 23 residues pruned to eliminate duplicates Z: 12 9.856 1.819 0.275 0.507 0.909 0.545 CA 1.399 12 residues pruned to eliminate duplicates Z: 17 11.860 1.940 0.452 0.541 0.812 0.500 CA 1.244 17 residues pruned to eliminate duplicates Z: 11 20.676 2.068 0.531 0.694 1.000 0.700 CB 1.731 11 residues pruned to eliminate duplicates Z: 8 8.823 1.672 0.516 0.522 1.000 0.429 N 1.287 8 residues pruned to eliminate duplicates Z: 23 11.773 2.056 0.123 0.402 0.818 0.500 CA 1.474 24 residues pruned to eliminate duplicates Z: 23 25.625 2.275 0.705 0.911 0.909 0.273 CA 1.097 23 residues pruned to eliminate duplicates Z: 15 8.682 2.029 0.116 0.340 0.857 0.429 CA 1.423 15 residues pruned to eliminate duplicates Z: 6 7.858 1.945 0.394 0.441 1.000 0.800 CB 1.378 6 residues pruned to eliminate duplicates Z: 18 21.710 2.055 0.801 0.809 0.824 0.294 CA 1.320 18 residues pruned to eliminate duplicates Z: 24 22.468 2.221 0.451 0.905 1.000 0.652 CA 1.035 24 residues pruned to eliminate duplicates Z: 18 25.162 2.058 0.859 0.848 0.882 0.529 CA 1.341 18 residues pruned to eliminate duplicates Z: 8 7.928 2.022 0.448 0.438 0.857 0.571 CA 1.273 8 residues pruned to eliminate duplicates Z: 7 3.012 1.283 0.319 0.395 1.000 0.667 C 0.813 Z: 17 16.070 1.971 0.337 0.897 0.938 0.812 CA 1.164 17 residues pruned to eliminate duplicates Z: 6 4.343 1.682 -0.116 0.599 1.000 0.400 CB 1.189 Z: 20 17.211 2.010 0.443 0.548 0.947 0.632 CB 1.371 20 residues pruned to eliminate duplicates Z: 6 5.460 1.709 0.306 0.464 0.800 0.800 N 1.418 Z: 8 7.145 1.817 0.508 0.541 1.000 0.714 CA 0.947 8 residues pruned to eliminate duplicates Z: 7 4.333 1.731 -0.176 0.668 1.000 0.833 N 1.063 7 residues pruned to eliminate duplicates Z: 24 11.715 2.013 0.045 0.495 0.870 0.565 CB 1.342 24 residues pruned to eliminate duplicates Z: 7 4.145 1.915 0.029 0.233 0.833 0.500 CA 1.407 7 residues pruned to eliminate duplicates Z: 24 12.090 1.981 0.183 0.447 0.783 0.565 CB 1.452 24 residues pruned to eliminate duplicates Z: 12 18.616 1.941 0.767 0.908 0.818 0.182 CA 1.421 12 residues pruned to eliminate duplicates Z: 13 8.419 1.923 0.148 0.359 0.833 0.583 CB 1.539 13 residues pruned to eliminate duplicates Z: 22 23.967 2.210 0.846 0.930 0.952 0.857 CA 0.941 22 residues pruned to eliminate duplicates Z: 7 8.052 2.017 0.350 0.859 1.000 0.833 CA 0.888 Z: 7 8.890 1.759 0.604 0.664 1.000 0.500 CB 1.105 7 residues pruned to eliminate duplicates Z: 8 5.378 1.731 0.054 0.549 0.857 0.571 CB 1.240 5 residues pruned to eliminate duplicates Z: 15 16.030 2.051 0.408 0.851 0.857 0.714 CB 1.281 15 residues pruned to eliminate duplicates Z: 23 16.562 2.094 0.285 0.927 0.955 0.818 CA 0.963 23 residues pruned to eliminate duplicates Z: 16 9.956 1.948 0.252 0.485 0.933 0.733 CB 1.146 16 residues pruned to eliminate duplicates Z: 8 7.948 1.915 0.639 0.449 0.857 0.714 CA 1.176 8 residues pruned to eliminate duplicates Z: 9 5.781 1.661 0.709 0.401 0.875 0.500 CA 0.913 9 residues pruned to eliminate duplicates Z: 24 12.180 1.981 0.084 0.458 0.957 0.565 CB 1.291 22 residues pruned to eliminate duplicates Z: 8 3.279 1.813 0.105 0.474 0.714 0.714 CB 0.889 8 residues pruned to eliminate duplicates Z: 28 24.161 2.036 0.740 0.818 0.963 0.778 CA 1.034 28 residues pruned to eliminate duplicates Z: 18 14.692 2.020 0.452 0.878 0.882 0.765 CA 0.999 18 residues pruned to eliminate duplicates Z: 6 3.299 1.411 0.261 0.335 1.000 0.400 CB 0.993 6 residues pruned to eliminate duplicates Z: 11 15.853 2.046 0.802 0.550 1.000 0.600 CA 1.294 11 residues pruned to eliminate duplicates Z: 16 18.216 2.119 0.718 0.904 0.867 0.600 CA 1.062 16 residues pruned to eliminate duplicates Z: 14 9.138 1.973 0.320 0.444 0.846 0.462 CA 1.219 14 residues pruned to eliminate duplicates Z: 10 7.717 1.929 0.222 0.407 0.889 0.556 CA 1.354 10 residues pruned to eliminate duplicates Z: 10 7.204 1.753 0.492 0.434 0.889 0.444 CB 1.107 10 residues pruned to eliminate duplicates Z: 11 11.350 2.007 0.522 0.607 1.000 0.400 CA 1.062 21 residues pruned to eliminate duplicates Z: 12 5.708 1.802 0.174 0.362 0.818 0.636 CB 1.154 12 residues pruned to eliminate duplicates Z: 9 5.116 1.412 0.523 0.470 0.875 0.750 N 0.991 Using tripeptides from previous cycle as seeds Z: 12 17.585 2.297 0.347 0.555 1.000 0.818 CB 1.624 12 residues pruned to eliminate duplicates Z: 25 23.257 2.141 0.540 0.498 0.917 0.625 CB 1.574 25 residues pruned to eliminate duplicates Z: 26 23.781 2.191 0.572 0.489 0.840 0.680 CB 1.662 26 residues pruned to eliminate duplicates Z: 13 15.995 2.275 0.419 0.521 0.917 0.833 CA 1.529 13 residues pruned to eliminate duplicates Z: 14 11.783 2.055 0.392 0.389 0.923 0.692 CB 1.393 14 residues pruned to eliminate duplicates Z: 23 29.576 2.271 0.541 0.524 1.000 0.636 CB 1.759 23 residues pruned to eliminate duplicates Z: 13 15.395 2.148 0.414 0.478 1.000 0.583 CB 1.496 13 residues pruned to eliminate duplicates Z: 24 27.947 2.213 0.602 0.558 0.913 0.609 CB 1.701 24 residues pruned to eliminate duplicates Z: 22 25.448 2.254 0.439 0.509 1.000 0.667 CA 1.698 22 residues pruned to eliminate duplicates Z: 24 25.101 2.203 0.458 0.498 0.957 0.565 CA 1.706 24 residues pruned to eliminate duplicates Z: 24 27.163 2.188 0.538 0.552 1.000 0.652 CB 1.600 24 residues pruned to eliminate duplicates Z: 23 25.654 2.294 0.441 0.494 0.955 0.591 CA 1.744 23 residues pruned to eliminate duplicates Z: 6 3.202 1.719 0.493 0.353 0.800 0.600 CA 0.818 6 residues pruned to eliminate duplicates Z: 15 31.753 2.367 0.568 0.695 1.000 0.929 CB 1.914 15 residues pruned to eliminate duplicates Z: 6 4.658 1.563 0.433 0.355 1.000 0.600 CA 1.089 6 residues pruned to eliminate duplicates Z: 25 23.639 2.134 0.505 0.520 0.958 0.625 CB 1.537 25 residues pruned to eliminate duplicates Z: 13 21.813 2.329 0.300 0.611 1.000 0.750 CB 1.872 13 residues pruned to eliminate duplicates Z: 6 3.099 1.911 0.214 0.377 0.800 0.400 CA 0.851 6 residues pruned to eliminate duplicates Z: 9 8.469 1.901 0.655 0.454 0.875 0.500 CA 1.140 8 residues pruned to eliminate duplicates Z: 7 5.324 1.416 0.698 0.419 0.833 0.667 CA 1.180 7 residues pruned to eliminate duplicates Z: 13 13.185 2.170 0.463 0.419 0.917 0.500 CA 1.422 14 residues pruned to eliminate duplicates Z: 7 2.151 1.961 0.172 0.083 0.500 0.167 CB 1.310 7 residues pruned to eliminate duplicates Z: 15 10.224 1.963 0.370 0.300 0.857 0.429 CA 1.481 15 residues pruned to eliminate duplicates Z: 8 6.331 1.848 0.371 0.448 0.714 0.429 CA 1.394 7 residues pruned to eliminate duplicates Z: 7 9.993 2.031 0.412 0.600 1.000 0.500 CA 1.293 7 residues pruned to eliminate duplicates Z: 11 6.280 1.964 -0.010 0.515 1.000 0.700 CA 1.006 9 residues pruned to eliminate duplicates Z: 6 2.725 1.811 0.246 0.485 1.000 0.200 CA 0.548 6 residues pruned to eliminate duplicates Z: 17 11.366 2.064 0.159 0.575 0.938 0.500 CA 1.179 17 residues pruned to eliminate duplicates Z: 8 5.516 1.872 0.194 0.680 0.857 0.000 CB 0.923 8 residues pruned to eliminate duplicates Z: 20 8.789 1.889 0.267 0.514 0.684 0.316 CA 1.214 20 residues pruned to eliminate duplicates Z: 19 10.850 1.904 0.152 0.540 0.833 0.444 CA 1.345 18 residues pruned to eliminate duplicates Z: 6 3.981 2.114 -0.280 0.752 0.600 0.000 CB 1.556 6 residues pruned to eliminate duplicates Z: 14 19.536 1.993 0.786 0.916 1.000 0.615 CA 1.075 14 residues pruned to eliminate duplicates Z: 32 19.563 1.952 0.607 0.595 0.903 0.548 CA 1.133 29 residues pruned to eliminate duplicates Z: 15 16.766 1.977 0.612 0.928 0.929 0.214 CA 1.061 15 residues pruned to eliminate duplicates Z: 14 10.898 2.076 0.383 0.452 0.923 0.231 CA 1.198 14 residues pruned to eliminate duplicates Z: 48 21.265 2.146 0.303 0.386 0.894 0.489 CA 1.401 48 residues pruned to eliminate duplicates Z: 31 21.809 2.187 0.347 0.479 0.933 0.433 CA 1.479 31 residues pruned to eliminate duplicates Z: 18 9.860 2.040 0.307 0.454 0.765 0.412 CA 1.229 18 residues pruned to eliminate duplicates Z: 48 20.690 2.107 0.337 0.393 0.894 0.468 CA 1.342 48 residues pruned to eliminate duplicates Z: 47 20.645 2.122 0.329 0.339 0.870 0.391 CB 1.479 47 residues pruned to eliminate duplicates Z: 55 24.576 2.108 0.312 0.446 0.889 0.407 CA 1.439 55 residues pruned to eliminate duplicates Z: 35 19.674 2.095 0.386 0.458 0.853 0.441 CA 1.422 35 residues pruned to eliminate duplicates Z: 34 21.384 2.132 0.379 0.497 0.879 0.545 CB 1.445 34 residues pruned to eliminate duplicates Z: 34 19.029 2.213 0.326 0.358 0.848 0.485 CA 1.550 34 residues pruned to eliminate duplicates Z: 49 23.998 2.154 0.290 0.507 0.875 0.458 CA 1.415 49 residues pruned to eliminate duplicates Z: 19 19.029 2.226 0.432 0.473 0.889 0.667 CB 1.627 19 residues pruned to eliminate duplicates Z: 18 14.388 2.264 0.164 0.424 0.882 0.647 CA 1.625 18 residues pruned to eliminate duplicates Z: 35 17.915 2.130 0.198 0.355 0.882 0.471 CA 1.597 35 residues pruned to eliminate duplicates Z: 38 18.335 2.118 0.362 0.414 0.784 0.459 CA 1.458 38 residues pruned to eliminate duplicates Z: 28 10.926 2.190 0.089 0.259 0.778 0.556 CA 1.494 28 residues pruned to eliminate duplicates Z: 36 18.275 2.160 0.224 0.347 0.857 0.371 CB 1.610 36 residues pruned to eliminate duplicates Z: 38 14.141 2.016 0.258 0.334 0.811 0.432 CB 1.356 38 residues pruned to eliminate duplicates Z: 37 18.132 2.007 0.351 0.355 0.889 0.444 CB 1.467 29 residues pruned to eliminate duplicates Z: 7 4.498 1.621 0.447 0.502 1.000 0.333 CA 0.781 7 residues pruned to eliminate duplicates Z: 46 21.054 2.121 0.357 0.341 0.867 0.400 CA 1.496 46 residues pruned to eliminate duplicates Z: 15 10.881 2.088 0.223 0.298 0.857 0.214 CB 1.665 15 residues pruned to eliminate duplicates Z: 14 13.431 2.198 0.379 0.236 1.000 0.462 CA 1.668 14 residues pruned to eliminate duplicates Z: 15 10.877 2.100 0.219 0.337 0.929 0.357 CA 1.461 15 residues pruned to eliminate duplicates Z: 13 12.809 2.244 0.265 0.262 1.000 0.500 CB 1.708 13 residues pruned to eliminate duplicates Z: 15 12.310 2.089 0.395 0.270 0.857 0.429 CB 1.710 15 residues pruned to eliminate duplicates Z: 16 13.553 2.115 0.378 0.324 0.933 0.267 CB 1.561 16 residues pruned to eliminate duplicates Z: 8 7.720 1.896 0.239 0.484 1.000 0.571 CB 1.263 8 residues pruned to eliminate duplicates Z: 7 11.835 2.025 0.303 0.616 1.000 0.833 CA 1.641 7 residues pruned to eliminate duplicates Z: 15 12.782 2.136 0.517 0.279 0.929 0.357 CA 1.457 15 residues pruned to eliminate duplicates Z: 11 12.584 2.037 0.687 0.390 0.800 0.400 CB 1.627 11 residues pruned to eliminate duplicates Z: 29 29.837 2.091 0.682 0.871 1.000 0.679 CA 1.170 29 residues pruned to eliminate duplicates Z: 12 9.542 2.044 0.309 0.547 0.909 0.455 CA 1.130 12 residues pruned to eliminate duplicates Z: 29 26.125 2.140 0.524 0.801 0.964 0.643 CA 1.207 29 residues pruned to eliminate duplicates Z: 27 25.990 2.175 0.557 0.855 1.000 0.538 CA 1.111 29 residues pruned to eliminate duplicates Z: 27 25.162 2.180 0.562 0.864 0.923 0.423 CA 1.151 27 residues pruned to eliminate duplicates Z: 12 9.200 2.000 0.503 0.557 0.818 0.455 CA 1.068 12 residues pruned to eliminate duplicates Z: 28 24.559 2.158 0.638 0.788 0.815 0.407 CA 1.274 28 residues pruned to eliminate duplicates Z: 30 22.719 2.058 0.476 0.760 0.897 0.483 CA 1.230 30 residues pruned to eliminate duplicates Z: 29 27.516 2.145 0.550 0.823 0.929 0.571 CA 1.272 29 residues pruned to eliminate duplicates Z: 28 27.612 2.151 0.866 0.779 0.852 0.481 CA 1.215 28 residues pruned to eliminate duplicates Z: 27 22.489 2.168 0.477 0.797 0.885 0.385 CA 1.200 27 residues pruned to eliminate duplicates Z: 32 24.454 2.034 0.659 0.742 0.871 0.355 CA 1.203 32 residues pruned to eliminate duplicates Z: 29 28.679 2.123 0.741 0.811 0.929 0.429 CA 1.204 29 residues pruned to eliminate duplicates Z: 29 26.867 2.098 0.679 0.856 0.929 0.607 CA 1.145 29 residues pruned to eliminate duplicates Z: 28 30.518 2.170 0.645 0.846 0.963 0.333 CA 1.270 28 residues pruned to eliminate duplicates Z: 18 29.362 2.152 0.990 0.880 0.941 0.647 CA 1.281 18 residues pruned to eliminate duplicates Z: 18 24.787 2.130 0.794 0.832 0.941 0.471 CA 1.255 18 residues pruned to eliminate duplicates Z: 28 28.181 2.127 0.576 0.815 0.926 0.370 CA 1.328 28 residues pruned to eliminate duplicates Z: 31 23.220 2.064 0.722 0.763 0.800 0.333 CA 1.181 31 residues pruned to eliminate duplicates Z: 29 29.618 2.099 0.720 0.827 0.929 0.393 CA 1.257 29 residues pruned to eliminate duplicates Z: 17 29.590 2.128 1.029 0.842 0.938 0.375 CA 1.362 17 residues pruned to eliminate duplicates Z: 30 27.817 2.106 0.734 0.814 0.931 0.414 CA 1.156 30 residues pruned to eliminate duplicates Z: 18 26.448 2.120 0.871 0.828 0.882 0.529 CA 1.380 18 residues pruned to eliminate duplicates Z: 19 25.536 2.106 0.889 0.848 1.000 0.444 CA 1.122 19 residues pruned to eliminate duplicates Z: 28 29.419 2.173 0.763 0.840 0.852 0.407 CA 1.294 28 residues pruned to eliminate duplicates Z: 19 23.392 2.109 0.785 0.879 0.944 0.444 CA 1.124 19 residues pruned to eliminate duplicates 156 residues left after pruning, divided into chains as follows: A: 23 B: 23 C: 8 D: 13 E: 16 F: 45 G: 28 CC for partial structure against native data = 18.56 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.594, Connect. = 0.724 for dens.mod. cycle 1 = 0.300, Contrast = 0.632, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.764, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.775, Connect. = 0.770 for dens.mod. cycle 4 = 0.300, Contrast = 0.780, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.782, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.785, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.786, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.787, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.788, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1483 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 212 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 24.636 2.293 0.477 0.503 0.909 0.500 CB 1.701 B: 24 23.628 2.190 0.469 0.518 1.000 0.739 CB 1.505 23 residues pruned to eliminate duplicates C: 13 12.399 1.845 0.597 0.451 1.000 0.667 CB 1.277 13 residues pruned to eliminate duplicates D: 10 18.252 2.208 0.266 0.673 1.000 0.778 CB 1.855 10 residues pruned to eliminate duplicates E: 18 11.731 2.172 0.317 0.370 0.765 0.647 CB 1.495 18 residues pruned to eliminate duplicates F: 23 13.673 2.061 0.303 0.445 0.909 0.545 CB 1.264 G: 23 22.082 2.182 0.332 0.534 0.955 0.545 CA 1.642 23 residues pruned to eliminate duplicates H: 9 8.060 1.783 0.529 0.529 0.875 0.625 CB 1.161 I: 24 22.926 2.171 0.444 0.887 0.913 0.739 CA 1.204 J: 19 13.905 2.187 0.298 0.444 0.778 0.500 CA 1.573 K: 24 22.260 2.174 0.336 0.586 0.913 0.696 CB 1.612 24 residues pruned to eliminate duplicates L: 22 18.816 2.081 0.448 0.877 0.857 0.476 CA 1.155 22 residues pruned to eliminate duplicates M: 26 22.856 2.127 0.483 0.520 0.960 0.680 CB 1.479 26 residues pruned to eliminate duplicates N: 9 13.937 2.062 0.606 0.870 1.000 0.750 CA 1.086 O: 50 23.459 2.160 0.312 0.451 0.837 0.510 CA 1.487 28 residues pruned to eliminate duplicates P: 13 11.100 2.170 0.239 0.393 0.917 0.583 CB 1.456 9 residues pruned to eliminate duplicates 6 1.443 1.444 -0.025 0.277 0.600 0.600 CB 0.983 ? Q: 17 15.398 2.282 0.181 0.402 1.000 0.625 CA 1.583 17 residues pruned to eliminate duplicates R: 6 6.002 1.878 0.387 0.616 1.000 1.000 CB 0.924 S: 11 13.539 2.120 0.275 0.637 0.900 0.800 CB 1.548 11 residues pruned to eliminate duplicates T: 6 10.275 1.850 0.654 0.675 1.000 0.800 CA 1.278 U: 9 7.356 1.381 0.984 0.450 0.875 0.500 O 1.141 12 residues pruned to eliminate duplicates V: 23 27.594 2.250 0.627 0.532 1.000 0.591 CB 1.557 24 residues pruned to eliminate duplicates W: 21 19.254 2.024 0.497 0.870 0.950 0.800 CA 1.092 18 residues pruned to eliminate duplicates X: 29 15.896 2.152 0.181 0.402 0.893 0.500 CA 1.468 29 residues pruned to eliminate duplicates Y: 11 16.143 2.171 0.501 0.611 0.800 0.600 CB 1.763 11 residues pruned to eliminate duplicates Z: 21 13.731 2.096 0.268 0.362 0.850 0.550 CA 1.577 21 residues pruned to eliminate duplicates Z: 23 25.870 2.213 0.595 0.558 0.955 0.636 CB 1.547 23 residues pruned to eliminate duplicates Z: 21 22.588 1.985 0.639 0.828 1.000 0.500 CA 1.169 21 residues pruned to eliminate duplicates Z: 9 11.462 2.013 0.483 0.795 1.000 0.750 CA 1.049 9 residues pruned to eliminate duplicates Z: 11 12.691 1.766 0.832 0.796 1.000 0.800 CB 0.957 11 residues pruned to eliminate duplicates Z: 16 11.669 2.055 0.302 0.394 0.933 0.400 CB 1.349 16 residues pruned to eliminate duplicates Z: 36 18.493 2.105 0.403 0.310 0.914 0.400 CA 1.429 25 residues pruned to eliminate duplicates Z: 6 4.861 1.716 0.258 0.543 0.800 0.800 C 1.208 Z: 6 4.002 1.873 0.280 0.410 0.800 0.800 CB 1.026 Z: 26 31.047 2.204 0.612 0.873 1.000 0.720 CA 1.273 27 residues pruned to eliminate duplicates Z: 21 13.100 2.013 0.235 0.477 0.850 0.650 CA 1.420 21 residues pruned to eliminate duplicates Z: 14 9.819 1.981 -0.044 0.885 0.923 0.538 CB 1.125 12 residues pruned to eliminate duplicates Z: 16 10.750 2.019 0.336 0.347 0.800 0.600 CA 1.518 16 residues pruned to eliminate duplicates Z: 11 5.397 1.893 0.093 0.409 0.800 0.400 CB 1.135 10 residues pruned to eliminate duplicates Z: 11 12.486 1.883 0.600 0.924 0.900 0.600 CA 1.023 11 residues pruned to eliminate duplicates Z: 27 35.951 2.182 0.911 0.922 0.923 0.538 CA 1.288 26 residues pruned to eliminate duplicates Z: 7 12.320 1.964 0.389 0.657 1.000 0.833 CB 1.593 7 residues pruned to eliminate duplicates Z: 32 16.905 2.086 0.175 0.463 0.935 0.581 CA 1.375 32 residues pruned to eliminate duplicates Z: 6 7.620 1.968 0.177 0.519 1.000 0.800 CB 1.444 6 residues pruned to eliminate duplicates Z: 7 6.477 2.138 0.406 0.805 0.833 0.500 CA 0.809 7 residues pruned to eliminate duplicates 6 1.046 1.420 -0.172 0.299 0.600 0.600 O 0.831 ? Z: 26 27.170 2.183 0.678 0.886 1.000 0.760 CA 1.071 26 residues pruned to eliminate duplicates Z: 21 29.804 2.022 0.855 0.893 0.950 0.600 CA 1.342 21 residues pruned to eliminate duplicates Z: 24 30.105 2.211 0.668 0.562 0.957 0.783 CA 1.675 23 residues pruned to eliminate duplicates Z: 17 9.207 2.069 0.229 0.398 0.750 0.438 CA 1.345 17 residues pruned to eliminate duplicates Z: 7 4.712 1.789 -0.159 0.644 1.000 0.833 C 1.117 Z: 17 15.887 1.984 0.372 0.887 0.938 0.688 CA 1.122 17 residues pruned to eliminate duplicates Z: 18 30.148 2.153 0.861 0.868 1.000 0.471 CA 1.334 18 residues pruned to eliminate duplicates Z: 24 20.026 2.112 0.394 0.511 0.957 0.696 CB 1.466 24 residues pruned to eliminate duplicates Z: 11 17.235 1.894 0.654 0.873 1.000 0.700 CA 1.267 11 residues pruned to eliminate duplicates Z: 14 12.650 2.081 0.326 0.446 0.923 0.692 CA 1.456 13 residues pruned to eliminate duplicates Z: 11 12.138 1.911 0.650 0.879 0.900 0.700 CA 0.981 11 residues pruned to eliminate duplicates Z: 25 12.723 1.986 0.326 0.391 0.875 0.417 CA 1.265 25 residues pruned to eliminate duplicates Z: 13 16.632 1.831 0.885 0.897 1.000 0.667 CA 0.996 13 residues pruned to eliminate duplicates Z: 8 3.546 1.516 0.370 0.508 0.714 0.429 CB 0.896 Z: 15 8.836 2.104 0.141 0.483 0.786 0.643 CA 1.274 15 residues pruned to eliminate duplicates Z: 14 10.257 2.010 0.462 0.371 0.846 0.462 CB 1.314 14 residues pruned to eliminate duplicates Z: 10 12.769 1.857 0.544 0.796 0.889 0.667 N 1.288 10 residues pruned to eliminate duplicates Z: 23 24.657 2.151 0.551 0.886 0.955 0.591 CA 1.191 23 residues pruned to eliminate duplicates Z: 6 2.365 1.662 -0.084 0.503 0.800 0.600 CB 0.866 Z: 8 11.538 1.928 0.463 0.629 1.000 0.857 CB 1.369 9 residues pruned to eliminate duplicates Z: 25 21.067 2.097 0.621 0.879 0.917 0.625 CA 1.001 25 residues pruned to eliminate duplicates Z: 17 9.264 1.854 0.266 0.468 0.812 0.562 CA 1.256 17 residues pruned to eliminate duplicates Z: 6 6.107 1.963 -0.085 0.776 1.000 1.000 CB 1.191 6 residues pruned to eliminate duplicates Z: 12 8.433 2.044 0.185 0.308 0.909 0.636 CA 1.429 12 residues pruned to eliminate duplicates Z: 11 2.876 1.639 0.307 0.287 0.700 0.500 CA 0.770 11 residues pruned to eliminate duplicates Z: 17 25.624 2.108 0.837 0.901 1.000 0.375 CA 1.181 17 residues pruned to eliminate duplicates Z: 12 13.681 1.908 0.736 0.912 0.818 0.818 CA 1.079 12 residues pruned to eliminate duplicates Z: 7 13.817 2.164 0.334 0.649 1.000 0.833 CA 1.701 Z: 7 5.914 1.807 0.054 0.487 1.000 0.667 O 1.284 Z: 24 13.692 1.911 0.242 0.468 0.913 0.565 CB 1.360 31 residues pruned to eliminate duplicates Z: 8 3.242 1.864 -0.022 0.524 0.857 0.571 CB 0.767 8 residues pruned to eliminate duplicates Z: 7 12.558 2.104 0.349 0.674 1.000 0.667 CA 1.539 7 residues pruned to eliminate duplicates Z: 24 16.929 2.006 0.404 0.879 0.957 0.870 CA 0.950 24 residues pruned to eliminate duplicates Z: 32 17.761 2.066 0.343 0.406 0.839 0.516 CB 1.513 32 residues pruned to eliminate duplicates Z: 26 25.078 2.117 0.640 0.912 1.000 0.880 CA 1.022 26 residues pruned to eliminate duplicates Z: 8 6.610 1.859 0.211 0.477 0.857 0.857 CA 1.325 8 residues pruned to eliminate duplicates Z: 11 15.772 1.954 0.431 0.678 1.000 0.700 CA 1.514 11 residues pruned to eliminate duplicates Z: 8 9.816 1.723 0.620 0.715 1.000 0.714 CA 1.094 8 residues pruned to eliminate duplicates Z: 6 2.398 1.573 -0.068 0.312 0.800 0.400 N 1.126 4 residues pruned to eliminate duplicates Z: 41 16.837 2.145 0.268 0.334 0.825 0.475 CA 1.423 41 residues pruned to eliminate duplicates Z: 7 7.665 1.929 0.160 0.574 1.000 0.833 CA 1.302 Z: 11 12.051 2.135 0.175 0.646 0.900 0.800 CA 1.473 11 residues pruned to eliminate duplicates Z: 26 17.198 2.004 0.347 0.909 1.000 0.920 CA 0.904 26 residues pruned to eliminate duplicates Z: 7 5.406 1.786 -0.119 0.762 0.833 0.333 CA 1.334 7 residues pruned to eliminate duplicates Z: 10 7.761 1.942 0.417 0.607 0.778 0.444 CA 1.091 10 residues pruned to eliminate duplicates Z: 19 6.164 1.974 0.060 0.382 0.722 0.389 CB 1.090 19 residues pruned to eliminate duplicates Z: 11 4.448 1.667 0.360 0.150 0.800 0.400 CB 1.193 6 1.468 1.495 -0.293 0.687 1.000 0.800 CB 0.523 ? Z: 37 15.287 2.037 0.243 0.355 0.806 0.583 CA 1.460 37 residues pruned to eliminate duplicates Z: 14 6.456 1.717 0.392 0.394 0.769 0.538 CA 1.089 Z: 27 18.936 2.102 0.354 0.890 1.000 0.808 CA 0.938 27 residues pruned to eliminate duplicates Z: 16 20.555 2.120 0.816 0.870 0.933 0.667 CA 1.079 16 residues pruned to eliminate duplicates Z: 6 3.301 1.487 0.428 0.616 1.000 1.000 CA 0.623 Z: 9 4.833 1.576 0.572 0.266 0.750 0.500 N 1.201 9 residues pruned to eliminate duplicates Z: 27 15.597 2.217 0.301 0.319 0.808 0.500 CA 1.603 27 residues pruned to eliminate duplicates Z: 15 19.750 2.037 0.859 0.910 0.929 0.357 CA 1.064 15 residues pruned to eliminate duplicates Z: 10 13.687 1.774 1.016 0.880 0.889 0.556 CB 1.040 10 residues pruned to eliminate duplicates Z: 24 26.346 2.262 0.505 0.533 0.913 0.696 CB 1.711 24 residues pruned to eliminate duplicates Z: 37 18.381 2.063 0.250 0.367 0.917 0.528 CB 1.494 37 residues pruned to eliminate duplicates Z: 9 7.735 1.888 0.094 0.440 0.875 0.875 CA 1.609 9 residues pruned to eliminate duplicates Z: 6 3.520 2.002 -0.208 0.808 0.800 0.400 CB 0.948 6 residues pruned to eliminate duplicates Z: 9 9.595 1.862 0.694 0.627 0.875 0.750 CA 1.090 9 residues pruned to eliminate duplicates Z: 10 7.888 1.928 0.461 0.514 0.778 0.667 CB 1.184 Z: 40 18.486 2.106 0.235 0.372 0.949 0.513 CA 1.376 40 residues pruned to eliminate duplicates Z: 17 16.344 1.828 0.561 0.880 1.000 1.000 CA 1.038 17 residues pruned to eliminate duplicates Z: 7 11.943 2.024 0.580 0.701 1.000 1.000 CA 1.270 Z: 18 9.844 2.187 0.195 0.403 0.706 0.471 CA 1.434 18 residues pruned to eliminate duplicates Z: 16 12.894 1.991 0.406 0.478 0.933 0.467 CA 1.303 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.545 1.763 0.650 0.357 1.000 0.600 CA 1.175 6 residues pruned to eliminate duplicates Z: 22 11.044 2.012 0.211 0.401 0.857 0.524 CB 1.281 22 residues pruned to eliminate duplicates Z: 23 10.439 2.015 0.161 0.396 0.864 0.545 CB 1.230 23 residues pruned to eliminate duplicates Z: 21 12.294 2.099 0.177 0.449 0.850 0.550 CA 1.379 21 residues pruned to eliminate duplicates Z: 20 10.613 2.090 0.338 0.381 0.842 0.632 CB 1.174 20 residues pruned to eliminate duplicates Z: 23 12.893 2.086 0.085 0.428 0.909 0.500 CA 1.440 23 residues pruned to eliminate duplicates Z: 12 15.591 2.220 0.278 0.622 1.000 0.727 CA 1.477 12 residues pruned to eliminate duplicates Z: 20 10.485 1.871 0.278 0.384 0.947 0.579 CB 1.201 20 residues pruned to eliminate duplicates Z: 16 6.250 1.817 0.093 0.297 0.933 0.467 CB 1.091 16 residues pruned to eliminate duplicates Z: 8 3.639 1.780 -0.121 0.372 0.857 0.429 CB 1.177 8 residues pruned to eliminate duplicates Z: 15 12.149 2.011 0.301 0.506 0.929 0.571 CA 1.328 15 residues pruned to eliminate duplicates Z: 23 21.933 2.112 0.517 0.469 1.000 0.682 CB 1.507 23 residues pruned to eliminate duplicates Z: 28 23.868 2.139 0.570 0.488 0.852 0.667 CA 1.626 28 residues pruned to eliminate duplicates Z: 24 30.485 2.284 0.594 0.567 0.957 0.652 CB 1.710 24 residues pruned to eliminate duplicates 6 1.406 1.447 -0.331 0.383 0.800 0.600 CA 0.919 ? Z: 6 6.856 1.692 0.678 0.468 1.000 0.800 CA 1.116 Z: 6 7.495 1.768 0.614 0.439 1.000 0.600 CA 1.251 12 residues pruned to eliminate duplicates Z: 24 28.634 2.292 0.590 0.559 0.913 0.696 CB 1.695 24 residues pruned to eliminate duplicates Z: 11 20.682 2.215 0.548 0.657 0.900 0.800 CA 1.831 11 residues pruned to eliminate duplicates Z: 25 24.060 2.158 0.612 0.559 0.917 0.708 CA 1.454 25 residues pruned to eliminate duplicates Z: 9 7.385 1.733 0.342 0.701 0.875 0.750 CB 1.068 9 residues pruned to eliminate duplicates Z: 15 29.208 2.354 0.553 0.625 1.000 0.714 CB 1.899 16 residues pruned to eliminate duplicates Z: 6 3.646 2.096 0.277 0.385 0.800 0.600 CA 0.860 6 residues pruned to eliminate duplicates Z: 11 8.189 1.804 0.697 0.438 0.800 0.500 CA 1.127 10 residues pruned to eliminate duplicates Z: 6 5.382 1.490 0.751 0.378 1.000 0.800 CA 1.050 Z: 7 3.521 1.675 -0.043 0.244 1.000 0.333 CB 1.205 7 residues pruned to eliminate duplicates Z: 15 12.487 1.980 0.425 0.381 0.929 0.357 CA 1.446 20 residues pruned to eliminate duplicates Z: 6 4.042 1.896 0.573 0.135 0.800 0.200 CB 1.193 6 residues pruned to eliminate duplicates Z: 17 10.648 1.861 0.328 0.392 0.938 0.562 CA 1.289 17 residues pruned to eliminate duplicates Z: 10 9.195 1.803 0.591 0.470 0.889 0.556 CB 1.239 10 residues pruned to eliminate duplicates Z: 8 5.754 1.956 0.066 0.368 0.857 0.571 CA 1.402 8 residues pruned to eliminate duplicates Z: 9 7.432 1.821 0.255 0.343 1.000 0.375 CB 1.364 9 residues pruned to eliminate duplicates Z: 7 6.013 2.133 0.261 0.359 0.833 0.500 CB 1.275 7 residues pruned to eliminate duplicates Z: 15 9.941 1.942 0.337 0.414 1.000 0.357 CA 1.120 14 residues pruned to eliminate duplicates Z: 8 4.836 1.830 0.391 0.440 0.714 0.429 CA 1.069 8 residues pruned to eliminate duplicates Z: 11 7.315 2.037 0.519 0.549 0.800 0.600 CA 0.891 11 residues pruned to eliminate duplicates Z: 12 6.966 2.001 0.222 0.489 0.818 0.455 CA 1.061 12 residues pruned to eliminate duplicates Z: 15 11.567 2.006 0.363 0.550 1.000 0.714 CA 1.077 19 residues pruned to eliminate duplicates Z: 19 16.460 2.004 0.373 0.795 0.944 0.389 CA 1.153 19 residues pruned to eliminate duplicates Z: 20 13.523 1.956 0.295 0.522 0.947 0.368 CA 1.265 19 residues pruned to eliminate duplicates Z: 7 6.188 1.925 0.204 0.781 0.667 0.000 CB 1.275 7 residues pruned to eliminate duplicates Z: 11 13.241 2.112 0.866 0.576 0.800 0.500 CA 1.235 11 residues pruned to eliminate duplicates Z: 9 16.549 2.195 0.945 0.769 0.875 0.375 CA 1.234 9 residues pruned to eliminate duplicates Z: 10 10.201 2.097 0.785 0.641 0.778 0.222 CB 1.024 10 residues pruned to eliminate duplicates Z: 12 16.212 1.969 0.871 0.695 1.000 0.364 CA 1.110 12 residues pruned to eliminate duplicates Z: 45 23.838 2.188 0.346 0.366 0.955 0.386 CA 1.476 45 residues pruned to eliminate duplicates Z: 46 19.511 2.148 0.313 0.368 0.867 0.467 CA 1.372 46 residues pruned to eliminate duplicates Z: 17 10.219 2.003 0.650 0.391 0.688 0.375 CA 1.262 17 residues pruned to eliminate duplicates Z: 45 21.428 2.214 0.315 0.357 0.864 0.455 CA 1.498 45 residues pruned to eliminate duplicates Z: 46 23.093 2.186 0.351 0.375 0.889 0.467 CA 1.499 46 residues pruned to eliminate duplicates Z: 62 25.613 2.136 0.342 0.441 0.885 0.459 CA 1.374 62 residues pruned to eliminate duplicates Z: 20 14.959 2.122 0.394 0.396 0.895 0.526 CA 1.447 20 residues pruned to eliminate duplicates Z: 17 12.456 2.005 0.461 0.456 0.812 0.312 CA 1.369 17 residues pruned to eliminate duplicates Z: 32 20.367 2.187 0.472 0.409 0.903 0.516 CA 1.383 32 residues pruned to eliminate duplicates Z: 21 11.688 2.201 0.156 0.395 0.800 0.500 CA 1.435 21 residues pruned to eliminate duplicates Z: 24 17.107 2.200 0.320 0.375 0.870 0.391 CB 1.614 24 residues pruned to eliminate duplicates Z: 49 22.048 2.153 0.306 0.435 0.833 0.583 CA 1.453 49 residues pruned to eliminate duplicates Z: 34 17.984 2.198 0.244 0.357 0.909 0.485 CA 1.468 34 residues pruned to eliminate duplicates Z: 18 11.875 2.236 0.224 0.399 0.765 0.471 CA 1.529 18 residues pruned to eliminate duplicates Z: 35 19.889 2.169 0.284 0.351 0.912 0.382 CA 1.579 35 residues pruned to eliminate duplicates Z: 35 17.858 2.143 0.270 0.352 0.882 0.441 CA 1.496 36 residues pruned to eliminate duplicates Z: 7 8.175 1.721 0.645 0.464 1.000 0.667 N 1.223 7 residues pruned to eliminate duplicates Z: 36 20.245 2.106 0.297 0.385 0.943 0.571 CA 1.502 36 residues pruned to eliminate duplicates Z: 34 18.638 2.200 0.358 0.391 0.879 0.576 CA 1.387 34 residues pruned to eliminate duplicates Z: 36 18.107 2.076 0.172 0.356 0.943 0.543 CA 1.560 36 residues pruned to eliminate duplicates Z: 20 15.151 2.234 0.285 0.406 0.895 0.632 CA 1.494 20 residues pruned to eliminate duplicates Z: 35 19.366 2.127 0.243 0.370 0.941 0.500 CA 1.535 35 residues pruned to eliminate duplicates Z: 42 19.381 2.168 0.342 0.372 0.854 0.512 CA 1.397 42 residues pruned to eliminate duplicates Z: 35 17.608 2.202 0.206 0.408 0.824 0.588 CA 1.520 35 residues pruned to eliminate duplicates Z: 35 17.622 2.123 0.216 0.370 0.912 0.500 CA 1.475 35 residues pruned to eliminate duplicates Z: 34 18.992 2.186 0.348 0.335 0.909 0.515 CA 1.478 34 residues pruned to eliminate duplicates Z: 18 13.723 2.193 0.269 0.348 0.941 0.412 CA 1.498 18 residues pruned to eliminate duplicates Z: 46 23.800 2.189 0.351 0.365 0.911 0.444 CA 1.521 46 residues pruned to eliminate duplicates Z: 32 17.949 2.240 0.292 0.360 0.839 0.516 CA 1.544 32 residues pruned to eliminate duplicates Z: 14 5.998 1.897 0.269 0.159 0.846 0.308 CB 1.240 14 residues pruned to eliminate duplicates Z: 18 13.495 2.084 0.428 0.351 0.882 0.529 CB 1.465 18 residues pruned to eliminate duplicates Z: 19 11.035 2.063 0.153 0.296 0.889 0.500 CA 1.545 19 residues pruned to eliminate duplicates Z: 36 20.718 2.127 0.365 0.415 0.886 0.429 CA 1.489 36 residues pruned to eliminate duplicates Z: 36 18.678 2.110 0.245 0.374 0.943 0.486 CA 1.459 36 residues pruned to eliminate duplicates Z: 36 15.144 2.036 0.376 0.309 0.857 0.486 CA 1.318 36 residues pruned to eliminate duplicates Z: 34 18.649 2.159 0.268 0.381 0.909 0.515 CA 1.481 34 residues pruned to eliminate duplicates Z: 35 20.838 2.174 0.257 0.374 0.941 0.471 CB 1.590 35 residues pruned to eliminate duplicates Z: 27 19.322 2.157 0.447 0.431 0.885 0.692 CA 1.475 27 residues pruned to eliminate duplicates Z: 35 17.320 2.079 0.306 0.320 0.941 0.618 CA 1.418 35 residues pruned to eliminate duplicates Z: 33 27.523 2.063 0.554 0.772 1.000 0.594 CA 1.193 31 residues pruned to eliminate duplicates Z: 9 15.379 2.209 0.778 0.882 1.000 0.375 CA 1.002 9 residues pruned to eliminate duplicates Z: 10 7.622 2.129 0.259 0.584 0.889 0.333 CA 0.984 10 residues pruned to eliminate duplicates Z: 30 28.454 2.096 0.670 0.820 1.000 0.621 CA 1.143 30 residues pruned to eliminate duplicates Z: 27 23.819 2.169 0.438 0.908 0.962 0.654 CA 1.107 27 residues pruned to eliminate duplicates Z: 30 22.386 2.098 0.607 0.806 0.897 0.517 CA 1.053 30 residues pruned to eliminate duplicates Z: 30 30.146 2.135 0.726 0.824 0.931 0.483 CA 1.233 30 residues pruned to eliminate duplicates Z: 29 29.585 2.134 0.632 0.840 0.964 0.750 CA 1.242 29 residues pruned to eliminate duplicates Z: 24 30.894 2.204 0.850 0.901 0.957 0.739 CA 1.180 24 residues pruned to eliminate duplicates Z: 23 27.527 2.222 0.645 0.913 1.000 0.682 CA 1.136 23 residues pruned to eliminate duplicates Z: 29 32.033 2.160 0.707 0.857 1.000 0.571 CA 1.210 29 residues pruned to eliminate duplicates Z: 28 20.602 2.098 0.509 0.820 0.889 0.444 CA 1.068 28 residues pruned to eliminate duplicates Z: 31 22.670 1.948 0.773 0.612 0.900 0.567 CA 1.198 30 residues pruned to eliminate duplicates Z: 19 24.250 2.116 0.701 0.869 1.000 0.611 CA 1.160 19 residues pruned to eliminate duplicates Z: 19 25.138 2.131 0.703 0.873 1.000 0.611 CA 1.189 19 residues pruned to eliminate duplicates Z: 32 23.893 2.089 0.530 0.713 0.871 0.452 CA 1.271 32 residues pruned to eliminate duplicates Z: 19 28.258 2.148 0.925 0.872 1.000 0.500 CA 1.174 19 residues pruned to eliminate duplicates Z: 29 25.196 2.118 0.525 0.840 0.893 0.393 CA 1.232 29 residues pruned to eliminate duplicates Z: 19 24.951 2.088 0.801 0.866 0.944 0.389 CA 1.213 19 residues pruned to eliminate duplicates Z: 30 32.321 2.146 0.851 0.825 0.966 0.517 CA 1.181 30 residues pruned to eliminate duplicates Z: 22 29.244 2.108 0.914 0.875 0.952 0.333 CA 1.207 22 residues pruned to eliminate duplicates Z: 28 35.512 2.227 0.794 0.865 0.963 0.407 CA 1.301 28 residues pruned to eliminate duplicates Z: 17 32.816 2.155 1.023 0.858 1.000 0.500 CA 1.386 17 residues pruned to eliminate duplicates Z: 21 25.931 2.086 0.791 0.836 0.950 0.650 CA 1.223 21 residues pruned to eliminate duplicates Z: 21 29.759 2.074 0.982 0.838 0.900 0.350 CA 1.344 21 residues pruned to eliminate duplicates Z: 33 30.159 2.054 0.748 0.748 0.969 0.406 CA 1.228 33 residues pruned to eliminate duplicates 154 residues left after pruning, divided into chains as follows: A: 23 B: 23 C: 7 D: 13 E: 16 F: 40 G: 32 CC for partial structure against native data = 17.25 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.594, Connect. = 0.725 for dens.mod. cycle 1 = 0.300, Contrast = 0.634, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.761, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.772, Connect. = 0.770 for dens.mod. cycle 4 = 0.300, Contrast = 0.778, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.782, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.785, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.786, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.788, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.790, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1510 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 210 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 32.808 2.343 0.551 0.603 1.000 0.727 CA 1.745 B: 14 10.374 2.050 0.437 0.410 0.846 0.538 CA 1.268 14 residues pruned to eliminate duplicates C: 24 21.977 2.198 0.445 0.527 0.913 0.696 CB 1.539 24 residues pruned to eliminate duplicates D: 24 23.494 2.290 0.291 0.538 0.957 0.609 CB 1.669 24 residues pruned to eliminate duplicates E: 17 16.214 2.189 0.472 0.482 0.938 0.688 CA 1.366 17 residues pruned to eliminate duplicates F: 15 10.177 1.866 0.644 0.420 0.929 0.571 CB 1.038 14 residues pruned to eliminate duplicates G: 11 6.342 1.832 0.222 0.618 0.900 0.900 CB 0.890 H: 23 30.063 2.339 0.540 0.586 1.000 0.727 CB 1.639 23 residues pruned to eliminate duplicates I: 32 16.278 2.152 0.191 0.382 0.839 0.419 CA 1.543 11 residues pruned to eliminate duplicates J: 23 14.171 2.010 0.217 0.474 0.909 0.545 CB 1.394 K: 24 23.016 2.189 0.609 0.464 0.913 0.609 CB 1.549 24 residues pruned to eliminate duplicates L: 12 16.308 2.267 0.424 0.559 1.000 0.636 CA 1.438 12 residues pruned to eliminate duplicates M: 24 28.780 2.219 0.539 0.594 1.000 0.696 CB 1.606 24 residues pruned to eliminate duplicates N: 24 24.337 2.259 0.362 0.557 0.957 0.696 CA 1.631 24 residues pruned to eliminate duplicates O: 24 25.934 2.247 0.542 0.542 0.957 0.609 CB 1.567 24 residues pruned to eliminate duplicates P: 18 10.219 2.024 0.480 0.364 0.706 0.353 CA 1.357 17 residues pruned to eliminate duplicates Q: 16 18.311 2.139 0.347 0.889 0.933 0.600 CA 1.266 R: 10 6.178 1.757 0.134 0.520 0.778 0.444 CB 1.303 8 residues pruned to eliminate duplicates S: 14 12.036 2.002 0.516 0.345 0.846 0.615 CA 1.539 T: 8 13.109 2.144 0.510 0.490 1.000 0.429 CB 1.547 7 residues pruned to eliminate duplicates U: 23 23.870 2.089 0.520 0.939 1.000 1.000 CA 1.114 16 residues pruned to eliminate duplicates V: 12 17.174 2.136 0.445 0.615 0.818 0.636 CB 1.839 12 residues pruned to eliminate duplicates W: 23 24.827 2.197 0.537 0.896 1.000 0.636 CA 1.122 23 residues pruned to eliminate duplicates X: 35 17.681 2.069 0.286 0.379 0.882 0.500 CA 1.470 26 residues pruned to eliminate duplicates Y: 14 14.981 2.176 0.384 0.558 0.923 0.462 CA 1.413 14 residues pruned to eliminate duplicates Z: 31 17.495 2.088 0.404 0.440 0.900 0.467 CB 1.288 26 residues pruned to eliminate duplicates Z: 22 24.824 2.091 0.561 0.923 1.000 0.905 CA 1.166 22 residues pruned to eliminate duplicates Z: 62 21.549 2.065 0.309 0.431 0.820 0.541 CA 1.338 45 residues pruned to eliminate duplicates Z: 14 12.114 2.133 0.133 0.569 0.923 0.615 CB 1.409 15 residues pruned to eliminate duplicates Z: 6 12.618 2.199 0.368 0.679 1.000 0.800 CA 1.590 6 residues pruned to eliminate duplicates Z: 26 19.569 2.107 0.443 0.924 0.960 0.880 CA 0.942 26 residues pruned to eliminate duplicates Z: 35 17.672 2.105 0.215 0.344 0.971 0.441 CA 1.446 39 residues pruned to eliminate duplicates Z: 16 10.122 2.069 0.064 0.503 0.867 0.400 CA 1.365 16 residues pruned to eliminate duplicates Z: 14 9.969 2.050 0.171 0.513 0.846 0.385 CA 1.343 14 residues pruned to eliminate duplicates Z: 7 13.006 2.124 0.273 0.735 1.000 0.833 CA 1.589 7 residues pruned to eliminate duplicates Z: 26 24.578 2.114 0.520 0.861 1.000 0.680 CA 1.124 26 residues pruned to eliminate duplicates Z: 20 13.984 2.191 0.268 0.498 0.789 0.579 CA 1.466 20 residues pruned to eliminate duplicates Z: 10 7.701 1.773 0.834 0.431 0.889 0.667 CB 0.954 25 residues pruned to eliminate duplicates Z: 7 13.762 2.104 0.405 0.856 1.000 1.000 CA 1.402 7 residues pruned to eliminate duplicates Z: 11 13.380 2.125 0.335 0.690 0.900 0.500 CA 1.393 11 residues pruned to eliminate duplicates Z: 8 4.926 1.892 0.155 0.409 1.000 0.571 CA 0.937 8 residues pruned to eliminate duplicates Z: 24 14.911 2.071 0.224 0.458 0.870 0.522 CB 1.471 24 residues pruned to eliminate duplicates Z: 15 18.934 2.137 0.502 0.912 0.929 0.786 CA 1.202 15 residues pruned to eliminate duplicates Z: 27 34.158 2.178 0.722 0.906 1.000 0.654 CA 1.270 23 residues pruned to eliminate duplicates Z: 12 12.674 2.134 0.277 0.519 0.818 0.545 CB 1.683 12 residues pruned to eliminate duplicates Z: 15 10.947 1.970 0.405 0.422 0.857 0.643 CB 1.337 Z: 23 28.891 2.230 0.676 0.929 0.909 0.500 CA 1.268 23 residues pruned to eliminate duplicates Z: 26 28.582 2.189 0.789 0.861 0.880 0.360 CA 1.218 26 residues pruned to eliminate duplicates Z: 9 12.250 2.288 0.673 0.870 0.875 0.500 CA 0.944 8 residues pruned to eliminate duplicates Z: 12 6.681 1.894 0.134 0.387 0.818 0.727 CB 1.291 9 residues pruned to eliminate duplicates Z: 26 15.570 2.136 0.241 0.382 0.880 0.440 CA 1.513 26 residues pruned to eliminate duplicates Z: 7 3.323 1.446 0.508 0.329 0.667 0.500 N 1.125 7 residues pruned to eliminate duplicates Z: 6 4.018 1.585 -0.109 0.695 1.000 0.800 CB 1.066 Z: 15 21.537 2.154 0.525 0.922 1.000 0.714 CA 1.232 15 residues pruned to eliminate duplicates Z: 8 7.832 2.134 0.091 0.565 1.000 0.429 CA 1.194 8 residues pruned to eliminate duplicates Z: 8 13.368 1.864 0.661 0.837 1.000 1.000 N 1.220 Z: 13 10.838 1.818 0.314 0.512 0.917 0.583 CA 1.411 11 residues pruned to eliminate duplicates Z: 7 5.039 1.361 0.851 0.783 0.833 0.500 CB 0.764 Z: 7 7.117 1.534 0.758 0.806 1.000 0.667 CA 0.825 Z: 28 26.514 2.116 0.654 0.876 0.926 0.519 CA 1.144 28 residues pruned to eliminate duplicates Z: 20 9.243 2.013 0.230 0.353 0.737 0.421 CA 1.361 20 residues pruned to eliminate duplicates Z: 17 19.680 2.190 0.333 0.599 0.875 0.562 CB 1.752 17 residues pruned to eliminate duplicates Z: 20 27.478 2.004 0.969 0.885 0.895 0.316 CA 1.289 20 residues pruned to eliminate duplicates Z: 24 25.468 2.288 0.447 0.530 0.957 0.565 CA 1.627 24 residues pruned to eliminate duplicates Z: 13 12.561 2.138 0.469 0.483 0.833 0.583 CA 1.410 13 residues pruned to eliminate duplicates Z: 8 7.816 1.868 0.386 0.468 1.000 0.571 CB 1.179 8 residues pruned to eliminate duplicates Z: 26 32.259 2.228 0.704 0.886 0.960 0.600 CA 1.278 26 residues pruned to eliminate duplicates Z: 7 9.824 1.965 0.640 0.684 1.000 0.833 CA 1.051 7 residues pruned to eliminate duplicates Z: 17 10.673 1.928 0.106 0.625 0.938 0.625 CA 1.186 17 residues pruned to eliminate duplicates Z: 27 16.936 2.025 0.313 0.396 0.962 0.577 CB 1.451 27 residues pruned to eliminate duplicates Z: 23 30.161 2.195 0.691 0.917 1.000 0.591 CA 1.223 23 residues pruned to eliminate duplicates Z: 8 3.548 1.710 0.222 0.527 0.571 0.429 CB 1.093 Z: 6 9.133 2.003 0.268 0.617 1.000 0.800 CA 1.440 6 residues pruned to eliminate duplicates Z: 25 27.951 2.188 0.481 0.584 1.000 0.625 CA 1.624 25 residues pruned to eliminate duplicates Z: 8 9.147 1.830 0.372 0.664 0.857 0.857 CB 1.380 8 residues pruned to eliminate duplicates Z: 13 11.726 2.124 0.152 0.664 0.917 0.667 CA 1.297 13 residues pruned to eliminate duplicates Z: 8 4.765 1.881 0.231 0.211 0.857 0.571 CA 1.276 8 residues pruned to eliminate duplicates Z: 6 2.829 1.728 0.205 0.483 0.800 0.800 CA 0.773 5 residues pruned to eliminate duplicates Z: 27 28.761 2.180 0.609 0.873 0.962 0.577 CA 1.218 27 residues pruned to eliminate duplicates Z: 25 25.632 2.166 0.504 0.529 0.958 0.750 CA 1.629 25 residues pruned to eliminate duplicates Z: 6 2.436 1.648 -0.217 0.664 0.800 0.800 CB 0.907 Z: 20 20.333 2.140 0.514 0.875 0.947 0.842 CA 1.105 20 residues pruned to eliminate duplicates Z: 11 11.303 1.988 0.165 0.524 0.900 0.500 N 1.676 11 residues pruned to eliminate duplicates Z: 6 5.621 2.122 -0.082 0.416 1.000 0.400 CB 1.409 6 residues pruned to eliminate duplicates Z: 33 18.714 2.054 0.414 0.516 0.875 0.625 CB 1.281 33 residues pruned to eliminate duplicates Z: 7 4.319 1.846 0.741 0.862 0.833 0.833 CB 0.483 7 residues pruned to eliminate duplicates Z: 12 18.434 2.077 0.726 0.592 0.909 0.545 CB 1.562 12 residues pruned to eliminate duplicates Z: 23 19.741 2.045 0.649 0.868 0.818 0.500 CA 1.115 23 residues pruned to eliminate duplicates Z: 9 11.261 1.683 0.743 0.583 1.000 0.750 CA 1.253 9 residues pruned to eliminate duplicates Z: 10 8.015 1.919 0.329 0.497 0.778 0.444 CA 1.352 15 residues pruned to eliminate duplicates Z: 16 11.003 1.831 0.637 0.480 0.933 0.600 CB 1.037 16 residues pruned to eliminate duplicates Z: 6 3.355 1.948 -0.208 0.547 0.800 0.600 CB 1.160 Z: 7 11.396 1.990 0.454 0.598 1.000 0.833 CB 1.464 8 residues pruned to eliminate duplicates Z: 10 6.474 1.586 0.567 0.581 0.889 0.667 CA 0.904 10 residues pruned to eliminate duplicates Z: 13 4.761 1.437 0.429 0.220 0.833 0.500 C 1.115 13 residues pruned to eliminate duplicates Z: 6 3.895 1.821 -0.007 0.423 1.000 0.400 CB 1.043 6 residues pruned to eliminate duplicates Z: 10 5.642 1.756 0.366 0.863 1.000 0.778 CB 0.575 10 residues pruned to eliminate duplicates Z: 17 10.998 2.015 0.326 0.574 0.875 0.500 CA 1.095 17 residues pruned to eliminate duplicates Z: 7 8.878 1.725 0.328 0.641 1.000 0.667 CB 1.387 7 residues pruned to eliminate duplicates Z: 28 29.548 2.145 0.639 0.898 0.963 0.519 CA 1.202 28 residues pruned to eliminate duplicates Z: 7 9.969 1.968 0.634 0.823 1.000 0.833 CA 0.957 7 residues pruned to eliminate duplicates Z: 9 7.054 1.995 0.361 0.631 0.750 0.375 CA 1.083 7 residues pruned to eliminate duplicates Z: 7 5.149 1.646 0.198 0.605 0.833 0.500 CB 1.157 Z: 6 5.706 1.584 0.464 0.854 1.000 0.800 CB 0.813 6 residues pruned to eliminate duplicates 6 1.191 1.340 0.656 0.547 0.600 0.600 CB 0.382 ? Z: 30 28.045 2.155 0.711 0.811 0.862 0.414 CA 1.250 30 residues pruned to eliminate duplicates Z: 22 22.102 2.186 0.409 0.534 0.952 0.714 CA 1.590 22 residues pruned to eliminate duplicates Z: 13 7.694 2.049 0.296 0.482 0.833 0.417 CA 1.022 13 residues pruned to eliminate duplicates Z: 31 18.318 2.044 0.490 0.342 0.933 0.500 CA 1.398 46 residues pruned to eliminate duplicates Z: 7 11.005 2.101 0.605 0.497 1.000 0.833 CB 1.336 8 residues pruned to eliminate duplicates Z: 8 6.831 1.912 0.545 0.422 0.857 0.714 CB 1.106 8 residues pruned to eliminate duplicates Z: 6 5.571 1.505 1.056 0.502 0.800 0.400 O 1.005 Z: 9 4.989 1.489 0.227 0.555 0.875 0.625 CB 1.046 Z: 7 2.313 1.829 0.478 0.493 0.833 0.667 CB 0.422 7 residues pruned to eliminate duplicates Z: 8 8.798 1.691 1.325 0.857 0.857 0.714 CB 0.727 8 residues pruned to eliminate duplicates Z: 9 6.718 1.981 0.315 0.562 0.875 0.500 CA 0.982 9 residues pruned to eliminate duplicates 6 1.078 1.255 0.673 0.298 0.800 0.400 CB 0.360 ? Using tripeptides from previous cycle as seeds Z: 6 10.459 2.183 0.261 0.648 1.000 0.800 CA 1.480 6 residues pruned to eliminate duplicates Z: 9 8.400 2.098 0.239 0.534 0.875 0.625 CB 1.263 9 residues pruned to eliminate duplicates Z: 6 3.741 1.886 0.250 0.331 0.800 0.200 CB 1.067 6 residues pruned to eliminate duplicates Z: 25 14.897 2.081 0.204 0.490 0.875 0.500 CB 1.402 25 residues pruned to eliminate duplicates Z: 8 8.195 1.421 0.795 0.575 1.000 0.429 C 1.130 8 residues pruned to eliminate duplicates Z: 16 16.434 2.131 0.380 0.545 0.933 0.600 CB 1.480 16 residues pruned to eliminate duplicates Z: 12 9.514 2.174 0.241 0.455 0.909 0.636 CA 1.225 12 residues pruned to eliminate duplicates Z: 24 14.366 2.119 0.097 0.425 0.957 0.609 CB 1.456 24 residues pruned to eliminate duplicates Z: 16 12.143 2.024 0.171 0.472 1.000 0.600 CA 1.361 16 residues pruned to eliminate duplicates Z: 18 15.336 2.096 0.382 0.488 0.941 0.412 CB 1.381 16 residues pruned to eliminate duplicates Z: 8 4.065 1.640 0.483 0.277 1.000 0.286 CB 0.813 8 residues pruned to eliminate duplicates Z: 23 14.538 2.075 0.265 0.501 0.864 0.409 CB 1.367 23 residues pruned to eliminate duplicates Z: 24 15.306 2.128 0.114 0.425 0.957 0.478 CB 1.523 24 residues pruned to eliminate duplicates Z: 14 12.418 2.120 0.347 0.501 0.923 0.385 CA 1.305 14 residues pruned to eliminate duplicates Z: 27 12.843 2.009 0.359 0.468 0.808 0.462 CB 1.180 27 residues pruned to eliminate duplicates Z: 26 23.702 2.143 0.541 0.527 0.920 0.680 CB 1.519 26 residues pruned to eliminate duplicates Z: 31 23.506 2.089 0.555 0.525 0.867 0.733 CA 1.487 33 residues pruned to eliminate duplicates Z: 7 7.143 1.838 0.632 0.383 0.833 0.500 CA 1.322 7 residues pruned to eliminate duplicates Z: 23 26.571 2.321 0.556 0.544 0.955 0.773 CA 1.574 23 residues pruned to eliminate duplicates Z: 25 27.035 2.216 0.547 0.543 0.958 0.667 CB 1.610 24 residues pruned to eliminate duplicates Z: 6 2.060 1.814 0.483 0.261 0.800 0.400 CA 0.562 6 residues pruned to eliminate duplicates Z: 24 26.757 2.306 0.501 0.552 0.957 0.696 CA 1.601 24 residues pruned to eliminate duplicates Z: 6 5.751 1.635 0.534 0.399 1.000 0.800 CA 1.141 6 residues pruned to eliminate duplicates Z: 24 30.035 2.287 0.618 0.532 1.000 0.783 CB 1.640 25 residues pruned to eliminate duplicates Z: 8 5.335 2.005 0.417 0.342 0.714 0.286 CA 1.180 8 residues pruned to eliminate duplicates Z: 8 9.354 2.008 0.451 0.488 1.000 0.571 CA 1.229 10 residues pruned to eliminate duplicates Z: 7 8.550 1.949 0.765 0.286 0.833 0.667 CA 1.549 9 residues pruned to eliminate duplicates Z: 7 4.462 1.691 0.365 0.384 1.000 0.667 CB 0.893 7 residues pruned to eliminate duplicates Z: 8 14.533 2.135 0.743 0.502 1.000 0.714 CB 1.473 7 residues pruned to eliminate duplicates Z: 8 4.468 2.005 0.476 0.080 0.714 0.143 CB 1.378 8 residues pruned to eliminate duplicates Z: 14 9.760 2.081 0.348 0.364 0.846 0.462 CA 1.319 14 residues pruned to eliminate duplicates Z: 14 11.608 2.066 0.486 0.472 0.846 0.538 CA 1.276 14 residues pruned to eliminate duplicates Z: 13 5.461 1.740 0.205 0.436 0.750 0.417 CB 1.072 6 residues pruned to eliminate duplicates 6 1.338 1.386 0.308 0.321 0.600 0.400 CA 0.670 ? Z: 6 7.639 2.194 0.222 0.573 0.800 0.000 CA 1.483 6 residues pruned to eliminate duplicates Z: 15 11.085 2.027 0.280 0.518 0.929 0.500 CA 1.208 15 residues pruned to eliminate duplicates Z: 17 9.659 1.884 0.235 0.434 0.875 0.375 CA 1.270 12 residues pruned to eliminate duplicates Z: 8 5.030 1.528 0.772 0.516 1.000 0.286 CA 0.691 8 residues pruned to eliminate duplicates Z: 17 14.192 1.985 0.368 0.600 1.000 0.500 CA 1.188 17 residues pruned to eliminate duplicates Z: 13 12.784 2.076 0.383 0.513 1.000 0.500 N 1.269 17 residues pruned to eliminate duplicates Z: 6 2.861 1.644 -0.135 0.607 0.800 0.600 CB 1.016 6 residues pruned to eliminate duplicates Z: 46 23.377 2.121 0.432 0.384 0.911 0.422 CA 1.424 46 residues pruned to eliminate duplicates Z: 6 3.276 2.115 0.059 0.132 0.800 0.600 CA 1.292 6 residues pruned to eliminate duplicates Z: 31 17.996 2.132 0.353 0.401 0.900 0.433 CA 1.404 31 residues pruned to eliminate duplicates Z: 13 10.622 1.995 0.678 0.421 0.917 0.417 CB 1.084 13 residues pruned to eliminate duplicates Z: 47 17.831 2.078 0.271 0.396 0.783 0.391 CB 1.419 47 residues pruned to eliminate duplicates Z: 46 19.121 2.060 0.233 0.437 0.867 0.444 CA 1.381 46 residues pruned to eliminate duplicates Z: 37 16.838 2.109 0.342 0.351 0.806 0.472 CA 1.448 35 residues pruned to eliminate duplicates Z: 6 6.284 1.993 0.183 0.272 1.000 0.400 CA 1.544 6 residues pruned to eliminate duplicates Z: 31 15.924 2.105 0.251 0.371 0.867 0.533 CA 1.462 31 residues pruned to eliminate duplicates Z: 42 20.513 2.154 0.319 0.336 0.902 0.488 CA 1.495 42 residues pruned to eliminate duplicates Z: 34 20.713 2.163 0.296 0.386 0.909 0.606 CA 1.598 28 residues pruned to eliminate duplicates Z: 8 6.444 1.499 0.579 0.578 0.857 0.714 N 1.114 8 residues pruned to eliminate duplicates Z: 35 16.022 2.120 0.246 0.309 0.794 0.382 CB 1.618 35 residues pruned to eliminate duplicates Z: 49 23.145 2.079 0.323 0.434 0.875 0.396 CB 1.487 49 residues pruned to eliminate duplicates Z: 38 17.929 2.165 0.274 0.332 0.838 0.459 CA 1.534 38 residues pruned to eliminate duplicates Z: 33 18.230 2.195 0.295 0.354 0.844 0.500 CA 1.573 33 residues pruned to eliminate duplicates Z: 36 18.841 2.157 0.299 0.399 0.857 0.400 CA 1.474 36 residues pruned to eliminate duplicates Z: 46 23.792 2.082 0.429 0.364 0.933 0.511 CB 1.479 46 residues pruned to eliminate duplicates Z: 38 22.943 2.087 0.459 0.448 0.919 0.405 CA 1.421 38 residues pruned to eliminate duplicates Z: 33 17.205 2.233 0.208 0.379 0.812 0.500 CA 1.580 33 residues pruned to eliminate duplicates Z: 36 18.707 2.104 0.194 0.321 1.000 0.514 CA 1.532 36 residues pruned to eliminate duplicates Z: 45 20.779 2.125 0.299 0.368 0.886 0.386 CA 1.475 45 residues pruned to eliminate duplicates Z: 45 20.150 2.131 0.303 0.353 0.864 0.432 CA 1.486 45 residues pruned to eliminate duplicates Z: 35 17.064 2.091 0.102 0.404 0.912 0.382 CA 1.540 6 residues pruned to eliminate duplicates Z: 6 2.657 2.095 -0.015 0.279 0.600 0.000 CA 1.232 6 residues pruned to eliminate duplicates Z: 10 5.037 1.988 0.207 0.178 0.778 0.111 CA 1.328 10 residues pruned to eliminate duplicates Z: 27 15.474 2.114 0.249 0.341 0.885 0.423 CB 1.545 27 residues pruned to eliminate duplicates Z: 36 17.399 2.084 0.245 0.381 0.857 0.457 CA 1.502 36 residues pruned to eliminate duplicates Z: 34 17.438 2.123 0.315 0.348 0.818 0.545 CA 1.567 34 residues pruned to eliminate duplicates Z: 15 9.757 2.155 0.316 0.264 0.857 0.357 CA 1.404 15 residues pruned to eliminate duplicates Z: 15 13.709 2.165 0.459 0.285 0.929 0.500 CA 1.591 15 residues pruned to eliminate duplicates Z: 15 14.649 2.191 0.492 0.300 0.929 0.429 CA 1.613 17 residues pruned to eliminate duplicates Z: 29 19.770 2.123 0.337 0.807 0.893 0.607 CA 1.128 29 residues pruned to eliminate duplicates Z: 10 12.567 2.209 0.466 0.670 1.000 0.444 CA 1.106 10 residues pruned to eliminate duplicates Z: 11 13.850 2.146 0.626 0.629 1.000 0.400 CA 1.112 11 residues pruned to eliminate duplicates Z: 30 29.536 2.182 0.509 0.816 0.966 0.483 CA 1.312 30 residues pruned to eliminate duplicates Z: 32 25.283 2.138 0.445 0.788 1.000 0.710 CA 1.141 32 residues pruned to eliminate duplicates Z: 29 28.863 2.145 0.726 0.785 0.964 0.607 CA 1.189 26 residues pruned to eliminate duplicates Z: 29 26.947 2.179 0.529 0.834 1.000 0.643 CA 1.145 29 residues pruned to eliminate duplicates Z: 34 30.140 2.083 0.654 0.739 1.000 0.667 CA 1.230 34 residues pruned to eliminate duplicates Z: 32 32.082 2.121 0.756 0.770 1.000 0.613 CA 1.219 32 residues pruned to eliminate duplicates Z: 31 27.777 2.121 0.633 0.802 0.967 0.633 CA 1.164 31 residues pruned to eliminate duplicates Z: 29 29.853 2.131 0.686 0.860 0.964 0.607 CA 1.198 29 residues pruned to eliminate duplicates Z: 29 29.731 2.186 0.691 0.867 0.964 0.607 CA 1.153 29 residues pruned to eliminate duplicates Z: 18 22.651 2.205 0.796 0.901 0.882 0.706 CA 1.122 18 residues pruned to eliminate duplicates Z: 25 33.247 2.212 0.838 0.845 0.958 0.625 CA 1.295 25 residues pruned to eliminate duplicates Z: 32 25.906 2.111 0.469 0.752 1.000 0.484 CA 1.199 32 residues pruned to eliminate duplicates Z: 24 27.901 2.192 0.591 0.829 1.000 0.609 CA 1.255 24 residues pruned to eliminate duplicates Z: 27 29.588 2.135 0.656 0.862 0.962 0.577 CA 1.253 27 residues pruned to eliminate duplicates Z: 20 27.421 2.145 0.766 0.878 0.947 0.632 CA 1.272 20 residues pruned to eliminate duplicates Z: 30 32.097 2.151 0.777 0.812 0.966 0.448 CA 1.232 30 residues pruned to eliminate duplicates Z: 21 28.651 2.148 0.944 0.870 0.900 0.450 CA 1.245 21 residues pruned to eliminate duplicates Z: 28 27.448 2.148 0.827 0.785 0.852 0.296 CA 1.230 28 residues pruned to eliminate duplicates Z: 31 32.840 2.170 0.820 0.797 0.933 0.433 CA 1.254 31 residues pruned to eliminate duplicates Z: 30 30.265 2.146 0.804 0.793 0.897 0.414 CA 1.252 30 residues pruned to eliminate duplicates Z: 31 29.506 2.128 0.767 0.829 0.833 0.533 CA 1.293 31 residues pruned to eliminate duplicates Z: 33 31.745 2.109 0.817 0.770 0.906 0.469 CA 1.272 32 residues pruned to eliminate duplicates Z: 30 33.273 2.143 0.788 0.816 0.966 0.552 CA 1.269 30 residues pruned to eliminate duplicates Z: 13 18.140 2.019 0.773 0.715 0.833 0.500 CA 1.445 13 residues pruned to eliminate duplicates Z: 11 12.464 1.879 0.683 0.585 0.900 0.300 CA 1.276 12 residues pruned to eliminate duplicates 142 residues left after pruning, divided into chains as follows: A: 23 B: 6 C: 30 D: 16 E: 34 F: 33 CC for partial structure against native data = 15.74 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.725 for dens.mod. cycle 1 = 0.300, Contrast = 0.644, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.760, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.773, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.779, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.782, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.784, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.786, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.787, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.788, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1503 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 208 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 27.964 2.342 0.461 0.555 0.955 0.591 CB 1.730 B: 23 23.306 2.237 0.428 0.520 0.909 0.682 CB 1.678 23 residues pruned to eliminate duplicates C: 31 26.920 2.160 0.466 0.558 0.967 0.700 CB 1.517 23 residues pruned to eliminate duplicates D: 7 8.065 2.127 0.266 0.522 0.667 0.333 CB 1.795 E: 24 22.983 2.249 0.383 0.526 0.913 0.652 CB 1.645 24 residues pruned to eliminate duplicates F: 33 22.883 2.052 0.515 0.442 0.906 0.469 CA 1.525 33 residues pruned to eliminate duplicates G: 22 26.960 2.330 0.531 0.538 0.952 0.762 CA 1.668 22 residues pruned to eliminate duplicates H: 26 22.354 2.238 0.367 0.497 0.880 0.600 CA 1.665 26 residues pruned to eliminate duplicates I: 6 15.138 2.059 0.612 0.800 1.000 1.000 CA 1.569 6 residues pruned to eliminate duplicates J: 34 15.527 2.150 0.163 