null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:40:31 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: ./1vl0-2.5-parrot-noncs/1vl0-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vl0-2.5-parrot-noncs/1vl0-2.5-parrot-noncs.ins Phases from ./1vl0-2.5-parrot-noncs/1vl0-2.5-parrot-noncs.phi Native data from ./1vl0-2.5-parrot-noncs/1vl0-2.5-parrot-noncs.hkl Listing output to ./1vl0-2.5-parrot-noncs/1vl0-2.5-parrot-noncs.lst Phases output to ./1vl0-2.5-parrot-noncs/1vl0-2.5-parrot-noncs.phs Poly-Ala trace output to ./1vl0-2.5-parrot-noncs/1vl0-2.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 21 Allowed origin shift code: 5 36589 Reflections read from file ./1vl0-2.5-parrot-noncs/1vl0-2.5-parrot-noncs.phi 36589 Reflections read from file ./1vl0-2.5-parrot-noncs/1vl0-2.5-parrot-noncs.hkl 36589 Unique data, highest resolution = 2.500 Angstroms Anisotropic scaling: intensities multiplied by 0.000377h^2 +0.000066k^2 -0.000169l^2 +0.000000kl +0.000000hl +0.000000hk 189 Reflections with d > 2.700 and 0 in range 2.700 > d > 2.500 added Density sharpening factor set to 0.00 Fourier grid = 128 x 256 x 46 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.695 = 0.157, Contrast = 0.043, Connect. = 0.514 for dens.mod. cycle 1 = 0.167, Contrast = 0.095, Connect. = 0.551 for dens.mod. cycle 2 = 0.183, Contrast = 0.139, Connect. = 0.593 for dens.mod. cycle 3 = 0.199, Contrast = 0.196, Connect. = 0.627 for dens.mod. cycle 4 = 0.215, Contrast = 0.240, Connect. = 0.648 for dens.mod. cycle 5 = 0.230, Contrast = 0.271, Connect. = 0.658 for dens.mod. cycle 6 = 0.246, Contrast = 0.301, Connect. = 0.667 for dens.mod. cycle 7 = 0.260, Contrast = 0.321, Connect. = 0.670 for dens.mod. cycle 8 = 0.271, Contrast = 0.339, Connect. = 0.672 for dens.mod. cycle 9 = 0.280, Contrast = 0.358, Connect. = 0.678 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3497 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 706 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 7.282 1.380 0.574 0.764 0.857 0.857 CB 1.169 B: 6 3.635 1.194 0.573 0.807 1.000 0.400 N 0.662 C: 6 2.121 1.437 0.012 0.395 1.000 0.600 CB 0.729 7 1.320 1.427 -0.056 0.331 0.667 0.500 CB 0.722 ? D: 8 2.286 1.131 0.701 0.468 0.857 0.429 CB 0.541 E: 7 5.020 1.230 0.555 0.680 1.000 0.667 CB 0.908 F: 6 2.710 1.378 0.707 0.288 0.600 0.400 O 1.089 G: 10 3.594 1.284 0.482 0.358 0.889 0.556 CB 0.826 H: 6 3.231 1.275 0.488 0.385 1.000 0.600 O 0.860 I: 6 2.957 1.616 -0.205 0.756 1.000 1.000 CB 0.819 J: 6 4.371 1.088 0.678 0.842 1.000 1.000 CB 0.798 K: 7 2.796 1.542 -0.092 0.445 0.667 0.333 N 1.294 L: 6 4.133 1.409 0.143 0.741 1.000 0.800 O 0.924 M: 8 9.120 1.459 0.876 0.825 1.000 0.857 N 0.951 N: 6 5.335 1.486 0.900 0.334 0.800 0.400 CB 1.267 O: 8 6.243 1.516 0.491 0.433 0.857 0.571 N 1.305 P: 7 2.605 1.298 0.383 0.302 0.833 0.333 CB 0.886 Q: 6 2.796 1.257 0.257 0.680 0.800 0.800 O 0.838 R: 8 3.640 1.548 0.720 0.278 0.571 0.571 CB 1.163 S: 7 2.278 1.250 0.412 0.404 0.833 0.500 CB 0.699 8 1.554 1.376 0.357 0.080 0.571 0.286 CB 0.950 ? 6 1.587 1.282 0.520 0.480 0.600 0.600 CB 0.620 ? T: 10 2.260 1.445 0.340 0.162 0.667 0.222 CB 0.882 U: 6 6.508 1.283 0.844 0.883 1.000 1.000 CA 0.890 V: 6 2.210 1.614 0.564 0.295 0.600 0.400 CB 0.821 W: 7 2.122 1.467 0.106 0.248 0.667 0.333 N 1.072 8 1.840 1.217 0.185 0.401 0.571 0.286 CB 0.937 ? X: 6 2.502 1.358 0.512 0.296 0.800 0.400 CB 0.856 7 1.906 1.257 0.476 0.244 0.833 0.500 CB 0.676 ? Y: 9 6.073 1.478 0.305 0.586 0.875 0.500 N 1.172 Z: 6 3.121 1.213 -0.056 0.797 1.000 0.400 CB 0.940 7 1.267 1.201 0.375 0.384 0.667 0.500 N 0.531 ? Z: 7 2.516 1.479 0.594 0.248 0.667 0.500 N 0.873 6 0.677 1.096 0.432 0.819 1.000 0.800 CB 0.146 ? Z: 7 3.659 1.478 0.190 0.337 0.833 0.333 CA 1.218 Z: 7 3.218 1.273 0.182 0.501 0.833 0.500 O 1.046 Z: 8 2.466 1.321 0.643 0.307 0.714 0.429 N 0.745 Z: 7 2.285 1.342 0.363 0.335 0.667 0.333 CB 0.916 Z: 12 2.942 1.320 0.599 0.135 0.636 0.455 CB 1.040 8 1.887 1.363 0.041 0.287 0.714 0.571 N 0.894 ? Z: 12 5.235 1.380 0.496 0.360 0.818 0.364 C 1.087 7 1.830 1.292 0.296 0.268 0.667 0.500 N 0.871 ? 6 1.149 1.255 0.610 0.335 0.600 0.600 CB 0.508 ? Z: 7 2.907 1.401 0.500 0.249 0.667 0.500 N 1.131 Z: 9 3.110 1.476 0.614 0.195 0.750 0.500 CB 0.886 9 residues pruned to eliminate duplicates Z: 6 3.283 1.216 0.801 0.394 0.800 0.600 CA 0.937 Z: 9 3.082 1.251 0.285 0.220 0.875 0.250 CB 1.076 Z: 7 3.033 1.321 0.245 0.382 1.000 0.833 O 0.854 Z: 10 3.727 1.446 0.665 0.129 0.667 0.111 C 1.230 Z: 10 2.952 1.445 0.214 0.166 0.667 0.444 N 1.265 Z: 6 2.537 1.370 0.286 0.273 0.800 0.400 O 1.041 Z: 9 2.514 1.383 0.172 0.297 0.625 0.375 CB 1.100 6 1.553 1.312 0.325 0.567 1.000 0.800 CB 0.374 ? Z: 8 2.568 1.262 0.340 0.458 0.714 0.429 CB 0.839 7 1.684 1.332 0.345 0.393 0.500 0.500 CB 0.859 ? Z: 7 4.097 1.335 0.242 0.565 0.833 0.333 CB 1.137 6 1.942 1.149 0.400 0.591 0.800 0.600 N 0.619 ? Z: 6 3.032 1.371 0.086 0.407 1.000 1.000 N 1.004 6 1.474 1.137 0.613 0.215 0.600 0.200 O 0.837 ? Z: 6 3.214 1.273 0.237 0.685 1.000 0.400 CB 0.771 Z: 6 3.694 1.375 0.395 0.450 0.800 0.600 O 1.133 Z: 9 3.278 1.456 0.449 0.224 0.750 0.375 CB 1.012 Z: 7 2.435 1.387 0.135 0.250 0.833 0.667 CB 1.011 Z: 13 2.794 1.308 0.360 0.212 0.750 0.417 CB 0.850 7 residues pruned to eliminate duplicates Z: 6 4.421 1.454 0.517 0.484 0.800 0.600 N 1.139 Z: 11 4.424 1.372 0.664 0.212 0.900 0.600 CB 0.957 Z: 6 3.333 1.448 0.311 0.470 0.800 0.800 N 1.013 Z: 6 3.261 1.061 1.162 0.468 0.800 0.400 N 0.821 Z: 6 3.435 1.223 0.649 0.450 0.800 0.600 N 1.003 Z: 6 2.842 1.138 0.622 0.678 0.800 0.600 N 0.731 Z: 9 4.438 1.302 0.524 0.401 0.875 0.375 N 1.003 6 1.857 1.043 0.950 0.479 0.600 0.200 N 0.695 ? Z: 9 2.302 1.199 0.699 0.323 0.875 0.250 CB 0.555 Z: 6 2.256 1.370 0.533 0.299 0.600 0.400 N 1.002 Z: 7 2.753 1.273 0.453 0.455 0.667 0.500 N 0.954 Z: 7 3.224 1.167 0.225 0.507 1.000 0.500 N 0.915 5 residues pruned to eliminate duplicates 6 1.235 1.422 0.442 0.295 0.400 0.400 N 0.847 ? Z: 7 4.007 1.497 -0.082 0.598 1.000 0.833 N 1.085 6 residues pruned to eliminate duplicates 6 1.657 1.406 -0.153 0.248 0.800 0.600 N 1.039 ? Z: 7 2.069 1.480 0.745 0.099 0.500 0.333 N 1.091 Z: 6 4.415 1.478 0.422 0.471 0.800 0.200 CB 1.209 Z: 6 2.085 1.376 0.543 0.262 0.600 0.200 N 0.961 Z: 7 3.448 1.274 0.501 0.343 0.833 0.500 O 1.047 6 1.752 1.304 0.320 0.569 0.800 0.600 N 0.532 ? Z: 9 2.835 1.432 0.529 0.432 0.750 0.500 CB 0.655 Z: 8 3.378 1.360 0.613 0.202 0.857 0.429 CB 0.967 Z: 8 2.647 1.326 0.101 0.277 0.857 0.429 N 1.030 Z: 8 2.115 1.052 0.280 0.398 0.857 0.429 CB 0.770 190 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 6 D: 6 E: 8 F: 6 G: 8 H: 6 I: 9 J: 6 K: 7 L: 12 M: 7 N: 8 O: 7 P: 12 Q: 6 R: 7 S: 6 T: 6 U: 9 V: 6 W: 7 X: 6 Y: 7 Z: 8 CC for partial structure against native data = 7.11 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.391, Connect. = 0.601 for dens.mod. cycle 1 = 0.300, Contrast = 0.444, Connect. = 0.606 for dens.mod. cycle 2 = 0.300, Contrast = 0.477, Connect. = 0.641 for dens.mod. cycle 3 = 0.300, Contrast = 0.490, Connect. = 0.660 for dens.mod. cycle 4 = 0.300, Contrast = 0.500, Connect. = 0.672 for dens.mod. cycle 5 = 0.300, Contrast = 0.510, Connect. = 0.682 for dens.mod. cycle 6 = 0.300, Contrast = 0.519, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.526, Connect. = 0.698 for dens.mod. cycle 8 = 0.300, Contrast = 0.530, Connect. = 0.703 for dens.mod. cycle 9 = 0.300, Contrast = 0.532, Connect. = 0.707 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3104 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 576 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.152 1.874 0.506 0.626 1.000 0.714 CA 1.207 B: 6 4.515 1.922 0.468 0.725 0.800 0.600 CB 0.730 C: 6 5.518 1.637 0.438 0.786 1.000 0.800 CB 0.815 6 residues pruned to eliminate duplicates D: 8 2.107 1.580 0.253 0.206 0.857 0.714 CB 0.665 E: 8 4.499 1.612 0.463 0.372 0.714 0.571 N 1.157 F: 8 4.875 1.642 0.480 0.436 0.857 0.714 CB 0.945 G: 6 4.089 1.991 -0.051 0.294 0.800 0.600 CB 1.525 6 residues pruned to eliminate duplicates H: 7 3.090 1.530 0.301 0.421 0.667 0.500 CB 1.031 I: 9 3.271 1.518 0.441 0.264 0.875 0.625 CB 0.791 J: 6 5.921 1.733 0.700 0.449 0.800 0.600 CB 1.184 K: 6 4.141 1.732 0.417 0.697 1.000 0.600 CB 0.631 L: 6 4.701 1.557 0.396 0.767 1.000 0.800 CB 0.763 M: 6 6.749 1.581 0.356 0.761 1.000 0.800 N 1.117 N: 6 2.259 1.444 0.341 0.294 0.600 0.600 CB 1.095 O: 7 2.708 1.864 0.167 0.424 0.667 0.667 CB 0.826 P: 7 6.029 1.654 0.396 0.370 1.000 0.500 CB 1.226 Q: 6 2.641 1.374 0.541 0.426 0.800 0.400 N 0.753 R: 8 3.725 1.607 0.013 0.326 1.000 0.714 CB 1.047 S: 8 2.106 1.386 0.090 0.223 0.714 0.286 N 1.021 T: 6 4.826 1.403 0.655 0.544 0.800 0.400 N 1.113 U: 7 2.970 1.664 0.384 0.254 0.667 0.333 CB 1.048 V: 6 4.724 1.774 -0.207 0.495 1.000 0.800 C 1.509 7 residues pruned to eliminate duplicates W: 6 3.183 1.721 0.817 0.302 0.600 0.400 CB 0.945 4 residues pruned to eliminate duplicates 6 1.303 1.431 0.264 0.140 0.600 0.200 C 0.838 ? X: 6 3.104 1.484 0.318 0.270 0.800 0.600 O 1.151 Y: 6 3.390 1.590 0.258 0.470 0.800 0.600 O 0.976 Z: 6 2.374 1.343 0.636 0.288 0.800 0.400 N 0.767 Z: 8 5.236 1.340 0.462 0.818 1.000 0.571 CB 0.766 6 1.223 1.476 0.266 0.254 0.600 0.400 CB 0.647 ? Z: 7 11.904 1.615 1.028 0.755 1.000 0.500 N 1.182 6 residues pruned to eliminate duplicates Z: 6 4.417 1.445 0.757 0.493 0.800 0.400 CB 0.980 Z: 7 3.901 1.698 0.286 0.245 0.667 0.667 N 1.467 Z: 6 5.158 1.587 0.270 0.667 0.800 0.600 CA 1.226 6 residues pruned to eliminate duplicates Z: 7 4.854 1.292 0.598 0.836 0.833 0.667 CB 0.862 Z: 6 6.172 1.587 0.418 0.640 1.000 0.400 N 1.075 Z: 11 4.153 1.417 0.227 0.340 0.900 0.500 CB 0.999 Z: 6 2.831 1.352 0.813 0.328 0.800 0.400 N 0.780 Z: 11 6.783 1.746 0.466 0.408 0.800 0.500 CB 1.154 Z: 7 3.760 1.486 0.792 0.334 1.000 0.500 CB 0.691 Z: 6 9.076 1.819 0.875 0.670 1.000 0.600 CB 1.017 Z: 6 3.868 1.539 0.379 0.331 0.800 0.400 O 1.225 6 1.505 1.245 0.429 0.305 0.600 0.400 CB 0.784 ? Z: 8 2.693 1.447 0.248 0.332 0.714 0.571 CB 0.948 Z: 7 2.718 1.831 0.335 0.134 0.500 0.167 CB 1.431 Z: 9 8.139 1.350 1.023 0.578 1.000 0.250 N 0.978 Z: 8 3.731 1.493 0.673 0.071 0.857 0.000 CB 1.153 Z: 6 3.351 1.272 0.436 0.540 0.800 0.600 O 0.986 6 1.821 1.336 -0.041 0.479 0.800 0.600 CB 0.811 ? Z: 10 3.050 1.251 0.100 0.377 0.778 0.333 N 1.084 8 1.856 1.342 0.314 0.258 0.571 0.286 CB 0.919 ? Z: 8 4.366 1.260 0.787 0.757 1.000 0.571 CB 0.583 Z: 11 3.838 1.422 0.408 0.305 0.900 0.500 CB 0.837 Z: 7 5.047 1.873 0.318 0.315 0.667 0.167 CB 1.535 Z: 10 3.945 1.428 0.169 0.384 0.889 0.444 CB 1.002 8 residues pruned to eliminate duplicates Z: 7 2.764 1.347 0.511 0.333 0.833 0.500 N 0.799 Z: 7 2.968 1.264 0.480 0.514 0.667 0.500 CB 0.958 Z: 8 2.579 1.428 0.090 0.310 0.714 0.571 CB 1.082 Z: 6 2.601 1.332 0.593 0.275 0.600 0.200 CA 1.179 Using tripeptides from previous cycle as seeds Z: 7 4.302 1.392 0.750 0.733 0.667 0.500 CB 0.877 Z: 11 5.903 1.272 0.489 0.789 0.900 0.700 CB 0.849 15 residues pruned to eliminate duplicates Z: 6 3.804 1.305 0.273 0.661 0.800 0.200 O 1.103 6 residues pruned to eliminate duplicates Z: 7 6.441 1.922 0.297 0.504 0.833 0.667 N 1.261 6 residues pruned to eliminate duplicates Z: 6 4.924 1.905 0.402 0.663 0.800 0.400 CB 0.886 6 residues pruned to eliminate duplicates Z: 7 4.336 2.005 0.315 0.402 0.667 0.167 CB 1.117 7 residues pruned to eliminate duplicates Z: 7 6.066 1.873 0.338 0.531 0.833 0.500 CA 1.150 7 residues pruned to eliminate duplicates Z: 6 2.993 1.637 0.377 0.445 0.800 0.400 N 0.786 6 residues pruned to eliminate duplicates Z: 6 7.368 1.597 0.366 0.628 1.000 0.600 N 1.339 5 residues pruned to eliminate duplicates Z: 7 5.060 1.501 0.338 0.652 1.000 0.500 N 0.893 7 residues pruned to eliminate duplicates Z: 6 4.320 1.689 0.099 0.554 0.800 0.600 N 1.234 6 residues pruned to eliminate duplicates Z: 6 2.529 1.421 0.685 0.299 0.800 0.400 CB 0.739 Z: 7 6.243 1.490 0.332 0.734 0.833 0.500 O 1.248 6 residues pruned to eliminate duplicates Z: 9 9.881 1.535 0.684 0.816 1.000 0.875 N 1.027 9 residues pruned to eliminate duplicates Z: 9 6.742 1.603 0.466 0.535 0.875 0.625 N 1.119 9 residues pruned to eliminate duplicates Z: 6 2.548 1.658 -0.071 0.402 0.800 0.400 CB 1.026 6 residues pruned to eliminate duplicates Z: 6 5.783 1.544 0.649 0.444 0.800 0.400 O 1.346 Z: 6 4.748 1.327 0.952 0.487 1.000 0.600 O 0.830 6 residues pruned to eliminate duplicates Z: 8 3.877 1.605 -0.151 0.347 1.000 0.571 CB 1.270 Z: 8 3.775 1.216 0.863 0.822 0.714 0.571 C 0.667 Z: 8 5.801 1.216 0.834 0.810 1.000 0.714 C 0.751 8 residues pruned to eliminate duplicates Z: 6 3.899 1.090 0.734 0.574 1.000 0.600 CB 0.858 Z: 6 4.369 1.569 0.026 0.570 1.000 0.200 CB 1.134 7 residues pruned to eliminate duplicates Z: 6 3.026 1.344 0.787 0.413 0.800 0.600 CB 0.771 Z: 6 4.091 1.810 0.446 0.311 0.800 0.400 CA 1.077 6 residues pruned to eliminate duplicates Z: 6 12.580 1.911 0.330 0.839 1.000 1.000 CA 1.654 6 residues pruned to eliminate duplicates Z: 6 2.548 1.471 0.330 0.366 0.800 0.200 CB 0.841 Z: 6 4.250 1.618 0.276 0.798 0.600 0.600 CB 1.181 Z: 6 2.980 1.257 0.819 0.475 0.600 0.200 O 0.996 157 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 7 E: 7 F: 6 G: 11 H: 7 I: 6 J: 9 K: 7 L: 6 M: 11 N: 7 O: 7 P: 8 Q: 6 R: 8 S: 6 T: 6 U: 6 V: 6 CC for partial structure against native data = 6.73 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.456, Connect. = 0.606 for dens.mod. cycle 1 = 0.300, Contrast = 0.539, Connect. = 0.638 for dens.mod. cycle 2 = 0.300, Contrast = 0.566, Connect. = 0.672 for dens.mod. cycle 3 = 0.300, Contrast = 0.567, Connect. = 0.685 for dens.mod. cycle 4 = 0.300, Contrast = 0.566, Connect. = 0.694 for dens.mod. cycle 5 = 0.300, Contrast = 0.564, Connect. = 0.700 for dens.mod. cycle 6 = 0.300, Contrast = 0.562, Connect. = 0.704 for dens.mod. cycle 7 = 0.300, Contrast = 0.560, Connect. = 0.708 for dens.mod. cycle 8 = 0.300, Contrast = 0.558, Connect. = 0.711 for dens.mod. cycle 9 = 0.300, Contrast = 0.557, Connect. = 0.713 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3018 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 565 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.949 2.240 0.102 0.740 0.800 0.400 CB 1.633 B: 9 5.313 1.804 0.202 0.349 0.875 0.375 N 1.165 C: 11 15.160 1.936 0.369 0.752 1.000 0.700 O 1.444 D: 7 9.626 1.803 0.707 0.495 1.000 0.667 N 1.283 E: 12 11.927 1.910 0.169 0.756 0.909 0.545 N 1.411 12 residues pruned to eliminate duplicates F: 6 12.421 2.247 0.269 0.803 1.000 0.800 CB 1.496 6 residues pruned to eliminate duplicates G: 6 10.749 2.062 0.505 0.671 1.000 0.600 CB 1.323 H: 6 4.508 1.788 0.116 0.556 0.800 0.400 CB 1.196 I: 7 5.238 1.793 0.384 0.783 0.667 0.667 CB 1.007 J: 7 6.600 1.880 0.443 0.499 0.833 0.500 CB 1.193 K: 7 8.143 1.594 0.575 0.555 1.000 0.500 CB 1.255 L: 10 14.045 1.976 0.396 0.774 0.889 0.667 O 1.499 10 residues pruned to eliminate duplicates M: 7 6.556 1.762 -0.180 0.794 1.000 0.667 O 1.431 7 residues pruned to eliminate duplicates N: 9 10.014 1.758 0.951 0.788 0.750 0.500 CB 1.069 O: 8 9.519 1.803 0.126 0.683 1.000 0.857 CB 1.498 P: 7 6.216 1.931 0.019 0.495 0.833 0.500 CB 1.556 7 residues pruned to eliminate duplicates Q: 6 7.612 1.915 0.510 0.580 0.800 0.800 N 1.363 6 residues pruned to eliminate duplicates R: 6 9.480 1.857 0.960 0.604 0.800 0.600 CB 1.319 6 residues pruned to eliminate duplicates S: 7 6.320 1.912 0.521 0.522 0.667 0.500 CB 1.302 8 residues pruned to eliminate duplicates T: 6 3.660 1.836 0.134 0.278 0.800 0.800 CB 1.262 U: 7 3.505 1.598 0.140 0.464 0.667 0.500 CB 1.222 V: 6 6.051 2.047 0.422 0.584 0.600 0.400 CB 1.429 W: 14 3.654 1.388 0.185 0.293 0.692 0.231 N 1.122 X: 6 7.100 1.667 0.433 0.701 1.000 0.600 CB 1.108 Y: 7 3.096 1.556 0.126 0.546 0.833 0.500 CB 0.828 Z: 6 2.427 1.491 -0.068 0.556 0.800 0.400 CB 0.925 Z: 7 5.632 1.609 0.572 0.443 0.833 0.500 N 1.156 6 1.705 1.525 0.330 0.334 0.600 0.600 CB 0.752 ? Z: 6 2.740 1.744 0.214 0.547 0.600 0.600 CB 0.921 Z: 7 9.287 1.756 0.441 0.835 0.833 0.667 N 1.348 Z: 6 2.718 1.172 1.050 0.789 0.800 0.600 C 0.490 Z: 6 3.004 1.212 0.734 0.410 0.800 0.600 CB 0.878 Z: 10 3.606 1.334 0.514 0.291 0.889 0.333 O 0.847 Z: 8 2.475 1.161 0.846 0.355 0.571 0.286 CB 0.893 Z: 6 3.253 1.371 0.523 0.470 0.600 0.600 CB 1.198 Z: 6 3.521 1.374 0.384 0.523 0.800 0.600 N 1.012 Z: 7 3.662 1.754 0.658 0.284 0.500 0.333 CB 1.312 Z: 6 3.577 1.656 0.092 0.445 1.000 0.400 CB 0.936 Z: 6 2.113 1.368 1.196 0.295 0.600 0.400 N 0.660 Z: 7 2.258 1.462 0.347 0.330 0.667 0.333 CB 0.846 Z: 9 5.193 1.486 0.384 0.450 0.875 0.500 O 1.074 Z: 6 2.752 1.477 0.261 0.459 0.600 0.600 O 1.149 Z: 7 3.393 1.590 0.290 0.515 0.833 0.333 CB 0.798 Z: 6 4.938 1.765 0.812 0.722 0.800 0.800 CB 0.706 Z: 10 5.254 1.627 0.110 0.493 0.889 0.444 CB 1.099 Z: 6 2.310 1.517 0.624 0.298 0.600 0.400 C 0.876 Z: 7 5.839 1.319 0.691 0.592 1.000 0.500 CB 0.979 Z: 6 2.520 1.075 0.653 0.474 0.800 0.400 N 0.814 Z: 6 2.765 1.347 0.180 0.373 0.800 0.400 N 1.114 Z: 7 2.448 1.511 0.238 0.346 0.667 0.333 CB 0.947 Z: 7 2.650 1.503 0.134 0.391 1.000 0.167 CB 0.713 6 residues pruned to eliminate duplicates Z: 6 3.548 1.350 0.479 0.672 0.800 0.600 CB 0.848 6 1.759 1.096 0.030 0.391 0.800 0.400 O 0.978 ? Z: 6 2.779 1.375 0.579 0.165 0.800 0.400 N 1.076 6 1.106 1.412 -0.218 0.429 1.000 0.400 CB 0.482 ? Z: 10 2.605 1.580 0.253 0.224 0.667 0.333 CB 0.909 Z: 7 3.083 1.423 0.085 0.290 0.833 0.667 CA 1.238 Z: 6 2.767 1.498 0.053 0.290 0.800 0.600 CB 1.242 Z: 8 5.829 1.794 0.596 0.473 0.714 0.571 CB 1.107 6 1.257 1.144 0.851 0.390 0.600 0.400 CB 0.497 ? Z: 6 2.273 1.614 0.157 0.370 0.600 0.400 CB 1.043 Z: 6 2.420 1.509 0.257 0.373 0.600 0.400 CB 1.090 6 residues pruned to eliminate duplicates Z: 6 3.360 1.067 0.531 0.747 1.000 0.800 O 0.737 Z: 6 4.260 1.915 -0.366 0.698 1.000 0.600 CB 1.310 Z: 6 2.842 1.514 0.324 0.190 0.800 0.200 CB 1.149 Z: 8 3.341 1.314 0.185 0.331 1.000 0.714 CB 0.977 Z: 9 4.392 1.403 0.228 0.386 0.875 0.375 N 1.163 Z: 6 3.877 1.731 0.135 0.410 0.800 0.400 N 1.212 Z: 7 2.355 1.594 0.852 0.083 0.500 0.333 CB 1.117 4 residues pruned to eliminate duplicates Z: 7 6.664 1.367 0.769 0.663 1.000 0.667 C 0.967 7 1.273 1.397 0.349 0.179 0.500 0.333 CB 0.812 ? Z: 7 3.863 1.620 0.729 0.249 0.833 0.500 N 0.903 Z: 8 5.817 1.695 -0.062 0.684 1.000 0.714 CB 1.169 6 residues pruned to eliminate duplicates 6 1.663 1.244 -0.090 0.490 0.800 0.400 N 0.830 ? Z: 9 3.501 1.443 0.391 0.440 0.875 0.375 CB 0.750 Z: 7 3.363 1.612 0.088 0.286 1.000 0.833 CB 0.996 6 -0.121 1.037 0.363 0.300 0.600 0.400 N-0.079 ? Z: 9 5.148 1.474 0.111 0.563 1.000 0.625 CB 1.045 Z: 6 2.297 1.525 0.434 0.296 0.600 0.600 CB 0.983 Z: 10 4.669 1.488 0.460 0.371 0.778 0.222 N 1.058 Z: 9 4.378 1.535 0.628 0.380 0.750 0.500 CB 0.938 7 residues pruned to eliminate duplicates 6 1.043 1.182 0.582 0.332 0.600 0.400 CA 0.500 ? Z: 6 2.215 1.607 0.102 0.299 0.600 0.400 N 1.167 Using tripeptides from previous cycle as seeds Z: 6 7.495 1.804 0.349 0.407 1.000 0.400 N 1.518 Z: 6 4.613 1.452 0.838 0.293 0.800 0.600 N 1.219 Z: 6 2.075 1.557 -0.296 0.323 0.800 0.400 O 1.286 Z: 6 4.003 1.535 0.074 0.418 1.000 0.400 N 1.184 6 residues pruned to eliminate duplicates Z: 6 2.129 1.667 0.808 0.185 1.000 0.400 CB 0.461 Z: 6 2.796 1.360 0.671 0.465 0.800 0.200 CB 0.713 Z: 6 5.883 1.532 0.655 0.444 1.000 0.600 N 1.099 Z: 11 18.988 1.972 0.546 0.786 1.000 0.400 CB 1.530 10 residues pruned to eliminate duplicates Z: 11 14.450 1.933 0.544 0.689 0.900 0.200 CB 1.430 11 residues pruned to eliminate duplicates Z: 10 9.728 1.876 0.592 0.698 0.889 0.556 N 1.019 10 residues pruned to eliminate duplicates Z: 11 15.559 1.976 0.468 0.873 1.000 0.800 N 1.236 11 residues pruned to eliminate duplicates Z: 10 15.823 1.945 0.597 0.775 1.000 0.556 N 1.332 10 residues pruned to eliminate duplicates Z: 8 4.752 1.979 0.081 0.290 0.714 0.429 O 1.487 8 residues pruned to eliminate duplicates Z: 11 13.537 2.035 0.312 0.612 0.900 0.600 N 1.602 11 residues pruned to eliminate duplicates Z: 10 11.700 1.950 0.368 0.814 0.889 0.778 N 1.253 10 residues pruned to eliminate duplicates Z: 8 10.161 2.057 0.525 0.630 0.714 0.429 N 1.516 8 residues pruned to eliminate duplicates Z: 7 12.362 2.083 0.339 0.637 1.000 0.333 N 1.590 6 residues pruned to eliminate duplicates Z: 7 9.168 2.036 0.483 0.648 0.667 0.500 N 1.620 7 residues pruned to eliminate duplicates Z: 8 4.934 1.812 1.142 0.227 0.571 0.143 CA 1.156 6 residues pruned to eliminate duplicates Z: 6 10.203 1.923 0.393 0.616 1.000 0.800 CB 1.526 9 residues pruned to eliminate duplicates Z: 6 6.518 1.786 -0.005 0.686 1.000 0.600 N 1.382 Z: 6 3.700 1.937 -0.285 0.682 1.000 0.600 CB 1.010 6 residues pruned to eliminate duplicates Z: 6 4.003 1.835 0.063 0.550 0.800 0.400 N 1.093 6 residues pruned to eliminate duplicates Z: 7 6.008 1.783 0.026 0.539 1.000 0.667 CB 1.290 6 residues pruned to eliminate duplicates Z: 7 4.702 1.706 0.040 0.375 1.000 0.333 O 1.237 7 residues pruned to eliminate duplicates Z: 7 5.404 1.577 0.599 0.452 0.833 0.500 N 1.103 7 residues pruned to eliminate duplicates Z: 8 6.207 1.743 0.845 0.457 0.571 0.429 CB 1.334 8 residues pruned to eliminate duplicates Z: 9 5.132 1.600 0.596 0.522 0.750 0.500 N 0.927 9 residues pruned to eliminate duplicates Z: 6 7.856 1.608 0.667 0.725 1.000 0.800 N 1.071 5 residues pruned to eliminate duplicates Z: 7 4.308 1.748 0.684 0.517 0.833 0.667 CB 0.705 7 residues pruned to eliminate duplicates Z: 6 3.062 1.583 0.702 0.517 0.600 0.400 N 0.833 6 residues pruned to eliminate duplicates Z: 6 4.048 1.660 0.251 0.493 1.000 0.600 O 0.878 Z: 9 13.701 1.788 0.542 0.840 1.000 0.875 CB 1.311 17 residues pruned to eliminate duplicates Z: 9 12.472 1.856 0.766 0.779 0.875 0.750 CB 1.202 9 residues pruned to eliminate duplicates Z: 10 8.914 1.750 0.466 0.606 0.889 0.778 CB 1.178 10 residues pruned to eliminate duplicates Z: 10 10.659 1.792 0.705 0.583 0.889 0.444 CB 1.208 10 residues pruned to eliminate duplicates Z: 9 11.964 1.880 0.442 0.788 1.000 0.625 CB 1.211 9 residues pruned to eliminate duplicates Z: 9 12.074 1.672 0.964 0.808 0.875 0.375 CB 1.136 9 residues pruned to eliminate duplicates Z: 6 4.344 1.580 0.549 0.478 0.800 0.400 CA 1.015 Z: 6 4.830 1.615 -0.056 0.798 0.800 0.600 O 1.365 6 residues pruned to eliminate duplicates Z: 7 4.307 1.593 0.703 0.444 0.667 0.333 CB 1.030 7 residues pruned to eliminate duplicates Z: 6 6.635 1.568 0.480 0.733 1.000 1.000 CB 1.037 4 residues pruned to eliminate duplicates 149 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 6 E: 6 F: 9 G: 7 H: 11 I: 7 J: 8 K: 9 L: 6 M: 6 N: 6 O: 6 P: 12 Q: 6 R: 8 S: 9 T: 8 CC for partial structure against native data = 8.64 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.497, Connect. = 0.620 for dens.mod. cycle 1 = 0.300, Contrast = 0.586, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.608, Connect. = 0.686 for dens.mod. cycle 3 = 0.300, Contrast = 0.600, Connect. = 0.695 for dens.mod. cycle 4 = 0.300, Contrast = 0.593, Connect. = 0.702 for dens.mod. cycle 5 = 0.300, Contrast = 0.587, Connect. = 0.707 for dens.mod. cycle 6 = 0.300, Contrast = 0.582, Connect. = 0.711 for dens.mod. cycle 7 = 0.300, Contrast = 0.578, Connect. = 0.714 for dens.mod. cycle 8 = 0.300, Contrast = 0.574, Connect. = 0.716 for dens.mod. cycle 9 = 0.300, Contrast = 0.571, Connect. = 0.717 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2986 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 529 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 11.305 1.876 0.509 0.728 1.000 0.600 O 1.454 B: 6 7.485 1.944 0.279 0.733 0.800 0.400 CB 1.364 6 residues pruned to eliminate duplicates C: 7 9.919 2.121 0.431 0.795 0.833 0.667 CB 1.236 6 residues pruned to eliminate duplicates D: 10 15.364 1.847 0.732 0.772 1.000 0.333 CB 1.259 E: 7 6.672 1.918 0.520 0.448 0.833 0.500 N 1.183 F: 9 8.708 1.926 0.264 0.427 0.875 0.125 CB 1.559 G: 10 10.571 1.785 0.336 0.709 0.889 0.444 O 1.375 10 residues pruned to eliminate duplicates H: 12 14.870 2.017 0.387 0.821 1.000 0.909 CB 1.213 I: 9 2.233 1.824 0.127 0.607 0.500 0.375 CB 0.694 J: 6 3.023 1.738 0.283 0.289 0.800 0.200 CB 0.960 K: 8 4.118 1.762 0.659 0.212 0.571 0.429 CB 1.308 L: 6 4.385 1.866 0.583 0.296 0.600 0.400 N 1.390 M: 9 11.817 1.875 0.568 0.845 0.875 0.875 N 1.207 N: 10 15.791 2.157 0.443 0.807 1.000 0.889 CB 1.294 10 residues pruned to eliminate duplicates O: 8 5.294 1.777 0.479 0.278 0.714 0.286 CB 1.370 P: 8 5.199 1.686 0.572 0.520 0.857 0.571 CB 0.848 Q: 11 4.748 1.574 0.566 0.251 0.600 0.600 N 1.351 R: 10 8.670 1.818 0.126 0.853 0.889 0.556 CB 1.174 9 residues pruned to eliminate duplicates S: 7 3.634 1.769 0.629 0.306 1.000 0.500 CB 0.638 T: 7 4.782 1.618 0.603 0.637 0.667 0.333 CB 0.994 7 residues pruned to eliminate duplicates U: 10 8.963 2.088 0.349 0.857 0.778 0.667 CB 1.005 9 residues pruned to eliminate duplicates V: 10 9.819 1.874 0.753 0.827 0.889 0.333 CB 0.844 8 residues pruned to eliminate duplicates W: 10 6.566 1.652 1.072 0.253 0.889 0.333 CB 0.955 8 residues pruned to eliminate duplicates X: 7 2.675 1.258 0.063 0.594 0.833 0.667 CB 0.896 Y: 7 7.170 1.935 0.407 0.753 0.833 0.500 CB 1.029 7 residues pruned to eliminate duplicates Z: 6 6.084 1.685 0.458 0.823 1.000 0.800 N 0.837 Z: 10 13.005 1.846 0.314 0.870 1.000 0.889 N 1.304 10 residues pruned to eliminate duplicates Z: 8 8.167 1.774 0.701 0.317 0.857 0.571 N 1.461 8 residues pruned to eliminate duplicates Z: 8 4.648 1.538 0.538 0.594 0.857 0.571 CB 0.792 7 residues pruned to eliminate duplicates Z: 6 6.157 2.001 0.052 0.858 1.000 1.000 CB 0.963 6 residues pruned to eliminate duplicates Z: 8 9.272 1.881 0.305 0.737 0.857 0.571 CB 1.347 6 1.665 1.485 0.487 0.299 0.600 0.400 CB 0.703 ? Z: 10 12.427 1.963 0.721 0.785 0.889 0.667 CB 1.074 9 residues pruned to eliminate duplicates Z: 6 7.024 2.197 0.213 0.368 0.800 0.600 N 1.699 Z: 11 9.957 1.700 0.502 0.719 0.800 0.600 CB 1.264 11 residues pruned to eliminate duplicates Z: 6 3.128 1.512 0.967 0.403 0.600 0.400 CB 0.868 Z: 8 4.084 1.676 0.188 0.569 0.857 0.857 CB 0.846 Z: 8 2.760 1.635 0.508 0.211 0.571 0.429 CB 1.041 Z: 6 2.366 1.549 0.514 0.388 0.800 0.600 CB 0.635 Z: 6 3.753 1.747 0.079 0.529 1.000 0.600 CB 0.865 Z: 6 4.778 1.812 0.090 0.686 1.000 0.600 CB 0.912 5 residues pruned to eliminate duplicates Z: 6 6.330 1.719 0.181 0.637 1.000 0.800 N 1.227 9 residues pruned to eliminate duplicates Z: 11 6.976 1.938 0.108 0.741 0.800 0.300 CB 1.035 Z: 10 8.144 1.577 0.195 0.772 1.000 0.889 CB 1.132 10 residues pruned to eliminate duplicates Z: 7 2.775 1.526 0.370 0.241 0.667 0.333 CB 1.096 Z: 9 7.146 1.724 0.189 0.698 0.875 0.750 CB 1.175 7 residues pruned to eliminate duplicates Z: 6 5.723 1.717 0.466 0.749 1.000 0.600 CB 0.815 Z: 7 12.507 1.762 1.469 0.508 0.833 0.667 O 1.397 9 residues pruned to eliminate duplicates 7 1.273 1.350 0.019 0.276 0.500 0.333 N 0.974 ? Z: 10 14.708 2.054 0.334 0.764 1.000 0.667 CB 1.416 10 residues pruned to eliminate duplicates Z: 7 3.898 1.736 0.428 0.174 0.833 0.500 N 1.143 7 1.777 1.278 0.133 0.246 0.667 0.667 N 1.008 ? Z: 6 5.588 1.433 0.487 0.834 0.800 0.800 N 1.099 Z: 6 4.360 1.180 0.797 0.710 1.000 0.600 N 0.759 6 1.484 1.484 0.358 0.276 0.800 0.600 CB 0.530 ? Z: 9 5.083 1.623 0.681 0.274 0.875 0.375 CB 0.973 Z: 6 3.167 1.859 0.067 0.463 0.800 0.600 CB 0.927 Z: 7 2.819 1.181 0.317 0.448 0.833 0.667 CA 0.937 Z: 7 3.051 1.441 0.542 0.785 0.667 0.500 CB 0.654 Z: 11 12.414 2.099 0.582 0.709 0.700 0.600 CB 1.396 11 residues pruned to eliminate duplicates 6 1.123 1.433 -0.084 0.555 0.800 0.600 CB 0.453 ? Z: 7 2.896 1.255 0.478 0.259 0.833 0.333 O 1.008 Z: 13 3.937 1.683 0.502 0.288 0.667 0.250 CB 0.856 Z: 9 7.425 1.744 0.657 0.616 0.750 0.750 CB 1.085 12 residues pruned to eliminate duplicates 6 1.277 1.174 0.323 0.218 0.800 0.600 CB 0.640 ? Z: 8 3.410 1.520 0.541 0.324 0.857 0.714 N 0.779 Z: 6 2.418 1.334 0.873 0.272 0.600 0.400 CA 0.934 Z: 6 4.615 1.846 1.130 0.540 1.000 0.600 CB 0.505 Z: 9 4.670 1.520 1.118 0.286 0.625 0.250 N 1.044 Z: 8 7.352 1.721 0.346 0.548 1.000 0.857 CB 1.145 Z: 7 4.643 1.514 0.299 0.590 1.000 0.500 N 0.884 Z: 6 7.646 1.508 0.868 0.619 1.000 0.600 O 1.085 6 residues pruned to eliminate