0.269 0.879 0.394 CA 1.600 7 residues pruned to eliminate duplicates K: 28 26.090 2.189 0.462 0.857 0.963 0.556 CA 1.201 L: 22 31.500 1.993 0.877 0.897 1.000 0.667 CA 1.315 26 residues pruned to eliminate duplicates M: 8 5.422 1.900 0.296 0.495 0.857 0.571 CA 0.976 N: 7 4.657 1.723 -0.145 0.722 1.000 0.500 CA 1.056 O: 29 29.949 2.123 0.613 0.904 0.964 0.714 CA 1.221 26 residues pruned to eliminate duplicates P: 36 20.566 2.145 0.381 0.345 0.943 0.457 CA 1.473 31 residues pruned to eliminate duplicates Q: 16 14.054 2.135 0.273 0.587 0.867 0.400 CA 1.417 R: 26 34.183 2.185 0.883 0.914 0.920 0.400 CA 1.277 27 residues pruned to eliminate duplicates S: 6 9.123 1.997 0.725 0.675 0.800 0.800 CA 1.260 T: 28 22.201 2.191 0.477 0.441 0.889 0.519 CB 1.578 28 residues pruned to eliminate duplicates U: 35 18.766 2.114 0.246 0.375 0.912 0.676 CA 1.532 27 residues pruned to eliminate duplicates V: 8 10.434 1.965 0.255 0.731 1.000 0.714 CA 1.299 6 residues pruned to eliminate duplicates W: 17 19.633 2.183 0.519 0.868 0.812 0.562 CA 1.331 17 residues pruned to eliminate duplicates X: 16 12.708 2.177 0.136 0.557 0.867 0.467 CA 1.447 16 residues pruned to eliminate duplicates Y: 22 8.847 1.848 0.523 0.419 0.857 0.524 CA 0.871 22 residues pruned to eliminate duplicates Z: 25 19.845 2.188 0.401 0.457 0.875 0.625 CB 1.579 25 residues pruned to eliminate duplicates Z: 36 19.534 2.134 0.362 0.356 0.886 0.514 CA 1.498 21 residues pruned to eliminate duplicates Z: 16 9.543 1.932 0.190 0.505 0.867 0.533 CA 1.230 14 residues pruned to eliminate duplicates Z: 7 10.699 2.000 0.525 0.633 0.833 0.667 CB 1.517 9 residues pruned to eliminate duplicates Z: 36 20.070 2.104 0.267 0.369 0.943 0.486 CA 1.554 34 residues pruned to eliminate duplicates Z: 14 10.351 2.179 0.021 0.499 1.000 0.462 CA 1.291 14 residues pruned to eliminate duplicates Z: 7 3.979 1.684 -0.043 0.660 0.833 0.667 N 1.043 Z: 29 32.555 2.165 0.781 0.894 0.964 0.464 CA 1.187 26 residues pruned to eliminate duplicates Z: 31 18.069 2.098 0.322 0.334 0.867 0.567 CA 1.646 29 residues pruned to eliminate duplicates Z: 31 24.399 2.159 0.494 0.534 0.867 0.633 CB 1.541 31 residues pruned to eliminate duplicates Z: 7 4.630 1.799 0.125 0.492 1.000 0.667 CB 0.941 Z: 35 21.427 2.115 0.395 0.367 0.912 0.500 CA 1.576 35 residues pruned to eliminate duplicates Z: 34 22.662 2.150 0.338 0.398 0.970 0.545 CA 1.575 29 residues pruned to eliminate duplicates Z: 7 3.770 2.095 -0.140 0.248 0.667 0.667 CA 1.712 Z: 27 18.218 2.066 0.450 0.481 0.846 0.615 CA 1.436 27 residues pruned to eliminate duplicates Z: 12 16.883 2.131 0.374 0.621 0.909 0.727 CA 1.706 12 residues pruned to eliminate duplicates Z: 21 27.005 2.340 0.534 0.529 1.000 0.750 CB 1.634 21 residues pruned to eliminate duplicates Z: 36 19.931 2.157 0.288 0.379 0.914 0.543 CA 1.508 43 residues pruned to eliminate duplicates Z: 8 7.621 1.669 0.681 0.559 0.857 0.714 N 1.131 8 residues pruned to eliminate duplicates Z: 14 15.030 2.008 0.424 0.599 0.923 0.692 CB 1.438 14 residues pruned to eliminate duplicates Z: 6 3.123 1.594 -0.215 0.337 1.000 0.400 C 1.334 Z: 21 15.536 2.153 0.320 0.330 0.950 0.450 CA 1.550 22 residues pruned to eliminate duplicates Z: 16 13.619 2.109 0.361 0.456 0.933 0.733 CB 1.373 16 residues pruned to eliminate duplicates Z: 6 3.511 1.570 0.232 0.818 1.000 0.800 N 0.616 Z: 30 18.749 2.041 0.339 0.465 0.897 0.448 CA 1.473 30 residues pruned to eliminate duplicates Z: 36 22.081 2.105 0.431 0.378 0.914 0.486 CA 1.544 36 residues pruned to eliminate duplicates Z: 11 11.288 2.205 0.104 0.686 0.900 0.600 CA 1.375 11 residues pruned to eliminate duplicates Z: 6 10.507 1.860 0.290 0.815 1.000 0.800 N 1.490 Z: 14 9.753 1.742 0.420 0.525 0.846 0.615 CA 1.261 14 residues pruned to eliminate duplicates Z: 35 21.022 2.198 0.194 0.401 0.941 0.529 CA 1.620 35 residues pruned to eliminate duplicates Z: 19 14.885 1.859 0.345 0.529 0.889 0.611 CA 1.534 19 residues pruned to eliminate duplicates Z: 37 18.565 2.123 0.264 0.327 0.917 0.528 CA 1.519 37 residues pruned to eliminate duplicates Z: 13 8.873 2.088 -0.066 0.561 0.917 0.500 CA 1.350 13 residues pruned to eliminate duplicates Z: 21 18.669 2.184 0.452 0.926 0.900 0.650 CA 1.026 21 residues pruned to eliminate duplicates Z: 26 28.216 2.205 0.680 0.897 1.000 0.640 CA 1.090 26 residues pruned to eliminate duplicates Z: 22 23.529 2.200 0.560 0.915 0.857 0.571 CA 1.233 22 residues pruned to eliminate duplicates Z: 7 2.731 1.527 0.214 0.611 0.833 0.500 CB 0.649 Z: 46 27.727 2.039 0.469 0.617 0.933 0.689 CA 1.325 53 residues pruned to eliminate duplicates Z: 13 14.250 1.930 0.509 0.648 0.833 0.750 CA 1.476 13 residues pruned to eliminate duplicates Z: 16 25.689 2.294 0.401 0.643 1.000 0.667 CB 1.806 16 residues pruned to eliminate duplicates Z: 11 14.218 1.936 0.581 0.572 1.000 0.800 CB 1.370 11 residues pruned to eliminate duplicates Z: 15 8.550 2.025 0.182 0.579 0.786 0.643 CA 1.127 12 residues pruned to eliminate duplicates Z: 7 8.038 1.980 0.160 0.722 1.000 0.833 CA 1.169 Z: 12 19.152 2.040 0.749 0.895 0.909 0.364 CA 1.276 12 residues pruned to eliminate duplicates Z: 25 9.761 1.773 0.215 0.328 0.875 0.458 CB 1.277 15 residues pruned to eliminate duplicates Z: 6 4.855 1.299 1.024 0.768 1.000 0.600 N 0.651 6 residues pruned to eliminate duplicates Z: 7 2.980 1.660 0.345 0.347 0.667 0.333 CB 0.964 7 residues pruned to eliminate duplicates Z: 26 18.213 2.050 0.496 0.429 0.920 0.600 CA 1.389 26 residues pruned to eliminate duplicates Z: 13 9.109 1.847 0.440 0.509 0.833 0.583 CB 1.175 13 residues pruned to eliminate duplicates Z: 28 29.646 2.127 0.560 0.883 1.000 0.704 CA 1.244 28 residues pruned to eliminate duplicates Z: 7 7.142 1.781 0.171 0.846 0.833 0.333 CB 1.247 7 residues pruned to eliminate duplicates Z: 32 23.793 2.093 0.502 0.510 0.903 0.484 CA 1.491 32 residues pruned to eliminate duplicates Z: 16 10.618 2.018 0.160 0.528 0.933 0.467 CA 1.221 16 residues pruned to eliminate duplicates Z: 8 3.112 1.509 0.353 0.443 0.857 0.429 CB 0.713 8 residues pruned to eliminate duplicates Z: 20 23.431 2.097 0.661 0.859 0.947 0.474 CA 1.198 20 residues pruned to eliminate duplicates Z: 18 19.560 2.209 0.605 0.916 0.941 0.824 CA 1.004 18 residues pruned to eliminate duplicates Z: 24 11.769 1.996 0.161 0.474 0.826 0.522 CB 1.316 27 residues pruned to eliminate duplicates Z: 35 21.759 2.181 0.339 0.403 0.912 0.559 CA 1.552 36 residues pruned to eliminate duplicates Z: 14 4.440 1.778 0.494 0.207 0.692 0.462 CA 0.947 14 residues pruned to eliminate duplicates Z: 12 10.967 1.940 0.332 0.586 1.000 0.545 CA 1.179 12 residues pruned to eliminate duplicates Z: 8 3.941 1.635 -0.223 0.673 1.000 0.857 C 1.000 Z: 6 6.264 2.149 0.091 0.582 0.800 0.800 CB 1.380 6 residues pruned to eliminate duplicates Z: 35 17.429 2.088 0.321 0.333 0.912 0.529 CA 1.427 26 residues pruned to eliminate duplicates Z: 34 20.178 2.203 0.252 0.406 0.879 0.606 CA 1.600 34 residues pruned to eliminate duplicates Z: 10 4.615 1.544 0.438 0.467 0.667 0.444 CB 1.075 Z: 28 25.944 2.179 0.592 0.876 0.963 0.593 CA 1.087 28 residues pruned to eliminate duplicates Z: 15 9.615 1.699 0.469 0.425 0.857 0.500 CB 1.298 23 residues pruned to eliminate duplicates Z: 17 11.261 2.066 0.156 0.472 0.812 0.562 CB 1.492 17 residues pruned to eliminate duplicates Z: 7 4.615 1.905 -0.344 0.788 1.000 0.667 CB 1.170 7 residues pruned to eliminate duplicates Z: 36 15.176 1.937 0.338 0.341 0.857 0.571 CA 1.373 32 residues pruned to eliminate duplicates Z: 11 4.175 1.484 0.416 0.445 0.900 0.600 CB 0.739 Z: 16 8.986 1.942 0.288 0.493 0.733 0.400 CB 1.273 16 residues pruned to eliminate duplicates Z: 35 17.464 2.123 0.245 0.391 0.912 0.588 CA 1.394 33 residues pruned to eliminate duplicates Z: 11 5.303 1.906 0.313 0.492 0.700 0.400 CA 0.965 11 residues pruned to eliminate duplicates Z: 8 4.627 1.624 -0.081 0.576 0.857 0.714 C 1.270 7 residues pruned to eliminate duplicates Z: 8 4.214 1.436 0.796 0.359 0.714 0.714 N 1.006 Z: 6 2.794 1.523 0.309 0.366 1.000 0.400 O 0.724 6 residues pruned to eliminate duplicates Z: 9 6.323 1.695 0.451 0.463 0.875 0.625 CB 1.079 Z: 8 3.930 1.892 0.381 0.436 0.714 0.571 CB 0.850 Z: 9 6.358 1.865 0.335 0.477 0.875 0.625 CA 1.056 Z: 24 20.941 2.077 0.609 0.917 1.000 0.870 CA 0.922 24 residues pruned to eliminate duplicates Z: 8 4.221 1.909 -0.176 0.395 0.857 0.571 CB 1.322 8 residues pruned to eliminate duplicates Z: 6 2.452 1.659 -0.188 0.673 1.000 0.600 CB 0.694 Z: 25 32.286 2.199 0.877 0.936 0.917 0.625 CA 1.213 25 residues pruned to eliminate duplicates Z: 23 26.755 2.051 0.710 0.785 0.955 0.545 CA 1.326 23 residues pruned to eliminate duplicates Z: 33 22.853 1.982 0.639 0.619 0.875 0.562 CA 1.270 33 residues pruned to eliminate duplicates Z: 8 5.614 1.759 0.236 0.618 1.000 0.714 CB 0.872 6 0.468 1.632 -0.354 0.576 1.000 0.800 CB 0.185 ? Z: 6 2.521 1.447 0.128 0.393 0.800 0.400 CB 0.966 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 10.585 2.153 0.313 0.536 1.000 0.571 CA 1.367 9 residues pruned to eliminate duplicates Z: 6 4.570 1.739 0.442 0.333 1.000 0.600 CB 0.978 Z: 6 3.462 1.753 0.584 0.444 1.000 0.400 CA 0.591 6 residues pruned to eliminate duplicates Z: 18 12.779 2.079 0.320 0.487 0.824 0.471 CA 1.390 18 residues pruned to eliminate duplicates Z: 25 15.086 2.082 0.206 0.497 0.875 0.417 CB 1.406 25 residues pruned to eliminate duplicates Z: 24 12.491 2.079 0.078 0.426 0.826 0.391 CB 1.518 28 residues pruned to eliminate duplicates Z: 6 3.646 1.956 0.233 0.297 0.800 0.200 CB 1.060 6 residues pruned to eliminate duplicates Z: 16 13.570 2.187 0.114 0.506 0.933 0.600 CA 1.531 16 residues pruned to eliminate duplicates Z: 26 16.482 2.081 0.210 0.506 0.920 0.560 CB 1.414 26 residues pruned to eliminate duplicates Z: 6 2.373 1.992 0.108 0.398 0.600 0.200 CA 0.892 6 residues pruned to eliminate duplicates Z: 9 6.528 1.868 0.764 0.410 0.750 0.375 CA 1.026 10 residues pruned to eliminate duplicates Z: 7 8.545 1.593 0.930 0.444 1.000 0.667 CA 1.203 7 residues pruned to eliminate duplicates Z: 7 6.820 1.905 0.457 0.435 1.000 0.667 CA 1.072 7 residues pruned to eliminate duplicates Z: 9 5.727 1.778 0.291 0.411 0.750 0.625 N 1.290 9 residues pruned to eliminate duplicates Z: 32 27.651 2.166 0.561 0.530 0.903 0.710 CA 1.579 38 residues pruned to eliminate duplicates Z: 6 2.599 1.886 -0.116 0.195 0.800 0.400 CA 1.254 6 residues pruned to eliminate duplicates Z: 32 21.515 2.137 0.517 0.387 0.871 0.516 CB 1.543 32 residues pruned to eliminate duplicates Z: 23 29.860 2.379 0.586 0.471 1.000 0.636 CB 1.737 23 residues pruned to eliminate duplicates Z: 23 29.453 2.398 0.461 0.531 1.000 0.682 CA 1.738 23 residues pruned to eliminate duplicates Z: 24 27.532 2.302 0.535 0.508 0.957 0.652 CA 1.685 24 residues pruned to eliminate duplicates Z: 26 17.710 2.221 0.376 0.430 0.800 0.520 CB 1.558 26 residues pruned to eliminate duplicates Z: 25 24.848 2.247 0.479 0.463 0.958 0.708 CB 1.654 25 residues pruned to eliminate duplicates Z: 25 25.066 2.263 0.506 0.501 0.917 0.625 CB 1.637 25 residues pruned to eliminate duplicates Z: 26 24.217 2.228 0.507 0.457 0.920 0.600 CB 1.639 26 residues pruned to eliminate duplicates Z: 23 32.929 2.381 0.605 0.579 1.000 0.818 CA 1.702 23 residues pruned to eliminate duplicates Z: 7 5.090 1.973 0.596 0.512 0.667 0.333 CA 0.979 7 residues pruned to eliminate duplicates Z: 17 9.851 2.050 0.249 0.469 0.750 0.375 CA 1.324 17 residues pruned to eliminate duplicates Z: 19 9.874 2.013 0.162 0.473 0.944 0.444 CA 1.083 19 residues pruned to eliminate duplicates Z: 18 10.464 2.073 0.053 0.592 0.882 0.412 CA 1.207 18 residues pruned to eliminate duplicates Z: 19 10.966 1.983 0.368 0.534 0.889 0.556 CA 1.036 19 residues pruned to eliminate duplicates Z: 7 6.498 1.987 0.186 0.531 1.000 0.667 CA 1.091 7 residues pruned to eliminate duplicates Z: 19 7.789 1.826 0.258 0.403 0.778 0.500 CA 1.138 19 residues pruned to eliminate duplicates Z: 18 8.229 1.964 0.043 0.445 0.824 0.353 CB 1.251 18 residues pruned to eliminate duplicates Z: 15 11.612 2.137 0.397 0.555 0.786 0.571 CA 1.254 15 residues pruned to eliminate duplicates Z: 34 17.976 2.150 0.187 0.404 0.879 0.545 CA 1.543 34 residues pruned to eliminate duplicates Z: 34 22.112 2.213 0.270 0.428 0.909 0.515 CA 1.624 34 residues pruned to eliminate duplicates Z: 35 21.657 2.195 0.315 0.388 0.941 0.500 CA 1.539 35 residues pruned to eliminate duplicates Z: 34 20.424 2.222 0.284 0.383 0.909 0.455 CA 1.551 34 residues pruned to eliminate duplicates Z: 34 22.195 2.227 0.278 0.433 0.939 0.576 CA 1.549 19 residues pruned to eliminate duplicates Z: 6 7.445 1.883 0.428 0.475 1.000 0.600 CA 1.270 Z: 6 3.271 1.826 -0.007 0.205 0.800 0.200 CB 1.430 Z: 6 3.339 1.422 0.763 0.315 0.800 0.600 N 0.914 6 residues pruned to eliminate duplicates Z: 35 16.734 2.185 0.230 0.337 0.824 0.441 CA 1.549 47 residues pruned to eliminate duplicates Z: 35 19.424 2.205 0.208 0.358 0.882 0.559 CA 1.652 35 residues pruned to eliminate duplicates Z: 35 22.233 2.206 0.297 0.398 0.912 0.588 CA 1.627 33 residues pruned to eliminate duplicates Z: 6 4.796 1.949 0.444 0.292 1.000 0.400 CA 0.962 6 residues pruned to eliminate duplicates Z: 36 21.479 2.162 0.264 0.360 0.914 0.600 CA 1.690 36 residues pruned to eliminate duplicates Z: 8 6.215 1.902 0.267 0.455 1.000 0.571 CA 1.021 Z: 9 4.229 1.715 0.213 0.473 0.750 0.625 CA 0.985 9 residues pruned to eliminate duplicates Z: 35 20.551 2.196 0.357 0.364 0.882 0.529 CA 1.551 21 residues pruned to eliminate duplicates Z: 6 4.754 1.988 -0.069 0.302 1.000 0.800 CA 1.432 6 residues pruned to eliminate duplicates Z: 36 19.227 2.151 0.251 0.358 0.914 0.486 CA 1.540 36 residues pruned to eliminate duplicates Z: 20 16.453 2.135 0.421 0.378 0.947 0.474 CB 1.495 20 residues pruned to eliminate duplicates Z: 36 19.933 2.153 0.340 0.408 0.914 0.629 CA 1.408 18 residues pruned to eliminate duplicates Z: 7 7.756 1.765 0.391 0.449 1.000 0.333 CB 1.360 Z: 17 17.827 2.087 0.516 0.692 1.000 0.438 CA 1.182 17 residues pruned to eliminate duplicates Z: 34 34.231 2.182 0.604 0.755 0.970 0.545 CA 1.398 51 residues pruned to eliminate duplicates Z: 28 31.648 2.130 0.792 0.884 0.963 0.630 CA 1.197 28 residues pruned to eliminate duplicates Z: 10 11.310 2.145 0.543 0.650 0.889 0.444 CA 1.114 10 residues pruned to eliminate duplicates Z: 35 26.787 2.111 0.534 0.710 0.941 0.588 CA 1.246 35 residues pruned to eliminate duplicates Z: 14 12.893 2.148 0.431 0.488 0.923 0.462 CA 1.277 14 residues pruned to eliminate duplicates Z: 33 30.318 2.157 0.541 0.743 1.000 0.688 CA 1.297 33 residues pruned to eliminate duplicates Z: 33 30.058 2.178 0.540 0.741 0.969 0.594 CA 1.317 33 residues pruned to eliminate duplicates Z: 29 30.593 2.165 0.753 0.810 0.929 0.571 CA 1.252 29 residues pruned to eliminate duplicates Z: 33 33.852 2.151 0.817 0.761 0.906 0.469 CA 1.340 34 residues pruned to eliminate duplicates Z: 27 28.435 2.215 0.680 0.896 0.923 0.500 CA 1.163 27 residues pruned to eliminate duplicates Z: 34 35.964 2.134 0.833 0.769 0.939 0.303 CA 1.343 32 residues pruned to eliminate duplicates Z: 23 33.651 2.260 0.857 0.937 0.955 0.636 CA 1.246 23 residues pruned to eliminate duplicates Z: 22 27.676 2.137 0.792 0.852 0.952 0.429 CA 1.225 23 residues pruned to eliminate duplicates Z: 19 24.819 2.168 0.696 0.855 0.889 0.667 CA 1.321 19 residues pruned to eliminate duplicates Z: 34 32.493 2.162 0.703 0.746 0.909 0.424 CA 1.356 34 residues pruned to eliminate duplicates Z: 21 30.903 2.237 0.799 0.842 0.950 0.300 CA 1.346 21 residues pruned to eliminate duplicates Z: 28 31.163 2.167 0.689 0.895 0.963 0.481 CA 1.219 28 residues pruned to eliminate duplicates Z: 34 40.886 2.170 0.765 0.762 1.000 0.394 CA 1.472 34 residues pruned to eliminate duplicates Z: 21 30.003 2.197 0.764 0.892 0.950 0.500 CA 1.309 21 residues pruned to eliminate duplicates Z: 19 25.824 2.125 0.883 0.801 0.889 0.500 CA 1.315 19 residues pruned to eliminate duplicates Z: 35 32.619 2.126 0.782 0.752 0.912 0.559 CA 1.294 35 residues pruned to eliminate duplicates Z: 21 29.342 2.176 0.955 0.876 0.850 0.350 CA 1.318 21 residues pruned to eliminate duplicates Z: 34 37.307 2.147 0.796 0.750 0.939 0.424 CA 1.434 34 residues pruned to eliminate duplicates Z: 35 31.662 2.069 0.680 0.726 0.941 0.235 CA 1.354 35 residues pruned to eliminate duplicates Z: 23 22.103 1.998 0.749 0.676 0.773 0.273 CA 1.484 23 residues pruned to eliminate duplicates Z: 33 37.258 2.151 0.808 0.746 0.969 0.406 CA 1.402 33 residues pruned to eliminate duplicates Z: 20 25.289 2.096 0.943 0.754 0.842 0.316 CA 1.349 20 residues pruned to eliminate duplicates 137 residues left after pruning, divided into chains as follows: A: 7 B: 16 C: 9 D: 6 E: 31 F: 34 G: 34 CC for partial structure against native data = 13.92 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.615, Connect. = 0.731 for dens.mod. cycle 1 = 0.300, Contrast = 0.654, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.764, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.780, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.786, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.790, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.792, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.793, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.794, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.794, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1538 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 207 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 12.382 2.047 0.270 0.308 0.895 0.316 CB 1.512 B: 27 20.464 2.232 0.348 0.474 0.923 0.538 CB 1.483 C: 7 15.771 2.173 0.575 0.596 1.000 0.833 CA 1.717 D: 13 15.558 2.345 0.543 0.467 0.917 0.583 CA 1.401 13 residues pruned to eliminate duplicates E: 32 21.856 2.166 0.421 0.434 0.903 0.581 CA 1.513 35 residues pruned to eliminate duplicates F: 8 6.372 1.973 -0.134 0.561 0.857 0.286 CA 1.550 G: 24 22.510 2.255 0.335 0.555 0.913 0.609 CA 1.619 24 residues pruned to eliminate duplicates H: 14 12.504 1.999 0.688 0.448 0.769 0.615 CA 1.409 14 residues pruned to eliminate duplicates I: 35 20.886 2.142 0.296 0.391 0.941 0.500 CA 1.539 20 residues pruned to eliminate duplicates J: 32 20.936 2.138 0.532 0.473 0.774 0.613 CB 1.524 32 residues pruned to eliminate duplicates K: 6 2.911 1.642 -0.194 0.420 0.800 0.600 C 1.337 L: 7 9.781 2.011 0.753 0.515 0.833 0.833 CA 1.339 7 residues pruned to eliminate duplicates M: 24 33.831 2.237 0.663 0.901 1.000 0.696 CA 1.353 N: 25 27.243 2.200 0.547 0.874 0.958 0.750 CA 1.241 25 residues pruned to eliminate duplicates O: 35 24.681 2.209 0.453 0.345 1.000 0.559 CA 1.562 24 residues pruned to eliminate duplicates P: 9 12.159 2.097 0.331 0.443 1.000 0.500 CB 1.634 9 residues pruned to eliminate duplicates Q: 26 35.320 2.215 0.745 0.912 1.000 0.600 CA 1.295 24 residues pruned to eliminate duplicates R: 23 27.516 2.305 0.479 0.541 1.000 0.636 CA 1.653 23 residues pruned to eliminate duplicates S: 23 23.624 2.289 0.326 0.520 1.000 0.636 CA 1.627 23 residues pruned to eliminate duplicates T: 26 17.345 2.067 0.488 0.442 0.920 0.640 CA 1.301 26 residues pruned to eliminate duplicates U: 19 16.860 2.168 0.384 0.337 1.000 0.556 CA 1.583 11 residues pruned to eliminate duplicates V: 6 7.692 2.050 0.359 0.485 0.800 0.800 N 1.566 W: 10 8.191 1.639 0.527 0.721 1.000 0.667 CB 0.894 X: 17 16.426 1.947 0.573 0.514 0.875 0.688 CB 1.511 17 residues pruned to eliminate duplicates Y: 22 29.098 2.316 0.570 0.597 1.000 0.762 CA 1.593 23 residues pruned to eliminate duplicates Z: 24 28.086 2.198 0.810 0.912 0.870 0.217 CA 1.199 24 residues pruned to eliminate duplicates Z: 27 31.207 2.193 0.672 0.920 0.923 0.654 CA 1.274 27 residues pruned to eliminate duplicates Z: 10 6.754 1.978 0.049 0.463 0.889 0.778 CB 1.267 8 residues pruned to eliminate duplicates Z: 26 31.877 2.230 0.702 0.901 0.960 0.480 CA 1.249 26 residues pruned to eliminate duplicates Z: 14 14.533 2.142 0.531 0.500 0.923 0.692 CA 1.331 14 residues pruned to eliminate duplicates Z: 6 3.158 1.663 -0.258 0.373 1.000 0.400 C 1.311 6 residues pruned to eliminate duplicates Z: 19 26.992 2.163 0.776 0.869 0.944 0.722 CA 1.281 19 residues pruned to eliminate duplicates Z: 9 6.976 1.772 0.424 0.572 0.875 0.500 CB 1.042 7 residues pruned to eliminate duplicates Z: 12 6.527 2.106 0.170 0.580 0.727 0.273 CA 1.017 Z: 25 19.155 2.130 0.483 0.456 0.917 0.583 CA 1.413 25 residues pruned to eliminate duplicates Z: 18 25.102 2.192 0.790 0.922 0.824 0.471 CA 1.325 18 residues pruned to eliminate duplicates Z: 14 13.661 2.020 0.532 0.412 0.923 0.615 CA 1.454 14 residues pruned to eliminate duplicates Z: 12 11.936 1.977 0.273 0.587 0.909 0.636 CA 1.447 12 residues pruned to eliminate duplicates Z: 8 9.531 1.927 -0.020 0.788 1.000 0.857 CA 1.480 6 residues pruned to eliminate duplicates Z: 27 34.714 2.150 0.757 0.890 1.000 0.654 CA 1.297 25 residues pruned to eliminate duplicates Z: 24 33.901 2.220 0.910 0.904 0.957 0.609 CA 1.241 24 residues pruned to eliminate duplicates Z: 25 33.297 2.247 0.716 0.918 1.000 0.667 CA 1.243 25 residues pruned to eliminate duplicates Z: 18 18.259 2.204 0.489 0.367 0.941 0.529 CA 1.654 19 residues pruned to eliminate duplicates Z: 7 4.106 1.744 -0.020 0.471 0.833 0.667 CB 1.212 7 residues pruned to eliminate duplicates Z: 9 8.161 1.993 0.035 0.576 0.875 0.500 CB 1.485 9 residues pruned to eliminate duplicates Z: 23 18.259 2.209 0.345 0.479 0.909 0.591 CA 1.472 23 residues pruned to eliminate duplicates Z: 10 5.080 1.883 0.062 0.383 0.667 0.444 CB 1.439 Z: 24 17.727 2.236 0.242 0.382 1.000 0.696 CA 1.509 19 residues pruned to eliminate duplicates Z: 7 3.516 1.710 0.077 0.542 0.833 0.667 CB 0.897 Z: 17 19.804 2.239 0.419 0.610 0.875 0.750 CA 1.604 17 residues pruned to eliminate duplicates Z: 25 24.517 2.180 0.505 0.549 0.958 0.542 CA 1.518 22 residues pruned to eliminate duplicates Z: 15 14.433 2.261 0.223 0.513 0.929 0.571 CA 1.482 15 residues pruned to eliminate duplicates Z: 26 26.228 2.128 0.529 0.854 0.920 0.600 CA 1.294 26 residues pruned to eliminate duplicates Z: 12 13.455 2.050 0.171 0.603 0.909 0.636 CB 1.686 12 residues pruned to eliminate duplicates Z: 20 24.469 2.120 0.711 0.897 0.842 0.474 CA 1.316 20 residues pruned to eliminate duplicates Z: 7 3.502 1.922 -0.081 0.234 1.000 0.667 CA 1.103 7 residues pruned to eliminate duplicates Z: 8 8.584 1.709 0.568 0.787 0.714 0.429 CB 1.318 Z: 23 26.666 2.247 0.661 0.922 0.955 0.773 CA 1.122 23 residues pruned to eliminate duplicates Z: 26 29.495 2.203 0.793 0.873 0.960 0.840 CA 1.134 26 residues pruned to eliminate duplicates Z: 24 23.027 2.143 0.543 0.890 0.870 0.435 CA 1.201 24 residues pruned to eliminate duplicates Z: 12 5.502 1.850 -0.016 0.419 0.727 0.455 CA 1.363 11 residues pruned to eliminate duplicates Z: 37 21.812 2.126 0.365 0.376 0.944 0.500 CA 1.514 37 residues pruned to eliminate duplicates Z: 8 8.961 1.867 0.322 0.705 1.000 0.429 CB 1.139 8 residues pruned to eliminate duplicates Z: 23 27.603 2.233 0.738 0.922 1.000 0.909 CA 1.066 23 residues pruned to eliminate duplicates Z: 6 6.094 1.935 -0.056 0.628 1.000 0.600 CB 1.323 6 residues pruned to eliminate duplicates Z: 11 4.724 1.870 -0.061 0.263 0.700 0.500 CA 1.593 11 residues pruned to eliminate duplicates Z: 25 23.019 2.190 0.440 0.565 0.917 0.750 CA 1.526 25 residues pruned to eliminate duplicates Z: 33 17.929 2.191 0.173 0.379 0.875 0.469 CA 1.603 23 residues pruned to eliminate duplicates Z: 6 3.451 1.646 -0.002 0.702 1.000 0.600 CB 0.781 6 residues pruned to eliminate duplicates Z: 36 19.520 2.134 0.288 0.309 0.943 0.543 CA 1.574 36 residues pruned to eliminate duplicates Z: 23 18.527 2.210 0.177 0.531 0.909 0.636 CA 1.621 23 residues pruned to eliminate duplicates Z: 8 3.762 1.598 0.402 0.431 0.714 0.286 CB 0.954 Z: 27 16.638 2.072 0.390 0.307 0.923 0.462 CA 1.520 27 residues pruned to eliminate duplicates Z: 9 4.040 1.663 0.054 0.358 0.750 0.500 CA 1.266 9 residues pruned to eliminate duplicates Z: 15 13.327 2.192 0.193 0.411 1.000 0.429 CA 1.494 15 residues pruned to eliminate duplicates Z: 33 20.453 2.254 0.226 0.396 0.938 0.594 CA 1.557 33 residues pruned to eliminate duplicates Z: 16 14.370 2.110 0.315 0.921 1.000 0.800 CA 0.941 16 residues pruned to eliminate duplicates Z: 9 10.294 1.740 0.920 0.613 0.750 0.500 CB 1.306 Z: 24 24.481 2.173 0.745 0.909 0.870 0.565 CA 1.098 24 residues pruned to eliminate duplicates Z: 6 3.335 1.728 0.284 0.486 0.800 0.600 N 0.852 Z: 11 8.731 1.784 0.467 0.611 1.000 0.500 CB 0.950 11 residues pruned to eliminate duplicates Z: 27 24.757 2.212 0.394 0.867 1.000 0.692 CA 1.151 27 residues pruned to eliminate duplicates Z: 7 2.569 1.438 -0.074 0.406 0.833 0.667 N 1.044 Z: 9 8.535 2.002 -0.008 0.624 0.875 0.875 CA 1.544 14 residues pruned to eliminate duplicates Z: 9 9.023 1.920 0.589 0.530 0.875 0.625 CB 1.160 9 residues pruned to eliminate duplicates Z: 21 12.840 1.947 0.272 0.525 0.900 0.600 CA 1.257 26 residues pruned to eliminate duplicates Z: 33 19.802 2.184 0.355 0.357 0.938 0.500 CA 1.472 24 residues pruned to eliminate duplicates Z: 12 20.669 2.118 0.902 0.793 0.818 0.455 CA 1.462 12 residues pruned to eliminate duplicates Z: 8 11.219 1.822 0.732 0.767 1.000 0.857 CA 1.061 8 residues pruned to eliminate duplicates Z: 12 13.235 2.181 0.295 0.453 1.000 0.455 CA 1.483 12 residues pruned to eliminate duplicates Z: 7 4.821 1.648 0.350 0.793 0.833 0.500 CB 0.821 Z: 14 10.009 1.793 0.315 0.559 1.000 0.615 CB 1.113 14 residues pruned to eliminate duplicates Z: 6 4.772 2.037 0.267 0.561 0.800 0.400 CB 0.974 Z: 17 14.822 2.096 0.244 0.504 0.875 0.688 CA 1.616 17 residues pruned to eliminate duplicates Z: 25 27.672 2.197 0.658 0.877 0.958 0.792 CA 1.176 25 residues pruned to eliminate duplicates Z: 7 4.817 1.669 0.036 0.541 1.000 0.667 CB 1.093 Z: 22 23.793 1.942 1.050 0.753 0.857 0.619 CA 1.214 22 residues pruned to eliminate duplicates Z: 28 23.885 2.000 0.566 0.864 0.963 0.593 CA 1.118 28 residues pruned to eliminate duplicates Z: 27 24.366 2.147 0.547 0.882 0.846 0.462 CA 1.230 27 residues pruned to eliminate duplicates Z: 10 9.964 1.871 0.051 0.760 1.000 0.778 CA 1.340 8 residues pruned to eliminate duplicates Z: 26 16.756 2.206 0.287 0.391 0.880 0.480 CA 1.507 26 residues pruned to eliminate duplicates Z: 35 19.394 2.237 0.309 0.311 0.853 0.412 CB 1.643 29 residues pruned to eliminate duplicates Z: 6 3.527 1.688 0.227 0.247 0.800 0.200 CB 1.275 Z: 6 3.593 1.837 0.022 0.305 1.000 0.400 N 1.064 Z: 27 28.779 2.224 0.715 0.884 0.808 0.385 CA 1.324 27 residues pruned to eliminate duplicates Z: 8 4.510 1.756 0.017 0.741 1.000 0.857 CB 0.769 8 residues pruned to eliminate duplicates Z: 7 8.222 2.133 0.993 0.575 0.833 0.667 CA 0.882 7 residues pruned to eliminate duplicates Z: 13 18.376 2.297 0.431 0.547 1.000 0.667 CB 1.542 13 residues pruned to eliminate duplicates Z: 9 2.987 1.644 0.039 0.444 0.875 0.500 CA 0.748 9 residues pruned to eliminate duplicates Z: 10 3.997 1.800 0.149 0.399 0.889 0.333 CA 0.806 Using tripeptides from previous cycle as seeds Z: 8 6.244 2.006 0.255 0.431 0.857 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 6 4.127 1.633 0.262 0.456 0.800 0.600 CA 1.170 6 residues pruned to eliminate duplicates Z: 7 7.259 1.938 0.174 0.534 1.000 0.500 N 1.260 6 residues pruned to eliminate duplicates Z: 7 6.085 1.737 0.556 0.682 0.833 0.667 N 0.933 7 residues pruned to eliminate duplicates Z: 17 13.916 2.118 0.158 0.539 1.000 0.438 CA 1.364 18 residues pruned to eliminate duplicates Z: 8 6.088 2.156 0.083 0.543 0.857 0.286 CA 1.102 8 residues pruned to eliminate duplicates Z: 16 15.741 2.152 0.353 0.561 1.000 0.467 CA 1.315 16 residues pruned to eliminate duplicates Z: 21 12.868 1.925 0.412 0.534 0.900 0.500 CA 1.138 21 residues pruned to eliminate duplicates Z: 8 5.380 1.824 0.079 0.401 0.857 0.286 CA 1.339 8 residues pruned to eliminate duplicates Z: 9 7.195 2.021 0.288 0.492 0.750 0.500 CA 1.313 9 residues pruned to eliminate duplicates Z: 10 10.029 1.972 0.409 0.487 0.778 0.444 CB 1.567 10 residues pruned to eliminate duplicates Z: 6 2.220 1.530 0.852 0.326 0.400 0.000 CA 1.061 6 residues pruned to eliminate duplicates Z: 12 9.676 1.779 0.373 0.495 0.909 0.455 CB 1.321 12 residues pruned to eliminate duplicates Z: 6 3.471 1.519 0.642 0.647 1.000 0.400 CB 0.542 6 residues pruned to eliminate duplicates Z: 6 2.255 1.966 0.172 0.433 1.000 0.400 CA 0.469 6 residues pruned to eliminate duplicates Z: 8 8.166 2.030 0.541 0.456 0.857 0.286 CA 1.204 8 residues pruned to eliminate duplicates Z: 6 2.098 1.489 0.201 0.313 0.800 0.600 CA 0.806 6 residues pruned to eliminate duplicates Z: 9 11.006 1.965 0.842 0.541 0.750 0.625 CA 1.377 8 residues pruned to eliminate duplicates Z: 6 4.308 1.728 0.865 0.405 0.600 0.600 CA 1.101 6 residues pruned to eliminate duplicates Z: 8 7.403 2.043 0.379 0.449 0.857 0.714 CA 1.220 8 residues pruned to eliminate duplicates Z: 32 21.995 2.169 0.491 0.459 0.871 0.581 CA 1.463 32 residues pruned to eliminate duplicates Z: 32 20.074 2.183 0.375 0.412 0.839 0.516 CA 1.571 32 residues pruned to eliminate duplicates Z: 12 19.980 2.382 0.607 0.549 1.000 0.818 CB 1.500 12 residues pruned to eliminate duplicates Z: 14 14.148 2.346 0.460 0.457 0.923 0.538 CA 1.297 14 residues pruned to eliminate duplicates Z: 23 25.930 2.330 0.543 0.551 0.909 0.591 CA 1.609 23 residues pruned to eliminate duplicates Z: 22 21.420 2.343 0.299 0.543 0.952 0.619 CA 1.546 22 residues pruned to eliminate duplicates Z: 16 13.178 2.244 0.534 0.439 0.800 0.600 CA 1.315 16 residues pruned to eliminate duplicates Z: 12 15.655 2.320 0.352 0.494 1.000 0.727 CA 1.515 12 residues pruned to eliminate duplicates Z: 23 25.943 2.354 0.448 0.559 0.955 0.727 CA 1.606 23 residues pruned to eliminate duplicates Z: 13 13.019 2.235 0.403 0.470 0.917 0.667 CB 1.348 13 residues pruned to eliminate duplicates Z: 30 20.503 2.141 0.384 0.412 0.931 0.621 CA 1.513 30 residues pruned to eliminate duplicates Z: 23 25.341 2.321 0.506 0.550 0.955 0.727 CA 1.542 23 residues pruned to eliminate duplicates Z: 23 28.293 2.321 0.577 0.510 1.000 0.591 CA 1.632 23 residues pruned to eliminate duplicates Z: 23 23.590 2.326 0.417 0.483 0.909 0.727 CA 1.708 23 residues pruned to eliminate duplicates Z: 23 24.786 2.264 0.422 0.527 1.000 0.500 CA 1.598 23 residues pruned to eliminate duplicates Z: 11 14.474 2.219 0.332 0.531 1.000 0.700 CA 1.502 11 residues pruned to eliminate duplicates Z: 23 25.169 2.281 0.522 0.532 0.864 0.773 CB 1.733 23 residues pruned to eliminate duplicates Z: 23 28.006 2.370 0.523 0.562 0.955 0.636 CA 1.632 25 residues pruned to eliminate duplicates Z: 6 4.330 1.535 0.079 0.474 1.000 0.800 CA 1.200 6 residues pruned to eliminate duplicates Z: 11 16.738 2.229 0.320 0.689 0.900 0.800 CA 1.682 11 residues pruned to eliminate duplicates Z: 8 3.557 1.260 0.336 0.448 0.857 0.714 C 0.982 Z: 6 2.675 1.463 0.739 0.255 0.600 0.600 CA 1.039 7 residues pruned to eliminate duplicates Z: 36 20.772 2.166 0.344 0.327 0.914 0.314 CA 1.595 43 residues pruned to eliminate duplicates Z: 36 21.352 2.161 0.338 0.381 0.943 0.543 CA 1.504 36 residues pruned to eliminate duplicates Z: 35 21.447 2.198 0.310 0.354 0.941 0.441 CA 1.588 35 residues pruned to eliminate duplicates Z: 34 22.043 2.261 0.265 0.405 0.970 0.636 CA 1.530 34 residues pruned to eliminate duplicates Z: 35 21.142 2.255 0.298 0.345 0.971 0.588 CA 1.510 35 residues pruned to eliminate duplicates Z: 36 15.620 2.069 0.144 0.265 1.000 0.486 CB 1.459 36 residues pruned to eliminate duplicates Z: 35 20.819 2.270 0.241 0.347 0.971 0.500 CA 1.542 35 residues pruned to eliminate duplicates Z: 26 18.606 2.208 0.334 0.343 0.880 0.320 CA 1.703 26 residues pruned to eliminate duplicates Z: 35 21.060 2.217 0.301 0.395 0.912 0.500 CA 1.534 35 residues pruned to eliminate duplicates Z: 20 19.279 2.176 0.604 0.349 0.947 0.526 CA 1.575 20 residues pruned to eliminate duplicates Z: 19 14.471 2.198 0.411 0.271 0.944 0.389 CA 1.511 19 residues pruned to eliminate duplicates Z: 18 18.514 2.303 0.470 0.311 0.941 0.471 CA 1.737 21 residues pruned to eliminate duplicates Z: 6 6.829 1.818 0.517 0.462 0.800 0.800 C 1.438 6 residues pruned to eliminate duplicates Z: 18 20.792 2.287 0.508 0.344 1.000 0.471 CB 1.732 18 residues pruned to eliminate duplicates Z: 8 4.186 1.522 0.394 0.327 0.714 0.429 C 1.262 8 residues pruned to eliminate duplicates Z: 35 21.708 2.222 0.280 0.355 1.000 0.412 CA 1.530 35 residues pruned to eliminate duplicates Z: 10 12.146 2.059 0.481 0.533 0.889 0.667 CB 1.447 10 residues pruned to eliminate duplicates Z: 33 37.092 2.169 0.658 0.729 1.000 0.594 CA 1.484 41 residues pruned to eliminate duplicates Z: 6 6.808 1.728 0.743 0.406 0.800 0.400 CB 1.394 6 residues pruned to eliminate duplicates Z: 33 36.913 2.229 0.688 0.777 1.000 0.562 CA 1.358 33 residues pruned to eliminate duplicates Z: 30 40.360 2.222 0.724 0.849 1.000 0.690 CA 1.451 30 residues pruned to eliminate duplicates Z: 25 18.152 2.094 0.536 0.781 0.792 0.500 CA 1.136 25 residues pruned to eliminate duplicates Z: 34 40.695 2.219 0.782 0.773 0.970 0.545 CA 1.451 34 residues pruned to eliminate duplicates Z: 35 32.352 2.158 0.629 0.737 0.941 0.559 CA 1.356 35 residues pruned to eliminate duplicates Z: 33 34.451 2.198 0.691 0.763 0.938 0.500 CA 1.384 33 residues pruned to eliminate duplicates Z: 34 38.220 2.216 0.798 0.767 0.939 0.424 CA 1.403 33 residues pruned to eliminate duplicates Z: 23 32.122 2.274 0.727 0.925 1.000 0.636 CA 1.223 23 residues pruned to eliminate duplicates Z: 35 34.182 2.145 0.724 0.729 0.971 0.412 CA 1.329 35 residues pruned to eliminate duplicates Z: 34 38.278 2.194 0.853 0.764 0.939 0.515 CA 1.380 34 residues pruned to eliminate duplicates Z: 23 33.567 2.268 0.972 0.922 0.955 0.545 CA 1.179 23 residues pruned to eliminate duplicates Z: 35 38.338 2.193 0.738 0.729 1.000 0.412 CA 1.404 35 residues pruned to eliminate duplicates Z: 34 42.633 2.235 0.864 0.763 0.970 0.364 CA 1.455 34 residues pruned to eliminate duplicates Z: 24 31.660 2.286 0.825 0.929 0.957 0.478 CA 1.157 24 residues pruned to eliminate duplicates Z: 36 38.372 2.144 0.848 0.720 0.971 0.514 CA 1.381 36 residues pruned to eliminate duplicates Z: 22 26.417 2.133 0.812 0.811 0.905 0.429 CA 1.257 22 residues pruned to eliminate duplicates Z: 35 40.084 2.200 0.769 0.749 0.971 0.353 CA 1.458 35 residues pruned to eliminate duplicates Z: 25 38.620 2.220 0.883 0.905 1.000 0.375 CA 1.342 25 residues pruned to eliminate duplicates Z: 36 39.049 2.140 0.824 0.715 0.971 0.314 CA 1.433 35 residues pruned to eliminate duplicates Z: 27 31.501 2.201 0.734 0.890 0.885 0.423 CA 1.317 27 residues pruned to eliminate duplicates Z: 35 29.125 2.106 0.616 0.711 0.971 0.529 CA 1.248 35 residues pruned to eliminate duplicates Z: 35 33.138 2.192 0.667 0.720 0.882 0.353 CA 1.445 35 residues pruned to eliminate duplicates Z: 34 35.873 2.179 0.664 0.736 0.939 0.515 CA 1.483 34 residues pruned to eliminate duplicates Z: 18 23.487 2.121 0.857 0.859 0.824 0.235 CA 1.293 18 residues pruned to eliminate duplicates Z: 21 33.066 2.258 0.811 0.849 0.950 0.500 CA 1.411 21 residues pruned to eliminate duplicates Z: 36 35.961 2.146 0.712 0.731 0.914 0.314 CA 1.471 36 residues pruned to eliminate duplicates Z: 35 33.386 2.153 0.754 0.725 0.882 0.324 CA 1.403 35 residues pruned to eliminate duplicates Z: 20 27.446 2.195 0.914 0.854 0.842 0.474 CA 1.314 20 residues pruned to eliminate duplicates Z: 32 37.053 2.208 0.824 0.793 0.903 0.387 CA 1.415 32 residues pruned to eliminate duplicates 135 residues left after pruning, divided into chains as follows: A: 10 B: 16 C: 8 D: 32 E: 34 F: 35 CC for partial structure against native data = 14.74 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.612, Connect. = 0.723 for dens.mod. cycle 1 = 0.300, Contrast = 0.660, Connect. = 0.732 for dens.mod. cycle 2 = 0.300, Contrast = 0.773, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.787, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.792, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.795, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.796, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.797, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.798, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.798, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1538 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 204 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 11.558 1.810 0.930 0.536 0.889 0.556 CA 1.198 B: 25 22.532 2.209 0.409 0.497 0.917 0.583 CA 1.617 C: 25 20.494 2.219 0.320 0.498 0.875 0.708 CA 1.635 25 residues pruned to eliminate duplicates D: 24 24.967 2.286 0.474 0.562 0.913 0.783 CA 1.595 25 residues pruned to eliminate duplicates E: 33 26.097 2.200 0.492 0.471 0.906 0.594 CA 1.597 34 residues pruned to eliminate duplicates F: 24 20.574 2.270 0.380 0.552 0.870 0.652 CA 1.497 24 residues pruned to eliminate duplicates G: 18 13.011 1.992 0.397 0.473 0.941 0.647 CA 1.237 H: 31 25.707 2.203 0.495 0.457 0.967 0.567 CA 1.541 31 residues pruned to eliminate duplicates I: 28 29.635 2.236 0.675 0.887 0.889 0.630 CA 1.235 J: 32 26.985 2.249 0.537 0.507 0.903 0.677 CA 1.541 33 residues pruned to eliminate duplicates K: 8 12.510 2.036 0.649 0.531 0.857 0.714 CA 1.594 8 residues pruned to eliminate duplicates L: 36 18.983 2.207 0.270 0.319 0.914 0.429 CB 1.529 18 residues pruned to eliminate duplicates M: 6 4.711 1.458 0.536 0.469 1.000 0.400 CB 0.971 6 residues pruned to eliminate duplicates N: 22 26.123 2.252 0.792 0.904 0.905 0.524 CA 1.112 22 residues pruned to eliminate duplicates O: 25 28.003 2.124 0.743 0.851 0.917 0.500 CA 1.247 25 residues pruned to eliminate duplicates P: 15 16.317 2.251 0.400 0.570 0.929 0.857 CA 1.393 15 residues pruned to eliminate duplicates Q: 28 18.283 2.126 0.275 0.424 0.889 0.519 CB 1.580 28 residues pruned to eliminate duplicates R: 21 19.880 2.117 0.665 0.475 0.900 0.700 CA 1.438 21 residues pruned to eliminate duplicates S: 14 18.194 1.945 0.975 0.816 0.846 0.385 CA 1.180 14 residues pruned to eliminate duplicates T: 33 26.692 2.179 0.525 0.510 0.875 0.688 CA 1.606 32 residues pruned to eliminate duplicates U: 6 2.682 1.656 0.531 0.457 0.600 0.400 O 0.824 V: 7 4.547 1.821 -0.156 0.697 1.000 0.833 CB 1.009 W: 23 20.848 2.189 0.446 0.910 1.000 0.864 CA 0.996 23 residues pruned to eliminate duplicates X: 13 13.093 2.027 0.688 0.796 0.667 0.333 CA 1.278 13 residues pruned to eliminate duplicates Y: 10 12.352 1.761 0.854 0.581 0.778 0.778 CA 1.500 9 residues pruned to eliminate duplicates Z: 17 12.077 2.034 0.283 0.526 1.000 0.625 CB 1.128 Z: 32 18.128 2.166 0.431 0.376 0.806 0.548 CA 1.485 32 residues pruned to eliminate duplicates Z: 8 5.931 1.827 -0.133 0.595 1.000 0.857 CB 1.292 8 residues pruned to eliminate duplicates Z: 10 5.136 1.970 0.023 0.504 0.889 0.667 CB 0.952 Z: 27 31.657 2.165 0.781 0.882 0.885 0.577 CA 1.317 28 residues pruned to eliminate duplicates Z: 20 26.669 2.207 0.628 0.904 0.947 0.632 CA 1.280 20 residues pruned to eliminate duplicates Z: 35 19.325 2.108 0.289 0.388 0.941 0.471 CA 1.459 24 residues pruned to eliminate duplicates Z: 12 15.115 2.049 0.482 0.599 0.818 0.727 CB 1.669 12 residues pruned to eliminate duplicates Z: 16 10.572 2.064 0.313 0.499 0.800 0.600 CB 1.259 16 residues pruned to eliminate duplicates Z: 14 24.952 2.070 0.946 0.852 1.000 0.615 CA 1.271 14 residues pruned to eliminate duplicates Z: 14 10.159 2.070 0.314 0.368 0.846 0.462 CA 1.411 14 residues pruned to eliminate duplicates Z: 8 10.970 2.099 0.161 0.792 1.000 0.571 CA 1.317 10 residues pruned to eliminate duplicates Z: 31 28.724 2.199 0.523 0.532 0.967 0.700 CA 1.570 33 residues pruned to eliminate duplicates Z: 9 14.475 2.065 0.664 0.872 0.875 0.375 CA 1.241 9 residues pruned to eliminate duplicates Z: 23 28.434 2.255 0.774 0.911 0.955 0.455 CA 1.125 24 residues pruned to eliminate duplicates Z: 6 6.230 1.867 0.125 0.590 1.000 0.600 CB 1.217 5 residues pruned to eliminate duplicates Z: 26 25.425 2.160 0.606 0.878 1.000 0.840 CA 1.064 26 residues pruned to eliminate duplicates Z: 26 30.938 2.211 0.630 0.905 1.000 0.840 CA 1.222 26 residues pruned to eliminate duplicates Z: 15 15.845 2.054 0.504 0.530 1.000 0.571 CA 1.331 15 residues pruned to eliminate duplicates Z: 17 13.743 2.022 0.445 0.369 0.875 0.500 CA 1.547 17 residues pruned to eliminate duplicates Z: 35 23.067 2.255 0.416 0.344 0.912 0.559 CB 1.611 35 residues pruned to eliminate duplicates Z: 6 5.326 1.751 0.496 0.790 0.800 0.600 CB 0.881 6 residues pruned to eliminate duplicates Z: 25 27.350 2.106 1.135 0.888 0.833 0.375 CA 1.073 24 residues pruned to eliminate duplicates Z: 24 25.774 2.175 0.889 0.903 0.739 0.130 CA 1.261 25 residues pruned to eliminate duplicates Z: 6 2.771 1.817 0.120 0.502 0.600 0.600 CB 1.013 6 residues pruned to eliminate duplicates Z: 33 26.528 2.170 0.467 0.530 0.938 0.719 CA 1.526 31 residues pruned to eliminate duplicates Z: 6 3.096 1.839 -0.087 0.735 1.000 1.000 CB 0.667 6 residues pruned to eliminate duplicates Z: 7 5.609 1.672 0.833 0.614 0.667 0.667 N 1.006 7 residues pruned to eliminate duplicates Z: 32 26.484 2.118 0.693 0.534 0.903 0.613 CA 1.420 32 residues pruned to eliminate duplicates Z: 23 24.714 2.309 0.582 0.561 0.864 0.636 CA 1.575 23 residues pruned to eliminate duplicates Z: 8 5.550 1.804 -0.146 0.714 0.857 0.714 N 1.308 Z: 16 10.527 2.114 0.145 0.567 0.867 0.533 CA 1.214 16 residues pruned to eliminate duplicates Z: 34 19.747 2.184 0.236 0.369 0.909 0.485 CA 1.611 19 residues pruned to eliminate duplicates Z: 10 12.983 2.184 0.336 0.508 1.000 0.667 CA 1.470 10 residues pruned to eliminate duplicates Z: 23 27.821 2.292 0.470 0.591 0.955 0.682 CB 1.692 23 residues pruned to eliminate duplicates Z: 9 13.010 1.731 0.522 0.742 1.000 0.750 CB 1.406 Z: 19 13.691 2.109 0.356 0.307 1.000 0.333 CA 1.398 19 residues pruned to eliminate duplicates Z: 6 3.171 1.285 0.028 0.774 1.000 0.800 CB 0.843 Z: 23 17.888 2.152 0.495 0.446 0.864 0.500 CA 1.451 23 residues pruned to eliminate duplicates Z: 7 4.658 1.984 0.020 0.413 1.000 0.500 CB 1.029 Z: 13 10.039 1.714 0.849 0.711 0.833 0.417 CA 0.906 13 residues pruned to eliminate duplicates Z: 9 5.344 1.890 0.281 0.482 0.750 0.625 CA 1.060 9 residues pruned to eliminate duplicates Z: 22 24.414 2.238 0.406 0.551 1.000 0.714 CA 1.610 22 residues pruned to eliminate duplicates Z: 6 4.593 1.509 0.114 0.749 1.000 0.600 CB 0.979 Z: 8 9.772 2.041 0.262 0.349 1.000 0.571 CB 1.688 Z: 6 4.566 1.828 0.641 0.467 0.600 0.600 CA 1.173 Z: 7 12.324 1.934 0.359 0.821 1.000 0.667 CB 1.449 7 residues pruned to eliminate duplicates Z: 10 5.428 1.855 0.154 0.436 0.889 0.556 CA 1.015 10 residues pruned to eliminate duplicates Z: 8 6.421 1.805 0.429 0.316 0.714 0.571 CA 1.615 9 residues pruned to eliminate duplicates Z: 11 5.648 1.685 0.050 0.449 1.000 0.500 N 1.064 11 residues pruned to eliminate duplicates Z: 12 7.307 1.894 -0.008 0.615 0.909 0.727 CA 1.157 12 residues pruned to eliminate duplicates Z: 6 7.048 1.596 0.089 0.787 1.000 0.600 C 1.409 Z: 7 9.482 2.259 0.207 0.304 1.000 0.667 CA 1.766 7 residues pruned to eliminate duplicates Z: 34 33.958 2.152 0.723 0.764 0.970 0.455 CA 1.301 34 residues pruned to eliminate duplicates Z: 6 8.696 1.988 0.613 0.539 1.000 0.600 CA 1.167 6 residues pruned to eliminate duplicates Z: 10 5.247 1.761 0.369 0.398 0.778 0.444 CA 1.039 8 residues pruned to eliminate duplicates Z: 14 10.549 2.131 0.259 0.526 0.923 0.692 CB 1.152 15 residues pruned to eliminate duplicates Z: 12 13.761 2.161 0.526 0.889 1.000 0.636 CA 0.905 12 residues pruned to eliminate duplicates Z: 36 20.366 2.190 0.285 0.383 0.914 0.514 CA 1.516 36 residues pruned to eliminate duplicates Z: 7 4.740 1.733 -0.141 0.698 0.833 0.667 N 1.301 7 residues pruned to eliminate duplicates Z: 7 7.149 1.688 0.356 0.789 1.000 0.667 CB 0.989 7 residues pruned to eliminate duplicates Z: 16 9.993 2.101 0.270 0.461 0.867 0.667 CB 1.161 15 residues pruned to eliminate duplicates Z: 23 30.099 2.211 0.841 0.939 1.000 0.773 CA 1.095 23 residues pruned to eliminate duplicates Z: 23 23.160 2.295 0.577 0.541 0.909 0.636 CA 1.442 23 residues pruned to eliminate duplicates Z: 24 29.316 2.165 0.801 0.834 0.957 0.739 CA 1.229 24 residues pruned to eliminate duplicates Z: 17 14.779 2.046 0.511 0.440 0.938 0.375 CA 1.356 17 residues pruned to eliminate duplicates Z: 20 30.180 2.182 0.934 0.873 0.947 0.263 CA 1.261 20 residues pruned to eliminate duplicates Z: 7 3.473 1.950 -0.041 0.577 0.833 0.667 CB 0.845 7 residues pruned to eliminate duplicates Z: 9 3.118 1.598 -0.133 0.449 1.000 0.750 C 0.838 Z: 9 6.105 1.958 0.121 0.588 0.750 0.625 CA 1.206 6 residues pruned to eliminate duplicates Z: 9 12.038 1.926 0.255 0.673 1.000 0.750 CA 1.501 11 residues pruned to eliminate duplicates Z: 16 6.049 1.675 0.258 0.312 0.733 0.467 CA 1.245 16 residues pruned to eliminate duplicates Z: 6 7.786 1.811 0.512 0.384 1.000 0.600 C 1.439 Z: 10 15.493 1.778 0.967 0.914 1.000 0.889 CA 1.045 10 residues pruned to eliminate duplicates Z: 6 4.367 2.050 -0.039 0.330 1.000 0.400 CB 1.195 5 residues pruned to eliminate duplicates Z: 9 10.797 1.822 0.680 0.462 1.000 0.500 CA 1.296 9 residues pruned to eliminate duplicates Z: 17 10.636 1.863 0.392 0.410 0.938 0.500 CA 1.201 17 residues pruned to eliminate duplicates Z: 6 4.511 1.939 0.319 0.713 0.800 0.800 CA 0.813 6 residues pruned to eliminate duplicates Z: 25 21.160 2.107 0.548 0.883 0.917 0.833 CA 1.045 25 residues pruned to eliminate duplicates Z: 19 12.866 2.131 0.228 0.302 0.944 0.389 CA 1.529 19 residues pruned to eliminate duplicates Z: 21 14.254 2.094 0.263 0.373 0.950 0.600 CA 1.453 22 residues pruned to eliminate duplicates Z: 22 14.376 2.036 0.368 0.430 0.905 0.619 CB 1.339 22 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.851 1.447 0.358 0.515 0.800 0.600 CA 0.799 6 residues pruned to eliminate duplicates Z: 12 11.812 2.007 0.051 0.586 1.000 0.727 CB 1.556 10 residues pruned to eliminate duplicates Z: 6 2.525 1.727 0.253 0.219 0.600 0.400 CA 1.210 6 residues pruned to eliminate duplicates Z: 11 11.807 2.043 0.134 0.687 1.000 0.500 CA 1.358 10 residues pruned to eliminate duplicates Z: 8 7.081 1.950 0.390 0.527 0.857 0.429 N 1.122 8 residues pruned to eliminate duplicates Z: 16 13.065 2.172 0.231 0.547 0.867 0.600 CA 1.391 16 residues pruned to eliminate duplicates Z: 17 11.778 2.091 0.262 0.503 0.812 0.625 CA 1.368 16 residues pruned to eliminate duplicates Z: 7 5.354 1.666 0.528 0.634 0.833 0.167 CA 0.908 7 residues pruned to eliminate duplicates Z: 15 11.627 2.047 0.279 0.478 0.929 0.500 CA 1.307 15 residues pruned to eliminate duplicates Z: 19 11.519 2.039 0.355 0.490 0.833 0.444 CA 1.191 18 residues pruned to eliminate duplicates Z: 7 2.743 2.009 -0.005 0.524 1.000 0.667 CB 0.547 7 residues pruned to eliminate duplicates Z: 16 11.084 2.151 0.138 0.556 0.867 0.533 CA 1.278 16 residues pruned to eliminate duplicates Z: 17 8.942 2.019 0.204 0.549 0.812 0.500 CA 1.079 17 residues pruned to eliminate duplicates Z: 19 9.949 1.984 0.324 0.516 0.722 0.444 CB 1.218 19 residues pruned to eliminate duplicates Z: 9 4.616 1.806 0.553 0.378 1.000 0.250 CA 0.662 Z: 7 3.134 1.569 0.095 0.585 0.833 0.500 CB 0.824 8 residues pruned to eliminate duplicates Z: 8 5.004 1.810 0.277 0.521 1.000 0.143 CA 0.802 8 residues pruned to eliminate duplicates Z: 6 3.254 1.668 0.646 0.269 0.600 0.400 N 1.148 6 residues pruned to eliminate duplicates Z: 9 13.647 1.969 0.746 0.616 0.875 0.750 CA 1.438 9 residues pruned to eliminate duplicates Z: 10 12.817 1.805 0.698 0.660 0.889 0.667 CA 1.352 10 residues pruned to eliminate duplicates Z: 9 9.812 1.921 0.683 0.437 1.000 0.625 CA 1.145 9 residues pruned to eliminate duplicates Z: 8 13.801 2.176 0.459 0.659 0.857 0.857 CA 1.653 8 residues pruned to eliminate duplicates Z: 9 8.353 1.926 0.650 0.556 0.750 0.750 CA 1.174 9 residues pruned to eliminate duplicates Z: 31 27.531 2.245 0.554 0.516 0.900 0.667 CA 1.576 31 residues pruned to eliminate duplicates Z: 32 27.889 2.247 0.502 0.503 0.935 0.677 CA 1.583 32 residues pruned to eliminate duplicates Z: 34 25.245 2.157 0.611 0.439 0.879 0.636 CA 1.532 34 residues pruned to eliminate duplicates Z: 22 27.872 2.299 0.626 0.591 0.952 0.667 CA 1.567 22 residues pruned to eliminate duplicates Z: 22 16.187 2.083 0.420 0.437 0.905 0.667 CA 1.408 22 residues pruned to eliminate duplicates Z: 25 19.770 2.189 0.475 0.483 0.917 0.583 CA 1.386 25 residues pruned to eliminate duplicates Z: 16 14.141 2.125 0.540 0.545 0.800 0.667 CA 1.335 16 residues pruned to eliminate duplicates Z: 23 14.872 1.999 0.577 0.423 0.909 0.591 CA 1.199 23 residues pruned to eliminate duplicates Z: 14 17.070 2.302 0.569 0.481 0.923 0.692 CA 1.447 14 residues pruned to eliminate duplicates Z: 29 24.643 2.166 0.595 0.465 0.929 0.643 CA 1.505 29 residues pruned to eliminate duplicates Z: 30 24.601 2.187 0.423 0.504 0.931 0.655 CA 1.571 30 residues pruned to eliminate duplicates Z: 26 23.855 2.161 0.486 0.524 0.920 0.720 CA 1.578 26 residues pruned to eliminate duplicates Z: 23 22.455 2.249 0.354 0.549 1.000 0.727 CA 1.499 23 residues pruned to eliminate duplicates Z: 33 25.390 2.149 0.576 0.484 0.906 0.656 CA 1.486 33 residues pruned to eliminate duplicates Z: 32 23.163 2.217 0.520 0.434 0.839 0.516 CA 1.576 32 residues pruned to eliminate duplicates Z: 25 21.831 2.255 0.398 0.498 0.917 0.583 CA 1.546 25 residues pruned to eliminate duplicates Z: 33 25.601 2.243 0.461 0.455 0.906 0.625 CA 1.597 33 residues pruned to eliminate duplicates Z: 32 24.432 2.229 0.465 0.459 0.871 0.548 CA 1.609 32 residues pruned to eliminate duplicates Z: 23 22.307 2.228 0.505 0.529 0.955 0.636 CA 1.444 23 residues pruned to eliminate duplicates Z: 11 18.680 2.278 0.487 0.652 0.900 0.700 CA 1.682 11 residues pruned to eliminate duplicates Z: 33 22.834 2.152 0.520 0.473 0.844 0.594 CA 1.503 33 residues pruned to eliminate duplicates Z: 28 20.464 2.092 0.432 0.464 0.926 0.519 CB 1.472 29 residues pruned to eliminate duplicates 6 1.204 1.542 0.128 0.239 0.800 0.600 CA 0.524 ? Z: 10 9.202 1.520 0.875 0.497 1.000 0.333 N 1.080 10 residues pruned to eliminate duplicates Z: 36 19.146 2.219 0.266 0.315 0.914 0.571 CA 1.546 14 residues pruned to eliminate duplicates Z: 6 2.507 2.077 0.261 0.291 0.600 0.200 CA 0.902 6 residues pruned to eliminate duplicates Z: 34 20.456 2.247 0.356 0.347 0.879 0.515 CB 1.571 34 residues pruned to eliminate duplicates Z: 33 24.635 2.261 0.417 0.358 0.938 0.375 CA 1.690 33 residues pruned to eliminate duplicates Z: 37 20.858 2.184 0.352 0.369 0.889 0.556 CA 1.525 31 residues pruned to eliminate duplicates 6 1.908 1.473 0.074 0.315 1.000 0.200 CA 0.662 ? Z: 7 3.876 1.747 -0.056 0.239 1.000 0.333 CA 1.300 Z: 29 19.708 2.046 0.316 0.859 1.000 0.714 CA 1.018 29 residues pruned to eliminate duplicates Z: 35 35.393 2.225 0.687 0.735 1.000 0.500 CA 1.309 36 residues pruned to eliminate duplicates Z: 13 18.227 2.248 0.637 0.841 0.917 0.417 CA 1.163 13 residues pruned to eliminate duplicates Z: 35 36.619 2.175 0.695 0.734 1.000 0.529 CA 1.381 34 residues pruned to eliminate duplicates Z: 28 31.780 2.195 0.799 0.903 0.963 0.741 CA 1.146 28 residues pruned to eliminate duplicates Z: 23 20.252 2.119 0.448 0.596 0.955 0.364 CA 1.346 23 residues pruned to eliminate duplicates Z: 35 37.362 2.235 0.758 0.725 0.941 0.353 CA 1.414 36 residues pruned to eliminate duplicates Z: 23 29.418 2.257 0.813 0.894 0.955 0.318 CA 1.152 23 residues pruned to eliminate duplicates Z: 27 22.433 2.003 0.750 0.734 0.923 0.231 CA 1.102 27 residues pruned to eliminate duplicates Z: 34 39.211 2.251 0.798 0.756 0.939 0.667 CA 1.429 33 residues pruned to eliminate duplicates Z: 23 31.331 2.220 0.824 0.917 0.955 0.591 CA 1.219 23 residues pruned to eliminate duplicates Z: 37 34.681 2.171 0.672 0.694 0.972 0.472 CA 1.371 37 residues pruned to eliminate duplicates Z: 35 38.147 2.222 0.748 0.734 0.971 0.441 CA 1.406 35 residues pruned to eliminate duplicates Z: 24 29.537 2.112 0.939 0.890 0.957 0.435 CA 1.132 24 residues pruned to eliminate duplicates Z: 35 38.261 2.228 0.831 0.722 0.912 0.382 CA 1.444 35 residues pruned to eliminate duplicates Z: 37 32.608 2.147 0.730 0.702 0.972 0.556 CA 1.252 37 residues pruned to eliminate duplicates Z: 36 32.754 2.176 0.790 0.706 0.829 0.200 CA 1.423 36 residues pruned to eliminate duplicates Z: 21 26.908 2.099 0.887 0.868 0.950 0.300 CA 1.169 21 residues pruned to eliminate duplicates Z: 36 34.933 2.203 0.770 0.709 0.857 0.171 CA 1.461 36 residues pruned to eliminate duplicates Z: 28 36.717 2.180 0.921 0.898 1.000 0.519 CA 1.207 28 residues pruned to eliminate duplicates Z: 32 35.748 2.277 0.724 0.756 0.935 0.355 CA 1.392 32 residues pruned to eliminate duplicates Z: 18 27.228 2.197 0.847 0.817 0.882 0.294 CA 1.401 18 residues pruned to eliminate duplicates Z: 35 38.733 2.181 0.664 0.710 1.000 0.324 CA 1.512 34 residues pruned to eliminate duplicates Z: 20 24.000 2.110 0.778 0.873 0.842 0.368 CA 1.269 20 residues pruned to eliminate duplicates Z: 38 36.398 2.120 0.753 0.700 0.973 0.541 CA 1.379 38 residues pruned to eliminate duplicates Z: 36 31.984 2.189 0.632 0.712 0.857 0.314 CA 1.456 36 residues pruned to eliminate duplicates Z: 23 33.407 2.239 0.903 0.851 0.955 0.364 CA 1.296 23 residues pruned to eliminate duplicates Z: 36 41.125 2.174 0.866 0.720 0.943 0.286 CA 1.490 37 residues pruned to eliminate duplicates 134 residues left after pruning, divided into chains as follows: A: 10 B: 16 C: 7 D: 32 E: 34 F: 35 CC for partial structure against native data = 14.93 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.620, Connect. = 0.727 for dens.mod. cycle 1 = 0.300, Contrast = 0.668, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.781, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.792, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.797, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.798, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.799, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.800, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.800, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.799, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1526 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 199 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 24.013 2.204 0.555 0.565 0.870 0.652 CA 1.578 B: 9 12.982 1.963 0.931 0.563 0.875 0.625 CA 1.303 C: 32 28.851 2.175 0.650 0.496 0.935 0.613 CA 1.550 33 residues pruned to eliminate duplicates D: 33 20.840 2.100 0.296 0.430 0.906 0.625 CB 1.606 E: 23 15.665 2.042 0.351 0.461 0.864 0.636 CA 1.458 23 residues pruned to eliminate duplicates F: 26 21.122 2.163 0.441 0.509 0.880 0.640 CA 1.526 26 residues pruned to eliminate duplicates G: 21 29.147 2.300 0.579 0.574 1.000 0.800 CA 1.670 21 residues pruned to eliminate duplicates H: 28 19.098 2.169 0.320 0.382 0.963 0.444 CB 1.512 28 residues pruned to eliminate duplicates I: 23 23.703 2.211 0.553 0.508 0.909 0.682 CA 1.606 23 residues pruned to eliminate duplicates J: 7 3.671 1.920 -0.199 0.456 0.833 0.500 CB 1.222 K: 9 16.313 2.074 0.751 0.550 0.875 0.750 CA 1.729 10 residues pruned to eliminate duplicates L: 23 24.851 2.269 0.506 0.573 0.909 0.682 CA 1.589 23 residues pruned to eliminate duplicates M: 26 27.467 2.194 0.798 0.919 0.960 0.680 CA 1.023 N: 6 9.230 1.900 0.516 0.669 1.000 1.000 CB 1.226 O: 11 20.610 2.250 0.504 0.693 0.900 0.800 CA 1.795 9 residues pruned to eliminate duplicates P: 31 23.111 2.217 0.466 0.446 0.867 0.533 CA 1.583 31 residues pruned to eliminate duplicates Q: 11 13.401 2.106 0.423 0.497 1.000 0.600 CB 1.419 11 residues pruned to eliminate duplicates R: 25 14.062 2.201 0.123 0.324 0.917 0.458 CA 1.537 20 residues pruned to eliminate duplicates S: 32 30.373 2.184 0.540 0.558 0.968 0.677 CA 1.585 32 residues pruned to eliminate duplicates T: 32 26.609 2.151 0.477 0.498 0.903 0.645 CA 1.667 32 residues pruned to eliminate duplicates U: 31 29.498 2.216 0.593 0.528 0.900 0.700 CA 1.648 31 residues pruned to eliminate duplicates V: 24 22.163 2.096 0.837 0.857 0.870 0.478 CA 1.017 24 residues pruned to eliminate duplicates W: 10 8.625 1.990 0.444 0.445 0.778 0.667 CA 1.361 10 residues pruned to eliminate duplicates X: 22 10.402 2.000 0.474 0.350 0.762 0.429 CA 1.189 22 residues pruned to eliminate duplicates Y: 8 12.407 2.111 0.676 0.645 0.857 0.571 CA 1.351 8 residues pruned to eliminate duplicates Z: 20 12.007 2.250 0.071 0.390 0.842 0.421 CA 1.526 20 residues pruned to eliminate duplicates Z: 6 7.460 1.984 0.380 