duplicates Z: 6 3.150 1.379 0.307 0.377 0.800 0.600 CB 1.114 Z: 12 3.651 1.726 0.279 0.164 0.636 0.273 CB 1.180 8 residues pruned to eliminate duplicates 6 1.336 1.024 0.343 0.357 0.800 0.800 CB 0.634 ? Z: 6 3.205 1.362 0.486 0.473 0.800 0.600 N 0.910 Z: 7 2.733 1.470 0.347 0.371 0.833 0.333 CB 0.776 6 1.839 1.294 0.209 0.310 0.600 0.400 CB 1.082 ? Z: 6 3.297 1.314 0.844 0.297 0.800 0.400 O 0.955 Z: 6 3.809 1.782 0.070 0.314 1.000 0.400 CB 1.098 6 1.908 1.435 0.029 0.313 0.600 0.600 CB 1.185 ? Z: 7 2.810 1.504 0.236 0.299 0.667 0.333 CB 1.158 Z: 8 2.364 1.377 -0.003 0.330 0.857 0.286 N 0.914 Z: 7 3.640 1.616 0.512 0.234 0.667 0.500 O 1.244 Z: 8 2.104 1.577 0.255 0.214 0.571 0.571 CB 0.985 8 residues pruned to eliminate duplicates 8 1.114 1.208 0.546 0.242 0.571 0.429 CB 0.531 ? Z: 12 3.670 1.430 0.466 0.255 0.636 0.364 N 1.098 Z: 6 4.076 1.193 1.092 0.523 1.000 0.800 N 0.714 Z: 7 2.626 1.629 0.227 0.359 0.833 0.500 CB 0.750 Z: 9 10.243 1.999 0.281 0.604 0.875 0.625 N 1.463 9 residues pruned to eliminate duplicates Z: 8 6.045 1.881 0.582 0.226 0.857 0.286 N 1.234 Using tripeptides from previous cycle as seeds Z: 6 7.923 1.936 0.622 0.361 1.000 0.200 CB 1.310 9 residues pruned to eliminate duplicates Z: 6 8.815 2.091 0.405 0.311 1.000 1.000 CA 1.654 6 1.233 1.611 0.149 0.100 0.400 0.200 CB 1.242 ? Z: 6 5.499 1.648 0.334 0.606 1.000 0.600 N 1.011 Z: 6 5.244 1.634 0.276 0.553 1.000 0.200 N 1.068 6 residues pruned to eliminate duplicates Z: 7 5.044 1.691 0.414 0.375 1.000 0.333 CB 0.984 6 residues pruned to eliminate duplicates Z: 7 5.323 1.565 0.307 0.622 0.833 0.500 N 1.137 6 residues pruned to eliminate duplicates Z: 7 6.016 1.602 0.317 0.637 0.833 0.500 CB 1.229 7 residues pruned to eliminate duplicates Z: 8 3.410 1.616 0.313 0.529 0.714 0.571 N 0.827 8 residues pruned to eliminate duplicates Z: 6 6.395 1.896 0.278 0.776 0.800 0.600 N 1.156 6 residues pruned to eliminate duplicates Z: 9 2.797 1.784 0.186 0.127 0.625 0.375 CB 1.193 9 residues pruned to eliminate duplicates Z: 8 8.548 1.929 0.367 0.499 0.857 0.571 CB 1.432 8 residues pruned to eliminate duplicates Z: 6 5.320 1.880 0.123 0.608 1.000 0.600 CB 1.017 6 residues pruned to eliminate duplicates Z: 6 6.091 1.934 0.036 0.559 1.000 0.600 CB 1.284 6 residues pruned to eliminate duplicates Z: 7 2.480 1.703 0.410 0.432 0.833 0.333 CB 0.543 5 residues pruned to eliminate duplicates Z: 6 2.574 1.311 0.630 0.208 0.800 0.000 N 0.951 Z: 6 4.517 1.304 0.980 0.452 1.000 0.200 N 0.822 Z: 8 3.149 1.775 -0.002 0.403 0.714 0.429 CB 1.041 Z: 7 5.841 1.935 -0.141 0.506 1.000 0.667 CB 1.426 8 residues pruned to eliminate duplicates Z: 6 3.930 1.404 0.529 0.414 0.800 0.200 N 1.120 6 residues pruned to eliminate duplicates Z: 6 12.975 2.017 1.160 0.445 0.800 0.600 CA 1.763 Z: 6 5.467 1.805 0.384 0.440 0.800 0.600 CB 1.302 Z: 6 6.899 1.674 0.706 0.540 1.000 0.600 CB 1.038 6 residues pruned to eliminate duplicates Z: 13 25.632 2.055 0.701 0.836 1.000 0.583 CB 1.585 13 residues pruned to eliminate duplicates Z: 12 24.965 2.179 0.528 0.838 1.000 0.727 N 1.690 12 residues pruned to eliminate duplicates Z: 10 11.661 2.100 0.388 0.590 0.889 0.444 CB 1.377 10 residues pruned to eliminate duplicates Z: 13 15.045 2.056 0.581 0.694 0.917 0.500 N 1.221 13 residues pruned to eliminate duplicates Z: 12 18.316 2.181 0.622 0.744 0.909 0.545 N 1.381 12 residues pruned to eliminate duplicates Z: 10 11.106 2.021 0.692 0.429 0.889 0.333 CB 1.311 10 residues pruned to eliminate duplicates Z: 12 12.208 2.042 0.660 0.551 0.727 0.273 N 1.420 12 residues pruned to eliminate duplicates Z: 10 7.662 1.769 0.759 0.449 0.667 0.333 CB 1.298 10 residues pruned to eliminate duplicates Z: 10 7.478 1.914 0.173 0.636 0.778 0.667 N 1.257 10 residues pruned to eliminate duplicates Z: 14 13.261 1.985 0.462 0.660 0.846 0.615 CB 1.292 14 residues pruned to eliminate duplicates Z: 7 8.277 2.086 0.167 0.521 0.833 0.500 N 1.631 7 residues pruned to eliminate duplicates Z: 6 12.263 2.115 0.308 0.772 1.000 0.800 CB 1.559 6 residues pruned to eliminate duplicates Z: 9 7.712 2.157 0.681 0.382 0.500 0.375 N 1.705 9 residues pruned to eliminate duplicates Z: 8 8.207 1.886 0.668 0.431 0.714 0.286 CB 1.483 8 residues pruned to eliminate duplicates Z: 8 9.514 1.806 0.669 0.622 0.857 0.571 N 1.240 8 residues pruned to eliminate duplicates Z: 10 9.730 1.781 0.226 0.741 0.889 0.556 CA 1.346 10 residues pruned to eliminate duplicates Z: 8 11.329 1.864 0.735 0.546 0.857 0.714 N 1.477 8 residues pruned to eliminate duplicates Z: 8 13.141 1.888 0.479 0.861 1.000 0.857 CB 1.308 8 residues pruned to eliminate duplicates Z: 10 13.885 1.846 0.667 0.748 0.889 0.778 N 1.355 10 residues pruned to eliminate duplicates Z: 6 3.266 1.877 0.520 0.282 0.600 0.400 CB 1.092 6 residues pruned to eliminate duplicates Z: 9 8.814 1.873 0.573 0.456 0.750 0.500 N 1.475 9 residues pruned to eliminate duplicates Z: 9 12.038 1.900 0.528 0.481 0.875 0.500 CA 1.707 9 residues pruned to eliminate duplicates Z: 11 15.178 1.597 0.900 0.703 1.000 0.600 O 1.315 10 residues pruned to eliminate duplicates Z: 10 12.905 1.790 0.571 0.795 0.889 0.444 CB 1.329 10 residues pruned to eliminate duplicates Z: 8 3.226 1.550 0.823 0.323 0.714 0.143 CB 0.734 8 residues pruned to eliminate duplicates Z: 9 6.694 1.864 0.343 0.418 0.750 0.250 CB 1.373 8 residues pruned to eliminate duplicates Z: 8 9.254 1.763 0.406 0.615 1.000 0.714 O 1.265 9 residues pruned to eliminate duplicates Z: 7 6.093 1.830 0.005 0.591 1.000 0.500 O 1.240 7 residues pruned to eliminate duplicates Z: 8 4.433 1.855 0.189 0.369 0.571 0.286 O 1.530 8 residues pruned to eliminate duplicates Z: 9 7.134 1.805 0.330 0.350 0.875 0.250 CB 1.412 9 residues pruned to eliminate duplicates 7 1.559 1.469 0.731 0.199 0.500 0.333 CB 0.716 ? 174 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 8 D: 6 E: 6 F: 6 G: 6 H: 10 I: 6 J: 7 K: 6 L: 6 M: 8 N: 8 O: 6 P: 6 Q: 13 R: 7 S: 10 T: 11 U: 8 V: 16 CC for partial structure against native data = 8.24 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.447, Connect. = 0.627 for dens.mod. cycle 1 = 0.300, Contrast = 0.530, Connect. = 0.655 for dens.mod. cycle 2 = 0.300, Contrast = 0.567, Connect. = 0.688 for dens.mod. cycle 3 = 0.300, Contrast = 0.570, Connect. = 0.699 for dens.mod. cycle 4 = 0.300, Contrast = 0.573, Connect. = 0.706 for dens.mod. cycle 5 = 0.300, Contrast = 0.573, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.573, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.571, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.570, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2931 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 532 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 14.374 2.226 0.057 0.874 1.000 0.889 CB 1.483 B: 13 23.101 2.223 0.560 0.730 0.917 0.583 CB 1.705 10 residues pruned to eliminate duplicates C: 10 17.270 1.959 0.758 0.702 0.889 0.556 CB 1.565 D: 13 20.487 2.249 0.149 0.845 1.000 0.750 N 1.701 13 residues pruned to eliminate duplicates E: 12 15.710 2.127 0.082 0.849 1.000 0.909 O 1.525 12 residues pruned to eliminate duplicates F: 6 12.972 2.316 0.282 0.844 1.000 0.800 CB 1.454 G: 12 19.424 2.197 0.189 0.788 1.000 0.818 CB 1.740 12 residues pruned to eliminate duplicates H: 13 22.368 2.046 0.616 0.768 1.000 0.500 CB 1.540 13 residues pruned to eliminate duplicates I: 6 3.174 1.710 0.426 0.289 0.600 0.600 CB 1.231 J: 14 20.151 2.002 0.464 0.827 1.000 0.769 N 1.436 14 residues pruned to eliminate duplicates K: 7 10.981 1.673 0.564 0.859 1.000 0.667 CB 1.261 L: 9 10.591 1.978 -0.133 0.863 1.000 0.625 O 1.601 M: 7 9.693 1.666 0.321 0.843 1.000 1.000 CB 1.338 7 residues pruned to eliminate duplicates N: 6 2.073 1.837 0.027 0.100 0.600 0.200 N 1.365 O: 8 6.726 1.739 0.194 0.556 0.857 0.571 CB 1.353 P: 8 9.373 2.023 0.564 0.467 0.857 0.714 CB 1.351 Q: 8 7.075 2.021 0.002 0.594 1.000 0.429 CB 1.208 8 residues pruned to eliminate duplicates R: 10 4.785 2.057 -0.062 0.264 0.778 0.333 N 1.390 S: 8 10.688 1.949 0.335 0.637 1.000 0.429 CB 1.366 T: 13 18.884 2.051 0.303 0.847 1.000 0.833 O 1.514 13 residues pruned to eliminate duplicates U: 10 14.487 2.061 0.329 0.728 1.000 0.556 CB 1.435 V: 6 7.375 1.940 -0.032 0.657 1.000 0.600 N 1.517 6 residues pruned to eliminate duplicates W: 8 6.395 1.611 -0.040 0.724 1.000 0.714 CB 1.277 X: 7 10.687 2.043 0.162 0.885 1.000 0.833 CB 1.327 7 residues pruned to eliminate duplicates Y: 8 10.505 2.016 0.503 0.894 1.000 0.857 CB 0.940 Z: 9 5.381 1.870 0.133 0.564 0.750 0.625 CB 1.125 Z: 9 8.105 1.856 0.357 0.518 0.875 0.500 CB 1.277 Z: 6 6.073 2.174 0.285 0.482 0.800 0.200 CB 1.238 Z: 7 2.191 1.535 0.292 0.253 0.667 0.333 CB 0.899 Z: 8 5.902 1.976 0.009 0.672 0.857 0.571 CB 1.114 Z: 8 5.794 1.847 0.576 0.371 0.714 0.429 CB 1.209 8 residues pruned to eliminate duplicates Z: 8 12.086 1.991 0.975 0.614 0.857 0.429 CB 1.217 8 residues pruned to eliminate duplicates Z: 6 5.757 1.641 -0.066 0.738 1.000 0.800 O 1.357 6 residues pruned to eliminate duplicates Z: 7 3.393 1.615 0.015 0.239 1.000 0.667 CB 1.143 Z: 13 18.768 2.173 0.187 0.798 1.000 0.500 CB 1.618 12 residues pruned to eliminate duplicates Z: 6 3.818 1.883 -0.125 0.611 1.000 0.800 CB 0.933 6 residues pruned to eliminate duplicates Z: 6 5.833 1.907 0.052 0.754 0.800 0.600 CB 1.296 Z: 6 9.022 1.837 0.113 0.789 1.000 0.800 CB 1.531 7 residues pruned to eliminate duplicates Z: 9 16.946 2.088 0.734 0.824 0.875 0.875 CB 1.428 9 residues pruned to eliminate duplicates 7 1.935 1.860 0.035 0.365 0.500 0.500 CB 0.949 ? Z: 7 5.977 1.911 0.141 0.549 0.833 0.500 O 1.280 7 residues pruned to eliminate duplicates Z: 8 6.251 1.618 0.120 0.776 1.000 0.571 CB 1.022 Z: 8 4.206 1.503 0.689 0.394 0.571 0.571 CB 1.225 Z: 6 5.909 1.670 0.321 0.720 1.000 0.600 O 0.982 5 residues pruned to eliminate duplicates Z: 11 9.383 1.745 0.273 0.653 1.000 0.500 N 1.159 Z: 9 9.597 1.899 0.478 0.870 0.750 0.750 CB 1.176 8 residues pruned to eliminate duplicates Z: 8 9.576 2.071 0.600 0.341 1.000 0.571 CB 1.299 8 residues pruned to eliminate duplicates Z: 7 2.513 1.403 0.469 0.236 0.667 0.500 CB 1.014 Z: 9 10.871 2.060 0.287 0.865 1.000 0.625 CB 1.063 17 residues pruned to eliminate duplicates Z: 6 2.182 1.452 0.146 0.452 0.600 0.600 N 1.027 6 residues pruned to eliminate duplicates Z: 7 7.864 1.444 0.794 0.753 1.000 0.667 O 0.989 Z: 8 4.204 1.644 0.088 0.348 1.000 0.714 N 1.048 Z: 10 14.266 2.031 0.289 0.731 0.889 0.667 CB 1.660 10 residues pruned to eliminate duplicates Z: 8 4.471 1.788 -0.044 0.477 1.000 0.714 CB 1.012 Z: 9 8.126 1.875 0.370 0.711 0.875 0.750 CB 1.055 11 residues pruned to eliminate duplicates Z: 10 9.286 1.968 0.165 0.828 1.000 0.889 CB 1.016 8 residues pruned to eliminate duplicates Z: 6 4.716 1.174 0.966 0.733 1.000 0.800 C 0.741 Z: 7 9.531 1.812 0.225 0.730 1.000 0.833 CA 1.425 Z: 6 4.461 1.477 0.563 0.473 0.800 0.800 CB 1.111 Z: 8 3.032 1.965 0.350 0.194 0.429 0.143 CB 1.452 8 residues pruned to eliminate duplicates Z: 7 6.342 1.660 0.546 0.403 0.833 0.333 N 1.339 7 residues pruned to eliminate duplicates Z: 7 8.269 2.089 0.169 0.549 1.000 0.667 CB 1.318 6 residues pruned to eliminate duplicates Z: 6 6.026 1.547 0.698 0.764 1.000 0.600 CA 0.811 Z: 6 2.757 1.317 0.513 0.540 1.000 0.600 CB 0.595 Z: 6 8.728 1.986 0.364 0.575 0.800 0.600 CB 1.675 6 residues pruned to eliminate duplicates Z: 10 13.727 1.963 0.553 0.813 0.889 0.778 N 1.286 9 residues pruned to eliminate duplicates Z: 7 3.716 1.642 0.106 0.359 0.833 0.167 N 1.168 Z: 6 2.089 1.537 0.472 0.297 0.600 0.600 CB 0.863 Z: 8 2.419 1.460 0.194 0.430 0.714 0.429 CB 0.789 6 0.966 1.487 0.357 0.365 0.600 0.600 N 0.413 ? Z: 10 4.719 1.582 0.506 0.334 0.667 0.222 N 1.188 Z: 6 4.998 1.887 0.443 0.634 1.000 0.400 CB 0.724 Z: 8 5.951 1.716 0.645 0.408 0.857 0.429 CB 1.023 7 residues pruned to eliminate duplicates 6 1.748 1.587 0.220 0.295 0.400 0.400 CB 1.270 ? 6 1.093 1.169 0.054 0.405 0.600 0.200 CB 0.731 ? Z: 10 4.958 1.608 0.754 0.190 0.778 0.556 CB 1.092 Z: 6 3.797 1.324 0.080 0.624 1.000 0.600 CB 1.057 Z: 7 6.303 1.875 0.058 0.573 1.000 0.833 CB 1.209 7 residues pruned to eliminate duplicates Z: 7 5.806 1.395 0.440 0.701 1.000 0.500 C 0.983 Z: 6 3.844 1.697 0.014 0.550 0.800 0.600 CB 1.189 6 residues pruned to eliminate duplicates 7 1.701 1.317 0.597 0.221 0.500 0.333 N 0.916 ? Z: 10 6.946 1.680 0.539 0.437 0.778 0.556 CA 1.228 7 residues pruned to eliminate duplicates Z: 8 3.430 1.577 0.492 0.268 0.714 0.429 CB 1.004 Z: 7 4.136 1.825 0.524 0.309 0.667 0.500 CB 1.125 Z: 7 3.023 1.467 0.792 0.389 0.667 0.333 CB 0.792 Z: 10 6.918 1.627 0.168 0.573 0.889 0.556 O 1.272 10 residues pruned to eliminate duplicates Z: 7 3.309 1.567 0.138 0.341 0.833 0.500 CB 1.081 Z: 8 5.005 1.728 0.512 0.483 0.714 0.429 CB 1.031 8 residues pruned to eliminate duplicates 6 1.940 1.192 0.267 0.485 1.000 0.400 CB 0.583 ? Z: 6 2.240 1.246 0.004 0.559 0.800 0.600 CB 0.946 6 1.932 1.325 0.254 0.189 0.800 0.400 CB 0.943 ? 6 1.096 1.769 0.313 0.162 0.600 0.600 CB 0.531 ? 