0.788 0.800 0.600 CA 1.183 Z: 27 24.386 2.091 0.638 0.893 0.923 0.500 CA 1.085 26 residues pruned to eliminate duplicates Z: 32 31.649 2.191 0.654 0.507 0.968 0.645 CB 1.610 32 residues pruned to eliminate duplicates Z: 32 18.423 2.088 0.172 0.392 0.968 0.581 CB 1.566 32 residues pruned to eliminate duplicates Z: 6 5.505 1.559 1.046 0.751 1.000 0.600 CB 0.617 5 residues pruned to eliminate duplicates Z: 35 19.707 2.187 0.151 0.392 0.941 0.588 CA 1.598 29 residues pruned to eliminate duplicates Z: 34 19.083 2.143 0.264 0.443 0.909 0.636 CA 1.431 34 residues pruned to eliminate duplicates Z: 10 8.463 1.824 0.600 0.591 0.778 0.667 CA 1.139 10 residues pruned to eliminate duplicates Z: 25 23.650 2.045 0.746 0.934 0.875 0.667 CA 1.077 25 residues pruned to eliminate duplicates Z: 36 12.650 2.029 0.122 0.345 0.800 0.286 CA 1.389 35 residues pruned to eliminate duplicates Z: 33 21.447 2.021 0.502 0.447 0.875 0.500 CB 1.508 33 residues pruned to eliminate duplicates Z: 35 20.672 2.224 0.205 0.356 0.971 0.618 CA 1.593 7 residues pruned to eliminate duplicates Z: 31 22.202 2.137 0.424 0.421 0.933 0.500 CA 1.550 31 residues pruned to eliminate duplicates Z: 24 21.653 2.140 0.869 0.902 0.870 0.522 CA 0.926 24 residues pruned to eliminate duplicates Z: 16 9.319 1.858 0.092 0.559 0.867 0.467 CB 1.292 Z: 19 12.709 2.124 0.279 0.247 0.944 0.389 CB 1.563 19 residues pruned to eliminate duplicates Z: 21 19.937 2.043 0.728 0.867 1.000 0.600 CA 0.924 19 residues pruned to eliminate duplicates Z: 35 16.610 2.128 0.309 0.335 0.912 0.382 CA 1.342 29 residues pruned to eliminate duplicates Z: 16 7.798 1.754 0.342 0.247 0.867 0.333 CB 1.322 Z: 19 15.774 2.102 0.244 0.544 1.000 0.611 CB 1.362 32 residues pruned to eliminate duplicates Z: 36 16.018 2.146 0.088 0.350 0.886 0.571 CA 1.541 36 residues pruned to eliminate duplicates Z: 11 18.465 2.096 0.560 0.635 0.900 0.600 N 1.749 11 residues pruned to eliminate duplicates Z: 18 6.182 1.681 0.387 0.390 0.824 0.353 CB 0.878 18 residues pruned to eliminate duplicates Z: 21 25.013 2.117 0.904 0.890 0.950 0.600 CA 1.051 21 residues pruned to eliminate duplicates Z: 34 22.554 2.171 0.382 0.382 1.000 0.515 CA 1.484 34 residues pruned to eliminate duplicates Z: 12 10.716 2.006 0.218 0.485 0.909 0.364 CA 1.477 12 residues pruned to eliminate duplicates Z: 17 19.513 1.997 0.910 0.927 0.812 0.438 CA 1.104 17 residues pruned to eliminate duplicates Z: 25 21.985 2.173 0.568 0.926 0.875 0.417 CA 1.056 25 residues pruned to eliminate duplicates Z: 7 3.135 1.929 0.046 0.223 0.667 0.500 CA 1.315 7 residues pruned to eliminate duplicates Z: 7 9.854 2.041 0.133 0.855 1.000 1.000 CB 1.283 Z: 24 24.248 2.097 0.592 0.870 0.913 0.478 CA 1.210 24 residues pruned to eliminate duplicates Z: 7 12.260 2.161 0.839 0.607 0.833 0.667 CA 1.365 7 residues pruned to eliminate duplicates Z: 8 5.125 1.921 0.128 0.517 0.857 0.571 CB 1.026 8 residues pruned to eliminate duplicates Z: 7 7.010 1.935 0.318 0.863 1.000 0.833 CB 0.823 7 residues pruned to eliminate duplicates Z: 6 8.331 2.045 0.217 0.652 0.800 0.800 CA 1.624 6 residues pruned to eliminate duplicates Z: 11 7.048 1.938 -0.199 0.657 0.900 0.600 CA 1.378 11 residues pruned to eliminate duplicates Z: 13 4.545 1.504 0.382 0.470 0.833 0.250 CB 0.781 Z: 26 23.172 2.137 0.501 0.851 1.000 0.440 CA 1.070 26 residues pruned to eliminate duplicates Z: 32 21.771 2.143 0.493 0.439 0.839 0.484 CB 1.551 32 residues pruned to eliminate duplicates Z: 17 9.400 2.083 0.256 0.484 0.812 0.562 CB 1.123 17 residues pruned to eliminate duplicates Z: 6 3.572 1.785 -0.271 0.870 1.000 0.800 CA 0.896 Z: 11 9.957 1.895 0.188 0.828 0.800 0.400 N 1.317 11 residues pruned to eliminate duplicates Z: 8 10.178 1.726 0.307 0.858 0.857 0.571 CA 1.465 8 residues pruned to eliminate duplicates Z: 25 15.981 1.980 0.290 0.831 0.958 0.708 CA 1.001 25 residues pruned to eliminate duplicates Z: 14 11.787 1.974 0.534 0.823 1.000 0.769 CA 0.816 14 residues pruned to eliminate duplicates Z: 36 17.267 2.121 0.277 0.330 0.829 0.543 CB 1.566 36 residues pruned to eliminate duplicates Z: 9 5.696 1.890 0.127 0.731 0.875 0.875 CB 0.877 9 residues pruned to eliminate duplicates Z: 36 16.551 2.148 0.175 0.343 0.857 0.600 CA 1.534 36 residues pruned to eliminate duplicates Z: 17 16.129 2.071 0.478 0.499 0.938 0.688 CB 1.407 9 residues pruned to eliminate duplicates Z: 19 16.026 2.205 0.253 0.411 1.000 0.444 CA 1.500 19 residues pruned to eliminate duplicates Z: 22 17.561 2.214 0.238 0.558 0.905 0.619 CA 1.462 22 residues pruned to eliminate duplicates Z: 36 18.167 2.071 0.220 0.401 0.857 0.657 CA 1.573 41 residues pruned to eliminate duplicates Z: 14 10.303 2.029 0.393 0.274 0.846 0.308 N 1.544 14 residues pruned to eliminate duplicates Z: 24 14.917 2.055 0.320 0.910 1.000 0.870 CA 0.814 24 residues pruned to eliminate duplicates Z: 31 19.523 2.106 0.402 0.480 0.900 0.667 CA 1.370 31 residues pruned to eliminate duplicates 6 0.812 1.668 -0.283 0.608 0.800 0.600 C 0.342 ? Z: 19 15.798 1.990 0.327 0.481 0.944 0.556 CA 1.521 19 residues pruned to eliminate duplicates Z: 21 12.513 1.990 0.134 0.498 0.950 0.550 CA 1.307 21 residues pruned to eliminate duplicates Z: 28 25.990 2.173 0.554 0.901 0.889 0.556 CA 1.189 28 residues pruned to eliminate duplicates Z: 10 9.296 1.938 0.299 0.565 0.778 0.556 CA 1.486 10 residues pruned to eliminate duplicates Z: 24 11.926 2.070 -0.009 0.293 1.000 0.391 CA 1.527 24 residues pruned to eliminate duplicates Z: 35 19.015 2.216 0.240 0.362 0.941 0.559 CA 1.464 35 residues pruned to eliminate duplicates Z: 36 19.670 2.111 0.325 0.357 0.914 0.486 CA 1.517 36 residues pruned to eliminate duplicates Z: 35 21.165 2.242 0.230 0.336 0.971 0.382 CB 1.623 35 residues pruned to eliminate duplicates Z: 24 29.191 2.225 0.560 0.595 1.000 0.826 CA 1.602 24 residues pruned to eliminate duplicates Z: 16 15.193 2.095 0.638 0.914 1.000 0.667 CA 0.809 16 residues pruned to eliminate duplicates Z: 26 22.967 2.070 0.515 0.891 1.000 0.760 CA 1.053 26 residues pruned to eliminate duplicates Z: 36 21.784 2.173 0.328 0.364 0.943 0.486 CB 1.566 36 residues pruned to eliminate duplicates Z: 12 6.507 1.858 0.176 0.489 0.818 0.636 CA 1.111 12 residues pruned to eliminate duplicates Z: 22 13.098 1.965 0.281 0.432 0.905 0.619 CA 1.347 22 residues pruned to eliminate duplicates Z: 33 17.845 2.163 0.079 0.372 1.000 0.469 CA 1.550 35 residues pruned to eliminate duplicates Z: 29 23.320 2.139 0.671 0.855 0.893 0.607 CA 1.019 29 residues pruned to eliminate duplicates Z: 8 9.727 1.684 0.811 0.876 0.857 0.857 CB 1.023 Z: 11 9.333 1.970 0.239 0.610 0.800 0.600 CB 1.362 11 residues pruned to eliminate duplicates Z: 18 7.702 1.930 0.405 0.856 0.941 0.706 CA 0.540 18 residues pruned to eliminate duplicates Z: 8 3.180 1.766 0.484 0.364 0.857 0.571 CB 0.619 Z: 28 23.764 2.115 0.673 0.906 0.889 0.481 CA 1.035 28 residues pruned to eliminate duplicates Z: 13 12.573 2.050 0.477 0.510 1.000 0.333 CB 1.187 13 residues pruned to eliminate duplicates Z: 6 2.622 1.845 -0.205 0.440 0.800 0.400 CA 1.063 6 residues pruned to eliminate duplicates Z: 9 8.178 1.635 0.527 0.621 1.000 0.750 CA 1.033 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 10.505 2.008 0.156 0.579 0.889 0.556 CA 1.574 10 residues pruned to eliminate duplicates Z: 12 9.590 1.906 0.221 0.562 0.909 0.545 CA 1.288 13 residues pruned to eliminate duplicates Z: 6 3.656 1.895 -0.403 0.408 1.000 0.400 N 1.591 5 residues pruned to eliminate duplicates Z: 7 6.027 1.732 0.484 0.441 1.000 0.333 N 1.018 Z: 6 2.493 1.960 0.106 0.375 0.600 0.400 CA 0.979 6 residues pruned to eliminate duplicates Z: 18 11.456 2.045 0.260 0.486 0.882 0.412 CA 1.241 15 residues pruned to eliminate duplicates Z: 7 5.866 2.255 -0.071 0.538 0.833 0.500 CB 1.322 7 residues pruned to eliminate duplicates Z: 17 11.014 2.124 0.143 0.563 0.875 0.625 CA 1.219 17 residues pruned to eliminate duplicates Z: 16 10.646 2.135 0.162 0.514 0.867 0.600 CA 1.261 16 residues pruned to eliminate duplicates Z: 7 7.085 2.297 0.308 0.496 0.833 0.500 CB 1.160 7 residues pruned to eliminate duplicates Z: 10 7.620 2.069 0.294 0.374 0.889 0.556 CB 1.222 9 residues pruned to eliminate duplicates Z: 8 4.754 1.514 0.387 0.693 1.000 0.429 CB 0.717 6 residues pruned to eliminate duplicates Z: 6 4.435 1.692 0.158 0.791 1.000 0.600 CA 0.784 6 residues pruned to eliminate duplicates Z: 8 4.619 1.952 0.395 0.439 1.000 0.286 CA 0.682 6 residues pruned to eliminate duplicates Z: 8 6.257 1.852 0.156 0.533 1.000 0.429 CA 1.069 8 residues pruned to eliminate duplicates Z: 9 15.934 2.118 0.880 0.604 0.875 0.750 CA 1.465 9 residues pruned to eliminate duplicates Z: 7 6.381 1.690 0.654 0.399 0.833 0.500 CB 1.243 7 residues pruned to eliminate duplicates Z: 10 9.223 1.945 0.648 0.503 0.778 0.667 CA 1.229 10 residues pruned to eliminate duplicates Z: 9 9.945 2.085 0.607 0.533 0.750 0.750 CA 1.355 9 residues pruned to eliminate duplicates Z: 33 32.887 2.224 0.715 0.523 0.906 0.625 CA 1.644 33 residues pruned to eliminate duplicates Z: 6 4.109 1.807 0.815 0.304 0.800 0.200 CA 0.872 6 residues pruned to eliminate duplicates Z: 32 28.671 2.236 0.554 0.536 0.871 0.645 CA 1.642 32 residues pruned to eliminate duplicates Z: 23 24.675 2.329 0.472 0.505 0.955 0.682 CA 1.600 23 residues pruned to eliminate duplicates Z: 31 28.966 2.226 0.619 0.536 0.867 0.667 CA 1.634 31 residues pruned to eliminate duplicates Z: 24 27.981 2.263 0.525 0.549 0.957 0.652 CA 1.684 24 residues pruned to eliminate duplicates Z: 32 26.756 2.235 0.444 0.526 0.935 0.742 CA 1.551 32 residues pruned to eliminate duplicates Z: 25 16.908 2.089 0.441 0.416 0.875 0.583 CA 1.431 25 residues pruned to eliminate duplicates Z: 22 30.978 2.328 0.636 0.539 1.000 0.714 CA 1.709 22 residues pruned to eliminate duplicates Z: 25 25.599 2.226 0.552 0.509 0.917 0.583 CA 1.636 25 residues pruned to eliminate duplicates Z: 27 24.446 2.218 0.593 0.509 0.885 0.692 CA 1.521 27 residues pruned to eliminate duplicates Z: 23 26.202 2.255 0.526 0.545 0.955 0.636 CA 1.627 23 residues pruned to eliminate duplicates Z: 22 27.869 2.319 0.599 0.557 0.952 0.667 CA 1.630 24 residues pruned to eliminate duplicates Z: 6 5.052 1.663 0.813 0.350 1.000 0.800 CA 0.882 Z: 6 3.781 1.564 0.184 0.336 1.000 0.600 CA 1.093 6 residues pruned to eliminate duplicates Z: 23 18.216 2.178 0.380 0.417 0.864 0.591 CA 1.631 23 residues pruned to eliminate duplicates Z: 24 26.757 2.258 0.485 0.574 0.913 0.652 CA 1.697 24 residues pruned to eliminate duplicates Z: 34 23.702 2.094 0.603 0.486 0.818 0.606 CA 1.524 34 residues pruned to eliminate duplicates Z: 32 27.964 2.258 0.445 0.525 0.935 0.677 CA 1.604 32 residues pruned to eliminate duplicates Z: 35 22.794 2.214 0.311 0.373 0.971 0.500 CA 1.589 35 residues pruned to eliminate duplicates Z: 34 21.497 2.209 0.346 0.364 0.970 0.485 CA 1.503 36 residues pruned to eliminate duplicates Z: 6 2.095 1.540 -0.044 0.374 1.000 0.200 CA 0.728 Z: 6 3.436 1.455 0.392 0.393 0.800 0.800 CB 1.062 Z: 6 5.688 1.671 0.304 0.452 1.000 0.400 CA 1.227 Z: 6 4.496 1.573 0.285 0.416 1.000 0.400 CA 1.086 6 residues pruned to eliminate duplicates Z: 30 22.603 2.197 0.358 0.437 0.966 0.655 CA 1.556 54 residues pruned to eliminate duplicates Z: 6 5.223 2.101 0.533 0.298 1.000 0.200 CA 0.909 6 residues pruned to eliminate duplicates Z: 34 25.199 2.261 0.345 0.369 1.000 0.545 CA 1.660 30 residues pruned to eliminate duplicates Z: 7 5.500 1.837 0.243 0.410 0.833 0.667 CA 1.298 5 residues pruned to eliminate duplicates Z: 6 6.781 1.998 0.262 0.621 1.000 0.600 CB 1.073 6 residues pruned to eliminate duplicates Z: 35 35.647 2.211 0.738 0.745 0.971 0.471 CA 1.316 36 residues pruned to eliminate duplicates Z: 33 26.487 2.012 0.669 0.824 0.938 0.531 CA 1.123 33 residues pruned to eliminate duplicates Z: 36 31.117 2.131 0.568 0.712 0.943 0.429 CA 1.377 36 residues pruned to eliminate duplicates Z: 14 7.902 2.024 0.216 0.303 0.769 0.231 CB 1.442 14 residues pruned to eliminate duplicates Z: 16 16.705 2.236 0.524 0.459 0.867 0.267 CB 1.524 16 residues pruned to eliminate duplicates Z: 16 14.804 2.148 0.475 0.452 0.867 0.200 CA 1.462 16 residues pruned to eliminate duplicates Z: 17 16.951 2.171 0.465 0.529 0.875 0.375 CA 1.480 17 residues pruned to eliminate duplicates Z: 35 35.264 2.182 0.695 0.726 0.971 0.382 CA 1.374 35 residues pruned to eliminate duplicates Z: 37 31.521 2.139 0.669 0.705 0.944 0.333 CA 1.293 37 residues pruned to eliminate duplicates Z: 33 34.455 2.174 0.770 0.722 0.875 0.375 CA 1.480 33 residues pruned to eliminate duplicates Z: 35 30.581 2.168 0.627 0.746 0.912 0.294 CA 1.308 35 residues pruned to eliminate duplicates Z: 37 32.550 2.123 0.777 0.693 0.889 0.194 CA 1.356 37 residues pruned to eliminate duplicates Z: 37 36.055 2.169 0.859 0.696 0.917 0.389 CA 1.359 35 residues pruned to eliminate duplicates Z: 24 27.181 2.235 0.925 0.917 0.913 0.565 CA 1.018 24 residues pruned to eliminate duplicates Z: 38 33.447 2.122 0.759 0.711 1.000 0.459 CA 1.216 38 residues pruned to eliminate duplicates Z: 23 19.069 2.134 0.691 0.819 0.864 0.455 CA 0.989 23 residues pruned to eliminate duplicates Z: 34 33.720 2.196 0.634 0.740 0.970 0.364 CA 1.360 34 residues pruned to eliminate duplicates Z: 36 30.871 2.145 0.642 0.701 0.914 0.457 CA 1.350 36 residues pruned to eliminate duplicates Z: 36 34.470 2.178 0.721 0.741 0.943 0.400 CA 1.329 36 residues pruned to eliminate duplicates Z: 32 27.826 2.228 0.687 0.746 0.839 0.355 CA 1.273 32 residues pruned to eliminate duplicates Z: 36 32.779 2.154 0.690 0.723 0.943 0.257 CA 1.320 36 residues pruned to eliminate duplicates Z: 44 31.078 2.095 0.666 0.663 0.930 0.395 CA 1.256 44 residues pruned to eliminate duplicates Z: 23 27.564 2.164 0.925 0.798 0.955 0.273 CA 1.139 23 residues pruned to eliminate duplicates Z: 23 29.851 2.149 1.112 0.901 0.909 0.273 CA 1.101 23 residues pruned to eliminate duplicates Z: 36 32.963 2.185 0.734 0.756 0.943 0.486 CA 1.241 36 residues pruned to eliminate duplicates Z: 35 34.034 2.216 0.756 0.729 0.912 0.353 CA 1.338 36 residues pruned to eliminate duplicates Z: 28 28.882 2.184 0.801 0.888 0.889 0.296 CA 1.146 28 residues pruned to eliminate duplicates Z: 13 13.939 1.941 0.867 0.726 0.750 0.417 CA 1.208 13 residues pruned to eliminate duplicates Z: 20 20.686 2.051 0.756 0.744 0.789 0.211 CA 1.342 20 residues pruned to eliminate duplicates 137 residues left after pruning, divided into chains as follows: A: 11 B: 15 C: 9 D: 31 E: 34 F: 37 CC for partial structure against native data = 15.31 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.616, Connect. = 0.727 for dens.mod. cycle 1 = 0.300, Contrast = 0.664, Connect. = 0.737 for dens.mod. cycle 2 = 0.300, Contrast = 0.780, Connect. = 0.771 for dens.mod. cycle 3 = 0.300, Contrast = 0.792, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 0.797, Connect. = 0.774 for dens.mod. cycle 5 = 0.300, Contrast = 0.799, Connect. = 0.776 for dens.mod. cycle 6 = 0.300, Contrast = 0.800, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.801, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.801, Connect. = 0.780 for dens.mod. cycle 9 = 0.300, Contrast = 0.801, Connect. = 0.781 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1509 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 203 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 11.383 1.906 0.739 0.572 0.875 0.625 CA 1.294 B: 31 25.199 2.238 0.484 0.513 0.900 0.633 CA 1.518 8 residues pruned to eliminate duplicates C: 19 12.496 2.077 0.309 0.414 0.833 0.611 CB 1.423 D: 23 26.013 2.248 0.599 0.524 0.955 0.636 CA 1.579 23 residues pruned to eliminate duplicates E: 22 26.184 2.292 0.543 0.468 1.000 0.571 CA 1.668 22 residues pruned to eliminate duplicates F: 23 21.558 2.230 0.504 0.519 0.864 0.636 CB 1.557 23 residues pruned to eliminate duplicates G: 6 9.789 1.984 0.601 0.763 1.000 0.800 CA 1.092 H: 9 13.998 1.901 0.603 0.631 1.000 0.750 CA 1.436 9 residues pruned to eliminate duplicates I: 11 9.778 2.180 -0.069 0.626 0.900 0.600 CB 1.503 J: 22 17.757 2.211 0.221 0.525 0.952 0.571 CA 1.469 22 residues pruned to eliminate duplicates K: 13 13.663 2.029 0.496 0.492 0.833 0.667 CB 1.572 13 residues pruned to eliminate duplicates L: 33 24.487 2.244 0.484 0.495 0.844 0.688 CA 1.549 34 residues pruned to eliminate duplicates M: 12 14.513 2.085 0.395 0.592 1.000 0.636 CA 1.377 12 residues pruned to eliminate duplicates N: 8 6.023 1.662 0.578 0.468 0.714 0.571 N 1.256 O: 33 25.498 2.144 0.583 0.464 0.875 0.594 CA 1.575 33 residues pruned to eliminate duplicates P: 25 19.918 2.076 0.722 0.877 0.958 0.792 CA 0.862 6 residues pruned to eliminate duplicates Q: 35 16.309 2.162 0.228 0.401 0.882 0.500 CB 1.326 20 residues pruned to eliminate duplicates 6 1.912 1.855 -0.443 0.533 0.600 0.400 C 1.336 ? R: 21 22.130 2.149 0.825 0.911 0.950 0.450 CA 0.941 20 residues pruned to eliminate duplicates S: 32 27.396 2.227 0.527 0.506 0.903 0.613 CA 1.593 32 residues pruned to eliminate duplicates T: 15 17.332 2.090 0.499 0.571 0.857 0.643 CA 1.610 15 residues pruned to eliminate duplicates U: 10 14.251 2.118 0.848 0.848 0.889 0.556 CA 1.013 10 residues pruned to eliminate duplicates V: 7 6.753 1.835 0.423 0.526 1.000 0.833 CB 1.029 W: 8 6.425 1.697 0.471 0.511 0.714 0.571 CA 1.347 8 residues pruned to eliminate duplicates X: 31 23.113 2.207 0.534 0.451 0.867 0.567 CA 1.513 31 residues pruned to eliminate duplicates Y: 23 25.548 2.267 0.477 0.502 1.000 0.500 CA 1.623 23 residues pruned to eliminate duplicates Z: 7 6.558 2.110 0.138 0.493 0.833 0.500 CB 1.348 7 residues pruned to eliminate duplicates Z: 6 3.691 1.824 0.227 0.714 0.800 0.800 CB 0.760 Z: 36 23.387 2.193 0.332 0.385 1.000 0.629 CB 1.529 30 residues pruned to eliminate duplicates Z: 24 16.454 2.108 0.559 0.910 0.913 0.783 CA 0.811 24 residues pruned to eliminate duplicates Z: 7 6.320 1.741 0.492 0.831 0.833 0.667 N 0.895 Z: 29 18.984 2.023 0.529 0.883 0.964 0.893 CA 0.870 29 residues pruned to eliminate duplicates Z: 9 11.958 2.020 0.673 0.544 0.875 0.625 CA 1.370 9 residues pruned to eliminate duplicates Z: 12 11.220 1.925 0.553 0.400 0.818 0.273 CA 1.538 12 residues pruned to eliminate duplicates Z: 7 4.827 1.623 0.331 0.514 1.000 0.500 CB 0.900 Z: 32 20.322 2.202 0.247 0.399 0.935 0.613 CA 1.581 37 residues pruned to eliminate duplicates Z: 10 8.592 2.224 0.095 0.459 0.778 0.667 CB 1.576 10 residues pruned to eliminate duplicates Z: 11 9.151 2.069 0.181 0.539 0.900 0.600 CA 1.267 11 residues pruned to eliminate duplicates Z: 34 19.594 2.137 0.198 0.398 0.939 0.515 CA 1.579 36 residues pruned to eliminate duplicates Z: 6 8.483 1.999 0.122 0.816 1.000 0.800 CB 1.286 6 residues pruned to eliminate duplicates Z: 11 3.761 1.660 0.174 0.350 0.800 0.600 CB 0.898 11 residues pruned to eliminate duplicates Z: 10 11.638 1.911 0.889 0.581 0.778 0.778 CA 1.279 10 residues pruned to eliminate duplicates Z: 9 4.811 1.488 0.171 0.522 1.000 0.750 CB 0.956 Z: 14 10.237 2.152 0.355 0.400 0.769 0.615 CB 1.406 12 residues pruned to eliminate duplicates Z: 35 21.104 2.221 0.295 0.365 0.941 0.588 CB 1.546 25 residues pruned to eliminate duplicates Z: 35 18.698 2.219 0.220 0.288 0.971 0.588 CA 1.549 12 residues pruned to eliminate duplicates Z: 12 7.364 1.935 -0.034 0.559 0.909 0.636 CA 1.234 12 residues pruned to eliminate duplicates Z: 40 33.622 2.070 0.706 0.703 0.974 0.256 CA 1.301 26 residues pruned to eliminate duplicates Z: 34 24.903 2.064 0.514 0.691 0.970 0.545 CA 1.201 34 residues pruned to eliminate duplicates Z: 23 25.894 2.262 0.574 0.535 0.955 0.727 CA 1.570 23 residues pruned to eliminate duplicates Z: 16 5.841 1.674 -0.065 0.413 0.800 0.400 CB 1.320 13 residues pruned to eliminate duplicates Z: 33 24.299 2.178 0.470 0.466 0.875 0.625 CA 1.586 33 residues pruned to eliminate duplicates Z: 22 19.833 2.285 0.204 0.535 0.952 0.667 CA 1.596 22 residues pruned to eliminate duplicates Z: 15 15.614 2.169 0.389 0.490 1.000 0.500 CA 1.400 7 residues pruned to eliminate duplicates Z: 27 31.951 2.124 0.877 0.907 0.923 0.538 CA 1.210 32 residues pruned to eliminate duplicates Z: 35 18.725 2.164 0.291 0.366 0.882 0.441 CB 1.505 31 residues pruned to eliminate duplicates Z: 30 20.109 2.174 0.308 0.381 0.931 0.517 CB 1.601 30 residues pruned to eliminate duplicates Z: 22 24.108 2.081 0.767 0.868 0.952 0.571 CA 1.098 20 residues pruned to eliminate duplicates Z: 9 8.093 1.789 0.519 0.663 0.875 0.750 N 1.035 Z: 16 10.992 2.124 0.259 0.489 0.867 0.533 CA 1.238 16 residues pruned to eliminate duplicates Z: 18 12.221 2.054 0.343 0.363 1.000 0.529 CB 1.244 18 residues pruned to eliminate duplicates Z: 23 16.101 2.125 0.348 0.425 0.864 0.636 CA 1.500 23 residues pruned to eliminate duplicates Z: 36 17.782 2.190 0.260 0.318 0.886 0.429 CA 1.503 36 residues pruned to eliminate duplicates Z: 9 9.099 2.040 0.114 0.591 0.875 0.750 CA 1.484 9 residues pruned to eliminate duplicates Z: 14 14.979 1.954 0.680 0.810 0.846 0.308 CA 1.141 14 residues pruned to eliminate duplicates Z: 36 14.073 2.097 0.123 0.316 0.914 0.486 CB 1.355 36 residues pruned to eliminate duplicates Z: 25 16.257 2.073 0.381 0.927 1.000 0.667 CA 0.813 25 residues pruned to eliminate duplicates Z: 6 4.085 1.750 0.287 0.843 1.000 1.000 CA 0.604 Z: 24 22.253 2.155 0.627 0.897 0.913 0.739 CA 1.037 24 residues pruned to eliminate duplicates Z: 7 8.629 2.157 0.020 0.731 1.000 1.000 CA 1.301 7 residues pruned to eliminate duplicates Z: 11 5.835 1.708 -0.021 0.525 0.900 0.500 N 1.196 9 residues pruned to eliminate duplicates Z: 33 14.157 2.109 0.133 0.293 0.875 0.438 CB 1.509 21 residues pruned to eliminate duplicates Z: 6 3.880 1.956 0.140 0.216 1.000 0.400 CB 1.088 Z: 36 15.998 2.080 0.212 0.337 0.886 0.400 CA 1.447 35 residues pruned to eliminate duplicates Z: 17 10.075 1.892 0.420 0.460 0.812 0.500 CA 1.202 17 residues pruned to eliminate duplicates Z: 25 26.020 2.136 0.776 0.925 1.000 0.458 CA 0.983 25 residues pruned to eliminate duplicates Z: 8 6.736 1.677 0.256 0.701 0.857 0.429 CB 1.174 8 residues pruned to eliminate duplicates Z: 28 23.624 2.104 0.598 0.924 0.926 0.407 CA 1.026 28 residues pruned to eliminate duplicates Z: 6 6.883 1.846 0.217 0.625 1.000 1.000 CB 1.217 6 residues pruned to eliminate duplicates Z: 12 11.860 2.112 0.319 0.455 0.818 0.545 CB 1.644 12 residues pruned to eliminate duplicates Z: 6 10.549 1.779 0.480 0.851 1.000 0.400 CA 1.326 6 residues pruned to eliminate duplicates Z: 6 3.837 2.003 0.093 0.623 0.600 0.400 CB 1.164 6 residues pruned to eliminate duplicates Z: 9 10.934 2.223 0.185 0.455 1.000 0.625 CA 1.535 9 residues pruned to eliminate duplicates Z: 7 4.402 1.623 0.150 0.550 0.833 0.500 CB 1.101 6 residues pruned to eliminate duplicates 12 1.848 1.498 0.220 0.373 0.545 0.364 N 0.641 ? Z: 9 3.213 1.731 0.092 0.284 0.750 0.375 CA 1.022 9 residues pruned to eliminate duplicates Z: 45 17.979 2.083 0.342 0.337 0.841 0.477 CB 1.377 60 residues pruned to eliminate duplicates Z: 6 4.195 1.677 0.216 0.268 0.800 0.600 CA 1.497 Z: 8 8.885 1.834 0.656 0.747 0.857 0.857 N 1.035 9 residues pruned to eliminate duplicates Z: 18 14.487 2.027 0.348 0.461 0.882 0.353 CA 1.516 18 residues pruned to eliminate duplicates Z: 12 10.259 1.871 0.699 0.466 0.727 0.545 CB 1.385 12 residues pruned to eliminate duplicates Z: 7 5.715 1.800 -0.358 0.842 1.000 0.833 N 1.505 7 residues pruned to eliminate duplicates Z: 6 3.733 1.721 0.424 0.451 0.800 0.600 CB 0.896 Z: 14 20.013 2.222 0.496 0.474 0.923 0.462 CA 1.857 14 residues pruned to eliminate duplicates Z: 16 12.906 2.030 0.207 0.579 1.000 0.600 CA 1.261 Z: 18 12.098 2.061 0.349 0.505 0.941 0.529 CB 1.115 18 residues pruned to eliminate duplicates Z: 16 11.723 2.058 0.434 0.454 0.933 0.733 CB 1.152 16 residues pruned to eliminate duplicates Z: 12 8.080 1.953 0.314 0.301 0.818 0.455 N 1.448 18 residues pruned to eliminate duplicates Z: 10 3.142 1.482 0.137 0.288 0.889 0.333 CB 0.888 Z: 8 4.126 1.610 0.496 0.210 0.714 0.571 N 1.276 Using tripeptides from previous cycle as seeds Z: 8 8.551 1.755 0.709 0.456 1.000 0.429 CA 1.127 8 residues pruned to eliminate duplicates Z: 18 13.225 2.056 0.301 0.499 0.941 0.412 CA 1.275 15 residues pruned to eliminate duplicates Z: 6 5.940 1.508 0.675 0.615 1.000 0.400 CA 0.943 6 residues pruned to eliminate duplicates Z: 17 12.678 2.059 0.490 0.469 0.938 0.500 CA 1.137 17 residues pruned to eliminate duplicates Z: 20 13.277 2.028 0.386 0.430 0.947 0.474 CA 1.230 18 residues pruned to eliminate duplicates Z: 6 8.782 2.356 0.243 0.610 1.000 0.800 CB 1.208 10 residues pruned to eliminate duplicates Z: 8 8.057 1.969 0.342 0.567 1.000 0.714 CB 1.080 8 residues pruned to eliminate duplicates Z: 16 9.555 2.168 0.345 0.469 0.733 0.600 CA 1.190 16 residues pruned to eliminate duplicates Z: 18 13.655 2.139 0.458 0.482 0.824 0.471 CA 1.314 16 residues pruned to eliminate duplicates Z: 6 9.716 1.986 0.721 0.782 1.000 0.600 CA 0.992 6 residues pruned to eliminate duplicates Z: 11 6.832 1.895 0.321 0.412 0.900 0.300 CA 1.051 Z: 6 6.479 1.814 0.422 0.801 1.000 0.600 CA 0.864 6 residues pruned to eliminate duplicates Z: 8 3.357 2.023 0.138 0.325 0.857 0.143 CA 0.780 8 residues pruned to eliminate duplicates Z: 10 4.194 1.911 0.287 0.355 0.889 0.111 CA 0.748 10 residues pruned to eliminate duplicates Z: 10 5.741 2.025 0.244 0.460 0.889 0.333 CA 0.890 10 residues pruned to eliminate duplicates Z: 8 5.376 1.983 0.225 0.333 1.000 0.143 CA 1.003 7 residues pruned to eliminate duplicates Z: 6 4.119 1.615 0.592 0.349 0.800 0.600 CA 1.055 6 residues pruned to eliminate duplicates Z: 9 16.132 1.943 0.851 0.596 1.000 0.875 CA 1.447 9 residues pruned to eliminate duplicates Z: 8 16.519 2.212 0.609 0.568 1.000 0.571 CA 1.642 8 residues pruned to eliminate duplicates Z: 10 7.213 1.865 0.522 0.471 0.778 0.667 CA 1.122 10 residues pruned to eliminate duplicates Z: 31 27.237 2.278 0.586 0.504 0.867 0.600 CA 1.582 31 residues pruned to eliminate duplicates Z: 33 24.352 2.193 0.590 0.497 0.844 0.688 CA 1.468 33 residues pruned to eliminate duplicates Z: 31 29.311 2.285 0.538 0.512 0.933 0.633 CA 1.612 31 residues pruned to eliminate duplicates Z: 22 29.200 2.289 0.619 0.602 0.952 0.667 CA 1.638 22 residues pruned to eliminate duplicates Z: 7 5.076 1.456 1.210 0.430 0.833 0.833 CA 0.832 7 residues pruned to eliminate duplicates Z: 24 17.003 2.152 0.482 0.430 0.870 0.522 CA 1.374 24 residues pruned to eliminate duplicates Z: 30 26.707 2.278 0.567 0.476 0.931 0.483 CA 1.529 30 residues pruned to eliminate duplicates Z: 24 25.642 2.251 0.597 0.518 0.913 0.522 CA 1.600 24 residues pruned to eliminate duplicates Z: 32 29.484 2.284 0.576 0.503 0.903 0.645 CA 1.624 32 residues pruned to eliminate duplicates Z: 23 27.634 2.342 0.540 0.514 0.955 0.591 CA 1.687 23 residues pruned to eliminate duplicates Z: 23 21.884 2.218 0.366 0.516 1.000 0.545 CA 1.516 23 residues pruned to eliminate duplicates Z: 23 22.094 2.255 0.472 0.503 0.955 0.591 CA 1.481 23 residues pruned to eliminate duplicates Z: 23 23.670 2.291 0.489 0.523 0.955 0.636 CA 1.515 23 residues pruned to eliminate duplicates Z: 23 26.975 2.271 0.590 0.542 0.955 0.636 CA 1.600 23 residues pruned to eliminate duplicates Z: 6 5.225 1.726 0.375 0.387 1.000 0.600 CA 1.111 Z: 6 4.705 1.590 0.177 0.422 1.000 0.800 N 1.218 6 residues pruned to eliminate duplicates Z: 19 12.358 2.201 0.253 0.330 0.889 0.389 CB 1.431 25 residues pruned to eliminate duplicates Z: 7 4.594 1.807 0.284 0.332 0.833 0.333 CA 1.165 7 residues pruned to eliminate duplicates Z: 36 22.287 2.160 0.313 0.415 0.971 0.543 CA 1.495 36 residues pruned to eliminate duplicates Z: 35 19.665 2.143 0.245 0.363 0.971 0.588 CB 1.510 35 residues pruned to eliminate duplicates Z: 33 18.230 2.204 0.281 0.382 0.875 0.438 CA 1.479 33 residues pruned to eliminate duplicates Z: 36 21.948 2.205 0.323 0.407 0.914 0.600 CA 1.533 36 residues pruned to eliminate duplicates Z: 26 15.782 2.095 0.473 0.316 0.880 0.560 CB 1.424 12 residues pruned to eliminate duplicates Z: 6 4.425 1.778 0.404 0.327 1.000 0.600 CA 0.958 Z: 6 4.845 1.504 0.577 0.332 1.000 0.200 CB 1.098 Z: 7 6.770 1.962 0.374 0.357 1.000 0.500 N 1.196 7 residues pruned to eliminate duplicates Z: 36 31.647 2.185 0.702 0.712 0.914 0.543 CA 1.298 36 residues pruned to eliminate duplicates Z: 20 16.267 2.006 0.466 0.533 0.947 0.263 CA 1.297 18 residues pruned to eliminate duplicates Z: 29 23.041 2.098 0.513 0.902 0.964 0.714 CA 1.014 29 residues pruned to eliminate duplicates Z: 33 26.243 2.168 0.661 0.730 0.938 0.469 CA 1.116 33 residues pruned to eliminate duplicates Z: 33 31.767 2.198 0.821 0.680 0.906 0.438 CA 1.313 35 residues pruned to eliminate duplicates Z: 22 19.344 2.076 0.668 0.905 0.905 0.762 CA 0.959 22 residues pruned to eliminate duplicates Z: 34 24.630 2.106 0.554 0.700 0.909 0.545 CA 1.201 33 residues pruned to eliminate duplicates Z: 22 20.812 2.173 0.837 0.918 0.952 0.762 CA 0.842 22 residues pruned to eliminate duplicates Z: 34 34.895 2.145 0.846 0.707 0.939 0.515 CA 1.353 35 residues pruned to eliminate duplicates Z: 25 29.071 2.199 0.840 0.918 0.958 0.750 CA 1.079 25 residues pruned to eliminate duplicates Z: 24 30.160 2.163 1.054 0.836 1.000 0.435 CA 1.059 25 residues pruned to eliminate duplicates Z: 27 27.688 2.189 0.857 0.889 0.962 0.538 CA 1.000 27 residues pruned to eliminate duplicates Z: 35 29.397 2.151 0.732 0.698 0.853 0.235 CA 1.325 35 residues pruned to eliminate duplicates Z: 35 28.040 2.158 0.689 0.710 0.882 0.294 CA 1.236 35 residues pruned to eliminate duplicates Z: 32 26.087 2.180 0.714 0.731 0.839 0.290 CA 1.214 32 residues pruned to eliminate duplicates Z: 37 32.864 2.142 0.710 0.706 0.944 0.500 CA 1.313 36 residues pruned to eliminate duplicates Z: 23 23.389 2.183 0.976 0.924 0.864 0.364 CA 0.940 23 residues pruned to eliminate duplicates Z: 36 24.712 2.121 0.601 0.667 0.857 0.400 CA 1.229 36 residues pruned to eliminate duplicates Z: 33 27.471 2.176 0.780 0.712 0.781 0.531 CA 1.324 33 residues pruned to eliminate duplicates Z: 37 38.009 2.188 0.794 0.694 0.972 0.500 CA 1.390 36 residues pruned to eliminate duplicates Z: 10 17.379 1.912 0.892 0.880 1.000 0.778 CA 1.161 10 residues pruned to eliminate duplicates Z: 37 29.992 2.139 0.646 0.719 0.889 0.306 CA 1.311 37 residues pruned to eliminate duplicates Z: 38 32.669 2.106 0.757 0.680 0.919 0.324 CA 1.339 38 residues pruned to eliminate duplicates Z: 39 30.857 2.125 0.770 0.680 0.921 0.368 CA 1.224 39 residues pruned to eliminate duplicates Z: 38 26.740 2.063 0.589 0.656 0.838 0.270 CA 1.385 38 residues pruned to eliminate duplicates Z: 37 26.890 2.130 0.668 0.680 0.833 0.361 CA 1.282 37 residues pruned to eliminate duplicates Z: 39 29.353 2.104 0.658 0.673 0.921 0.368 CA 1.264 39 residues pruned to eliminate duplicates Z: 38 34.128 2.125 0.735 0.670 0.946 0.405 CA 1.375 38 residues pruned to eliminate duplicates Z: 6 2.904 1.845 0.470 0.296 0.600 0.400 N 1.003 6 residues pruned to eliminate duplicates 137 residues left after pruning, divided into chains as follows: A: 11 B: 15 C: 8 D: 31 E: 34 F: 38 CC for partial structure against native data = 15.14 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.620, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.666, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.780, Connect. = 0.771 for dens.mod. cycle 3 = 0.300, Contrast = 0.793, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 0.798, Connect. = 0.774 for dens.mod. cycle 5 = 0.300, Contrast = 0.801, Connect. = 0.776 for dens.mod. cycle 6 = 0.300, Contrast = 0.802, Connect. = 0.777 for dens.mod. cycle 7 = 0.300, Contrast = 0.803, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.803, Connect. = 0.780 for dens.mod. cycle 9 = 0.300, Contrast = 0.803, Connect. = 0.782 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1504 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 200 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 9.543 1.922 0.502 0.549 0.889 0.667 CA 1.181 B: 12 16.901 2.141 0.471 0.524 1.000 0.545 CA 1.580 C: 35 19.686 2.220 0.273 0.350 0.941 0.500 CA 1.494 D: 17 12.407 2.171 0.302 0.418 0.812 0.500 CA 1.471 13 residues pruned to eliminate duplicates E: 12 14.689 2.056 0.466 0.892 1.000 0.909 CA 1.056 F: 21 22.128 2.244 0.407 0.555 0.950 0.700 CA 1.563 12 residues pruned to eliminate duplicates G: 24 18.451 2.183 0.372 0.473 0.913 0.565 CA 1.446 23 residues pruned to eliminate duplicates H: 22 16.835 2.222 0.251 0.480 0.905 0.524 CA 1.490 22 residues pruned to eliminate duplicates I: 12 15.640 2.262 0.286 0.580 0.909 0.636 CA 1.651 11 residues pruned to eliminate duplicates J: 9 10.084 2.061 0.380 0.533 0.875 0.500 CA 1.386 10 residues pruned to eliminate duplicates K: 21 21.345 2.226 0.393 0.560 0.900 0.600 CA 1.613 21 residues pruned to eliminate duplicates L: 9 13.380 2.120 0.547 0.507 0.875 0.625 CA 1.636 9 residues pruned to eliminate duplicates M: 22 20.643 2.159 0.443 0.527 0.905 0.571 CB 1.556 22 residues pruned to eliminate duplicates N: 7 6.835 1.874 0.299 0.746 1.000 0.667 CB 0.920 O: 22 23.333 2.218 0.346 0.552 1.000 0.810 CA 1.621 22 residues pruned to eliminate duplicates P: 32 25.429 2.135 0.667 0.445 0.871 0.516 CA 1.559 31 residues pruned to eliminate duplicates Q: 23 24.201 2.005 0.787 0.869 0.955 0.273 CA 1.102 13 residues pruned to eliminate duplicates R: 25 21.053 2.102 0.741 0.874 0.875 0.417 CA 0.977 25 residues pruned to eliminate duplicates S: 35 16.127 2.205 0.186 0.356 0.912 0.500 CA 1.356 35 residues pruned to eliminate duplicates T: 34 18.071 2.250 0.151 0.362 0.879 0.545 CB 1.604 27 residues pruned to eliminate duplicates U: 14 8.182 2.055 0.213 0.317 0.846 0.385 CA 1.317 14 residues pruned to eliminate duplicates V: 23 23.481 2.231 0.609 0.487 0.955 0.500 CA 1.481 23 residues pruned to eliminate duplicates W: 9 10.499 2.071 0.171 0.711 0.875 0.750 CA 1.443 X: 33 25.083 2.162 0.601 0.493 0.875 0.594 CA 1.474 33 residues pruned to eliminate duplicates Y: 35 19.596 2.238 0.273 0.325 0.912 0.618 CB 1.568 29 residues pruned to eliminate duplicates Z: 20 14.758 2.101 0.404 0.314 0.947 0.526 CB 1.488 20 residues pruned to eliminate duplicates Z: 36 15.232 2.183 0.202 0.312 0.886 0.514 CA 1.365 29 residues pruned to eliminate duplicates Z: 27 22.133 2.062 0.675 0.921 0.962 0.654 CA 0.920 23 residues pruned to eliminate duplicates Z: 29 21.581 2.042 0.488 0.878 0.929 0.679 CA 1.049 26 residues pruned to eliminate duplicates Z: 10 13.700 2.150 0.834 0.842 0.778 0.444 CA 1.110 10 residues pruned to eliminate duplicates Z: 8 9.295 2.039 0.108 0.666 0.857 0.714 CB 1.556 8 residues pruned to eliminate duplicates Z: 14 11.347 2.042 0.261 0.461 0.846 0.308 CB 1.503 6 residues pruned to eliminate duplicates Z: 6 6.894 2.205 0.030 0.544 1.000 0.800 CB 1.300 6 residues pruned to eliminate duplicates Z: 23 26.377 2.141 0.835 0.917 1.000 0.545 CA 1.010 23 residues pruned to eliminate duplicates Z: 10 17.123 2.131 0.443 0.607 1.000 0.444 N 1.677 11 residues pruned to eliminate duplicates Z: 36 19.454 2.238 0.247 0.330 0.943 0.457 CB 1.506 36 residues pruned to eliminate duplicates Z: 7 5.836 1.943 0.242 0.246 0.833 0.500 CA 1.590 Z: 12 17.444 2.125 0.628 0.587 0.909 0.727 CB 1.539 12 residues pruned to eliminate duplicates Z: 10 9.184 1.784 0.595 0.495 0.889 0.667 CA 1.217 10 residues pruned to eliminate duplicates Z: 36 19.650 2.198 0.236 0.372 0.971 0.543 CA 1.444 18 residues pruned to eliminate duplicates Z: 11 17.644 2.098 0.748 0.916 0.900 0.400 CA 1.194 11 residues pruned to eliminate duplicates Z: 10 6.394 1.875 0.144 0.410 0.889 0.556 CA 1.229 10 residues pruned to eliminate duplicates Z: 11 5.744 1.708 -0.140 0.476 0.900 0.500 N 1.408 Z: 29 22.290 2.054 0.637 0.883 0.786 0.321 CA 1.154 29 residues pruned to eliminate duplicates Z: 25 19.903 2.136 0.375 0.919 0.917 0.667 CA 1.064 25 residues pruned to eliminate duplicates Z: 12 8.014 2.128 0.105 0.386 0.818 0.455 CA 1.418 12 residues pruned to eliminate duplicates Z: 33 26.701 2.134 0.575 0.740 0.875 0.688 CA 1.294 33 residues pruned to eliminate duplicates Z: 17 15.707 2.129 0.350 0.546 0.875 0.562 CA 1.493 17 residues pruned to eliminate duplicates Z: 21 20.637 2.096 0.751 0.886 0.900 0.350 CA 1.008 21 residues pruned to eliminate duplicates Z: 20 13.924 2.251 0.205 0.403 0.895 0.632 CA 1.457 20 residues pruned to eliminate duplicates Z: 36 16.202 2.169 0.165 0.300 0.914 0.400 CB 1.482 36 residues pruned to eliminate duplicates Z: 21 23.416 2.147 0.983 0.899 0.900 0.700 CA 0.977 21 residues pruned to eliminate duplicates Z: 10 8.585 2.184 0.107 0.619 0.778 0.556 CB 1.359 10 residues pruned to eliminate duplicates Z: 7 8.853 2.070 0.276 0.665 0.833 0.667 CB 1.410 7 residues pruned to eliminate duplicates Z: 7 4.555 1.765 -0.244 0.611 1.000 0.833 N 1.255 7 residues pruned to eliminate duplicates Z: 30 21.268 2.199 0.284 0.450 0.966 0.621 CA 1.524 30 residues pruned to eliminate duplicates Z: 8 5.962 1.808 0.220 0.582 1.000 1.000 CB 0.945 Z: 11 18.396 2.158 0.936 0.870 0.900 0.500 CA 1.129 11 residues pruned to eliminate duplicates Z: 14 9.858 2.025 0.346 0.579 0.769 0.538 CA 1.209 Z: 7 5.714 1.867 0.140 0.581 0.833 0.500 CB 1.217 8 residues pruned to eliminate duplicates Z: 6 6.500 1.826 0.346 0.846 1.000 1.000 CA 0.879 Z: 34 17.574 2.031 0.259 0.313 0.970 0.394 CA 1.516 34 residues pruned to eliminate duplicates Z: 12 5.239 1.853 0.023 0.449 0.818 0.455 CB 1.073 8 residues pruned to eliminate duplicates Z: 23 15.437 2.056 0.467 0.920 0.909 0.818 CA 0.846 23 residues pruned to eliminate duplicates Z: 23 18.230 2.132 0.391 0.879 0.864 0.591 CA 1.100 23 residues pruned to eliminate duplicates Z: 37 20.580 2.173 0.330 0.350 0.944 0.528 CB 1.479 37 residues pruned to eliminate duplicates Z: 17 17.469 2.059 0.659 0.913 0.812 0.375 CA 1.113 17 residues pruned to eliminate duplicates Z: 14 9.785 2.153 0.082 0.525 0.923 0.692 CA 1.232 18 residues pruned to eliminate duplicates Z: 34 17.055 2.163 0.208 0.351 0.909 0.333 CA 1.468 34 residues pruned to eliminate duplicates Z: 6 9.912 1.840 1.001 0.677 1.000 0.600 N 1.023 Z: 7 5.741 1.934 0.063 0.689 1.000 0.667 CB 0.958 7 residues pruned to eliminate duplicates Z: 31 23.373 1.979 0.712 0.808 0.933 0.533 CA 1.032 31 residues pruned to eliminate duplicates Z: 35 17.268 2.224 0.155 0.370 0.853 0.529 CA 1.554 26 residues pruned to eliminate duplicates Z: 23 19.531 2.057 0.425 0.590 0.955 0.818 CB 1.366 22 residues pruned to eliminate duplicates Z: 27 16.565 1.812 0.650 0.628 0.923 0.538 CA 1.043 27 residues pruned to eliminate duplicates Z: 8 5.135 1.472 0.396 0.708 0.714 0.429 N 1.095 8 residues pruned to eliminate duplicates Z: 10 6.925 1.959 0.049 0.607 0.889 0.556 CB 1.141 10 residues pruned to eliminate duplicates Z: 7 6.054 1.865 0.076 0.604 0.833 0.500 C 1.338 7 residues pruned to eliminate duplicates Z: 11 5.953 1.811 0.107 0.473 0.900 0.300 CA 1.072 9 residues pruned to eliminate duplicates Z: 12 10.515 2.208 0.147 0.463 1.000 0.727 CA 1.299 12 residues pruned to eliminate duplicates Z: 7 6.366 1.914 -0.002 0.539 1.000 0.833 C 1.310 Z: 10 5.071 1.612 -0.008 0.547 0.778 0.556 CB 1.299 Z: 22 11.599 1.897 0.345 0.485 0.810 0.524 CA 1.244 19 residues pruned to eliminate duplicates Z: 32 22.283 2.151 0.390 0.421 0.935 0.516 CA 1.554 32 residues pruned to eliminate duplicates Z: 6 6.618 1.781 0.510 0.613 1.000 0.600 CA 0.989 6 residues pruned to eliminate duplicates Z: 25 22.616 2.033 0.660 0.912 0.958 0.750 CA 1.011 25 residues pruned to eliminate duplicates Z: 20 17.598 2.087 0.820 0.937 0.947 0.737 CA 0.781 20 residues pruned to eliminate duplicates Z: 32 23.664 2.158 0.620 0.707 0.903 0.484 CA 1.115 41 residues pruned to eliminate duplicates Z: 11 6.841 1.990 0.393 0.836 0.900 0.600 CA 0.649 11 residues pruned to eliminate duplicates Z: 9 5.069 1.541 0.302 0.470 0.750 0.500 CA 1.227 7 residues pruned to eliminate duplicates Z: 11 13.880 1.996 0.463 0.542 0.900 0.500 CA 1.602 11 residues pruned to eliminate duplicates Z: 20 25.951 2.257 0.541 0.534 1.000 0.632 CA 1.655 21 residues pruned to eliminate duplicates Z: 6 7.535 1.953 0.172 0.864 1.000 0.600 CA 1.080 6 residues pruned to eliminate duplicates Z: 13 8.720 2.027 0.333 0.532 0.833 0.500 CA 1.083 14 residues pruned to eliminate duplicates Z: 6 4.825 1.683 0.171 0.656 0.800 0.600 O 1.184 6 residues pruned to eliminate duplicates Z: 12 6.523 1.684 0.132 0.426 0.818 0.273 C 1.362 Using tripeptides from previous cycle as seeds Z: 12 10.728 2.068 0.078 0.598 0.909 0.636 CA 1.453 15 residues pruned to eliminate duplicates Z: 8 7.068 1.681 0.669 0.462 1.000 0.429 N 0.990 8 residues pruned to eliminate duplicates Z: 18 13.508 2.094 0.226 0.494 0.941 0.588 CB 1.364 19 residues pruned to eliminate duplicates Z: 6 9.137 2.170 0.458 0.651 0.800 0.200 CA 1.402 6 residues pruned to eliminate duplicates Z: 17 11.063 2.139 0.130 0.543 0.812 0.625 CA 1.350 17 residues pruned to eliminate duplicates Z: 15 15.313 2.205 0.543 0.545 0.929 0.571 CA 1.240 18 residues pruned to eliminate duplicates Z: 6 4.649 2.268 -0.046 0.448 0.800 0.600 CB 1.267 6 residues pruned to eliminate duplicates Z: 20 15.338 2.049 0.352 0.495 0.947 0.526 CB 1.347 20 residues pruned to eliminate duplicates Z: 6 7.254 1.957 0.852 0.808 0.800 0.800 CA 0.856 6 residues pruned to eliminate duplicates Z: 18 14.209 2.120 0.439 0.505 0.824 0.529 CA 1.365 18 residues pruned to eliminate duplicates Z: 7 4.817 2.029 0.138 0.405 1.000 0.167 CA 0.941 Z: 6 7.787 1.724 0.607 0.401 1.000 0.600 CB 1.394 6 residues pruned to eliminate duplicates Z: 10 8.571 1.921 0.490 0.461 0.778 0.556 CA 1.336 10 residues pruned to eliminate duplicates Z: 22 16.578 2.195 0.451 0.412 0.857 0.571 CA 1.453 22 residues pruned to eliminate duplicates Z: 8 5.839 1.597 0.631 0.314 0.857 0.571 N 1.214 8 residues pruned to eliminate duplicates Z: 31 23.815 2.235 0.334 0.466 0.967 0.500 CA 1.561 31 residues pruned to eliminate duplicates Z: 31 25.530 2.222 0.484 0.497 0.933 0.667 CA 1.518 31 residues pruned to eliminate duplicates Z: 22 20.937 2.279 0.465 0.475 0.857 0.524 CA 1.637 22 residues pruned to eliminate duplicates Z: 24 15.153 2.078 0.396 0.469 0.913 0.522 CA 1.232 24 residues pruned to eliminate duplicates Z: 34 20.061 2.126 0.557 0.434 0.818 0.545 CA 1.379 34 residues pruned to eliminate duplicates Z: 23 24.356 2.308 0.589 0.511 0.909 0.682 CA 1.539 23 residues pruned to eliminate duplicates Z: 30 21.740 2.071 0.418 0.491 0.931 0.552 CB 1.490 30 residues pruned to eliminate duplicates Z: 22 20.460 2.269 0.462 0.517 0.905 0.619 CA 1.462 22 residues pruned to eliminate duplicates Z: 31 27.453 2.241 0.497 0.498 0.967 0.567 CA 1.548 31 residues pruned to eliminate duplicates Z: 32 23.394 2.200 0.532 0.444 0.935 0.548 CA 1.411 32 residues pruned to eliminate duplicates Z: 21 24.491 2.314 0.514 0.528 1.000 0.600 CA 1.521 21 residues pruned to eliminate duplicates Z: 12 13.997 2.065 0.535 0.449 0.818 0.364 CB 1.714 12 residues pruned to eliminate duplicates Z: 12 17.455 2.006 0.669 0.483 1.000 0.636 CB 1.599 12 residues pruned to eliminate duplicates Z: 10 14.628 2.241 0.429 0.536 0.889 0.444 CA 1.653 9 residues pruned to eliminate duplicates Z: 7 7.030 2.194 0.185 0.461 1.000 0.667 CA 1.148 Z: 6 3.301 1.679 0.266 0.426 0.800 0.200 CA 0.938 Z: 7 5.320 1.372 1.470 0.377 0.833 0.333 CA 0.877 7 residues pruned to eliminate duplicates Z: 34 20.192 2.235 0.186 0.363 0.970 0.424 CA 1.584 34 residues pruned to eliminate duplicates Z: 34 18.635 2.271 0.145 0.355 0.909 0.515 CA 1.605 34 residues pruned to eliminate duplicates Z: 35 22.129 2.231 0.311 0.376 0.941 0.559 CA 1.575 51 residues pruned to eliminate duplicates Z: 6 2.864 1.773 0.545 0.286 0.800 0.800 CA 0.743 Z: 6 3.751 1.869 0.321 0.295 0.600 0.400 CB 1.425 Z: 6 4.678 1.694 0.537 0.403 1.000 0.400 N 0.889 Z: 7 10.435 1.958 0.466 0.453 1.000 0.667 CB 1.558 7 residues pruned to eliminate duplicates Z: 6 7.315 1.928 0.378 0.437 1.000 0.800 CB 1.314 6 residues pruned to eliminate duplicates Z: 34 24.495 2.113 0.527 0.669 0.879 0.515 CA 1.286 34 residues pruned to eliminate duplicates Z: 20 18.116 2.005 0.508 0.485 1.000 0.368 CA 1.396 20 residues pruned to eliminate duplicates Z: 17 14.511 2.143 0.394 0.483 0.875 0.562 CA 1.411 17 residues pruned to eliminate duplicates Z: 18 12.640 1.932 0.525 0.278 0.882 0.353 N 1.515 18 residues pruned to eliminate duplicates Z: 21 20.309 2.098 0.616 0.526 0.950 0.600 CA 1.375 21 residues pruned to eliminate duplicates Z: 33 32.128 2.204 0.672 0.757 0.969 0.500 CA 1.266 33 residues pruned to eliminate duplicates Z: 39 30.416 2.152 0.552 0.670 0.974 0.526 CA 1.296 39 residues pruned to eliminate duplicates Z: 18 15.346 2.143 0.380 0.453 0.882 0.118 CB 1.496 18 residues pruned to eliminate duplicates Z: 37 30.761 2.138 0.527 0.732 0.972 0.694 CA 1.312 37 residues pruned to eliminate duplicates Z: 34 28.811 2.151 0.639 0.720 0.939 0.606 CA 1.242 34 residues pruned to eliminate duplicates Z: 33 27.296 2.186 0.596 0.706 0.875 0.438 CA 1.310 33 residues pruned to eliminate duplicates Z: 35 31.400 2.157 0.614 0.735 0.971 0.471 CA 1.291 35 residues pruned to eliminate duplicates Z: 7 9.046 2.103 0.741 0.708 1.000 0.833 CA 0.835 7 residues pruned to eliminate duplicates Z: 39 28.629 2.141 0.607 0.678 0.921 0.553 CA 1.244 39 residues pruned to eliminate duplicates Z: 39 31.309 2.130 0.633 0.688 0.947 0.447 CA 1.298 39 residues pruned to eliminate duplicates Z: 34 29.387 2.144 0.584 0.701 0.970 0.364 CA 1.293 34 residues pruned to eliminate duplicates Z: 34 30.631 2.180 0.670 0.714 0.879 0.394 CA 1.373 34 residues pruned to eliminate duplicates Z: 39 28.476 2.129 0.642 0.665 0.868 0.316 CA 1.306 38 residues pruned to eliminate duplicates Z: 27 30.436 2.143 0.818 0.919 0.962 0.500 CA 1.123 27 residues pruned to eliminate duplicates Z: 22 22.472 2.074 0.880 0.822 0.905 0.333 CA 1.051 22 residues pruned to eliminate duplicates Z: 33 30.211 2.160 0.684 0.740 0.938 0.406 CA 1.263 33 residues pruned to eliminate duplicates Z: 24 26.068 2.156 0.863 0.941 0.957 0.435 CA 0.982 24 residues pruned to eliminate duplicates Z: 38 28.525 2.136 0.598 0.687 0.919 0.432 CA 1.260 38 residues pruned to eliminate duplicates Z: 38 25.778 2.104 0.523 0.672 0.865 0.432 CA 1.305 38 residues pruned to eliminate duplicates Z: 36 33.931 2.105 0.710 0.748 0.914 0.429 CA 1.396 35 residues pruned to eliminate duplicates Z: 23 26.289 2.151 0.997 0.861 0.818 0.500 CA 1.172 23 residues pruned to eliminate duplicates Z: 37 33.927 2.154 0.731 0.719 0.944 0.389 CA 1.317 39 residues pruned to eliminate duplicates Z: 21 19.941 2.063 0.890 0.922 0.950 0.550 CA 0.847 21 residues pruned to eliminate duplicates Z: 39 35.356 2.155 0.829 0.660 0.921 0.526 CA 1.362 39 residues pruned to eliminate duplicates Z: 14 19.579 2.136 0.813 0.820 0.923 0.692 CA 1.151 14 residues pruned to eliminate duplicates Z: 39 30.606 2.142 0.691 0.664 0.921 0.395 CA 1.278 39 residues pruned to eliminate duplicates Z: 38 29.926 2.116 0.667 0.688 0.838 0.405 CA 1.401 38 residues pruned to eliminate duplicates Z: 38 32.901 2.131 0.792 0.680 0.919 0.270 CA 1.307 38 residues pruned to eliminate duplicates Z: 40 29.630 2.115 0.679 0.655 0.923 0.487 CA 1.253 40 residues pruned to eliminate duplicates 135 residues left after pruning, divided into chains as follows: A: 10 B: 14 C: 7 D: 32 E: 34 F: 38 CC for partial structure against native data = 13.91 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.626, Connect. = 0.731 for dens.mod. cycle 1 = 0.300, Contrast = 0.671, Connect. = 0.738 for dens.mod. cycle 2 = 0.300, Contrast = 0.777, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.790, Connect. = 0.771 for dens.mod. cycle 4 = 0.300, Contrast = 0.796, Connect. = 0.772 for dens.mod. cycle 5 = 0.300, Contrast = 0.799, Connect. = 0.775 for dens.mod. cycle 6 = 0.300, Contrast = 0.800, Connect. = 0.777 for dens.mod. cycle 7 = 0.300, Contrast = 0.801, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.801, Connect. = 0.780 for dens.mod. cycle 9 = 0.300, Contrast = 0.801, Connect. = 0.782 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1489 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 192 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 9.319 1.977 0.518 0.496 0.857 0.571 C 1.375 B: 11 8.908 1.792 0.697 0.452 1.000 0.700 CA 0.974 C: 35 17.230 2.164 0.270 0.356 0.912 0.500 CA 1.377 D: 16 13.779 2.169 0.220 0.589 1.000 0.800 CA 1.234 E: 23 12.581 2.069 0.204 0.423 0.864 0.591 CA 1.351 24 residues pruned to eliminate duplicates F: 6 5.803 2.224 -0.191 0.711 1.000 0.600 CA 1.191 G: 21 23.038 2.286 0.445 0.539 1.000 0.550 CA 1.501 23 residues pruned to eliminate duplicates H: 26 19.516 2.031 0.597 0.866 0.960 0.560 CA 0.918 I: 9 9.243 1.880 0.528 0.396 0.875 0.500 CA 1.450 10 residues pruned to eliminate duplicates J: 17 20.729 2.172 0.512 0.610 1.000 0.438 CA 1.422 10 residues pruned to eliminate duplicates K: 33 19.416 2.084 0.533 0.449 0.812 0.594 CA 1.394 34 residues pruned to eliminate duplicates L: 6 3.544 1.658 1.072 0.422 0.800 0.600 CB 0.625 6 residues pruned to eliminate duplicates M: 6 12.362 1.918 0.603 0.858 1.000 1.000 CA 1.325 N: 12 9.222 2.171 0.277 0.342 0.909 0.455 CA 1.309 12 residues pruned to eliminate duplicates O: 8 11.077 2.079 0.640 0.554 0.857 0.714 CA 1.360 8 residues pruned to eliminate duplicates P: 23 13.258 2.034 0.282 0.382 0.955 0.364 CA 1.287 23 residues pruned to eliminate duplicates Q: 7 6.434 1.878 0.621 0.614 0.667 0.667 CB 1.162 R: 19 12.803 2.098 0.390 0.368 0.889 0.611 CA 1.342 19 residues pruned to eliminate duplicates S: 17 17.154 2.055 0.562 0.455 0.938 0.562 CA 1.493 17 residues pruned to eliminate duplicates T: 23 19.344 2.126 0.650 0.923 0.955 0.773 CA 0.866 24 residues pruned to eliminate duplicates U: 35 20.156 2.192 0.222 0.392 0.941 0.529 CA 1.538 23 residues pruned to eliminate duplicates V: 32 24.743 2.127 0.506 0.548 0.903 0.677 CB 1.465 31 residues pruned to eliminate duplicates W: 36 17.276 2.199 0.227 0.360 0.829 0.429 CA 1.518 31 residues pruned to eliminate duplicates X: 12 14.294 2.142 0.484 0.398 0.909 0.273 CB 1.661 12 residues pruned to eliminate duplicates Y: 24 18.156 2.157 0.587 0.892 0.870 0.652 CA 0.914 24 residues pruned to eliminate duplicates Z: 12 7.830 2.019 -0.031 0.622 0.727 0.455 CA 1.479 6 residues pruned to eliminate duplicates Z: 15 10.471 1.953 0.478 0.345 0.786 0.500 CB 1.460 14 residues pruned to eliminate duplicates Z: 20 11.481 2.104 0.258 0.347 0.895 0.421 CA 1.313 20 residues pruned to eliminate duplicates Z: 13 12.210 2.141 0.429 0.516 0.917 0.750 CA 1.237 13 residues pruned to eliminate duplicates Z: 21 15.931 1.999 0.639 0.879 0.850 0.550 CA 0.927 19 residues pruned to eliminate duplicates Z: 7 9.558 2.094 0.662 0.836 0.667 0.500 CA 1.260 7 residues pruned to eliminate duplicates Z: 6 9.968 1.724 0.473 0.770 1.000 0.800 C 1.383 Z: 20 14.365 1.968 0.708 0.905 0.895 0.684 CA 0.780 20 residues pruned to eliminate duplicates Z: 16 13.834 1.998 0.700 0.852 0.800 0.600 CA 0.972 16 residues pruned to eliminate duplicates Z: 22 14.676 2.152 0.232 0.393 0.905 0.571 CB 1.495 22 residues pruned to eliminate duplicates Z: 11 7.823 1.934 0.492 0.542 0.700 0.400 CA 1.176 Z: 6 4.705 1.957 -0.010 0.832 0.800 0.800 CA 1.019 6 residues pruned to eliminate duplicates Z: 15 11.063 2.045 0.254 0.515 0.929 0.714 CB 1.223 16 residues pruned to eliminate duplicates Z: 25 19.847 2.132 0.556 0.892 0.917 0.542 CA 0.957 25 residues pruned to eliminate duplicates Z: 15 19.950 2.256 0.322 0.625 1.000 0.643 CA 1.589 23 residues pruned to eliminate duplicates Z: 7 3.681 2.221 -0.151 0.512 0.667 0.500 CB 1.181 7 residues pruned to eliminate duplicates 7 1.512 1.499 0.069 0.376 0.667 0.500 CA 0.659 ? Z: 34 20.760 2.225 0.196 0.420 0.970 0.636 CA 1.522 34 residues pruned to eliminate duplicates Z: 34 15.309 2.201 0.064 0.325 0.909 0.485 CA 1.518 17 residues pruned to eliminate duplicates Z: 36 12.040 2.139 0.040 0.347 0.771 0.457 CA 1.402 36 residues pruned to eliminate duplicates Z: 10 13.005 2.014 0.240 0.583 1.000 0.667 CA 1.604 10 residues pruned to eliminate duplicates Z: 22 10.123 2.039 0.268 0.353 0.762 0.524 CA 1.314 22 residues pruned to eliminate duplicates Z: 11 8.785 1.872 0.170 0.579 0.800 0.500 CA 1.468 12 residues pruned to eliminate duplicates Z: 25 24.157 2.089 0.702 0.932 1.000 0.792 CA 0.968 26 residues pruned to eliminate duplicates Z: 30 17.389 2.157 0.311 0.449 0.828 0.517 CA 1.454 30 residues pruned to eliminate duplicates Z: 23 19.999 2.187 0.461 0.548 0.864 0.636 CA 1.474 22 residues pruned to eliminate duplicates Z: 31 15.980 2.106 0.268 0.359 0.867 0.567 CA 1.468 29 residues pruned to eliminate duplicates Z: 7 6.415 2.148 -0.197 0.577 1.000 0.667 CB 1.408 6 residues pruned to eliminate duplicates Z: 11 11.400 2.097 0.344 0.488 1.000 0.600 CB 1.295 11 residues pruned to eliminate duplicates Z: 22 23.869 2.260 0.515 0.499 0.952 0.667 CA 1.599 22 residues pruned to eliminate duplicates Z: 11 9.867 2.038 0.506 0.855 0.600 0.200 CA 1.251 11 residues pruned to eliminate duplicates Z: 11 7.659 1.874 0.224 0.499 0.800 0.400 CA 1.321 11 residues pruned to eliminate duplicates Z: 18 8.808 2.070 0.255 0.336 0.765 0.529 CA 1.287 18 residues pruned to eliminate duplicates Z: 22 11.990 1.877 0.176 0.852 0.952 0.619 CA 0.920 22 residues pruned to eliminate duplicates Z: 8 5.212 1.694 0.492 0.535 0.714 0.429 CA 1.055 8 residues pruned to eliminate duplicates Z: 22 14.843 2.120 0.480 0.912 1.000 0.857 CA 0.731 22 residues pruned to eliminate duplicates Z: 27 24.005 2.037 0.704 0.900 0.923 0.500 CA 1.049 26 residues pruned to eliminate duplicates Z: 7 5.258 1.819 -0.269 0.778 0.833 0.667 CA 1.515 Z: 37 17.073 2.107 0.181 0.370 0.889 0.500 CB 1.478 37 residues pruned to eliminate duplicates Z: 7 9.587 1.953 0.264 0.693 1.000 0.833 CA 1.329 7 residues pruned to eliminate duplicates Z: 11 11.028 2.266 0.275 0.517 0.800 0.800 CB 1.484 11 residues pruned to eliminate duplicates 6 0.986 1.188 0.141 0.294 0.600 0.400 O 0.683 ? Z: 6 3.620 1.624 0.664 0.598 0.600 0.200 CB 0.909 6 residues pruned to eliminate duplicates Z: 11 6.431 1.836 0.140 0.676 0.900 0.600 CA 0.918 11 residues pruned to eliminate duplicates Z: 24 19.608 2.130 0.346 0.527 0.913 0.565 CA 1.521 24 residues pruned to eliminate duplicates Z: 33 16.682 2.191 0.131 0.390 0.938 0.469 CA 1.426 17 residues pruned to eliminate duplicates Z: 14 8.696 2.056 0.254 0.852 0.923 0.538 CA 0.750 14 residues pruned to eliminate duplicates Z: 29 24.267 1.996 0.819 0.853 0.929 0.464 CA 1.005 27 residues pruned to eliminate duplicates Z: 23 17.808 2.041 0.764 0.916 0.909 0.727 CA 0.820 23 residues pruned to eliminate duplicates Z: 26 15.083 2.232 0.196 0.395 0.880 0.520 CA 1.434 26 residues pruned to eliminate duplicates Z: 7 4.421 1.555 0.262 0.534 0.833 0.667 CB 1.067 Z: 10 4.886 1.746 0.080 0.455 0.889 0.556 CA 1.017 10 residues pruned to eliminate duplicates Z: 16 13.798 2.053 0.661 0.519 0.867 0.600 CA 1.183 16 residues pruned to eliminate duplicates Z: 19 10.568 1.933 0.331 0.411 0.833 0.500 CA 1.275 15 residues pruned to eliminate duplicates Z: 35 17.351 2.243 0.167 0.323 0.853 0.559 CA 1.619 35 residues pruned to eliminate duplicates Z: 6 7.101 1.931 0.123 0.845 1.000 1.000 CB 1.089 Z: 23 20.852 1.967 0.714 0.861 1.000 0.773 CA 0.969 23 residues pruned to eliminate duplicates Z: 23 17.566 2.145 0.526 0.930 0.909 0.727 CA 0.881 23 residues pruned to eliminate duplicates Z: 11 7.598 1.907 0.442 0.289 0.800 0.600 CB 1.385 10 residues pruned to eliminate duplicates Z: 6 6.920 1.982 0.357 0.790 0.800 0.600 CA 1.115 6 residues pruned to eliminate duplicates Z: 6 3.184 1.833 0.325 0.282 0.800 0.600 CA 0.937 6 residues pruned to eliminate duplicates Z: 6 3.019 1.534 0.125 0.437 0.800 0.600 N 1.045 Z: 8 2.383 1.579 0.141 0.478 0.571 0.571 CB 0.895 Z: 14 6.736 1.718 0.232 0.465 1.000 0.615 CA 0.914 14 residues pruned to eliminate duplicates Z: 27 26.179 2.048 0.793 0.909 0.923 0.423 CA 1.075 28 residues pruned to eliminate duplicates Z: 6 8.231 1.871 0.554 0.737 0.800 0.600 CA 1.280 Z: 9 4.357 1.941 -0.028 0.820 0.875 0.750 CA 0.707 9 residues pruned to eliminate duplicates Z: 10 10.834 1.884 0.415 0.744 1.000 0.667 CA 1.090 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 7.860 2.121 0.046 0.642 0.818 0.455 CA 1.143 12 residues pruned to eliminate duplicates Z: 9 9.761 2.281 0.084 0.595 0.875 0.750 CA 1.457 9 residues pruned to eliminate duplicates Z: 11 8.111 2.107 0.025 0.519 0.800 0.400 CA 1.457 11 residues pruned to eliminate duplicates Z: 7 4.368 2.173 -0.056 0.621 0.833 0.667 CA 0.931 7 residues pruned to eliminate duplicates Z: 10 9.441 2.312 -0.032 0.660 