6 1.784 1.423 0.166 0.328 0.600 0.400 CB 0.968 ? Z: 10 3.477 1.603 0.510 0.228 0.778 0.667 CB 0.846 Z: 9 6.159 2.004 0.296 0.328 0.875 0.375 CB 1.157 9 residues pruned to eliminate duplicates Z: 7 4.393 1.704 0.536 0.342 0.833 0.500 CB 0.976 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 4.696 1.772 0.101 0.652 0.857 0.714 CB 0.922 8 residues pruned to eliminate duplicates Z: 9 8.991 1.770 0.297 0.727 1.000 0.625 N 1.128 9 residues pruned to eliminate duplicates Z: 8 10.850 1.948 0.424 0.538 1.000 0.857 CB 1.424 8 residues pruned to eliminate duplicates Z: 6 13.967 1.956 0.473 0.781 1.000 0.600 N 1.692 Z: 7 10.198 1.840 0.297 0.796 0.833 0.500 O 1.615 7 residues pruned to eliminate duplicates Z: 7 6.278 1.876 0.163 0.516 0.833 0.500 N 1.387 7 residues pruned to eliminate duplicates Z: 8 6.973 1.768 0.258 0.586 0.857 0.429 CB 1.273 21 residues pruned to eliminate duplicates Z: 7 7.145 1.607 0.535 0.631 0.833 0.500 N 1.255 Z: 6 6.142 1.663 0.445 0.721 1.000 0.800 N 0.936 6 residues pruned to eliminate duplicates Z: 6 6.046 1.670 0.401 0.773 1.000 0.400 N 0.908 6 residues pruned to eliminate duplicates Z: 6 5.718 2.321 -0.004 0.446 0.800 0.600 CB 1.462 Z: 6 4.429 1.736 0.402 0.217 0.800 0.400 O 1.419 6 residues pruned to eliminate duplicates Z: 7 8.426 1.929 0.283 0.771 1.000 0.500 N 1.094 14 residues pruned to eliminate duplicates Z: 6 6.983 1.789 0.309 0.784 1.000 0.800 CB 1.038 5 residues pruned to eliminate duplicates Z: 7 6.742 1.768 0.372 0.791 0.833 0.500 CB 1.055 7 residues pruned to eliminate duplicates Z: 11 7.172 1.932 0.194 0.557 0.700 0.500 CB 1.329 11 residues pruned to eliminate duplicates Z: 9 9.651 2.057 0.369 0.623 0.750 0.500 CB 1.439 9 residues pruned to eliminate duplicates Z: 10 8.257 2.030 0.442 0.520 0.778 0.556 CB 1.185 9 residues pruned to eliminate duplicates Z: 8 9.631 2.014 0.334 0.555 0.857 0.429 CB 1.498 8 residues pruned to eliminate duplicates Z: 9 11.697 2.002 0.435 0.591 0.875 0.500 CB 1.507 9 residues pruned to eliminate duplicates Z: 6 6.145 1.783 0.441 0.430 1.000 0.400 CB 1.150 Z: 7 6.266 1.804 0.593 0.281 0.833 0.500 CB 1.369 7 residues pruned to eliminate duplicates Z: 6 4.147 1.781 0.251 0.356 0.800 0.200 CB 1.216 6 residues pruned to eliminate duplicates Z: 7 5.011 1.851 0.443 0.402 0.667 0.500 CB 1.274 7 residues pruned to eliminate duplicates Z: 8 5.119 2.144 0.210 0.527 0.571 0.286 CB 1.271 Z: 6 10.098 2.035 0.617 0.513 1.000 0.200 CB 1.355 15 residues pruned to eliminate duplicates Z: 7 6.359 1.996 0.106 0.419 1.000 0.167 CB 1.279 Z: 7 4.437 1.802 0.102 0.351 0.833 0.000 N 1.286 6 residues pruned to eliminate duplicates Z: 7 7.799 1.934 0.422 0.339 1.000 0.333 CB 1.380 7 residues pruned to eliminate duplicates Z: 8 9.416 1.552 0.408 0.716 1.000 0.714 CB 1.339 7 residues pruned to eliminate duplicates Z: 7 4.745 1.726 0.380 0.539 0.667 0.500 CB 1.174 7 residues pruned to eliminate duplicates Z: 10 5.317 1.729 0.112 0.393 0.889 0.444 CB 1.160 10 residues pruned to eliminate duplicates Z: 7 3.404 2.024 0.368 0.352 0.667 0.333 CB 0.884 6 residues pruned to eliminate duplicates Z: 8 4.652 1.642 0.354 0.406 0.714 0.143 CA 1.222 Z: 6 10.943 2.091 0.516 0.445 1.000 0.800 CB 1.634 Z: 8 10.549 1.540 0.942 0.577 1.000 0.571 N 1.239 7 residues pruned to eliminate duplicates Z: 6 12.075 1.820 0.832 0.674 1.000 1.000 CB 1.381 6 residues pruned to eliminate duplicates Z: 6 13.200 1.893 0.808 0.721 1.000 0.800 CB 1.413 7 residues pruned to eliminate duplicates Z: 12 19.671 2.250 0.381 0.830 1.000 0.727 N 1.435 12 residues pruned to eliminate duplicates Z: 11 4.602 1.803 0.497 0.562 0.800 0.300 N 0.635 11 residues pruned to eliminate duplicates Z: 13 23.377 2.198 0.466 0.781 1.000 0.500 CB 1.634 13 residues pruned to eliminate duplicates Z: 13 20.440 2.127 0.290 0.839 1.000 0.750 N 1.605 14 residues pruned to eliminate duplicates Z: 14 18.280 2.044 0.217 0.797 1.000 0.615 CB 1.571 14 residues pruned to eliminate duplicates Z: 14 22.042 2.107 0.394 0.746 1.000 0.615 CB 1.671 14 residues pruned to eliminate duplicates Z: 14 22.001 2.156 0.368 0.739 1.000 0.385 CB 1.669 14 residues pruned to eliminate duplicates Z: 14 21.501 2.179 0.308 0.769 1.000 0.615 CB 1.649 14 residues pruned to eliminate duplicates Z: 13 23.860 2.245 0.413 0.794 1.000 0.750 N 1.678 13 residues pruned to eliminate duplicates Z: 13 23.472 2.224 0.422 0.765 1.000 0.667 CB 1.694 13 residues pruned to eliminate duplicates Z: 8 3.363 1.726 0.485 0.401 0.857 0.429 CB 0.642 7 residues pruned to eliminate duplicates Z: 7 13.005 2.133 0.238 0.789 1.000 0.833 CB 1.560 6 residues pruned to eliminate duplicates Z: 6 9.529 2.171 -0.038 0.730 1.000 0.800 N 1.658 6 residues pruned to eliminate duplicates Z: 8 11.966 2.022 0.746 0.570 0.857 0.571 CB 1.397 7 residues pruned to eliminate duplicates Z: 6 12.852 2.207 0.704 0.663 0.800 0.600 CB 1.643 6 residues pruned to eliminate duplicates Z: 6 10.756 2.278 0.579 0.720 0.800 0.400 N 1.370 6 residues pruned to eliminate duplicates Z: 7 8.399 1.958 0.362 0.462 0.833 0.167 CA 1.604 6 residues pruned to eliminate duplicates Z: 10 16.178 2.061 0.589 0.860 0.889 0.889 N 1.362 11 residues pruned to eliminate duplicates Z: 9 12.297 2.138 0.318 0.902 0.875 0.875 N 1.258 9 residues pruned to eliminate duplicates Z: 10 17.968 2.122 0.620 0.786 0.889 0.667 N 1.525 10 residues pruned to eliminate duplicates Z: 8 14.199 2.036 0.634 0.852 1.000 0.857 N 1.192 8 residues pruned to eliminate duplicates Z: 10 16.263 2.119 0.613 0.790 0.889 0.667 N 1.383 10 residues pruned to eliminate duplicates Z: 9 17.661 2.121 0.761 0.813 0.875 0.750 N 1.455 9 residues pruned to eliminate duplicates Z: 8 11.835 2.072 0.572 0.688 1.000 0.429 CB 1.156 8 residues pruned to eliminate duplicates Z: 10 14.891 1.942 0.928 0.540 0.889 0.333 CB 1.434 11 residues pruned to eliminate duplicates Z: 10 17.462 2.023 0.449 0.765 1.000 0.556 CB 1.570 10 residues pruned to eliminate duplicates Z: 10 13.700 1.935 0.413 0.601 1.000 0.444 CB 1.517 10 residues pruned to eliminate duplicates Z: 9 14.414 2.092 0.689 0.533 0.875 0.375 CB 1.597 9 residues pruned to eliminate duplicates Z: 9 19.294 2.063 0.624 0.661 1.000 0.500 CA 1.754 9 residues pruned to eliminate duplicates Z: 11 21.064 1.994 0.827 0.737 1.000 0.500 CB 1.478 11 residues pruned to eliminate duplicates Z: 10 13.590 1.999 0.677 0.625 0.778 0.444 CB 1.544 10 residues pruned to eliminate duplicates Z: 11 14.193 1.861 0.640 0.707 0.900 0.500 CB 1.354 11 residues pruned to eliminate duplicates Z: 11 13.315 1.883 0.649 0.688 0.900 0.500 CB 1.269 11 residues pruned to eliminate duplicates Z: 9 8.424 1.969 0.090 0.547 1.000 0.250 CB 1.325 Z: 9 7.995 1.928 0.033 0.509 1.000 0.500 CB 1.407 9 residues pruned to eliminate duplicates Z: 7 8.653 2.160 -0.118 0.529 1.000 0.667 N 1.801 16 residues pruned to eliminate duplicates Z: 7 4.978 1.576 0.045 0.642 0.833 0.667 O 1.296 Z: 10 10.559 1.857 0.415 0.446 1.000 0.667 CB 1.416 23 residues pruned to eliminate duplicates Z: 6 4.053 1.447 0.323 0.429 1.000 0.600 CB 1.019 Z: 6 2.303 1.498 0.215 0.295 0.800 0.200 CA 0.889 181 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 7 D: 8 E: 7 F: 6 G: 8 H: 7 I: 7 J: 6 K: 6 L: 11 M: 6 N: 7 O: 7 P: 9 Q: 8 R: 6 S: 14 T: 6 U: 10 V: 10 W: 9 CC for partial structure against native data = 10.18 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.507, Connect. = 0.629 for dens.mod. cycle 1 = 0.300, Contrast = 0.589, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.612, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.602, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.592, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.588, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.585, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.582, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.580, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3031 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 542 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 14.232 2.244 0.086 0.900 0.875 0.750 CB 1.686 B: 13 19.365 2.016 0.272 0.848 1.000 0.917 CB 1.617 9 residues pruned to eliminate duplicates C: 6 4.334 1.758 0.362 0.453 0.800 0.600 N 1.061 D: 13 8.283 1.754 0.255 0.488 0.833 0.333 CB 1.319 E: 8 11.938 1.918 0.633 0.560 0.857 0.429 CB 1.586 F: 6 3.018 1.874 0.322 0.299 0.600 0.400 CB 1.136 G: 12 12.271 2.103 0.368 0.811 0.727 0.364 CB 1.348 11 residues pruned to eliminate duplicates H: 6 5.485 1.947 -0.104 0.656 0.800 0.800 CB 1.521 I: 7 13.958 2.063 0.295 0.839 1.000 0.667 CB 1.594 7 residues pruned to eliminate duplicates J: 12 11.017 2.010 0.209 0.799 0.909 0.727 CB 1.158 12 residues pruned to eliminate duplicates K: 6 4.820 1.671 0.024 0.649 1.000 0.400 O 1.096 L: 10 14.399 2.066 0.416 0.808 1.000 0.889 CB 1.254 10 residues pruned to eliminate duplicates M: 13 13.852 1.978 0.088 0.869 0.917 0.833 CB 1.481 13 residues pruned to eliminate duplicates N: 7 4.970 1.980 -0.218 0.561 1.000 0.833 CB 1.235 5 residues pruned to eliminate duplicates O: 8 7.597 1.705 0.214 0.623 1.000 0.571 CB 1.235 P: 8 10.720 1.855 0.357 0.768 1.000 0.571 N 1.270 Q: 9 4.655 1.621 0.157 0.410 0.875 0.375 N 1.102 R: 6 5.649 1.389 0.885 0.681 1.000 0.400 CB 0.817 S: 7 3.911 1.363 0.431 0.452 0.833 0.333 CB 1.032 T: 11 7.129 1.738 0.088 0.545 0.800 0.600 CB 1.427 U: 6 2.809 1.724 -0.132 0.531 0.800 0.400 CB 1.018 V: 8 6.852 1.744 0.414 0.513 0.714 0.714 C 1.451 W: 11 7.904 2.048 0.308 0.842 1.000 0.800 CB 0.695 X: 7 4.702 1.556 0.683 0.839 0.833 0.833 CB 0.657 Y: 7 8.189 1.893 0.305 0.623 0.833 0.500 CA 1.446 Z: 6 4.676 1.769 -0.139 0.791 1.000 0.800 CB 1.064 6 residues pruned to eliminate duplicates Z: 10 5.617 1.622 0.145 0.494 1.000 0.667 CB 1.014 Z: 7 3.441 1.891 0.195 0.361 0.667 0.500 CB 1.083 Z: 6 4.225 1.241 0.819 0.576 1.000 0.400 CB 0.778 6 residues pruned to eliminate duplicates Z: 11 8.340 1.790 0.279 0.533 0.900 0.500 N 1.239 11 residues pruned to eliminate duplicates Z: 7 7.226 1.729 0.471 0.370 1.000 0.500 CB 1.334 Z: 7 5.988 1.634 0.230 0.682 1.000 0.667 CB 1.029 Z: 9 3.075 1.630 0.729 0.265 0.750 0.375 N 0.673 9 residues pruned to eliminate duplicates Z: 9 10.477 2.060 0.227 0.800 0.875 0.625 N 1.289 Z: 6 5.231 1.636 0.154 0.698 1.000 0.600 CB 1.034 Z: 6 7.435 2.346 0.119 0.478 0.800 0.800 CB 1.619 Z: 8 13.835 1.671 0.672 0.893 1.000 0.857 CA 1.344 7 residues pruned to eliminate duplicates Z: 7 3.049 1.480 0.400 0.360 0.667 0.500 CB 1.048 Z: 6 2.806 1.610 -0.159 0.367 0.800 0.600 CB 1.336 Z: 6 3.702 1.421 0.114 0.612 1.000 0.600 N 0.941 Z: 6 6.954 1.920 0.103 0.613 1.000 0.800 CB 1.319 5 residues pruned to eliminate duplicates Z: 10 4.898 1.844 0.034 0.341 0.778 0.333 CB 1.310 10 residues pruned to eliminate duplicates Z: 6 8.005 1.711 0.794 0.775 1.000 0.800 CB 0.915 6 residues pruned to eliminate duplicates Z: 7 2.618 1.606 0.343 0.213 0.667 0.500 CB 1.043 Z: 7 3.589 1.281 0.528 0.773 1.000 0.500 CB 0.588 Z: 7 9.423 1.685 1.106 0.681 0.833 0.667 CB 1.101 Z: 10 2.168 1.746 0.038 0.250 0.667 0.333 CB 0.797 Z: 6 5.822 1.421 0.349 0.825 1.000 0.600 C 1.025 7 residues pruned to eliminate duplicates Z: 6 8.232 1.891 0.246 0.587 1.000 0.800 CB 1.437 Z: 6 2.836 1.530 0.831 0.286 0.600 0.400 N 0.960 Z: 7 5.907 1.778 0.032 0.543 0.833 0.500 O 1.512 7 residues pruned to eliminate duplicates Z: 6 2.322 1.639 0.291 0.567 0.800 0.800 CB 0.575 Z: 7 5.717 1.832 0.242 0.677 0.833 0.667 CB 1.045 Z: 14 5.899 1.623 0.534 0.358 0.769 0.538 CB 0.996 Z: 7 4.727 1.682 0.501 0.410 0.833 0.500 CB 1.008 Z: 7 2.170 1.871 0.513 0.083 0.500 0.333 N 1.073 Z: 6 3.839 1.778 -0.047 0.642 0.800 0.600 CB 1.109 6 residues pruned to eliminate duplicates Z: 9 2.429 1.202 0.492 0.366 0.625 0.500 CB 0.884 6 1.925 1.515 0.907 0.344 0.600 0.400 CB 0.589 ? Z: 7 7.880 1.867 0.537 0.495 1.000 0.667 CB 1.126 Z: 7 8.126 2.045 0.202 0.715 1.000 1.000 CB 1.110 Z: 6 4.478 1.603 0.562 0.470 0.800 0.400 CB 1.031 Z: 6 2.143 1.750 0.979 0.438 0.400 0.400 CB 0.738 Z: 9 2.776 1.625 0.539 0.160 0.625 0.250 CB 0.952 6 1.896 1.193 0.862 0.314 0.800 0.400 N 0.586 ? Z: 6 2.060 1.446 0.920 0.291 0.400 0.400 O 1.049 6 1.889 1.410 0.709 0.324 0.400 0.400 N 1.063 ? Z: 6 5.230 1.372 0.846 0.372 1.000 0.600 N 1.058 Z: 6 2.787 1.560 0.555 0.409 0.800 0.600 N 0.707 Z: 7 2.289 1.730 -0.063 0.371 0.833 0.333 CB 0.794 7 residues pruned to eliminate duplicates Z: 8 2.859 1.626 0.279 0.347 0.714 0.714 CB 0.859 Z: 7 4.833 1.658 0.205 0.466 0.833 0.667 CB 1.226 7 residues pruned to eliminate duplicates Z: 6 4.401 1.371 0.736 0.466 0.800 0.400 N 1.070 Z: 6 3.193 1.435 0.247 0.295 0.800 0.800 CA 1.255 Z: 6 3.682 1.600 0.358 0.482 0.600 0.600 C 1.287 5 residues pruned to eliminate duplicates Z: 8 2.143 1.379 0.130 0.217 0.714 0.429 CA 1.016 Z: 6 6.318 1.459 0.612 0.647 1.000 0.600 CB 1.047 Using tripeptides from previous cycle as seeds Z: 8 6.342 1.829 0.279 0.459 0.857 0.429 CB 1.247 7 residues pruned to eliminate duplicates Z: 8 4.859 1.397 0.495 0.409 1.000 0.429 CB 0.968 9 residues pruned to eliminate duplicates Z: 6 3.683 1.599 0.139 0.417 1.000 0.800 CB 0.986 Z: 9 11.090 1.726 0.377 0.739 1.000 0.625 O 1.331 9 residues pruned to eliminate duplicates Z: 9 9.141 1.828 0.288 0.584 0.875 0.625 N 1.447 9 residues pruned to eliminate duplicates Z: 8 11.396 1.932 0.195 0.816 1.000 0.714 CB 1.417 8 residues pruned to eliminate duplicates Z: 12 7.823 1.821 0.174 0.548 0.909 0.364 CB 1.158 12 residues pruned to eliminate duplicates Z: 10 11.763 1.970 0.337 0.656 1.000 0.444 CB 1.289 11 residues pruned to eliminate duplicates Z: 6 7.668 1.819 0.393 0.623 1.000 0.200 N 1.205 6 residues pruned to eliminate duplicates Z: 6 6.791 1.795 0.602 0.602 0.800 0.200 N 1.197 6 residues pruned to eliminate duplicates Z: 6 2.387 1.473 0.493 0.438 0.600 0.200 CB 0.862 Z: 7 3.097 1.564 0.520 0.145 0.833 0.167 CB 0.990 6 residues pruned to eliminate duplicates Z: 7 8.090 1.863 0.092 0.739 0.833 0.333 N 1.573 7 residues pruned to eliminate duplicates Z: 7 2.784 1.694 0.081 0.474 0.667 0.333 CB 0.955 7 residues pruned to eliminate duplicates Z: 8 16.753 2.210 0.430 0.707 1.000 0.714 N 1.660 13 residues pruned to eliminate duplicates Z: 6 7.948 2.096 -0.008 0.746 1.000 0.400 CB 1.372 6 residues pruned to eliminate duplicates Z: 10 11.066 1.973 0.353 0.636 0.889 0.444 CB 1.369 10 residues pruned to eliminate duplicates Z: 10 10.290 2.087 0.404 0.495 0.889 0.556 CB 1.324 10 residues pruned to eliminate duplicates Z: 8 13.283 2.163 0.332 0.694 1.000 0.714 N 1.460 8 residues pruned to eliminate duplicates Z: 10 13.916 2.013 0.313 0.694 1.000 0.444 N 1.470 10 residues pruned to eliminate duplicates Z: 6 3.259 1.783 0.269 0.184 0.800 0.600 N 1.176 Z: 6 4.008 1.378 0.564 0.392 1.000 0.200 CB 0.933 Z: 6 4.198 1.596 0.563 0.372 0.800 0.000 N 1.079 6 residues pruned to eliminate duplicates Z: 8 4.912 1.778 0.292 0.493 0.857 0.286 O 0.949 Z: 7 5.606 1.792 0.426 0.355 0.833 0.167 CB 1.258 7 residues pruned to eliminate duplicates Z: 7 6.317 1.789 0.319 0.628 0.833 0.333 CB 1.162 Z: 6 5.125 1.923 0.106 0.388 0.800 0.000 CB 1.518 5 residues pruned to eliminate duplicates Z: 7 4.755 2.021 0.167 0.324 0.833 0.167 CB 1.198 7 residues pruned to eliminate duplicates Z: 9 3.407 1.752 -0.026 0.322 0.875 0.125 CB 0.981 9 residues pruned to eliminate duplicates Z: 9 5.048 1.875 0.294 0.339 0.875 0.250 CB 1.002 9 residues pruned to eliminate duplicates Z: 6 11.074 1.941 0.743 0.645 1.000 0.400 CB 1.278 7 residues pruned to eliminate duplicates Z: 6 14.039 1.941 0.939 0.689 1.000 0.400 CB 1.404 6 residues pruned to eliminate duplicates Z: 14 17.853 1.927 0.466 0.802 1.000 0.923 N 1.346 14 residues pruned to eliminate duplicates Z: 13 23.540 2.103 0.445 0.837 1.000 0.500 CB 1.673 21 residues pruned to eliminate duplicates Z: 14 17.242 1.963 0.375 0.733 1.000 0.462 CB 1.438 14 residues pruned to eliminate duplicates Z: 9 14.178 2.245 0.268 0.692 1.000 0.750 CB 1.478 9 residues pruned to eliminate duplicates Z: 9 13.389 2.304 0.453 0.644 0.875 0.750 CB 1.413 9 residues pruned to eliminate duplicates Z: 7 7.041 2.109 0.302 0.463 0.667 0.333 O 1.630 7 residues pruned to eliminate duplicates Z: 10 10.939 1.803 0.531 0.652 1.000 0.444 CB 1.147 8 residues pruned to eliminate duplicates Z: 13 20.801 2.121 0.360 0.799 1.000 0.500 N 1.602 13 residues pruned to eliminate duplicates Z: 13 13.413 2.016 0.348 0.608 0.833 0.333 CB 1.542 13 residues pruned to eliminate duplicates Z: 12 14.337 2.145 0.597 0.593 0.727 0.364 CB 1.588 12 residues pruned to eliminate duplicates Z: 9 3.313 1.584 0.374 0.316 0.750 0.625 CB 0.879 Z: 7 12.896 2.078 0.418 0.810 1.000 1.000 CB 1.365 Z: 6 10.954 2.110 0.742 0.779 0.800 0.800 O 1.303 6 residues pruned to eliminate duplicates Z: 6 8.428 1.948 0.457 0.630 1.000 0.800 N 1.175 6 residues pruned to eliminate duplicates Z: 6 2.023 1.520 0.789 0.397 0.600 0.400 N 0.618 6 residues pruned to eliminate duplicates Z: 8 3.920 1.639 0.509 0.528 0.714 0.571 N 0.816 8 residues pruned to eliminate duplicates Z: 11 6.598 1.767 0.432 0.538 0.700 0.400 N 1.135 11 residues pruned to eliminate duplicates Z: 7 7.132 1.905 0.215 0.804 0.833 0.667 N 1.157 7 residues pruned to eliminate duplicates Z: 9 7.864 1.937 0.539 0.812 0.750 0.500 N 0.947 9 residues pruned to eliminate duplicates Z: 6 10.478 1.839 1.008 0.787 1.000 0.400 CB 0.986 6 residues pruned to eliminate duplicates Z: 7 3.395 2.005 0.245 0.689 0.500 0.333 CB 0.934 6 residues pruned to eliminate duplicates Z: 10 15.816 1.863 0.688 0.746 0.889 0.556 CB 1.513 23 residues pruned to eliminate duplicates Z: 8 11.045 1.784 1.378 0.613 0.714 0.429 N 1.237 8 residues pruned to eliminate duplicates Z: 8 6.829 1.804 0.576 0.446 0.857 0.571 CA 1.119 8 residues pruned to eliminate duplicates Z: 8 8.364 1.716 0.404 0.429 1.000 0.429 CA 1.413 8 residues pruned to eliminate duplicates Z: 7 7.418 1.858 1.071 0.474 0.667 0.500 N 1.212 7 residues pruned to eliminate duplicates Z: 11 10.529 1.768 0.836 0.583 0.700 0.400 N 1.352 11 residues pruned to eliminate duplicates Z: 9 6.658 1.622 0.787 0.399 0.750 0.375 CB 1.205 6 residues pruned to eliminate duplicates Z: 10 10.946 1.785 0.462 0.651 0.778 0.333 CB 1.563 10 residues pruned to eliminate duplicates Z: 8 7.329 2.018 0.109 0.470 0.857 0.286 CB 1.489 7 residues pruned to eliminate duplicates Z: 6 5.681 1.821 0.937 0.747 0.600 0.600 N 0.963 6 residues pruned to eliminate duplicates Z: 7 5.898 2.000 0.401 0.427 0.833 0.333 CB 1.113 7 residues pruned to eliminate duplicates Z: 8 8.847 1.950 0.216 0.504 1.000 0.714 CB 1.403 Z: 7 7.074 1.372 0.701 0.737 0.833 0.500 O 1.201 20 residues pruned to eliminate duplicates 181 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 8 D: 7 E: 9 F: 6 G: 6 H: 10 I: 7 J: 6 K: 7 L: 8 M: 6 N: 6 O: 8 P: 6 Q: 13 R: 7 S: 10 T: 13 U: 9 V: 16 CC for partial structure against native data = 9.86 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.519, Connect. = 0.630 for dens.mod. cycle 1 = 0.300, Contrast = 0.604, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.626, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.615, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.608, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.598, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.594, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.590, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.587, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3006 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 527 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 14.194 1.954 0.224 0.753 1.000 0.750 CB 1.367 B: 6 7.732 1.811 0.618 0.656 1.000 0.400 CB 1.021 7 1.989 1.580 0.230 0.248 0.500 0.333 CB 1.117 ? C: 6 6.656 1.846 0.427 0.661 0.800 0.800 CB 1.216 D: 14 13.746 1.948 0.340 0.862 0.923 0.769 CB 1.161 13 residues pruned to eliminate duplicates E: 6 7.069 1.464 0.771 0.720 1.000 0.800 CB 0.999 F: 9 3.227 1.962 0.085 0.272 0.500 0.250 CB 1.388 G: 8 4.724 1.754 0.080 0.483 0.857 0.857 CB 1.118 H: 6 5.156 1.672 0.589 0.764 1.000 0.800 CB 0.686 6 residues pruned to eliminate duplicates I: 13 13.590 1.942 0.502 0.806 0.917 0.750 N 1.124 13 residues pruned to eliminate duplicates J: 13 17.311 2.171 0.056 0.823 1.000 0.667 CB 1.648 14 residues pruned to eliminate duplicates K: 11 4.027 1.679 0.264 0.285 0.700 0.300 CB 1.093 L: 10 4.854 1.859 0.306 0.379 0.556 0.444 N 1.365 10 residues pruned to eliminate duplicates M: 11 19.444 2.130 0.473 0.795 1.000 0.500 N 1.513 13 residues pruned to eliminate duplicates N: 7 11.435 1.774 0.779 0.795 1.000 0.333 CB 1.142 O: 6 5.112 1.971 0.205 0.295 0.800 0.600 C 1.513 P: 6 4.343 1.868 0.623 0.453 0.800 0.400 N 0.841 5 residues pruned to eliminate duplicates Q: 9 3.020 1.627 0.506 0.226 0.625 0.375 CB 0.960 R: 6 12.400 2.107 0.405 0.799 1.000 1.000 CA 1.443 S: 6 2.728 1.685 0.346 0.268 0.800 0.200 CB 0.876 T: 9 4.184 1.432 0.130 0.392 0.875 0.375 CB 1.172 U: 7 5.898 1.851 0.074 0.674 0.833 0.500 CB 1.237 V: 8 8.123 1.850 -0.004 0.714 1.000 0.714 CB 1.372 W: 6 5.880 1.752 1.116 0.690 1.000 0.600 N 0.596 6 residues pruned to eliminate duplicates X: 9 3.574 1.466 0.100 0.623 0.875 0.625 CB 0.798 Y: 6 4.466 1.762 0.062 0.466 0.800 0.400 CB 1.382 Z: 7 12.280 2.103 0.351 0.863 1.000 1.000 N 1.294 6 residues pruned to eliminate duplicates Z: 10 16.377 1.992 0.660 0.691 1.000 0.778 CB 1.386 6 residues pruned to eliminate duplicates Z: 7 5.636 1.928 0.075 0.477 1.000 0.500 CB 1.137 Z: 9 12.177 1.853 0.411 0.733 1.000 0.750 CB 1.336 9 residues pruned to eliminate duplicates Z: 7 11.818 1.868 0.251 0.848 1.000 0.833 CA 1.531 6 residues pruned to eliminate duplicates Z: 7 7.142 2.000 0.588 0.551 1.000 0.667 CB 0.873 8 residues pruned to eliminate duplicates Z: 6 2.570 1.665 0.060 0.408 0.800 0.800 N 0.897 Z: 10 11.221 2.060 0.234 0.859 0.778 0.778 CB 1.392 Z: 12 16.365 2.128 0.245 0.790 0.909 0.727 N 1.588 11 residues pruned to eliminate duplicates Z: 6 2.763 1.461 0.249 0.479 1.000 0.400 CB 0.691 Z: 6 4.570 1.643 0.781 0.403 0.800 0.400 N 0.967 Z: 9 4.728 1.666 0.467 0.288 0.750 0.375 N 1.157 Z: 6 7.651 1.769 0.194 0.830 1.000 0.600 CB 1.219 6 residues pruned to eliminate duplicates Z: 13 18.183 2.090 0.273 0.805 0.917 0.750 CB 1.649 13 residues pruned to eliminate duplicates Z: 8 3.931 1.745 0.245 0.450 0.857 0.714 CB 0.839 Z: 9 5.224 1.579 0.178 0.554 0.875 0.500 CB 1.077 7 residues pruned to eliminate duplicates Z: 6 4.618 1.460 -0.004 0.765 1.000 0.800 CB 1.123 Z: 6 4.176 1.754 -0.031 0.672 0.800 0.600 CB 1.172 6 residues pruned to eliminate duplicates Z: 9 2.623 1.431 0.338 0.248 0.875 0.375 CB 0.739 Z: 8 10.641 1.807 0.416 0.661 1.000 0.571 N 1.354 9 residues pruned to eliminate duplicates Z: 7 6.367 1.961 0.359 0.552 0.667 0.500 CB 1.391 Z: 9 7.692 1.918 0.150 0.429 0.875 0.500 N 1.517 7 residues pruned to eliminate duplicates Z: 12 21.835 2.172 0.295 0.856 1.000 1.000 N 1.727 12 residues pruned to eliminate duplicates Z: 6 6.492 1.744 0.228 0.654 1.000 0.800 N 1.174 Z: 9 6.080 1.652 0.701 0.603 0.750 0.375 CB 0.924 7 residues pruned to eliminate duplicates Z: 7 2.600 1.323 0.246 0.376 0.833 0.333 CB 0.883 Z: 7 5.434 1.553 0.119 0.588 1.000 0.667 CB 1.173 Z: 7 3.032 1.428 0.364 0.386 0.833 0.500 CB 0.861 Z: 6 4.362 1.827 0.092 0.615 0.800 0.600 CB 1.096 6 residues pruned to eliminate duplicates Z: 6 5.758 1.347 0.505 0.773 1.000 1.000 CB 0.998 Z: 6 2.762 1.555 0.133 0.498 0.600 0.600 N 1.171 Z: 8 2.075 1.561 -0.034 0.441 1.000 0.714 CB 0.553 Z: 6 2.795 1.566 0.576 0.522 0.600 0.400 N 0.826 Z: 6 4.119 1.517 0.412 0.473 0.800 0.800 N 1.106 Z: 11 4.921 1.797 0.092 0.429 0.800 0.500 CB 1.068 14 residues pruned to eliminate duplicates Z: 6 3.813 1.174 1.108 0.815 0.800 0.600 CB 0.655 Z: 6 2.365 1.329 0.294 0.398 0.600 0.400 O 1.142 Z: 6 3.204 1.478 0.412 0.415 0.600 0.400 N 1.251 6 1.187 1.068 0.395 0.444 0.800 0.400 O 0.472 ? 6 1.238 1.363 -0.052 0.474 0.800 0.600 CB 0.550 ? Z: 6 2.211 1.250 0.592 0.295 0.600 0.400 CA 1.042 Z: 6 2.521 1.677 -0.150 0.480 1.000 0.600 CB 0.806 Z: 9 13.636 1.746 0.716 0.731 1.000 0.500 CA 1.307 Z: 9 5.528 1.742 1.169 0.283 0.750 0.375 CB 0.881 7 1.908 1.416 0.009 0.245 0.667 0.667 O 1.097 ? Z: 10 7.112 1.593 0.344 0.624 0.889 0.778 CB 1.108 Z: 6 3.396 1.645 -0.093 0.768 1.000 0.800 CB 0.803 6 0.177 1.168 0.117 0.353 0.600 0.600 CB 0.119 ? 9 1.281 1.070 0.465 0.223 0.750 0.500 CB 0.533 ? 7 1.314 1.777 -0.144 0.299 0.667 0.333 CB 0.662 ? Z: 7 6.093 1.939 0.248 0.508 0.667 0.667 N 1.529 7 residues pruned to eliminate duplicates 6 1.736 1.543 -0.104 0.253 0.800 0.600 O 0.932 ? 6 1.949 1.157 0.620 0.431 0.600 0.400 N 0.833 ? Z: 7 6.520 1.964 0.064 0.353 1.000 0.500 N 1.492 7 residues pruned to eliminate duplicates Z: 10 7.262 1.710 0.707 0.459 0.778 0.444 CB 1.112 6 1.900 1.194 0.377 0.375 0.600 0.400 CB 0.984 ? Z: 8 2.267 1.426 0.584 0.199 0.571 0.429 CB 0.949 6 residues pruned to eliminate duplicates 6 1.750 1.269 0.139 0.306 0.800 0.600 N 0.840 ? Z: 8 4.665 1.408 0.304 0.528 0.857 0.429 CB 1.090 Using tripeptides from previous cycle as seeds Z: 9 3.175 1.466 -0.185 0.538 0.875 0.875 CB 1.034 Z: 6 4.340 2.065 0.461 0.220 0.600 0.200 N 1.490 6 residues pruned to eliminate duplicates Z: 7 8.689 2.193 0.404 0.484 0.833 0.667 N 1.405 7 residues pruned to eliminate duplicates Z: 7 5.127 1.630 0.029 0.376 1.000 0.500 CB 1.423 7 residues pruned to eliminate duplicates 6 1.550 1.177 0.890 0.167 0.600 0.200 O 0.779 ? Z: 6 3.823 1.527 0.586 0.174 0.800 0.600 CA 1.309 6 1.951 1.667 0.311 0.100 0.600 0.600 CB 1.109 ? Z: 7 4.425 1.771 0.284 0.352 1.000 0.333 CB 0.933 Z: 8 10.276 1.744 0.321 0.829 1.000 0.714 N 1.269 7 residues pruned to eliminate duplicates Z: 7 11.777 1.828 0.340 0.818 1.000 0.833 N 1.488 8 residues pruned to eliminate duplicates Z: 8 14.198 1.804 0.603 0.839 1.000 0.857 CB 1.386 8 residues pruned to eliminate duplicates Z: 8 13.148 1.848 0.528 0.780 1.000 0.571 CA 1.375 8 residues pruned to eliminate duplicates Z: 10 6.295 1.618 0.346 0.388 0.889 0.556 CB 1.221 10 residues pruned to eliminate duplicates 6 1.807 1.183 0.287 0.422 1.000 0.400 CA 0.576 ? Z: 7 3.599 1.354 1.225 0.449 0.833 0.500 CB 0.617 Z: 6 5.199 1.761 0.548 0.346 0.800 0.400 N 1.260 Z: 7 4.683 1.792 0.445 0.202 0.667 0.167 N 1.578 6 residues pruned to eliminate duplicates Z: 6 5.280 1.884 0.182 0.659 0.800 0.400 CB 1.143 6 residues pruned to eliminate duplicates Z: 11 8.582 1.820 0.275 0.480 0.900 0.400 CB 1.326 8 residues pruned to eliminate duplicates Z: 8 9.572 1.818 0.362 0.737 0.857 0.286 CB 1.378 9 residues pruned to eliminate duplicates Z: 6 9.005 2.033 0.374 0.567 1.000 0.400 N 1.351 6 residues pruned to eliminate duplicates Z: 9 9.565 1.951 0.411 0.591 0.875 0.750 CB 1.287 9 residues pruned to eliminate duplicates Z: 6 2.724 1.583 0.630 0.441 0.800 0.400 CB 0.627 6 residues pruned to eliminate duplicates Z: 7 3.646 1.863 0.151 0.362 0.667 0.500 CB 1.208 7 residues pruned to eliminate duplicates Z: 6 4.900 1.825 0.415 0.375 0.800 0.400 CB 1.213 6 residues pruned to eliminate duplicates Z: 6 6.829 1.773 0.237 0.421 1.000 0.400 O 1.513 Z: 7 6.027 1.493 0.755 0.477 0.833 0.500 N 1.154 7 residues pruned to eliminate duplicates Z: 6 3.859 1.724 0.594 0.224 0.800 0.000 N 1.085 6 residues pruned to eliminate duplicates Z: 6 3.813 1.702 0.628 0.195 0.800 0.400 O 1.107 Z: 6 5.284 1.654 0.516 0.585 0.800 0.200 CB 1.085 Z: 6 3.244 1.577 0.977 0.524 0.600 0.200 CB 0.757 5 residues pruned to eliminate duplicates Z: 6 14.331 1.901 1.253 0.610 1.000 0.600 N 1.348 Z: 6 11.583 1.866 1.197 0.644 0.800 0.400 CB 1.381 6 residues pruned to eliminate duplicates Z: 7 9.125 1.637 1.056 0.661 1.000 0.500 CB 0.953 7 residues pruned to eliminate duplicates Z: 7 6.937 1.717 0.961 0.531 0.833 0.167 CB 0.979 7 residues pruned to eliminate duplicates Z: 7 5.720 2.194 -0.370 0.674 0.833 0.667 N 1.729 6 residues pruned to eliminate duplicates Z: 12 16.461 2.061 0.232 0.758 1.000 0.818 CB 1.554 12 residues pruned to eliminate duplicates Z: 10 15.097 2.063 0.369 0.676 1.000 0.667 CB 1.515 10 residues pruned to eliminate duplicates Z: 12 11.961 1.885 0.492 0.561 0.909 0.545 N 1.329 12 residues pruned to eliminate duplicates Z: 15 14.672 1.940 0.219 0.779 0.929 0.714 CB 1.395 15 residues pruned to eliminate duplicates Z: 6 18.720 2.294 0.824 0.642 1.000 0.800 N 1.753 6 residues pruned to eliminate duplicates Z: 12 18.255 2.049 0.414 0.725 1.000 0.455 CB 1.551 12 residues pruned to eliminate duplicates Z: 11 14.803 2.001 0.243 0.772 1.000 0.700 CB 1.480 11 residues pruned to eliminate duplicates Z: 14 17.587 2.020 0.335 0.711 1.000 0.692 CB 1.493 14 residues pruned to eliminate duplicates Z: 13 19.225 1.998 0.434 0.775 1.000 0.500 CB 1.520 13 residues pruned to eliminate duplicates 6 1.661 1.710 -0.076 0.277 0.600 0.600 CB 1.008 ? Z: 8 5.151 1.776 0.191 0.459 0.857 0.571 CB 1.120 Z: 7 9.745 1.796 0.781 0.771 1.000 0.833 CB 0.979 Z: 6 7.751 1.847 0.686 0.758 0.800 0.800 CB 1.106 6 residues pruned to eliminate duplicates Z: 7 16.940 2.277 1.158 0.573 0.833 0.667 CB 1.573 5 residues pruned to eliminate duplicates Z: 9 12.645 1.959 1.136 0.642 0.750 0.625 CB 1.247 9 residues pruned to eliminate duplicates Z: 11 15.705 2.098 0.548 0.736 0.900 0.700 CB 1.375 9 residues pruned to eliminate duplicates Z: 8 12.983 2.150 0.643 0.840 0.857 0.714 CB 1.209 8 residues pruned to