0.778 0.444 CA 1.558 10 residues pruned to eliminate duplicates Z: 11 9.176 2.232 -0.037 0.697 0.800 0.400 CA 1.410 11 residues pruned to eliminate duplicates Z: 9 10.326 2.364 0.031 0.603 0.875 0.500 CB 1.551 12 residues pruned to eliminate duplicates Z: 10 5.653 1.729 0.560 0.443 0.667 0.222 CA 1.111 10 residues pruned to eliminate duplicates Z: 22 14.169 1.845 0.482 0.442 0.952 0.524 CA 1.260 41 residues pruned to eliminate duplicates Z: 8 5.862 2.193 0.225 0.479 0.714 0.429 CB 1.180 8 residues pruned to eliminate duplicates Z: 18 13.470 2.062 0.380 0.495 0.882 0.529 CA 1.308 18 residues pruned to eliminate duplicates Z: 16 13.693 2.144 0.284 0.516 0.867 0.533 CA 1.458 16 residues pruned to eliminate duplicates Z: 20 13.277 1.915 0.589 0.388 0.947 0.579 CA 1.191 20 residues pruned to eliminate duplicates Z: 8 12.049 2.188 0.620 0.501 1.000 0.429 CB 1.283 6 residues pruned to eliminate duplicates Z: 7 4.079 1.768 0.211 0.330 1.000 0.333 CB 0.937 Z: 6 6.601 1.857 1.002 0.275 0.800 0.600 CA 1.280 6 residues pruned to eliminate duplicates Z: 8 12.872 2.191 0.424 0.560 1.000 0.571 CA 1.471 8 residues pruned to eliminate duplicates Z: 9 6.252 2.099 0.447 0.454 0.750 0.500 CA 1.017 9 residues pruned to eliminate duplicates Z: 32 15.928 2.217 0.221 0.460 0.839 0.484 CA 1.313 32 residues pruned to eliminate duplicates Z: 33 21.009 2.165 0.434 0.464 0.906 0.531 CA 1.369 33 residues pruned to eliminate duplicates Z: 31 21.376 2.232 0.516 0.475 0.867 0.600 CA 1.365 31 residues pruned to eliminate duplicates Z: 32 24.458 2.243 0.456 0.500 0.935 0.645 CA 1.438 32 residues pruned to eliminate duplicates Z: 22 22.019 2.266 0.351 0.547 0.952 0.571 CA 1.574 22 residues pruned to eliminate duplicates Z: 24 20.890 2.183 0.545 0.494 0.957 0.522 CA 1.358 24 residues pruned to eliminate duplicates Z: 21 21.218 2.249 0.428 0.548 1.000 0.650 CA 1.409 21 residues pruned to eliminate duplicates Z: 32 20.880 2.190 0.421 0.477 0.871 0.581 CA 1.415 32 residues pruned to eliminate duplicates Z: 31 24.542 2.235 0.481 0.495 0.933 0.667 CA 1.457 32 residues pruned to eliminate duplicates Z: 6 4.564 1.905 0.444 0.364 0.800 0.600 CA 1.073 6 residues pruned to eliminate duplicates Z: 22 25.128 2.269 0.568 0.517 1.000 0.524 CA 1.516 21 residues pruned to eliminate duplicates Z: 6 3.557 1.663 0.376 0.296 1.000 0.600 CA 0.874 6 residues pruned to eliminate duplicates Z: 31 19.489 2.197 0.529 0.429 0.833 0.467 CA 1.369 31 residues pruned to eliminate duplicates Z: 22 25.117 2.272 0.463 0.557 0.952 0.714 CA 1.637 22 residues pruned to eliminate duplicates Z: 22 22.967 2.257 0.483 0.519 0.952 0.571 CA 1.544 22 residues pruned to eliminate duplicates Z: 21 17.025 2.135 0.410 0.483 0.900 0.600 CA 1.430 21 residues pruned to eliminate duplicates Z: 22 24.532 2.267 0.575 0.535 0.952 0.667 CA 1.521 22 residues pruned to eliminate duplicates Z: 32 21.690 2.172 0.498 0.460 0.903 0.516 CA 1.382 32 residues pruned to eliminate duplicates Z: 10 17.383 2.252 0.659 0.487 0.889 0.444 CA 1.767 10 residues pruned to eliminate duplicates Z: 22 21.541 2.245 0.465 0.471 0.952 0.476 CA 1.545 22 residues pruned to eliminate duplicates Z: 32 17.125 2.040 0.449 0.384 0.871 0.387 CA 1.351 32 residues pruned to eliminate duplicates Z: 35 16.341 2.248 0.205 0.322 0.853 0.500 CA 1.475 35 residues pruned to eliminate duplicates Z: 35 16.166 2.187 0.122 0.330 0.882 0.471 CA 1.542 35 residues pruned to eliminate duplicates Z: 34 14.422 2.150 0.230 0.342 0.788 0.545 CA 1.432 34 residues pruned to eliminate duplicates Z: 34 16.908 2.266 0.111 0.325 0.909 0.455 CA 1.559 34 residues pruned to eliminate duplicates Z: 23 13.069 2.268 -0.017 0.339 0.955 0.591 CA 1.562 23 residues pruned to eliminate duplicates Z: 36 15.795 2.170 0.201 0.298 0.886 0.486 CA 1.450 36 residues pruned to eliminate duplicates Z: 34 18.377 2.283 0.220 0.350 0.879 0.485 CA 1.536 34 residues pruned to eliminate duplicates Z: 34 14.069 2.258 0.079 0.335 0.818 0.545 CA 1.471 34 residues pruned to eliminate duplicates Z: 29 18.061 2.273 0.186 0.394 0.893 0.464 CA 1.586 29 residues pruned to eliminate duplicates Z: 35 14.811 2.260 0.051 0.326 0.882 0.471 CA 1.467 35 residues pruned to eliminate duplicates Z: 33 20.312 2.240 0.261 0.355 0.938 0.469 CA 1.586 33 residues pruned to eliminate duplicates Z: 34 17.212 2.260 0.223 0.337 0.848 0.455 CA 1.526 34 residues pruned to eliminate duplicates Z: 35 15.708 2.271 0.099 0.372 0.882 0.559 CA 1.403 35 residues pruned to eliminate duplicates Z: 34 17.481 2.249 0.125 0.402 0.909 0.576 CA 1.467 34 residues pruned to eliminate duplicates Z: 34 15.516 2.231 0.114 0.337 0.879 0.455 CA 1.478 34 residues pruned to eliminate duplicates Z: 44 20.717 2.158 0.241 0.388 0.907 0.605 CA 1.464 34 residues pruned to eliminate duplicates Z: 35 15.948 2.128 0.203 0.327 0.882 0.471 CB 1.464 31 residues pruned to eliminate duplicates Z: 35 17.401 2.273 0.116 0.333 0.912 0.441 CA 1.550 35 residues pruned to eliminate duplicates Z: 23 10.415 2.206 0.087 0.277 0.864 0.455 CA 1.380 20 residues pruned to eliminate duplicates Z: 35 16.260 2.179 0.177 0.324 0.853 0.441 CB 1.547 35 residues pruned to eliminate duplicates Z: 35 14.352 2.232 0.112 0.319 0.853 0.412 CA 1.420 35 residues pruned to eliminate duplicates Z: 35 17.746 2.232 0.194 0.320 0.912 0.500 CA 1.527 35 residues pruned to eliminate duplicates Z: 36 18.178 2.219 0.146 0.329 0.943 0.400 CB 1.545 36 residues pruned to eliminate duplicates Z: 35 18.776 2.228 0.276 0.354 0.853 0.588 CA 1.555 35 residues pruned to eliminate duplicates Z: 35 18.355 2.240 0.207 0.352 0.853 0.529 CB 1.602 35 residues pruned to eliminate duplicates Z: 34 19.757 2.271 0.154 0.387 0.970 0.515 CA 1.526 34 residues pruned to eliminate duplicates Z: 24 11.532 2.191 0.205 0.307 0.826 0.478 CA 1.366 24 residues pruned to eliminate duplicates Z: 17 11.274 2.246 -0.033 0.406 0.875 0.500 CA 1.637 17 residues pruned to eliminate duplicates Z: 35 16.308 2.233 0.225 0.272 0.912 0.471 CA 1.452 35 residues pruned to eliminate duplicates Z: 17 11.902 2.228 0.084 0.389 0.875 0.438 CA 1.584 17 residues pruned to eliminate duplicates Z: 34 17.299 2.244 0.143 0.331 0.939 0.485 CB 1.505 34 residues pruned to eliminate duplicates Z: 19 9.205 2.236 0.047 0.291 0.778 0.333 CB 1.506 19 residues pruned to eliminate duplicates Z: 37 30.978 2.152 0.757 0.716 0.917 0.528 CA 1.225 37 residues pruned to eliminate duplicates Z: 18 9.756 2.002 0.414 0.250 0.882 0.353 CA 1.263 18 residues pruned to eliminate duplicates Z: 34 27.668 2.156 0.640 0.717 0.879 0.545 CA 1.273 36 residues pruned to eliminate duplicates Z: 6 7.194 1.958 0.585 0.250 1.000 0.200 N 1.383 6 residues pruned to eliminate duplicates Z: 14 9.137 2.188 0.201 0.343 0.923 0.231 CA 1.239 14 residues pruned to eliminate duplicates Z: 20 16.408 2.077 0.434 0.483 0.947 0.474 CA 1.357 20 residues pruned to eliminate duplicates Z: 33 26.186 2.191 0.554 0.758 0.969 0.500 CA 1.116 33 residues pruned to eliminate duplicates Z: 37 23.317 2.082 0.551 0.660 0.917 0.556 CA 1.132 37 residues pruned to eliminate duplicates Z: 18 15.773 2.203 0.450 0.565 0.941 0.471 CA 1.195 18 residues pruned to eliminate duplicates Z: 21 19.433 2.147 0.661 0.522 0.950 0.450 CA 1.255 21 residues pruned to eliminate duplicates Z: 19 16.097 2.119 0.324 0.529 0.944 0.389 CA 1.392 19 residues pruned to eliminate duplicates Z: 34 23.831 2.175 0.566 0.711 0.909 0.455 CA 1.106 34 residues pruned to eliminate duplicates Z: 39 28.777 2.146 0.671 0.662 0.921 0.553 CA 1.217 39 residues pruned to eliminate duplicates Z: 34 32.327 2.201 0.734 0.736 0.939 0.515 CA 1.270 34 residues pruned to eliminate duplicates Z: 34 29.389 2.184 0.585 0.731 0.939 0.394 CA 1.278 34 residues pruned to eliminate duplicates Z: 39 28.545 2.133 0.746 0.657 0.921 0.368 CA 1.167 34 residues pruned to eliminate duplicates Z: 24 26.192 2.133 0.832 0.900 0.913 0.391 CA 1.093 24 residues pruned to eliminate duplicates Z: 35 32.453 2.178 0.673 0.716 1.000 0.559 CA 1.257 35 residues pruned to eliminate duplicates Z: 38 28.676 2.142 0.704 0.687 0.919 0.405 CA 1.185 38 residues pruned to eliminate duplicates Z: 34 28.127 2.192 0.618 0.741 0.939 0.485 CA 1.185 34 residues pruned to eliminate duplicates Z: 34 29.877 2.151 0.691 0.715 0.939 0.424 CA 1.252 34 residues pruned to eliminate duplicates Z: 36 27.328 2.130 0.630 0.711 0.857 0.343 CA 1.282 36 residues pruned to eliminate duplicates Z: 33 18.776 2.108 0.567 0.653 0.875 0.406 CA 0.996 33 residues pruned to eliminate duplicates Z: 34 23.452 2.165 0.579 0.719 0.848 0.333 CA 1.155 34 residues pruned to eliminate duplicates Z: 34 29.788 2.175 0.696 0.714 0.909 0.424 CA 1.273 34 residues pruned to eliminate duplicates Z: 23 17.729 2.053 0.712 0.791 0.818 0.409 CA 1.018 23 residues pruned to eliminate duplicates Z: 21 20.747 2.118 0.877 0.819 0.950 0.400 CA 0.931 21 residues pruned to eliminate duplicates Z: 20 20.792 2.132 0.947 0.919 0.947 0.474 CA 0.855 20 residues pruned to eliminate duplicates Z: 37 31.143 2.174 0.572 0.693 0.944 0.556 CA 1.348 37 residues pruned to eliminate duplicates Z: 39 27.202 2.104 0.694 0.660 0.895 0.395 CA 1.192 39 residues pruned to eliminate duplicates Z: 39 24.851 2.095 0.568 0.662 0.921 0.421 CA 1.147 39 residues pruned to eliminate duplicates Z: 38 26.525 2.124 0.684 0.666 0.838 0.541 CA 1.248 38 residues pruned to eliminate duplicates Z: 18 14.409 1.992 0.553 0.628 0.765 0.294 CA 1.310 18 residues pruned to eliminate duplicates Z: 41 23.958 2.091 0.563 0.643 0.900 0.375 CA 1.127 41 residues pruned to eliminate duplicates Z: 24 17.787 2.042 0.661 0.725 0.826 0.565 CA 1.081 24 residues pruned to eliminate duplicates 134 residues left after pruning, divided into chains as follows: A: 9 B: 14 C: 7 D: 31 E: 34 F: 39 CC for partial structure against native data = 14.08 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.623, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.672, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.780, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.795, Connect. = 0.771 for dens.mod. cycle 4 = 0.300, Contrast = 0.801, Connect. = 0.772 for dens.mod. cycle 5 = 0.300, Contrast = 0.804, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.806, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 0.808, Connect. = 0.778 for dens.mod. cycle 8 = 0.300, Contrast = 0.808, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.807, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1472 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 190 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 10.431 2.262 -0.109 0.845 1.000 1.000 CA 1.720 B: 35 17.902 2.152 0.238 0.410 0.941 0.647 CB 1.345 C: 22 17.629 2.163 0.424 0.539 0.952 0.762 CA 1.261 6 residues pruned to eliminate duplicates D: 14 8.211 2.042 0.339 0.482 1.000 0.385 CA 0.848 14 residues pruned to eliminate duplicates E: 23 18.463 2.200 0.376 0.485 0.955 0.545 CA 1.382 13 residues pruned to eliminate duplicates F: 9 3.599 2.188 -0.100 0.433 0.750 0.250 CB 0.924 G: 6 9.032 1.840 0.290 0.857 1.000 0.800 CA 1.255 H: 31 15.345 2.084 0.424 0.411 0.800 0.567 CA 1.295 31 residues pruned to eliminate duplicates I: 34 17.147 2.110 0.208 0.410 0.909 0.606 CA 1.416 34 residues pruned to eliminate duplicates J: 11 6.246 2.047 0.284 0.319 0.800 0.600 CB 1.148 K: 8 10.912 2.047 0.683 0.674 0.857 0.857 CA 1.189 8 residues pruned to eliminate duplicates L: 16 14.305 2.043 0.390 0.872 0.933 0.867 CA 1.016 M: 9 10.911 2.026 0.544 0.578 0.875 0.625 CA 1.308 9 residues pruned to eliminate duplicates N: 11 11.448 2.166 0.517 0.445 0.900 0.500 CA 1.296 9 residues pruned to eliminate duplicates O: 11 12.610 1.954 0.447 0.878 0.900 0.700 CA 1.137 11 residues pruned to eliminate duplicates P: 33 20.990 2.116 0.523 0.477 0.906 0.594 CA 1.300 33 residues pruned to eliminate duplicates Q: 15 13.016 2.310 -0.003 0.466 0.929 0.500 CA 1.685 15 residues pruned to eliminate duplicates R: 12 4.997 1.844 -0.065 0.242 0.818 0.545 CB 1.440 S: 36 15.135 2.147 0.206 0.325 0.857 0.514 CA 1.396 34 residues pruned to eliminate duplicates T: 23 13.492 2.103 0.212 0.488 0.864 0.545 CA 1.322 23 residues pruned to eliminate duplicates U: 35 18.345 2.213 0.207 0.377 0.941 0.412 CA 1.427 7 residues pruned to eliminate duplicates V: 25 15.149 2.175 0.267 0.456 0.917 0.500 CA 1.280 25 residues pruned to eliminate duplicates W: 24 16.851 2.170 0.580 0.892 0.870 0.609 CA 0.846 16 residues pruned to eliminate duplicates X: 33 23.249 2.153 0.446 0.509 0.938 0.562 CA 1.395 34 residues pruned to eliminate duplicates Y: 10 5.201 2.056 -0.166 0.527 0.889 0.444 CB 1.107 9 residues pruned to eliminate duplicates Z: 21 12.567 2.173 0.277 0.499 0.850 0.700 CA 1.192 21 residues pruned to eliminate duplicates Z: 6 5.241 1.868 0.175 0.459 0.800 0.600 CB 1.392 5 residues pruned to eliminate duplicates Z: 35 16.137 2.184 0.190 0.316 0.882 0.500 CB 1.479 16 residues pruned to eliminate duplicates Z: 6 3.532 1.684 -0.017 0.612 0.800 0.600 N 1.072 Z: 20 13.837 2.214 0.202 0.343 0.895 0.632 CB 1.582 20 residues pruned to eliminate duplicates Z: 36 17.349 2.216 0.189 0.327 0.857 0.486 CA 1.571 26 residues pruned to eliminate duplicates Z: 23 14.024 2.022 0.463 0.848 0.955 0.545 CA 0.786 23 residues pruned to eliminate duplicates Z: 16 18.885 2.182 0.306 0.589 0.933 0.533 CA 1.683 16 residues pruned to eliminate duplicates Z: 10 6.802 1.787 0.020 0.610 0.778 0.667 N 1.441 Z: 16 14.884 2.190 0.333 0.456 1.000 0.533 CA 1.378 16 residues pruned to eliminate duplicates Z: 19 18.129 2.070 0.900 0.904 0.833 0.222 CA 0.929 18 residues pruned to eliminate duplicates Z: 6 8.818 1.975 0.304 0.826 1.000 1.000 CA 1.155 5 residues pruned to eliminate duplicates Z: 22 16.951 2.222 0.411 0.516 0.857 0.571 CA 1.355 22 residues pruned to eliminate duplicates Z: 13 11.855 1.882 0.652 0.779 0.750 0.583 CA 1.148 13 residues pruned to eliminate duplicates Z: 29 19.853 2.061 0.485 0.819 0.893 0.571 CA 1.041 25 residues pruned to eliminate duplicates Z: 16 12.901 2.077 0.377 0.570 0.867 0.667 CA 1.256 6 residues pruned to eliminate duplicates Z: 9 7.300 2.106 -0.103 0.675 0.875 0.500 CA 1.329 8 residues pruned to eliminate duplicates Z: 6 3.934 2.030 0.110 0.313 0.600 0.400 CA 1.600 6 residues pruned to eliminate duplicates Z: 14 9.193 1.898 0.440 0.572 0.692 0.615 N 1.257 14 residues pruned to eliminate duplicates Z: 12 12.156 1.981 0.565 0.500 0.818 0.455 CA 1.445 12 residues pruned to eliminate duplicates Z: 7 10.686 2.160 0.175 0.794 1.000 1.000 CA 1.328 10 residues pruned to eliminate duplicates Z: 8 7.356 2.182 -0.026 0.457 0.857 0.429 CA 1.594 Z: 20 17.252 2.037 0.772 0.892 0.895 0.316 CA 0.881 25 residues pruned to eliminate duplicates Z: 7 2.162 1.415 -0.170 0.374 1.000 0.500 CA 0.860 Z: 10 8.126 2.046 0.348 0.752 1.000 0.444 CA 0.784 10 residues pruned to eliminate duplicates Z: 35 19.679 2.149 0.213 0.355 0.971 0.559 CA 1.560 33 residues pruned to eliminate duplicates Z: 23 19.262 2.215 0.391 0.548 0.909 0.545 CA 1.399 23 residues pruned to eliminate duplicates Z: 26 15.292 2.099 0.650 0.909 0.960 0.800 CA 0.653 26 residues pruned to eliminate duplicates Z: 19 12.550 2.114 0.637 0.874 0.667 0.278 CA 0.933 19 residues pruned to eliminate duplicates Z: 17 8.563 2.099 0.189 0.902 0.938 0.812 CA 0.653 17 residues pruned to eliminate duplicates Z: 17 14.500 2.044 0.479 0.482 0.938 0.500 CA 1.303 16 residues pruned to eliminate duplicates Z: 6 2.458 1.351 0.436 0.671 1.000 0.800 C 0.484 Z: 27 15.512 2.005 0.601 0.886 0.885 0.423 CA 0.773 27 residues pruned to eliminate duplicates Z: 9 9.226 1.987 0.328 0.612 0.875 0.750 CA 1.271 8 residues pruned to eliminate duplicates Z: 9 9.451 2.093 0.449 0.831 0.625 0.375 CA 1.324 9 residues pruned to eliminate duplicates Z: 25 13.997 2.043 0.283 0.865 0.917 0.667 CA 0.871 25 residues pruned to eliminate duplicates Z: 22 19.791 2.219 0.545 0.543 0.905 0.667 CA 1.334 22 residues pruned to eliminate duplicates Z: 23 21.167 2.187 0.418 0.475 0.955 0.545 CA 1.563 23 residues pruned to eliminate duplicates Z: 7 6.214 1.764 -0.026 0.679 1.000 0.833 C 1.252 7 residues pruned to eliminate duplicates Z: 9 7.617 2.102 0.339 0.548 0.875 0.375 CA 1.044 9 residues pruned to eliminate duplicates Z: 6 3.164 1.311 0.351 0.642 0.800 0.800 CA 0.874 Z: 7 6.276 2.089 -0.167 0.715 1.000 0.667 CA 1.212 7 residues pruned to eliminate duplicates Z: 10 12.376 1.933 0.855 0.862 0.889 0.444 CA 0.950 10 residues pruned to eliminate duplicates Z: 12 15.035 2.019 0.435 0.519 1.000 0.364 CA 1.536 11 residues pruned to eliminate duplicates Z: 27 22.944 2.044 0.668 0.865 0.923 0.500 CA 1.048 24 residues pruned to eliminate duplicates Z: 6 7.751 2.084 -0.018 0.644 1.000 1.000 CA 1.481 6 residues pruned to eliminate duplicates Z: 11 16.336 2.068 0.655 0.877 0.800 0.400 CA 1.370 11 residues pruned to eliminate duplicates Z: 35 20.858 2.204 0.304 0.393 0.941 0.500 CA 1.480 35 residues pruned to eliminate duplicates Z: 7 8.227 2.160 -0.148 0.631 1.000 0.667 CB 1.613 12 residues pruned to eliminate duplicates Z: 14 9.293 1.826 0.485 0.485 0.846 0.462 N 1.141 14 residues pruned to eliminate duplicates Z: 34 16.096 2.264 0.071 0.331 0.879 0.455 CA 1.583 34 residues pruned to eliminate duplicates Z: 30 16.785 1.979 0.470 0.820 0.931 0.621 CA 0.872 30 residues pruned to eliminate duplicates Z: 12 4.958 1.696 0.141 0.454 0.909 0.273 CA 0.891 10 residues pruned to eliminate duplicates Z: 31 20.717 1.989 0.587 0.840 0.933 0.633 CA 0.958 28 residues pruned to eliminate duplicates Z: 20 8.863 2.207 -0.104 0.318 0.842 0.632 CB 1.493 20 residues pruned to eliminate duplicates Z: 9 5.431 1.988 -0.018 0.447 0.875 0.750 N 1.186 9 residues pruned to eliminate duplicates Z: 8 8.136 2.243 -0.036 0.662 0.857 0.714 CB 1.428 8 residues pruned to eliminate duplicates Z: 14 8.629 1.875 -0.091 0.564 0.846 0.615 CA 1.559 23 residues pruned to eliminate duplicates Z: 6 3.653 1.561 0.472 0.540 1.000 0.600 CB 0.683 Z: 8 11.781 2.025 0.201 0.664 1.000 0.714 CA 1.573 8 residues pruned to eliminate duplicates Z: 26 17.666 2.062 0.720 0.897 0.960 0.720 CA 0.743 26 residues pruned to eliminate duplicates Z: 36 20.794 2.097 0.329 0.438 0.914 0.600 CA 1.471 7 residues pruned to eliminate duplicates Z: 10 9.166 1.882 0.703 0.524 0.889 0.556 CA 1.047 10 residues pruned to eliminate duplicates Z: 17 16.652 2.056 0.718 0.834 0.938 0.438 CA 0.943 17 residues pruned to eliminate duplicates Z: 8 5.397 1.943 -0.149 0.607 0.857 0.857 CB 1.300 Z: 6 5.884 1.889 0.169 0.421 1.000 0.800 CA 1.294 6 residues pruned to eliminate duplicates Z: 15 3.752 1.799 0.283 0.880 1.000 0.786 CA 0.315 15 residues pruned to eliminate duplicates Z: 7 3.985 2.093 -0.026 0.221 0.833 0.500 CB 1.329 Z: 13 9.563 2.082 0.417 0.340 0.833 0.333 CB 1.337 12 residues pruned to eliminate duplicates Z: 11 5.716 1.523 0.444 0.688 0.900 0.800 N 0.769 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 7.696 2.097 0.150 0.510 0.889 0.667 CA 1.185 11 residues pruned to eliminate duplicates Z: 7 5.702 1.706 0.585 0.350 1.000 0.500 CA 1.013 Z: 6 5.042 1.971 0.138 0.439 0.800 0.600 CB 1.340 6 residues pruned to eliminate duplicates Z: 9 7.062 1.766 0.535 0.451 1.000 0.375 CA 0.969 9 residues pruned to eliminate duplicates Z: 15 14.544 2.100 0.364 0.515 1.000 0.714 CA 1.336 15 residues pruned to eliminate duplicates Z: 20 14.867 1.961 0.443 0.457 0.947 0.474 CB 1.329 20 residues pruned to eliminate duplicates Z: 16 13.543 2.146 0.390 0.448 0.933 0.400 CA 1.325 23 residues pruned to eliminate duplicates Z: 7 10.404 2.314 0.418 0.530 0.833 0.667 CB 1.509 8 residues pruned to eliminate duplicates Z: 8 9.631 2.145 0.528 0.564 0.857 0.714 CB 1.218 8 residues pruned to eliminate duplicates Z: 14 12.033 2.172 0.288 0.542 0.923 0.538 CA 1.240 14 residues pruned to eliminate duplicates Z: 17 12.634 1.952 0.516 0.555 0.812 0.688 CA 1.245 17 residues pruned to eliminate duplicates Z: 11 9.443 2.197 0.250 0.499 0.700 0.300 CB 1.554 11 residues pruned to eliminate duplicates Z: 6 5.181 1.825 0.253 0.618 1.000 0.600 CA 0.906 Z: 7 5.220 1.857 0.223 0.466 1.000 0.333 CA 0.971 5 residues pruned to eliminate duplicates Z: 7 5.976 1.944 0.308 0.459 1.000 0.167 CB 1.000 7 residues pruned to eliminate duplicates Z: 6 3.205 1.675 0.037 0.298 0.800 0.400 CA 1.293 6 residues pruned to eliminate duplicates Z: 6 4.691 1.707 0.655 0.367 0.800 0.600 CA 1.071 6 residues pruned to eliminate duplicates Z: 32 18.186 2.180 0.324 0.460 0.839 0.452 CA 1.406 33 residues pruned to eliminate duplicates Z: 6 3.859 1.784 0.098 0.480 1.000 0.800 CA 0.900 6 residues pruned to eliminate duplicates Z: 32 21.269 2.206 0.447 0.514 0.871 0.677 CA 1.355 32 residues pruned to eliminate duplicates Z: 31 18.509 2.178 0.388 0.475 0.833 0.500 CA 1.377 31 residues pruned to eliminate duplicates Z: 23 21.487 2.296 0.518 0.504 0.909 0.500 CA 1.440 23 residues pruned to eliminate duplicates Z: 31 24.997 2.243 0.473 0.511 0.967 0.567 CA 1.413 31 residues pruned to eliminate duplicates Z: 21 21.699 2.320 0.512 0.503 0.950 0.550 CA 1.452 21 residues pruned to eliminate duplicates Z: 23 20.217 2.223 0.425 0.436 0.955 0.545 CA 1.524 23 residues pruned to eliminate duplicates Z: 24 16.465 2.215 0.403 0.445 0.870 0.522 CA 1.344 24 residues pruned to eliminate duplicates Z: 33 19.275 2.120 0.347 0.430 0.875 0.469 CA 1.467 33 residues pruned to eliminate duplicates Z: 24 17.420 2.211 0.334 0.500 0.957 0.565 CA 1.288 24 residues pruned to eliminate duplicates Z: 32 16.255 2.099 0.388 0.393 0.806 0.516 CA 1.391 32 residues pruned to eliminate duplicates Z: 23 17.756 2.159 0.503 0.457 0.909 0.455 CA 1.341 23 residues pruned to eliminate duplicates Z: 25 17.506 2.147 0.543 0.456 0.833 0.542 CA 1.353 25 residues pruned to eliminate duplicates Z: 13 16.746 2.013 0.556 0.480 0.917 0.417 CB 1.718 13 residues pruned to eliminate duplicates Z: 32 20.462 2.170 0.519 0.537 0.871 0.645 CA 1.234 32 residues pruned to eliminate duplicates Z: 27 15.197 1.913 0.515 0.326 0.885 0.385 CA 1.407 27 residues pruned to eliminate duplicates Z: 15 15.146 2.154 0.380 0.518 0.929 0.500 CA 1.441 15 residues pruned to eliminate duplicates Z: 34 16.203 2.251 0.079 0.363 0.909 0.424 CA 1.480 35 residues pruned to eliminate duplicates Z: 7 3.007 2.031 -0.158 0.451 0.667 0.667 CA 1.131 Z: 6 2.403 1.706 -0.056 0.291 1.000 0.400 CA 0.843 4 residues pruned to eliminate duplicates Z: 6 4.049 1.489 0.740 0.387 0.800 0.400 C 0.985 6 residues pruned to eliminate duplicates Z: 23 10.690 2.049 0.306 0.272 0.773 0.500 CB 1.427 32 residues pruned to eliminate duplicates Z: 35 15.485 2.239 0.134 0.335 0.853 0.471 CA 1.470 35 residues pruned to eliminate duplicates Z: 9 8.016 2.194 0.277 0.496 0.750 0.625 CA 1.355 9 residues pruned to eliminate duplicates Z: 33 18.358 2.244 0.135 0.392 0.938 0.594 CA 1.524 33 residues pruned to eliminate duplicates Z: 31 18.698 2.239 0.261 0.358 0.933 0.500 CA 1.509 31 residues pruned to eliminate duplicates Z: 35 17.607 2.195 0.249 0.358 0.912 0.500 CA 1.408 35 residues pruned to eliminate duplicates Z: 33 17.170 2.252 0.195 0.369 0.844 0.438 CA 1.539 33 residues pruned to eliminate duplicates Z: 23 13.397 2.148 0.354 0.301 0.909 0.364 CA 1.350 7 1.649 1.660 -0.006 0.307 0.833 0.500 CA 0.607 ? Z: 6 6.513 1.616 0.448 0.464 1.000 0.400 N 1.292 Z: 7 8.930 2.009 0.186 0.503 1.000 0.667 CB 1.527 8 residues pruned to eliminate duplicates Z: 6 11.488 2.058 0.710 0.438 1.000 0.400 CB 1.556 6 residues pruned to eliminate duplicates Z: 19 18.292 2.143 0.490 0.542 0.944 0.278 CA 1.373 22 residues pruned to eliminate duplicates Z: 7 6.459 2.007 0.363 0.607 0.667 0.167 N 1.306 7 residues pruned to eliminate duplicates Z: 14 13.179 2.240 0.255 0.364 0.923 0.385 N 1.631 14 residues pruned to eliminate duplicates Z: 23 21.387 2.183 0.490 0.904 1.000 0.636 CA 0.999 23 residues pruned to eliminate duplicates Z: 33 22.263 2.186 0.514 0.724 0.875 0.406 CA 1.110 33 residues pruned to eliminate duplicates Z: 40 19.131 2.095 0.245 0.630 0.949 0.462 CA 1.095 40 residues pruned to eliminate duplicates Z: 22 14.434 2.063 0.317 0.487 0.857 0.381 CA 1.371 22 residues pruned to eliminate duplicates Z: 38 27.041 2.156 0.548 0.682 0.892 0.541 CA 1.263 38 residues pruned to eliminate duplicates Z: 29 21.937 2.113 0.571 0.844 0.821 0.571 CA 1.132 29 residues pruned to eliminate duplicates Z: 21 19.012 2.179 0.538 0.888 1.000 0.550 CA 0.914 21 residues pruned to eliminate duplicates Z: 21 20.052 2.137 0.780 0.880 0.950 0.550 CA 0.899 21 residues pruned to eliminate duplicates Z: 35 29.331 2.187 0.558 0.733 0.971 0.500 CA 1.233 35 residues pruned to eliminate duplicates Z: 25 19.398 2.111 0.574 0.903 0.917 0.292 CA 0.927 25 residues pruned to eliminate duplicates Z: 33 22.126 2.184 0.503 0.703 0.812 0.375 CA 1.219 33 residues pruned to eliminate duplicates Z: 35 29.850 2.198 0.680 0.750 0.971 0.412 CA 1.143 35 residues pruned to eliminate duplicates Z: 21 19.208 2.018 0.860 0.933 1.000 0.550 CA 0.799 21 residues pruned to eliminate duplicates Z: 39 24.540 2.125 0.609 0.655 0.868 0.395 CA 1.160 39 residues pruned to eliminate duplicates Z: 36 28.045 2.164 0.637 0.706 0.943 0.543 CA 1.177 36 residues pruned to eliminate duplicates Z: 19 21.858 2.141 0.905 0.912 1.000 0.778 CA 0.895 19 residues pruned to eliminate duplicates Z: 35 26.583 2.173 0.647 0.666 0.882 0.500 CA 1.238 35 residues pruned to eliminate duplicates Z: 36 26.223 2.138 0.571 0.703 0.943 0.457 CA 1.163 36 residues pruned to eliminate duplicates Z: 35 28.755 2.172 0.716 0.718 0.912 0.353 CA 1.191 35 residues pruned to eliminate duplicates Z: 35 27.034 2.159 0.550 0.710 0.941 0.324 CA 1.216 35 residues pruned to eliminate duplicates Z: 35 29.312 2.175 0.726 0.701 0.912 0.471 CA 1.223 39 residues pruned to eliminate duplicates Z: 10 10.279 2.031 0.760 0.850 0.778 0.333 CA 0.913 10 residues pruned to eliminate duplicates Z: 40 26.806 2.116 0.593 0.646 0.923 0.385 CA 1.204 36 residues pruned to eliminate duplicates Z: 15 16.522 2.056 0.804 0.773 0.857 0.357 CA 1.091 15 residues pruned to eliminate duplicates Z: 25 22.364 2.152 0.771 0.789 0.875 0.500 CA 1.062 25 residues pruned to eliminate duplicates Z: 18 21.266 2.132 0.912 0.744 0.882 0.353 CA 1.153 19 residues pruned to eliminate duplicates 124 residues left after pruning, divided into chains as follows: A: 14 B: 6 C: 32 D: 34 E: 38 CC for partial structure against native data = 13.31 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.641, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.685, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.788, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.802, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.807, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.808, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.809, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.809, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.808, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.807, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1504 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 179 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 34 20.082 2.207 0.276 0.509 0.879 0.576 CA 1.400 B: 23 10.529 2.043 0.099 0.360 0.864 0.545 CA 1.346 C: 34 18.305 2.087 0.360 0.517 0.818 0.636 CA 1.349 34 residues pruned to eliminate duplicates D: 24 16.129 2.192 0.327 0.346 0.870 0.522 CA 1.571 25 residues pruned to eliminate duplicates E: 22 15.956 2.233 0.553 0.503 0.857 0.571 CA 1.167 22 residues pruned to eliminate duplicates F: 31 15.565 2.172 0.196 0.501 0.833 0.533 CA 1.311 31 residues pruned to eliminate duplicates G: 32 19.440 2.247 0.248 0.490 0.903 0.548 CA 1.393 32 residues pruned to eliminate duplicates H: 9 5.243 1.865 0.364 0.414 0.625 0.375 CA 1.275 9 residues pruned to eliminate duplicates I: 37 21.264 2.152 0.246 0.404 0.944 0.528 CA 1.548 23 residues pruned to eliminate duplicates J: 36 17.259 2.178 0.290 0.304 0.829 0.429 CA 1.560 19 residues pruned to eliminate duplicates K: 32 24.151 2.233 0.502 0.540 0.871 0.677 CA 1.428 32 residues pruned to eliminate duplicates L: 32 23.411 2.265 0.310 0.501 0.935 0.581 CA 1.513 33 residues pruned to eliminate duplicates M: 13 11.281 2.190 0.275 0.562 0.917 0.667 CA 1.198 13 residues pruned to eliminate duplicates N: 24 15.833 2.066 0.373 0.464 0.913 0.652 CA 1.322 24 residues pruned to eliminate duplicates O: 7 12.005 1.877 0.452 0.831 1.000 0.667 N 1.351 P: 25 19.528 2.243 0.425 0.483 0.875 0.625 CA 1.450 25 residues pruned to eliminate duplicates Q: 14 11.257 2.009 0.242 0.512 0.846 0.462 CA 1.461 4 residues pruned to eliminate duplicates R: 14 15.435 2.137 0.644 0.884 0.923 0.769 CA 0.954 S: 11 7.364 1.868 -0.108 0.560 1.000 0.600 CB 1.319 T: 6 3.084 1.643 -0.156 0.651 0.800 0.600 C 1.080 U: 21 12.105 2.261 -0.015 0.426 0.850 0.500 CA 1.544 21 residues pruned to eliminate duplicates V: 8 3.990 1.983 -0.298 0.350 1.000 0.429 CA 1.275 8 residues pruned to eliminate duplicates W: 22 15.410 2.179 0.475 0.288 0.952 0.524 CA 1.394 28 residues pruned to eliminate duplicates X: 19 12.761 2.064 0.214 0.447 0.944 0.556 CA 1.342 19 residues pruned to eliminate duplicates 6 1.941 1.557 0.214 0.244 0.600 0.600 N 1.029 ? Y: 32 19.479 2.163 0.279 0.499 0.935 0.548 CA 1.354 32 residues pruned to eliminate duplicates Z: 34 15.203 2.164 0.111 0.351 0.909 0.545 CA 1.423 13 residues pruned to eliminate duplicates Z: 30 27.265 2.114 0.653 0.885 0.931 0.655 CA 1.124 14 residues pruned to eliminate duplicates Z: 35 19.316 2.184 0.274 0.461 0.912 0.559 CA 1.359 35 residues pruned to eliminate duplicates Z: 34 13.686 2.040 0.164 0.443 0.788 0.455 CA 1.350 34 residues pruned to eliminate duplicates Z: 12 9.616 1.932 0.393 0.500 0.818 0.455 CA 1.316 12 residues pruned to eliminate duplicates Z: 8 12.584 2.128 0.243 0.730 1.000 0.857 CA 1.461 8 residues pruned to eliminate duplicates Z: 6 3.943 1.339 0.327 0.818 0.800 0.600 CA 0.941 6 residues pruned to eliminate duplicates Z: 27 21.560 2.163 0.507 0.844 0.808 0.577 CA 1.195 27 residues pruned to eliminate duplicates Z: 35 18.282 2.072 0.403 0.409 0.912 0.441 CA 1.301 35 residues pruned to eliminate duplicates Z: 10 10.318 2.036 0.375 0.494 0.889 0.556 CA 1.390 10 residues pruned to eliminate duplicates Z: 33 18.560 2.233 0.160 0.397 0.875 0.562 CA 1.614 33 residues pruned to eliminate duplicates Z: 35 19.098 2.103 0.400 0.463 0.912 0.500 CA 1.267 35 residues pruned to eliminate duplicates Z: 24 18.302 2.156 0.566 0.899 0.783 0.304 CA 1.033 24 residues pruned to eliminate duplicates Z: 13 12.411 2.071 0.824 0.472 0.833 0.583 CA 1.171 13 residues pruned to eliminate duplicates Z: 8 15.612 1.991 0.910 0.876 0.857 0.571 CA 1.315 8 residues pruned to eliminate duplicates Z: 14 11.831 1.989 0.312 0.511 0.846 0.538 CA 1.470 14 residues pruned to eliminate duplicates Z: 6 2.963 1.534 0.208 0.593 0.800 0.600 N 0.818 Z: 31 13.726 2.037 0.069 0.387 0.833 0.467 CA 1.557 48 residues pruned to eliminate duplicates Z: 18 19.278 2.162 0.378 0.536 0.882 0.529 CA 1.718 18 residues pruned to eliminate duplicates Z: 14 16.902 1.961 0.723 0.929 1.000 0.769 CA 0.971 14 residues pruned to eliminate duplicates Z: 6 4.257 1.679 0.373 0.769 0.800 0.800 CB 0.813 Z: 11 4.081 1.540 0.115 0.415 0.900 0.500 CB 0.913 Z: 24 22.056 2.029 0.514 0.898 1.000 0.609 CA 1.071 24 residues pruned to eliminate duplicates Z: 32 19.462 2.130 0.261 0.494 0.903 0.581 CA 1.449 32 residues pruned to eliminate duplicates Z: 35 14.139 2.117 0.096 0.347 0.912 0.441 CA 1.353 33 residues pruned to eliminate duplicates Z: 30 18.342 1.980 0.246 0.557 0.931 0.724 CA 1.403 30 residues pruned to eliminate duplicates Z: 21 14.315 2.122 0.386 0.325 0.950 0.450 CA 1.390 21 residues pruned to eliminate duplicates 6 1.561 1.928 -0.415 0.629 1.000 0.800 CB 0.548 ? Z: 6 4.063 1.658 0.409 0.640 0.800 0.600 CB 0.853 Z: 6 2.268 1.947 -0.199 0.295 0.600 0.400 N 1.363 6 residues pruned to eliminate duplicates Z: 7 5.795 1.747 0.502 0.714 0.833 0.667 CB 0.891 Z: 12 7.848 1.914 -0.031 0.494 0.909 0.455 CB 1.412 12 residues pruned to eliminate duplicates Z: 7 5.815 1.843 -0.091 0.832 1.000 0.833 C 1.064 9 residues pruned to eliminate duplicates Z: 24 14.974 2.108 0.352 0.888 0.826 0.565 CA 0.956 24 residues pruned to eliminate duplicates Z: 12 9.253 1.922 0.674 0.832 0.636 0.273 CA 1.023 12 residues pruned to eliminate duplicates Z: 25 21.002 2.148 0.581 0.817 0.958 0.417 CA 1.000 25 residues pruned to eliminate duplicates Z: 33 20.799 2.254 0.246 0.411 0.938 0.562 CA 1.534 24 residues pruned to eliminate duplicates Z: 23 22.048 2.119 0.710 0.881 0.955 0.682 CA 0.984 23 residues pruned to eliminate duplicates Z: 9 3.525 1.412 0.452 0.390 0.750 0.500 CB 0.910 Z: 28 18.756 2.118 0.456 0.628 0.963 0.630 CA 1.078 18 residues pruned to eliminate duplicates Z: 13 14.170 2.077 0.336 0.542 0.917 0.500 CA 1.543 12 residues pruned to eliminate duplicates Z: 15 8.050 1.990 0.159 0.566 0.857 0.571 CB 1.021 Z: 33 22.824 2.230 0.419 0.514 0.875 0.531 CA 1.437 33 residues pruned to eliminate duplicates Z: 8 5.177 1.868 0.407 0.805 0.714 0.571 CA 0.798 8 residues pruned to eliminate duplicates Z: 25 21.415 2.124 0.454 0.534 0.958 0.708 CA 1.428 25 residues pruned to eliminate duplicates Z: 35 17.923 2.228 0.207 0.400 0.853 0.588 CA 1.489 35 residues pruned to eliminate duplicates 6 1.482 1.813 -0.350 0.299 1.000 0.600 CB 0.704 ? Z: 29 23.607 2.078 0.584 0.878 0.893 0.429 CA 1.101 29 residues pruned to eliminate duplicates Z: 23 16.061 2.105 0.406 0.884 0.955 0.591 CA 0.875 23 residues pruned to eliminate duplicates Z: 6 3.536 1.587 0.314 0.319 1.000 0.600 C 0.926 Z: 25 14.072 2.116 0.361 0.890 0.875 0.792 CA 0.820 25 residues pruned to eliminate duplicates Z: 18 10.930 2.048 0.331 0.381 0.882 0.588 CA 1.251 14 residues pruned to eliminate duplicates Z: 25 24.869 2.144 0.699 0.895 0.917 0.500 CA 1.090 25 residues pruned to eliminate duplicates Z: 34 17.410 2.251 0.194 0.344 0.879 0.515 CA 1.520 34 residues pruned to eliminate duplicates Z: 11 9.910 1.926 0.499 0.569 0.800 0.600 CA 1.269 10 residues pruned to eliminate duplicates Z: 6 2.665 1.231 0.612 0.385 0.800 0.400 N 0.848 Z: 34 19.372 2.228 0.220 0.380 0.879 0.485 CA 1.604 34 residues pruned to eliminate duplicates Z: 39 22.832 2.096 0.428 0.698 0.947 0.526 CA 1.091 40 residues pruned to eliminate duplicates Z: 26 20.577 2.054 0.438 0.896 1.000 0.600 CA 0.999 26 residues pruned to eliminate duplicates Z: 9 7.190 2.132 0.419 0.875 0.750 0.625 CA 0.815 9 residues pruned to eliminate duplicates Z: 6 9.341 1.985 0.497 0.747 1.000 1.000 CA 1.127 Z: 6 2.150 1.319 0.148 0.276 1.000 0.200 N 0.818 Z: 31 20.752 2.075 0.435 0.441 0.900 0.500 CA 1.502 31 residues pruned to eliminate duplicates Z: 18 10.455 1.975 0.266 0.514 0.706 0.529 N 1.417 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 8.585 1.974 0.488 0.419 0.750 0.583 CA 1.225 13 residues pruned to eliminate duplicates Z: 14 13.056 2.168 0.248 0.542 0.923 0.615 CA 1.393 14 residues pruned to eliminate duplicates Z: 15 16.963 2.185 0.384 0.557 0.929 0.643 CA 1.527 15 residues pruned to eliminate duplicates Z: 17 9.367 2.038 0.214 0.420 0.750 0.562 CA 1.372 17 residues pruned to eliminate duplicates Z: 17 10.838 2.036 0.297 0.513 0.875 0.625 CB 1.158 17 residues pruned to eliminate duplicates Z: 14 13.813 2.216 0.256 0.540 0.923 0.692 CA 1.434 14 residues pruned to eliminate duplicates Z: 25 13.082 1.852 0.469 0.394 0.917 0.542 CB 1.198 23 residues pruned to eliminate duplicates Z: 8 7.488 2.141 0.541 0.332 0.714 0.286 CB 1.443 8 residues pruned to eliminate duplicates Z: 16 15.830 2.107 0.435 0.514 0.867 0.333 CA 1.538 16 residues pruned to eliminate duplicates Z: 15 11.267 2.198 0.305 0.530 0.786 0.429 CA 1.298 15 residues pruned to eliminate duplicates Z: 20 14.740 2.020 0.498 0.586 0.737 0.684 CA 1.396 32 residues pruned to eliminate duplicates Z: 6 14.258 2.190 0.651 0.829 1.000 0.800 CB 1.327 6 residues pruned to eliminate duplicates Z: 8 4.115 1.926 -0.127 0.309 1.000 0.286 CB 1.142 7 residues pruned to eliminate duplicates Z: 6 4.950 1.650 0.212 0.700 1.000 0.400 CB 0.923 6 residues pruned to eliminate duplicates Z: 8 7.780 2.024 0.205 0.430 1.000 0.000 CB 1.297 7 residues pruned to eliminate duplicates Z: 7 3.678 1.576 0.841 0.432 0.667 0.500 CB 0.833 7 residues pruned to eliminate duplicates Z: 9 9.325 2.061 0.415 0.535 0.875 0.750 CA 1.248 9 residues pruned to eliminate duplicates Z: 31 21.432 2.266 0.321 0.453 0.933 0.533 CA 1.469 31 residues pruned to eliminate duplicates Z: 34 20.978 2.186 0.293 0.485 0.909 0.515 CA 1.442 34 residues pruned to eliminate duplicates Z: 36 19.010 2.112 0.463 0.461 0.829 0.486 CA 1.307 36 residues pruned to eliminate duplicates Z: 22 14.621 2.128 0.332 0.552 0.857 0.619 CA 1.249 22 residues pruned to eliminate duplicates Z: 20 16.420 2.180 0.293 0.515 0.947 0.684 CA 1.390 20 residues pruned to eliminate duplicates Z: 34 23.922 2.227 0.451 0.487 0.909 0.576 CA 1.436 34 residues pruned to eliminate duplicates Z: 20 13.109 2.161 0.366 0.474 0.895 0.684 CA 1.169 20 residues pruned to eliminate duplicates Z: 31 25.478 2.323 0.462 0.517 0.933 0.567 CA 1.443 31 residues pruned to eliminate duplicates Z: 34 22.770 2.215 0.443 0.507 0.848 0.576 CA 1.451 34 residues pruned to eliminate duplicates Z: 34 19.103 2.214 0.318 0.514 0.848 0.545 CA 1.324 34 residues pruned to eliminate duplicates Z: 35 23.713 2.188 0.399 0.483 0.912 0.618 CA 1.482 35 residues pruned to eliminate duplicates Z: 22 17.011 2.320 0.256 0.522 0.857 0.524 CA 1.454 22 residues pruned to eliminate duplicates Z: 26 20.072 2.174 0.486 0.445 0.920 0.480 CA 1.429 26 residues pruned to eliminate duplicates Z: 25 20.023 2.260 0.374 0.475 0.917 0.542 CA 1.473 25 residues pruned to eliminate duplicates Z: 33 27.454 2.277 0.471 0.505 0.938 0.625 CA 1.539 34 residues pruned to eliminate duplicates Z: 7 3.372 1.532 0.842 0.320 0.667 0.500 CA 0.893 7 residues pruned to eliminate duplicates Z: 33 21.685 2.170 0.478 0.480 0.906 0.406 CA 1.345 33 residues pruned to eliminate duplicates Z: 33 21.130 2.176 0.367 0.432 0.875 0.562 CA 1.539 33 residues pruned to eliminate duplicates Z: 24 17.519 2.210 0.300 0.393 0.913 0.435 CA 1.559 24 residues pruned to eliminate duplicates Z: 34 21.177 2.088 0.618 0.438 0.848 0.636 CA 1.371 34 residues pruned to eliminate duplicates Z: 19 13.496 2.089 0.346 0.443 0.889 0.278 CA 1.349 17 residues pruned to eliminate duplicates Z: 6 4.073 1.931 0.466 0.365 1.000 0.800 CA 0.743 6 residues pruned to eliminate duplicates Z: 32 17.301 2.203 0.276 0.372 0.871 0.613 CA 1.456 32 residues pruned to eliminate duplicates Z: 37 14.425 2.140 0.156 0.334 0.778 0.500 CB 1.498 25 residues pruned to eliminate duplicates Z: 6 5.968 1.707 0.557 0.368 1.000 0.600 CA 1.158 Z: 7 5.685 2.140 0.033 0.393 0.833 0.500 CA 1.411 Z: 35 19.261 2.185 0.282 0.416 0.882 0.559 CA 1.459 35 residues pruned to eliminate duplicates Z: 36 18.957 2.127 0.289 0.403 0.943 0.600 CA 1.372 30 residues pruned to eliminate duplicates Z: 6 3.821 1.699 0.111 0.425 0.800 0.600 CB 1.223 Z: 23 12.600 2.135 0.310 0.305 0.864 0.500 CA 1.382 23 residues pruned to eliminate duplicates Z: 37 17.717 2.213 0.158 0.380 0.917 0.611 CA 1.429 37 residues pruned to eliminate duplicates Z: 33 17.074 2.243 0.133 0.387 0.875 0.531 CA 1.529 33 residues pruned to eliminate duplicates Z: 16 10.836 2.172 0.336 0.364 0.867 0.533 CA 1.288 16 residues pruned to eliminate duplicates Z: 36 15.366 2.179 0.142 0.324 0.886 0.571 CA 1.431 36 residues pruned to eliminate duplicates Z: 36 15.794 2.181 0.183 0.355 0.829 0.457 CA 1.460 36 residues pruned to eliminate duplicates Z: 35 18.177 2.243 0.209 0.365 0.912 0.618 CA 1.459 35 residues pruned to eliminate duplicates Z: 33 18.475 2.283 0.237 0.407 0.844 0.562 CA 1.511 33 residues pruned to eliminate duplicates Z: 18 13.136 2.317 0.269 0.336 0.882 0.529 CA 1.470 18 residues pruned to eliminate duplicates Z: 34 16.920 2.274 0.139 0.356 0.848 0.515 CA 1.567 34 residues pruned to eliminate duplicates Z: 19 10.552 2.146 0.368 0.305 0.833 0.389 CA 1.264 19 residues pruned to eliminate duplicates Z: 35 15.283 2.247 0.049 0.376 0.853 0.529 CA 1.487 35 residues pruned to eliminate duplicates Z: 34 19.660 2.250 0.261 0.396 0.879 0.636 CA 1.531 28 residues pruned to eliminate duplicates Z: 8 11.687 1.872 0.712 0.562 1.000 0.857 CB 1.298 9 residues pruned to eliminate duplicates Z: 12 6.958 1.964 0.236 0.669 0.727 0.273 CA 1.016 12 residues pruned to eliminate duplicates Z: 14 7.010 2.118 0.262 0.248 0.692 0.308 CA 1.405 14 residues pruned to eliminate duplicates Z: 19 18.215 2.223 0.277 0.536 1.000 0.444 CA 1.460 18 residues pruned to eliminate duplicates Z: 10 7.914 1.956 0.212 0.682 0.889 0.556 CB 1.059 10 residues pruned to eliminate duplicates Z: 19 19.820 2.211 0.394 0.521 1.000 0.389 CA 1.484 19 residues pruned to eliminate duplicates Z: 26 27.375 2.072 0.733 0.910 1.000 0.560 CA 1.082 26 residues pruned to eliminate duplicates Z: 37 25.721 2.154 0.463 0.696 0.944 0.472 CA 1.204 37 residues pruned to eliminate duplicates Z: 34 25.720 2.177 0.552 0.724 0.909 0.606 CA 1.191 34 residues pruned to eliminate duplicates Z: 36 24.522 2.170 0.392 0.707 0.914 0.457 CA 1.243 36 residues pruned to eliminate duplicates Z: 36 25.715 2.204 0.517 0.687 0.886 0.371 CA 1.237 36 residues pruned to eliminate duplicates Z: 40 27.251 2.168 0.548 0.639 0.846 0.359 CA 1.349 40 residues pruned to eliminate duplicates Z: 33 24.536 2.230 0.426 0.731 0.844 0.344 CA 1.313 33 residues pruned to eliminate duplicates Z: 39 27.280 2.192 0.567 0.651 0.895 0.474 CA 1.251 39 residues pruned to eliminate duplicates Z: 26 18.087 2.042 0.771 0.660 0.840 0.360 CA 1.027 26 residues pruned to eliminate duplicates Z: 21 22.938 2.195 0.721 0.836 0.950 0.500 CA 1.070 21 residues pruned to eliminate duplicates Z: 35 31.337 2.211 0.691 0.683 0.941 0.353 CA 1.290 35 residues pruned to eliminate duplicates Z: 35 29.948 2.197 0.644 0.722 0.912 0.471 CA 1.276 35 residues pruned to eliminate duplicates Z: 38 31.060 2.180 0.624 0.686 0.919 0.351 CA 1.324 39 residues pruned to eliminate duplicates Z: 24 20.559 2.182 0.805 0.901 0.870 0.478 CA 0.894 24 residues pruned to eliminate duplicates Z: 20 18.359 2.189 0.907 0.885 0.842 0.368 CA 0.865 20 residues pruned to eliminate duplicates Z: 21 17.037 2.101 0.802 0.786 0.800 0.500 CA 0.978 21 residues pruned to eliminate duplicates Z: 35 29.680 2.176 0.611 0.698 0.882 0.529 CA 1.374 34 residues pruned to eliminate duplicates Z: 14 23.162 2.019 0.950 0.843 1.000 0.462 CA 1.215 14 residues pruned to eliminate duplicates Z: 38 25.296 2.212 0.513 0.675 0.811 0.432 CA 1.303 38 residues pruned to eliminate duplicates Z: 39 31.475 2.183 0.696 0.673 0.868 0.447 CA 1.354 39 residues pruned to eliminate duplicates Z: 12 18.042 2.148 0.861 0.771 0.909 0.455 CA 1.178 12 residues pruned to eliminate duplicates Z: 40 26.207 2.107 0.575 0.643 0.821 0.282 CA 1.348 40 residues pruned to eliminate duplicates 132 residues left after pruning, divided into chains as follows: A: 8 B: 35 C: 34 D: 55 CC for partial structure against native data = 13.62 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.627, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.672, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.779, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.794, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.800, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.803, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.805, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.806, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.806, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.805, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1528 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 181 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 35 17.949 2.097 0.377 0.437 0.824 0.588 CA 1.382 B: 35 17.862 2.182 0.243 0.397 0.912 0.618 CA 1.381 C: 6 7.515 2.051 0.084 0.629 0.800 0.400 CA 1.673 D: 9 7.200 1.985 0.353 0.534 0.875 0.625 CA 1.047 9 residues pruned to eliminate duplicates E: 6 7.891 2.105 0.116 0.795 0.800 0.600 CA 1.450 6 residues pruned to eliminate duplicates F: 37 16.475 2.104 0.329 0.473 0.806 0.472 CA 1.253 37 residues pruned to eliminate duplicates G: 27 17.955 2.143 0.357 0.478 0.923 0.500 CA 1.342 25 residues pruned to eliminate duplicates H: 25 19.738 2.101 0.546 0.899 0.875 0.583 CA 1.013 I: 25 19.204 2.254 0.481 0.521 0.875 0.500 CA 1.315 27 residues pruned to eliminate duplicates J: 24 22.326 2.130 0.731 0.918 0.913 0.739 CA 0.976 25 residues pruned to eliminate duplicates K: 24 16.920 2.259 0.364 0.470 0.913 0.609 CA 1.292 24 residues pruned to eliminate duplicates L: 10 9.462 2.113 0.189 0.856 1.000 0.778 CA 0.926 10 residues pruned to eliminate duplicates M: 12 9.458 2.078 0.469 0.488 0.727 0.455 CA 1.301 12 residues pruned to eliminate duplicates N: 36 19.040 2.171 0.262 0.369 0.914 0.571 CA 1.479 39 residues pruned to eliminate duplicates O: 9 4.858 1.962 0.055 0.482 0.750 0.500 CA 1.127 9 residues pruned to eliminate duplicates P: 14 15.229 2.183 0.429 0.470 0.923 0.538 CA 1.512 14 residues pruned to eliminate duplicates Q: 41 22.085 2.087 0.354 0.640 0.900 0.475 CA 1.205 26 residues pruned to eliminate duplicates R: 35 14.658 2.085 0.195 0.396 0.882 0.441 CA 1.276 21 residues pruned to eliminate duplicates S: 32 18.379 2.206 0.407 0.523 0.871 0.645 CA 1.193 32 residues pruned to eliminate duplicates T: 34 18.060 2.110 0.241 0.380 1.000 0.515 CA 1.364 33 residues pruned to eliminate duplicates U: 32 25.729 2.257 0.502 0.540 0.935 0.581 CA 1.402 35 residues pruned to eliminate duplicates V: 13 7.020 1.924 0.458 0.370 0.750 0.500 CA 1.107 13 residues pruned to eliminate duplicates W: 8 2.539 2.126 -0.036 0.380 0.571 0.429 CB 0.931 8 residues pruned to eliminate duplicates X: 24 18.583 2.222 0.474 0.496 0.957 0.522 CA 1.242 24 residues pruned to eliminate duplicates Y: 36 17.820 2.154 0.175 0.349 0.943 0.457 CA 1.487 26 residues pruned to eliminate duplicates Z: 28 22.353 2.147 0.470 0.876 0.926 0.667 CA 1.070 28 residues pruned to eliminate duplicates Z: 41 24.684 2.122 0.529 0.619 0.925 0.575 CA 1.163 41 residues pruned to eliminate duplicates Z: 7 13.219 2.084 0.815 0.580 1.000 0.667 CA 1.321 7 residues pruned to eliminate duplicates Z: 9 3.519 1.612 0.174 0.224 0.750 0.250 CB 1.211 Z: 22 19.630 1.963 0.666 0.824 1.000 0.571 CA 0.989 22 residues pruned to eliminate duplicates Z: 35 16.816 2.199 0.177 0.317 0.912 0.529 CA 1.495 33 residues pruned to eliminate duplicates Z: 14 13.651 2.012 0.651 0.895 0.923 0.692 CA 0.885 14 residues pruned to eliminate duplicates Z: 9 11.489 2.101 0.417 0.557 1.000 0.875 CA 1.291 9 residues pruned to eliminate duplicates Z: 11 9.507 2.153 0.468 0.439 0.800 0.200 CA 1.266 11 residues pruned to eliminate duplicates Z: 8 10.717 2.068 0.534 0.653 0.857 0.714 CA 1.293 8 residues pruned to eliminate duplicates Z: 12 12.680 2.070 0.344 0.586 1.000 0.545 CA 1.266 12 residues pruned to eliminate duplicates Z: 11 12.415 2.156 0.470 0.412 0.900 0.400 CA 1.508 11 residues pruned to eliminate duplicates Z: 9 12.509 2.053 0.807 0.559 1.000 0.625 CA 1.126 9 residues pruned to eliminate duplicates Z: 17 17.032 1.847 0.510 0.798 0.938 0.688 CA 1.255 17 residues pruned to eliminate duplicates Z: 9 7.029 1.836 0.013 0.704 1.000 0.625 CA 1.110 Z: 25 17.309 2.053 0.645 0.883 0.833 0.333 CA 0.908 25 residues pruned to eliminate duplicates Z: 9 5.349 1.532 0.404 0.533 1.000 0.375 CA 0.851 Z: 51 26.197 2.095 0.506 0.597 0.820 0.400 CA 1.305 46 residues pruned to eliminate duplicates Z: 19 18.229 2.107 0.787 0.897 1.000 0.556 CA 0.817 19 residues pruned to eliminate duplicates Z: 11 7.261 1.904 0.149 0.586 0.800 0.700 CA 1.207 11 residues pruned to eliminate duplicates Z: 13 7.318 1.967 0.176 0.517 0.667 0.250 CA 1.348 13 residues pruned to eliminate duplicates Z: 25 20.419 2.108 0.640 0.904 0.958 0.625 CA 0.896 25 residues pruned to eliminate duplicates Z: 24 19.500 2.103 0.800 0.868 0.957 0.652 CA 0.820 24 residues pruned to eliminate duplicates Z: 29 14.034 2.109 0.219 0.298 0.857 0.429 CA 1.507 29 residues pruned to eliminate duplicates Z: 9 5.646 1.931 0.271 0.256 0.875 0.375 CA 1.229 9 residues pruned to eliminate duplicates Z: 27 22.259 2.070 0.581 0.846 0.923 0.538 CA 1.074 27 residues pruned to eliminate duplicates Z: 6 2.131 1.693 0.295 0.100 1.000 0.400 CA 0.725 Z: 9 3.225 1.483 0.233 0.417 0.875 0.750 CB 0.777 Z: 8 7.187 1.791 0.466 0.493 0.857 0.857 N 1.215 Z: 27 22.641 2.083 0.467 0.846 0.962 0.615 CA 1.124 27 residues pruned to eliminate duplicates Z: 13 9.155 1.941 0.251 0.390 0.917 0.583 CA 1.334 13 residues pruned to eliminate duplicates Z: 7 7.615 1.913 0.032 0.753 0.833 0.667 CA 1.507 12 residues pruned to eliminate duplicates Z: 9 5.858 2.025 0.086 0.641 0.875 0.625 CB 0.944 9 residues pruned to eliminate duplicates Z: 12 4.028 1.581 -0.030 0.364 0.818 0.545 CA 1.121 12 residues pruned to eliminate duplicates Z: 35 14.914 1.944 0.356 0.592 0.735 0.500 CA 1.209 35 residues pruned to eliminate duplicates Z: 14 8.465 1.928 0.224 0.454 0.769 0.385 N 1.357 14 residues pruned to eliminate duplicates Z: 17 10.128 1.833 0.248 0.796 0.812 0.625 CA 1.052 17 residues pruned to eliminate duplicates Z: 10 11.526 1.903 0.424 0.625 1.000 0.778 CA 1.260 10 residues pruned to eliminate duplicates Z: 30 18.038 2.220 0.148 0.414 0.931 0.586 CA 1.544 30 residues pruned to eliminate duplicates Z: 30 18.153 2.042 0.559 0.821 0.897 0.621 CA 0.894 30 residues pruned to eliminate duplicates Z: 8 6.109 1.808 -0.182 0.610 1.000 0.714 N 1.406 8 residues pruned to eliminate duplicates Z: 31 19.966 2.207 0.291 0.419 0.967 0.667 CA 1.440 31 residues pruned to eliminate duplicates Z: 17 11.251 2.069 0.411 0.374 0.812 0.375 CA 1.357 17 residues pruned to eliminate duplicates Z: 14 14.272 1.980 0.466 0.826 0.846 0.385 CA 1.215 14 residues pruned to eliminate duplicates Z: 7 3.752 1.572 0.323 0.629 0.833 0.667 CA 0.783 7 residues pruned to eliminate duplicates Z: 25 18.446 2.219 0.380 0.486 0.917 0.542 CA 1.361 25 residues pruned to eliminate duplicates Z: 10 8.162 2.025 0.036 0.550 0.778 0.556 N 1.587 10 residues pruned to eliminate duplicates Z: 8 11.372 2.047 0.220 0.696 1.000 0.857 CA 1.439 8 residues pruned to eliminate duplicates Z: 7 2.963 1.546 0.292 0.384 1.000 0.833 N 0.685 7 residues pruned to eliminate duplicates Z: 25 17.992 2.102 0.576 0.881 0.875 0.583 CA 0.917 25 residues pruned to eliminate duplicates Z: 21 10.321 2.078 0.135 0.372 0.850 0.550 CA 1.320 21 residues pruned to eliminate duplicates Z: 25 14.950 2.149 0.335 0.349 0.917 0.667 CA 1.367 25 residues pruned to eliminate duplicates Z: 6 6.825 1.694 0.746 0.470 0.800 0.400 CB 1.330 Z: 23 16.616 2.083 0.353 0.512 1.000 0.591 CA 1.243 23 residues pruned to eliminate duplicates Z: 25 19.479 2.069 0.513 0.906 0.917 0.667 CA 0.985 25 residues pruned to eliminate duplicates Z: 7 5.460 1.662 0.376 0.552 0.833 0.667 CA 1.112 7 residues pruned to eliminate duplicates Z: 6 2.557 1.090 0.632 0.650 0.800 0.800 C 0.699 Z: 18 15.084 2.133 0.210 0.553 0.941 0.588 CB 1.430 18 residues pruned to eliminate duplicates Z: 36 15.840 2.108 0.407 0.496 0.771 0.486 CA 1.175 33 residues pruned to eliminate duplicates Z: 23 14.569 1.927 0.517 0.674 0.864 0.364 CA 1.049 23 residues pruned to eliminate duplicates Z: 8 3.400 2.033 0.122 0.559 0.857 0.571 CA 0.621 8 residues pruned to eliminate duplicates 6 1.406 1.579 -0.297 0.470 1.000 0.600 CB 0.584 ? Z: 35 15.058 2.103 0.183 0.332 0.882 0.441 CA 1.413 35 residues pruned to eliminate duplicates Z: 8 2.496 1.358 0.061 0.367 0.857 0.429 CB 0.882 Using tripeptides from previous cycle as seeds Z: 6 3.580 1.689 0.363 0.672 0.800 0.000 CA 0.742 Z: 6 7.248 1.695 0.544 0.708 1.000 0.400 CA 1.025 6 residues pruned to eliminate duplicates Z: 7 4.358 1.974 0.124 0.473 0.833 0.333 CA 0.988 7 residues pruned to eliminate duplicates Z: 11 7.199 1.850 0.044 0.383 1.000 0.200 CA 1.334 7 residues pruned to eliminate duplicates Z: 6 3.600 1.782 0.494 0.451 1.000 0.400 CA 0.636 6 residues pruned to eliminate duplicates Z: 10 12.460 1.997 0.654 0.562 1.000 0.667 CA 1.184 10 residues pruned to eliminate duplicates Z: 12 7.126 1.920 0.585 0.477 0.818 0.636 CA 0.884 12 residues pruned to eliminate duplicates Z: 14 6.718 1.680 0.681 0.406 0.846 0.308 CA 0.860 14 residues pruned to eliminate duplicates Z: 33 22.041 2.273 0.420 0.487 0.875 0.469 CA 1.397 33 residues pruned to eliminate duplicates Z: 34 19.241 2.204 0.407 0.510 0.848 0.606 CA 1.260 34 residues pruned to eliminate duplicates Z: 33 20.616 2.272 0.374 0.506 0.906 0.562 CA 1.280 33 residues pruned to eliminate duplicates Z: 25 16.710 2.235 0.372 0.470 0.917 0.417 CA 1.252 25 residues pruned to eliminate duplicates Z: 32 23.310 2.273 0.427 0.547 0.903 0.677 CA 1.365 32 residues pruned to eliminate duplicates Z: 35 20.837 2.240 0.356 0.507 0.882 0.471 CA 1.325 35 residues pruned to eliminate duplicates Z: 35 23.065 2.234 0.500 0.514 0.853 0.529 CA 1.365 35 residues pruned to eliminate duplicates Z: 6 5.210 1.895 0.322 0.314 1.000 0.800 CA 1.142 6 residues pruned to eliminate duplicates Z: 33 23.261 2.225 0.444 0.528 0.938 0.594 CA 1.328 33 residues pruned to eliminate duplicates Z: 35 21.097 2.225 0.420 0.519 0.882 0.500 CA 1.273 35 residues pruned to eliminate duplicates Z: 25 17.724 2.270 0.444 0.460 0.917 0.542 CA 1.254 25 residues pruned to eliminate duplicates Z: 35 20.321 2.184 0.406 0.518 0.882 0.706 CA 1.264 35 residues pruned to eliminate duplicates Z: 35 21.853 2.189 0.308 0.504 0.912 0.676 CA 1.430 35 residues pruned to eliminate duplicates Z: 35 20.882 2.212 0.482 0.480 0.853 0.559 CA 1.306 35 residues pruned to eliminate duplicates Z: 25 13.410 2.172 0.351 0.378 0.875 0.250 CA 1.215 25 residues pruned to eliminate duplicates Z: 17 11.705 2.049 0.622 0.394 0.750 0.500 CA 1.314 17 residues pruned to eliminate duplicates Z: 24 18.455 2.241 0.394 0.480 0.957 0.522 CA 1.313 24 residues pruned to eliminate duplicates Z: 22 9.913 2.030 0.381 0.328 0.905 0.524 CA 1.030 22 residues pruned to eliminate duplicates 6 0.592 1.060 0.237 0.167 0.800 0.200 CA 0.379 ? Z: 6 3.655 2.033 0.185 0.257 0.800 0.200 CA 1.121 Z: 8 6.768 2.360 -0.139 0.212 1.000 0.429 CA 1.767 14 residues pruned to eliminate duplicates Z: 8 6.169 2.292 -0.114 0.165 1.000 0.571 CA 1.726 8 residues pruned to eliminate duplicates Z: 23 13.368 2.188 0.202 0.372 0.909 0.455 CA 1.368 23 residues pruned to eliminate duplicates Z: 9 5.847 2.178 0.082 0.116 0.875 0.500 N 1.628 9 residues pruned to eliminate duplicates Z: 30 13.177 2.079 0.199 0.283 0.897 0.276 CA 1.399 30 residues pruned to eliminate duplicates Z: 35 20.219 2.214 0.301 0.378 0.912 0.441 CA 1.503 17 residues pruned to eliminate duplicates 6 1.858 1.473 0.919 0.100 0.600 0.400 CA 0.816 ? Z: 9 8.648 1.747 0.518 0.532 1.000 0.625 CB 1.118 13 residues pruned to eliminate duplicates Z: 26 21.409 2.091 0.362 0.874 1.000 0.600 CA 1.095 26 residues pruned to eliminate duplicates Z: 14 10.407 2.101 0.322 0.329 0.769 0.308 CA 1.631 14 residues pruned to eliminate duplicates Z: 35 24.182 2.185 0.470 0.715 0.882 0.441 CA 1.204 35 residues pruned to eliminate duplicates Z: 35 26.465 2.182 0.460 0.693 0.912 0.471 CA 1.310 35 residues pruned to eliminate duplicates Z: 24 23.543 2.090 0.496 0.918 0.957 0.565 CA 1.157 24 residues pruned to eliminate duplicates Z: 39 26.982 2.094 0.586 0.661 0.868 0.526 CA 1.307 39 residues pruned to eliminate duplicates Z: 53 33.817 2.154 0.464 0.609 0.981 0.519 CA 1.367 56 residues pruned to eliminate duplicates Z: 21 22.415 2.129 0.710 0.891 0.850 0.400 CA 1.164 21 residues pruned to eliminate duplicates Z: 43 28.183 2.112 0.509 0.659 0.881 0.286 CA 1.336 43 residues pruned to eliminate duplicates Z: 41 23.895 2.097 0.411 0.667 0.950 0.375 CA 1.152 41 residues pruned to eliminate duplicates Z: 20 18.691 2.183 0.550 0.860 0.895 0.368 CA 1.042 20 residues pruned to eliminate duplicates Z: 34 19.275 2.176 0.269 0.684 0.788 0.364 CA 1.303 34 residues pruned to eliminate duplicates Z: 35 26.526 2.202 0.474 0.679 0.912 0.382 CA 1.303 35 residues pruned to eliminate duplicates Z: 24 20.420 2.153 0.610 0.731 0.913 0.391 CA 1.093 24 residues pruned to eliminate duplicates Z: 36 26.509 2.159 0.652 0.671 0.800 0.286 CA 1.341 36 residues pruned to eliminate duplicates Z: 25 19.661 2.066 0.734 0.741 0.750 0.375 CA 1.204 25 residues pruned to eliminate duplicates Z: 38 32.968 2.209 0.648 0.695 0.946 0.459 CA 1.317 38 residues pruned to eliminate duplicates Z: 21 23.855 2.093 0.858 0.918 1.000 0.400 CA 0.967 21 residues pruned to eliminate duplicates Z: 35 25.870 2.224 0.538 0.677 0.882 0.353 CA 1.249 35 residues pruned to eliminate duplicates Z: 35 21.010 2.100 0.435 0.664 0.794 0.353 CA 1.294 35 residues pruned to eliminate duplicates Z: 48 28.092 2.075 0.420 0.676 0.915 0.468 CA 1.292 44 residues pruned to eliminate duplicates Z: 28 22.007 2.085 0.630 0.853 0.815 0.370 CA 1.131 28 residues pruned to eliminate duplicates Z: 54 25.764 2.160 0.280 0.615 0.849 0.453 CA 1.352 54 residues pruned to eliminate duplicates Z: 55 31.748 2.159 0.478 0.628 0.907 0.426 CA 1.323 55 residues pruned to eliminate duplicates Z: 17 12.762 2.036 0.222 0.646 0.938 0.500 CA 1.194 17 residues pruned to eliminate duplicates Z: 27 18.282 2.117 0.397 0.738 0.846 0.538 CA 1.158 27 residues pruned to eliminate duplicates Z: 25 15.530 2.025 0.381 0.635 0.792 0.500 CA 1.262 25 residues pruned to eliminate duplicates Z: 29 20.988 2.076 0.530 0.737 0.929 0.429 CA 1.087 29 residues pruned to eliminate duplicates Z: 47 26.032 2.109 0.480 0.713 0.870 0.457 CA 1.166 47 residues pruned to eliminate duplicates Z: 27 19.432 2.054 0.520 0.768 0.808 0.500 CA 1.192 27 residues pruned to eliminate duplicates Z: 9 3.609 1.786 -0.234 0.428 0.875 0.500 CA 1.148 9 residues pruned to eliminate duplicates Z: 55 29.658 2.154 0.360 0.595 0.944 0.463 CA 1.332 55 residues pruned to eliminate duplicates Z: 42 26.033 2.121 0.490 0.642 0.927 0.341 CA 1.216 44 residues pruned to eliminate duplicates Z: 6 6.489 1.716 0.517 0.446 1.000 0.600 CA 1.178 6 residues pruned to eliminate duplicates Z: 19 10.249 1.979 0.323 0.453 0.833 0.556 CA 1.161 19 residues pruned to eliminate duplicates Z: 24 13.952 1.984 0.385 0.404 0.913 0.609 CA 1.282 25 residues pruned to eliminate duplicates Z: 9 10.489 2.008 0.560 0.521 0.750 0.250 CA 1.547 6 residues pruned to eliminate duplicates Z: 8 6.607 2.189 0.173 0.408 0.714 0.429 CB 1.499 8 residues pruned to eliminate duplicates Z: 8 8.182 2.224 0.230 0.314 0.857 0.286 CA 1.621 8 residues pruned to eliminate duplicates Z: 13 7.617 1.954 0.253 0.371 0.750 0.417 CB 1.375 13 residues pruned to eliminate duplicates Z: 12 9.323 2.086 0.404 0.455 0.727 0.455 CA 1.382 12 residues pruned to eliminate duplicates 134 residues left after pruning, divided into chains as follows: A: 10 B: 35 C: 34 D: 55 CC for partial structure against native data = 14.49 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.619, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.660, Connect. = 0.732 for dens.mod. cycle 2 = 0.300, Contrast = 0.770, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.787, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.793, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.797, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.800, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.801, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.802, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.802, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1495 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 179 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 15.378 2.153 0.463 0.420 1.000 0.455 CA 1.600 B: 17 9.370 2.207 0.037 0.341 0.812 0.438 CB 1.497 C: 7 10.552 2.005 0.088 0.845 1.000 0.833 N 1.469 D: 9 11.064 1.858 0.551 0.642 0.875 0.750 CA 1.359 E: 25 20.261 2.049 0.539 0.866 0.958 0.708 CA 1.001 F: 13 7.641 2.120 0.287 0.392 0.750 0.333 CA 1.209 13 residues pruned to eliminate duplicates G: 9 10.507 2.102 0.475 0.469 0.875 0.375 CA 1.412 9 residues pruned to eliminate duplicates H: 23 17.086 2.090 0.545 0.880 0.955 0.545 CA 0.857 23 residues pruned to eliminate duplicates I: 21 13.383 2.052 0.459 0.889 0.900 0.600 CA 0.800 21 residues pruned to eliminate duplicates J: 7 11.235 1.933 0.410 0.829 1.000 0.500 N 1.266 7 residues pruned to eliminate duplicates K: 16 6.353 1.979 0.442 0.188 0.667 0.333 CA 1.254 6 residues pruned to eliminate duplicates L: 15 8.870 2.173 0.321 0.458 0.786 0.643 CA 1.097 M: 35 16.745 2.177 0.154 0.370 0.912 0.500 CA 1.441 17 residues pruned to eliminate duplicates N: 23 15.930 2.169 0.214 0.519 0.909 0.591 CA 1.392 24 residues pruned to eliminate duplicates O: 25 17.595 2.039 0.421 0.861 0.917 0.625 CA 0.993 25 residues pruned to eliminate duplicates P: 6 9.228 2.030 0.261 0.829 1.000 0.600 CA 1.214 6 residues pruned to eliminate duplicates Q: 27 17.209 2.058 0.318 0.826 0.923 0.692 CA 1.017 27 residues pruned to eliminate duplicates R: 34 25.434 2.172 0.502 0.537 0.970 0.697 CA 1.349 36 residues pruned to eliminate duplicates S: 8 5.552 1.876 -0.189 0.696 0.857 0.571 CB 1.345 T: 19 11.493 2.079 0.649 0.319 0.667 0.278 CA 1.447 19 residues pruned to eliminate duplicates U: 24 8.839 2.011 0.218 0.378 0.739 0.435 CA 1.159 24 residues pruned to eliminate duplicates V: 10 12.374 2.011 0.541 0.585 0.889 0.667 CA 1.381 10 residues pruned to eliminate duplicates W: 9 6.842 1.971 0.308 0.389 0.875 0.500 CB 1.207 X: 41 23.698 2.129 0.404 0.687 0.900 0.450 CA 1.174 36 residues pruned to eliminate duplicates Y: 6 4.917 2.140 0.117 0.323 0.800 0.600 CA 1.397 6 residues pruned to eliminate duplicates Z: 19 14.991 2.070 0.593 0.873 0.778 0.556 CA 1.004 19 residues pruned to eliminate duplicates Z: 20 11.246 2.151 0.358 0.879 0.842 0.632 CA 0.761 20 residues pruned to eliminate duplicates Z: 12 9.166 1.935 0.246 0.584 0.818 0.727 CA 1.292 12 residues pruned to eliminate duplicates Z: 46 30.302 2.162 0.549 0.668 0.933 0.400 CA 1.237 46 residues pruned to eliminate duplicates Z: 35 20.233 2.157 0.185 0.408 1.000 0.588 CA 1.494 26 residues pruned to eliminate duplicates Z: 22 12.320 2.157 0.202 0.245 0.952 0.429 CA 1.461 21 residues pruned to eliminate duplicates Z: 14 7.006 1.775 0.262 0.321 0.923 0.231 CA 1.145 14 residues pruned to eliminate duplicates Z: 23 13.356 2.021 0.407 0.889 0.909 0.455 CA 0.793 23 residues pruned to eliminate duplicates Z: 19 17.200 2.055 0.482 0.572 0.889 0.778 CA 1.398 19 residues pruned to eliminate duplicates Z: 31 19.236 2.137 0.283 0.440 0.933 0.700 CA 1.460 31 residues pruned to eliminate duplicates Z: 23 17.574 2.123 0.553 0.887 0.909 0.455 CA 0.901 23 residues pruned to eliminate duplicates Z: 10 11.454 2.129 0.338 0.530 1.000 0.667 CA 1.301 10 residues pruned to eliminate duplicates Z: 10 3.014 1.845 0.155 0.286 0.778 0.444 CB 0.771 10 residues pruned to eliminate duplicates Z: 20 10.309 2.063 0.266 0.871 0.947 0.526 CA 0.697 20 residues pruned to eliminate duplicates Z: 10 10.935 2.268 0.312 0.471 0.889 0.556 CB 1.420 10 residues pruned to eliminate duplicates Z: 9 7.721 2.107 0.395 0.868 0.875 0.875 CA 0.776 9 residues pruned to eliminate duplicates Z: 7 3.721 1.906 -0.169 0.346 1.000 0.500 CA 1.133 7 residues pruned to eliminate duplicates Z: 21 16.024 2.128 0.623 0.912 0.900 0.650 CA 0.816 21 residues pruned to eliminate duplicates Z: 35 18.274 2.175 0.314 0.342 0.912 0.529 CA 1.429 34 residues pruned to eliminate duplicates Z: 18 10.780 2.095 0.388 0.897 0.882 0.471 CA 0.729 18 residues pruned to eliminate duplicates Z: 8 10.891 1.754 0.531 0.871 1.000 0.857 CA 1.118 7 residues pruned to eliminate duplicates Z: 25 22.869 2.148 0.631 0.903 0.875 0.583 CA 1.085 25 residues pruned to eliminate duplicates Z: 36 13.191 2.133 0.113 0.296 0.886 0.486 CA 1.332 36 residues pruned to eliminate duplicates Z: 46 26.524 2.062 0.504 0.688 0.889 0.444 CA 1.207 46 residues pruned to eliminate duplicates Z: 7 5.452 2.001 -0.239 0.689 1.000 0.333 CB 1.230 6 residues pruned to eliminate duplicates Z: 10 8.541 1.950 0.453 0.620 0.778 0.556 CA 1.154 10 residues pruned to eliminate duplicates Z: 33 17.893 2.192 0.333 0.512 0.844 0.625 CA 1.268 33 residues pruned to eliminate duplicates Z: 6 6.973 1.828 0.335 0.782 0.800 0.600 N 1.246 Z: 7 4.215 1.774 -0.130 0.625 0.833 0.333 CA 1.189 Z: 6 14.262 1.983 0.721 0.824 1.000 1.000 CB 1.411 6 residues pruned to eliminate duplicates Z: 6 4.951 1.311 0.762 0.777 0.800 0.400 CA 0.938 Z: 7 6.089 1.728 0.231 0.499 1.000 0.833 CB 1.170 Z: 13 8.543 2.031 0.322 0.734 0.667 0.500 CA 1.116 13 residues pruned to eliminate duplicates Z: 8 3.715 1.439 0.784 0.383 0.857 0.571 CB 0.722 Z: 35 17.528 2.174 0.170 0.387 0.882 0.471 CA 1.509 35 residues pruned to eliminate duplicates Z: 6 6.417 1.936 -0.010 0.648 1.000 1.000 CA 1.305 6 residues pruned to eliminate duplicates Z: 42 18.169 2.062 0.336 0.624 0.805 0.463 CA 1.139 42 residues pruned to eliminate duplicates Z: 25 14.725 2.038 0.477 0.886 0.792 0.333 CA 0.910 25 residues pruned to eliminate duplicates Z: 12 8.264 1.669 0.379 0.538 0.818 0.364 C 1.274 10 residues pruned to eliminate duplicates Z: 16 9.178 1.971 0.137 0.407 0.933 0.533 CA 1.249 16 residues pruned to eliminate duplicates Z: 12 11.304 2.198 0.047 0.572 1.000 0.636 CA 1.381 12 residues pruned to eliminate duplicates Z: 31 13.218 1.937 0.418 0.364 0.800 0.500 CA 1.272 31 residues pruned to eliminate duplicates 7 1.481 1.240 -0.007 0.394 1.000 0.667 CB 0.549 ? Z: 25 13.612 1.947 0.286 0.848 0.833 0.625 CA 0.988 25 residues pruned to eliminate duplicates Z: 12 11.274 1.904 0.375 0.595 1.000 0.727 CA 1.186 12 residues pruned to eliminate duplicates Z: 14 10.788 1.859 0.340 0.623 0.846 0.462 CA 1.263 14 residues pruned to eliminate duplicates 7 1.722 1.047 0.116 0.352 0.833 0.500 CA 0.847 ? 6 1.463 1.381 0.393 0.234 0.800 0.400 CA 0.580 ? Z: 13 9.559 2.001 0.359 0.505 1.000 0.667 CA 1.010 13 residues pruned to eliminate duplicates Z: 9 6.427 1.600 0.426 0.429 0.875 0.250 O 1.226 9 residues pruned to eliminate duplicates Z: 16 11.580 2.118 0.242 0.382 0.933 0.600 CA 1.381 16 residues pruned to eliminate duplicates Z: 9 6.769 1.861 0.262 0.576 0.875 0.625 CB 1.083 9 residues pruned to eliminate duplicates Z: 16 9.914 2.011 0.074 0.844 0.933 0.733 CA 0.945 16 residues pruned to eliminate duplicates Z: 21 18.814 2.217 0.418 0.590 0.900 0.800 CA 1.364 21 residues pruned to eliminate duplicates Z: 16 14.451 2.096 0.247 0.591 0.933 0.533 CA 1.402 16 residues pruned to eliminate duplicates Z: 25 12.290 2.128 0.235 0.405 0.875 0.375 CA 1.205 25 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.509 1.675 0.292 0.285 1.000 0.200 CA 1.187 5 residues pruned to eliminate duplicates Z: 10 7.496 1.776 0.238 0.479 0.889 0.333 CA 1.306 11 residues pruned to eliminate duplicates Z: 6 3.284 1.479 0.359 0.562 0.800 0.600 CA 0.860 6 residues pruned to eliminate duplicates Z: 10 9.056 1.961 0.184 0.487 1.000 0.444 CA 1.316 11 residues pruned to eliminate duplicates Z: 7 5.663 1.558 0.434 0.749 1.000 0.500 CA 0.828 7 residues pruned to eliminate duplicates Z: 11 8.642 1.785 0.214 0.548 0.900 0.400 CA 1.337 11 residues pruned to eliminate duplicates Z: 13 11.646 1.821 0.554 0.509 0.833 0.583 CB 1.414 13 residues pruned to eliminate duplicates Z: 36 19.922 2.189 0.351 0.485 0.857 0.457 CA 1.348 36 residues pruned to eliminate duplicates Z: 22 13.904 2.159 0.204 0.474 0.952 0.571 CA 1.259 22 residues pruned to eliminate duplicates Z: 8 4.088 1.669 0.909 0.402 0.714 0.571 CA 0.753 8 residues pruned to eliminate duplicates Z: 33 18.556 2.190 0.251 0.529 0.875 0.594 CA 1.330 33 residues pruned to eliminate duplicates Z: 35 21.801 2.267 0.345 0.506 0.882 0.559 CA 1.381 35 residues pruned to eliminate duplicates Z: 35 17.355 2.177 0.168 0.474 0.824 0.441 CA 1.458 35 residues pruned to eliminate duplicates Z: 36 18.109 2.217 0.249 0.458 0.857 0.514 CA 1.346 36 residues pruned to eliminate duplicates Z: 26 18.092 2.283 0.348 0.465 0.880 0.480 CA 1.386 26 residues pruned to eliminate duplicates Z: 34 18.603 2.210 0.415 0.468 0.848 0.515 CA 1.261 34 residues pruned to eliminate duplicates Z: 22 21.482 2.263 0.405 0.533 1.000 0.667 CA 1.428 25 residues pruned to eliminate duplicates Z: 6 4.624 1.467 1.240 0.393 1.000 0.400 CA 0.705 6 residues pruned to eliminate duplicates Z: 26 18.499 2.251 0.510 0.452 0.920 0.560 CA 1.243 26 residues pruned to eliminate duplicates Z: 25 15.447 2.145 0.344 0.449 0.917 0.417 CA 1.258 25 residues pruned to eliminate duplicates Z: 33 20.192 2.205 0.229 0.510 0.938 0.562 CA 1.392 33 residues pruned to eliminate duplicates Z: 24 15.276 2.230 0.358 0.467 0.826 0.522 CA 1.317 24 residues pruned to eliminate duplicates Z: 21 21.277 2.341 0.388 0.554 0.950 0.600 CA 1.462 22 residues pruned to eliminate duplicates Z: 6 4.190 1.980 0.051 0.301 1.000 0.400 CA 1.125 6 residues pruned to eliminate duplicates Z: 15 12.760 2.191 0.311 0.453 0.929 0.643 CA 1.342 15 residues pruned to eliminate duplicates Z: 33 19.438 2.225 0.249 0.387 0.969 0.562 CA 1.440 21 residues pruned to eliminate duplicates Z: 8 3.072 1.569 0.204 0.339 0.571 0.571 CB 1.282 8 residues pruned to eliminate duplicates Z: 31 16.798 2.151 0.258 0.337 0.867 0.533 CA 1.561 31 residues pruned to eliminate duplicates Z: 36 17.922 2.140 0.184 0.411 0.943 0.486 CA 1.392 36 residues pruned to eliminate duplicates Z: 34 18.333 2.206 0.283 0.370 0.909 0.455 CA 1.426 34 residues pruned to eliminate duplicates Z: 35 14.653 2.113 0.128 0.377 0.882 0.559 CA 1.363 35 residues pruned to eliminate duplicates Z: 34 15.171 2.179 0.167 0.374 0.909 0.455 CA 1.307 34 residues pruned to eliminate duplicates Z: 36 16.885 2.163 0.169 0.350 0.971 0.457 CA 1.366 20 residues pruned to eliminate duplicates Z: 9 7.472 1.725 0.175 0.618 1.000 0.500 CA 1.165 10 residues pruned to eliminate duplicates Z: 6 9.922 1.964 0.645 0.589 1.000 0.200 N 1.261 6 residues pruned to eliminate duplicates Z: 36 28.059 2.189 0.476 0.725 0.943 0.429 CA 1.271 34 residues pruned to eliminate duplicates Z: 32 22.869 2.103 0.489 0.797 0.968 0.419 CA 1.045 32 residues pruned to eliminate duplicates Z: 13 12.347 2.187 0.421 0.347 0.833 0.250 CA 1.626 13 residues pruned to eliminate duplicates Z: 54 29.863 2.171 0.364 0.641 0.925 0.491 CA 1.313 56 residues pruned to eliminate duplicates Z: 20 18.422 2.112 0.627 0.884 0.947 0.368 CA 0.938 20 residues pruned to eliminate duplicates Z: 11 9.082 1.986 0.612 0.639 0.800 0.500 CA 0.984 11 residues pruned to eliminate duplicates Z: 23 15.155 2.046 0.520 0.515 0.818 0.409 CA 1.251 20 residues pruned to eliminate duplicates Z: 21 19.303 2.142 0.456 0.875 0.950 0.500 CA 1.060 21 residues pruned to eliminate duplicates Z: 23 17.846 2.114 0.490 0.865 0.955 0.545 CA 0.927 23 residues pruned to eliminate duplicates Z: 35 23.203 2.141 0.533 0.723 0.824 0.471 CA 1.204 35 residues pruned to eliminate duplicates Z: 41 22.343 2.125 0.431 0.630 0.900 0.500 CA 1.142 41 residues pruned to eliminate duplicates Z: 37 23.525 2.118 0.599 0.681 0.833 0.333 CA 1.177 37 residues pruned to eliminate duplicates Z: 35 26.334 2.227 0.443 0.702 0.971 0.441 CA 1.205 37 residues pruned to eliminate duplicates Z: 18 20.208 2.237 0.720 0.905 0.941 0.412 CA 0.963 18 residues pruned to eliminate duplicates Z: 48 27.645 2.086 0.367 0.683 0.936 0.468 CA 1.277 48 residues pruned to eliminate duplicates Z: 20 20.186 2.208 0.650 0.876 0.947 0.316 CA 0.975 20 residues pruned to eliminate duplicates Z: 41 22.658 2.140 0.401 0.655 0.925 0.550 CA 1.118 41 residues pruned to eliminate duplicates Z: 19 17.651 2.135 0.476 0.837 0.944 0.389 CA 1.045 19 residues pruned to eliminate duplicates Z: 53 28.397 2.113 0.494 0.602 0.904 0.462 CA 1.252 53 residues pruned to eliminate duplicates Z: 34 23.559 2.159 0.586 0.718 0.909 0.364 CA 1.082 34 residues pruned to eliminate duplicates Z: 36 25.337 2.137 0.616 0.681 0.857 0.400 CA 1.225 36 residues pruned to eliminate duplicates Z: 37 18.974 2.100 0.447 0.728 0.778 0.500 CA 1.090 37 residues pruned to eliminate duplicates Z: 40 29.352 2.164 0.536 0.698 0.974 0.590 CA 1.211 40 residues pruned to eliminate duplicates Z: 39 26.600 2.166 0.536 0.666 0.895 0.421 CA 1.244 39 residues pruned to eliminate duplicates Z: 21 17.260 2.124 0.727 0.837 0.700 0.350 CA 1.125 21 residues pruned to eliminate duplicates Z: 56 31.942 2.142 0.487 0.607 0.909 0.345 CA 1.344 56 residues pruned to eliminate duplicates Z: 28 17.928 2.059 0.503 0.875 0.815 0.259 CA 0.995 28 residues pruned to eliminate duplicates Z: 42 26.016 2.143 0.453 0.667 0.829 0.415 CA 1.349 42 residues pruned to eliminate duplicates Z: 44 23.473 2.090 0.543 0.655 0.814 0.465 CA 1.181 44 residues pruned to eliminate duplicates Z: 41 24.703 2.138 0.535 0.651 0.875 0.450 CA 1.181 41 residues pruned to eliminate duplicates Z: 38 21.577 2.070 0.478 0.568 0.811 0.432 CA 1.338 38 residues pruned to eliminate duplicates Z: 31 18.023 2.097 0.419 0.590 0.767 0.433 CA 1.323 31 residues pruned to eliminate duplicates Z: 40 20.631 2.088 0.398 0.604 0.769 0.333 CA 1.332 40 residues pruned to eliminate duplicates Z: 41 19.643 2.067 0.332 0.590 0.850 0.525 CA 1.218 41 residues pruned to eliminate duplicates Z: 45 21.394 2.100 0.351 0.591 0.909 0.432 CA 1.146 44 residues pruned to eliminate duplicates Z: 7 5.400 1.981 0.385 0.490 0.667 0.333 CA 1.218 7 residues pruned to eliminate duplicates Z: 37 15.965 1.984 0.339 0.539 0.778 0.500 CA 1.239 37 residues pruned to eliminate duplicates Z: 43 22.885 2.060 0.470 0.586 0.857 0.405 CA 1.252 43 residues pruned to eliminate duplicates Z: 23 14.979 2.064 0.231 0.429 0.909 0.500 CB 1.488 23 residues pruned to eliminate duplicates Z: 40 30.783 2.194 0.590 0.671 0.923 0.487 CA 1.307 43 residues pruned to eliminate duplicates Z: 8 7.032 2.125 0.278 0.434 0.714 0.714 CB 1.467 8 residues pruned to eliminate duplicates Z: 11 5.688 2.157 0.199 0.444 0.600 0.400 CA 1.229 11 residues pruned to eliminate duplicates Z: 9 9.439 1.986 0.458 0.435 0.875 0.500 CA 1.409 9 residues pruned to eliminate duplicates Z: 9 7.704 1.967 0.629 0.401 0.750 0.625 CB 1.257 9 residues pruned to eliminate duplicates Z: 8 6.724 1.925 0.512 0.425 0.714 0.429 CB 1.322 7 residues pruned to eliminate duplicates 132 residues left after pruning, divided into chains as follows: A: 12 B: 31 C: 34 D: 55 CC for partial structure against native data = 13.80 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.628, Connect. = 0.729 for dens.mod. cycle 1 = 0.300, Contrast = 0.671, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.782, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.797, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.803, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.806, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.808, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.809, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.809, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.809, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1505 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 178 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 12.207 1.845 0.831 0.435 0.769 0.462 N 1.394 B: 33 16.364 2.116 0.258 0.395 0.812 0.469 CA 1.495 14 residues pruned to eliminate duplicates C: 7 10.018 1.849 0.742 0.730 0.833 0.500 CB 1.239 D: 31 13.820 2.171 0.182 0.298 0.900 0.333 CA 1.369 E: 6 10.310 1.936 0.677 0.772 1.000 0.600 CB 1.116 7 residues pruned to eliminate duplicates F: 11 5.176 1.913 0.534 0.190 0.600 0.400 N 1.349 11 residues pruned to eliminate duplicates G: 11 14.083 2.243 0.361 0.499 1.000 0.700 CB 1.461 11 residues pruned to eliminate duplicates H: 26 21.547 2.080 0.531 0.883 0.960 0.720 CA 1.019 I: 10 12.537 2.117 0.360 0.590 0.889 0.556 CA 1.499 11 residues pruned to eliminate duplicates J: 31 23.411 2.296 0.355 0.513 0.900 0.533 CA 1.507 32 residues pruned to eliminate duplicates K: 30 16.342 2.125 0.366 0.403 0.931 0.448 CA 1.243 29 residues pruned to eliminate duplicates L: 15 8.634 2.016 0.234 0.435 0.929 0.643 CA 1.069 15 residues pruned to eliminate duplicates M: 6 12.218 2.033 0.646 0.773 1.000 0.800 CA 1.283 6 residues pruned to eliminate duplicates N: 16 10.857 2.056 0.294 0.331 0.933 0.400 CA 1.358 16 residues pruned to eliminate duplicates O: 25 18.916 2.118 0.545 0.882 0.875 0.542 CA 0.975 25 residues pruned to eliminate duplicates P: 12 13.058 2.048 0.248 0.505 1.000 0.455 CA 1.532 11 residues pruned to eliminate duplicates Q: 23 15.031 2.048 0.651 0.896 0.909 0.636 CA 0.747 23 residues pruned to eliminate duplicates R: 17 9.035 2.084 0.094 0.440 0.875 0.688 CB 1.204 17 residues pruned to eliminate duplicates S: 7 4.790 1.814 0.034 0.340 1.000 0.500 CB 1.241 T: 7 7.013 1.813 0.063 0.696 1.000 0.333 CB 1.241 6 residues pruned to eliminate duplicates U: 19 14.730 2.112 0.531 0.876 0.833 0.611 CA 0.936 19 residues pruned to eliminate duplicates V: 24 19.776 2.064 0.841 0.873 0.870 0.435 CA 0.909 24 residues pruned to eliminate duplicates W: 8 7.957 1.978 -0.065 0.705 0.857 0.857 CB 1.574 X: 22 13.229 2.097 0.290 0.888 0.952 0.524 CA 0.807 22 residues pruned to eliminate duplicates Y: 9 15.111 2.155 0.385 0.620 1.000 0.750 CA 1.598 9 residues pruned to eliminate duplicates Z: 11 10.662 1.991 0.336 0.613 0.800 0.700 CA 1.424 11 residues pruned to eliminate duplicates Z: 6 2.487 1.907 -0.236 0.297 0.800 0.600 N 1.198 Z: 24 12.818 2.044 0.396 0.467 0.870 0.522 CA 1.114 24 residues pruned to eliminate duplicates Z: 34 17.235 2.163 0.256 0.408 0.909 0.545 CA 1.337 31 residues pruned to eliminate duplicates Z: 25 21.300 2.067 0.478 0.883 0.958 0.458 CA 1.074 25 residues pruned to eliminate duplicates Z: 37 23.474 2.112 0.488 0.697 0.861 0.389 CA 1.208 20 residues pruned to eliminate duplicates Z: 21 12.202 2.162 0.148 0.321 0.950 0.600 CA 1.410 19 residues pruned to eliminate duplicates Z: 6 6.708 1.731 0.466 0.844 0.800 0.800 N 1.100 Z: 20 18.438 2.112 0.574 0.923 0.947 0.526 CA 0.944 20 residues pruned to eliminate duplicates Z: 46 22.066 2.126 0.435 0.651 0.800 0.489 CA 1.170 49 residues pruned to eliminate duplicates Z: 7 3.980 1.802 -0.050 0.649 0.833 0.667 CB 0.990 Z: 33 18.153 2.179 0.341 0.526 0.844 0.594 CA 1.268 33 residues pruned to eliminate duplicates Z: 6 6.507 1.774 0.561 0.702 0.800 0.800 CA 1.093 Z: 11 14.284 2.189 0.453 0.455 1.000 0.500 CA 1.487 10 residues pruned to eliminate duplicates Z: 41 21.672 2.068 0.314 0.629 0.875 0.500 CA 1.277 41 residues pruned to eliminate duplicates Z: 8 3.436 1.859 -0.130 0.454 0.714 0.429 CA 1.179 8 residues pruned to eliminate duplicates Z: 6 8.753 1.885 0.641 0.757 1.000 0.800 CA 1.006 6 residues pruned to eliminate duplicates Z: 24 22.111 2.092 0.476 0.836 0.913 0.652 CA 1.224 24 residues pruned to eliminate duplicates Z: 29 20.065 2.061 0.321 0.846 1.000 0.679 CA 1.035 29 residues pruned to eliminate duplicates Z: 47 24.435 2.099 0.406 0.679 0.848 0.478 CA 1.221 46 residues pruned to eliminate duplicates Z: 21 15.033 2.160 0.246 0.419 0.900 0.400 CA 1.510 8 residues pruned to eliminate duplicates Z: 10 5.474 1.815 0.004 0.542 0.778 0.556 CA 1.236 4 residues pruned to eliminate duplicates Z: 26 20.178 2.112 0.597 0.781 0.760 0.280 CA 1.229 26 residues pruned to eliminate duplicates Z: 11 10.777 1.895 0.319 0.703 1.000 0.900 CA 1.133 11 residues pruned to eliminate duplicates Z: 15 14.754 2.198 0.424 0.415 0.929 0.500 CA 1.482 15 residues pruned to eliminate duplicates Z: 11 2.910 1.694 0.064 0.277 0.700 0.200 CA 0.939 11 residues pruned to eliminate duplicates Z: 11 4.977 1.638 0.310 0.404 0.700 0.500 CA 1.159 6 residues pruned to eliminate duplicates Z: 41 23.032 2.113 0.419 0.628 0.925 0.500 CA 1.164 41 residues pruned to eliminate duplicates Z: 30 21.267 2.064 0.406 0.813 0.931 0.345 CA 1.113 30 residues pruned to eliminate duplicates Z: 18 13.787 2.212 0.338 0.409 0.882 0.647 CA 1.408 18 residues pruned to eliminate duplicates Z: 14 10.346 1.808 0.555 0.806 0.846 0.538 N 0.924 14 residues pruned to eliminate duplicates Z: 23 13.625 2.052 0.433 0.842 0.909 0.545 CA 0.810 23 residues pruned to eliminate duplicates Z: 8 4.950 1.781 0.087 0.408 0.857 0.571 CB 1.241 8 residues pruned to eliminate duplicates Z: 9 7.408 1.871 -0.066 0.749 1.000 0.625 CB 1.200 10 residues pruned to eliminate duplicates Z: 10 7.162 1.744 0.161 0.667 0.889 0.778 N 1.136 Z: 28 11.950 1.972 0.357 0.491 0.815 0.630 CA 1.064 28 residues pruned to eliminate duplicates Z: 7 5.716 1.601 0.280 0.449 1.000 0.667 N 1.201 7 residues pruned to eliminate duplicates Z: 34 14.020 2.186 0.079 0.333 0.848 0.455 CA 1.463 34 residues pruned to eliminate duplicates Z: 22 20.530 2.147 0.696 0.915 0.952 0.429 CA 0.913 22 residues pruned to eliminate duplicates Z: 42 15.558 2.096 0.280 0.356 0.878 0.488 CA 1.205 37 residues pruned to eliminate duplicates Z: 20 11.549 2.005 0.069 0.541 0.842 0.526 CA 1.410 20 residues pruned to eliminate duplicates Z: 6 3.861 1.647 0.465 0.533 1.000 0.600 N 0.693 Z: 15 11.552 1.938 0.716 0.774 0.714 0.357 CA 1.020 15 residues pruned to eliminate duplicates Z: 16 10.353 2.090 0.045 0.548 0.867 0.333 CA 1.348 16 residues pruned to eliminate duplicates Z: 20 11.080 1.999 0.299 0.413 0.895 0.579 CA 1.198 20 residues pruned to eliminate duplicates Z: 11 6.900 2.123 0.710 0.888 0.700 0.400 CA 0.618 11 residues pruned to eliminate duplicates Z: 7 5.312 1.729 0.126 0.395 1.000 0.667 CB 1.244 7 residues pruned to eliminate duplicates Z: 7 2.366 1.424 0.180 0.250 0.833 0.333 CB 0.919 Z: 20 16.950 2.169 0.175 0.519 0.947 0.474 CA 1.581 20 residues pruned to eliminate duplicates Z: 16 14.174 2.173 0.188 0.571 0.933 0.333 CA 1.419 16 residues pruned to eliminate duplicates Z: 24 15.933 2.083 0.451 0.895 0.957 0.609 CA 0.824 24 residues pruned to eliminate duplicates Z: 23 11.030 2.157 0.150 0.399 0.864 0.500 CA 1.221 23 residues pruned to eliminate duplicates Z: 8 5.515 1.726 0.195 0.431 0.857 0.714 CA 1.266 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 6.068 1.736 0.032 0.648 0.889 0.667 CB 1.106 10 residues pruned to eliminate duplicates Z: 16 8.020 1.698 0.240 0.465 0.867 0.533 CA 1.176 16 residues pruned to eliminate duplicates Z: 6 2.992 1.532 -0.121 0.762 0.800 0.800 CA 0.984 6 residues pruned to eliminate duplicates Z: 12 9.207 1.904 0.295 0.573 0.909 0.545 CA 1.154 12 residues pruned to eliminate duplicates Z: 11 8.856 1.838 0.294 0.552 1.000 0.400 CA 1.120 11 residues pruned to eliminate duplicates Z: 6 10.610 1.711 0.754 0.836 1.000 0.600 CA 1.184 6 residues pruned to eliminate duplicates Z: 6 6.252 1.480 0.644 0.611 1.000 0.400 N 1.035 6 residues pruned to eliminate duplicates Z: 9 14.280 2.213 0.423 0.631 0.875 0.625 CA 1.621 9 residues pruned to eliminate duplicates Z: 13 6.890 1.761 0.248 0.354 0.917 0.333 CA 1.156 13 residues pruned to eliminate duplicates Z: 15 15.461 2.112 0.496 0.577 0.857 0.571 CA 1.418 15 residues pruned to eliminate duplicates Z: 7 5.804 1.523 1.122 0.529 0.833 0.667 N 0.855 7 residues pruned to eliminate duplicates Z: 31 24.519 2.233 0.321 0.529 0.967 0.467 CA 1.525 33 residues pruned to eliminate duplicates Z: 6 2.520 1.783 0.523 0.258 0.800 0.400 CA 0.684 6 residues pruned to eliminate duplicates Z: 34 20.596 2.147 0.298 0.521 0.909 0.545 CA 1.386 34 residues pruned to eliminate duplicates Z: 33 23.783 2.199 0.489 0.476 0.938 0.469 CA 1.404 31 residues pruned to eliminate duplicates Z: 6 4.370 1.703 0.439 0.370 0.800 0.600 CA 1.146 6 residues pruned to eliminate duplicates Z: 22 16.172 2.127 0.478 0.480 0.952 0.524 CA 1.203 22 residues pruned to eliminate duplicates Z: 33 23.128 2.210 0.341 0.528 0.906 0.500 CA 1.480 33 residues pruned to eliminate duplicates Z: 33 23.487 2.179 0.359 0.519 0.938 0.500 CA 1.468 33 residues pruned to eliminate duplicates Z: 7 5.120 1.655 0.353 0.373 1.000 1.000 CA 1.070 7 residues pruned to eliminate duplicates Z: 32 22.882 2.232 0.341 0.538 0.935 0.516 CA 1.415 32 residues pruned to eliminate duplicates Z: 6 5.202 1.559 0.729 0.403 0.800 0.600 CA 1.195 Z: 6 4.021 2.016 -0.071 0.277 0.800 0.600 CA 1.543 6 residues pruned to eliminate duplicates Z: 33 18.002 2.215 0.227 0.445 0.969 0.594 CA 1.279 16 residues pruned to eliminate duplicates Z: 6 3.876 1.703 0.035 0.321 1.000 1.000 N 1.198 6 residues pruned to eliminate duplicates Z: 31 17.976 2.172 0.329 0.373 0.900 0.500 CA 1.446 31 residues pruned to eliminate duplicates Z: 35 17.244 2.197 0.231 0.397 0.882 0.529 CA 1.382 20 residues pruned to eliminate duplicates 6 1.162 1.164 0.086 0.323 1.000 0.400 C 0.499 ? Z: 6 4.046 1.628 0.544 0.353 1.000 0.400 CA 0.844 Z: 6 3.602 1.388 0.526 0.330 1.000 0.400 CA 0.917 5 residues pruned to eliminate duplicates Z: 8 10.693 1.825 0.482 0.465 1.000 0.857 CA 1.549 7 residues pruned to eliminate duplicates Z: 6 5.541 1.949 0.376 0.351 0.800 0.200 CB 1.357 5 residues pruned to eliminate duplicates Z: 28 21.686 2.063 0.504 0.819 0.963 0.519 CA 1.059 28 residues pruned to eliminate duplicates Z: 13 11.179 2.260 0.306 0.315 0.833 0.250 CA 1.609 14 residues pruned to eliminate duplicates Z: 24 22.389 2.127 0.575 0.917 0.957 0.435 CA 1.028 24 residues pruned to eliminate duplicates Z: 19 13.014 2.165 0.289 0.461 0.889 0.333 CA 1.287 19 residues pruned to eliminate duplicates Z: 42 23.853 2.135 0.438 0.647 0.829 0.488 CA 1.276 42 residues pruned to eliminate duplicates Z: 24 14.233 2.085 0.361 0.453 0.870 0.435 CA 1.262 24 residues pruned to eliminate duplicates Z: 37 28.612 2.167 0.562 0.691 0.944 0.333 CA 1.252 37 residues pruned to eliminate duplicates Z: 24 21.548 2.059 0.852 0.906 0.913 0.391 CA 0.918 24 residues pruned to eliminate duplicates Z: 20 18.162 2.217 0.504 0.899 0.895 0.368 CA 0.998 20 residues pruned to eliminate duplicates Z: 44 25.359 2.089 0.345 0.662 0.953 0.442 CA 1.242 41 residues pruned to eliminate duplicates Z: 26 17.712 2.082 0.354 0.861 0.960 0.400 CA 0.962 26 residues pruned to eliminate duplicates Z: 37 19.369 2.073 0.422 0.669 0.944 0.528 CA 0.992 37 residues pruned to eliminate duplicates Z: 36 24.105 2.167 0.420 0.695 0.943 0.343 CA 1.175 36 residues pruned to eliminate duplicates Z: 21 16.868 2.126 0.614 0.867 0.900 0.550 CA 0.893 21 residues pruned to eliminate duplicates Z: 27 22.824 2.129 0.499 0.741 0.923 0.538 CA 1.225 27 residues pruned to eliminate duplicates Z: 30 23.495 2.177 0.507 0.733 0.931 0.552 CA 1.159 30 residues pruned to eliminate duplicates Z: 26 24.455 2.121 0.482 0.809 0.960 0.640 CA 1.238 26 residues pruned to eliminate duplicates Z: 42 23.313 2.157 0.324 0.687 0.902 0.585 CA 1.190 42 residues pruned to eliminate duplicates Z: 41 22.373 2.159 0.329 0.668 0.950 0.475 CA 1.111 41 residues pruned to eliminate duplicates Z: 30 22.431 2.180 0.407 0.765 0.966 0.483 CA 1.113 30 residues pruned to eliminate duplicates Z: 30 20.446 2.139 0.417 0.742 0.897 0.552 CA 1.125 30 residues pruned to eliminate duplicates Z: 47 25.390 2.118 0.423 0.658 0.891 0.543 CA 1.203 47 residues pruned to eliminate duplicates Z: 41 23.542 2.130 0.503 0.674 0.850 0.500 CA 1.165 41 residues pruned to eliminate duplicates Z: 39 25.106 2.173 0.464 0.684 0.868 0.474 CA 1.245 39 residues pruned to eliminate duplicates Z: 56 28.212 2.146 0.440 0.587 0.836 0.400 CA 1.353 56 residues pruned to eliminate duplicates Z: 40 28.801 2.188 0.501 0.685 0.923 0.487 CA 1.284 44 residues pruned to eliminate duplicates Z: 6 4.612 1.840 0.113 0.318 1.000 0.600 CA 1.231 6 residues pruned to eliminate duplicates Z: 41 23.968 2.149 0.530 0.622 0.850 0.425 CA 1.209 41 residues pruned to eliminate duplicates Z: 16 11.782 2.069 0.125 0.469 0.933 0.533 CA 1.446 16 residues pruned to eliminate duplicates Z: 41 27.662 2.165 0.504 0.650 0.925 0.500 CA 1.263 41 residues pruned to eliminate duplicates Z: 40 23.505 2.113 0.482 0.618 0.872 0.436 CA 1.233 40 residues pruned to eliminate duplicates Z: 42 20.373 2.115 0.484 0.612 0.756 0.439 CA 1.206 42 residues pruned to eliminate duplicates Z: 40 22.693 2.196 0.383 0.652 0.897 0.538 CA 1.157 40 residues pruned to eliminate duplicates Z: 53 28.701 2.192 0.406 0.594 0.904 0.423 CA 1.306 53 residues pruned to eliminate duplicates Z: 35 19.580 2.092 0.405 0.627 0.824 0.441 CA 1.231 35 residues pruned to eliminate duplicates Z: 43 20.870 2.075 0.473 0.640 0.786 0.262 CA 1.176 43 residues pruned to eliminate duplicates Z: 55 27.778 2.133 0.451 0.568 0.889 0.407 CA 1.287 55 residues pruned to eliminate duplicates Z: 13 12.432 2.135 0.383 0.471 0.833 0.500 CA 1.502 11 residues pruned to eliminate duplicates Z: 7 9.497 2.318 0.321 0.447 0.833 0.500 CA 1.604 9 residues pruned to eliminate duplicates Z: 8 6.364 2.093 0.088 0.493 0.714 0.429 CB 1.489 8 residues pruned to eliminate duplicates Z: 45 23.799 2.127 0.375 0.689 0.909 0.477 CA 1.135 45 residues pruned to eliminate duplicates Z: 12 6.691 1.838 0.229 0.346 0.909 0.636 CB 1.161 8 residues pruned to eliminate duplicates Z: 6 5.300 1.996 0.125 0.548 0.800 0.200 CA 1.258 6 residues pruned to eliminate duplicates 134 residues left after pruning, divided into chains as follows: A: 12 B: 33 C: 34 D: 55 CC for partial structure against native data = 14.29 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.624, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.669, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.783, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.797, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.803, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.806, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.808, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.809, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.809, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.809, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1528 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 178 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.878 1.995 0.190 0.790 1.000 0.600 CB 1.151 B: 11 8.640 1.989 0.337 0.556 0.700 0.500 CA 1.389 C: 35 22.077 2.101 0.439 0.505 0.912 0.559 CA 1.367 11 residues pruned to eliminate duplicates D: 14 11.155 2.229 0.192 0.480 0.846 0.692 CA 1.403 E: 18 17.056 2.079 0.470 0.867 1.000 0.706 CA 0.990 F: 25 19.704 2.159 0.477 0.894 0.917 0.708 CA 0.986 18 residues pruned to eliminate duplicates G: 11 7.338 1.866 0.291 0.531 0.800 0.400 CA 1.167 11 residues pruned to eliminate duplicates H: 33 18.528 2.163 0.277 0.476 0.875 0.469 CA 1.387 34 residues pruned to eliminate duplicates I: 25 15.478 2.205 0.144 0.373 0.875 0.542 CA 1.640 8 residues pruned to eliminate duplicates J: 16 15.179 2.024 0.656 0.493 0.800 0.600 CA 1.471 16 residues pruned to eliminate duplicates K: 30 17.078 2.144 0.263 0.388 0.931 0.517 CA 1.416 13 residues pruned to eliminate duplicates L: 18 14.963 2.138 0.630 0.890 0.824 0.647 CA 0.909 18 residues pruned to eliminate duplicates M: 42 23.129 2.089 0.480 0.671 0.878 0.537 CA 1.136 27 residues pruned to eliminate duplicates N: 10 12.086 1.974 0.407 0.590 1.000 0.556 CA 1.330 10 residues pruned to eliminate duplicates O: 35 15.965 2.074 0.298 0.375 0.912 0.471 CA 1.275 35 residues pruned to eliminate duplicates P: 24 15.193 2.133 0.236 0.477 0.913 0.435 CA 1.347 24 residues pruned to eliminate duplicates Q: 9 4.296 1.698 -0.122 0.355 0.875 0.625 CB 1.363 R: 20 21.270 2.117 0.750 0.899 1.000 0.684 CA 0.941 20 residues pruned to eliminate duplicates S: 23 17.696 2.194 0.523 0.864 0.818 0.409 CA 1.012 23 residues pruned to eliminate duplicates T: 33 18.723 2.132 0.183 0.497 0.938 0.594 CA 1.404 32 residues pruned to eliminate duplicates U: 20 15.202 2.103 0.704 0.907 0.895 0.474 CA 0.773 20 residues pruned to eliminate duplicates V: 18 14.990 2.127 0.336 0.472 0.941 0.471 CA 1.399 18 residues pruned to eliminate duplicates W: 19 14.190 2.134 0.508 0.897 0.944 0.556 CA 0.788 19 residues pruned to eliminate duplicates X: 29 21.787 2.105 0.520 0.739 0.893 0.571 CA 1.163 29 residues pruned to eliminate duplicates Y: 22 18.135 2.150 0.316 0.521 0.952 0.571 CA 1.439 22 residues pruned to eliminate duplicates Z: 6 5.217 1.745 -0.159 0.763 1.000 0.600 C 1.260 Z: 30 17.205 2.166 0.182 0.433 0.897 0.517 CA 1.491 12 residues pruned to eliminate duplicates Z: 6 3.184 1.476 0.496 0.412 1.000 0.400 CB 0.707 6 residues pruned to eliminate duplicates Z: 34 17.622 2.141 0.124 0.459 0.909 0.424 CA 1.463 34 residues pruned to eliminate duplicates Z: 28 9.972 2.006 0.038 0.367 0.815 0.556 CA 1.305 28 residues pruned to eliminate duplicates Z: 18 14.087 2.092 0.236 0.487 0.882 0.412 CA 1.518 18 residues pruned to eliminate duplicates Z: 9 4.770 1.767 0.372 0.213 0.875 0.250 CB 1.114 Z: 35 17.412 2.128 0.217 0.401 0.941 0.529 CA 1.360 35 residues pruned to eliminate duplicates Z: 9 10.740 2.010 0.550 0.603 0.875 0.625 CA 1.263 9 residues pruned to eliminate duplicates Z: 22 21.907 2.081 0.672 0.803 0.952 0.524 CA 1.107 22 residues pruned to eliminate duplicates Z: 19 17.577 2.021 0.789 0.824 0.944 0.444 CA 0.916 19 residues pruned to eliminate duplicates Z: 8 15.248 2.127 0.515 0.713 1.000 0.571 CB 1.475 8 residues pruned to eliminate duplicates Z: 49 26.324 2.117 0.504 0.620 0.854 0.479 CA 1.248 48 residues pruned to eliminate duplicates Z: 35 23.612 2.115 0.565 0.660 0.882 0.441 CA 1.195 35 residues pruned to eliminate duplicates Z: 11 10.113 2.010 0.354 0.659 1.000 0.700 CA 1.014 Z: 39 22.558 2.020 0.410 0.718 0.868 0.474 CA 1.215 39 residues pruned to eliminate duplicates Z: 16 8.556 1.996 0.211 0.481 0.933 0.400 CA 0.999 16 residues pruned to eliminate duplicates Z: 20 10.802 2.056 0.264 0.341 0.895 0.474 CA 1.267 20 residues pruned to eliminate duplicates Z: 33 19.714 2.145 0.361 0.528 0.875 0.594 CA 1.327 33 residues pruned to eliminate duplicates Z: 12 13.325 2.112 0.463 0.488 1.000 0.545 CA 1.317 21 residues pruned to eliminate duplicates Z: 9 7.382 1.713 0.154 0.507 1.000 0.375 N 1.311 4 residues pruned to eliminate duplicates Z: 26 15.000 2.077 0.308 0.506 0.880 0.640 CA 1.247 26 residues pruned to eliminate duplicates Z: 7 13.889 2.295 0.439 0.628 1.000 0.667 CA 1.523 7 residues pruned to eliminate duplicates Z: 7 6.698 1.790 0.042 0.675 1.000 0.667 N 1.248 7 residues pruned to eliminate duplicates Z: 7 4.825 1.368 0.786 0.621 0.833 0.333 CB 0.863 Z: 11 6.403 1.886 0.015 0.436 0.800 0.500 CB 1.412 11 residues pruned to eliminate duplicates Z: 26 11.954 1.973 0.340 0.357 0.920 0.480 CA 1.147 15 residues pruned to eliminate duplicates Z: 23 18.767 2.159 0.502 0.890 1.000 0.455 CA 0.887 23 residues pruned to eliminate duplicates Z: 9 3.005 1.542 0.176 0.260 0.750 0.375 O 1.028 Z: 24 16.980 2.014 0.788 0.785 0.783 0.478 CA 0.977 24 residues pruned to eliminate duplicates Z: 6 5.319 1.602 0.941 0.670 0.800 0.800 CA 0.818 Z: 6 2.457 1.367 0.435 0.491 0.800 0.400 C 0.706 Z: 10 6.807 1.658 0.257 0.632 0.778 0.667 CA 1.237 Z: 7 2.363 1.859 -0.054 0.217 0.667 0.333 CB 1.148 7 residues pruned to eliminate duplicates Z: 7 3.871 1.890 -0.036 0.820 0.833 0.500 CA 0.789 7 residues pruned to eliminate duplicates Z: 10 7.678 1.725 0.760 0.377 0.778 0.444 N 1.236 10 residues pruned to eliminate duplicates Z: 9 9.765 2.032 0.296 0.696 0.875 0.625 CB 1.253 9 residues pruned to eliminate duplicates Z: 6 2.899 1.750 -0.013 0.742 0.800 0.800 CA 0.755 Z: 6 4.521 1.314 0.397 0.527 1.000 0.800 CA 1.073 Z: 6 6.223 1.823 0.173 0.850 1.000 0.600 CA 0.964 6 residues pruned to eliminate duplicates Z: 7 6.182 2.006 -0.134 0.857 1.000 0.833 CB 1.071 7 residues pruned to eliminate duplicates Z: 20 19.247 2.113 0.561 0.908 0.947 0.474 CA 1.003 20 residues pruned to eliminate duplicates Z: 22 10.416 1.881 0.348 0.333 0.810 0.381 CB 1.329 22 residues pruned to eliminate duplicates Z: 18 10.744 1.817 0.502 0.430 0.882 0.412 CA 1.163 18 residues pruned to eliminate duplicates Z: 49 22.535 2.057 0.294 0.642 0.833 0.417 CA 1.284 49 residues pruned to eliminate duplicates Z: 14 9.158 1.883 0.199 0.459 0.846 0.308 CA 1.387 14 residues pruned to eliminate duplicates Z: 20 10.847 2.043 0.443 0.853 0.842 0.579 CA 0.741 20 residues pruned to eliminate duplicates Z: 15 10.531 1.999 0.285 0.432 1.000 0.643 CA 1.176 15 residues pruned to eliminate duplicates Z: 12 8.682 1.706 0.762 0.499 0.909 0.727 N 0.958 Z: 9 3.629 1.610 -0.127 0.304 0.875 0.375 CB 1.299 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 5.576 1.890 0.161 0.405 0.889 0.556 CA 1.053 8 residues pruned to eliminate duplicates Z: 7 4.908 1.665 0.154 0.828 0.833 0.833 CA 0.942 7 residues pruned to eliminate duplicates Z: 8 4.468 1.343 0.275 0.850 1.000 0.857 CA 0.731 8 residues pruned to eliminate duplicates Z: 6 4.260 1.533 0.357 0.768 1.000 0.600 CA 0.723 11 residues pruned to eliminate duplicates Z: 9 7.952 1.594 0.493 0.793 1.000 0.875 CA 0.913 9 residues pruned to eliminate duplicates Z: 9 5.382 1.568 0.317 0.742 0.875 0.625 CA 0.848 9 residues pruned to eliminate duplicates Z: 12 12.476 1.942 0.365 0.636 0.909 0.818 N 1.374 14 residues pruned to eliminate duplicates Z: 6 3.738 1.580 0.582 0.352 0.800 0.600 CA 0.981 6 residues pruned to eliminate duplicates Z: 32 24.325 2.152 0.361 0.517 0.968 0.548 CA 1.515 47 residues pruned to eliminate duplicates 6 0.998 1.503 0.336 0.299 0.800 0.000 CA 0.347 ? Z: 6 2.643 1.870 0.277 0.224 0.800 0.200 CA 0.855 6 residues pruned to eliminate duplicates Z: 15 13.767 2.071 0.332 0.584 0.929 0.714 CA 1.325 15 residues pruned to eliminate duplicates Z: 16 14.005 2.042 0.406 0.561 0.933 0.733 CA 1.272 16 residues pruned to eliminate duplicates Z: 22 16.292 2.200 0.370 0.513 0.905 0.476 CA 1.287 22 residues pruned to eliminate duplicates Z: 23 16.664 2.195 0.424 0.560 0.955 0.727 CA 1.123 23 residues pruned to eliminate duplicates Z: 22 17.362 2.146 0.415 0.458 0.952 0.619 CA 1.368 22 residues pruned to eliminate duplicates Z: 34 21.131 2.187 0.294 0.523 0.939 0.545 CA 1.352 34 residues pruned to eliminate duplicates Z: 14 8.868 2.055 0.444 0.384 0.923 0.385 CA 1.015 14 residues pruned to eliminate duplicates Z: 22 12.650 2.153 0.288 0.448 0.810 0.429 CA 1.298 22 residues pruned to eliminate duplicates Z: 35 21.245 2.138 0.444 0.474 0.882 0.500 CA 1.373 35 residues pruned to eliminate duplicates Z: 22 15.688 2.206 0.306 0.519 0.857 0.476 CA 1.360 22 residues pruned to eliminate duplicates Z: 25 14.616 2.152 0.246 0.455 0.917 0.458 CA 1.272 25 residues pruned to eliminate duplicates Z: 25 15.911 2.160 0.317 0.490 0.875 0.583 CA 1.318 25 residues pruned to eliminate duplicates Z: 31 20.096 2.197 0.382 0.471 0.833 0.367 CA 1.494 31 residues pruned to eliminate duplicates Z: 31 17.481 2.087 0.342 0.454 0.833 0.500 CA 1.434 31 residues pruned to eliminate duplicates Z: 14 11.275 2.039 0.413 0.425 0.846 0.462 CA 1.387 14 residues pruned to eliminate duplicates Z: 35 17.358 2.101 0.318 0.440 0.882 0.412 CA 1.296 35 residues pruned to eliminate duplicates Z: 16 15.383 2.254 0.322 0.452 1.000 0.400 CA 1.400 17 residues pruned to eliminate duplicates Z: 7 4.588 1.709 0.092 0.468 1.000 0.167 CA 1.037 7 residues pruned to eliminate duplicates Z: 13 12.625 2.076 0.445 0.387 0.917 0.167 CA 1.495 13 residues pruned to eliminate duplicates Z: 12 12.225 2.154 0.290 0.474 0.818 0.364 CA 1.665 12 residues pruned to eliminate duplicates Z: 13 15.839 2.235 0.340 0.475 1.000 0.500 CA 1.566 13 residues pruned to eliminate duplicates Z: 33 18.000 2.199 0.209 0.437 0.906 0.562 CA 1.409 33 residues pruned to eliminate duplicates Z: 7 6.370 2.024 -0.125 0.499 1.000 0.667 CA 1.470 7 residues pruned to eliminate duplicates Z: 40 14.901 2.017 0.252 0.476 0.846 0.410 CA 1.144 40 residues pruned to eliminate duplicates Z: 13 9.145 2.167 0.432 0.231 0.833 0.500 CA 1.397 13 residues pruned to eliminate duplicates Z: 55 26.916 2.164 0.387 0.619 0.852 0.519 CA 1.281 55 residues pruned to eliminate duplicates Z: 15 12.059 2.153 0.312 0.347 0.857 0.500 CA 1.572 16 residues pruned to eliminate duplicates Z: 7 4.835 1.825 0.318 0.442 1.000 0.500 CA 0.871 7 residues pruned to eliminate duplicates Z: 33 22.303 2.148 0.459 0.594 0.938 0.438 CA 1.227 33 residues pruned to eliminate duplicates Z: 15 9.295 2.076 0.242 0.291 0.929 0.357 CA 1.311 15 residues pruned to eliminate duplicates Z: 36 23.642 2.097 0.451 0.724 0.914 0.429 CA 1.174 36 residues pruned to eliminate duplicates Z: 29 23.457 2.153 0.438 0.838 0.929 0.536 CA 1.153 29 residues pruned to eliminate duplicates Z: 21 13.728 2.149 0.200 0.526 0.950 0.500 CA 1.222 21 residues pruned to eliminate duplicates Z: 23 14.071 2.062 0.537 0.460 0.818 0.318 CA 1.205 23 residues pruned to eliminate duplicates Z: 55 29.512 2.168 0.362 0.634 0.926 0.444 CA 1.296 54 residues pruned to eliminate duplicates Z: 16 15.528 2.230 0.728 0.907 1.000 0.400 CA 0.739 16 residues pruned to eliminate duplicates Z: 21 15.752 2.142 0.628 0.530 0.800 0.450 CA 1.226 21 residues pruned to eliminate duplicates Z: 18 18.279 2.169 0.587 0.876 0.941 0.294 CA 0.994 18 residues pruned to eliminate duplicates Z: 47 27.241 2.117 0.381 0.675 0.913 0.413 CA 1.280 47 residues pruned to eliminate duplicates Z: 35 23.263 2.139 0.480 0.730 0.941 0.559 CA 1.088 35 residues pruned to eliminate duplicates Z: 22 18.440 2.115 0.650 0.882 0.762 0.429 CA 1.096 22 residues pruned to eliminate duplicates Z: 55 25.261 2.156 0.326 0.615 0.815 0.463 CA 1.323 55 residues pruned to eliminate duplicates Z: 50 29.974 2.154 0.457 0.650 0.980 0.490 CA 1.210 50 residues pruned to eliminate duplicates Z: 22 16.720 2.083 0.663 0.891 0.905 0.429 CA 0.837 22 residues pruned to eliminate duplicates Z: 36 23.326 2.173 0.475 0.715 0.829 0.314 CA 1.222 36 residues pruned to eliminate duplicates Z: 20 15.062 2.151 0.507 0.876 0.842 0.421 CA 0.920 20 residues pruned to eliminate duplicates Z: 35 24.882 2.199 0.540 0.693 0.882 0.294 CA 1.197 35 residues pruned to eliminate duplicates Z: 43 24.245 2.112 0.431 0.629 0.881 0.357 CA 1.246 43 residues pruned to eliminate duplicates Z: 44 23.157 2.067 0.380 0.624 0.860 0.302 CA 1.280 44 residues pruned to eliminate duplicates Z: 42 25.323 2.124 0.450 0.659 0.878 0.390 CA 1.262 42 residues pruned to eliminate duplicates Z: 26 21.556 2.096 0.514 0.738 0.880 0.280 CA 1.246 26 residues pruned to eliminate duplicates Z: 25 20.534 2.138 0.548 0.737 0.875 0.292 CA 1.170 25 residues pruned to eliminate duplicates Z: 26 21.351 2.126 0.601 0.743 0.880 0.280 CA 1.148 26 residues pruned to eliminate duplicates Z: 36 20.215 2.097 0.421 0.680 0.914 0.400 CA 1.063 36 residues pruned to eliminate duplicates Z: 25 15.081 1.981 0.115 0.505 0.917 0.375 CB 1.513 25 residues pruned to eliminate duplicates Z: 50 23.141 2.090 0.308 0.627 0.878 0.347 CA 1.223 50 residues pruned to eliminate duplicates Z: 35 18.571 2.103 0.439 0.655 0.735 0.412 CA 1.240 35 residues pruned to eliminate duplicates Z: 24 13.038 2.022 0.093 0.451 0.870 0.435 CA 1.487 24 residues pruned to eliminate duplicates Z: 25 13.681 2.074 0.030 0.462 0.875 0.333 CA 1.554 25 residues pruned to eliminate duplicates Z: 17 8.677 1.911 0.082 0.338 0.875 0.438 CB 1.431 17 residues pruned to eliminate duplicates Z: 51 25.396 2.132 0.465 0.608 0.820 0.300 CA 1.266 51 residues pruned to eliminate duplicates Z: 21 15.352 2.074 0.125 0.479 0.950 0.450 CA 1.581 21 residues pruned to eliminate duplicates Z: 34 17.607 1.906 0.459 0.473 0.879 0.545 CA 1.290 30 residues pruned to eliminate duplicates Z: 7 2.807 1.708 0.436 0.339 0.500 0.333 CA 1.113 7 residues pruned to eliminate duplicates Z: 15 10.761 2.035 0.225 0.467 0.857 0.500 CA 1.392 15 residues pruned to eliminate duplicates Z: 50 28.798 2.103 0.497 0.658 0.918 0.531 CA 1.230 50 residues pruned to eliminate duplicates Z: 31 17.560 2.178 0.276 0.591 0.800 0.467 CA 1.322 31 residues pruned to eliminate duplicates Z: 10 7.925 1.918 0.332 0.473 0.889 0.778 CA 1.196 10 residues pruned to eliminate duplicates Z: 9 5.773 2.018 -0.046 0.347 0.875 0.375 CA 1.431 9 residues pruned to eliminate duplicates Z: 9 6.173 1.969 0.158 0.394 0.750 0.500 CB 1.427 9 residues pruned to eliminate duplicates Z: 46 24.561 2.128 0.418 0.695 0.844 0.511 CA 1.203 46 residues pruned to eliminate duplicates Z: 15 9.539 1.920 0.367 0.307 0.857 0.643 CA 1.404 15 residues pruned to eliminate duplicates 134 residues left after pruning, divided into chains as follows: A: 12 B: 33 C: 34 D: 55 CC for partial structure against native data = 14.01 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.631, Connect. = 0.731 for dens.mod. cycle 1 = 0.300, Contrast = 0.674, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.787, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.801, Connect. = 0.771 for dens.mod. cycle 4 = 0.300, Contrast = 0.806, Connect. = 0.773 for dens.mod. cycle 5 = 0.300, Contrast = 0.809, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.811, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 0.811, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.811, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.810, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1513 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 185 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 11.286 2.100 0.238 0.592 0.800 0.500 CA 1.572 B: 11 13.075 2.216 0.278 0.505 0.900 0.300 CA 1.615 C: 8 10.549 1.724 0.592 0.835 1.000 0.571 CA 1.089 D: 10 11.135 2.077 0.444 0.570 0.778 0.444 CB 1.487 11 residues pruned to eliminate duplicates E: 16 13.846 2.077 0.381 0.445 0.933 0.600 CA 1.412 F: 9 6.980 1.950 0.943 0.167 0.625 0.375 N 1.563 8 residues pruned to eliminate duplicates G: 16 19.949 2.031 0.614 0.793 0.933 0.533 CA 1.303 H: 28 18.431 2.073 0.437 0.425 0.889 0.556 CA 1.447 11 residues pruned to eliminate duplicates I: 23 16.097 2.082 0.493 0.432 0.955 0.364 CA 1.241 26 residues pruned to eliminate duplicates J: 9 8.423 1.836 0.346 0.487 1.000 0.625 CB 1.220 9 residues pruned to eliminate duplicates K: 8 15.727 2.335 0.232 0.684 1.000 0.857 CB 1.746 9 residues pruned to eliminate duplicates L: 11 11.807 2.252 0.340 0.542 0.900 0.400 CA 1.320 M: 22 10.426 2.179 -0.012 0.353 0.857 0.476 CA 1.445 22 residues pruned to eliminate duplicates N: 22 13.331 2.067 0.465 0.861 0.952 0.619 CA 0.741 11 residues pruned to eliminate duplicates O: 19 16.168 2.096 0.506 0.883 1.000 0.556 CA 0.873 19 residues pruned to eliminate duplicates P: 6 7.879 1.968 -0.079 0.797 1.000 0.600 CA 1.499 Q: 36 25.654 2.124 0.462 0.697 0.971 0.457 CA 1.201 21 residues pruned to eliminate duplicates R: 6 5.408 1.796 0.292 0.742 1.000 1.000 CB 0.839 S: 14 8.957 2.071 0.392 0.874 0.846 0.615 CA 0.741 14 residues pruned to eliminate duplicates T: 6 3.532 1.929 -0.139 0.787 0.800 0.800 CB 0.924 6 residues pruned to eliminate duplicates U: 25 18.796 2.092 0.350 0.884 0.875 0.375 CA 1.122 25 residues pruned to eliminate duplicates V: 35 16.648 2.133 0.206 0.370 0.912 0.471 CA 1.399 33 residues pruned to eliminate duplicates W: 8 8.915 2.012 0.684 0.451 0.714 0.714 CA 1.464 8 residues pruned to eliminate duplicates X: 46 23.802 2.082 0.456 0.657 0.844 0.422 CA 1.198 48 residues pruned to eliminate duplicates Y: 25 11.616 2.071 0.256 0.304 0.833 0.458 CA 1.361 25 residues pruned to eliminate duplicates Z: 9 10.430 2.039 0.453 0.570 0.875 0.625 CA 1.329 9 residues pruned to eliminate duplicates Z: 19 13.357 2.206 0.157 0.389 0.944 0.556 CA 1.469 19 residues pruned to eliminate duplicates Z: 6 6.215 1.642 0.449 0.580 1.000 0.800 CA 1.082 Z: 8 6.388 2.019 -0.036 0.652 1.000 0.857 CB 1.077 Z: 16 7.600 1.955 0.433 0.850 0.867 0.533 CA 0.599 16 residues pruned to eliminate duplicates Z: 24 17.121 2.072 0.498 0.882 0.957 0.435 CA 0.871 24 residues pruned to eliminate duplicates Z: 34 15.191 2.175 0.133 0.379 0.879 0.455 CA 1.390 16 residues pruned to eliminate duplicates Z: 13 11.085 1.958 0.356 0.464 0.917 0.583 CA 1.364 13 residues pruned to eliminate duplicates Z: 7 5.794 1.841 0.275 0.825 0.833 0.667 N 0.912 6 residues pruned to eliminate duplicates Z: 7 6.358 1.689 0.262 0.753 0.833 0.833 N 1.166 Z: 20 10.102 2.018 0.220 0.386 0.842 0.579 CA 1.262 20 residues pruned to eliminate duplicates Z: 35 21.338 2.128 0.369 0.476 0.853 0.647 CA 1.509 35 residues pruned to eliminate duplicates Z: 6 2.149 1.507 0.336 0.418 0.800 0.600 N 0.650 6 residues pruned to eliminate duplicates Z: 46 24.910 2.120 0.484 0.629 0.800 0.400 CA 1.306 37 residues pruned to eliminate duplicates Z: 7 7.988 1.684 0.624 0.829 0.833 0.667 CA 1.076 8 residues pruned to eliminate duplicates Z: 8 2.744 1.724 -0.261 0.415 1.000 0.571 C 0.890 Z: 16 12.549 2.099 0.420 0.406 0.933 0.533 CA 1.287 18 residues pruned to eliminate duplicates Z: 22 18.076 2.099 0.692 0.882 0.905 0.381 CA 0.888 22 residues pruned to eliminate duplicates Z: 18 7.366 1.935 0.573 0.834 0.706 0.529 CA 0.624 18 residues pruned to eliminate duplicates Z: 6 4.503 1.877 0.088 0.591 1.000 0.600 CB 0.904 6 residues pruned to eliminate duplicates Z: 10 8.183 2.098 0.415 0.505 0.778 0.556 CA 1.175 10 residues pruned to eliminate duplicates Z: 11 4.451 1.445 0.387 0.630 0.800 0.800 N 0.776 Z: 27 10.753 1.947 0.321 0.412 0.808 0.500 CA 1.113 27 residues pruned to eliminate duplicates Z: 47 23.537 2.092 0.323 0.685 0.891 0.500 CA 1.187 47 residues pruned to eliminate duplicates Z: 9 4.639 1.489 0.460 0.558 0.750 0.500 C 0.951 Z: 16 9.908 2.115 0.243 0.292 0.933 0.400 CA 1.317 16 residues pruned to eliminate duplicates Z: 7 3.724 1.736 -0.059 0.607 0.833 0.500 C 1.009 7 residues pruned to eliminate duplicates Z: 9 10.653 1.890 0.574 0.819 0.875 0.375 N 1.097 9 residues pruned to eliminate duplicates Z: 10 5.749 1.923 0.105 0.427 0.889 0.667 CB 1.094 10 residues pruned to eliminate duplicates Z: 6 3.287 1.311 0.300 0.449 1.000 0.600 CA 0.908 Z: 7 11.836 1.964 0.577 0.744 1.000 0.667 CB 1.254 7 residues pruned to eliminate duplicates Z: 7 4.193 1.693 0.092 0.483 0.833 0.500 CA 1.131 Z: 12 10.813 2.071 0.240 0.478 0.818 0.455 CA 1.586 12 residues pruned to eliminate duplicates Z: 8 9.153 1.874 0.416 0.473 1.000 0.571 CB 1.341 7 residues pruned to eliminate duplicates Z: 7 5.325 2.022 -0.041 0.618 1.000 0.667 CA 1.003 7 residues pruned to eliminate duplicates Z: 31 16.218 2.224 0.248 0.441 0.833 0.533 CA 1.360 31 residues pruned to eliminate duplicates Z: 7 5.889 1.558 0.563 0.599 0.833 0.667 N 1.078 Z: 29 20.809 2.107 0.339 0.844 0.929 0.500 CA 1.117 29 residues pruned to eliminate duplicates Z: 23 14.624 1.957 0.613 0.844 0.682 0.500 CA 1.078 23 residues pruned to eliminate duplicates Z: 38 25.303 2.111 0.450 0.678 0.892 0.351 CA 1.293 39 residues pruned to eliminate duplicates Z: 6 5.045 1.538 0.004 0.746 1.000 0.600 CB 1.174 Z: 25 15.729 2.095 0.275 0.512 0.875 0.542 CA 1.357 24 residues pruned to eliminate duplicates Z: 42 25.357 2.098 0.469 0.673 0.927 0.585 CA 1.182 42 residues pruned to eliminate duplicates Z: 8 5.226 1.615 0.778 0.493 0.857 0.429 CA 0.808 Z: 6 4.707 1.573 0.407 0.484 1.000 0.600 CA 0.966 Z: 6 2.781 1.808 0.040 0.239 0.800 0.600 CA 1.118 Z: 6 7.212 1.957 -0.095 0.570 1.000 0.400 CA 1.702 6 residues pruned to eliminate duplicates Z: 8 9.980 1.668 0.544 0.816 1.000 0.714 N 1.113 7 residues pruned to eliminate duplicates Z: 16 12.271 2.062 0.153 0.530 0.933 0.667 CA 1.386 16 residues pruned to eliminate duplicates Z: 13 10.089 2.002 0.048 0.575 1.000 0.583 CA 1.290 13 residues pruned to eliminate duplicates Z: 8 8.220 1.716 0.360 0.613 1.000 0.714 N 1.196 Z: 8 13.806 2.292 0.278 0.580 1.000 0.714 CB 1.650 8 residues pruned to eliminate duplicates Z: 13 7.400 1.802 0.342 0.491 0.750 0.417 CA 1.188 13 residues pruned to eliminate duplicates Z: 26 18.628 2.048 0.660 0.920 0.960 0.440 CA 0.804 26 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.273 1.726 0.168 0.327 1.000 0.400 CA 0.878 6 residues pruned to eliminate duplicates Z: 14 9.674 1.842 0.451 0.549 0.846 0.462 CA 1.132 16 residues pruned to eliminate duplicates Z: 7 7.394 1.662 0.448 0.825 1.000 0.833 CA 0.947 7 residues pruned to eliminate duplicates Z: 13 11.929 1.884 0.638 0.578 0.917 0.417 CA 1.129 14 residues pruned to eliminate duplicates Z: 8 11.323 1.877 0.642 0.786 1.000 0.714 CA 1.080 8 residues pruned to eliminate duplicates Z: 13 11.048 1.825 0.526 0.586 0.917 0.583 CA 1.151 13 residues pruned to eliminate duplicates Z: 7 6.795 1.678 0.555 0.719 0.833 0.667 N 1.047 7 residues pruned to eliminate duplicates Z: 13 9.541 1.908 0.125 0.517 1.000 0.750 CA 1.262 13 residues pruned to eliminate duplicates Z: 7 8.504 1.665 0.435 0.728 1.000 0.833 N 1.183 7 residues pruned to eliminate duplicates Z: 9 14.102 2.164 0.374 0.575 1.000 0.375 CA 1.560 9 residues pruned to eliminate duplicates Z: 6 3.648 1.761 0.496 0.224 1.000 0.200 CA 0.855 6 residues pruned to eliminate duplicates Z: 15 9.850 2.152 0.381 0.496 0.857 0.643 CA 1.038 15 residues pruned to eliminate duplicates Z: 25 15.811 2.193 0.186 0.521 0.833 0.500 CA 1.459 25 residues pruned to eliminate duplicates Z: 13 13.763 2.256 0.434 0.555 0.833 0.667 CA 1.397 13 residues pruned to eliminate duplicates Z: 21 17.253 2.193 0.407 0.531 0.950 0.650 CA 1.277 21 residues pruned to eliminate duplicates Z: 24 16.260 2.127 0.216 0.501 0.870 0.478 CA 1.506 24 residues pruned to eliminate duplicates Z: 26 19.296 