eliminate duplicates Z: 8 7.959 2.153 0.071 0.683 0.857 0.714 CB 1.287 8 residues pruned to eliminate duplicates Z: 13 8.926 1.839 0.378 0.599 0.750 0.417 CB 1.234 11 residues pruned to eliminate duplicates Z: 8 12.171 2.191 0.726 0.706 0.857 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 10 8.361 2.014 0.336 0.396 0.889 0.111 CB 1.301 10 residues pruned to eliminate duplicates Z: 9 13.014 2.073 0.786 0.497 0.875 0.375 CA 1.425 8 residues pruned to eliminate duplicates Z: 8 14.042 2.087 0.989 0.621 0.714 0.571 CB 1.596 8 residues pruned to eliminate duplicates Z: 10 11.203 2.007 0.506 0.448 1.000 0.444 CB 1.304 10 residues pruned to eliminate duplicates Z: 12 7.990 2.038 0.630 0.426 0.818 0.182 CB 0.957 12 residues pruned to eliminate duplicates Z: 12 11.690 1.976 0.855 0.473 0.818 0.182 CB 1.209 12 residues pruned to eliminate duplicates Z: 9 5.361 1.778 0.697 0.436 0.625 0.375 CB 1.074 7 residues pruned to eliminate duplicates Z: 10 13.982 1.943 0.664 0.626 0.889 0.444 CB 1.440 10 residues pruned to eliminate duplicates Z: 10 4.436 1.706 0.581 0.338 0.667 0.333 CB 0.982 10 residues pruned to eliminate duplicates Z: 12 7.098 1.882 0.414 0.275 0.727 0.364 CB 1.427 10 residues pruned to eliminate duplicates Z: 7 8.206 2.107 0.112 0.418 1.000 0.667 CB 1.558 7 residues pruned to eliminate duplicates Z: 8 11.207 2.055 0.260 0.465 1.000 0.714 CB 1.695 8 residues pruned to eliminate duplicates Z: 6 5.345 1.632 0.349 0.482 0.800 0.200 CA 1.382 6 residues pruned to eliminate duplicates Z: 8 10.213 2.109 0.202 0.417 1.000 0.429 N 1.661 9 residues pruned to eliminate duplicates Z: 6 2.813 1.429 0.399 0.400 1.000 0.800 CB 0.699 169 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 8 D: 9 E: 7 F: 9 G: 9 H: 8 I: 9 J: 8 K: 6 L: 7 M: 10 N: 6 O: 6 P: 7 Q: 6 R: 13 S: 7 T: 13 U: 8 CC for partial structure against native data = 9.87 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.540, Connect. = 0.631 for dens.mod. cycle 1 = 0.300, Contrast = 0.626, Connect. = 0.663 for dens.mod. cycle 2 = 0.300, Contrast = 0.644, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.630, Connect. = 0.699 for dens.mod. cycle 4 = 0.300, Contrast = 0.620, Connect. = 0.705 for dens.mod. cycle 5 = 0.300, Contrast = 0.612, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.606, Connect. = 0.714 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.597, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3030 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 523 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 19.371 2.304 0.115 0.806 1.000 0.818 N 1.742 B: 7 7.633 1.874 0.540 0.572 0.833 0.667 CB 1.209 C: 12 18.611 2.030 0.575 0.753 0.909 0.273 N 1.541 12 residues pruned to eliminate duplicates D: 9 9.340 2.067 0.406 0.746 0.875 0.500 CB 1.042 E: 6 5.375 1.877 0.182 0.404 0.800 0.600 CB 1.499 F: 10 17.763 1.989 1.104 0.772 0.889 0.556 CB 1.251 7 residues pruned to eliminate duplicates G: 9 10.200 2.053 0.468 0.762 0.750 0.625 CB 1.264 9 residues pruned to eliminate duplicates H: 11 13.798 1.909 0.421 0.803 0.900 0.800 CB 1.372 9 residues pruned to eliminate duplicates I: 8 8.403 1.797 0.398 0.603 1.000 0.857 CB 1.147 8 residues pruned to eliminate duplicates J: 11 9.183 1.871 0.288 0.814 0.900 0.700 N 1.019 9 residues pruned to eliminate duplicates K: 15 6.668 1.980 0.408 0.370 0.643 0.429 CB 1.142 8 residues pruned to eliminate duplicates L: 8 5.878 1.500 0.389 0.484 0.857 0.571 CB 1.264 M: 7 10.951 2.191 0.782 0.693 0.833 0.500 CB 1.152 7 residues pruned to eliminate duplicates N: 7 3.450 1.855 0.869 0.409 0.667 0.500 CB 0.671 O: 10 7.982 2.034 0.467 0.780 1.000 0.778 CB 0.697 10 residues pruned to eliminate duplicates P: 8 5.288 1.967 0.030 0.513 0.714 0.429 CB 1.364 Q: 8 3.694 1.832 0.196 0.349 0.714 0.429 CB 1.051 R: 8 5.286 1.949 0.253 0.357 0.714 0.571 CB 1.336 S: 12 14.413 2.215 0.057 0.827 1.000 1.000 CB 1.399 14 residues pruned to eliminate duplicates T: 7 3.320 1.661 0.229 0.231 0.667 0.500 O 1.363 8 residues pruned to eliminate duplicates U: 9 8.654 2.209 0.844 0.767 0.750 0.500 CB 0.790 9 residues pruned to eliminate duplicates 6 0.928 1.797 0.123 0.371 0.800 0.400 CB 0.295 ? V: 8 4.345 1.621 0.105 0.537 1.000 0.714 CB 0.885 W: 18 9.036 1.856 0.396 0.491 0.824 0.529 CB 1.036 19 residues pruned to eliminate duplicates X: 10 7.960 1.540 0.537 0.627 1.000 0.667 CB 0.995 Y: 7 7.484 1.745 0.393 0.651 0.833 0.667 CB 1.310 Z: 10 11.687 2.100 0.549 0.743 0.889 0.667 CB 1.083 10 residues pruned to eliminate duplicates Z: 12 16.531 2.311 -0.002 0.839 1.000 0.818 N 1.613 12 residues pruned to eliminate duplicates Z: 8 10.886 1.724 0.513 0.861 1.000 1.000 CA 1.158 7 residues pruned to eliminate duplicates Z: 6 2.467 1.447 0.694 0.295 0.600 0.400 CB 0.943 Z: 6 5.527 1.752 0.447 0.649 0.800 0.800 CB 1.060 Z: 9 5.881 1.859 0.107 0.653 0.875 0.625 CB 1.002 10 residues pruned to eliminate duplicates Z: 8 6.130 1.919 0.318 0.409 0.714 0.571 CB 1.412 8 residues pruned to eliminate duplicates Z: 6 3.846 1.681 0.054 0.452 0.800 0.600 CB 1.274 Z: 7 3.675 1.642 0.581 0.269 0.667 0.333 CB 1.127 Z: 7 7.109 1.985 0.658 0.576 0.667 0.500 CB 1.230 7 residues pruned to eliminate duplicates Z: 6 2.191 1.695 1.060 0.299 0.400 0.400 CB 0.878 Z: 8 2.894 1.387 0.037 0.512 0.857 0.714 CB 0.877 Z: 12 6.531 1.527 0.344 0.464 0.909 0.545 CB 1.094 Z: 7 7.524 1.749 0.337 0.781 0.833 0.833 CA 1.231 7 residues pruned to eliminate duplicates 9 1.609 1.571 0.201 0.120 0.625 0.125 CB 0.779 ? Z: 7 5.778 1.658 0.626 0.564 0.833 0.667 CB 0.987 Z: 6 6.744 1.648 0.725 0.826 1.000 0.600 CB 0.800 Z: 7 4.427 1.444 0.157 0.668 0.833 0.500 CB 1.112 Z: 7 2.678 1.593 -0.152 0.379 0.833 0.500 CB 1.104 7 1.895 1.411 0.068 0.282 0.667 0.667 CB 0.984 ? 6 1.527 1.709 -0.079 0.318 0.400 0.400 CB 1.326 ? Z: 10 3.125 1.649 0.046 0.274 0.667 0.333 CB 1.170 Z: 7 2.595 1.480 0.337 0.262 0.667 0.500 CB 1.054 Z: 9 10.775 2.048 0.779 0.587 0.875 0.500 CB 1.100 9 residues pruned to eliminate duplicates Z: 18 11.004 1.792 0.763 0.296 0.882 0.412 CB 1.203 20 residues pruned to eliminate duplicates 6 1.580 1.329 0.062 0.433 0.800 0.600 CB 0.671 ? Z: 6 3.391 1.605 0.290 0.460 0.600 0.400 O 1.271 Z: 8 5.108 1.883 -0.090 0.391 0.857 0.571 CB 1.475 Z: 9 7.034 1.684 0.415 0.585 1.000 0.500 CB 0.962 Z: 7 3.164 1.482 0.088 0.549 0.667 0.500 CB 1.145 Z: 8 4.109 1.846 -0.049 0.559 0.857 0.857 CB 0.974 8 residues pruned to eliminate duplicates Z: 6 4.657 1.658 0.152 0.296 1.000 0.400 N 1.369 Z: 7 3.171 1.468 0.548 0.421 0.833 0.667 CB 0.742 Z: 8 5.890 1.581 0.443 0.542 0.857 0.857 CB 1.092 Z: 9 3.217 1.440 0.105 0.613 0.875 0.375 CB 0.734 9 residues pruned to eliminate duplicates 9 1.307 1.614 -0.008 0.196 0.625 0.250 CB 0.664 ? Z: 7 8.574 1.549 0.590 0.726 1.000 0.833 CA 1.159 5 residues pruned to eliminate duplicates Z: 7 5.754 1.764 0.124 0.586 0.833 0.667 CB 1.310 Z: 8 3.163 1.649 0.360 0.285 0.714 0.571 CB 0.951 8 residues pruned to eliminate duplicates Z: 7 3.196 1.442 0.204 0.268 1.000 0.667 CB 0.980 Z: 8 4.714 1.673 0.400 0.357 0.857 0.571 CB 1.035 Z: 6 6.393 1.531 1.039 0.312 1.000 0.600 N 1.129 Z: 6 3.270 2.026 0.182 0.299 0.600 0.400 N 1.275 Z: 6 3.192 1.351 0.662 0.246 1.000 0.800 CA 0.853 6 1.352 1.243 1.176 0.239 0.600 0.400 CB 0.504 ? Z: 7 2.259 1.438 0.288 0.320 0.833 0.667 N 0.729 7 1.488 1.839 -0.270 0.208 0.667 0.167 CB 0.959 ? Using tripeptides from previous cycle as seeds Z: 6 6.166 1.939 0.440 0.498 0.800 0.000 CB 1.236 Z: 6 4.838 1.527 0.374 0.357 1.000 0.400 CB 1.203 12 residues pruned to eliminate duplicates Z: 6 2.298 1.646 0.509 0.146 0.800 0.600 CB 0.800 4 residues pruned to eliminate duplicates Z: 6 2.737 1.356 0.346 0.228 0.800 0.400 CB 1.151 5 residues pruned to eliminate duplicates Z: 8 9.476 1.625 0.931 0.737 0.857 0.571 CB 1.077 9 residues pruned to eliminate duplicates Z: 6 4.954 1.908 0.247 0.703 0.600 0.600 CA 1.291 6 residues pruned to eliminate duplicates Z: 10 7.186 1.784 0.554 0.569 0.778 0.444 CB 1.039 10 residues pruned to eliminate duplicates Z: 8 7.256 1.704 0.522 0.698 0.857 0.429 CB 1.030 8 residues pruned to eliminate duplicates Z: 12 6.536 1.693 0.759 0.604 0.727 0.545 CB 0.824 9 residues pruned to eliminate duplicates Z: 8 7.290 1.790 0.344 0.791 0.857 0.286 CB 1.035 10 residues pruned to eliminate duplicates Z: 6 5.667 1.778 0.404 0.441 1.000 0.600 N 1.079 11 residues pruned to eliminate duplicates Z: 6 5.476 1.380 0.441 0.611 1.000 0.600 CA 1.108 Z: 7 13.537 1.871 0.589 0.835 1.000 0.667 CB 1.393 8 residues pruned to eliminate duplicates Z: 7 17.054 1.972 0.645 0.853 1.000 0.833 N 1.586 7 residues pruned to eliminate duplicates Z: 7 12.650 1.968 0.465 0.838 1.000 0.833 CA 1.338 7 residues pruned to eliminate duplicates Z: 7 12.839 1.917 0.522 0.842 1.000 0.833 CA 1.338 7 residues pruned to eliminate duplicates Z: 7 10.698 1.921 0.382 0.767 1.000 0.833 CA 1.299 7 residues pruned to eliminate duplicates 7 1.543 1.304 0.236 0.083 0.667 0.333 CA 1.005 ? Z: 9 5.547 1.621 1.170 0.307 0.875 0.250 CB 0.789 Z: 6 2.005 1.667 0.580 0.333 0.400 0.200 N 1.021 Z: 6 4.541 1.691 0.185 0.513 1.000 0.600 N 1.001 6 residues pruned to eliminate duplicates Z: 7 4.742 1.874 0.187 0.387 0.667 0.500 CB 1.472 6 residues pruned to eliminate duplicates Z: 6 4.145 1.986 -0.239 0.805 1.000 0.600 CB 0.940 13 residues pruned to eliminate duplicates Z: 8 9.215 1.771 0.316 0.811 1.000 0.571 CB 1.140 9 residues pruned to eliminate duplicates Z: 7 6.460 1.687 -0.021 0.736 1.000 0.333 O 1.291 7 residues pruned to eliminate duplicates Z: 11 7.188 1.777 0.302 0.519 0.900 0.400 CB 1.071 10 residues pruned to eliminate duplicates Z: 9 7.367 1.509 0.541 0.567 0.875 0.625 CA 1.200 9 residues pruned to eliminate duplicates Z: 10 12.742 1.782 0.512 0.635 1.000 0.556 CB 1.389 10 residues pruned to eliminate duplicates Z: 7 5.131 1.499 0.339 0.606 1.000 0.833 N 0.943 7 residues pruned to eliminate duplicates Z: 6 4.995 1.641 0.643 0.578 0.800 0.000 N 0.961 6 residues pruned to eliminate duplicates Z: 6 4.477 1.521 0.476 0.551 0.800 0.200 CB 1.061 5 residues pruned to eliminate duplicates Z: 7 5.285 1.446 1.179 0.664 0.833 0.500 CB 0.706 Z: 12 23.342 2.275 0.350 0.864 1.000 0.727 CB 1.679 12 residues pruned to eliminate duplicates Z: 10 13.006 2.230 0.354 0.797 0.778 0.444 N 1.423 10 residues pruned to eliminate duplicates Z: 11 13.076 2.118 0.500 0.527 0.800 0.400 CB 1.584 10 residues pruned to eliminate duplicates Z: 15 20.827 1.959 0.676 0.815 0.929 0.714 N 1.389 14 residues pruned to eliminate duplicates Z: 13 21.164 2.208 0.522 0.811 0.917 0.667 CB 1.514 13 residues pruned to eliminate duplicates Z: 9 15.030 2.359 0.449 0.622 0.875 0.750 CB 1.584 9 residues pruned to eliminate duplicates Z: 12 25.378 2.322 0.473 0.831 1.000 0.818 N 1.680 12 residues pruned to eliminate duplicates Z: 14 26.463 2.052 0.724 0.839 1.000 0.846 N 1.549 14 residues pruned to eliminate duplicates Z: 13 24.743 2.164 0.481 0.810 1.000 0.833 N 1.702 13 residues pruned to eliminate duplicates Z: 14 16.634 2.140 0.222 0.748 0.923 0.692 CB 1.532 14 residues pruned to eliminate duplicates Z: 13 15.420 2.161 0.277 0.717 0.917 0.750 CB 1.445 13 residues pruned to eliminate duplicates Z: 7 5.193 2.007 0.305 0.458 0.667 0.167 N 1.267 5 residues pruned to eliminate duplicates Z: 7 12.994 2.177 0.517 0.722 1.000 1.000 CB 1.314 9 residues pruned to eliminate duplicates Z: 9 16.160 2.190 0.932 0.713 0.875 0.625 CB 1.272 10 residues pruned to eliminate duplicates Z: 7 12.880 2.261 0.826 0.756 0.833 0.500 N 1.217 7 residues pruned to eliminate duplicates Z: 10 14.797 2.209 0.899 0.643 0.889 0.556 CB 1.157 10 residues pruned to eliminate duplicates Z: 8 9.269 2.226 0.326 0.561 0.857 0.571 CB 1.305 8 residues pruned to eliminate duplicates Z: 7 11.649 2.360 0.431 0.658 0.833 0.667 CB 1.459 7 residues pruned to eliminate duplicates Z: 7 12.837 2.351 0.739 0.555 1.000 0.167 CB 1.216 7 residues pruned to eliminate duplicates Z: 7 9.770 2.098 0.456 0.765 1.000 0.500 CB 1.032 6 residues pruned to eliminate duplicates Z: 10 18.624 2.142 1.090 0.775 0.889 0.667 CB 1.224 9 residues pruned to eliminate duplicates 162 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 8 D: 8 E: 6 F: 9 G: 12 H: 9 I: 9 J: 7 K: 9 L: 7 M: 10 N: 7 O: 6 P: 7 Q: 14 R: 8 S: 11 CC for partial structure against native data = 9.22 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.547, Connect. = 0.629 for dens.mod. cycle 1 = 0.300, Contrast = 0.630, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.646, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.631, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.622, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.614, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.603, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.599, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.596, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3031 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 513 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 16.591 2.444 0.636 0.699 0.857 0.571 CB 1.526 B: 7 11.405 2.518 -0.134 0.821 1.000 0.667 CB 1.616 C: 10 15.720 2.311 0.103 0.821 1.000 0.778 N 1.556 6 residues pruned to eliminate duplicates D: 10 14.329 2.242 0.349 0.802 0.889 0.667 CB 1.365 10 residues pruned to eliminate duplicates E: 7 8.128 1.816 0.049 0.829 1.000 0.833 CB 1.311 F: 12 15.901 2.169 0.404 0.825 0.818 0.727 CB 1.452 12 residues pruned to eliminate duplicates G: 6 5.601 1.825 0.519 0.383 0.800 0.800 CB 1.279 H: 13 20.479 2.141 0.379 0.856 1.000 0.667 N 1.477 12 residues pruned to eliminate duplicates I: 8 5.754 1.642 0.464 0.473 0.857 0.571 CB 1.084 J: 10 14.373 2.235 0.004 0.866 1.000 0.889 CB 1.563 10 residues pruned to eliminate duplicates K: 6 6.112 2.231 -0.076 0.675 1.000 0.400 CB 1.128 L: 7 3.729 1.812 -0.085 0.570 0.833 0.667 CB 1.029 M: 6 2.287 1.508 0.940 0.471 0.600 0.600 N 0.600 N: 6 2.784 1.623 0.043 0.298 0.800 0.400 CA 1.153 O: 8 5.118 1.742 0.544 0.454 0.857 0.571 CB 0.880 P: 6 2.686 1.491 -0.163 0.497 0.800 0.600 CB 1.207 Q: 6 10.859 1.960 0.380 0.789 1.000 1.000 N 1.393 6 