2.188 0.425 0.481 0.880 0.480 CA 1.434 26 residues pruned to eliminate duplicates Z: 25 19.542 2.213 0.370 0.511 0.917 0.542 CA 1.420 25 residues pruned to eliminate duplicates Z: 23 14.995 2.186 0.387 0.487 0.818 0.727 CA 1.305 23 residues pruned to eliminate duplicates Z: 24 19.726 2.224 0.315 0.500 0.957 0.652 CA 1.470 24 residues pruned to eliminate duplicates Z: 18 16.899 2.159 0.305 0.416 1.000 0.412 CA 1.589 17 residues pruned to eliminate duplicates Z: 6 3.271 1.538 0.175 0.301 1.000 0.600 N 1.011 6 residues pruned to eliminate duplicates Z: 18 8.133 2.102 0.257 0.294 0.647 0.412 CA 1.453 18 residues pruned to eliminate duplicates Z: 12 9.461 2.097 0.421 0.440 0.727 0.455 CA 1.400 12 residues pruned to eliminate duplicates Z: 15 17.881 2.319 0.277 0.510 1.000 0.500 CA 1.598 15 residues pruned to eliminate duplicates Z: 12 13.502 2.157 0.419 0.376 1.000 0.455 CA 1.518 12 residues pruned to eliminate duplicates Z: 18 16.771 2.101 0.348 0.430 1.000 0.529 CA 1.544 18 residues pruned to eliminate duplicates Z: 6 2.314 1.565 0.119 0.246 1.000 0.400 CA 0.792 6 residues pruned to eliminate duplicates Z: 34 15.646 2.192 0.252 0.328 0.879 0.485 CA 1.363 34 residues pruned to eliminate duplicates Z: 15 9.408 2.092 0.286 0.426 0.929 0.500 CA 1.087 15 residues pruned to eliminate duplicates Z: 36 14.641 2.151 0.215 0.319 0.857 0.486 CA 1.349 36 residues pruned to eliminate duplicates Z: 16 10.803 2.115 0.294 0.427 0.867 0.400 CA 1.268 16 residues pruned to eliminate duplicates Z: 31 17.104 2.178 0.337 0.382 0.833 0.500 CA 1.458 31 residues pruned to eliminate duplicates Z: 11 11.742 2.321 0.371 0.480 0.800 0.500 CA 1.489 10 residues pruned to eliminate duplicates Z: 6 2.568 1.662 -0.163 0.419 1.000 0.600 O 0.898 6 residues pruned to eliminate duplicates Z: 51 26.999 2.098 0.397 0.648 0.920 0.360 CA 1.234 49 residues pruned to eliminate duplicates Z: 8 6.242 1.639 0.281 0.484 1.000 0.571 CB 1.142 8 residues pruned to eliminate duplicates Z: 50 29.175 2.123 0.437 0.636 0.918 0.408 CA 1.310 50 residues pruned to eliminate duplicates Z: 36 26.507 2.129 0.540 0.682 0.886 0.371 CA 1.306 36 residues pruned to eliminate duplicates Z: 35 24.823 2.189 0.348 0.719 0.882 0.441 CA 1.341 35 residues pruned to eliminate duplicates Z: 31 22.870 2.169 0.497 0.670 0.867 0.400 CA 1.268 31 residues pruned to eliminate duplicates Z: 33 19.597 1.982 0.445 0.816 0.969 0.500 CA 0.949 33 residues pruned to eliminate duplicates Z: 12 7.911 2.140 0.329 0.239 0.727 0.182 CA 1.561 13 residues pruned to eliminate duplicates Z: 29 23.614 2.077 0.619 0.837 0.857 0.464 CA 1.158 29 residues pruned to eliminate duplicates Z: 49 31.172 2.094 0.551 0.695 0.896 0.417 CA 1.295 48 residues pruned to eliminate duplicates Z: 24 25.838 2.102 0.629 0.897 1.000 0.435 CA 1.127 24 residues pruned to eliminate duplicates Z: 37 23.961 2.135 0.487 0.691 0.917 0.389 CA 1.152 37 residues pruned to eliminate duplicates Z: 20 11.422 2.132 0.271 0.482 0.737 0.316 CA 1.337 20 residues pruned to eliminate duplicates Z: 36 27.536 2.127 0.605 0.723 0.914 0.429 CA 1.219 36 residues pruned to eliminate duplicates Z: 47 25.754 2.094 0.422 0.698 0.913 0.413 CA 1.166 47 residues pruned to eliminate duplicates Z: 29 20.243 2.168 0.534 0.688 0.893 0.429 CA 1.084 29 residues pruned to eliminate duplicates Z: 51 28.415 2.141 0.484 0.627 0.880 0.420 CA 1.275 51 residues pruned to eliminate duplicates Z: 48 30.108 2.130 0.476 0.711 0.915 0.468 CA 1.261 48 residues pruned to eliminate duplicates Z: 29 17.938 2.218 0.426 0.668 0.750 0.500 CA 1.223 29 residues pruned to eliminate duplicates Z: 25 22.128 2.182 0.719 0.837 0.875 0.542 CA 1.030 25 residues pruned to eliminate duplicates Z: 47 29.015 2.144 0.425 0.707 0.935 0.500 CA 1.241 47 residues pruned to eliminate duplicates Z: 17 19.742 2.248 0.729 0.911 0.875 0.375 CA 1.028 17 residues pruned to eliminate duplicates Z: 31 21.403 2.123 0.540 0.658 0.867 0.333 CA 1.191 31 residues pruned to eliminate duplicates Z: 42 22.463 2.142 0.429 0.640 0.854 0.341 CA 1.178 42 residues pruned to eliminate duplicates Z: 21 21.081 2.138 0.626 0.906 0.900 0.250 CA 1.072 21 residues pruned to eliminate duplicates Z: 20 15.591 2.238 0.537 0.882 0.789 0.368 CA 0.953 20 residues pruned to eliminate duplicates Z: 47 23.373 2.092 0.373 0.669 0.870 0.457 CA 1.181 47 residues pruned to eliminate duplicates Z: 36 23.557 2.167 0.520 0.681 0.800 0.257 CA 1.280 36 residues pruned to eliminate duplicates Z: 37 23.624 2.133 0.457 0.697 0.861 0.333 CA 1.229 36 residues pruned to eliminate duplicates Z: 11 18.423 2.083 0.637 0.798 1.000 0.300 CA 1.316 11 residues pruned to eliminate duplicates Z: 34 25.076 2.146 0.566 0.707 0.879 0.455 CA 1.225 34 residues pruned to eliminate duplicates Z: 38 20.124 2.147 0.458 0.693 0.757 0.405 CA 1.171 38 residues pruned to eliminate duplicates Z: 26 14.744 2.131 0.332 0.575 0.760 0.360 CA 1.271 26 residues pruned to eliminate duplicates Z: 42 25.562 2.118 0.446 0.648 0.927 0.366 CA 1.225 42 residues pruned to eliminate duplicates Z: 36 20.244 2.101 0.387 0.609 0.857 0.514 CA 1.235 36 residues pruned to eliminate duplicates Z: 42 20.511 2.099 0.299 0.673 0.854 0.366 CA 1.174 42 residues pruned to eliminate duplicates Z: 50 23.223 2.123 0.351 0.619 0.816 0.327 CA 1.267 50 residues pruned to eliminate duplicates Z: 21 13.947 2.071 0.189 0.507 0.900 0.600 CA 1.398 21 residues pruned to eliminate duplicates Z: 23 15.271 2.022 0.240 0.482 0.864 0.545 CA 1.530 23 residues pruned to eliminate duplicates Z: 48 21.733 2.066 0.350 0.666 0.787 0.255 CA 1.239 48 residues pruned to eliminate duplicates Z: 48 22.495 2.093 0.290 0.673 0.915 0.255 CA 1.132 48 residues pruned to eliminate duplicates Z: 51 24.202 2.069 0.459 0.619 0.820 0.400 CA 1.235 51 residues pruned to eliminate duplicates Z: 23 9.426 1.918 0.097 0.430 0.818 0.455 CA 1.255 23 residues pruned to eliminate duplicates Z: 35 20.410 2.134 0.380 0.704 0.853 0.471 CA 1.157 35 residues pruned to eliminate duplicates Z: 42 26.424 2.115 0.441 0.646 0.902 0.439 CA 1.310 42 residues pruned to eliminate duplicates Z: 46 27.477 2.092 0.538 0.670 0.889 0.422 CA 1.225 46 residues pruned to eliminate duplicates Z: 8 4.323 1.799 0.151 0.463 0.857 0.714 CB 0.956 8 residues pruned to eliminate duplicates Z: 42 18.947 2.074 0.317 0.632 0.805 0.463 CA 1.188 42 residues pruned to eliminate duplicates Z: 8 4.769 1.962 -0.145 0.336 1.000 0.571 CA 1.285 8 residues pruned to eliminate duplicates Z: 8 5.909 1.828 0.364 0.468 0.857 0.714 CB 1.080 8 residues pruned to eliminate duplicates Z: 22 13.357 1.958 0.349 0.464 0.905 0.381 CB 1.265 22 residues pruned to eliminate duplicates 138 residues left after pruning, divided into chains as follows: A: 13 B: 35 C: 34 D: 56 CC for partial structure against native data = 13.72 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.619, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.661, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.773, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.787, Connect. = 0.770 for dens.mod. cycle 4 = 0.300, Contrast = 0.794, Connect. = 0.772 for dens.mod. cycle 5 = 0.300, Contrast = 0.797, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.799, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 0.800, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.800, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.800, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1502 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 185 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 10.282 2.006 0.393 0.462 0.727 0.636 CB 1.585 B: 35 17.907 2.091 0.201 0.380 0.912 0.471 CA 1.525 12 residues pruned to eliminate duplicates C: 12 8.650 1.749 0.287 0.474 0.909 0.455 CA 1.309 10 residues pruned to eliminate duplicates D: 31 17.838 2.100 0.213 0.386 0.933 0.567 CA 1.546 26 residues pruned to eliminate duplicates E: 7 4.862 1.774 -0.072 0.730 0.833 0.667 CB 1.176 F: 14 8.967 2.017 0.237 0.482 0.846 0.538 CA 1.199 G: 12 7.221 2.148 0.007 0.332 0.818 0.364 CA 1.479 H: 36 22.998 2.173 0.347 0.466 0.943 0.486 CA 1.458 37 residues pruned to eliminate duplicates I: 9 8.756 2.061 0.173 0.643 0.875 0.625 CA 1.281 9 residues pruned to eliminate duplicates J: 8 18.298 2.329 0.413 0.655 1.000 0.714 CA 1.820 9 residues pruned to eliminate duplicates K: 22 15.022 2.045 0.224 0.538 0.952 0.571 CA 1.324 7 residues pruned to eliminate duplicates L: 16 10.033 2.038 0.115 0.389 0.933 0.533 CA 1.374 12 residues pruned to eliminate duplicates M: 14 19.992 1.992 0.988 0.872 1.000 0.538 CA 1.021 N: 9 3.827 1.429 0.280 0.422 0.875 0.500 CB 0.918 9 residues pruned to eliminate duplicates O: 34 17.767 1.996 0.316 0.415 0.970 0.545 CA 1.327 33 residues pruned to eliminate duplicates P: 7 7.922 1.840 0.524 0.316 1.000 0.667 CB 1.414 7 residues pruned to eliminate duplicates Q: 8 18.059 1.992 1.126 0.851 1.000 0.714 CA 1.193 8 residues pruned to eliminate duplicates R: 36 20.923 2.111 0.285 0.436 0.914 0.514 CA 1.524 36 residues pruned to eliminate duplicates S: 9 5.639 2.174 0.034 0.270 0.750 0.500 CA 1.534 T: 17 11.633 2.022 0.630 0.922 1.000 0.938 CA 0.621 12 residues pruned to eliminate duplicates U: 8 6.403 1.701 0.134 0.557 1.000 0.714 C 1.187 V: 28 20.072 2.101 0.402 0.820 0.926 0.519 CA 1.073 22 residues pruned to eliminate duplicates W: 10 7.557 1.978 0.204 0.605 0.778 0.778 CA 1.230 10 residues pruned to eliminate duplicates X: 8 5.593 1.683 0.377 0.579 1.000 0.714 N 0.845 Y: 25 11.165 1.976 0.068 0.370 0.833 0.458 N 1.489 25 residues pruned to eliminate duplicates Z: 8 5.165 1.883 0.020 0.686 0.857 0.714 CB 1.000 Z: 11 5.313 1.766 -0.045 0.343 0.900 0.400 N 1.313 11 residues pruned to eliminate duplicates Z: 38 19.007 2.040 0.320 0.597 0.838 0.378 CA 1.262 38 residues pruned to eliminate duplicates Z: 8 5.586 1.988 -0.074 0.809 1.000 0.571 CB 0.876 6 residues pruned to eliminate duplicates Z: 6 6.334 1.847 0.129 0.725 1.000 0.400 CA 1.108 6 residues pruned to eliminate duplicates Z: 6 4.653 1.933 0.046 0.651 1.000 0.800 C 0.894 Z: 6 4.224 1.631 0.288 0.294 1.000 0.400 O 1.133 Z: 7 4.650 1.831 0.330 0.524 0.667 0.500 CA 1.142 Z: 25 20.236 2.052 0.506 0.886 0.958 0.583 CA 1.006 25 residues pruned to eliminate duplicates Z: 6 4.781 1.945 0.029 0.853 1.000 1.000 CB 0.789 6 residues pruned to eliminate duplicates Z: 17 16.351 2.236 0.170 0.456 1.000 0.625 CA 1.633 23 residues pruned to eliminate duplicates Z: 6 5.614 1.727 0.765 0.697 0.800 0.400 CB 0.860 Z: 16 9.822 1.958 0.344 0.315 0.800 0.400 N 1.477 16 residues pruned to eliminate duplicates Z: 13 9.630 1.823 0.172 0.420 0.917 0.583 N 1.543 13 residues pruned to eliminate duplicates Z: 12 10.392 2.093 0.412 0.479 0.909 0.727 CA 1.191 11 residues pruned to eliminate duplicates Z: 15 9.096 2.213 -0.025 0.315 0.857 0.500 CA 1.614 16 residues pruned to eliminate duplicates Z: 25 13.794 2.231 0.090 0.394 0.875 0.500 CA 1.481 25 residues pruned to eliminate duplicates Z: 22 13.229 2.056 0.209 0.495 0.905 0.476 CA 1.290 22 residues pruned to eliminate duplicates Z: 44 20.650 2.011 0.476 0.551 0.837 0.442 CA 1.205 44 residues pruned to eliminate duplicates Z: 22 17.040 2.140 0.469 0.910 0.857 0.524 CA 0.979 22 residues pruned to eliminate duplicates Z: 16 8.503 1.928 0.301 0.455 0.733 0.533 CA 1.249 16 residues pruned to eliminate duplicates Z: 6 2.476 1.530 0.089 0.537 1.000 0.600 C 0.641 6 residues pruned to eliminate duplicates Z: 17 10.816 1.854 0.536 0.351 0.938 0.500 CB 1.191 17 residues pruned to eliminate duplicates Z: 22 10.205 2.020 0.148 0.337 0.857 0.429 CB 1.338 22 residues pruned to eliminate duplicates Z: 13 12.018 2.030 0.332 0.425 0.917 0.667 CA 1.514 13 residues pruned to eliminate duplicates Z: 12 11.283 1.867 0.795 0.870 1.000 0.818 CA 0.741 12 residues pruned to eliminate duplicates Z: 6 2.116 1.716 -0.137 0.298 0.800 0.600 CB 1.002 6 residues pruned to eliminate duplicates Z: 8 11.814 2.225 0.145 0.537 1.000 0.714 N 1.690 8 residues pruned to eliminate duplicates Z: 31 13.845 1.879 0.320 0.596 0.867 0.367 CA 1.073 31 residues pruned to eliminate duplicates Z: 8 2.192 1.608 0.083 0.254 0.857 0.429 CB 0.736 Z: 7 2.571 1.678 0.289 0.265 0.833 0.333 CB 0.761 Z: 6 5.944 1.943 0.083 0.749 1.000 0.600 CB 1.012 6 residues pruned to eliminate duplicates Z: 7 4.905 1.769 0.272 0.517 0.833 0.667 CA 1.050 7 residues pruned to eliminate duplicates Z: 19 13.746 2.122 0.498 0.868 0.944 0.556 CA 0.789 19 residues pruned to eliminate duplicates Z: 17 10.297 2.084 0.436 0.853 0.875 0.625 CA 0.727 17 residues pruned to eliminate duplicates Z: 19 16.424 2.075 0.682 0.915 0.889 0.778 CA 0.882 19 residues pruned to eliminate duplicates Z: 8 6.903 1.764 0.215 0.773 1.000 0.571 CB 0.956 Z: 15 9.680 1.904 0.397 0.873 0.714 0.429 CA 0.992 15 residues pruned to eliminate duplicates Z: 6 4.231 1.682 0.021 0.628 0.800 0.800 N 1.221 5 residues pruned to eliminate duplicates Z: 11 10.775 1.879 0.725 0.412 1.000 0.600 CB 1.153 11 residues pruned to eliminate duplicates Z: 11 6.026 1.736 0.419 0.470 0.900 0.600 CA 0.886 10 residues pruned to eliminate duplicates Z: 8 6.955 1.821 0.499 0.586 0.857 0.429 CB 1.034 9 residues pruned to eliminate duplicates Z: 13 10.598 1.935 0.526 0.496 0.917 0.667 CA 1.135 13 residues pruned to eliminate duplicates Z: 14 9.639 2.097 0.061 0.349 0.923 0.462 CA 1.534 14 residues pruned to eliminate duplicates Z: 7 4.317 1.713 0.074 0.432 0.833 0.333 CA 1.234 7 residues pruned to eliminate duplicates Z: 33 15.274 2.035 0.280 0.629 0.875 0.531 CA 1.050 33 residues pruned to eliminate duplicates Z: 19 11.709 2.067 0.481 0.424 0.722 0.444 CA 1.351 19 residues pruned to eliminate duplicates 6 1.784 1.310 0.464 0.532 0.800 0.400 CB 0.504 ? Z: 20 12.997 2.145 0.021 0.335 1.000 0.526 CB 1.631 20 residues pruned to eliminate duplicates Z: 31 14.935 2.037 0.284 0.522 0.833 0.367 CA 1.225 31 residues pruned to eliminate duplicates Z: 10 5.695 1.722 0.231 0.455 0.889 0.778 CB 1.055 10 residues pruned to eliminate duplicates Z: 8 4.569 1.682 0.207 0.335 0.857 0.571 CB 1.188 8 residues pruned to eliminate duplicates Z: 13 14.977 2.044 0.374 0.643 1.000 0.667 CA 1.348 13 residues pruned to eliminate duplicates Z: 24 16.956 1.960 0.639 0.867 0.957 0.565 CA 0.842 23 residues pruned to eliminate duplicates Z: 15 11.689 1.992 0.150 0.486 1.000 0.643 CA 1.382 15 residues pruned to eliminate duplicates 6 1.750 1.379 0.626 0.348 0.800 0.400 CB 0.514 ? Z: 13 4.527 1.858 0.090 0.238 0.667 0.250 CB 1.311 13 residues pruned to eliminate duplicates Z: 9 6.838 1.961 0.210 0.761 1.000 0.625 N 0.808 8 residues pruned to eliminate duplicates Z: 8 5.996 1.591 0.704 0.579 0.857 0.429 CA 0.904 Z: 14 13.604 2.120 0.407 0.731 0.769 0.462 CA 1.336 14 residues pruned to eliminate duplicates Z: 14 15.550 2.080 0.506 0.758 0.846 0.538 CA 1.293 14 residues pruned to eliminate duplicates Z: 8 8.923 1.527 0.483 0.840 1.000 0.714 CA 1.112 8 residues pruned to eliminate duplicates Z: 13 6.324 1.727 0.002 0.467 0.833 0.250 CB 1.309 13 residues pruned to eliminate duplicates Z: 9 8.608 1.968 0.363 0.318 1.000 0.375 CA 1.387 Z: 10 8.102 1.756 0.258 0.845 0.889 0.667 CA 1.022 10 residues pruned to eliminate duplicates Z: 18 7.052 1.786 0.271 0.223 0.882 0.353 CB 1.182 16 residues pruned to eliminate duplicates Z: 20 17.401 2.084 0.549 0.916 0.895 0.263 CA 0.976 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 5.263 1.906 0.095 0.300 0.778 0.333 CB 1.350 Z: 13 8.785 1.744 0.420 0.602 0.833 0.417 CA 1.115 16 residues pruned to eliminate duplicates Z: 10 4.838 1.695 0.133 0.485 0.778 0.778 CA 1.096 10 residues pruned to eliminate duplicates Z: 13 13.555 2.019 0.339 0.604 1.000 0.417 CA 1.312 13 residues pruned to eliminate duplicates Z: 9 13.426 1.880 0.836 0.743 1.000 0.500 CB 1.106 9 residues pruned to eliminate duplicates Z: 10 11.306 1.693 0.748 0.655 1.000 0.667 CA 1.103 10 residues pruned to eliminate duplicates Z: 13 13.324 2.014 0.284 0.575 1.000 0.500 CB 1.384 13 residues pruned to eliminate duplicates Z: 14 13.395 1.952 0.645 0.527 0.923 0.538 CA 1.220 14 residues pruned to eliminate duplicates Z: 9 8.357 1.737 0.714 0.691 1.000 0.500 CB 0.833 9 residues pruned to eliminate duplicates Z: 13 12.152 1.980 0.549 0.546 0.917 0.417 CB 1.193 13 residues pruned to eliminate duplicates Z: 6 10.767 1.965 0.932 0.541 1.000 0.200 CB 1.219 6 residues pruned to eliminate duplicates Z: 11 10.812 1.882 0.473 0.463 0.900 0.500 CA 1.424 11 residues pruned to eliminate duplicates Z: 9 12.730 2.238 0.381 0.555 0.875 0.375 CA 1.578 9 residues pruned to eliminate duplicates Z: 9 13.219 2.152 0.276 0.565 1.000 0.375 CA 1.597 9 residues pruned to eliminate duplicates Z: 32 20.044 2.136 0.385 0.474 0.871 0.548 CA 1.434 32 residues pruned to eliminate duplicates Z: 11 8.244 2.051 0.341 0.450 0.800 0.400 CA 1.247 11 residues pruned to eliminate duplicates Z: 9 10.211 2.169 0.215 0.548 1.000 0.625 CA 1.307 9 residues pruned to eliminate duplicates Z: 21 17.343 2.277 0.343 0.504 0.900 0.600 CA 1.404 21 residues pruned to eliminate duplicates Z: 26 19.488 2.173 0.483 0.501 0.800 0.560 CA 1.511 26 residues pruned to eliminate duplicates Z: 38 17.522 2.098 0.326 0.422 0.865 0.378 CA 1.299 38 residues pruned to eliminate duplicates Z: 31 16.880 2.048 0.293 0.393 0.833 0.467 CA 1.564 31 residues pruned to eliminate duplicates Z: 36 23.733 2.162 0.393 0.454 0.943 0.486 CA 1.481 36 residues pruned to eliminate duplicates Z: 26 19.593 2.202 0.409 0.405 0.960 0.400 CA 1.454 26 residues pruned to eliminate duplicates Z: 23 18.905 2.233 0.343 0.534 0.909 0.500 CA 1.430 23 residues pruned to eliminate duplicates Z: 19 12.979 1.943 0.403 0.510 0.889 0.667 CA 1.250 19 residues pruned to eliminate duplicates Z: 26 18.445 2.205 0.275 0.457 0.960 0.440 CA 1.428 26 residues pruned to eliminate duplicates Z: 14 11.804 2.130 0.526 0.492 0.846 0.615 CA 1.199 14 residues pruned to eliminate duplicates Z: 16 12.518 2.042 0.442 0.444 0.867 0.533 CA 1.341 16 residues pruned to eliminate duplicates Z: 21 20.612 2.256 0.410 0.572 0.900 0.750 CA 1.503 21 residues pruned to eliminate duplicates Z: 18 13.936 2.214 0.258 0.433 0.882 0.647 CA 1.474 18 residues pruned to eliminate duplicates Z: 20 12.977 2.081 0.253 0.409 1.000 0.526 CA 1.256 20 residues pruned to eliminate duplicates Z: 31 19.231 2.113 0.355 0.422 0.933 0.567 CA 1.425 37 residues pruned to eliminate duplicates Z: 6 2.654 1.855 -0.037 0.315 0.600 0.400 CA 1.358 6 residues pruned to eliminate duplicates Z: 19 13.810 2.111 0.287 0.424 0.889 0.556 CA 1.458 19 residues pruned to eliminate duplicates Z: 32 17.767 2.050 0.315 0.422 0.871 0.419 CA 1.473 32 residues pruned to eliminate duplicates Z: 35 22.776 2.218 0.375 0.444 0.941 0.441 CA 1.441 35 residues pruned to eliminate duplicates Z: 13 12.573 2.193 0.296 0.377 0.917 0.583 CA 1.587 15 residues pruned to eliminate duplicates Z: 6 5.572 1.563 0.657 0.276 1.000 0.400 CB 1.240 6 residues pruned to eliminate duplicates Z: 6 5.609 1.474 0.802 0.344 1.000 0.600 C 1.119 6 residues pruned to eliminate duplicates Z: 19 12.885 2.011 0.372 0.334 0.889 0.444 CB 1.484 19 residues pruned to eliminate duplicates Z: 26 19.360 2.049 0.416 0.486 1.000 0.520 CA 1.354 15 residues pruned to eliminate duplicates Z: 6 2.909 2.054 -0.248 0.215 0.800 0.200 CA 1.470 6 residues pruned to eliminate duplicates Z: 35 17.652 2.203 0.249 0.342 0.912 0.559 CA 1.434 13 residues pruned to eliminate duplicates Z: 35 15.517 2.098 0.209 0.367 0.882 0.441 CA 1.370 33 residues pruned to eliminate duplicates 6 1.365 1.490 0.061 0.159 0.800 0.600 CA 0.732 ? Z: 8 7.029 1.770 0.514 0.403 1.000 0.571 CA 1.098 6 residues pruned to eliminate duplicates Z: 12 10.194 1.920 0.435 0.613 0.909 0.545 CA 1.103 14 residues pruned to eliminate duplicates Z: 14 11.593 2.048 0.423 0.866 0.923 0.385 CA 0.875 14 residues pruned to eliminate duplicates Z: 37 26.494 2.149 0.555 0.698 0.889 0.278 CA 1.240 35 residues pruned to eliminate duplicates Z: 24 16.363 2.089 0.509 0.852 0.957 0.435 CA 0.837 24 residues pruned to eliminate duplicates Z: 24 16.431 2.076 0.316 0.460 0.957 0.348 CA 1.365 24 residues pruned to eliminate duplicates Z: 11 7.066 2.138 0.186 0.748 0.800 0.300 CA 0.882 11 residues pruned to eliminate duplicates Z: 48 23.761 2.147 0.308 0.629 0.872 0.426 CA 1.253 48 residues pruned to eliminate duplicates Z: 30 21.683 2.138 0.370 0.777 0.931 0.379 CA 1.157 30 residues pruned to eliminate duplicates Z: 33 22.026 2.142 0.562 0.683 0.906 0.250 CA 1.085 33 residues pruned to eliminate duplicates Z: 42 21.986 2.129 0.366 0.691 0.878 0.366 CA 1.128 42 residues pruned to eliminate duplicates Z: 33 18.786 2.178 0.289 0.744 0.906 0.469 CA 1.050 33 residues pruned to eliminate duplicates Z: 56 25.800 2.158 0.425 0.615 0.818 0.455 CA 1.240 56 residues pruned to eliminate duplicates Z: 24 18.809 2.087 0.562 0.878 0.913 0.478 CA 0.956 24 residues pruned to eliminate duplicates Z: 42 22.424 2.130 0.291 0.700 0.878 0.512 CA 1.209 42 residues pruned to eliminate duplicates Z: 49 23.146 2.122 0.330 0.611 0.854 0.354 CA 1.247 49 residues pruned to eliminate duplicates Z: 38 24.883 2.178 0.548 0.661 0.811 0.189 CA 1.290 38 residues pruned to eliminate duplicates Z: 41 23.046 2.071 0.467 0.671 0.875 0.500 CA 1.171 41 residues pruned to eliminate duplicates Z: 34 23.353 2.156 0.346 0.650 0.939 0.424 CA 1.297 34 residues pruned to eliminate duplicates Z: 35 19.332 2.171 0.306 0.625 0.912 0.500 CA 1.139 35 residues pruned to eliminate duplicates Z: 25 18.143 2.143 0.436 0.875 0.875 0.458 CA 1.000 25 residues pruned to eliminate duplicates Z: 48 23.558 2.086 0.413 0.655 0.894 0.532 CA 1.129 48 residues pruned to eliminate duplicates Z: 24 14.739 2.192 0.394 0.825 0.826 0.261 CA 0.919 24 residues pruned to eliminate duplicates Z: 45 20.516 2.163 0.270 0.691 0.864 0.545 CA 1.095 45 residues pruned to eliminate duplicates Z: 16 14.247 2.132 0.294 0.861 0.867 0.467 CA 1.131 16 residues pruned to eliminate duplicates Z: 47 23.908 2.141 0.429 0.659 0.826 0.348 CA 1.204 47 residues pruned to eliminate duplicates Z: 25 16.269 2.112 0.351 0.664 0.875 0.417 CA 1.143 25 residues pruned to eliminate duplicates Z: 35 20.458 2.127 0.504 0.702 0.824 0.412 CA 1.108 35 residues pruned to eliminate duplicates Z: 54 29.267 2.168 0.436 0.646 0.887 0.415 CA 1.271 54 residues pruned to eliminate duplicates Z: 43 22.672 2.161 0.349 0.623 0.857 0.452 CA 1.247 44 residues pruned to eliminate duplicates Z: 9 4.236 1.612 0.530 0.554 0.750 0.625 CA 0.768 9 residues pruned to eliminate duplicates Z: 17 12.423 2.028 0.224 0.467 0.938 0.625 CB 1.381 17 residues pruned to eliminate duplicates Z: 46 19.521 1.991 0.413 0.554 0.822 0.467 CA 1.194 44 residues pruned to eliminate duplicates Z: 6 6.610 1.882 0.786 0.548 0.800 0.600 CA 1.050 6 residues pruned to eliminate duplicates Z: 23 13.316 2.018 0.177 0.517 0.864 0.409 CA 1.361 23 residues pruned to eliminate duplicates Z: 42 21.270 2.091 0.385 0.630 0.854 0.317 CA 1.190 42 residues pruned to eliminate duplicates Z: 47 25.515 2.106 0.393 0.686 0.935 0.391 CA 1.157 47 residues pruned to eliminate duplicates Z: 10 5.501 1.837 0.347 0.368 0.778 0.444 CA 1.098 10 residues pruned to eliminate duplicates Z: 9 9.546 1.830 0.405 0.564 1.000 0.625 CA 1.234 9 residues pruned to eliminate duplicates Z: 49 21.953 2.114 0.376 0.669 0.792 0.458 CA 1.177 49 residues pruned to eliminate duplicates 138 residues left after pruning, divided into chains as follows: A: 13 B: 35 C: 34 D: 56 CC for partial structure against native data = 13.77 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.612, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.651, Connect. = 0.734 for dens.mod. cycle 2 = 0.300, Contrast = 0.761, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.776, Connect. = 0.770 for dens.mod. cycle 4 = 0.300, Contrast = 0.782, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.784, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.786, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.787, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.788, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.788, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1512 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 187 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 10.410 2.000 0.439 0.510 0.818 0.636 CB 1.320 B: 9 12.628 2.130 0.461 0.588 0.875 0.500 CB 1.507 13 residues pruned to eliminate duplicates C: 15 11.090 1.998 0.376 0.406 0.786 0.357 CA 1.514 D: 8 4.445 1.629 0.320 0.785 0.857 0.571 CB 0.709 E: 7 9.508 1.672 0.693 0.768 1.000 0.167 CB 1.081 6 residues pruned to eliminate duplicates F: 25 11.353 2.081 0.127 0.289 0.833 0.375 CA 1.503 G: 15 9.785 1.981 0.441 0.433 0.786 0.500 CB 1.250 H: 29 15.608 2.072 0.244 0.386 0.893 0.393 CA 1.446 15 residues pruned to eliminate duplicates I: 14 7.229 1.740 0.386 0.395 0.769 0.462 CA 1.208 14 residues pruned to eliminate duplicates J: 10 9.739 1.959 0.465 0.603 0.889 0.556 CB 1.153 8 residues pruned to eliminate duplicates K: 11 8.401 2.003 0.084 0.446 0.900 0.500 CB 1.436 11 residues pruned to eliminate duplicates L: 18 9.886 2.023 0.337 0.394 0.882 0.471 CA 1.124 19 residues pruned to eliminate duplicates M: 8 4.457 1.594 0.468 0.267 1.000 0.571 CB 0.938 8 residues pruned to eliminate duplicates N: 21 18.599 2.033 0.609 0.897 1.000 0.700 CA 0.910 O: 30 15.611 2.213 0.160 0.453 0.828 0.517 CA 1.432 32 residues pruned to eliminate duplicates P: 18 13.432 2.175 0.355 0.368 0.882 0.412 CA 1.442 19 residues pruned to eliminate duplicates Q: 25 22.862 2.124 0.635 0.884 0.917 0.708 CA 1.059 21 residues pruned to eliminate duplicates R: 12 12.503 2.128 0.561 0.507 0.818 0.636 CA 1.378 10 residues pruned to eliminate duplicates S: 10 4.316 1.807 0.002 0.451 0.667 0.222 CA 1.253 10 residues pruned to eliminate duplicates T: 23 20.702 2.118 0.423 0.870 0.909 0.545 CA 1.175 23 residues pruned to eliminate duplicates U: 26 17.055 2.055 0.313 0.899 0.880 0.440 CA 1.026 26 residues pruned to eliminate duplicates V: 12 13.028 2.131 0.401 0.505 1.000 0.636 CA 1.309 13 residues pruned to eliminate duplicates W: 6 8.049 1.751 0.263 0.789 1.000 0.800 N 1.263 6 residues pruned to eliminate duplicates X: 7 10.037 2.040 0.288 0.709 0.833 0.833 C 1.548 Y: 24 16.391 2.092 0.337 0.912 0.913 0.391 CA 0.948 24 residues pruned to eliminate duplicates Z: 18 23.185 2.166 0.610 0.921 1.000 0.647 CA 1.135 18 residues pruned to eliminate duplicates Z: 6 7.942 1.924 0.372 0.829 0.800 0.600 CA 1.265 6 residues pruned to eliminate duplicates Z: 23 14.687 2.012 0.290 0.514 0.909 0.636 CA 1.309 8 residues pruned to eliminate duplicates Z: 29 17.067 2.046 0.517 0.792 0.821 0.607 CA 0.979 29 residues pruned to eliminate duplicates Z: 23 17.297 2.101 0.601 0.511 0.909 0.545 CA 1.193 26 residues pruned to eliminate duplicates Z: 8 10.728 1.878 0.920 0.711 1.000 0.429 CA 0.928 Z: 10 5.940 1.768 0.237 0.506 0.889 0.778 CB 1.013 10 residues pruned to eliminate duplicates Z: 11 14.101 1.916 0.273 0.900 1.000 0.700 CA 1.305 11 residues pruned to eliminate duplicates Z: 19 7.271 2.093 -0.052 0.280 0.833 0.444 CA 1.328 19 residues pruned to eliminate duplicates Z: 12 9.840 2.166 0.657 0.875 0.909 0.364 CA 0.661 12 residues pruned to eliminate duplicates Z: 7 6.818 2.010 -0.136 0.847 1.000 1.000 CB 1.191 Z: 26 15.260 2.112 0.329 0.420 0.880 0.520 CA 1.343 26 residues pruned to eliminate duplicates Z: 7 8.204 1.747 0.315 0.720 0.833 0.500 CA 1.435 7 residues pruned to eliminate duplicates Z: 9 10.946 2.137 0.353 0.887 1.000 0.750 CA 0.965 9 residues pruned to eliminate duplicates Z: 11 10.067 2.079 0.155 0.486 0.900 0.500 CB 1.495 11 residues pruned to eliminate duplicates Z: 9 5.392 1.661 0.146 0.527 0.750 0.750 CB 1.301 9 residues pruned to eliminate duplicates Z: 8 3.370 1.638 0.262 0.346 0.714 0.429 CB 1.020 Z: 18 11.516 2.148 0.027 0.381 0.882 0.588 CA 1.629 18 residues pruned to eliminate duplicates Z: 46 22.178 2.078 0.327 0.628 0.911 0.489 CA 1.167 50 residues pruned to eliminate duplicates Z: 24 12.823 2.176 0.115 0.399 0.826 0.348 CA 1.485 23 residues pruned to eliminate duplicates Z: 48 22.655 2.125 0.346 0.692 0.851 0.447 CA 1.140 34 residues pruned to eliminate duplicates Z: 8 5.491 1.807 0.287 0.697 1.000 0.429 CB 0.745 7 residues pruned to eliminate duplicates Z: 6 4.949 1.956 -0.221 0.612 1.000 0.400 CA 1.306 6 residues pruned to eliminate duplicates Z: 54 21.460 2.106 0.282 0.598 0.811 0.528 CA 1.226 54 residues pruned to eliminate duplicates Z: 12 8.827 2.014 0.072 0.686 0.818 0.636 CB 1.270 12 residues pruned to eliminate duplicates Z: 9 4.717 1.702 0.146 0.343 0.875 0.625 CB 1.158 Z: 18 9.832 1.947 0.409 0.834 0.824 0.412 CA 0.792 18 residues pruned to eliminate duplicates Z: 54 24.664 2.092 0.376 0.613 0.811 0.415 CA 1.303 54 residues pruned to eliminate duplicates 6 1.879 1.416 -0.136 0.338 0.800 0.200 N 1.025 ? Z: 42 19.380 2.101 0.326 0.686 0.805 0.439 CA 1.137 42 residues pruned to eliminate duplicates Z: 7 4.247 1.480 0.443 0.827 0.667 0.667 CB 0.918 7 residues pruned to eliminate duplicates Z: 11 15.702 2.002 0.292 0.768 1.000 0.600 CA 1.514 11 residues pruned to eliminate duplicates Z: 19 14.221 1.863 0.411 0.490 1.000 0.611 CA 1.289 19 residues pruned to eliminate duplicates Z: 15 9.733 1.918 0.311 0.479 0.857 0.500 CA 1.233 15 residues pruned to eliminate duplicates Z: 7 5.334 1.695 -0.227 0.850 1.000 0.667 N 1.231 9 residues pruned to eliminate duplicates Z: 20 12.939 2.066 0.180 0.399 0.947 0.526 CA 1.430 20 residues pruned to eliminate duplicates Z: 7 5.433 1.876 0.180 0.673 0.833 0.833 CA 1.025 7 residues pruned to eliminate duplicates 6 0.856 1.118 0.153 0.434 0.800 0.400 CB 0.398 ? Z: 26 12.610 1.945 0.170 0.499 0.840 0.480 CA 1.321 26 residues pruned to eliminate duplicates Z: 10 4.506 1.543 0.197 0.324 0.778 0.444 N 1.268 10 residues pruned to eliminate duplicates Z: 15 10.178 1.870 0.518 0.489 0.714 0.286 CA 1.356 15 residues pruned to eliminate duplicates Z: 7 4.187 1.747 0.063 0.753 1.000 0.833 CB 0.735 7 residues pruned to eliminate duplicates Z: 26 15.556 2.069 0.381 0.658 0.840 0.360 CA 1.119 26 residues pruned to eliminate duplicates Z: 14 8.749 1.867 0.261 0.400 0.846 0.308 CB 1.354 13 residues pruned to eliminate duplicates Z: 6 2.457 1.769 0.004 0.313 0.800 0.400 CA 0.951 3 residues pruned to eliminate duplicates Z: 14 15.426 1.928 0.653 0.902 1.000 0.846 CA 0.957 14 residues pruned to eliminate duplicates Z: 6 2.545 1.479 0.029 0.486 1.000 0.600 CA 0.758 6 residues pruned to eliminate duplicates Z: 27 14.447 2.026 0.286 0.502 0.885 0.615 CA 1.226 14 residues pruned to eliminate duplicates Z: 6 8.615 2.091 0.152 0.848 1.000 1.000 C 1.187 6 residues pruned to eliminate duplicates Z: 15 7.308 1.927 0.132 0.472 0.857 0.714 CA 1.075 15 residues pruned to eliminate duplicates Z: 12 9.173 1.933 0.499 0.834 0.909 0.727 CA 0.787 12 residues pruned to eliminate duplicates Z: 16 11.477 1.976 0.188 0.424 0.933 0.533 CA 1.464 16 residues pruned to eliminate duplicates Z: 10 12.392 2.263 0.194 0.533 1.000 0.556 CA 1.481 10 residues pruned to eliminate duplicates Z: 7 3.891 1.677 -0.064 0.428 1.000 0.333 CB 1.090 6 residues pruned to eliminate duplicates Z: 8 2.729 1.627 -0.103 0.410 0.857 0.286 CA 0.906 8 residues pruned to eliminate duplicates Z: 8 4.554 1.749 0.194 0.563 0.857 0.429 CA 0.905 8 residues pruned to eliminate duplicates 6 1.787 1.567 -0.235 0.491 0.800 0.400 CB 0.841 ? Z: 9 8.022 2.058 0.346 0.343 0.875 0.500 CB 1.389 9 residues pruned to eliminate duplicates Z: 12 12.558 2.067 0.115 0.496 1.000 0.545 CB 1.649 12 residues pruned to eliminate duplicates Z: 13 10.730 1.996 0.521 0.916 1.000 0.750 CA 0.721 13 residues pruned to eliminate duplicates Z: 34 17.728 2.142 0.190 0.380 0.879 0.485 CB 1.566 35 residues pruned to eliminate duplicates Z: 11 6.621 1.656 0.214 0.455 0.900 0.600 N 1.211 8 residues pruned to eliminate duplicates 6 1.786 1.515 0.093 0.313 0.600 0.400 N 0.989 ? Z: 7 3.062 1.649 -0.091 0.338 0.833 0.667 N 1.195 7 residues pruned to eliminate duplicates Z: 15 7.835 1.949 0.423 0.267 0.714 0.286 CA 1.378 15 residues pruned to eliminate duplicates Z: 8 7.407 2.091 0.244 0.752 0.857 0.571 CA 1.003 8 residues pruned to eliminate duplicates Z: 28 12.058 2.039 0.066 0.451 0.926 0.481 CA 1.213 28 residues pruned to eliminate duplicates Z: 10 2.870 1.775 0.052 0.711 0.667 0.556 CA 0.635 10 residues pruned to eliminate duplicates Z: 34 15.382 2.163 0.230 0.323 0.879 0.515 CA 1.391 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 14.116 1.833 0.648 0.619 1.000 0.583 CA 1.206 11 residues pruned to eliminate duplicates Z: 10 8.234 1.769 0.562 0.511 1.000 0.444 CA 0.982 10 residues pruned to eliminate duplicates Z: 14 8.684 1.897 0.140 0.556 1.000 0.615 CA 1.055 13 residues pruned to eliminate duplicates Z: 8 8.377 1.879 0.596 0.739 1.000 0.857 CA 0.852 8 residues pruned to eliminate duplicates Z: 15 11.065 1.885 0.371 0.496 1.000 0.429 CA 1.149 15 residues pruned to eliminate duplicates Z: 13 14.667 2.072 0.540 0.592 0.917 0.333 CA 1.325 14 residues pruned to eliminate duplicates Z: 8 9.581 1.920 0.616 0.718 0.857 0.571 CB 1.118 8 residues pruned to eliminate duplicates Z: 14 12.080 1.949 0.512 0.623 0.923 0.462 CB 1.097 13 residues pruned to eliminate duplicates Z: 10 12.810 1.680 0.699 0.731 1.000 0.556 CB 1.215 10 residues pruned to eliminate duplicates Z: 12 12.027 1.951 0.432 0.598 1.000 0.455 CB 1.181 12 residues pruned to eliminate duplicates Z: 6 4.260 1.653 0.200 0.381 1.000 0.600 CA 1.091 6 residues pruned to eliminate duplicates Z: 9 17.976 2.214 0.621 0.669 1.000 0.625 CA 1.515 9 residues pruned to eliminate duplicates Z: 12 13.417 2.142 0.715 0.504 0.818 0.727 CA 1.340 12 residues pruned to eliminate duplicates Z: 6 2.312 1.860 0.614 0.195 0.800 0.200 CA 0.620 6 residues pruned to eliminate duplicates Z: 28 16.549 2.116 0.413 0.419 0.889 0.407 CA 1.303 28 residues pruned to eliminate duplicates Z: 23 16.321 2.149 0.338 0.439 0.864 0.455 CA 1.492 23 residues pruned to eliminate duplicates Z: 28 19.290 2.157 0.453 0.409 0.889 0.444 CA 1.466 30 residues pruned to eliminate duplicates Z: 8 5.179 1.814 -0.017 0.465 1.000 0.857 CB 1.137 8 residues pruned to eliminate duplicates Z: 33 21.306 2.185 0.349 0.491 0.938 0.500 CA 1.376 33 residues pruned to eliminate duplicates Z: 7 4.539 1.712 0.340 0.526 1.000 1.000 CA 0.787 7 residues pruned to eliminate duplicates Z: 17 12.589 2.219 0.111 0.521 0.938 0.625 CA 1.334 17 residues pruned to eliminate duplicates Z: 19 15.262 2.165 0.315 0.446 0.944 0.444 CA 1.414 18 residues pruned to eliminate duplicates Z: 6 3.147 1.966 0.160 0.320 0.800 0.200 CA 0.942 6 residues pruned to eliminate duplicates Z: 36 26.302 2.169 0.532 0.515 0.914 0.514 CA 1.442 36 residues pruned to eliminate duplicates Z: 6 4.015 1.728 0.374 0.348 1.000 0.200 CA 0.892 6 residues pruned to eliminate duplicates Z: 37 22.675 2.156 0.400 0.441 0.944 0.389 CA 1.408 37 residues pruned to eliminate duplicates Z: 25 14.954 2.179 0.182 0.406 0.958 0.417 CA 1.366 25 residues pruned to eliminate duplicates Z: 37 20.770 2.160 0.376 0.422 0.889 0.500 CA 1.421 37 residues pruned to eliminate duplicates Z: 36 21.310 2.108 0.296 0.415 0.914 0.457 CA 1.577 36 residues pruned to eliminate duplicates Z: 35 14.394 2.152 0.176 0.352 0.853 0.529 CA 1.341 35 residues pruned to eliminate duplicates Z: 15 12.100 2.090 0.482 0.480 0.857 0.571 CA 1.242 15 residues pruned to eliminate duplicates Z: 17 13.567 2.070 0.489 0.403 0.875 0.562 CA 1.393 15 residues pruned to eliminate duplicates Z: 6 3.682 1.471 1.006 0.462 0.800 0.600 CA 0.725 Z: 17 8.322 1.940 0.267 0.480 0.750 0.562 CA 1.151 23 residues pruned to eliminate duplicates Z: 30 16.622 2.110 0.321 0.395 0.931 0.448 CA 1.329 18 residues pruned to eliminate duplicates Z: 6 4.109 2.165 -0.165 0.293 1.000 0.400 CA 1.282 6 residues pruned to eliminate duplicates Z: 34 12.936 2.094 0.075 0.360 0.848 0.455 CA 1.370 34 residues pruned to eliminate duplicates Z: 35 13.193 2.126 0.149 0.344 0.794 0.441 CA 1.382 35 residues pruned to eliminate duplicates Z: 21 14.275 2.139 0.227 0.361 0.900 0.450 CA 1.570 21 residues pruned to eliminate duplicates Z: 25 14.630 2.113 0.194 0.312 1.000 0.417 CA 1.458 13 residues pruned to eliminate duplicates Z: 6 3.579 1.779 0.260 0.240 0.800 0.600 CA 1.206 Z: 22 11.239 2.077 0.165 0.326 0.905 0.476 CA 1.356 28 residues pruned to eliminate duplicates Z: 24 12.760 2.128 0.146 0.294 0.913 0.522 CA 1.504 24 residues pruned to eliminate duplicates Z: 22 13.242 2.184 0.125 0.334 0.952 0.381 CA 1.480 22 residues pruned to eliminate duplicates Z: 45 15.550 2.045 0.314 0.325 0.864 0.455 CA 1.225 45 residues pruned to eliminate duplicates Z: 13 10.293 2.078 0.416 0.394 0.833 0.417 CA 1.355 13 residues pruned to eliminate duplicates Z: 34 16.943 2.129 0.292 0.359 0.848 0.515 CA 1.472 34 residues pruned to eliminate duplicates Z: 31 12.127 2.050 0.218 0.360 0.867 0.467 CA 1.190 18 residues pruned to eliminate duplicates Z: 6 4.055 1.770 0.388 0.299 1.000 0.400 CA 0.923 6 residues pruned to eliminate duplicates Z: 17 13.186 2.232 0.128 0.434 0.938 0.625 CA 1.495 17 residues pruned to eliminate duplicates Z: 35 16.292 2.100 0.217 0.411 0.912 0.500 CA 1.317 29 residues pruned to eliminate duplicates Z: 8 6.776 1.805 0.163 0.526 1.000 0.857 CB 1.189 8 residues pruned to eliminate duplicates Z: 59 25.457 2.076 0.324 0.612 0.845 0.448 CA 1.295 58 residues pruned to eliminate duplicates Z: 6 6.289 1.917 0.218 0.402 1.000 0.200 CA 1.335 6 residues pruned to eliminate duplicates Z: 23 16.553 2.123 0.468 0.486 0.864 0.455 CA 1.330 23 residues pruned to eliminate duplicates Z: 31 18.471 2.048 0.356 0.777 0.900 0.600 CA 1.057 31 residues pruned to eliminate duplicates Z: 26 23.408 2.145 0.464 0.732 0.960 0.600 CA 1.261 30 residues pruned to eliminate duplicates Z: 6 4.655 1.579 0.399 0.775 0.800 0.600 CA 0.923 6 residues pruned to eliminate duplicates Z: 38 24.134 2.114 0.477 0.662 0.865 0.514 CA 1.265 38 residues pruned to eliminate duplicates Z: 31 22.537 2.160 0.605 0.651 0.900 0.533 CA 1.146 28 residues pruned to eliminate duplicates Z: 26 25.737 2.106 0.713 0.885 0.960 0.560 CA 1.073 26 residues pruned to eliminate duplicates Z: 20 13.811 2.120 0.397 0.837 0.947 0.474 CA 0.845 20 residues pruned to eliminate duplicates Z: 47 24.780 2.139 0.295 0.686 0.891 0.478 CA 1.248 47 residues pruned to eliminate duplicates Z: 24 16.057 2.129 0.458 0.832 0.957 0.652 CA 0.847 24 residues pruned to eliminate duplicates Z: 49 25.621 2.096 0.327 0.675 0.917 0.542 CA 1.235 49 residues pruned to eliminate duplicates Z: 18 16.634 2.128 0.669 0.857 0.882 0.588 CA 0.948 18 residues pruned to eliminate duplicates Z: 35 18.278 2.106 0.424 0.648 0.853 0.500 CA 1.067 35 residues pruned to eliminate duplicates Z: 18 12.805 2.086 0.703 0.834 0.941 0.647 CA 0.696 18 residues pruned to eliminate duplicates Z: 28 21.986 2.115 0.560 0.622 0.963 0.333 CA 1.186 28 residues pruned to eliminate duplicates Z: 58 27.595 2.054 0.384 0.617 0.912 0.474 CA 1.263 58 residues pruned to eliminate duplicates Z: 13 11.366 2.064 0.653 0.804 0.833 0.750 CA 0.884 13 residues pruned to eliminate duplicates Z: 16 13.346 1.982 0.567 0.664 0.800 0.467 CA 1.192 16 residues pruned to eliminate duplicates Z: 21 22.932 2.117 0.689 0.888 1.000 0.600 CA 1.034 21 residues pruned to eliminate duplicates Z: 48 23.359 2.070 0.339 0.670 0.894 0.468 CA 1.176 48 residues pruned to eliminate duplicates Z: 20 18.624 2.112 0.555 0.887 1.000 0.632 CA 0.938 20 residues pruned to eliminate duplicates Z: 35 21.118 2.141 0.475 0.629 0.853 0.353 CA 1.191 35 residues pruned to eliminate duplicates Z: 54 28.860 2.147 0.446 0.645 0.887 0.472 CA 1.258 58 residues pruned to eliminate duplicates Z: 26 17.196 2.047 0.494 0.827 0.880 0.560 CA 0.963 26 residues pruned to eliminate duplicates Z: 47 24.196 2.127 0.287 0.682 0.935 0.522 CA 1.179 47 residues pruned to eliminate duplicates Z: 27 23.409 2.156 0.454 0.793 0.962 0.538 CA 1.178 27 residues pruned to eliminate duplicates Z: 22 11.260 1.921 0.284 0.586 0.762 0.381 CA 1.204 22 residues pruned to eliminate duplicates Z: 59 26.748 2.075 0.416 0.588 0.862 0.362 CA 1.274 59 residues pruned to eliminate duplicates Z: 24 14.680 2.097 0.079 0.494 0.870 0.391 CB 1.565 22 residues pruned to eliminate duplicates Z: 6 3.027 1.780 0.007 0.256 1.000 0.400 CA 0.999 6 residues pruned to eliminate duplicates Z: 42 22.423 2.044 0.388 0.656 0.878 0.415 CA 1.216 42 residues pruned to eliminate duplicates Z: 27 15.680 2.083 0.234 0.560 0.885 0.577 CA 1.277 27 residues pruned to eliminate duplicates Z: 29 16.574 2.125 0.178 0.571 0.857 0.571 CA 1.362 29 residues pruned to eliminate duplicates Z: 42 20.165 2.127 0.200 0.666 0.854 0.488 CA 1.240 42 residues pruned to eliminate duplicates Z: 23 12.448 2.023 0.111 0.438 0.864 0.500 CB 1.458 23 residues pruned to eliminate duplicates Z: 40 20.337 2.079 0.353 0.681 0.821 0.462 CA 1.195 40 residues pruned to eliminate duplicates Z: 42 23.754 2.156 0.389 0.671 0.878 0.512 CA 1.204 42 residues pruned to eliminate duplicates Z: 19 13.145 2.093 0.227 0.532 0.889 0.667 CA 1.315 19 residues pruned to eliminate duplicates Z: 42 18.771 2.101 0.366 0.657 0.780 0.463 CA 1.132 41 residues pruned to eliminate duplicates Z: 6 5.367 1.980 0.499 0.561 0.800 0.600 CA 0.953 6 residues pruned to eliminate duplicates Z: 12 10.172 1.939 0.462 0.430 1.000 0.636 CA 1.164 12 residues pruned to eliminate duplicates Z: 46 23.376 2.085 0.398 0.700 0.867 0.400 CA 1.150 46 residues pruned to eliminate duplicates Z: 39 19.254 2.142 0.273 0.707 0.789 0.421 CA 1.202 39 residues pruned to eliminate duplicates Z: 13 10.924 2.054 0.322 0.460 0.917 0.500 CA 1.320 13 residues pruned to eliminate duplicates Z: 31 18.221 2.076 0.276 0.541 0.867 0.433 CA 1.392 31 residues pruned to eliminate duplicates 140 residues left after pruning, divided into chains as follows: A: 14 B: 36 C: 34 D: 56 CC for partial structure against native data = 13.52 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.609, Connect. = 0.732 for dens.mod. cycle 1 = 0.300, Contrast = 0.650, Connect. = 0.739 for dens.mod. cycle 2 = 0.300, Contrast = 0.760, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.773, Connect. = 0.771 for dens.mod. cycle 4 = 0.300, Contrast = 0.779, Connect. = 0.773 for dens.mod. cycle 5 = 0.300, Contrast = 0.782, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.784, Connect. = 0.777 for dens.mod. cycle 7 = 0.300, Contrast = 0.785, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.785, Connect. = 0.780 for dens.mod. cycle 9 = 0.300, Contrast = 0.786, Connect. = 0.781 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1498 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 189 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 34 20.339 2.161 0.399 0.482 0.848 0.485 CA 1.405 B: 8 20.016 2.331 0.527 0.745 1.000 0.857 CA 1.708 9 residues pruned to eliminate duplicates C: 7 8.301 1.683 0.553 0.839 0.833 0.667 N 1.162 D: 15 10.952 1.984 0.320 0.481 0.857 0.429 CA 1.329 11 residues pruned to eliminate duplicates E: 16 6.563 1.816 0.259 0.170 0.800 0.400 CB 1.383 F: 36 18.736 2.099 0.550 0.583 0.743 0.457 CA 1.210 8 residues pruned to eliminate duplicates G: 13 9.416 2.241 -0.080 0.367 1.000 0.583 CB 1.521 16 residues pruned to eliminate duplicates H: 25 16.114 1.996 0.511 0.777 0.833 0.458 CA 1.025 14 residues pruned to eliminate duplicates I: 10 5.921 1.515 0.242 0.760 0.889 0.444 CB 0.936 7 residues pruned to eliminate duplicates J: 27 17.230 2.078 0.508 0.416 0.846 0.423 CA 1.391 6 residues pruned to eliminate duplicates K: 10 9.891 2.105 0.573 0.506 0.778 0.444 CA 1.272 10 residues pruned to eliminate duplicates L: 23 17.634 2.143 0.505 0.507 0.909 0.545 CA 1.273 27 residues pruned to eliminate duplicates M: 13 13.640 1.999 0.576 0.422 1.000 0.583 CB 1.356 13 residues pruned to eliminate duplicates N: 9 6.824 1.877 0.239 0.694 0.875 0.625 CB 0.993 O: 9 4.965 1.684 -0.012 0.511 0.875 0.500 N 1.192 P: 10 9.984 1.962 0.576 0.604 0.889 0.667 CB 1.097 10 residues pruned to eliminate duplicates Q: 22 18.855 2.137 0.697 0.905 0.952 0.619 CA 0.848 23 residues pruned to eliminate duplicates R: 27 21.441 2.158 0.380 0.430 1.000 0.385 CA 1.518 33 residues pruned to eliminate duplicates S: 26 24.065 2.048 0.818 0.880 0.920 0.560 CA 1.018 24 residues pruned to eliminate duplicates T: 20 21.639 2.072 0.531 0.920 1.000 0.737 CA 1.102 20 residues pruned to eliminate duplicates U: 23 10.953 2.082 0.105 0.422 0.773 0.455 CA 1.425 23 residues pruned to eliminate duplicates V: 17 10.476 1.989 0.221 0.362 0.812 0.438 CA 1.540 16 residues pruned to eliminate duplicates W: 8 18.741 2.311 0.588 0.652 1.000 0.714 CB 1.675 8 residues pruned to eliminate duplicates X: 23 12.190 2.104 0.361 0.353 0.909 0.409 CA 1.169 13 residues pruned to eliminate duplicates Y: 15 5.966 1.961 -0.140 0.444 0.786 0.500 CA 1.275 15 residues pruned to eliminate duplicates Z: 6 8.352 1.942 0.292 0.752 0.800 0.800 N 1.486 6 residues pruned to eliminate duplicates Z: 22 20.245 2.068 0.675 0.768 0.762 0.429 CA 1.320 22 residues pruned to eliminate duplicates Z: 38 24.725 2.140 0.502 0.443 0.919 0.595 CA 1.459 38 residues pruned to eliminate duplicates Z: 14 14.038 2.052 0.141 0.734 0.923 0.538 CA 1.459 14 residues pruned to eliminate duplicates Z: 6 7.882 1.748 0.205 0.802 1.000 0.600 CA 1.286 6 residues pruned to eliminate duplicates Z: 8 10.195 1.983 0.552 0.614 0.857 0.714 CA 1.311 8 residues pruned to eliminate duplicates Z: 8 4.582 2.080 -0.050 0.819 0.571 0.429 CA 1.163 8 residues pruned to eliminate duplicates Z: 27 24.490 2.143 0.592 0.826 0.885 0.423 CA 1.200 27 residues pruned to eliminate duplicates Z: 30 27.659 2.031 0.803 0.853 0.931 0.517 CA 1.114 30 residues pruned to eliminate duplicates Z: 19 15.779 2.054 0.554 0.879 0.889 0.500 CA 0.951 19 residues pruned to eliminate duplicates Z: 39 17.804 2.086 0.300 0.401 0.868 0.395 CA 1.362 38 residues pruned to eliminate duplicates Z: 6 11.198 1.765 0.730 0.861 1.000 0.800 CA 1.206 6 residues pruned to eliminate duplicates Z: 6 5.950 1.994 0.062 0.742 0.800 0.800 CB 1.264 6 residues pruned to eliminate duplicates Z: 6 5.983 1.950 -0.170 0.768 1.000 1.000 CB 1.304 Z: 16 12.906 2.160 0.329 0.892 1.000 0.733 CA 0.834 16 residues pruned to eliminate duplicates Z: 35 14.184 2.029 0.331 0.346 0.853 0.471 CA 1.248 34 residues pruned to eliminate duplicates Z: 16 13.775 2.034 0.151 0.571 0.933 0.600 CA 1.520 16 residues pruned to eliminate duplicates Z: 6 3.850 1.843 -0.118 0.628 1.000 0.800 C 0.939 Z: 12 7.403 2.105 0.183 0.388 0.818 0.455 CA 1.234 12 residues pruned to eliminate duplicates Z: 12 8.529 1.977 -0.012 0.470 1.000 0.727 CA 1.358 12 residues pruned to eliminate duplicates Z: 22 13.137 1.999 0.312 0.582 0.762 0.524 CA 1.326 22 residues pruned to eliminate duplicates Z: 36 19.164 2.128 0.307 0.629 0.829 0.429 CA 1.245 36 residues pruned to eliminate duplicates Z: 10 5.109 2.068 0.016 0.356 0.778 0.556 CA 1.218 10 residues pruned to eliminate duplicates Z: 7 5.693 2.115 -0.281 0.816 0.833 0.667 CA 1.394 7 residues pruned to eliminate duplicates Z: 6 7.745 1.909 0.188 0.824 1.000 0.600 CB 1.153 Z: 6 4.307 1.917 0.265 0.280 0.800 0.600 N 1.272 6 residues pruned to eliminate duplicates Z: 8 7.669 1.773 0.113 0.697 1.000 0.571 CA 1.226 Z: 10 10.938 1.718 0.697 0.790 1.000 0.667 CA 0.969 Z: 8 12.462 2.258 0.531 0.577 0.857 0.714 CA 1.476 8 residues pruned to eliminate duplicates Z: 35 13.274 2.014 0.193 0.389 0.824 0.500 CA 1.294 21 residues pruned to eliminate duplicates Z: 9 4.195 1.389 0.138 0.421 1.000 0.500 CB 1.019 Z: 19 11.874 1.897 0.487 0.497 0.833 0.722 CA 1.194 19 residues pruned to eliminate duplicates Z: 19 15.366 2.000 0.403 0.462 0.944 0.611 CB 1.421 19 residues pruned to eliminate duplicates Z: 9 6.098 2.001 -0.004 0.865 0.875 0.750 CA 0.906 9 residues pruned to eliminate duplicates Z: 22 10.335 2.108 -0.036 0.318 0.857 0.333 CB 1.584 22 residues pruned to eliminate duplicates Z: 16 10.575 2.041 0.316 0.373 0.733 0.333 CA 1.588 17 residues pruned to eliminate duplicates Z: 17 10.739 2.025 0.244 0.362 0.875 0.438 CA 1.412 7 residues pruned to eliminate duplicates Z: 6 4.515 1.346 0.503 0.631 0.800 0.600 CA 1.103 5 residues pruned to eliminate duplicates Z: 6 2.048 1.518 0.127 0.299 0.800 0.400 C 0.838 Z: 28 17.236 2.094 0.390 0.417 0.852 0.481 CA 1.459 28 residues pruned to eliminate duplicates Z: 18 13.618 2.025 0.683 0.476 0.882 0.588 CA 1.125 18 residues pruned to eliminate duplicates Z: 13 7.951 2.113 0.096 0.500 0.833 0.583 CA 1.190 13 residues pruned to eliminate duplicates Z: 7 2.771 1.478 0.123 0.362 0.833 0.333 CB 0.949 7 residues pruned to eliminate duplicates Z: 6 5.450 2.096 -0.078 0.856 0.800 0.800 CA 1.162 6 residues pruned to eliminate duplicates Z: 6 5.782 2.066 -0.315 0.802 1.000 0.600 C 1.404 6 residues pruned to eliminate duplicates Z: 7 5.074 1.434 0.738 0.512 1.000 0.500 CA 0.822 Z: 21 19.596 2.141 0.447 0.885 0.950 0.550 CA 1.075 21 residues pruned to eliminate duplicates Z: 24 19.887 2.066 0.561 0.875 1.000 0.609 CA 0.936 24 residues pruned to eliminate duplicates Z: 18 19.010 2.027 0.584 0.825 0.941 0.588 CA 1.152 18 residues pruned to eliminate duplicates Z: 14 9.705 1.985 0.131 0.449 0.846 0.615 CA 1.493 14 residues pruned to eliminate duplicates Z: 6 6.684 1.927 0.047 0.851 1.000 1.000 N 1.096 6 residues pruned to eliminate duplicates Z: 22 13.551 2.107 0.485 0.855 0.810 0.381 CA 0.862 22 residues pruned to eliminate duplicates Z: 9 9.249 1.875 0.353 0.601 0.875 0.500 CB 1.339 9 residues pruned to eliminate duplicates Z: 8 4.949 1.618 0.124 0.646 0.857 0.286 CA 1.047 Z: 8 5.093 1.910 -0.074 0.592 1.000 0.714 C 0.997 8 residues pruned to eliminate duplicates Z: 20 10.463 2.068 0.216 0.873 0.895 0.579 CA 0.777 20 residues pruned to eliminate duplicates Z: 7 8.163 2.047 0.754 0.827 0.667 0.333 CA 1.049 7 residues pruned to eliminate duplicates Z: 9 9.478 1.814 0.465 0.658 1.000 0.500 CB 1.089 9 residues pruned to eliminate duplicates Z: 8 8.733 2.161 0.245 0.306 1.000 0.571 CA 1.523 8 residues pruned to eliminate duplicates Z: 6 6.283 1.918 -0.088 0.750 1.000 0.600 C 1.285 5 residues pruned to eliminate duplicates Z: 10 5.306 2.069 -0.231 0.384 0.889 0.556 CA 1.414 10 residues pruned to eliminate duplicates Z: 15 8.800 2.001 0.057 0.575 0.857 0.357 CA 1.207 15 residues pruned to eliminate duplicates Z: 6 2.330 1.427 -0.030 0.551 1.000 0.800 CB 0.716 6 residues pruned to eliminate duplicates Z: 19 10.478 2.015 0.367 0.858 0.944 0.778 CA 0.699 19 residues pruned to eliminate duplicates Z: 16 16.618 1.993 0.513 0.556 1.000 0.467 CA 1.348 16 residues pruned to eliminate duplicates Z: 9 7.364 1.906 0.278 0.618 0.750 0.750 CA 1.274 8 residues pruned to eliminate duplicates Z: 54 29.463 2.108 0.411 0.661 0.906 0.396 CA 1.295 54 residues pruned to eliminate duplicates Z: 35 12.472 2.050 0.189 0.376 0.853 0.471 CA 1.174 36 residues pruned to eliminate duplicates Z: 6 2.679 2.011 0.361 0.300 0.600 0.600 CB 0.912 Z: 31 23.687 2.139 0.549 0.746 0.900 0.467 CA 1.164 31 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 6.899 1.862 0.055 0.480 0.917 0.667 CA 1.129 16 residues pruned to eliminate duplicates Z: 6 3.129 1.450 0.440 0.434 0.800 0.600 N 0.897 6 residues pruned to eliminate duplicates Z: 14 12.246 1.989 0.527 0.590 0.923 0.462 CB 1.112 14 residues pruned to eliminate duplicates Z: 9 8.980 1.702 0.513 0.739 1.000 0.250 CA 0.995 9 residues pruned to eliminate duplicates Z: 14 14.048 2.013 0.469 0.593 0.923 0.385 CB 1.307 14 residues pruned to eliminate duplicates Z: 9 7.512 1.777 0.449 0.758 0.875 0.625 CB 0.937 9 residues pruned to eliminate duplicates Z: 14 12.235 1.977 0.439 0.595 0.923 0.462 CB 1.180 15 residues pruned to eliminate duplicates Z: 9 7.978 1.660 0.653 0.775 1.000 0.625 CB 0.806 9 residues pruned to eliminate duplicates Z: 15 12.123 1.898 0.486 0.571 0.929 0.500 CB 1.156 15 residues pruned to eliminate duplicates Z: 14 9.492 1.947 0.403 0.558 1.000 0.538 CB 0.911 14 residues pruned to eliminate duplicates Z: 13 13.331 1.969 0.483 0.582 1.000 0.583 CB 1.218 13 residues pruned to eliminate duplicates Z: 9 13.764 2.261 0.490 0.559 0.875 0.500 N 1.559 10 residues pruned to eliminate duplicates Z: 6 2.315 1.528 0.256 0.232 0.600 0.000 N 1.228 6 residues pruned to eliminate duplicates Z: 11 9.934 2.081 0.476 0.480 0.700 0.500 N 1.490 11 residues pruned to eliminate duplicates Z: 10 10.118 2.106 0.524 0.446 0.778 0.556 N 1.428 10 residues pruned to eliminate duplicates Z: 9 14.713 2.219 0.533 0.586 0.875 0.625 CA 1.609 9 residues pruned to eliminate duplicates Z: 37 23.364 2.184 0.403 0.476 0.917 0.389 CA 1.421 37 residues pruned to eliminate duplicates Z: 23 21.236 2.189 0.626 0.521 0.909 0.545 CA 1.370 23 residues pruned to eliminate duplicates Z: 27 21.127 2.206 0.527 0.520 0.923 0.538 CA 1.306 27 residues pruned to eliminate duplicates Z: 38 24.435 2.149 0.511 0.452 0.919 0.486 CA 1.414 38 residues pruned to eliminate duplicates Z: 6 4.598 1.867 0.745 0.296 1.000 0.400 CA 0.792 6 residues pruned to eliminate duplicates Z: 16 12.514 2.032 0.475 0.461 0.867 0.533 CA 1.294 16 residues pruned to eliminate duplicates Z: 37 27.691 2.192 0.579 0.485 0.917 0.472 CA 1.477 37 residues pruned to eliminate duplicates Z: 6 3.699 1.471 0.254 0.473 1.000 1.000 CA 0.921 6 residues pruned to eliminate duplicates Z: 26 20.342 2.107 0.464 0.555 0.880 0.640 CA 1.421 26 residues pruned to eliminate duplicates Z: 6 3.662 1.440 0.155 0.342 1.000 0.200 CB 1.170 6 residues pruned to eliminate duplicates Z: 29 21.751 2.166 0.486 0.444 0.929 0.571 CA 1.456 29 residues pruned to eliminate duplicates Z: 14 10.699 2.130 0.387 0.468 0.923 0.462 CA 1.124 14 residues pruned to eliminate duplicates Z: 28 17.036 2.144 0.462 0.435 0.852 0.481 CA 1.314 28 residues pruned to eliminate duplicates Z: 16 12.814 2.080 0.404 0.501 0.933 0.667 CA 1.212 16 residues pruned to eliminate duplicates Z: 24 20.604 2.214 0.398 0.524 0.913 0.522 CA 1.485 24 residues pruned to eliminate duplicates Z: 19 14.639 2.245 0.177 0.443 0.944 0.389 CA 1.466 19 residues pruned to eliminate duplicates Z: 34 17.821 2.163 0.302 0.546 0.879 0.515 CA 1.199 34 residues pruned to eliminate duplicates Z: 19 14.061 2.177 0.220 0.471 0.889 0.389 CA 1.445 19 residues pruned to eliminate duplicates Z: 36 24.042 2.223 0.358 0.475 0.914 0.514 CA 1.510 36 residues pruned to eliminate duplicates Z: 23 19.029 2.262 0.372 0.432 0.909 0.409 CA 1.544 23 residues pruned to eliminate duplicates Z: 27 16.160 2.082 0.345 0.356 0.923 0.308 CA 1.432 27 residues pruned to eliminate duplicates Z: 20 16.960 2.168 0.316 0.421 1.000 0.368 CA 1.481 20 residues pruned to eliminate duplicates Z: 6 9.455 1.956 0.673 0.392 1.000 0.400 CB 1.448 6 residues pruned to eliminate duplicates Z: 38 22.328 2.170 0.445 0.444 0.919 0.541 CA 1.350 38 residues pruned to eliminate duplicates Z: 37 20.425 2.138 0.335 0.443 0.889 0.500 CA 1.423 37 residues pruned to eliminate duplicates Z: 38 23.269 2.169 0.387 0.447 0.919 0.541 CA 1.461 38 residues pruned to eliminate duplicates Z: 22 13.912 2.169 0.256 0.319 0.905 0.476 CA 1.504 9 residues pruned to eliminate duplicates Z: 6 4.742 1.778 0.388 0.413 1.000 0.400 CA 0.942 Z: 7 8.054 1.827 0.509 0.432 1.000 1.000 CB 1.279 7 residues pruned to eliminate duplicates Z: 9 5.104 2.080 0.189 0.310 0.750 0.375 CA 1.201 9 residues pruned to eliminate duplicates Z: 57 28.580 2.107 0.336 0.623 0.875 0.446 CA 1.381 57 residues pruned to eliminate duplicates Z: 57 31.257 2.125 0.455 0.641 0.893 0.464 CA 1.326 60 residues pruned to eliminate duplicates Z: 13 16.005 2.048 0.716 0.775 0.917 0.500 CA 1.125 13 residues pruned to eliminate duplicates Z: 16 12.989 2.122 0.367 0.351 0.933 0.333 CA 1.456 16 residues pruned to eliminate duplicates Z: 16 13.395 2.185 0.468 0.422 0.800 0.400 CA 1.461 16 residues pruned to eliminate duplicates Z: 20 18.656 2.185 0.611 0.902 0.947 0.474 CA 0.916 20 residues pruned to eliminate duplicates Z: 42 25.702 2.140 0.491 0.627 0.878 0.317 CA 1.271 42 residues pruned to eliminate duplicates Z: 54 29.514 2.138 0.381 0.651 0.925 0.377 CA 1.290 54 residues pruned to eliminate duplicates Z: 34 28.441 2.198 0.622 0.712 0.939 0.606 CA 1.220 34 residues pruned to eliminate duplicates Z: 23 24.461 2.188 0.631 0.917 0.909 0.682 CA 1.134 23 residues pruned to eliminate duplicates Z: 52 26.639 2.144 0.311 0.562 0.941 0.569 CA 1.327 52 residues pruned to eliminate duplicates Z: 36 29.108 2.180 0.551 0.700 0.943 0.457 CA 1.287 36 residues pruned to eliminate