residues pruned to eliminate duplicates R: 10 6.779 1.941 0.211 0.397 0.889 0.333 CB 1.205 S: 7 4.080 1.757 0.015 0.662 0.833 0.667 CB 0.965 T: 7 9.180 1.972 0.492 0.635 0.833 0.667 CB 1.347 U: 9 5.393 1.611 0.417 0.404 0.750 0.500 CB 1.231 V: 6 5.211 1.762 1.076 0.349 0.600 0.400 N 1.250 W: 7 3.433 1.563 0.289 0.423 1.000 0.500 CB 0.754 X: 9 13.417 2.224 0.103 0.804 1.000 0.875 CB 1.483 9 residues pruned to eliminate duplicates Y: 6 10.039 1.904 1.028 0.760 1.000 0.800 N 0.923 Z: 6 2.872 1.395 0.084 0.796 0.800 0.600 N 0.820 Z: 10 5.585 1.664 0.202 0.468 0.778 0.556 O 1.236 Z: 6 2.283 1.774 -0.409 0.384 1.000 0.400 CB 1.101 Z: 7 4.546 1.608 0.282 0.766 0.833 0.833 CB 0.854 Z: 7 2.930 1.473 0.148 0.396 0.833 0.500 CB 0.948 Z: 6 6.510 1.870 0.209 0.549 1.000 0.800 CB 1.227 Z: 9 21.534 2.230 0.732 0.738 0.875 0.875 N 1.819 9 residues pruned to eliminate duplicates 6 1.793 1.430 0.143 0.557 0.800 0.400 CB 0.580 ? Z: 6 5.982 1.540 0.265 0.666 1.000 0.600 O 1.177 6 residues pruned to eliminate duplicates Z: 7 6.017 1.975 0.176 0.473 0.833 0.500 CB 1.304 7 residues pruned to eliminate duplicates Z: 7 3.325 1.462 0.180 0.460 0.833 0.333 N 0.983 Z: 9 17.345 2.479 0.189 0.719 1.000 0.875 CB 1.707 8 residues pruned to eliminate duplicates Z: 7 2.543 1.638 0.566 0.273 0.667 0.333 CB 0.785 Z: 12 4.156 1.654 0.185 0.361 0.636 0.364 CB 1.168 7 residues pruned to eliminate duplicates Z: 9 5.155 1.767 0.146 0.617 1.000 0.625 CB 0.806 Z: 8 16.470 2.140 0.845 0.509 1.000 0.571 CB 1.562 8 residues pruned to eliminate duplicates 6 1.200 1.469 0.261 0.296 1.000 0.600 CB 0.364 ? Z: 7 6.984 1.954 0.047 0.783 1.000 0.833 CB 1.086 Z: 6 5.255 1.823 0.203 0.515 0.800 0.600 CB 1.319 Z: 20 11.064 1.823 0.719 0.471 0.737 0.316 N 1.132 19 residues pruned to eliminate duplicates Z: 9 3.706 1.692 0.175 0.329 0.625 0.625 CB 1.271 5 residues pruned to eliminate duplicates Z: 6 4.137 1.930 -0.029 0.781 1.000 0.800 CB 0.771 Z: 7 4.377 1.461 0.708 0.308 0.833 0.167 CB 1.064 Z: 10 6.409 1.588 0.636 0.319 0.889 0.444 CB 1.130 10 residues pruned to eliminate duplicates Z: 6 2.715 1.870 0.348 0.478 0.800 0.600 CB 0.616 Z: 15 6.829 2.033 0.398 0.329 0.786 0.571 CB 0.986 19 residues pruned to eliminate duplicates Z: 8 6.804 1.710 0.413 0.641 1.000 0.714 CB 0.933 6 residues pruned to eliminate duplicates Z: 7 3.921 1.514 0.539 0.268 0.833 0.667 N 1.074 Z: 6 3.397 1.218 0.608 0.396 1.000 0.400 CB 0.866 Z: 6 5.668 1.755 1.119 0.627 0.600 0.400 CB 1.008 Z: 6 2.608 1.764 0.079 0.577 1.000 0.800 CB 0.569 Z: 15 16.796 2.036 0.438 0.635 0.929 0.643 CB 1.455 15 residues pruned to eliminate duplicates Z: 7 2.569 1.188 0.258 0.381 1.000 0.500 CB 0.796 Z: 8 3.445 1.656 0.432 0.379 0.714 0.286 N 0.874 Z: 11 2.361 1.608 0.456 0.257 0.700 0.500 CB 0.602 Z: 7 2.717 1.499 0.081 0.386 0.833 0.667 CB 0.927 7 residues pruned to eliminate duplicates Z: 7 2.475 1.296 -0.017 0.259 1.000 0.500 O 1.044 Z: 8 2.719 1.553 0.130 0.242 0.857 0.571 N 0.921 Z: 7 2.857 1.624 0.404 0.387 0.667 0.333 CB 0.866 Z: 9 2.646 1.499 0.448 0.239 0.750 0.375 N 0.778 Z: 15 16.674 2.023 0.475 0.807 0.929 0.500 CB 1.230 15 residues pruned to eliminate duplicates Z: 6 2.697 1.323 0.426 0.299 0.800 0.800 N 1.001 Z: 6 8.376 1.578 0.863 0.538 1.000 0.600 CB 1.227 6 1.845 1.435 0.007 0.486 0.600 0.400 O 0.965 ? Z: 8 3.003 1.601 -0.097 0.398 0.714 0.429 CB 1.225 6 0.999 1.213 0.142 0.511 0.600 0.600 CB 0.532 ? Z: 6 2.614 1.243 0.498 0.293 1.000 0.600 N 0.792 Z: 6 3.331 1.254 0.365 0.490 0.800 0.600 O 1.099 Z: 6 2.900 1.222 0.607 0.288 0.800 0.400 O 1.048 6 1.949 1.325 0.256 0.299 0.600 0.400 C 1.091 ? Z: 9 8.614 1.474 1.270 0.343 0.875 0.625 O 1.234 Z: 7 2.850 1.481 0.347 0.304 0.667 0.333 N 1.089 Using tripeptides from previous cycle as seeds Z: 8 5.544 1.291 0.591 0.570 1.000 0.714 CB 0.953 8 residues pruned to eliminate duplicates Z: 10 5.117 1.589 0.454 0.254 0.778 0.333 CB 1.259 9 residues pruned to eliminate duplicates Z: 6 5.939 1.571 0.862 0.458 0.800 0.600 CB 1.185 Z: 7 6.374 1.775 0.305 0.452 1.000 0.500 O 1.179 7 residues pruned to eliminate duplicates Z: 7 9.481 2.183 0.172 0.742 0.833 0.333 CB 1.462 7 residues pruned to eliminate duplicates Z: 8 7.812 1.945 0.447 0.551 1.000 0.286 CB 0.998 Z: 7 5.654 2.072 0.072 0.780 0.667 0.667 CB 1.218 17 residues pruned to eliminate duplicates Z: 9 9.263 1.876 0.509 0.775 0.875 0.500 CB 1.037 10 residues pruned to eliminate duplicates Z: 6 5.287 1.680 0.855 0.668 1.000 0.000 N 0.650 6 residues pruned to eliminate duplicates Z: 7 10.700 2.220 0.414 0.527 0.833 0.667 CB 1.626 8 residues pruned to eliminate duplicates Z: 6 9.687 1.990 0.564 0.634 1.000 0.800 N 1.227 5 residues pruned to eliminate duplicates Z: 7 6.268 1.490 0.531 0.474 1.000 0.500 CA 1.153 7 residues pruned to eliminate duplicates Z: 8 11.002 2.145 0.276 0.579 0.857 0.571 CB 1.642 9 residues pruned to eliminate duplicates Z: 9 11.207 1.716 0.558 0.876 1.000 0.750 CB 1.077 7 residues pruned to eliminate duplicates Z: 7 14.883 1.927 0.562 0.866 1.000 0.833 CA 1.478 8 residues pruned to eliminate duplicates Z: 7 19.674 2.004 0.800 0.863 1.000 0.833 CB 1.634 8 residues pruned to eliminate duplicates Z: 8 14.894 1.913 0.671 0.855 1.000 0.429 CB 1.300 8 residues pruned to eliminate duplicates Z: 7 6.999 1.915 0.134 0.713 0.833 0.833 CB 1.302 7 residues pruned to eliminate duplicates Z: 10 4.732 1.785 0.869 0.156 0.667 0.444 CB 1.081 7 residues pruned to eliminate duplicates Z: 6 11.130 1.702 1.152 0.635 1.000 0.200 N 1.197 Z: 6 3.061 1.435 0.280 0.488 0.800 0.400 N 0.943 Z: 6 4.015 1.489 0.409 0.529 1.000 0.400 CA 0.832 12 residues pruned to eliminate duplicates Z: 6 6.378 1.724 0.667 0.436 1.000 0.400 CB 1.061 5 residues pruned to eliminate duplicates Z: 6 4.311 1.758 0.307 0.403 0.800 0.200 CA 1.162 6 residues pruned to eliminate duplicates Z: 8 8.078 1.844 0.326 0.625 0.857 0.571 N 1.295 7 residues pruned to eliminate duplicates Z: 8 5.563 1.604 0.258 0.770 0.857 0.286 CB 0.957 8 residues pruned to eliminate duplicates Z: 9 5.610 1.811 0.412 0.474 0.875 0.250 CB 0.911 9 residues pruned to eliminate duplicates Z: 6 7.980 2.009 0.574 0.539 0.800 0.600 CB 1.358 6 residues pruned to eliminate duplicates Z: 8 10.620 1.998 0.496 0.582 0.857 0.571 CB 1.448 8 residues pruned to eliminate duplicates Z: 8 6.638 1.497 0.758 0.544 0.857 0.571 N 1.065 6 residues pruned to eliminate duplicates Z: 6 4.035 1.609 0.182 0.424 0.800 0.600 N 1.284 6 residues pruned to eliminate duplicates Z: 7 3.901 1.840 0.203 0.453 0.667 0.500 CB 1.133 7 residues pruned to eliminate duplicates Z: 7 6.852 1.808 0.267 0.465 1.000 0.500 CB 1.266 7 residues pruned to eliminate duplicates Z: 6 5.332 1.569 0.727 0.513 0.800 0.000 N 1.086 Z: 12 22.722 2.267 0.389 0.820 1.000 0.636 N 1.648 13 residues pruned to eliminate duplicates Z: 11 18.373 2.395 0.224 0.832 0.900 0.700 N 1.653 11 residues pruned to eliminate duplicates Z: 14 23.489 2.200 0.325 0.832 1.000 0.846 CB 1.677 14 residues pruned to eliminate duplicates Z: 12 18.901 2.247 0.332 0.819 0.909 0.727 N 1.588 11 residues pruned to eliminate duplicates Z: 11 21.595 2.190 0.823 0.806 1.000 0.800 N 1.309 11 residues pruned to eliminate duplicates Z: 9 19.604 2.349 0.669 0.792 0.875 0.750 N 1.564 9 residues pruned to eliminate duplicates Z: 12 21.979 2.365 0.431 0.816 0.909 0.727 N 1.637 12 residues pruned to eliminate duplicates Z: 11 23.355 2.249 0.586 0.732 1.000 0.800 N 1.681 11 residues pruned to eliminate duplicates Z: 15 22.772 2.020 0.601 0.850 1.000 0.786 N 1.394 15 residues pruned to eliminate duplicates Z: 10 22.870 2.328 0.582 0.837 1.000 0.667 N 1.549 10 residues pruned to eliminate duplicates Z: 12 18.804 2.197 0.525 0.714 0.909 0.545 N 1.534 12 residues pruned to eliminate duplicates Z: 12 6.746 1.692 0.816 0.223 0.727 0.273 N 1.259 Z: 7 5.539 1.895 0.377 0.770 1.000 1.000 CB 0.682 Z: 7 5.398 1.908 0.713 0.538 0.667 0.500 CB 0.974 7 residues pruned to eliminate duplicates Z: 11 4.657 1.947 0.349 0.417 0.800 0.400 CB 0.765 11 residues pruned to eliminate duplicates Z: 7 3.609 1.787 0.412 0.536 0.833 0.667 N 0.677 7 residues pruned to eliminate duplicates Z: 8 4.400 1.969 0.324 0.581 0.857 0.571 CB 0.688 8 residues pruned to eliminate duplicates Z: 9 18.145 2.035 0.978 0.813 0.875 0.250 CB 1.387 6 residues pruned to eliminate duplicates Z: 8 12.072 1.881 0.796 0.646 0.857 0.571 CB 1.375 18 residues pruned to eliminate duplicates Z: 10 12.586 1.923 0.772 0.792 0.889 0.778 CB 1.072 10 residues pruned to eliminate duplicates Z: 8 12.085 2.151 1.050 0.550 0.714 0.571 CB 1.381 8 residues pruned to eliminate duplicates Z: 7 17.256 1.994 1.205 0.816 1.000 0.833 N 1.218 7 residues pruned to eliminate duplicates Z: 6 7.032 1.756 0.577 0.786 1.000 0.400 CB 0.883 5 residues pruned to eliminate duplicates 166 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 7 D: 6 E: 7 F: 6 G: 6 H: 10 I: 6 J: 6 K: 9 L: 9 M: 7 N: 6 O: 7 P: 8 Q: 8 R: 15 S: 7 T: 11 U: 7 CC for partial structure against native data = 9.38 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.542, Connect. = 0.633 for dens.mod. cycle 1 = 0.300, Contrast = 0.630, Connect. = 0.667 for dens.mod. cycle 2 = 0.300, Contrast = 0.646, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.633, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.624, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.617, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.612, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.607, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3037 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 541 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 17.119 2.351 0.270 0.682 0.818 0.545 CB 1.787 B: 7 6.356 2.279 0.853 0.632 0.667 0.500 N 0.815 7 residues pruned to eliminate duplicates C: 7 7.368 1.846 0.251 0.805 0.833 0.667 CB 1.197 D: 8 14.155 2.513 0.174 0.858 1.000 0.714 CB 1.335 E: 7 15.759 2.046 0.600 0.728 1.000 0.667 CB 1.599 F: 8 14.015 2.296 0.181 0.839 0.857 0.714 C 1.702 7 residues pruned to eliminate duplicates G: 8 8.004 1.911 0.012 0.770 1.000 0.571 N 1.232 H: 6 7.437 1.962 0.178 0.674 1.000 0.600 CB 1.225 6 residues pruned to eliminate duplicates I: 15 17.326 2.080 0.414 0.762 0.929 0.571 N 1.343 12 residues pruned to eliminate duplicates J: 6 3.718 1.179 0.613 0.593 1.000 0.600 N 0.800 K: 11 7.653 1.992 0.459 0.421 0.700 0.400 CB 1.292 L: 12 16.771 2.280 0.080 0.783 0.909 0.727 CB 1.760 12 residues pruned to eliminate duplicates M: 7 5.773 1.992 0.692 0.455 0.833 0.667 CB 0.879 N: 13 16.102 2.167 0.038 0.772 1.000 0.667 N 1.624 13 residues pruned to eliminate duplicates O: 7 2.778 1.724 0.066 0.333 0.833 0.333 CB 0.889 P: 10 7.597 1.900 0.241 0.520 0.778 0.556 CB 1.354 9 residues pruned to eliminate duplicates Q: 11 23.745 2.398 0.533 0.867 0.900 0.700 N 1.660 13 residues pruned to eliminate duplicates R: 7 2.048 1.659 -0.149 0.253 0.833 0.333 CB 0.944 7 residues pruned to eliminate duplicates S: 8 7.606 1.808 0.520 0.517 0.857 0.429 CB 1.200 T: 8 5.146 1.724 0.276 0.506 0.857 0.714 CB 1.026 U: 7 4.287 1.673 -0.046 0.391 1.000 0.667 CB 1.231 V: 7 5.918 1.424 0.735 0.531 0.833 0.500 CB 1.138 W: 13 6.155 1.959 0.317 0.390 0.750 0.417 CB 1.032 13 residues pruned to eliminate duplicates X: 9 8.175 1.970 0.330 0.802 0.875 0.625 CB 0.968 Y: 9 3.601 1.548 0.652 0.282 0.625 0.500 N 1.018 Z: 7 2.456 1.752 -0.300 0.535 0.833 0.500 O 0.948 8 residues pruned to eliminate duplicates Z: 9 2.234 1.572 0.265 0.188 0.625 0.250 CB 0.924 Z: 9 3.888 1.603 0.236 0.434 0.875 0.500 N 0.849 8 residues pruned to eliminate duplicates Z: 11 5.104 1.653 1.021 0.192 0.800 0.400 N 0.872 Z: 8 11.096 2.206 1.137 0.733 0.714 0.571 CB 1.010 8 residues pruned to eliminate duplicates Z: 7 12.244 1.938 1.085 0.700 1.000 0.833 CB 1.031 Z: 10 10.083 1.886 0.803 0.752 1.000 0.667 CB 0.790 8 residues pruned to eliminate duplicates Z: 7 10.979 2.273 -0.028 0.819 1.000 0.667 C 1.538 7 residues pruned to eliminate duplicates Z: 10 16.742 1.976 1.073 0.734 0.889 0.556 CB 1.242 Z: 13 16.509 2.216 0.486 0.844 0.833 0.750 N 1.293 13 residues pruned to eliminate duplicates Z: 9 3.284 1.561 0.341 0.199 0.750 0.625 N 1.059 Z: 10 9.225 2.046 0.241 0.520 0.778 0.667 N 1.527 10 residues pruned to eliminate duplicates Z: 9 6.402 1.787 0.746 0.687 0.750 0.625 N 0.814 8 residues pruned to eliminate duplicates Z: 13 4.037 1.673 0.169 0.232 0.583 0.333 CB 1.396 Z: 9 5.905 1.999 0.152 0.806 0.875 0.750 CB 0.793 8 residues pruned to eliminate duplicates Z: 7 6.963 1.760 0.468 0.747 0.833 0.500 CB 1.059 Z: 9 4.873 1.682 0.389 0.360 0.750 0.375 CB 1.143 9 residues pruned to eliminate duplicates 9 1.782 1.356 0.063 0.415 0.750 0.250 CB 0.637 ? Z: 12 10.621 2.117 0.141 0.880 0.909 0.818 CB 1.057 9 residues pruned to eliminate duplicates Z: 8 3.688 1.717 0.540 0.195 0.571 0.286 N 1.327 Z: 11 7.909 2.086 0.205 0.447 0.700 0.400 N 1.501 11 residues pruned to eliminate duplicates Z: 7 3.486 1.448 0.028 0.368 1.000 0.667 O 1.102 6 residues pruned to eliminate duplicates Z: 7 2.450 1.553 0.121 0.376 0.667 0.500 N 0.984 Z: 7 7.152 1.963 0.368 0.769 1.000 0.667 CB 0.857 7 residues pruned to eliminate duplicates Z: 6 2.526 1.257 1.208 0.444 0.800 0.400 CB 0.539 Z: 7 3.200 1.423 0.464 0.399 0.667 0.667 CA 1.046 7 1.812 1.680 -0.237 0.541 0.833 0.667 N 0.666 ? Z: 6 5.731 2.021 0.282 0.377 0.800 0.600 CA 1.410 11 residues pruned to eliminate duplicates Z: 12 5.116 1.562 0.579 0.306 0.727 0.364 CB 1.067 Z: 7 3.423 1.865 1.049 0.417 0.667 0.500 N 0.598 7 residues pruned to eliminate duplicates Z: 7 2.003 1.593 0.286 0.292 0.500 0.167 N 1.007 Z: 6 3.025 1.361 0.411 0.525 0.800 0.400 CB 0.860 Z: 6 5.810 1.824 0.161 0.472 1.000 0.600 O 1.262 Z: 6 2.469 1.696 0.475 0.295 0.600 0.400 C 0.925 Z: 7 2.153 1.228 0.233 0.380 0.833 0.500 N 0.792 Z: 6 3.020 1.161 0.735 0.471 1.000 0.600 CB 0.691 Z: 7 8.753 1.612 0.244 0.817 1.000 1.000 CB 1.353 6 residues pruned to eliminate duplicates Z: 6 3.384 1.660 0.080 0.276 1.000 0.400 CB 1.088 Z: 8 3.729 1.492 0.451 0.409 0.857 0.714 CB 0.836 7 residues pruned to eliminate duplicates Z: 6 6.685 1.220 1.193 0.771 1.000 0.600 O 0.880 