duplicates Z: 35 24.271 2.121 0.457 0.719 0.912 0.353 CA 1.212 35 residues pruned to eliminate duplicates Z: 35 21.655 2.155 0.445 0.636 0.912 0.382 CA 1.151 35 residues pruned to eliminate duplicates Z: 47 23.584 2.117 0.313 0.685 0.935 0.348 CA 1.129 47 residues pruned to eliminate duplicates Z: 29 14.685 2.064 0.471 0.573 0.750 0.250 CA 1.136 29 residues pruned to eliminate duplicates Z: 19 16.410 2.181 0.675 0.861 0.778 0.444 CA 1.000 19 residues pruned to eliminate duplicates Z: 35 22.541 2.177 0.492 0.656 0.882 0.500 CA 1.167 35 residues pruned to eliminate duplicates Z: 22 17.663 2.130 0.329 0.713 0.905 0.429 CA 1.241 22 residues pruned to eliminate duplicates Z: 48 21.784 2.055 0.350 0.674 0.809 0.404 CA 1.208 48 residues pruned to eliminate duplicates Z: 35 24.947 2.147 0.664 0.647 0.912 0.441 CA 1.144 35 residues pruned to eliminate duplicates Z: 51 26.687 2.032 0.389 0.683 0.920 0.480 CA 1.228 46 residues pruned to eliminate duplicates Z: 11 11.865 2.033 0.230 0.763 0.800 0.500 CA 1.485 11 residues pruned to eliminate duplicates Z: 36 21.846 2.083 0.459 0.714 0.800 0.343 CA 1.251 36 residues pruned to eliminate duplicates Z: 49 27.571 2.109 0.452 0.666 0.896 0.417 CA 1.244 49 residues pruned to eliminate duplicates Z: 48 25.712 2.098 0.455 0.698 0.851 0.362 CA 1.205 48 residues pruned to eliminate duplicates Z: 38 24.371 2.084 0.318 0.663 0.946 0.486 CA 1.326 38 residues pruned to eliminate duplicates Z: 42 22.727 2.104 0.428 0.639 0.878 0.439 CA 1.182 42 residues pruned to eliminate duplicates Z: 43 24.466 2.160 0.338 0.646 0.833 0.429 CA 1.368 43 residues pruned to eliminate duplicates Z: 23 12.193 1.998 0.248 0.494 0.818 0.455 CA 1.282 23 residues pruned to eliminate duplicates Z: 47 24.099 2.117 0.363 0.695 0.783 0.326 CA 1.317 47 residues pruned to eliminate duplicates Z: 40 20.266 2.154 0.341 0.679 0.846 0.436 CA 1.126 40 residues pruned to eliminate duplicates Z: 28 19.749 2.129 0.427 0.756 0.852 0.370 CA 1.170 28 residues pruned to eliminate duplicates Z: 57 22.356 2.092 0.386 0.575 0.768 0.446 CA 1.249 57 residues pruned to eliminate duplicates Z: 23 13.330 2.102 0.115 0.468 0.864 0.545 CA 1.451 23 residues pruned to eliminate duplicates Z: 22 12.882 2.083 0.061 0.487 0.952 0.429 CA 1.353 22 residues pruned to eliminate duplicates Z: 54 28.745 2.156 0.425 0.594 0.868 0.434 CA 1.353 54 residues pruned to eliminate duplicates Z: 21 16.450 2.103 0.177 0.502 1.000 0.550 CB 1.483 21 residues pruned to eliminate duplicates Z: 29 16.808 2.031 0.243 0.550 0.893 0.500 CA 1.341 29 residues pruned to eliminate duplicates Z: 42 22.747 2.110 0.397 0.701 0.829 0.488 CA 1.211 42 residues pruned to eliminate duplicates Z: 41 21.427 2.135 0.267 0.684 0.875 0.500 CA 1.208 41 residues pruned to eliminate duplicates Z: 23 13.049 2.008 0.113 0.481 0.909 0.636 CA 1.396 23 residues pruned to eliminate duplicates Z: 35 18.782 2.099 0.362 0.617 0.824 0.500 CA 1.226 35 residues pruned to eliminate duplicates Z: 56 28.419 2.148 0.437 0.602 0.836 0.436 CA 1.347 56 residues pruned to eliminate duplicates Z: 46 22.516 2.112 0.291 0.674 0.867 0.422 CA 1.210 46 residues pruned to eliminate duplicates Z: 42 22.840 2.127 0.318 0.665 0.902 0.561 CA 1.211 42 residues pruned to eliminate duplicates Z: 8 12.006 2.097 0.370 0.488 1.000 0.429 CB 1.599 8 residues pruned to eliminate duplicates 140 residues left after pruning, divided into chains as follows: A: 14 B: 37 C: 34 D: 55 CC for partial structure against native data = 13.57 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.606, Connect. = 0.731 for dens.mod. cycle 1 = 0.300, Contrast = 0.645, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.754, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.769, Connect. = 0.770 for dens.mod. cycle 4 = 0.300, Contrast = 0.776, Connect. = 0.772 for dens.mod. cycle 5 = 0.300, Contrast = 0.778, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.780, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.781, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.782, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.782, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1525 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 188 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 11.249 1.938 0.486 0.599 0.900 0.600 N 1.249 B: 7 11.557 2.172 0.522 0.704 0.833 0.833 N 1.422 8 residues pruned to eliminate duplicates C: 11 9.305 2.092 0.347 0.615 1.000 0.600 CA 0.936 D: 10 12.003 2.168 0.229 0.660 1.000 0.667 CA 1.295 E: 8 5.472 1.852 0.379 0.541 0.571 0.571 CA 1.361 8 residues pruned to eliminate duplicates F: 16 9.057 2.067 0.170 0.414 0.867 0.467 CA 1.221 G: 6 8.062 1.902 0.078 0.807 1.000 0.600 CA 1.345 H: 7 7.275 1.733 0.347 0.691 0.833 0.667 CB 1.281 7 residues pruned to eliminate duplicates I: 26 19.322 2.083 0.486 0.486 0.920 0.600 CA 1.378 28 residues pruned to eliminate duplicates J: 24 20.102 2.102 0.583 0.883 0.913 0.565 CA 0.998 K: 7 6.322 1.623 0.355 0.842 0.833 0.833 N 1.049 6 residues pruned to eliminate duplicates L: 14 9.005 2.005 0.075 0.549 0.846 0.538 CA 1.306 M: 15 9.047 1.921 0.193 0.401 0.857 0.429 CB 1.367 N: 9 10.302 2.173 0.337 0.567 0.875 0.500 CB 1.344 9 residues pruned to eliminate duplicates O: 12 9.376 1.943 0.519 0.556 0.909 0.636 CA 0.998 12 residues pruned to eliminate duplicates P: 18 11.792 2.104 0.070 0.371 0.882 0.529 CB 1.653 10 residues pruned to eliminate duplicates Q: 44 24.095 2.115 0.326 0.625 0.907 0.372 CA 1.284 33 residues pruned to eliminate duplicates R: 21 17.017 2.138 0.437 0.399 0.900 0.400 CA 1.532 17 residues pruned to eliminate duplicates S: 30 19.530 2.126 0.415 0.418 0.931 0.414 CA 1.411 30 residues pruned to eliminate duplicates T: 29 20.544 2.004 0.527 0.823 0.964 0.464 CA 0.994 29 residues pruned to eliminate duplicates U: 12 12.254 2.090 0.396 0.906 0.909 0.545 CA 0.990 12 residues pruned to eliminate duplicates 6 1.997 1.559 -0.183 0.299 0.800 0.400 CB 1.097 ? V: 13 9.620 1.989 0.471 0.786 0.917 0.833 CA 0.805 13 residues pruned to eliminate duplicates W: 6 7.213 2.004 -0.002 0.823 0.800 0.600 C 1.523 X: 15 11.900 2.032 0.416 0.453 0.929 0.643 CA 1.250 15 residues pruned to eliminate duplicates Y: 23 14.703 2.138 0.254 0.435 0.818 0.409 CA 1.529 23 residues pruned to eliminate duplicates Z: 39 20.379 2.112 0.306 0.420 0.895 0.474 CA 1.457 39 residues pruned to eliminate duplicates Z: 23 16.890 2.105 0.546 0.531 0.909 0.636 CA 1.180 23 residues pruned to eliminate duplicates Z: 17 14.948 2.230 0.172 0.503 1.000 0.750 CA 1.425 17 residues pruned to eliminate duplicates Z: 11 8.296 2.121 0.285 0.549 0.800 0.400 CA 1.147 11 residues pruned to eliminate duplicates Z: 8 6.980 1.799 0.521 0.776 0.857 0.571 CA 0.881 8 residues pruned to eliminate duplicates Z: 12 10.086 1.859 0.140 0.587 1.000 0.636 CB 1.320 12 residues pruned to eliminate duplicates Z: 15 14.701 1.942 0.452 0.850 1.000 0.643 CA 1.032 15 residues pruned to eliminate duplicates Z: 35 16.104 1.945 0.193 0.445 0.971 0.529 CB 1.299 32 residues pruned to eliminate duplicates Z: 18 13.015 1.800 0.560 0.879 0.882 0.824 CA 0.924 18 residues pruned to eliminate duplicates Z: 25 18.596 2.059 0.394 0.859 0.958 0.583 CA 1.015 25 residues pruned to eliminate duplicates Z: 38 23.188 2.176 0.297 0.472 0.946 0.541 CA 1.468 38 residues pruned to eliminate duplicates Z: 11 8.106 1.881 0.347 0.539 0.800 0.600 CB 1.217 9 residues pruned to eliminate duplicates Z: 22 11.146 2.067 0.053 0.344 0.905 0.476 CB 1.464 22 residues pruned to eliminate duplicates Z: 22 16.368 2.146 0.363 0.861 0.762 0.381 CA 1.178 22 residues pruned to eliminate duplicates Z: 6 3.383 1.667 0.063 0.720 0.800 0.600 CA 0.875 Z: 27 19.725 2.119 0.566 0.814 0.885 0.538 CA 1.003 27 residues pruned to eliminate duplicates Z: 17 15.877 2.090 0.673 0.887 0.875 0.312 CA 0.935 17 residues pruned to eliminate duplicates Z: 6 6.636 1.758 0.251 0.840 1.000 0.800 CB 1.006 Z: 16 15.316 2.035 0.392 0.397 0.933 0.333 CB 1.668 16 residues pruned to eliminate duplicates Z: 21 14.712 2.037 0.090 0.586 1.000 0.500 CA 1.364 20 residues pruned to eliminate duplicates Z: 10 7.787 1.692 0.659 0.676 0.889 0.667 CA 0.885 7 residues pruned to eliminate duplicates Z: 34 23.832 2.172 0.401 0.744 0.939 0.545 CA 1.166 34 residues pruned to eliminate duplicates Z: 30 19.807 2.108 0.596 0.467 0.862 0.517 CA 1.312 30 residues pruned to eliminate duplicates Z: 9 11.110 2.206 0.326 0.877 0.875 0.375 CA 1.115 9 residues pruned to eliminate duplicates Z: 10 9.735 1.990 0.526 0.849 0.889 0.778 CA 0.891 10 residues pruned to eliminate duplicates Z: 34 11.494 2.067 -0.080 0.379 0.818 0.394 CA 1.463 22 residues pruned to eliminate duplicates Z: 9 3.642 1.539 0.836 0.186 0.750 0.500 CB 0.886 Z: 24 16.919 2.097 0.502 0.883 0.870 0.478 CA 0.932 24 residues pruned to eliminate duplicates Z: 20 12.912 2.013 0.238 0.448 0.947 0.526 CA 1.323 19 residues pruned to eliminate duplicates Z: 10 13.479 2.114 0.593 0.855 1.000 0.667 CA 0.985 10 residues pruned to eliminate duplicates Z: 9 3.174 1.595 0.245 0.478 0.750 0.625 CB 0.770 14 residues pruned to eliminate duplicates Z: 13 9.298 1.990 0.355 0.467 0.833 0.583 CA 1.236 13 residues pruned to eliminate duplicates Z: 26 15.999 2.100 0.460 0.484 0.840 0.680 CA 1.262 26 residues pruned to eliminate duplicates Z: 6 2.531 1.746 0.003 0.336 0.600 0.400 CB 1.290 6 residues pruned to eliminate duplicates Z: 8 2.362 1.383 0.000 0.399 0.857 0.571 CB 0.838 Z: 10 6.092 2.018 0.100 0.407 0.889 0.556 CB 1.136 10 residues pruned to eliminate duplicates Z: 19 12.776 2.051 0.206 0.524 1.000 0.611 CA 1.189 19 residues pruned to eliminate duplicates Z: 12 7.121 2.048 0.241 0.484 0.909 0.455 CA 0.944 12 residues pruned to eliminate duplicates 6 1.000 1.289 0.480 0.246 0.400 0.400 CB 0.785 ? Z: 21 11.501 2.049 0.100 0.368 0.900 0.450 CB 1.462 21 residues pruned to eliminate duplicates Z: 6 6.937 1.966 -0.050 0.791 1.000 0.800 C 1.286 6 residues pruned to eliminate duplicates Z: 20 15.403 2.115 0.595 0.678 0.684 0.316 CA 1.300 20 residues pruned to eliminate duplicates Z: 52 24.373 2.091 0.355 0.620 0.882 0.373 CA 1.219 52 residues pruned to eliminate duplicates Z: 8 3.750 1.388 0.804 0.603 0.714 0.429 CB 0.718 Z: 7 2.916 1.642 0.122 0.235 0.667 0.500 O 1.319 7 residues pruned to eliminate duplicates Z: 19 14.798 2.039 0.469 0.893 0.889 0.611 CA 0.941 19 residues pruned to eliminate duplicates Z: 13 11.719 2.100 0.068 0.454 1.000 0.750 CA 1.581 13 residues pruned to eliminate duplicates Z: 26 18.925 2.091 0.673 0.807 0.760 0.400 CA 1.089 26 residues pruned to eliminate duplicates Z: 10 8.299 1.977 0.307 0.517 0.778 0.556 N 1.354 10 residues pruned to eliminate duplicates Z: 15 12.856 2.095 0.604 0.880 0.857 0.571 CA 0.864 15 residues pruned to eliminate duplicates Z: 6 5.098 1.806 -0.044 0.785 1.000 1.000 C 1.028 6 residues pruned to eliminate duplicates Z: 23 17.726 2.136 0.552 0.876 0.909 0.500 CA 0.911 23 residues pruned to eliminate duplicates Z: 9 9.811 1.905 0.391 0.772 0.875 0.625 CA 1.176 9 residues pruned to eliminate duplicates Z: 6 8.086 1.867 0.655 0.783 0.800 0.600 CA 1.140 6 residues pruned to eliminate duplicates Z: 6 6.540 1.920 0.017 0.811 1.000 1.000 CB 1.142 6 1.325 1.381 0.708 0.420 0.600 0.400 CB 0.455 ? Z: 14 10.469 2.024 0.293 0.743 1.000 0.692 CA 0.893 14 residues pruned to eliminate duplicates Z: 7 7.280 1.527 0.802 0.521 1.000 0.500 CB 1.057 Z: 9 3.285 1.480 0.140 0.372 0.875 0.250 CB 0.902 Z: 6 4.075 1.804 0.253 0.266 1.000 0.200 N 1.052 Z: 9 13.177 1.936 0.652 0.899 1.000 0.750 CA 1.041 9 residues pruned to eliminate duplicates Z: 24 18.522 2.091 0.691 0.915 0.913 0.391 CA 0.845 24 residues pruned to eliminate duplicates Z: 8 3.072 1.359 0.312 0.275 1.000 0.571 CA 0.841 Z: 7 3.176 1.661 0.030 0.248 0.833 0.167 CB 1.216 Z: 28 11.540 2.111 0.050 0.335 0.815 0.481 CA 1.472 28 residues pruned to eliminate duplicates 6 1.946 1.581 -0.024 0.295 0.800 0.600 CB 0.887 ? Using tripeptides from previous cycle as seeds Z: 14 12.117 2.044 0.214 0.579 1.000 0.538 CB 1.255 9 residues pruned to eliminate duplicates Z: 6 6.797 1.767 0.526 0.428 1.000 0.600 CA 1.215 11 residues pruned to eliminate duplicates Z: 12 6.733 1.823 0.008 0.570 0.909 0.545 CB 1.135 12 residues pruned to eliminate duplicates Z: 14 13.034 2.038 0.374 0.564 0.923 0.385 CB 1.315 17 residues pruned to eliminate duplicates Z: 7 7.422 1.671 0.094 0.790 1.000 0.667 N 1.285 7 residues pruned to eliminate duplicates Z: 14 12.910 2.059 0.338 0.585 1.000 0.538 CB 1.198 14 residues pruned to eliminate duplicates Z: 9 6.519 1.729 0.414 0.781 0.875 0.625 CB 0.841 9 residues pruned to eliminate duplicates Z: 14 15.540 2.044 0.559 0.592 1.000 0.538 CB 1.238 14 residues pruned to eliminate duplicates Z: 11 8.578 1.660 0.632 0.687 0.900 0.500 CA 0.937 10 residues pruned to eliminate duplicates Z: 9 8.885 1.807 0.652 0.698 0.875 0.625 CA 1.004 9 residues pruned to eliminate duplicates Z: 14 11.842 2.031 0.338 0.580 0.923 0.385 CB 1.212 15 residues pruned to eliminate duplicates Z: 6 3.467 1.672 0.219 0.334 1.000 0.400 CB 0.912 6 residues pruned to eliminate duplicates Z: 37 24.870 2.212 0.376 0.460 0.944 0.611 CA 1.501 39 residues pruned to eliminate duplicates Z: 6 5.081 1.853 0.974 0.284 0.800 0.600 CA 0.991 6 residues pruned to eliminate duplicates Z: 37 26.550 2.233 0.408 0.479 0.944 0.611 CA 1.522 38 residues pruned to eliminate duplicates Z: 7 4.197 1.583 1.029 0.288 0.833 0.833 CA 0.812 7 residues pruned to eliminate duplicates Z: 38 25.167 2.216 0.408 0.465 0.946 0.595 CA 1.453 38 residues pruned to eliminate duplicates Z: 6 4.909 1.566 0.282 0.467 1.000 0.600 CA 1.131 6 residues pruned to eliminate duplicates Z: 19 12.141 1.967 0.393 0.441 0.778 0.556 CA 1.427 19 residues pruned to eliminate duplicates Z: 39 22.714 2.162 0.390 0.438 0.921 0.553 CA 1.419 39 residues pruned to eliminate duplicates Z: 14 11.281 2.202 0.554 0.504 0.846 0.538 CA 1.076 14 residues pruned to eliminate duplicates Z: 38 22.485 2.119 0.273 0.475 0.946 0.541 CA 1.486 38 residues pruned to eliminate duplicates Z: 20 11.532 2.070 0.253 0.432 0.842 0.421 CA 1.299 20 residues pruned to eliminate duplicates Z: 18 12.401 2.237 0.353 0.482 0.824 0.294 CA 1.228 18 residues pruned to eliminate duplicates Z: 28 21.724 2.172 0.387 0.449 0.926 0.630 CA 1.579 28 residues pruned to eliminate duplicates Z: 38 26.229 2.183 0.429 0.472 0.946 0.514 CA 1.504 38 residues pruned to eliminate duplicates Z: 39 25.047 2.144 0.450 0.434 0.921 0.474 CA 1.518 39 residues pruned to eliminate duplicates Z: 27 22.146 2.237 0.367 0.453 1.000 0.615 CA 1.490 27 residues pruned to eliminate duplicates Z: 7 6.338 1.743 0.713 0.305 1.000 0.333 CA 1.076 7 residues pruned to eliminate duplicates Z: 38 25.209 2.207 0.432 0.457 0.946 0.568 CA 1.449 38 residues pruned to eliminate duplicates Z: 38 24.575 2.208 0.414 0.428 0.919 0.486 CA 1.517 38 residues pruned to eliminate duplicates Z: 30 18.910 2.138 0.323 0.422 0.966 0.448 CA 1.394 30 residues pruned to eliminate duplicates Z: 21 13.520 2.087 0.258 0.406 0.800 0.350 CA 1.589 21 residues pruned to eliminate duplicates Z: 79 30.513 2.088 0.493 0.530 0.872 0.474 CA 1.234 93 residues pruned to eliminate duplicates Z: 6 4.546 1.682 0.329 0.242 1.000 1.000 CB 1.225 6 residues pruned to eliminate duplicates Z: 35 14.159 2.110 0.116 0.361 0.824 0.471 CB 1.454 28 residues pruned to eliminate duplicates Z: 6 4.879 1.483 0.206 0.483 1.000 0.800 CB 1.240 6 1.312 1.744 0.450 0.136 0.600 0.200 CA 0.608 ? Z: 7 4.649 1.696 0.504 0.347 0.833 0.500 CA 1.054 7 residues pruned to eliminate duplicates Z: 33 15.607 2.165 0.129 0.352 0.875 0.500 CA 1.514 23 residues pruned to eliminate duplicates Z: 7 4.921 1.426 0.668 0.391 0.833 0.333 CA 1.137 7 residues pruned to eliminate duplicates Z: 15 10.708 2.255 0.245 0.436 0.857 0.643 CA 1.270 15 residues pruned to eliminate duplicates Z: 34 13.398 2.102 0.191 0.351 0.848 0.576 CA 1.290 34 residues pruned to eliminate duplicates Z: 18 10.306 2.177 -0.169 0.393 0.941 0.529 CB 1.643 18 residues pruned to eliminate duplicates Z: 21 10.512 2.178 -0.058 0.345 0.850 0.400 CB 1.596 21 residues pruned to eliminate duplicates Z: 34 16.207 2.093 0.169 0.388 0.879 0.485 CA 1.477 34 residues pruned to eliminate duplicates Z: 46 30.286 2.151 0.469 0.690 0.933 0.422 CA 1.286 46 residues pruned to eliminate duplicates Z: 7 6.695 1.947 0.212 0.449 1.000 0.667 CB 1.220 7 residues pruned to eliminate duplicates Z: 38 19.713 2.076 0.399 0.607 0.838 0.378 CA 1.203 39 residues pruned to eliminate duplicates Z: 6 7.333 2.023 0.281 0.418 1.000 0.400 CB 1.379 6 residues pruned to eliminate duplicates Z: 20 9.920 1.987 0.326 0.302 0.895 0.316 CA 1.203 20 residues pruned to eliminate duplicates Z: 21 16.548 2.141 0.378 0.545 0.850 0.300 CA 1.411 20 residues pruned to eliminate duplicates Z: 33 21.641 2.002 0.597 0.734 0.938 0.406 CA 1.034 33 residues pruned to eliminate duplicates Z: 14 13.245 2.053 0.362 0.464 1.000 0.538 CA 1.364 14 residues pruned to eliminate duplicates Z: 48 25.348 2.109 0.383 0.685 0.894 0.383 CA 1.197 48 residues pruned to eliminate duplicates Z: 35 25.022 2.141 0.600 0.657 0.912 0.353 CA 1.187 35 residues pruned to eliminate duplicates Z: 29 23.662 2.074 0.536 0.851 0.929 0.286 CA 1.119 29 residues pruned to eliminate duplicates Z: 48 24.461 2.143 0.320 0.687 0.915 0.447 CA 1.162 48 residues pruned to eliminate duplicates Z: 48 28.509 2.119 0.425 0.683 0.872 0.468 CA 1.335 48 residues pruned to eliminate duplicates Z: 20 18.879 2.194 0.386 0.616 1.000 0.474 CA 1.276 20 residues pruned to eliminate duplicates Z: 48 25.253 2.132 0.401 0.686 0.851 0.404 CA 1.221 48 residues pruned to eliminate duplicates Z: 32 24.021 2.179 0.572 0.695 0.935 0.484 CA 1.127 32 residues pruned to eliminate duplicates Z: 47 26.096 2.134 0.393 0.708 0.891 0.478 CA 1.202 47 residues pruned to eliminate duplicates Z: 37 24.816 2.154 0.577 0.726 0.806 0.417 CA 1.233 37 residues pruned to eliminate duplicates Z: 33 22.757 2.150 0.654 0.670 0.844 0.375 CA 1.146 33 residues pruned to eliminate duplicates Z: 34 20.654 2.126 0.381 0.725 0.788 0.455 CA 1.269 34 residues pruned to eliminate duplicates Z: 17 17.233 2.115 0.595 0.799 0.812 0.438 CA 1.210 17 residues pruned to eliminate duplicates Z: 49 27.601 2.099 0.465 0.671 0.854 0.542 CA 1.295 49 residues pruned to eliminate duplicates Z: 36 21.057 2.118 0.665 0.636 0.829 0.343 CA 1.072 36 residues pruned to eliminate duplicates Z: 48 24.429 2.082 0.438 0.683 0.915 0.447 CA 1.100 48 residues pruned to eliminate duplicates Z: 42 26.327 2.122 0.513 0.673 0.951 0.390 CA 1.148 42 residues pruned to eliminate duplicates Z: 48 25.608 2.136 0.304 0.673 0.830 0.468 CA 1.378 48 residues pruned to eliminate duplicates Z: 36 20.056 2.140 0.324 0.699 0.829 0.371 CA 1.205 36 residues pruned to eliminate duplicates Z: 36 24.653 2.197 0.471 0.773 0.829 0.543 CA 1.223 36 residues pruned to eliminate duplicates Z: 57 28.430 2.134 0.471 0.630 0.893 0.411 CA 1.200 57 residues pruned to eliminate duplicates Z: 15 18.684 2.196 0.571 0.891 1.000 0.571 CA 1.041 15 residues pruned to eliminate duplicates Z: 55 28.671 2.154 0.352 0.650 0.907 0.389 CA 1.283 55 residues pruned to eliminate duplicates Z: 32 22.767 2.156 0.465 0.778 0.935 0.581 CA 1.083 32 residues pruned to eliminate duplicates Z: 47 25.700 2.161 0.358 0.641 0.870 0.413 CA 1.301 47 residues pruned to eliminate duplicates Z: 47 24.678 2.170 0.363 0.638 0.848 0.413 CA 1.274 47 residues pruned to eliminate duplicates Z: 40 16.251 2.020 0.207 0.573 0.846 0.436 CA 1.175 40 residues pruned to eliminate duplicates Z: 57 25.493 2.092 0.372 0.597 0.893 0.482 CA 1.212 57 residues pruned to eliminate duplicates Z: 43 24.386 2.101 0.423 0.708 0.857 0.452 CA 1.215 43 residues pruned to eliminate duplicates Z: 23 14.569 2.026 0.244 0.539 0.909 0.409 CA 1.304 23 residues pruned to eliminate duplicates Z: 55 27.023 2.162 0.364 0.597 0.889 0.481 CA 1.279 55 residues pruned to eliminate duplicates Z: 37 18.408 2.086 0.146 0.614 0.917 0.361 CA 1.257 37 residues pruned to eliminate duplicates Z: 34 16.402 2.074 0.310 0.544 0.848 0.364 CA 1.187 34 residues pruned to eliminate duplicates Z: 45 23.579 2.058 0.437 0.585 0.977 0.568 CA 1.133 45 residues pruned to eliminate duplicates Z: 50 22.429 2.070 0.385 0.644 0.918 0.388 CA 1.064 50 residues pruned to eliminate duplicates Z: 30 17.615 2.093 0.314 0.564 0.828 0.448 CA 1.351 30 residues pruned to eliminate duplicates Z: 56 26.116 2.142 0.421 0.605 0.927 0.582 CA 1.129 56 residues pruned to eliminate duplicates Z: 48 22.402 2.092 0.237 0.626 0.915 0.468 CA 1.225 48 residues pruned to eliminate duplicates Z: 18 11.834 2.098 0.234 0.463 0.882 0.529 CA 1.305 18 residues pruned to eliminate duplicates Z: 36 18.695 2.113 0.298 0.607 0.857 0.486 CA 1.215 36 residues pruned to eliminate duplicates Z: 22 15.184 2.043 0.216 0.501 0.952 0.429 CA 1.398 22 residues pruned to eliminate duplicates Z: 12 9.868 2.073 0.246 0.458 0.909 0.455 CA 1.323 12 residues pruned to eliminate duplicates Z: 48 24.752 2.124 0.361 0.690 0.915 0.426 CA 1.147 48 residues pruned to eliminate duplicates 138 residues left after pruning, divided into chains as follows: A: 14 B: 34 C: 90 CC for partial structure against native data = 13.13 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.624, Connect. = 0.731 for dens.mod. cycle 1 = 0.300, Contrast = 0.661, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.769, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.785, Connect. = 0.770 for dens.mod. cycle 4 = 0.300, Contrast = 0.790, Connect. = 0.772 for dens.mod. cycle 5 = 0.300, Contrast = 0.792, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.792, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.792, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.792, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.791, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1539 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 193 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 13.680 2.203 0.472 0.561 0.909 0.545 CA 1.319 B: 35 19.792 2.109 0.320 0.476 0.912 0.559 CA 1.370 C: 28 12.404 2.007 0.328 0.408 0.852 0.481 CA 1.158 13 residues pruned to eliminate duplicates D: 24 12.744 2.131 0.219 0.418 0.870 0.478 CA 1.281 24 residues pruned to eliminate duplicates E: 14 7.873 2.089 0.167 0.471 0.769 0.462 CA 1.199 12 residues pruned to eliminate duplicates F: 38 20.321 2.162 0.308 0.423 0.919 0.405 CA 1.393 36 residues pruned to eliminate duplicates G: 11 10.246 2.049 0.438 0.447 0.900 0.500 N 1.291 11 residues pruned to eliminate duplicates H: 50 22.608 2.075 0.429 0.639 0.816 0.388 CA 1.172 15 residues pruned to eliminate duplicates I: 21 10.911 1.907 0.601 0.856 0.900 0.650 CA 0.655 21 residues pruned to eliminate duplicates J: 17 9.201 1.984 0.096 0.397 0.812 0.625 CA 1.451 K: 16 10.032 2.051 0.215 0.347 0.800 0.533 CB 1.534 14 residues pruned to eliminate duplicates L: 18 8.203 1.736 0.388 0.281 0.824 0.294 CB 1.284 13 residues pruned to eliminate duplicates M: 10 12.726 2.198 0.287 0.589 1.000 0.667 CA 1.377 10 residues pruned to eliminate duplicates N: 7 3.960 1.820 -0.087 0.543 1.000 0.500 C 0.933 O: 15 14.649 2.028 0.744 0.892 0.929 0.643 CA 0.856 15 residues pruned to eliminate duplicates P: 14 12.292 2.105 0.076 0.599 0.923 0.385 CA 1.483 14 residues pruned to eliminate duplicates Q: 9 10.772 1.948 0.657 0.657 0.875 0.500 CB 1.165 8 residues pruned to eliminate duplicates R: 6 3.510 1.957 0.461 0.290 0.600 0.400 CA 1.158 S: 7 7.885 1.806 0.397 0.657 1.000 0.667 N 1.103 T: 48 24.866 2.088 0.326 0.646 0.936 0.468 CA 1.221 49 residues pruned to eliminate duplicates U: 7 6.927 2.091 0.214 0.836 1.000 0.833 CA 0.834 7 residues pruned to eliminate duplicates V: 6 7.744 2.081 0.480 0.866 0.800 0.600 CA 1.029 6 residues pruned to eliminate duplicates W: 29 18.781 2.107 0.327 0.458 0.929 0.393 CA 1.428 29 residues pruned to eliminate duplicates X: 15 11.503 2.179 0.023 0.353 1.000 0.500 CA 1.616 15 residues pruned to eliminate duplicates Y: 22 13.942 2.039 0.727 0.858 0.810 0.714 CA 0.786 22 residues pruned to eliminate duplicates 6 1.741 1.482 0.384 0.299 1.000 0.600 N 0.475 ? Z: 11 14.969 2.101 0.452 0.555 1.000 0.600 N 1.471 11 residues pruned to eliminate duplicates Z: 24 13.793 2.159 0.212 0.436 0.826 0.522 CA 1.422 24 residues pruned to eliminate duplicates Z: 15 11.051 2.190 0.069 0.430 0.929 0.643 CA 1.462 15 residues pruned to eliminate duplicates Z: 11 5.429 1.653 0.087 0.365 0.900 0.500 O 1.228 7 residues pruned to eliminate duplicates Z: 13 12.348 2.091 0.282 0.559 0.917 0.500 CA 1.370 14 residues pruned to eliminate duplicates Z: 18 11.153 2.169 0.121 0.490 0.882 0.647 CA 1.273 18 residues pruned to eliminate duplicates Z: 7 4.626 1.959 0.156 0.591 0.667 0.667 CB 1.147 7 residues pruned to eliminate duplicates Z: 34 12.702 2.050 0.029 0.410 0.848 0.485 CA 1.358 35 residues pruned to eliminate duplicates Z: 10 12.204 2.178 0.384 0.888 1.000 0.889 CA 0.973 10 residues pruned to eliminate duplicates Z: 14 10.777 2.095 0.327 0.344 0.769 0.231 CB 1.656 14 residues pruned to eliminate duplicates Z: 29 21.144 2.111 0.366 0.705 0.929 0.536 CA 1.238 29 residues pruned to eliminate duplicates Z: 16 8.952 1.993 0.243 0.448 0.933 0.600 CA 1.055 16 residues pruned to eliminate duplicates Z: 31 20.233 1.988 0.422 0.629 1.000 0.367 CA 1.158 31 residues pruned to eliminate duplicates Z: 25 19.940 2.037 0.605 0.776 0.833 0.375 CA 1.171 25 residues pruned to eliminate duplicates Z: 26 18.643 2.037 0.420 0.848 0.840 0.280 CA 1.139 26 residues pruned to eliminate duplicates Z: 10 10.913 2.139 0.373 0.515 0.889 0.556 CA 1.373 10 residues pruned to eliminate duplicates Z: 17 9.334 2.089 -0.068 0.375 0.938 0.625 CB 1.461 17 residues pruned to eliminate duplicates Z: 13 15.098 1.932 0.473 0.820 0.917 0.500 CA 1.266 13 residues pruned to eliminate duplicates Z: 7 9.456 2.050 0.150 0.709 1.000 0.500 N 1.354 Z: 24 18.092 2.002 0.495 0.877 0.913 0.478 CA 1.002 24 residues pruned to eliminate duplicates Z: 24 17.613 2.064 0.388 0.840 0.870 0.522 CA 1.100 24 residues pruned to eliminate duplicates Z: 32 18.621 2.025 0.473 0.392 0.903 0.516 CA 1.393 28 residues pruned to eliminate duplicates Z: 13 10.542 2.067 0.567 0.514 0.917 0.583 CA 1.011 13 residues pruned to eliminate duplicates Z: 6 4.346 1.546 0.324 0.479 1.000 0.400 CA 0.970 Z: 17 7.586 1.965 0.291 0.373 0.812 0.500 CA 1.054 17 residues pruned to eliminate duplicates Z: 12 7.318 1.871 0.021 0.507 1.000 0.455 CA 1.147 12 residues pruned to eliminate duplicates Z: 25 20.249 2.070 0.751 0.857 0.833 0.625 CA 1.009 25 residues pruned to eliminate duplicates Z: 9 7.528 1.945 -0.061 0.834 1.000 0.625 CB 1.092 Z: 32 20.049 2.105 0.322 0.732 1.000 0.387 CA 1.050 32 residues pruned to eliminate duplicates Z: 10 7.623 2.128 0.210 0.450 0.778 0.222 CA 1.335 10 residues pruned to eliminate duplicates Z: 6 4.904 1.926 0.029 0.622 0.800 0.600 CB 1.233 6 residues pruned to eliminate duplicates Z: 8 5.397 1.883 0.527 0.562 0.857 0.857 CA 0.779 8 residues pruned to eliminate duplicates Z: 15 8.141 2.054 0.242 0.391 0.929 0.429 CA 1.031 15 residues pruned to eliminate duplicates Z: 14 10.624 1.989 0.530 0.783 0.923 0.538 CA 0.818 14 residues pruned to eliminate duplicates Z: 37 13.835 1.923 0.189 0.379 0.861 0.528 CA 1.332 37 residues pruned to eliminate duplicates Z: 11 11.900 2.205 0.390 0.513 0.900 0.700 CA 1.346 11 residues pruned to eliminate duplicates Z: 21 18.588 1.945 0.646 0.803 0.850 0.350 CA 1.172 21 residues pruned to eliminate duplicates Z: 10 3.254 1.706 0.076 0.329 0.667 0.556 CB 1.069 Z: 11 7.380 1.844 0.318 0.909 0.900 0.700 CA 0.757 11 residues pruned to eliminate duplicates Z: 13 14.006 2.068 0.613 0.562 0.917 0.583 CA 1.245 14 residues pruned to eliminate duplicates Z: 17 9.802 2.121 -0.119 0.373 0.875 0.500 CA 1.716 17 residues pruned to eliminate duplicates Z: 10 13.617 2.004 0.546 0.665 0.889 0.667 N 1.415 10 residues pruned to eliminate duplicates Z: 21 15.124 1.950 0.794 0.841 0.850 0.500 CA 0.848 21 residues pruned to eliminate duplicates Z: 8 4.938 1.753 0.524 0.586 0.857 0.714 CB 0.751 Z: 24 21.415 2.046 0.563 0.922 0.957 0.348 CA 1.027 24 residues pruned to eliminate duplicates Z: 18 9.964 2.060 0.334 0.893 0.882 0.529 CA 0.715 18 residues pruned to eliminate duplicates Z: 9 10.539 1.810 0.647 0.613 1.000 0.625 CA 1.124 9 residues pruned to eliminate duplicates Z: 12 14.790 2.074 0.514 0.793 0.818 0.364 CA 1.342 12 residues pruned to eliminate duplicates Z: 10 4.069 1.646 0.207 0.288 0.778 0.444 CB 1.115 20 residues pruned to eliminate duplicates Z: 20 11.860 2.034 0.594 0.842 0.737 0.316 CA 0.849 20 residues pruned to eliminate duplicates Z: 6 5.111 2.003 0.334 0.470 0.800 0.600 C 1.102 Z: 10 6.792 1.921 0.219 0.658 1.000 0.556 CA 0.835 10 residues pruned to eliminate duplicates Z: 13 9.462 2.051 0.089 0.645 0.917 0.583 CA 1.165 13 residues pruned to eliminate duplicates Z: 12 10.335 2.014 0.359 0.549 0.818 0.545 N 1.326 12 residues pruned to eliminate duplicates Z: 7 2.841 1.278 0.337 0.302 0.833 0.667 C 1.016 Z: 11 3.245 1.874 0.133 0.228 0.600 0.300 CB 1.107 7 residues pruned to eliminate duplicates Z: 7 4.422 1.392 0.440 0.585 0.833 0.500 CB 0.996 Z: 15 6.856 1.746 0.288 0.345 0.929 0.571 CA 1.038 15 residues pruned to eliminate duplicates Z: 28 17.369 2.120 0.327 0.409 0.926 0.407 CA 1.412 32 residues pruned to eliminate duplicates Z: 18 11.477 2.095 0.400 0.904 1.000 0.588 CA 0.676 18 residues pruned to eliminate duplicates Z: 6 3.321 1.877 0.062 0.662 1.000 0.400 CB 0.641 Z: 6 5.027 1.769 -0.184 0.735 1.000 0.600 CB 1.261 6 residues pruned to eliminate duplicates Z: 6 4.044 1.797 -0.024 0.377 1.000 0.600 CB 1.176 Z: 6 3.971 2.016 0.097 0.346 1.000 0.600 CB 0.949 Z: 7 4.917 1.592 0.107 0.600 1.000 0.667 CB 1.035 Z: 11 5.803 1.791 0.182 0.841 0.900 0.800 CA 0.718 11 residues pruned to eliminate duplicates Z: 22 21.762 2.029 0.541 0.829 0.952 0.571 CA 1.200 22 residues pruned to eliminate duplicates Z: 12 6.294 1.997 -0.038 0.333 0.909 0.455 CA 1.305 12 residues pruned to eliminate duplicates Z: 11 8.504 2.118 0.295 0.907 0.900 0.800 CA 0.774 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.957 2.058 0.046 0.519 1.000 0.400 CA 1.010 Z: 7 3.434 1.681 0.419 0.684 0.833 0.667 CA 0.596 Z: 8 7.557 1.810 0.473 0.784 1.000 0.571 CA 0.834 7 residues pruned to eliminate duplicates Z: 7 4.990 1.750 0.103 0.836 1.000 0.500 CA 0.790 7 residues pruned to eliminate duplicates Z: 7 10.214 1.851 0.800 0.687 1.000 0.333 CA 1.054 8 residues pruned to eliminate duplicates Z: 6 10.177 1.936 0.676 0.646 1.000 0.600 CA 1.224 6 residues pruned to eliminate duplicates Z: 7 9.792 1.822 0.755 0.674 1.000 0.667 CB 1.065 7 residues pruned to eliminate duplicates Z: 20 11.468 2.118 0.035 0.381 0.895 0.579 CA 1.524 19 residues pruned to eliminate duplicates Z: 6 3.325 1.709 0.391 0.316 0.800 0.400 CA 0.958 6 residues pruned to eliminate duplicates Z: 17 10.040 2.077 0.261 0.395 0.812 0.375 CA 1.318 17 residues pruned to eliminate duplicates Z: 34 15.038 2.079 0.266 0.341 0.939 0.455 CA 1.260 34 residues pruned to eliminate duplicates Z: 13 12.475 2.113 0.385 0.496 0.917 0.583 CA 1.347 13 residues pruned to eliminate duplicates Z: 6 4.622 2.101 0.531 0.277 0.800 0.600 CA 1.033 6 residues pruned to eliminate duplicates Z: 17 9.036 2.150 0.185 0.415 0.688 0.375 CA 1.410 17 residues pruned to eliminate duplicates Z: 23 10.990 1.989 0.180 0.477 0.909 0.500 CA 1.124 23 residues pruned to eliminate duplicates Z: 17 10.756 2.019 0.398 0.400 0.875 0.438 CA 1.210 17 residues pruned to eliminate duplicates Z: 33 15.838 2.159 0.113 0.401 0.875 0.531 CA 1.478 18 residues pruned to eliminate duplicates Z: 7 3.047 1.395 0.868 0.413 0.667 0.333 CA 0.784 7 residues pruned to eliminate duplicates Z: 32 16.110 2.144 0.071 0.417 0.903 0.516 CA 1.522 33 residues pruned to eliminate duplicates Z: 6 6.856 1.889 0.352 0.586 1.000 1.000 CB 1.105 6 residues pruned to eliminate duplicates Z: 17 12.926 2.022 0.486 0.392 0.938 0.438 CA 1.286 15 residues pruned to eliminate duplicates Z: 24 12.979 1.842 0.651 0.743 0.826 0.304 CA 0.867 24 residues pruned to eliminate duplicates Z: 41 24.629 2.103 0.428 0.660 0.900 0.350 CA 1.242 41 residues pruned to eliminate duplicates Z: 15 14.663 2.062 0.456 0.424 1.000 0.357 CB 1.412 15 residues pruned to eliminate duplicates Z: 15 12.945 2.028 0.539 0.364 0.929 0.357 CB 1.383 15 residues pruned to eliminate duplicates Z: 39 20.821 2.099 0.506 0.739 0.842 0.553 CA 1.024 39 residues pruned to eliminate duplicates Z: 36 21.257 2.078 0.461 0.681 0.857 0.400 CA 1.169 36 residues pruned to eliminate duplicates Z: 48 27.191 2.082 0.423 0.654 0.915 0.447 CA 1.268 48 residues pruned to eliminate duplicates Z: 47 26.245 2.097 0.565 0.683 0.891 0.457 CA 1.119 47 residues pruned to eliminate duplicates Z: 42 20.786 2.106 0.377 0.649 0.805 0.415 CA 1.210 42 residues pruned to eliminate duplicates Z: 35 24.861 2.099 0.657 0.663 0.941 0.471 CA 1.120 35 residues pruned to eliminate duplicates Z: 21 19.765 2.114 0.425 0.863 0.900 0.550 CA 1.196 21 residues pruned to eliminate duplicates Z: 28 21.711 2.061 0.666 0.670 0.889 0.444 CA 1.170 28 residues pruned to eliminate duplicates Z: 13 10.900 2.110 0.749 0.889 0.833 0.583 CA 0.736 13 residues pruned to eliminate duplicates Z: 50 23.030 2.061 0.330 0.674 0.918 0.408 CA 1.114 50 residues pruned to eliminate duplicates Z: 21 12.796 2.022 0.477 0.794 0.900 0.500 CA 0.823 21 residues pruned to eliminate duplicates Z: 28 18.764 2.122 0.449 0.675 0.889 0.519 CA 1.125 28 residues pruned to eliminate duplicates Z: 23 21.695 2.126 0.611 0.830 0.864 0.455 CA 1.175 23 residues pruned to eliminate duplicates Z: 18 16.059 2.082 0.662 0.747 0.882 0.588 CA 1.023 18 residues pruned to eliminate duplicates Z: 36 20.265 2.068 0.423 0.643 0.886 0.400 CA 1.150 36 residues pruned to eliminate duplicates Z: 41 18.621 2.051 0.319 0.640 0.775 0.300 CA 1.232 41 residues pruned to eliminate duplicates Z: 35 19.736 2.065 0.529 0.617 0.853 0.441 CA 1.125 35 residues pruned to eliminate duplicates Z: 11 3.712 2.022 0.189 0.580 0.500 0.100 CA 0.904 11 residues pruned to eliminate duplicates Z: 35 20.582 2.117 0.424 0.705 0.912 0.500 CA 1.066 35 residues pruned to eliminate duplicates Z: 49 30.706 2.101 0.487 0.663 0.958 0.438 CA 1.272 49 residues pruned to eliminate duplicates Z: 30 18.144 2.111 0.292 0.688 0.862 0.517 CA 1.206 30 residues pruned to eliminate duplicates Z: 30 17.444 2.083 0.233 0.702 0.862 0.379 CA 1.217 30 residues pruned to eliminate duplicates Z: 35 21.316 2.105 0.379 0.747 0.882 0.500 CA 1.145 35 residues pruned to eliminate duplicates Z: 16 10.433 2.038 0.058 0.579 0.933 0.533 CA 1.240 16 residues pruned to eliminate duplicates Z: 14 8.871 2.075 0.042 0.620 0.769 0.538 CA 1.321 14 residues pruned to eliminate duplicates Z: 23 11.173 1.930 0.314 0.497 0.818 0.545 CA 1.152 23 residues pruned to eliminate duplicates Z: 43 23.355 2.118 0.333 0.700 0.905 0.500 CA 1.175 43 residues pruned to eliminate duplicates Z: 34 19.209 2.096 0.456 0.716 0.879 0.455 CA 1.026 34 residues pruned to eliminate duplicates Z: 49 23.281 2.093 0.359 0.659 0.875 0.542 CA 1.165 49 residues pruned to eliminate duplicates Z: 15 10.962 2.098 0.123 0.494 0.929 0.643 CA 1.347 15 residues pruned to eliminate duplicates Z: 13 13.287 2.123 0.327 0.612 0.833 0.583 CA 1.469 13 residues pruned to eliminate duplicates Z: 16 10.519 1.984 0.138 0.535 0.867 0.467 CA 1.341 16 residues pruned to eliminate duplicates Z: 50 19.585 2.066 0.302 0.596 0.878 0.592 CA 1.081 50 residues pruned to eliminate duplicates Z: 27 22.477 2.101 0.596 0.654 1.000 0.654 CA 1.139 27 residues pruned to eliminate duplicates Z: 22 11.434 2.041 0.184 0.467 0.905 0.524 CA 1.180 22 residues pruned to eliminate duplicates Z: 31 18.111 2.087 0.389 0.622 0.867 0.467 CA 1.174 31 residues pruned to eliminate duplicates Z: 39 19.410 2.114 0.288 0.559 0.895 0.447 CA 1.221 39 residues pruned to eliminate duplicates Z: 61 25.094 2.104 0.315 0.573 0.867 0.500 CA 1.259 61 residues pruned to eliminate duplicates Z: 28 15.342 2.056 0.260 0.390 0.889 0.407 CA 1.440 28 residues pruned to eliminate duplicates Z: 12 10.659 1.979 0.614 0.471 0.818 0.545 N 1.266 12 residues pruned to eliminate duplicates Z: 10 10.752 2.090 0.574 0.487 0.889 0.444 CA 1.242 10 residues pruned to eliminate duplicates Z: 10 10.236 2.142 0.522 0.432 0.778 0.444 CA 1.444 10 residues pruned to eliminate duplicates Z: 33 15.924 2.054 0.249 0.492 0.844 0.375 CA 1.311 33 residues pruned to eliminate duplicates Z: 37 18.284 2.128 0.285 0.486 0.889 0.500 CA 1.271 37 residues pruned to eliminate duplicates Z: 10 9.000 1.958 0.492 0.464 0.778 0.444 N 1.369 10 residues pruned to eliminate duplicates Z: 10 16.748 2.229 0.478 0.521 1.000 0.444 N 1.660 10 residues pruned to eliminate duplicates Z: 13 10.575 2.151 0.349 0.423 0.833 0.417 CA 1.368 13 residues pruned to eliminate duplicates Z: 38 21.305 2.134 0.388 0.461 0.865 0.459 CA 1.422 38 residues pruned to eliminate duplicates Z: 20 10.614 2.133 0.319 0.425 0.789 0.526 CA 1.186 20 residues pruned to eliminate duplicates Z: 37 20.845 2.175 0.387 0.452 0.917 0.472 CA 1.320 37 residues pruned to eliminate duplicates Z: 18 8.325 1.963 0.341 0.391 0.765 0.529 CA 1.126 18 residues pruned to eliminate duplicates Z: 14 11.289 2.137 0.477 0.480 0.923 0.769 CA 1.096 14 residues pruned to eliminate duplicates Z: 29 19.809 2.145 0.327 0.466 0.929 0.643 CA 1.466 29 residues pruned to eliminate duplicates 6 1.995 1.659 0.073 0.302 0.600 0.600 CA 1.042 ? Z: 6 4.266 1.470 0.585 0.465 0.800 0.800 C 1.060 6 residues pruned to eliminate duplicates Z: 14 12.508 2.075 0.297 0.440 0.923 0.385 CA 1.485 14 residues pruned to eliminate duplicates Z: 16 13.338 2.094 0.314 0.387 0.933 0.533 CB 1.512 16 residues pruned to eliminate duplicates Z: 9 3.204 1.343 0.428 0.330 0.750 0.250 CA 0.949 9 residues pruned to eliminate duplicates 138 residues left after pruning, divided into chains as follows: A: 34 B: 90 C: 14 CC for partial structure against native data = 13.30 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.609, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.644, Connect. = 0.732 for dens.mod. cycle 2 = 0.300, Contrast = 0.754, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.771, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.778, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.781, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.783, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.784, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.785, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.785, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1521 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 189 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 14.493 2.132 0.339 0.531 1.000 0.455 CA 1.484 B: 39 20.909 2.207 0.379 0.419 0.816 0.474 CA 1.486 C: 33 21.227 2.197 0.362 0.474 0.906 0.594 CA 1.421 34 residues pruned to eliminate duplicates D: 10 13.687 1.981 0.601 0.565 1.000 0.778 N 1.350 8 residues pruned to eliminate duplicates E: 24 13.357 2.106 0.185 0.359 0.826 0.478 CA 1.573 24 residues pruned to eliminate duplicates F: 9 5.709 1.890 0.252 0.588 0.750 0.500 CA 1.045 9 residues pruned to eliminate duplicates G: 6 3.248 1.552 -0.078 0.411 1.000 0.600 C 1.114 H: 14 15.406 2.138 0.572 0.483 1.000 0.538 CA 1.294 14 residues pruned to eliminate duplicates I: 11 10.086 2.028 0.278 0.840 1.000 0.500 CA 0.918 J: 29 21.168 2.210 0.333 0.421 0.964 0.429 CA 1.530 29 residues pruned to eliminate duplicates K: 60 24.951 2.087 0.440 0.571 0.864 0.458 CA 1.168 24 residues pruned to eliminate duplicates L: 40 21.554 2.140 0.351 0.381 0.923 0.487 CA 1.467 40 residues pruned to eliminate duplicates M: 17 11.571 2.252 -0.027 0.400 0.938 0.562 CA 1.565 N: 23 9.988 2.048 0.062 0.318 0.864 0.455 CB 1.386 23 residues pruned to eliminate duplicates O: 23 17.152 2.223 0.346 0.501 0.818 0.591 CA 1.493 23 residues pruned to eliminate duplicates P: 22 14.575 1.983 0.689 0.878 0.810 0.333 CA 0.851 22 residues pruned to eliminate duplicates Q: 28 20.806 2.160 0.364 0.738 0.926 0.407 CA 1.185 28 residues pruned to eliminate duplicates R: 21 19.793 2.124 0.649 0.892 0.900 0.400 CA 1.008 21 residues pruned to eliminate duplicates S: 14 9.012 2.054 -0.107 0.523 0.846 0.615 CA 1.574 14 residues pruned to eliminate duplicates T: 7 2.382 1.440 0.237 0.345 0.833 0.333 CB 0.775 U: 27 21.461 2.162 0.409 0.838 0.962 0.538 CA 1.074 27 residues pruned to eliminate duplicates V: 14 9.223 2.062 0.407 0.367 0.692 0.462 CB 1.469 21 residues pruned to eliminate duplicates W: 6 7.885 1.952 0.040 0.780 1.000 1.000 CB 1.358 6 residues pruned to eliminate duplicates X: 14 6.348 2.030 0.050 0.446 0.769 0.615 CA 1.134 14 residues pruned to eliminate duplicates Y: 25 13.925 2.063 0.474 0.367 0.875 0.417 CA 1.233 25 residues pruned to eliminate duplicates Z: 11 12.063 2.124 0.456 0.515 0.900 0.600 N 1.350 11 residues pruned to eliminate duplicates Z: 20 17.701 2.119 0.558 0.876 0.842 0.474 CA 1.062 20 residues pruned to eliminate duplicates Z: 6 3.408 1.705 -0.097 0.484 0.800 0.600 CB 1.257 Z: 26 18.486 2.028 0.542 0.476 0.880 0.520 CA 1.375 26 residues pruned to eliminate duplicates Z: 24 9.865 2.007 0.191 0.344 0.783 0.391 CA 1.302 25 residues pruned to eliminate duplicates Z: 20 10.021 2.070 -0.035 0.322 0.947 0.474 CB 1.478 20 residues pruned to eliminate duplicates Z: 8 7.032 2.222 -0.127 0.343 1.000 0.571 CA 1.624 8 residues pruned to eliminate duplicates Z: 17 14.402 2.141 0.419 0.874 0.938 0.688 CA 0.920 17 residues pruned to eliminate duplicates Z: 15 8.965 2.033 0.164 0.319 0.857 0.357 CB 1.442 15 residues pruned to eliminate duplicates Z: 13 8.903 1.981 0.583 0.352 0.833 0.500 CA 1.154 13 residues pruned to eliminate duplicates Z: 16 16.625 2.199 0.417 0.335 1.000 0.400 CB 1.650 16 residues pruned to eliminate duplicates Z: 17 7.750 1.939 -0.191 0.478 0.875 0.438 CA 1.444 17 residues pruned to eliminate duplicates Z: 12 12.551 1.868 0.683 0.886 1.000 0.909 CA 0.869 12 residues pruned to eliminate duplicates Z: 12 16.692 2.075 0.295 0.843 1.000 0.273 CA 1.395 12 residues pruned to eliminate duplicates Z: 27 28.513 2.165 0.638 0.886 0.962 0.423 CA 1.183 27 residues pruned to eliminate duplicates Z: 6 5.657 1.926 -0.146 0.590 1.000 0.400 C 1.411 6 residues pruned to eliminate duplicates Z: 21 8.666 1.926 0.196 0.348 0.900 0.450 CA 1.102 21 residues pruned to eliminate duplicates Z: 7 6.199 1.847 0.062 0.544 1.000 0.833 C 1.235 Z: 24 15.300 2.116 0.495 0.469 0.870 0.565 CA 1.196 24 residues pruned to eliminate duplicates Z: 38 15.354 2.046 0.326 0.365 0.784 0.486 CA 1.372 38 residues pruned to eliminate duplicates Z: 25 18.857 2.133 0.516 0.830 0.917 0.500 CA 0.977 25 residues pruned to eliminate duplicates Z: 20 12.162 2.041 0.100 0.401 0.947 0.579 CA 1.455 17 residues pruned to eliminate duplicates Z: 12 12.223 1.991 0.390 0.832 0.818 0.545 CA 1.222 12 residues pruned to eliminate duplicates Z: 10 4.444 1.708 -0.127 0.591 1.000 0.556 CB 0.911 8 residues pruned to eliminate duplicates Z: 7 7.265 1.965 0.219 0.768 1.000 0.667 CB 0.976 Z: 19 7.744 2.068 -0.143 0.368 0.889 0.556 CA 1.335 19 residues pruned to eliminate duplicates Z: 23 10.441 2.070 0.113 0.318 0.818 0.273 CB 1.445 23 residues pruned to eliminate duplicates Z: 14 14.850 2.172 0.307 0.437 0.923 0.462 CB 1.679 14 residues pruned to eliminate duplicates Z: 23 19.137 2.142 0.484 0.924 0.864 0.455 CA 1.044 23 residues pruned to eliminate duplicates Z: 16 11.720 2.025 0.502 0.846 0.867 0.533 CA 0.852 16 residues pruned to eliminate duplicates Z: 7 4.519 1.609 0.390 0.370 0.833 0.333 CB 1.138 Z: 24 9.999 1.836 0.229 0.400 0.826 0.435 CA 1.242 23 residues pruned to eliminate duplicates Z: 10 6.463 1.846 0.385 0.771 0.889 0.778 CA 0.746 10 residues pruned to eliminate duplicates Z: 16 15.298 2.043 0.262 0.499 0.933 0.733 CA 1.644 16 residues pruned to eliminate duplicates Z: 21 12.261 2.109 0.074 0.403 0.900 0.600 CA 1.490 21 residues pruned to eliminate duplicates Z: 6 4.481 1.579 0.663 0.581 0.800 0.600 CA 0.883 Z: 14 7.550 1.617 0.337 0.290 1.000 0.385 CB 1.226 14 residues pruned to eliminate duplicates Z: 22 21.626 2.038 0.664 0.844 0.952 0.571 CA 1.087 22 residues pruned to eliminate duplicates Z: 6 5.897 1.803 0.121 0.818 0.800 0.600 CA 1.237 6 residues pruned to eliminate duplicates Z: 6 2.553 2.223 -0.056 0.245 0.600 0.200 CB 1.217 6 residues pruned to eliminate duplicates Z: 11 8.055 1.806 0.502 0.473 0.900 0.600 CB 1.073 11 residues pruned to eliminate duplicates Z: 13 13.668 1.833 0.640 0.615 0.917 0.583 CA 1.284 13 residues pruned to eliminate duplicates Z: 21 15.627 2.167 0.136 0.437 0.950 0.450 CA 1.595 21 residues pruned to eliminate duplicates Z: 26 15.581 2.179 0.187 0.660 0.800 0.520 CA 1.299 26 residues pruned to eliminate duplicates Z: 7 2.807 1.675 -0.113 0.677 1.000 0.833 CB 0.656 5 residues pruned to eliminate duplicates Z: 9 3.943 1.370 0.484 0.352 0.875 0.250 CB 0.920 Z: 22 13.149 2.141 0.251 0.801 0.857 0.381 CA 0.961 22 residues pruned to eliminate duplicates Z: 6 4.946 2.131 -0.208 0.597 0.800 0.600 CB 1.494 6 residues pruned to eliminate duplicates Z: 46 23.809 2.191 0.363 0.652 0.822 0.444 CA 1.255 46 residues pruned to eliminate duplicates Z: 7 3.986 1.803 0.867 0.440 0.667 0.500 CB 0.771 Z: 12 12.966 2.129 0.603 0.445 0.909 0.455 CA 1.334 12 residues pruned to eliminate duplicates Z: 18 14.635 2.085 0.809 0.907 0.882 0.529 CA 0.758 18 residues pruned to eliminate duplicates Z: 7 6.470 2.065 0.107 0.461 1.000 0.500 CA 1.202 5 residues pruned to eliminate duplicates Z: 8 3.074 1.944 -0.123 0.334 0.714 0.429 CA 1.144 8 residues pruned to eliminate duplicates Z: 15 13.905 1.871 0.554 0.795 0.786 0.357 CA 1.256 15 residues pruned to eliminate duplicates Z: 8 3.091 1.475 0.056 0.325 1.000 0.571 N 0.910 6 residues pruned to eliminate duplicates Z: 6 2.517 1.642 -0.050 0.296 0.800 0.600 CA 1.132 Z: 19 11.835 1.906 0.067 0.501 0.944 0.278 CA 1.451 19 residues pruned to eliminate duplicates Z: 6 3.565 1.974 -0.244 0.471 0.800 0.600 N 1.376 Z: 23 14.955 2.146 0.460 0.939 0.955 0.455 CA 0.741 23 residues pruned to eliminate duplicates Z: 8 5.849 1.942 -0.049 0.633 1.000 0.714 N 1.057 Z: 14 4.809 1.744 0.424 0.380 0.538 0.308 CB 1.133 6 residues pruned to eliminate duplicates Z: 30 20.428 2.158 0.351 0.753 0.862 0.414 CA 1.204 30 residues pruned to eliminate duplicates Z: 20 14.718 2.013 0.760 0.889 0.789 0.526 CA 0.869 20 residues pruned to eliminate duplicates Z: 23 15.701 2.239 0.144 0.497 0.955 0.591 CA 1.373 23 residues pruned to eliminate duplicates Z: 17 10.684 2.212 0.026 0.375 0.812 0.438 CB 1.656 17 residues pruned to eliminate duplicates Z: 25 17.357 1.989 0.680 0.845 0.833 0.417 CA 0.946 25 residues pruned to eliminate duplicates Z: 16 7.585 1.695 0.162 0.538 0.867 0.533 N 1.105 16 residues pruned to eliminate duplicates Z: 24 15.415 2.147 0.343 0.479 0.913 0.522 CA 1.247 24 residues pruned to eliminate duplicates Z: 9 3.130 1.794 -0.066 0.366 0.875 0.750 CB 0.871 9 residues pruned to eliminate duplicates Z: 7 4.504 1.371 0.485 0.483 0.833 0.500 CA 1.102 Z: 19 15.582 2.085 0.607 0.433 0.889 0.556 CA 1.321 19 residues pruned to eliminate duplicates Z: 37 22.776 2.181 0.334 0.439 0.972 0.444 CA 1.429 37 residues pruned to eliminate duplicates Z: 24 20.271 2.141 0.530 0.879 0.913 0.609 CA 1.025 24 residues pruned to eliminate duplicates Z: 23 17.136 2.080 0.445 0.848 0.864 0.682 CA 1.044 23 residues pruned to eliminate duplicates Z: 7 3.372 1.289 0.552 0.461 0.833 0.333 CB 0.859 Using tripeptides from previous cycle as seeds Z: 6 3.776 1.847 0.480 0.370 0.600 0.400 N 1.183 6 residues pruned to eliminate duplicates Z: 11 11.208 2.235 0.174 0.559 1.000 0.600 CA 1.276 16 residues pruned to eliminate duplicates Z: 34 16.972 2.117 0.150 0.395 0.970 0.545 CA 1.398 30 residues pruned to eliminate duplicates Z: 17 9.436 2.049 0.284 0.377 0.812 0.250 CA 1.259 17 residues pruned to eliminate duplicates Z: 34 13.327 2.180 0.048 0.346 0.818 0.545 CA 1.467 11 residues pruned to eliminate duplicates Z: 7 3.349 1.547 0.083 0.431 0.833 0.667 CA 1.051 7 residues pruned to eliminate duplicates Z: 22 10.447 2.043 0.052 0.319 0.857 0.429 CA 1.511 22 residues pruned to eliminate duplicates Z: 6 2.293 1.811 0.348 0.187 0.800 0.800 CA 0.764 6 residues pruned to eliminate duplicates Z: 23 9.000 2.105 0.004 0.345 0.818 0.500 CA 1.313 23 residues pruned to eliminate duplicates Z: 22 11.348 2.137 0.056 0.339 0.857 0.524 CA 1.525 21 residues pruned to eliminate duplicates Z: 6 2.551 1.694 -0.015 0.355 0.800 0.600 CA 0.999 6 residues pruned to eliminate duplicates Z: 31 13.966 2.011 0.160 0.365 0.900 0.500 CA 1.403 19 residues pruned to eliminate duplicates Z: 6 4.819 2.009 0.185 0.329 1.000 0.600 CB 1.091 6 residues pruned to eliminate duplicates Z: 20 10.545 2.116 0.195 0.341 0.895 0.316 CA 1.271 20 residues pruned to eliminate duplicates Z: 31 18.523 2.076 0.526 0.697 0.800 0.367 CA 1.115 31 residues pruned to eliminate duplicates Z: 15 9.620 1.985 0.254 0.302 1.000 0.286 CA 1.289 15 residues pruned to eliminate duplicates Z: 48 27.891 2.159 0.332 0.663 0.915 0.298 CA 1.329 48 residues pruned to eliminate duplicates Z: 11 10.974 1.980 0.485 0.772 1.000 0.500 CA 0.928 11 residues pruned to eliminate duplicates Z: 38 21.476 2.160 0.257 0.775 0.865 0.541 CA 1.179 38 residues pruned to eliminate duplicates Z: 37 27.779 2.141 0.582 0.711 0.944 0.361 CA 1.196 37 residues pruned to eliminate duplicates Z: 34 23.974 2.177 0.538 0.695 0.939 0.485 CA 1.110 34 residues pruned to eliminate duplicates Z: 25 24.023 2.192 0.773 0.906 0.875 0.375 CA 1.026 25 residues pruned to eliminate duplicates Z: 33 20.837 2.166 0.456 0.665 0.906 0.438 CA 1.106 33 residues pruned to eliminate duplicates Z: 35 23.016 2.120 0.634 0.689 0.912 0.382 CA 1.050 35 residues pruned to eliminate duplicates Z: 35 23.594 2.176 0.515 0.666 0.912 0.500 CA 1.155 35 residues pruned to eliminate duplicates Z: 20 14.849 2.106 0.610 0.801 0.789 0.421 CA 0.977 20 residues pruned to eliminate duplicates Z: 49 20.861 2.119 0.342 0.627 0.792 0.375 CA 1.187 49 residues pruned to eliminate duplicates Z: 33 21.625 2.061 0.634 0.551 0.906 0.531 CA 1.191 33 residues pruned to eliminate duplicates Z: 49 24.241 2.119 0.392 0.623 0.854 0.438 CA 1.236 49 residues pruned to eliminate duplicates Z: 48 31.956 2.171 0.519 0.675 0.936 0.426 CA 1.285 48 residues pruned to eliminate duplicates Z: 38 21.358 2.128 0.562 0.608 0.838 0.459 CA 1.138 38 residues pruned to eliminate duplicates Z: 36 27.476 2.189 0.496 0.722 0.943 0.371 CA 1.231 36 residues pruned to eliminate duplicates Z: 36 17.533 2.135 0.294 0.675 0.771 0.400 CA 1.183 36 residues pruned to eliminate duplicates Z: 36 18.421 2.057 0.375 0.675 0.800 0.400 CA 1.170 36 residues pruned to eliminate duplicates Z: 21 12.055 2.115 0.476 0.781 0.750 0.400 CA 0.899 21 residues pruned to eliminate duplicates Z: 19 13.515 2.158 0.495 0.818 0.778 0.278 CA 0.963 19 residues pruned to eliminate duplicates Z: 27 17.985 2.044 0.527 0.622 0.769 0.308 CA 1.309 27 residues pruned to eliminate duplicates Z: 36 18.610 2.141 0.425 0.689 0.771 0.286 CA 1.124 36 residues pruned to eliminate duplicates Z: 49 28.137 2.148 0.398 0.648 0.917 0.417 CA 1.285 49 residues pruned to eliminate duplicates Z: 50 27.202 2.123 0.355 0.636 0.939 0.510 CA 1.267 50 residues pruned to eliminate duplicates Z: 49 24.971 2.165 0.370 0.655 0.854 0.500 CA 1.233 49 residues pruned to eliminate duplicates Z: 34 20.696 2.135 0.361 0.710 0.818 0.394 CA 1.253 34 residues pruned to eliminate duplicates Z: 35 17.584 2.105 0.326 0.684 0.853 0.471 CA 1.070 35 residues pruned to eliminate duplicates Z: 33 19.577 2.167 0.410 0.728 0.844 0.469 CA 1.092 33 residues pruned to eliminate duplicates Z: 50 21.317 2.214 0.253 0.456 0.857 0.490 CA 1.340 50 residues pruned to eliminate duplicates Z: 27 18.736 2.178 0.452 0.762 0.769 0.385 CA 1.196 27 residues pruned to eliminate duplicates Z: 40 18.499 2.110 0.328 0.618 0.872 0.462 CA 1.084 40 residues pruned to eliminate duplicates Z: 15 12.423 2.023 0.210 0.544 1.000 0.714 CA 1.299 15 residues pruned to eliminate duplicates Z: 50 25.299 2.149 0.462 0.622 0.837 0.367 CA 1.226 50 residues pruned to eliminate duplicates Z: 61 25.047 2.136 0.403 0.569 0.867 0.333 CA 1.164 61 residues pruned to eliminate duplicates Z: 49 26.992 2.158 0.401 0.628 0.938 0.542 CA 1.219 49 residues pruned to eliminate duplicates Z: 53 23.625 2.202 0.272 0.414 0.904 0.462 CA 1.417 53 residues pruned to eliminate duplicates Z: 52 23.346 2.080 0.378 0.606 0.902 0.490 CA 1.143 52 residues pruned to eliminate duplicates Z: 12 6.594 1.948 0.335 0.477 0.818 0.727 CA 0.957 12 residues pruned to eliminate duplicates Z: 20 10.234 2.053 0.196 0.400 0.895 0.421 CA 1.187 20 residues pruned to eliminate duplicates Z: 40 24.013 2.183 0.385 0.423 0.949 0.564 CA 1.452 40 residues pruned to eliminate duplicates Z: 12 9.410 1.963 0.472 0.453 0.909 0.364 CA 1.134 12 residues pruned to eliminate duplicates Z: 11 9.855 2.045 0.515 0.397 0.900 0.400 N 1.247 11 residues pruned to eliminate duplicates Z: 12 11.587 2.064 0.499 0.409 0.909 0.364 CA 1.367 12 residues pruned to eliminate duplicates Z: 16 10.781 2.068 0.390 0.340 0.867 0.667 CA 1.331 16 residues pruned to eliminate duplicates Z: 25 15.825 2.155 0.222 0.442 0.917 0.542 CA 1.421 25 residues pruned to eliminate duplicates Z: 11 11.322 2.138 0.400 0.482 0.900 0.600 N 1.352 11 residues pruned to eliminate duplicates Z: 26 15.207 2.086 0.300 0.474 0.880 0.560 CA 1.309 26 residues pruned to eliminate duplicates Z: 38 23.190 2.174 0.358 0.411 0.892 0.568 CA 1.590 38 residues pruned to eliminate duplicates Z: 13 9.882 1.858 0.520 0.515 0.750 0.583 N 1.326 13 residues pruned to eliminate duplicates Z: 40 23.789 2.190 0.462 0.435 0.897 0.538 CA 1.418 40 residues pruned to eliminate duplicates Z: 24 11.449 2.027 0.451 0.334 0.783 0.391 CA 1.243 24 residues pruned to eliminate duplicates Z: 26 17.670 2.117 0.393 0.436 0.920 0.520 CA 1.392 26 residues pruned to eliminate duplicates Z: 32 15.604 2.153 0.373 0.418 0.871 0.710 CA 1.185 32 residues pruned to eliminate duplicates Z: 40 20.540 2.129 0.335 0.408 0.923 0.436 CA 1.381 40 residues pruned to eliminate duplicates Z: 16 8.270 2.097 0.144 0.362 0.867 0.400 CA 1.191 16 residues pruned to eliminate duplicates Z: 28 19.320 2.242 0.248 0.474 0.926 0.444 CA 1.473 28 residues pruned to eliminate duplicates Z: 39 21.464 2.211 0.222 0.434 0.921 0.500 CA 1.498 39 residues pruned to eliminate duplicates Z: 26 15.196 2.204 0.243 0.420 0.920 0.480 CA 1.311 26 residues pruned to eliminate duplicates Z: 34 18.032 2.149 0.290 0.433 0.909 0.485 CA 1.335 34 residues pruned to eliminate duplicates Z: 30 15.636 2.147 0.290 0.361 0.862 0.379 CA 1.412 30 residues pruned to eliminate duplicates Z: 9 3.993 1.694 0.250 0.388 0.750 0.375 CA 1.002 9 residues pruned to eliminate duplicates Z: 28 17.386 2.204 0.242 0.442 0.889 0.519 CA 1.459 28 residues pruned to eliminate duplicates Z: 39 22.229 2.201 0.412 0.412 0.895 0.421 CA 1.421 39 residues pruned to eliminate duplicates Z: 20 16.354 2.213 0.254 0.450 0.895 0.526 CA 1.591 20 residues pruned to eliminate duplicates Z: 21 18.498 2.293 0.244 0.423 0.950 0.550 CA 1.653 21 residues pruned to eliminate duplicates Z: 27 16.292 2.092 0.315 0.377 0.885 0.269 CA 1.496 27 residues pruned to eliminate duplicates Z: 17 16.083 2.197 0.414 0.381 0.938 0.500 CB 1.567 17 residues pruned to eliminate duplicates Z: 16 15.992 2.103 0.404 0.394 0.933 0.600 CA 1.676 15 residues pruned to eliminate duplicates Z: 7 2.736 1.478 0.016 0.387 0.833 0.500 CA 1.005 7 residues pruned to eliminate duplicates Z: 19 14.718 2.204 0.287 0.431 0.889 0.611 CA 1.477 19 residues pruned to eliminate duplicates Z: 16 16.909 2.233 0.279 0.384 0.933 0.533 CB 1.852 17 residues pruned to eliminate duplicates Z: 6 6.623 1.805 0.765 0.274 0.800 0.400 CA 1.501 6 residues pruned to eliminate duplicates Z: 20 14.210 1.962 0.317 0.350 1.000 0.526 CA 1.484 20 residues pruned to eliminate duplicates Z: 16 12.767 2.103 0.209 0.406 0.933 0.467 CA 1.533 16 residues pruned to eliminate duplicates Z: 17 12.854 2.049 0.341 0.345 0.875 0.438 CA 1.582 17 residues pruned to eliminate duplicates Z: 15 17.885 2.248 0.401 0.396 1.000 0.643 CA 1.695 15 residues pruned to eliminate duplicates Z: 6 5.146 2.112 0.020 0.557 1.000 0.600 CA 1.011 6 residues pruned to eliminate duplicates Z: 6 3.674 2.095 -0.056 0.528 1.000 0.600 CA 0.808 5 residues pruned to eliminate duplicates Z: 7 8.759 1.774 0.414 0.795 1.000 0.500 CA 1.101 Z: 8 7.847 1.744 0.855 0.796 1.000 0.571 CB 0.707 7 residues pruned to eliminate duplicates Z: 6 7.710 1.953 0.437 0.688 1.000 0.600 CB 1.034 6 residues pruned to eliminate duplicates Z: 8 8.865 1.916 0.525 0.579 0.857 0.571 CA 1.240 8 residues pruned to eliminate duplicates Z: 6 5.872 1.844 0.516 0.651 0.800 0.400 CA 1.020 6 residues pruned to eliminate duplicates Z: 7 9.698 1.966 0.559 0.711 1.000 0.500 CB 1.067 7 residues pruned to eliminate duplicates 131 residues left after pruning, divided into chains as follows: A: 34 B: 89 C: 8 CC for partial structure against native data = 12.86 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.618, Connect. = 0.729 for dens.mod. cycle 1 = 0.300, Contrast = 0.660, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.763, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.777, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.783, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.785, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.786, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.786, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.786, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.786, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1530 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 184 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 16.605 2.198 0.381 0.460 1.000 0.538 CA 1.580 B: 56 27.090 2.136 0.453 0.605 0.873 0.400 CA 1.221 C: 60 22.436 2.193 0.226 0.465 0.847 0.441 CA 1.328 48 residues pruned to eliminate duplicates D: 46 20.409 2.143 0.314 0.558 0.867 0.400 CA 1.179 46 residues pruned to eliminate duplicates E: 54 20.692 2.121 0.238 0.387 0.887 0.415 CA 1.376 54 residues pruned to eliminate duplicates F: 14 11.807 2.107 0.414 0.419 0.846 0.538 CA 1.413 14 residues pruned to eliminate duplicates G: 12 12.409 2.179 0.399 0.417 0.909 0.364 CA 1.473 12 residues pruned to eliminate duplicates H: 72 25.650 2.146 0.252 0.529 0.845 0.479 CA 1.304 72 residues pruned to eliminate duplicates I: 11 5.660 1.813 0.050 0.318 0.800 0.500 CB 1.436 J: 18 7.886 2.208 -0.041 0.388 0.765 0.588 CA 1.330 11 residues pruned to eliminate duplicates K: 35 17.768 2.163 0.365 0.455 0.853 0.353 CA 1.267 35 residues pruned to eliminate duplicates L: 18 12.790 2.257 -0.031 0.376 0.941 0.471 CA 1.720 18 residues pruned to eliminate duplicates M: 21 16.439 2.149 0.409 0.479 0.900 0.550 CA 1.378 21 residues pruned to eliminate duplicates N: 23 19.732 2.174 0.450 0.448 0.909 0.591 CA 1.548 23 residues pruned to eliminate duplicates O: 9 4.832 1.810 0.267 0.361 0.625 0.250 CA 1.385 P: 19 14.315 2.087 0.422 0.893 0.889 0.611 CA 0.918 19 residues pruned to eliminate duplicates Q: 11 5.756 1.927 0.186 0.438 0.700 0.500 CA 1.213 11 residues pruned to eliminate duplicates R: 33 17.943 2.109 0.255 0.428 0.938 0.688 CA 1.377 17 residues pruned to eliminate duplicates S: 7 5.986 1.924 -0.236 0.893 1.000 1.000 CB 1.193 T: 17 7.188 2.033 0.097 0.258 0.750 0.312 CB 1.418 17 residues pruned to eliminate duplicates U: 24 15.831 2.079 0.835 0.886 0.870 0.609 CA 0.718 24 residues pruned to eliminate duplicates V: 7 7.349 1.938 -0.012 0.859 1.000 0.833 CB 1.153 7 residues pruned to eliminate duplicates W: 6 6.219 1.963 -0.195 0.823 1.000 1.000 CB 1.331 X: 35 15.910 2.113 0.178 0.373 0.882 0.529 CA 1.424 35 residues pruned to eliminate duplicates Y: 28 20.000 2.227 0.260 0.431 0.926 0.407 CB 1.591 26 residues pruned to eliminate duplicates Z: 6 7.585 1.860 0.157 0.795 1.000 0.600 CB 1.217 6 residues pruned to eliminate duplicates Z: 23 17.369 2.127 0.590 0.852 0.864 0.545 CA 0.938 23 residues pruned to eliminate duplicates Z: 16 11.824 1.943 0.493 0.461 0.933 0.467 CB 1.173 15 residues pruned to eliminate duplicates Z: 12 8.550 1.875 0.135 0.458 0.818 0.545 CA 1.545 12 residues pruned to eliminate duplicates Z: 21 9.096 2.069 0.235 0.350 0.850 0.450 CA 1.102 21 residues pruned to eliminate duplicates Z: 11 10.630 1.941 0.455 0.529 0.900 0.600 N 1.286 11 residues pruned to eliminate duplicates Z: 17 11.668 2.109 0.309 0.318 0.875 0.562 CA 1.476 17 residues pruned to eliminate duplicates Z: 24 14.033 2.164 0.175 0.484 0.870 0.522 CA 1.345 24 residues pruned to eliminate duplicates Z: 23 12.353 2.010 0.060 0.421 0.909 0.364 CB 1.476 23 residues pruned to eliminate duplicates Z: 24 19.092 2.141 0.408 0.913 0.957 0.609 CA 0.977 24 residues pruned to eliminate duplicates Z: 12 12.135 1.847 0.785 0.799 0.909 0.545 CA 0.940 12 residues pruned to eliminate duplicates Z: 20 17.730 2.097 0.594 0.921 1.000 0.579 CA 0.856 20 residues pruned to eliminate duplicates Z: 89 31.986 2.192 0.369 0.527 0.818 0.409 CA 1.352 84 residues pruned to eliminate duplicates Z: 18 12.330 2.193 0.025 0.424 0.882 0.706 CA 1.633 18 residues pruned to eliminate duplicates Z: 9 9.683 1.729 0.437 0.606 1.000 0.625 C 1.246 7 residues pruned to eliminate duplicates Z: 18 12.591 2.232 0.073 0.497 0.882 0.529 CA 1.449 18 residues pruned to eliminate duplicates Z: 7 4.543 1.913 -0.086 0.554 1.000 0.833 C 1.006 Z: 6 3.926 2.047 0.017 0.348 1.000 0.400 CA 0.994 6 residues pruned to eliminate duplicates Z: 18 13.536 2.151 0.516 0.906 0.882 0.294 CA 0.811 18 residues pruned to eliminate duplicates Z: 8 4.576 1.831 -0.109 0.515 0.857 0.571 CB 1.218 8 residues pruned to eliminate duplicates Z: 8 16.161 2.213 0.780 0.864 1.000 0.571 CA 1.137 8 residues pruned to eliminate duplicates Z: 8 2.674 1.977 0.009 0.208 0.714 0.286 CA 1.001 8 residues pruned to eliminate duplicates Z: 13 10.621 1.799 0.608 0.551 0.833 0.583 CA 1.210 13 residues pruned to eliminate duplicates Z: 18 14.955 2.230 0.131 0.382 1.000 0.647 CA 1.630 18 residues pruned to eliminate duplicates Z: 38 23.115 2.170 0.376 0.411 0.973 0.514 CA 1.437 38 residues pruned to eliminate duplicates Z: 22 16.101 2.036 0.371 0.532 0.952 0.333 CA 1.281 22 residues pruned to eliminate duplicates Z: 67 24.276 2.134 0.388 0.507 0.803 0.348 CA 1.248 67 residues pruned to eliminate duplicates Z: 6 4.207 2.248 -0.143 0.432 0.800 0.600 CB 1.309 6 residues pruned to eliminate duplicates Z: 24 18.766 2.051 0.733 0.896 0.957 0.522 CA 0.824 24 residues pruned to eliminate duplicates Z: 53 25.550 2.106 0.496 0.605 0.923 0.404 CA 1.102 53 residues pruned to eliminate duplicates Z: 24 19.703 2.275 0.228 0.557 0.913 0.565 CA 1.523 24 residues pruned to eliminate duplicates Z: 25 16.269 2.077 0.416 0.855 0.958 0.667 CA 0.869 25 residues pruned to eliminate duplicates Z: 6 4.350 1.866 -0.178 0.771 1.000 0.600 CA 0.998 Z: 17 16.255 1.999 0.835 0.872 0.938 0.562 CA 0.861 17 residues pruned to eliminate duplicates Z: 20 17.992 2.054 0.347 0.901 1.000 0.421 CA 1.065 20 residues pruned to eliminate duplicates 6 1.054 1.689 -0.457 0.477 0.800 0.800 CB 0.657 ? Z: 14 11.610 1.998 0.543 0.779 0.615 0.462 CA 1.327 14 residues pruned to eliminate duplicates Z: 7 3.251 2.124 -0.128 0.805 0.500 0.500 CA 1.099 7 residues pruned to eliminate duplicates Z: 16 11.374 2.073 0.427 0.723 0.800 0.467 CA 1.015 16 residues pruned to eliminate duplicates Z: 6 5.294 1.226 0.752 0.810 1.000 0.800 CA 0.842 Z: 11 6.403 2.075 -0.012 0.438 0.600 0.600 CA 1.757 11 residues pruned to eliminate duplicates Z: 10 7.343 2.018 0.023 0.509 1.000 0.667 CA 1.175 10 residues pruned to eliminate duplicates Z: 19 15.358 2.118 0.648 0.911 1.000 0.556 CA 0.735 19 residues pruned to eliminate duplicates Z: 24 14.059 2.122 0.441 0.879 0.826 0.304 CA 0.841 24 residues pruned to eliminate duplicates Z: 6 5.379 1.864 0.024 0.829 1.000 0.800 CB 0.948 6 residues pruned to eliminate duplicates Z: 61 27.782 2.143 0.388 0.560 0.867 0.350 CA 1.313 61 residues pruned to eliminate duplicates Z: 21 16.027 2.033 0.595 0.903 0.850 0.400 CA 0.927 21 residues pruned to eliminate duplicates Z: 26 20.450 2.083 0.507 0.880 0.960 0.480 CA 0.983 26 residues pruned to eliminate duplicates Z: 8 3.596 1.844 -0.218 0.377 0.857 0.429 CA 1.253 Z: 11 7.065 2.237 -0.053 0.492 1.000 0.500 CA 1.063 11 residues pruned to eliminate duplicates 6 1.089 1.719 0.490 0.389 0.600 0.600 CB 0.357 ? 6 1.089 1.436 -0.009 0.100 0.600 0.200 C 0.951 ? Z: 29 17.553 2.139 0.213 0.419 0.857 0.464 CA 1.622 29 residues pruned to eliminate duplicates Z: 15 9.392 1.956 0.345 0.813 0.857 0.429 CA 0.848 15 residues pruned to eliminate duplicates Z: 8 3.589 1.588 0.661 0.280 0.571 0.571 CA 1.153 Z: 9 10.731 2.109 0.387 0.565 0.875 0.500 N 1.391 9 residues pruned to eliminate duplicates Z: 8 7.417 2.114 0.360 0.305 0.857 0.571 CB 1.413 8 residues pruned to eliminate duplicates Z: 8 3.388 1.612 0.049 0.241 0.857 0.286 N 1.193 8 residues pruned to eliminate duplicates Z: 6 4.334 2.092 0.624 0.324 1.000 0.400 CB 0.692 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.691 1.709 0.226 0.360 0.600 0.200 CA 1.113 6 residues pruned to eliminate duplicates Z: 35 13.390 2.100 0.142 0.349 0.824 0.529 CA 1.369 35 residues pruned to eliminate duplicates Z: 17 11.756 2.098 0.377 0.389 0.875 0.500 CA 1.307 17 residues pruned to eliminate duplicates Z: 15 11.282 2.213 0.211 0.447 0.929 0.571 CA 1.279 22 residues pruned to eliminate duplicates Z: 6 4.961 1.910 0.113 0.397 1.000 0.800 CA 1.163 6 residues pruned to eliminate duplicates Z: 18 11.922 2.032 0.322 0.421 0.882 0.647 CA 1.324 18 residues pruned to eliminate duplicates Z: 15 8.262 2.134 0.187 0.400 0.857 0.357 CA 1.130 15 residues pruned to eliminate duplicates Z: 18 12.796 2.102 0.406 0.413 0.824 0.412 CA 1.396 18 residues pruned to eliminate duplicates Z: 33 13.153 2.181 0.084 0.342 0.844 0.438 CA 1.385 18 residues pruned to eliminate duplicates Z: 6 2.927 1.846 0.284 0.345 0.800 0.600 CA 0.818 Z: 15 11.974 2.129 0.210 0.401 0.929 0.500 N 1.485 19 residues pruned to eliminate duplicates Z: 6 3.401 1.842 0.185 0.428 0.800 0.400 CA 0.939 6 residues pruned to eliminate duplicates Z: 13 4.626 2.214 -0.164 0.211 0.750 0.417 CA 1.353 13 residues pruned to eliminate duplicates Z: 35 16.119 2.173 0.149 0.386 0.853 0.529 CA 1.464 35 residues pruned to eliminate duplicates Z: 19 10.617 2.243 -0.055 0.400 0.833 0.556 CA 1.573 19 residues pruned to eliminate duplicates Z: 17 10.407 2.348 -0.024 0.370 0.875 0.562 CA 1.491 17 residues pruned to eliminate duplicates Z: 8 5.628 2.358 -0.182 0.251 0.857 0.429 CA 1.713 8 residues pruned to eliminate duplicates Z: 16 12.238 2.295 0.057 0.390 0.933 0.467 CA 1.568 16 residues pruned to eliminate duplicates Z: 19 13.023 2.163 0.109 0.380 0.944 0.556 CA 1.539 19 residues pruned to eliminate duplicates Z: 15 11.468 2.272 -0.085 0.429 0.929 0.357 CA 1.710 15 residues pruned to eliminate duplicates Z: 19 10.479 2.194 -0.087 0.371 0.889 0.444 CA 1.592 19 residues pruned to eliminate duplicates Z: 12 8.813 2.065 0.043 0.448 0.909 0.636 CB 1.431 12 residues pruned to eliminate duplicates Z: 16 10.862 2.306 -0.140 0.417 0.933 0.667 CA 1.653 16 residues pruned to eliminate duplicates Z: 16 9.615 2.245 -0.085 0.406 0.933 0.533 CA 1.430 16 residues pruned to eliminate duplicates Z: 17 10.546 2.285 -0.074 0.361 0.938 0.562 CA 1.543 17 residues pruned to eliminate duplicates Z: 24 9.234 2.161 -0.007 0.307 0.783 0.435 CA 1.421 24 residues pruned to eliminate duplicates Z: 9 9.754 2.118 0.218 0.633 0.875 0.750 CA 1.349 9 residues pruned to eliminate duplicates Z: 22 17.710 2.150 0.481 0.554 0.905 0.381 CA 1.272 22 residues pruned to eliminate duplicates Z: 6 8.744 2.040 0.449 0.374 1.000 1.000 CB 1.514 6 residues pruned to eliminate duplicates Z: 25 13.806 1.989 0.529 0.453 0.792 0.375 CA 1.228 25 residues pruned to eliminate duplicates Z: 22 19.001 2.200 0.377 0.568 1.000 0.333 CA 1.281 22 residues pruned to eliminate duplicates Z: 22 14.997 2.190 0.280 0.568 0.905 0.095 CA 1.209 22 residues pruned to eliminate duplicates Z: 17 12.018 2.180 0.298 0.368 0.812 0.312 CA 1.506 17 residues pruned to eliminate duplicates Z: 53 25.245 2.148 0.393 0.569 0.885 0.500 CA 1.237 53 residues pruned to eliminate duplicates Z: 44 19.688 2.163 0.359 0.642 0.837 0.465 CA 1.068 44 residues pruned to eliminate duplicates Z: 20 16.099 2.227 0.402 0.532 0.842 0.474 CA 1.361 20 residues pruned to eliminate duplicates Z: 37 22.331 2.149 0.320 0.670 0.861 0.389 CA 1.302 37 residues pruned to eliminate duplicates Z: 22 16.978 2.030 0.410 0.548 1.000 0.429 CA 1.235 22 residues pruned to eliminate duplicates Z: 21 12.928 2.164 0.200 0.547 0.800 0.350 CA 1.329 21 residues pruned to eliminate duplicates Z: 22 16.292 2.219 0.289 0.604 0.857 0.429 CA 1.314 22 residues pruned to eliminate duplicates Z: 23 16.492 2.143 0.279 0.574 1.000 0.364 CA 1.194 23 residues pruned to eliminate duplicates Z: 50 22.541 2.172 0.423 0.617 0.796 0.469 CA 1.171 50 residues pruned to eliminate duplicates Z: 32 23.715 2.151 0.497 0.633 0.935 0.419 CA 1.248 32 residues pruned to eliminate duplicates Z: 22 14.971 2.218 0.340 0.539 0.905 0.238 CA 1.169 22 residues pruned to eliminate duplicates Z: 22 17.888 2.170 0.352 0.603 0.905 0.143 CA 1.333 22 residues pruned to eliminate duplicates Z: 60 25.749 2.165 0.349 0.566 0.881 0.441 CA 1.221 60 residues pruned to eliminate duplicates Z: 42 23.778 2.198 0.414 0.636 0.805 0.317 CA 1.307 42 residues pruned to eliminate duplicates Z: 50 25.571 2.171 0.296 0.619 0.939 0.408 CA 1.236 50 residues pruned to eliminate duplicates Z: 45 24.806 2.212 0.327 0.650 0.841 0.409 CA 1.317 45 residues pruned to eliminate duplicates Z: 55 21.089 2.116 0.252 0.577 0.852 0.407 CA 1.180 55 residues pruned to eliminate duplicates Z: 49 22.730 2.168 0.318 0.639 0.875 0.375 CA 1.152 49 residues pruned to eliminate duplicates Z: 31 20.816 2.201 0.288 0.708 0.933 0.400 CA 1.189 31 residues pruned to eliminate duplicates Z: 52 25.368 2.125 0.398 0.619 0.843 0.412 CA 1.268 52 residues pruned to eliminate duplicates Z: 39 24.317 2.133 0.368 0.650 0.921 0.395 CA 1.277 39 residues pruned to eliminate duplicates Z: 29 14.825 2.164 0.195 0.618 0.821 0.393 CA 1.180 29 residues pruned to eliminate duplicates Z: 34 15.130 2.163 0.355 0.651 0.727 0.394 CA 1.074 34 residues pruned to eliminate duplicates Z: 51 22.284 2.149 0.354 0.595 0.820 0.420 CA 1.205 51 residues pruned to eliminate duplicates Z: 46 20.782 2.173 0.316 0.593 0.822 0.400 CA 1.205 46 residues pruned to eliminate duplicates Z: 39 19.163 2.091 0.341 0.546 0.816 0.605 CA 1.299 39 residues pruned to eliminate duplicates Z: 55 26.257 2.117 0.384 0.602 0.926 0.407 CA 1.195 55 residues pruned to eliminate duplicates Z: 38 15.199 2.133 0.198 0.595 0.811 0.405 CA 1.102 38 residues pruned to eliminate duplicates Z: 29 14.920 2.062 0.222 0.432 0.929 0.536 CA 1.293 29 residues pruned to eliminate duplicates Z: 32 13.233 2.116 0.225 0.602 0.710 0.419 CA 1.172 32 residues pruned to eliminate duplicates Z: 51 21.957 2.147 0.363 0.604 0.840 0.440 CA 1.144 51 residues pruned to eliminate duplicates Z: 25 15.522 2.189 0.225 0.580 0.875 0.333 CA 1.250 25 residues pruned to eliminate duplicates Z: 52 20.626 2.091 0.280 0.594 0.843 0.412 CA 1.170 52 residues pruned to eliminate duplicates Z: 62 24.898 2.155 0.334 0.539 0.885 0.492 CA 1.205 62 residues pruned to eliminate duplicates Z: 62 24.957 2.175 0.333 0.552 0.869 0.426 CA 1.206 62 residues pruned to eliminate duplicates Z: 32 15.804 2.127 0.361 0.569 0.839 0.548 CA 1.093 32 residues pruned to eliminate duplicates Z: 30 12.843 2.090 0.094 0.406 0.931 0.517 CA 1.236 30 residues pruned to eliminate duplicates Z: 16 7.978 2.168 -0.087 0.434 0.867 0.533 CA 1.286 16 residues pruned to eliminate duplicates Z: 8 2.310 1.866 -0.006 0.301 0.714 0.571 CA 0.822 8 residues pruned to eliminate duplicates Z: 44 19.000 2.131 0.343 0.632 0.814 0.326 CA 1.099 44 residues pruned to eliminate duplicates Z: 52 20.686 2.162 0.248 0.391 0.843 0.471 CA 1.429 52 residues pruned to eliminate duplicates Z: 61 26.659 2.169 0.318 0.560 0.867 0.433 CA 1.311 61 residues pruned to eliminate duplicates Z: 60 23.559 2.166 0.332 0.538 0.831 0.424 CA 1.233 60 residues pruned to eliminate duplicates Z: 40 16.479 2.160 0.117 0.372 0.872 0.385 CA 1.438 40 residues pruned to eliminate duplicates Z: 59 27.147 2.194 0.379 0.557 0.879 0.483 CA 1.267 59 residues pruned to eliminate duplicates Z: 82 32.560 2.180 0.368 0.509 0.889 0.432 CA 1.353 82 residues pruned to eliminate duplicates Z: 10 6.570 2.033 0.390 0.477 0.778 0.556 CA 1.020 10 residues pruned to eliminate duplicates Z: 91 34.859 2.175 0.367 0.512 0.911 0.389 CA 1.341 91 residues pruned to eliminate duplicates Z: 7 7.807 1.587 0.835 0.494 1.000 0.667 N 1.101 7 residues pruned to eliminate duplicates Z: 87 28.269 2.148 0.351 0.509 0.802 0.419 CA 1.298 87 residues pruned to eliminate duplicates Z: 39 25.634 2.252 0.284 0.444 0.921 0.579 CB 1.654 39 residues pruned to eliminate duplicates Z: 7 3.653 1.683 0.323 0.219 0.833 0.667 CA 1.118 7 residues pruned to eliminate duplicates Z: 36 22.649 2.223 0.323 0.494 0.943 0.543 CA 1.389 36 residues pruned to eliminate duplicates Z: 20 12.846 2.184 0.051 0.465 0.895 0.632 CA 1.486 20 residues pruned to eliminate duplicates Z: 30 17.827 2.218 0.238 0.395 0.897 0.483 CA 1.502 30 residues pruned to eliminate duplicates Z: 19 12.847 2.246 0.119 0.448 0.833 0.556 CA 1.524 19 residues pruned to eliminate duplicates Z: 22 22.929 2.385 0.300 0.514 0.952 0.619 CA 1.671 22 residues pruned to eliminate duplicates Z: 29 19.483 2.288 0.202 0.420 0.929 0.464 CA 1.566 29 residues pruned to eliminate duplicates Z: 17 11.321 2.025 0.219 0.374 0.938 0.438 CA 1.401 17 residues pruned to eliminate duplicates Z: 44 18.808 2.141 0.150 0.379 0.907 0.395 CA 1.461 44 residues pruned to eliminate duplicates Z: 33 21.836 2.280 0.238 0.473 0.906 0.531 CA 1.550 33 residues pruned to eliminate duplicates Z: 13 11.154 2.162 0.127 0.518 0.833 0.500 CA 1.558 13 residues pruned to eliminate duplicates Z: 17 15.620 2.219 0.148 0.402 1.000 0.312 CA 1.700 17 residues pruned to eliminate duplicates Z: 13 13.348 2.219 0.109 0.565 0.917 0.667 CB 1.604 13 residues pruned to eliminate duplicates Z: 20 16.277 2.290 0.163 0.396 0.947 0.526 CA 1.652 20 residues pruned to eliminate duplicates Z: 7 6.304 1.747 0.499 0.324 1.000 0.167 CA 1.193 7 residues pruned to eliminate duplicates Z: 20 13.274 2.224 0.045 0.426 0.947 0.474 CA 1.494 20 residues pruned to eliminate duplicates Z: 18 14.286 2.054 0.365 0.356 1.000 0.471 CA 1.443 17 residues pruned to eliminate duplicates Z: 7 5.999 1.968 0.494 0.648 0.667 0.500 CA 1.089 6 residues pruned to eliminate duplicates Z: 6 6.701 1.500 0.604 0.857 1.000 0.800 N 0.918 6 residues pruned to eliminate duplicates Z: 6 7.870 1.763 0.702 0.774 1.000 0.600 CA 0.920 6 residues pruned to eliminate duplicates Z: 6 9.005 1.818 0.817 0.774 1.000 0.600 CB 0.957 5 residues pruned to eliminate duplicates Z: 7 5.098 1.826 0.311 0.694 0.833 0.667 CB 0.874 7 residues pruned to eliminate duplicates Z: 7 9.752 2.037 0.527 0.647 1.000 0.500 CB 1.116 7 residues pruned to eliminate duplicates 132 residues left after pruning, divided into chains as follows: A: 34 B: 90 C: 8 CC for partial structure against native data = 13.13 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.616, Connect. = 0.727 for dens.mod. cycle 1 = 0.300, Contrast = 0.658, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.762, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.776, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.781, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.784, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.785, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.786, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.786, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.786, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1556 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 177 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 13.987 2.088 0.377 0.361 0.889 0.556 CA 1.497 B: 69 30.205 2.190 0.388 0.545 0.868 0.397 CA 1.329 14 residues pruned to eliminate duplicates C: 7 14.412 2.174 0.573 0.767 1.000 0.667 CB 1.359 7 residues pruned to eliminate duplicates D: 12 14.556 2.159 0.347 0.548 0.909 0.545 CA 1.585 12 residues pruned to eliminate duplicates E: 39 19.081 2.216 0.272 0.388 0.895 0.421 CA 1.383 39 residues pruned to eliminate duplicates F: 12 12.730 2.002 0.726 0.914 0.909 0.636 CA 0.864 12 residues pruned to eliminate duplicates G: 15 10.551 1.750 0.468 0.403 1.000 0.571 CA 1.216 15 residues pruned to eliminate duplicates H: 10 8.568 2.210 0.173 0.489 0.778 0.556 CA 1.433 10 residues pruned to eliminate duplicates I: 52 25.059 2.090 0.411 0.606 0.863 0.294 CA 1.248 35 residues pruned to eliminate duplicates J: 16 9.230 2.091 0.191 0.318 0.867 0.400 CA 1.350 16 residues pruned to eliminate duplicates K: 12 8.656 1.905 0.498 0.359 0.909 0.455 CA 1.170 12 residues pruned to eliminate duplicates L: 21 7.225 2.085 -0.132 0.247 0.800 0.450 CA 1.493 M: 17 8.451 2.077 0.044 0.302 0.875 0.438 CB 1.388 17 residues pruned to eliminate duplicates N: 32 18.261 2.131 0.312 0.367 0.903 0.355 CA 1.498 30 residues pruned to eliminate duplicates O: 6 6.742 1.823 0.322 0.807 1.000 0.800 N 0.957 6 residues pruned to eliminate duplicates P: 18 13.345 2.129 0.286 0.365 0.882 0.529 CA 1.548 18 residues pruned to eliminate duplicates Q: 20 13.727 2.077 0.558 0.904 0.947 0.526 CA 0.732 20 residues pruned to eliminate duplicates R: 8 7.058 1.924 0.213 0.382 1.000 0.429 N 1.295 8 residues pruned to eliminate duplicates S: 10 8.483 1.895 0.131 0.344 1.000 0.333 CB 1.564 10 residues pruned to eliminate duplicates T: 17 7.190 2.012 -0.003 0.248 0.875 0.438 CB 1.370 18 residues pruned to eliminate duplicates U: 6 7.219 1.891 0.182 0.795 1.000 0.600 CB 1.115 V: 6 7.382 1.602 0.731 0.713 1.000 0.800 N 0.982 W: 8 10.210 2.161 0.193 0.505 1.000 0.429 CB 1.490 8 residues pruned to eliminate duplicates X: 24 15.784 2.116 0.465 0.879 0.870 0.522 CA 0.885 24 residues pruned to eliminate duplicates Y: 20 9.200 1.937 0.289 0.391 0.842 0.474 CA 1.126 23 residues pruned to eliminate duplicates Z: 23 15.828 2.105 0.368 0.447 0.955 0.545 CB 1.297 23 residues pruned to eliminate duplicates Z: 19 11.301 2.009 0.340 0.338 0.833 0.389 CA 1.417 18 residues pruned to eliminate duplicates Z: 19 14.680 2.088 0.716 0.882 0.833 0.500 CA 0.839 19 residues pruned to eliminate duplicates Z: 9 8.789 1.993 0.267 0.884 0.750 0.375 CA 1.186 9 residues pruned to eliminate duplicates Z: 17 8.938 1.932 0.199 0.532 0.875 0.562 CA 1.068 17 residues pruned to eliminate duplicates Z: 17 11.343 2.228 -0.033 0.464 0.938 0.750 CA 1.457 21 residues pruned to eliminate duplicates Z: 28 20.690 2.224 0.313 0.424 0.926 0.444 CA 1.593 28 residues pruned to eliminate duplicates Z: 6 4.166 1.501 0.502 0.506 0.800 0.400 N 1.027 Z: 8 6.455 1.867 0.173 0.867 1.000 1.000 CB 0.815 6 0.475 1.454 0.609 0.708 0.800 0.800 CB 0.094 ? Z: 8 6.081 1.592 0.199 0.813 0.857 0.714 CA 1.070 8 residues pruned to eliminate duplicates Z: 20 15.249 2.023 0.609 0.924 1.000 0.579 CA 0.755 20 residues pruned to eliminate duplicates Z: 33 20.149 2.092 0.441 0.449 0.875 0.469 CA 1.422 17 residues pruned to eliminate duplicates Z: 6 5.512 1.903 0.141 0.775 1.000 0.600 CB 0.891 5 residues pruned to eliminate duplicates Z: 8 7.283 1.966 -0.007 0.782 1.000 0.857 CB 1.100 9 residues pruned to eliminate duplicates Z: 6 3.784 1.695 0.013 0.478 1.000 0.800 C 1.008 Z: 6 9.359 1.911 0.262 0.776 1.000 0.600 CA 1.360 6 residues pruned to eliminate duplicates Z: 11 13.595 2.148 0.855 0.854 0.800 0.500 CA 0.996 11 residues pruned to eliminate duplicates Z: 20 17.490 2.079 0.597 0.899 0.895 0.579 CA 0.965 20 residues pruned to eliminate duplicates Z: 10 13.778 2.057 0.549 0.635 0.889 0.667 CA 1.428 10 residues pruned to eliminate duplicates Z: 11 8.993 2.063 0.396 0.536 0.900 0.600 CA 1.059 11 residues pruned to eliminate duplicates Z: 51 20.283 2.191 0.255 0.400 0.840 0.460 CA 1.379 51 residues pruned to eliminate duplicates Z: 8 3.294 1.796 -0.033 0.435 0.714 0.714 CA 1.073 8 residues pruned to eliminate duplicates Z: 12 7.911 1.824 0.178 0.429 0.909 0.455 CA 1.314 12 residues pruned to eliminate duplicates Z: 13 12.579 1.946 0.332 0.613 0.917 0.500 CA 1.373 13 residues pruned to eliminate duplicates Z: 11 4.561 1.697 -0.037 0.452 1.000 0.600 C 0.927 6 residues pruned to eliminate duplicates Z: 8 13.437 2.195 0.339 0.894 1.000 0.286 CA 1.239 8 residues pruned to eliminate duplicates Z: 31 17.862 2.110 0.362 0.367 0.933 0.433 CA 1.402 31 residues pruned to eliminate duplicates Z: 8 3.883 1.912 0.439 0.355 0.571 0.429 CA 1.092 8 residues pruned to eliminate duplicates Z: 6 7.391 1.897 0.066 0.875 1.000 1.000 CB 1.189 6 residues pruned to eliminate duplicates Z: 9 5.180 1.674 0.088 0.711 0.750 0.250 CB 1.107 9 residues pruned to eliminate duplicates Z: 32 12.860 1.995 0.179 0.351 0.806 0.419 CB 1.430 32 residues pruned to eliminate duplicates Z: 6 4.930 2.049 0.418 0.796 1.000 0.600 CA 0.586 Z: 25 17.962 2.118 0.463 0.868 0.958 0.542 CA 0.903 31 residues pruned to eliminate duplicates Z: 7 5.522 1.965 -0.123 0.534 1.000 0.500 CB 1.265 7 residues pruned to eliminate duplicates Z: 21 12.481 2.036 0.241 0.428 0.800 0.550 CA 1.488 21 residues pruned to eliminate duplicates Z: 14 7.160 1.819 0.272 0.394 0.923 0.462 CB 1.040 14 residues pruned to eliminate duplicates Z: 25 14.814 2.116 0.391 0.875 0.875 0.375 CA 0.854 25 residues pruned to eliminate duplicates Z: 8 3.558 1.724 0.060 0.356 0.857 0.429 CA 1.004 8 residues pruned to eliminate duplicates Z: 23 12.312 2.044 0.242 0.348 0.864 0.455 CA 1.413 23 residues pruned to eliminate duplicates Z: 30 16.588 2.168 0.228 0.430 0.828 0.517 CA 1.504 30 residues pruned to eliminate duplicates Z: 12 8.507 1.899 0.473 0.466 0.818 0.545 CA 1.160 12 residues pruned to eliminate duplicates Z: 23 15.691 2.105 0.614 0.885 0.864 0.682 CA 0.823 23 residues pruned to eliminate duplicates Z: 15 12.003 2.006 0.322 0.473 0.857 0.286 CB 1.450 15 residues pruned to eliminate duplicates Z: 23 10.186 2.015 0.244 0.896 1.000 0.818 CA 0.621 23 residues pruned to eliminate duplicates Z: 38 22.004 2.195 0.324 0.398 0.865 0.459 CA 1.602 38 residues pruned to eliminate duplicates Z: 18 18.223 1.894 0.643 0.883 1.000 0.706 CA 1.027 18 residues pruned to eliminate duplicates Z: 7 3.844 1.889 0.170 0.727 0.833 0.833 N 0.694 Z: 7 5.223 1.612 0.623 0.775 1.000 0.500 CA 0.639 7 residues pruned to eliminate duplicates Z: 7 7.241 1.829 0.600 0.606 1.000 0.833 N 0.913 6 residues pruned to eliminate duplicates Z: 8 4.907 1.980 0.164 0.413 0.571 0.429 CB 1.542 8 residues pruned to eliminate duplicates Z: 8 7.341 1.624 0.467 0.488 0.857 0.429 C 1.376 8 residues pruned to eliminate duplicates Z: 9 2.833 1.580 -0.112 0.227 0.875 0.750 C 1.122 Z: 7 2.399 1.587 0.236 0.372 0.667 0.500 CA 0.858 Z: 23 13.850 1.952 0.701 0.875 0.955 0.773 CA 0.678 23 residues pruned to eliminate duplicates Z: 29 13.974 2.069 0.416 0.411 0.821 0.464 CA 1.205 29 residues pruned to eliminate duplicates Z: 7 4.420 1.385 0.495 0.592 1.000 0.667 CB 0.798 Z: 6 7.661 1.552 0.842 0.807 1.000 1.000 CA 0.917 6 residues pruned to eliminate duplicates Z: 8 9.077 1.952 0.102 0.716 1.000 0.571 CB 1.311 8 residues pruned to eliminate duplicates Z: 16 10.439 2.266 0.067 0.340 0.933 0.600 CA 1.420 16 residues pruned to eliminate duplicates Z: 8 5.914 2.110 0.035 0.445 1.000 0.429 CB 1.082 8 residues pruned to eliminate duplicates Z: 6 4.399 1.870 0.430 0.485 0.800 0.400 CB 0.934 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 33 15.926 2.123 0.278 0.424 0.875 0.531 CA 1.284 33 residues pruned to eliminate duplicates Z: 34 14.316 2.111 0.092 0.404 0.879 0.515 CA 1.361 17 residues pruned to eliminate duplicates 6 1.743 1.639 -0.207 0.363 1.000 0.600 CA 0.695 ? Z: 6 6.486 2.039 0.042 0.409 1.000 0.600 N 1.501 Z: 7 3.150 1.816 0.104 0.226 0.667 0.333 CA 1.326 7 residues pruned to eliminate duplicates Z: 16 11.593 2.218 0.169 0.415 0.933 0.667 CA 1.352 23 residues pruned to eliminate duplicates Z: 6 4.978 1.605 0.557 0.377 1.000 0.800 CA 1.016 6 residues pruned to eliminate duplicates Z: 13 12.727 2.154 0.355 0.438 0.917 0.667 CA 1.463 13 residues pruned to eliminate duplicates Z: 27 13.800 2.110 0.176 0.378 0.885 0.500 CA 1.404 27 residues pruned to eliminate duplicates Z: 22 14.546 2.145 0.167 0.403 0.952 0.667 CA 1.474 22 residues pruned to eliminate duplicates Z: 33 16.257 2.151 0.138 0.407 0.969 0.531 CA 1.337 33 residues pruned to eliminate duplicates Z: 37 13.494 2.061 0.211 0.370 0.833 0.528 CA 1.242 37 residues pruned to eliminate duplicates Z: 18 13.975 2.232 0.245 0.429 0.941 0.706 CA 1.395 18 residues pruned to eliminate duplicates Z: 35 18.772 2.091 0.466 0.417 0.853 0.559 CA 1.343 34 residues pruned to eliminate duplicates Z: 6 11.206 2.096 0.404 0.530 1.000 0.800 CB 1.653 6 residues pruned to eliminate duplicates Z: 48 25.137 2.174 0.395 0.617 0.851 0.362 CA 1.272 49 residues pruned to eliminate duplicates Z: 29 21.844 2.067 0.590 0.844 0.929 0.536 CA 1.006 29 residues pruned to eliminate duplicates Z: 37 23.447 2.194 0.387 0.679 0.889 0.361 CA 1.225 37 residues pruned to eliminate duplicates Z: 24 14.367 2.067 0.498 0.593 0.870 0.348 CA 1.018 24 residues pruned to eliminate duplicates Z: 36 23.399 2.199 0.424 0.666 0.829 0.314 CA 1.307 36 residues pruned to eliminate duplicates Z: 48 24.843 2.148 0.446 0.588 0.830 0.319 CA 1.293 48 residues pruned to eliminate duplicates Z: 50 21.886 2.174 0.357 0.613 0.796 0.327 CA 1.196 50 residues pruned to eliminate duplicates Z: 49 23.495 2.199 0.330 0.593 0.875 0.438 CA 1.212 49 residues pruned to eliminate duplicates Z: 50 21.394 2.163 0.403 0.622 0.796 0.449 CA 1.128 50 residues pruned to eliminate duplicates Z: 21 17.597 2.190 0.564 0.833 0.800 0.350 CA 1.077 21 residues pruned to eliminate duplicates Z: 62 28.222 2.199 0.413 0.563 0.885 0.459 CA 1.236 62 residues pruned to eliminate duplicates Z: 34 26.648 2.217 0.605 0.701 0.939 0.364 CA 1.155 34 residues pruned to eliminate duplicates Z: 19 15.799 2.173 0.802 0.889 0.889 0.333 CA 0.770 19 residues pruned to eliminate duplicates Z: 19 18.129 2.215 0.822 0.880 0.778 0.167 CA 0.987 19 residues pruned to eliminate duplicates Z: 52 26.350 2.173 0.464 0.612 0.902 0.412 CA 1.157 52 residues pruned to eliminate duplicates Z: 19 14.612 2.229 0.560 0.841 0.833 0.333 CA 0.887 19 residues pruned to eliminate duplicates Z: 22 17.346 2.104 0.522 0.733 0.857 0.381 CA 1.118 22 residues pruned to eliminate duplicates Z: 52 24.164 2.141 0.420 0.583 0.863 0.431 CA 1.191 52 residues pruned to eliminate duplicates Z: 36 19.782 2.138 0.288 0.659 0.886 0.286 CA 1.182 36 residues pruned to eliminate duplicates Z: 24 15.505 2.046 0.654 0.778 0.696 0.043 CA 1.075 24 residues pruned to eliminate duplicates Z: 37 23.453 2.151 0.494 0.675 0.806 0.250 CA 1.286 37 residues pruned to eliminate duplicates Z: 48 29.277 2.210 0.467 0.624 0.979 0.447 CA 1.197 48 residues pruned to eliminate duplicates Z: 16 11.567 2.150 0.234 0.562 0.733 0.333 CA 1.445 16 residues pruned to eliminate duplicates Z: 52 25.644 2.149 0.513 0.606 0.863 0.373 CA 1.157 52 residues pruned to eliminate duplicates Z: 20 14.844 2.073 0.631 0.828 0.684 0.263 CA 1.109 20 residues pruned to eliminate duplicates Z: 26 14.240 2.127 0.131 0.562 0.800 0.320 CA 1.393 26 residues pruned to eliminate duplicates Z: 33 14.571 2.120 0.123 0.420 0.906 0.531 CA 1.297 33 residues pruned to eliminate duplicates Z: 25 14.512 2.072 0.198 0.564 0.875 0.375 CA 1.281 25 residues pruned to eliminate duplicates Z: 51 25.172 2.170 0.349 0.608 0.880 0.260 CA 1.248 51 residues pruned to eliminate duplicates Z: 19 11.009 2.060 0.238 0.503 0.833 0.333 CA 1.218 19 residues pruned to eliminate duplicates Z: 32 17.991 2.162 0.305 0.699 0.871 0.355 CA 1.097 32 residues pruned to eliminate duplicates Z: 23 15.128 2.178 0.281 0.528 0.909 0.455 CA 1.237 23 residues pruned to eliminate duplicates Z: 10 7.557 2.192 0.096 0.513 0.778 0.333 CA 1.330 10 residues pruned to eliminate duplicates Z: 24 10.736 2.136 0.179 0.417 0.826 0.435 CA 1.173 24 residues pruned to eliminate duplicates Z: 12 5.995 2.133 0.040 0.476 0.818 0.455 CA 1.020 12 residues pruned to eliminate duplicates Z: 17 9.628 2.128 0.028 0.417 0.875 0.562 CA 1.371 17 residues pruned to eliminate duplicates Z: 48 20.446 2.121 0.365 0.518 0.830 0.489 CA 1.219 48 residues pruned to eliminate duplicates Z: 31 13.431 2.003 0.269 0.555 0.833 0.400 CA 1.097 31 residues pruned to eliminate duplicates Z: 51 21.934 2.147 0.429 0.577 0.840 0.400 CA 1.117 51 residues pruned to eliminate duplicates 6 1.737 1.569 0.344 0.375 1.000 0.400 CA 0.421 ? Z: 6 4.820 1.698 0.616 0.294 1.000 0.200 CA 0.990 6 residues pruned to eliminate duplicates Z: 9 6.831 2.129 0.407 0.379 0.750 0.375 N 1.223 9 residues pruned to eliminate duplicates Z: 36 21.146 2.253 0.261 0.480 0.886 0.514 CA 1.449 36 residues pruned to eliminate duplicates Z: 22 17.937 2.240 0.410 0.457 0.857 0.476 CA 1.510 22 residues pruned to eliminate duplicates Z: 39 25.537 2.219 0.420 0.412 0.921 0.474 CA 1.566 39 residues pruned to eliminate duplicates Z: 40 18.398 2.211 0.321 0.411 0.872 0.487 CA 1.270 40 residues pruned to eliminate duplicates Z: 90 30.704 2.186 0.286 0.499 0.831 0.315 CA 1.394 90 residues pruned to eliminate duplicates Z: 13 14.227 2.217 0.322 0.482 0.917 0.500 CA 1.558 13 residues pruned to eliminate duplicates Z: 34 21.872 2.205 0.278 0.483 0.939 0.576 CA 1.464 34 residues pruned to eliminate duplicates Z: 32 21.215 2.214 0.230 0.402 0.968 0.355 CA 1.604 32 residues pruned to eliminate duplicates Z: 29 17.236 2.240 0.277 0.406 0.857 0.500 CA 1.465 29 residues pruned to eliminate duplicates Z: 29 18.481 2.297 0.176 0.403 0.857 0.536 CA 1.670 29 residues pruned to eliminate duplicates Z: 40 21.111 2.192 0.293 0.421 0.872 0.436 CA 1.485 40 residues pruned to eliminate duplicates Z: 23 19.068 2.296 0.214 0.486 0.909 0.545 CA 1.627 23 residues pruned to eliminate duplicates Z: 43 23.995 2.228 0.295 0.371 0.929 0.476 CA 1.586 43 residues pruned to eliminate duplicates Z: 23 19.260 2.336 0.235 0.465 0.909 0.545 CA 1.622 23 residues pruned to eliminate duplicates Z: 38 21.663 2.247 0.318 0.403 0.838 0.486 CA 1.589 38 residues pruned to eliminate duplicates Z: 54 24.044 2.220 0.172 0.420 0.906 0.566 CA 1.523 54 residues pruned to eliminate duplicates Z: 40 18.026 2.192 0.207 0.399 0.923 0.615 CA 1.315 40 residues pruned to eliminate duplicates Z: 24 19.245 2.297 0.268 0.466 0.957 0.565 CA 1.492 24 residues pruned to eliminate duplicates Z: 31 14.763 2.077 0.166 0.363 0.867 0.467 CB 1.488 31 residues pruned to eliminate duplicates Z: 73 27.206 2.204 0.336 0.500 0.806 0.403 CA 1.351 73 residues pruned to eliminate duplicates Z: 26 15.672 2.268 0.154 0.359 0.880 0.400 CA 1.585 26 residues pruned to eliminate duplicates Z: 26 14.504 2.136 0.167 0.340 0.880 0.440 CA 1.574 26 residues pruned to eliminate duplicates Z: 17 15.005 2.113 0.413 0.351 0.938 0.312 CA 1.574 17 residues pruned to eliminate duplicates Z: 30 15.650 2.178 0.170 0.401 0.828 0.448 CB 1.529 30 residues pruned to eliminate duplicates Z: 16 18.122 2.270 0.236 0.388 1.000 0.467 CA 1.879 16 residues pruned to eliminate duplicates Z: 31 18.042 2.183 0.222 0.403 0.933 0.600 CA 1.465 31 residues pruned to eliminate duplicates Z: 30 18.815 2.199 0.272 0.398 0.897 0.379 CA 1.551 30 residues pruned to eliminate duplicates Z: 19 14.714 2.133 0.390 0.339 0.889 0.500 CA 1.568 19 residues pruned to eliminate duplicates Z: 16 16.338 2.278 0.236 0.388 0.933 0.467 CA 1.809 16 residues pruned to eliminate duplicates Z: 28 17.668 2.307 0.217 0.417 0.852 0.630 CA 1.551 28 residues pruned to eliminate duplicates Z: 19 9.910 2.140 0.276 0.313 0.722 0.333 CA 1.457 19 residues pruned to eliminate duplicates Z: 31 15.834 2.074 0.371 0.383 0.800 0.400 CA 1.440 31 residues pruned to eliminate duplicates Z: 12 8.024 1.689 0.327 0.486 0.909 0.455 CA 1.204 7 residues pruned to eliminate duplicates Z: 6 8.885 2.162 0.020 0.744 1.000 0.800 CB 1.448 6 residues pruned to eliminate duplicates Z: 9 9.339 1.972 0.332 0.543 0.875 0.375 CA 1.377 8 residues pruned to eliminate duplicates Z: 7 12.597 2.076 0.668 0.681 1.000 0.500 CB 1.257 8 residues pruned to eliminate duplicates Z: 6 3.812 1.853 0.350 0.535 0.800 0.400 CA 0.823 6 residues pruned to eliminate duplicates Z: 8 6.048 1.841 0.351 0.424 0.857 0.286 CB 1.161 7 residues pruned to eliminate duplicates 135 residues left after pruning, divided into chains as follows: A: 34 B: 90 C: 11 CC for partial structure against native data = 12.64 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.617, Connect. = 0.729 for dens.mod. cycle 1 = 0.300, Contrast = 0.654, Connect. = 0.734 for dens.mod. cycle 2 = 0.300, Contrast = 0.758, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.774, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.780, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.784, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.785, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.786, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.787, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.787, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1553 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 182 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 10.324 2.130 -0.056 0.391 0.938 0.500 CA 1.538 B: 28 14.537 2.030 0.372 0.373 0.852 0.556 CA 1.351 11 residues pruned to eliminate duplicates C: 25 18.617 2.166 0.428 0.430 0.917 0.417 CA 1.441 D: 27 13.894 2.028 0.255 0.305 0.846 0.462 CA 1.571 27 residues pruned to eliminate duplicates E: 34 18.553 2.133 0.282 0.403 0.909 0.545 CA 1.438 34 residues pruned to eliminate duplicates F: 60 23.145 2.135 0.410 0.539 0.814 0.424 CA 1.184 G: 12 14.428 2.050 0.568 0.886 1.000 0.727 CA 0.976 12 residues pruned to eliminate duplicates H: 22 16.992 2.174 0.246 0.515 0.905 0.571 CB 1.491 22 residues pruned to eliminate duplicates I: 8 7.335 1.779 -0.029 0.658 1.000 0.571 N 1.386 8 residues pruned to eliminate duplicates J: 61 28.506 2.192 0.415 0.571 0.883 0.417 CA 1.255 60 residues pruned to eliminate duplicates K: 7 9.082 2.148 0.043 0.601 1.000 1.000 CA 1.502 7 residues pruned to eliminate duplicates L: 6 2.852 1.540 0.366 0.525 0.800 0.600 CA 0.739 6 residues pruned to eliminate duplicates M: 17 13.707 2.125 0.384 0.339 0.812 0.438 CA 1.710 14 residues pruned to eliminate duplicates N: 39 20.645 2.106 0.463 0.543 0.816 0.342 CA 1.277 39 residues pruned to eliminate duplicates O: 19 13.738 2.037 0.420 0.868 1.000 0.722 CA 0.818 19 residues pruned to eliminate duplicates P: 7 7.159 1.819 0.035 0.657 1.000 0.667 CB 1.343 Q: 41 19.193 2.059 0.373 0.414 0.900 0.575 CA 1.305 40 residues pruned to eliminate duplicates R: 23 16.757 2.173 0.384 0.460 0.955 0.500 CA 1.297 23 residues pruned to eliminate duplicates S: 7 7.446 1.690 0.579 0.599 0.833 0.500 N 1.243 7 residues pruned to eliminate duplicates T: 39 22.433 2.161 0.370 0.434 0.895 0.579 CA 1.470 38 residues pruned to eliminate duplicates U: 34 21.596 2.093 0.406 0.390 0.970 0.515 CB 1.481 34 residues pruned to eliminate duplicates V: 8 9.749 2.166 0.609 0.874 0.857 0.714 CA 0.898 8 residues pruned to eliminate duplicates W: 8 4.769 2.041 0.213 0.221 0.714 0.286 CB 1.414 8 residues pruned to eliminate duplicates X: 14 11.536 2.058 0.306 0.568 0.923 0.538 CA 1.207 14 residues pruned to eliminate duplicates Y: 21 14.387 2.118 0.194 0.404 1.000 0.500 CA 1.406 21 residues pruned to eliminate duplicates Z: 24 19.229 2.109 0.788 0.900 0.870 0.522 CA 0.873 24 residues pruned to eliminate duplicates Z: 8 7.335 1.871 -0.153 0.701 1.000 0.429 CB 1.458 Z: 14 10.668 2.186 0.114 0.511 0.846 0.538 CA 1.420 14 residues pruned to eliminate duplicates Z: 9 4.563 1.994 -0.299 0.545 0.875 0.500 CA 1.262 9 residues pruned to eliminate duplicates Z: 26 16.294 2.194 0.230 0.368 0.920 0.480 CB 1.513 26 residues pruned to eliminate duplicates Z: 34 11.928 2.112 0.046 0.315 0.848 0.455 CA 1.359 11 residues pruned to eliminate duplicates Z: 46 20.930 2.105 0.443 0.585 0.800 0.378 CA 1.183 46 residues pruned to eliminate duplicates Z: 26 15.797 2.085 0.478 0.417 0.800 0.560 CA 1.397 26 residues pruned to eliminate duplicates Z: 25 14.245 1.980 0.531 0.899 0.875 0.417 CA 0.784 25 residues pruned to eliminate duplicates Z: 7 6.705 1.667 -0.008 0.803 1.000 1.000 CA 1.269 7 residues pruned to eliminate duplicates Z: 11 13.828 2.052 0.527 0.830 1.000 0.700 CA 1.050 11 residues pruned to eliminate duplicates Z: 8 5.952 2.146 -0.208 0.329 1.000 0.571 CB 1.597 8 residues pruned to eliminate duplicates Z: 8 6.936 2.088 0.440 0.807 0.857 0.857 CA 0.778 8 residues pruned to eliminate duplicates Z: 20 9.403 2.035 0.213 0.386 0.895 0.421 CA 1.103 20 residues pruned to eliminate duplicates Z: 85 34.667 2.165 0.421 0.538 0.917 0.405 CA 1.293 91 residues pruned to eliminate duplicates Z: 14 6.649 1.816 -0.002 0.452 1.000 0.385 CB 1.068 Z: 7 4.966 1.824 -0.068 0.625 1.000 0.500 C 1.060 Z: 16 10.703 1.922 0.286 0.435 0.867 0.600 CB 1.380 16 residues pruned to eliminate duplicates Z: 35 15.931 2.137 0.232 0.382 0.882 0.529 CA 1.334 35 residues pruned to eliminate duplicates Z: 9 6.632 1.823 0.146 0.516 1.000 0.750 CB 1.105 9 residues pruned to eliminate duplicates Z: 84 27.104 2.163 0.382 0.502 0.795 0.410 CA 1.249 85 residues pruned to eliminate duplicates Z: 6 3.540 1.840 -0.176 0.485 1.000 0.800 C 1.061 6 residues pruned to eliminate duplicates Z: 10 11.852 2.035 0.336 0.710 0.889 0.667 CA 1.351 10 residues pruned to eliminate duplicates Z: 16 10.964 2.084 0.057 0.580 0.933 0.733 CA 1.275 16 residues pruned to eliminate duplicates Z: 24 21.497 2.128 0.586 0.917 0.870 0.522 CA 1.078 24 residues pruned to eliminate duplicates Z: 13 14.321 2.225 0.284 0.495 1.000 0.667 CB 1.454 13 residues pruned to eliminate duplicates Z: 6 2.574 1.748 -0.219 0.564 0.800 0.400 C 0.990 6 residues pruned to eliminate duplicates Z: 16 15.810 2.077 0.608 0.549 0.933 0.667 CB 1.248 16 residues pruned to eliminate duplicates Z: 24 14.868 2.132 0.535 0.894 0.739 0.261 CA 0.919 24 residues pruned to eliminate duplicates Z: 6 2.439 1.367 0.296 0.298 0.800 0.600 CA 0.964 Z: 7 7.335 2.108 0.063 0.478 1.000 0.500 CA 1.367 6 residues pruned to eliminate duplicates Z: 22 16.957 2.150 0.457 0.907 0.810 0.238 CA 1.037 22 residues pruned to eliminate duplicates Z: 25 18.519 2.090 0.337 0.902 0.958 0.667 CA 1.007 25 residues pruned to eliminate duplicates Z: 18 10.904 2.075 0.379 0.337 0.824 0.471 CA 1.341 18 residues pruned to eliminate duplicates Z: 19 17.874 2.031 0.659 0.842 1.000 0.556 CA 0.931 19 residues pruned to eliminate duplicates Z: 7 4.659 1.790 0.292 0.841 0.833 0.667 CA 0.736 7 residues pruned to eliminate duplicates Z: 36 21.276 2.115 0.428 0.638 0.886 0.429 CA 1.181 36 residues pruned to eliminate duplicates 6 1.394 1.610 -0.055 0.361 1.000 0.400 CB 0.476 ? Z: 14 11.575 1.950 0.574 0.836 1.000 0.462 CA 0.783 14 residues pruned to eliminate duplicates Z: 80 28.338 2.111 0.432 0.488 0.848 0.380 CA 1.259 80 residues pruned to eliminate duplicates Z: 25 18.318 2.111 0.651 0.865 0.875 0.458 CA 0.898 25 residues pruned to eliminate duplicates Z: 10 7.318 1.850 0.252 0.489 1.000 0.556 CA 1.066 10 residues pruned to eliminate duplicates Z: 9 5.112 2.132 0.403 0.211 0.625 0.250 CA 1.360 9 residues pruned to eliminate duplicates Z: 6 2.082 1.517 -0.255 0.426 0.800 0.400 C 1.111 Z: 7 6.763 1.586 0.771 0.893 1.000 0.833 CA 0.705 7 residues pruned to eliminate duplicates Z: 8 7.240 1.686 0.417 0.556 1.000 0.429 CA 1.085 8 residues pruned to eliminate duplicates Z: 11 7.792 1.932 0.117 0.487 0.900 0.700 CB 1.284 11 residues pruned to eliminate duplicates Z: 9 12.916 2.001 0.506 0.688 0.875 0.750 CA 1.459 9 residues pruned to eliminate duplicates Z: 6 2.035 1.809 -0.067 0.168 0.800 0.400 CB 1.008 Z: 21 14.994 2.053 0.418 0.921 0.950 0.400 CA 0.853 21 residues pruned to eliminate duplicates Z: 23 12.458 2.062 0.153 0.338 0.955 0.455 CA 1.398 23 residues pruned to eliminate duplicates Z: 14 8.451 1.708 0.202 0.466 1.000 0.538 CB 1.182 14 residues pruned to eliminate duplicates Z: 9 5.776 2.243 0.044 0.244 0.875 0.625 CA 1.338 9 residues pruned to eliminate duplicates Z: 30 18.356 2.113 0.305 0.691 0.862 0.276 CA 1.204 30 residues pruned to eliminate duplicates Z: 21 15.589 2.061 0.533 0.878 0.850 0.400 CA 0.942 21 residues pruned to eliminate duplicates Z: 6 2.110 1.484 -0.267 0.250 1.000 0.400 CA 1.157 Z: 6 3.703 1.697 -0.080 0.611 1.000 0.800 C 0.954 6 residues pruned to eliminate duplicates 9 1.815 1.832 -0.202 0.297 1.000 0.375 CB 0.551 ? Z: 22 13.075 2.109 0.365 0.481 0.810 0.429 CA 1.248 22 residues pruned to eliminate duplicates Z: 6 3.836 2.164 0.432 0.489 0.600 0.400 CB 0.933 6 residues pruned to eliminate duplicates Z: 35 20.067 2.062 0.593 0.403 0.912 0.559 CA 1.272 34 residues pruned to eliminate duplicates Z: 14 7.837 1.987 0.383 0.197 0.923 0.308 CA 1.229 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 15.074 2.024 0.356 0.650 1.000 0.778 CA 1.592 10 residues pruned to eliminate duplicates Z: 22 13.984 2.145 0.196 0.372 0.905 0.619 CA 1.507 22 residues pruned to eliminate duplicates Z: 33 20.162 2.079 0.424 0.394 0.906 0.594 CA 1.486 33 residues pruned to eliminate duplicates Z: 16 11.904 1.944 0.484 0.426 0.867 0.533 CA 1.328 11 residues pruned to eliminate duplicates Z: 6 4.105 1.569 0.260 0.350 1.000 0.600 CA 1.093 6 residues pruned to eliminate duplicates Z: 31 21.191 2.087 0.484 0.394 0.967 0.533 CA 1.446 26 residues pruned to eliminate duplicates Z: 6 3.167 1.956 0.097 0.283 0.600 0.400 CA 1.404 6 residues pruned to eliminate duplicates Z: 35 18.814 2.179 0.280 0.378 0.912 0.529 CA 1.445 35 residues pruned to eliminate duplicates Z: 34 21.226 2.182 0.319 0.405 0.970 0.545 CA 1.463 34 residues pruned to eliminate duplicates Z: 35 17.737 2.135 0.259 0.399 0.912 0.559 CA 1.381 35 residues pruned to eliminate duplicates Z: 16 11.912 1.995 0.458 0.454 0.800 0.400 CB 1.386 16 residues pruned to eliminate duplicates Z: 12 12.540 2.105 0.406 0.503 0.909 0.636 CA 1.401 12 residues pruned to eliminate duplicates Z: 14 10.399 2.132 0.243 0.494 0.846 0.538 CA 1.293 14 residues pruned to eliminate duplicates Z: 27 16.755 2.099 0.431 0.468 0.962 0.615 CA 1.176 27 residues pruned to eliminate duplicates Z: 34 12.436 2.111 0.140 0.336 0.818 0.515 CA 1.315 34 residues pruned to eliminate duplicates Z: 32 13.180 2.092 0.080 0.384 0.871 0.516 CA 1.361 17 residues pruned to eliminate duplicates Z: 7 2.851 1.635 0.045 0.229 0.667 0.667 O 1.401 7 residues pruned to eliminate duplicates Z: 9 5.647 2.084 -0.027 0.255 1.000 0.625 CB 1.305 9 residues pruned to eliminate duplicates Z: 8 7.276 2.257 -0.028 0.283 1.000 0.286 CB 1.600 8 residues pruned to eliminate duplicates Z: 34 14.814 2.146 0.237 0.358 0.818 0.515 CA 1.384 34 residues pruned to eliminate duplicates Z: 7 7.292 1.965 0.233 0.541 1.000 0.667 CB 1.181 7 residues pruned to eliminate duplicates Z: 24 13.667 2.057 0.444 0.481 0.957 0.522 CA 1.023 24 residues pruned to eliminate duplicates Z: 6 5.765 1.991 0.239 0.305 1.000 0.400 CB 1.298 6 residues pruned to eliminate duplicates Z: 22 16.738 2.160 0.507 0.562 0.905 0.381 CA 1.168 22 residues pruned to eliminate duplicates Z: 12 11.358 2.170 0.456 0.693 0.909 0.455 CA 0.999 12 residues pruned to eliminate duplicates Z: 32 23.528 2.110 0.664 0.711 0.903 0.323 CA 1.100 32 residues pruned to eliminate duplicates Z: 19 16.363 2.210 0.563 0.518 0.889 0.500 CA 1.234 19 residues pruned to eliminate duplicates Z: 35 25.673 2.169 0.536 0.687 0.971 0.412 CA 1.147 35 residues pruned to eliminate duplicates Z: 42 28.668 2.213 0.496 0.619 0.927 0.415 CA 1.305 42 residues pruned to eliminate duplicates Z: 35 21.281 2.188 0.519 0.702 0.853 0.353 CA 1.071 35 residues pruned to eliminate duplicates Z: 40 26.705 2.188 0.445 0.653 0.923 0.487 CA 1.271 40 residues pruned to eliminate duplicates Z: 51 27.941 2.163 0.438 0.606 0.940 0.480 CA 1.222 51 residues pruned to eliminate duplicates Z: 9 5.688 1.864 0.845 0.545 0.875 0.375 CA 0.639 9 residues pruned to eliminate duplicates Z: 50 29.643 2.197 0.432 0.613 0.939 0.429 CA 1.288 50 residues pruned to eliminate duplicates Z: 14 13.895 2.113 0.807 0.906 1.000 0.538 CA 0.718 14 residues pruned to eliminate duplicates Z: 38 22.250 2.093 0.582 0.617 0.838 0.378 CA 1.180 38 residues pruned to eliminate duplicates Z: 35 18.641 2.161 0.400 0.661 0.853 0.353 CA 1.067 35 residues pruned to eliminate duplicates Z: 36 24.450 2.152 0.631 0.679 0.857 0.371 CA 1.165 36 residues pruned to eliminate duplicates Z: 38 19.054 2.049 0.387 0.627 0.838 0.216 CA 1.168 38 residues pruned to eliminate duplicates Z: 50 25.295 2.169 0.329 0.632 0.939 0.306 CA 1.180 50 residues pruned to eliminate duplicates Z: 22 20.251 2.186 0.670 0.871 0.905 0.286 CA 0.976 22 residues pruned to eliminate duplicates Z: 22 15.808 2.054 0.576 0.683 0.714 0.143 CA 1.261 22 residues pruned to eliminate duplicates Z: 19 11.906 2.147 0.369 0.796 0.611 0.222 CA 1.205 19 residues pruned to eliminate duplicates Z: 50 25.421 2.123 0.421 0.604 0.939 0.408 CA 1.161 50 residues pruned to eliminate duplicates Z: 83 32.115 2.202 0.404 0.518 0.878 0.476 CA 1.284 83 residues pruned to eliminate duplicates Z: 43 26.163 2.185 0.475 0.620 0.905 0.429 CA 1.236 43 residues pruned to eliminate duplicates Z: 50 21.941 2.171 0.450 0.592 0.816 0.265 CA 1.117 50 residues pruned to eliminate duplicates Z: 25 13.275 2.067 0.443 0.501 0.750 0.208 CA 1.210 25 residues pruned to eliminate duplicates Z: 16 9.822 2.125 0.292 0.520 0.733 0.400 CA 1.234 16 residues pruned to eliminate duplicates Z: 26 12.401 2.095 0.379 0.417 0.800 0.280 CA 1.170 26 residues pruned to eliminate duplicates Z: 23 10.297 2.111 0.281 0.482 0.682 0.455 CA 1.211 23 residues pruned to eliminate duplicates Z: 51 21.321 2.166 0.388 0.594 0.800 0.420 CA 1.146 51 residues pruned to eliminate duplicates Z: 26 14.377 2.118 0.450 0.522 0.760 0.440 CA 1.205 26 residues pruned to eliminate duplicates Z: 44 24.876 2.195 0.433 0.646 0.884 0.465 CA 1.190 44 residues pruned to eliminate duplicates Z: 52 20.199 2.140 0.367 0.566 0.804 0.353 CA 1.128 52 residues pruned to eliminate duplicates Z: 21 9.188 2.046 0.177 0.327 0.800 0.450 CA 1.289 21 residues pruned to eliminate duplicates Z: 14 7.761 1.977 0.053 0.444 0.846 0.462 CA 1.295 14 residues pruned to eliminate duplicates Z: 37 16.892 2.124 0.278 0.499 0.833 0.417 CA 1.245 37 residues pruned to eliminate duplicates Z: 63 24.467 2.125 0.412 0.551 0.823 0.339 CA 1.198 63 residues pruned to eliminate duplicates Z: 18 7.067 2.006 0.209 0.439 0.765 0.471 CA 0.984 18 residues pruned to eliminate duplicates Z: 28 12.298 2.079 0.239 0.494 0.815 0.481 CA 1.134 28 residues pruned to eliminate duplicates Z: 28 14.766 2.192 0.246 0.384 0.889 0.370 CA 1.324 28 residues pruned to eliminate duplicates Z: 45 22.777 2.167 0.439 0.597 0.841 0.409 CA 1.194 45 residues pruned to eliminate duplicates Z: 52 19.255 2.131 0.319 0.542 0.765 0.255 CA 1.205 52 residues pruned to eliminate duplicates Z: 13 6.825 2.086 0.202 0.356 0.917 0.417 CA 1.001 13 residues pruned to eliminate duplicates Z: 18 10.760 2.152 0.335 0.321 0.824 0.412 CA 1.343 18 residues pruned to eliminate duplicates Z: 62 26.181 2.151 0.437 0.536 0.852 0.361 CA 1.228 62 residues pruned to eliminate duplicates Z: 39 19.896 2.150 0.430 0.536 0.789 0.368 CA 1.284 39 residues pruned to eliminate duplicates Z: 42 19.562 2.155 0.324 0.370 0.902 0.488 CA 1.364 42 residues pruned to eliminate duplicates Z: 22 16.531 2.184 0.341 0.487 0.905 0.714 CA 1.379 22 residues pruned to eliminate duplicates Z: 21 7.273 2.061 0.244 0.368 0.750 0.350 CA 0.975 21 residues pruned to eliminate duplicates Z: 14 9.157 2.131 0.522 0.288 0.846 0.385 CA 1.175 14 residues pruned to eliminate duplicates Z: 13 10.492 2.119 0.341 0.384 0.833 0.417 CA 1.447 13 residues pruned to eliminate duplicates Z: 64 28.570 2.228 0.355 0.446 0.857 0.460 CA 1.470 64 residues pruned to eliminate duplicates Z: 90 34.442 2.175 0.371 0.494 0.899 0.393 CA 1.370 90 residues pruned to eliminate duplicates Z: 17 13.026 2.128 0.405 0.461 0.938 0.500 CA 1.208 17 residues pruned to eliminate duplicates Z: 29 20.940 2.251 0.364 0.391 0.893 0.393 CA 1.621 25 residues pruned to eliminate duplicates Z: 6 3.190 1.871 -0.013 0.140 0.800 0.400 CA 1.507 6 residues pruned to eliminate duplicates Z: 42 20.537 2.156 0.311 0.398 0.927 0.488 CA 1.363 42 residues pruned to eliminate duplicates Z: 51 20.934 2.169 0.270 0.425 0.840 0.460 CA 1.383 51 residues pruned to eliminate duplicates Z: 28 21.020 2.268 0.307 0.418 0.926 0.519 CB 1.605 28 residues pruned to eliminate duplicates Z: 27 24.543 2.270 0.388 0.433 1.000 0.462 CA 1.637 27 residues pruned to eliminate duplicates Z: 36 23.260 2.196 0.380 0.457 0.943 0.600 CA 1.438 36 residues pruned to eliminate duplicates Z: 58 23.570 2.126 0.352 0.437 0.877 0.456 CA 1.322 58 residues pruned to eliminate duplicates Z: 32 19.845 2.165 0.367 0.387 0.871 0.419 CA 1.559 32 residues pruned to eliminate duplicates Z: 17 11.355 2.095 0.284 0.412 0.750 0.562 CA 1.543 17 residues pruned to eliminate duplicates Z: 19 13.095 2.035 0.417 0.354 0.833 0.500 CB 1.503 19 residues pruned to eliminate duplicates Z: 38 20.697 2.157 0.358 0.425 0.892 0.486 CA 1.407 38 residues pruned to eliminate duplicates Z: 35 21.404 2.198 0.371 0.447 0.912 0.471 CA 1.410 35 residues pruned to eliminate duplicates Z: 17 15.338 2.152 0.378 0.369 0.938 0.375 CB 1.588 17 residues pruned to eliminate duplicates Z: 11 6.862 1.991 0.248 0.154 0.900 0.300 CB 1.483 10 residues pruned to eliminate duplicates Z: 6 5.917 1.892 0.427 0.191 1.000 0.400 CA 1.419 6 residues pruned to eliminate duplicates Z: 17 14.634 2.134 0.375 0.367 0.938 0.438 CA 1.534 17 residues pruned to eliminate duplicates Z: 17 10.722 2.092 0.270 0.345 0.812 0.188 CA 1.470 17 residues pruned to eliminate duplicates Z: 15 20.003 2.280 0.382 0.431 1.000 0.500 CA 1.824 16 residues pruned to eliminate duplicates Z: 7 5.226 1.791 0.163 0.324 1.000 0.167 CB 1.244 6 residues pruned to eliminate duplicates Z: 10 7.948 1.929 0.341 0.494 0.889 0.556 CA 1.159 7 residues pruned to eliminate duplicates Z: 7 6.069 1.872 0.091 0.757 1.000 0.500 CA 0.965 7 residues pruned to eliminate duplicates Z: 13 6.086 1.859 0.052 0.440 0.833 0.583 CB 1.146 12 residues pruned to eliminate duplicates Z: 8 7.387 1.664 0.615 0.822 1.000 0.571 CA 0.786 8 residues pruned to eliminate duplicates Z: 14 11.649 1.926 0.347 0.374 0.923 0.462 CA 1.543 11 residues pruned to eliminate duplicates Z: 6 7.191 2.127 0.078 0.666 1.000 0.600 CA 1.203 6 residues pruned to eliminate duplicates Z: 7 6.967 1.801 0.487 0.375 1.000 0.167 CB 1.214 7 residues pruned to eliminate duplicates Z: 15 10.506 1.780 0.524 0.455 0.929 0.500 CA 1.167 15 residues pruned to eliminate duplicates 135 residues left after pruning, divided into chains as follows: A: 34 B: 90 C: 11 CC for partial structure against native data = 12.45 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.623, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.660, Connect. = 0.734 for dens.mod. cycle 2 = 0.300, Contrast = 0.766, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.779, Connect. = 0.766 for dens.mod. cycle 4 = 0.300, Contrast = 0.787, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.790, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.793, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.795, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.797, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.798, Connect. = 0.776 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.31 - 3.43 - 2.99 - 2.72 - 2.53 - 2.38 - 2.26 - 2.16 - 2.08 - 2.01 0.532 0.523 0.510 0.513 0.477 0.416 0.491 0.527 0.455 0.414 0.634 0.607 0.599 0.616 0.579 0.515 0.589 0.650 0.559 0.518 N 1919 1928 1946 1933 1872 1936 1951 1949 1905 1849 Estimated mean FOM = 0.486 Pseudo-free CC = 51.57 % Best trace (cycle 3 with CC 18.87%) was saved as ./2prx-2.0-parrot-hancs/2prx-2.0-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.1 - Setup, data input and phasing 14.2 - FFTs and peak-searches 30.9 - Sphere of influence 1.1 - Rest of density modification 0.0 - Alpha-helix search 4157.6 - Tripeptide search 13427.7 - Chain tracing 0.0 - NCS analysis 30.5 - B-value refinement for trace 0.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 19:23:51 Total time: 17662.11 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 296.06 Used memory is bytes: 31791768