7 1.750 1.178 0.461 0.373 0.667 0.333 N 0.713 ? Z: 7 2.052 1.475 0.360 0.242 0.667 0.500 CB 0.845 6 1.430 1.496 0.319 0.117 0.600 0.400 C 0.875 ? Z: 9 7.334 1.747 0.219 0.304 1.000 0.250 CB 1.514 Z: 6 4.439 1.194 0.585 0.656 1.000 0.400 CB 0.907 Z: 6 3.108 1.603 0.343 0.299 0.600 0.400 CB 1.346 8 1.798 1.322 0.200 0.212 0.714 0.286 CB 0.842 ? Z: 6 2.866 1.552 0.647 0.289 0.800 0.600 CB 0.794 Z: 7 2.140 1.245 -0.124 0.400 1.000 0.500 N 0.891 Using tripeptides from previous cycle as seeds Z: 7 5.517 1.827 0.129 0.482 1.000 0.500 CB 1.111 7 residues pruned to eliminate duplicates Z: 8 6.179 1.645 0.398 0.386 1.000 0.429 CB 1.146 9 residues pruned to eliminate duplicates Z: 6 2.454 1.670 0.266 0.264 0.800 0.600 CB 0.849 8 residues pruned to eliminate duplicates Z: 6 2.859 1.309 0.554 0.317 0.800 0.800 CB 0.962 6 1.772 1.337 0.258 0.220 0.800 0.200 CA 0.817 ? Z: 6 3.716 1.806 0.181 0.303 0.600 0.400 O 1.617 7 residues pruned to eliminate duplicates 6 1.905 1.543 0.136 0.255 0.600 0.000 C 1.074 ? Z: 6 5.075 1.694 0.192 0.381 1.000 0.000 CB 1.275 6 residues pruned to eliminate duplicates Z: 10 4.505 1.759 0.377 0.264 0.556 0.222 CB 1.460 10 residues pruned to eliminate duplicates Z: 10 5.233 1.682 0.165 0.295 0.889 0.444 O 1.260 10 residues pruned to eliminate duplicates Z: 9 4.440 1.687 0.419 0.283 0.625 0.500 N 1.340 9 residues pruned to eliminate duplicates Z: 9 7.362 1.783 0.442 0.286 0.875 0.375 N 1.472 10 residues pruned to eliminate duplicates Z: 6 3.179 1.665 0.307 0.640 0.800 0.800 N 0.717 Z: 6 7.459 1.730 0.523 0.437 1.000 0.800 N 1.350 6 residues pruned to eliminate duplicates Z: 6 12.469 2.003 0.684 0.834 1.000 0.400 N 1.239 7 residues pruned to eliminate duplicates Z: 7 7.355 1.970 0.171 0.711 0.833 0.167 CA 1.289 7 residues pruned to eliminate duplicates Z: 11 5.126 1.515 0.786 0.243 0.800 0.600 CA 1.008 3 residues pruned to eliminate duplicates Z: 6 11.665 1.684 0.916 0.756 1.000 0.400 N 1.287 Z: 6 4.894 1.639 0.723 0.600 0.600 0.400 CA 1.174 6 residues pruned to eliminate duplicates Z: 7 8.973 1.880 0.392 0.697 0.833 0.333 CB 1.404 7 residues pruned to eliminate duplicates Z: 12 7.435 1.827 0.233 0.475 0.727 0.636 N 1.404 12 residues pruned to eliminate duplicates Z: 9 10.184 1.947 0.287 0.527 0.875 0.625 N 1.598 7 residues pruned to eliminate duplicates Z: 7 16.018 2.048 0.450 0.842 1.000 0.667 N 1.641 7 residues pruned to eliminate duplicates Z: 7 18.220 2.093 0.609 0.792 1.000 0.833 N 1.709 7 residues pruned to eliminate duplicates Z: 6 4.720 1.645 0.509 0.602 1.000 0.200 CB 0.771 Z: 7 6.415 1.835 0.100 0.717 1.000 0.500 CB 1.066 7 residues pruned to eliminate duplicates Z: 10 9.777 1.958 0.326 0.467 0.889 0.667 CB 1.461 10 residues pruned to eliminate duplicates Z: 9 8.593 2.098 0.155 0.453 0.875 0.500 CB 1.502 10 residues pruned to eliminate duplicates Z: 6 10.620 2.174 0.485 0.463 1.000 0.800 CB 1.528 6 residues pruned to eliminate duplicates Z: 9 8.264 2.109 0.194 0.476 0.875 0.625 CB 1.360 10 residues pruned to eliminate duplicates Z: 6 4.296 1.444 0.710 0.352 1.000 0.400 O 0.913 6 residues pruned to eliminate duplicates Z: 8 5.920 1.738 0.374 0.392 0.857 0.429 N 1.226 8 residues pruned to eliminate duplicates Z: 11 5.741 1.730 0.528 0.295 0.900 0.200 N 0.960 Z: 11 22.899 2.280 0.432 0.864 1.000 0.900 N 1.626 12 residues pruned to eliminate duplicates Z: 10 20.892 2.442 0.171 0.863 1.000 0.778 N 1.787 10 residues pruned to eliminate duplicates Z: 10 14.651 2.368 0.284 0.543 0.889 0.667 N 1.733 10 residues pruned to eliminate duplicates Z: 12 15.226 2.267 0.466 0.554 0.909 0.545 CB 1.441 12 residues pruned to eliminate duplicates Z: 9 12.791 2.496 0.642 0.511 0.750 0.250 CB 1.454 9 residues pruned to eliminate duplicates Z: 8 19.053 2.524 0.689 0.572 0.857 0.714 CB 1.839 8 residues pruned to eliminate duplicates Z: 12 15.353 2.231 0.411 0.559 0.909 0.818 CB 1.528 12 residues pruned to eliminate duplicates Z: 10 22.710 2.393 0.541 0.793 1.000 0.889 N 1.588 10 residues pruned to eliminate duplicates Z: 13 20.896 2.199 0.514 0.711 1.000 0.667 N 1.496 13 residues pruned to eliminate duplicates Z: 15 21.344 2.191 0.580 0.670 0.929 0.571 N 1.516 13 residues pruned to eliminate duplicates Z: 14 19.147 2.161 0.406 0.875 0.923 0.769 N 1.376 14 residues pruned to eliminate duplicates Z: 16 18.093 2.103 0.435 0.690 0.867 0.733 N 1.501 16 residues pruned to eliminate duplicates Z: 11 6.478 2.198 0.049 0.456 0.700 0.300 N 1.327 11 residues pruned to eliminate duplicates Z: 7 4.177 1.892 0.067 0.412 1.000 0.833 CB 0.926 Z: 7 9.887 2.001 0.395 0.849 1.000 1.000 CB 1.071 7 residues pruned to eliminate duplicates Z: 7 10.152 2.059 0.293 0.821 1.000 0.833 N 1.179 7 residues pruned to eliminate duplicates Z: 7 9.155 1.946 0.301 0.828 1.000 0.500 CB 1.112 7 residues pruned to eliminate duplicates Z: 7 8.570 1.896 0.455 0.694 1.000 0.500 N 1.062 7 residues pruned to eliminate duplicates Z: 10 14.431 2.117 1.027 0.759 0.889 0.444 CB 1.002 20 residues pruned to eliminate duplicates Z: 9 23.788 2.128 1.662 0.759 0.875 0.375 CB 1.348 11 residues pruned to eliminate duplicates Z: 10 16.678 2.206 1.018 0.776 0.667 0.444 CB 1.468 10 residues pruned to eliminate duplicates Z: 10 20.823 2.148 1.039 0.800 1.000 0.444 CB 1.220 9 residues pruned to eliminate duplicates Z: 7 20.175 2.233 1.125 0.803 1.000 0.500 CA 1.333 7 residues pruned to eliminate duplicates Z: 7 15.153 2.174 1.018 0.724 1.000 0.500 CB 1.152 7 residues pruned to eliminate duplicates Z: 7 6.467 1.851 1.209 0.368 0.667 0.000 CB 1.116 7 residues pruned to eliminate duplicates Z: 7 8.229 1.990 0.937 0.623 0.667 0.000 CB 1.164 5 residues pruned to eliminate duplicates Z: 7 13.924 2.040 0.967 0.747 1.000 0.333 CB 1.136 7 residues pruned to eliminate duplicates Z: 9 4.806 1.694 0.182 0.338 0.875 0.625 CB 1.158 9 residues pruned to eliminate duplicates Z: 8 5.441 1.866 -0.100 0.547 1.000 0.714 CB 1.169 8 residues pruned to eliminate duplicates 146 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 6 D: 8 E: 7 F: 7 G: 6 H: 7 I: 8 J: 6 K: 10 L: 6 M: 9 N: 9 O: 15 P: 7 Q: 12 R: 8 CC for partial structure against native data = 9.53 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.540, Connect. = 0.626 for dens.mod. cycle 1 = 0.300, Contrast = 0.630, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.647, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.635, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.626, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.620, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.614, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3041 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 533 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 15.422 2.158 0.097 0.848 1.000 0.700 N 1.528 B: 12 12.462 2.115 0.503 0.693 0.727 0.545 N 1.362 12 residues pruned to eliminate duplicates C: 12 18.672 2.056 0.545 0.862 1.000 0.727 N 1.302 9 residues pruned to eliminate duplicates D: 11 12.563 1.988 0.328 0.753 1.000 0.800 N 1.202 11 residues pruned to eliminate duplicates E: 10 16.214 2.129 0.478 0.761 0.889 0.778 CB 1.533 F: 13 18.052 2.191 0.271 0.825 1.000 0.833 N 1.412 13 residues pruned to eliminate duplicates G: 6 7.635 1.964 0.076 0.601 1.000 0.600 O 1.469 H: 7 5.479 1.673 0.286 0.392 0.833 0.333 N 1.398 I: 11 12.034 2.255 0.118 0.735 0.900 0.600 CB 1.359 11 residues pruned to eliminate duplicates J: 8 9.404 2.009 -0.003 0.592 1.000 0.857 CB 1.624 K: 8 5.060 1.805 0.254 0.441 0.857 0.714 CB 1.047 L: 6 4.562 1.791 -0.141 0.823 1.000 0.800 CB 1.002 M: 9 7.374 1.620 0.241 0.808 1.000 1.000 CB 0.991 N: 8 3.153 1.637 -0.213 0.421 0.857 0.857 CB 1.172 O: 6 3.375 2.055 -0.203 0.822 1.000 0.800 CB 0.697 P: 7 3.641 1.562 0.763 0.366 0.667 0.500 CB 0.935 Q: 10 14.087 1.966 0.376 0.804 1.000 0.556 N 1.331 9 residues pruned to eliminate duplicates R: 8 3.767 1.830 0.449 0.506 0.714 0.286 CB 0.747 8 residues pruned to eliminate duplicates S: 8 12.163 2.201 0.048 0.840 1.000 0.857 CB 1.488 T: 7 5.544 1.984 0.351 0.459 0.667 0.500 CB 1.321 U: 6 2.171 1.615 0.230 0.383 0.600 0.400 CB 0.922 V: 6 2.928 1.723 0.231 0.299 0.800 0.400 CB 0.967 W: 7 5.930 1.590 0.601 0.247 1.000 0.500 CB 1.273 X: 6 4.870 1.348 1.043 0.793 0.800 0.400 CB 0.764 Y: 7 2.207 1.824 0.269 0.222 0.667 0.333 CB 0.809 Z: 6 3.432 1.649 0.013 0.558 0.800 0.600 O 1.086 Z: 8 3.960 1.652 0.180 0.319 1.000 0.714 CB 0.937 Z: 10 5.224 1.648 0.224 0.292 1.000 0.556 CB 1.090 Z: 8 3.599 1.531 0.140 0.334 1.000 0.714 CB 0.934 8 residues pruned to eliminate duplicates Z: 7 7.986 1.822 0.533 0.691 0.833 0.833 CB 1.176 10 residues pruned to eliminate duplicates Z: 6 4.740 1.802 0.554 0.343 1.000 0.400 CB 0.898 Z: 6 5.926 1.818 0.387 0.374 0.800 0.600 CB 1.504 Z: 6 4.190 1.753 0.265 0.299 0.800 0.400 CB 1.321 Z: 9 15.915 2.028 1.300 0.782 1.000 0.500 CB 0.941 9 residues pruned to eliminate duplicates Z: 10 9.293 1.699 0.232 0.616 0.889 0.444 CB 1.492 Z: 8 3.853 1.567 0.262 0.420 0.857 0.571 CB 0.933 Z: 12 17.087 2.265 0.145 0.884 1.000 0.909 CB 1.435 12 residues pruned to eliminate duplicates Z: 6 4.453 1.749 0.332 0.296 0.800 0.400 CB 1.342 6 residues pruned to eliminate duplicates Z: 6 6.451 2.085 -0.146 0.493 1.000 0.800 CA 1.632 7 residues pruned to eliminate duplicates Z: 7 3.965 1.785 0.332 0.380 0.667 0.333 CB 1.161 Z: 11 16.314 2.125 0.419 0.826 1.000 0.600 CB 1.291 11 residues pruned to eliminate duplicates Z: 6 4.347 1.707 -0.037 0.584 1.000 0.600 N 1.090 6 residues pruned to eliminate duplicates Z: 8 5.505 1.662 0.103 0.492 1.000 0.714 C 1.144 Z: 8 4.903 2.074 0.131 0.280 0.857 0.286 CB 1.182 8 residues pruned to eliminate duplicates Z: 7 2.932 2.187 -0.141 0.330 0.667 0.500 CB 1.152 Z: 10 2.877 1.667 0.286 0.354 0.556 0.333 N 0.943 Z: 6 8.302 1.928 0.656 0.809 0.800 0.600 CB 1.111 Z: 10 3.614 1.417 0.343 0.384 0.778 0.333 N 0.921 Z: 11 6.949 1.711 0.897 0.433 0.700 0.600 N 1.037 6 1.918 1.397 0.610 0.295 0.800 0.800 CB 0.599 ? 8 1.868 1.414 0.071 0.274 0.571 0.286 CB 1.055 ? Z: 8 4.271 2.061 -0.032 0.438 0.714 0.571 CB 1.207 8 residues pruned to eliminate duplicates Z: 11 11.282 2.224 0.007 0.561 1.000 0.400 N 1.502 11 residues pruned to eliminate duplicates Z: 9 3.975 1.601 0.238 0.191 1.000 0.375 CB 1.026 Z: 13 15.581 2.070 0.607 0.785 1.000 0.750 N 1.052 13 residues pruned to eliminate duplicates Z: 6 4.324 1.732 0.302 0.463 0.800 0.600 CB 1.114 Z: 7 7.917 1.408 0.712 0.695 1.000 0.667 N 1.122 Z: 10 4.452 1.389 0.485 0.366 0.889 0.556 CA 0.935 10 residues pruned to eliminate duplicates 7 0.942 1.668 0.284 0.250 0.833 0.500 CB 0.288 ? Z: 9 5.311 1.874 0.170 0.379 0.750 0.500 CB 1.299 Z: 6 4.035 1.818 0.748 0.154 0.600 0.200 CB 1.448 Z: 7 10.302 2.020 0.318 0.795 1.000 0.833 O 1.220 8 residues pruned to eliminate duplicates Z: 6 5.440 1.877 0.398 0.643 1.000 0.800 CB 0.811 Z: 6 8.035 2.095 -0.016 0.733 1.000 1.000 CB 1.413 5 residues pruned to eliminate duplicates Z: 11 2.759 1.588 0.423 0.210 0.500 0.300 N 1.088 Z: 8 3.525 2.078 -0.109 0.664 0.714 0.571 CB 0.866 8 residues pruned to eliminate duplicates Z: 6 5.595 1.980 0.466 0.665 0.800 0.400 N 0.925 Z: 7 3.664 1.539 0.581 0.390 0.667 0.500 CB 1.037 Z: 8 8.577 2.226 0.510 0.645 0.714 0.571 N 1.180 8 residues pruned to eliminate duplicates Z: 8 5.632 1.582 0.233 0.361 1.000 0.857 C 1.267 8 residues pruned to eliminate duplicates 6 1.874 1.425 0.432 0.220 0.800 0.200 CB 0.713 ? Z: 9 2.730 1.783 0.295 0.300 0.625 0.625 N 0.836 Z: 7 6.765 1.965 0.134 0.455 0.833 0.500 CB 1.557 9 residues pruned to eliminate duplicates Z: 6 5.278 1.360 0.868 0.411 1.000 0.600 CB 1.019 Z: 6 2.976 1.225 0.579 0.445 0.800 0.600 C 0.910 Z: 6 2.161 1.786 0.253 0.100 0.600 0.200 C 1.200 Z: 8 2.350 1.478 0.500 0.445 0.571 0.429 CB 0.742 Z: 9 5.234 1.501 0.280 0.411 0.875 0.375 N 1.208 Z: 7 3.914 1.733 0.240 0.362 0.833 0.500 CB 1.034 Z: 6 2.652 1.531 0.760 0.178 0.600 0.200 N 1.081 Z: 7 3.687 1.534 0.498 0.239 0.833 0.333 N 1.064 Z: 9 7.516 1.932 0.419 0.555 0.750 0.500 N 1.225 Z: 11 3.739 1.406 0.191 0.401 0.900 0.600 CB 0.870 Z: 6 3.527 1.669 -0.125 0.659 0.800 0.600 CB 1.165 Z: 6 3.878 1.268 0.521 0.562 1.000 0.600 CB 0.846 6 1.801 1.425 0.963 0.289 0.800 0.400 CB 0.456 ? Z: 8 6.991 1.726 0.434 0.407 0.857 0.571 CB 1.374 Z: 8 2.405 1.483 0.119 0.340 0.714 0.286 CB 0.914 Z: 8 2.448 1.403 0.457 0.355 0.571 0.143 CB 0.927 Z: 6 2.681 1.352 0.730 0.451 0.800 0.400 CB 0.674 6 1.613 1.170 0.185 0.100 1.000 0.400 N 0.867 ? Z: 10 3.241 1.256 0.375 0.331 0.778 0.667 N 0.967 Z: 7 2.709 1.289 0.173 0.411 0.833 0.667 N 0.963 Z: 6 5.226 1.639 0.310 0.544 0.800 0.400 N 1.304 Z: 7 4.448 1.753 0.466 0.562 0.833 0.667 CB 0.799 Z: 6 8.062 1.852 0.375 0.423 1.000 0.400 CA 1.534 Using tripeptides from previous cycle as seeds Z: 7 4.805 1.669 0.339 0.432 0.833 0.333 CB 1.130 6 residues pruned to eliminate duplicates Z: 6 6.046 1.752 0.581 0.306 1.000 0.800 N 1.212 6 residues pruned to eliminate duplicates Z: 8 7.051 1.894 0.582 0.632 1.000 0.714 CB 0.786 9 residues pruned to eliminate duplicates Z: 8 9.331 1.773 0.472 0.445 1.000 0.571 O 1.429 14 residues pruned to eliminate duplicates Z: 7 8.619 1.885 0.209 0.509 1.000 0.333 CB 1.531 7 residues pruned to eliminate duplicates Z: 7 6.969 1.992 0.266 0.288 0.833 0.500 CA 1.718 7 residues pruned to eliminate duplicates Z: 6 9.449 2.144 0.241 0.552 1.000 0.600 CA 1.510 7 residues pruned to eliminate duplicates Z: 6 3.927 1.229 0.302 0.559 1.000 0.800 CB 1.037 6 residues pruned to eliminate duplicates Z: 6 4.308 1.891 -0.074 0.360 0.800 0.600 CB 1.598 Z: 6 2.300 1.170 0.542 0.477 1.000 1.000 CB 0.584 4 residues pruned to eliminate duplicates Z: 6 2.943 1.650 0.302 0.197 0.800 0.600 O 1.099 5 residues pruned to eliminate duplicates Z: 6 5.009 1.483 0.770 0.337 0.800 0.600 CA 1.275 4 residues pruned to eliminate duplicates Z: 6 2.546 1.501 0.359 0.350 0.600 0.200 CA 1.094 6 residues pruned to eliminate duplicates Z: 7 6.227 1.811 0.048 0.366 1.000 0.500 CB 1.547 12 residues pruned to eliminate duplicates Z: 7 6.073 1.564 0.501 0.528 1.000 0.333 N 1.027 Z: 6 5.236 1.585 0.521 0.442 1.000 0.600 CB 1.031 Z: 8 9.651 1.770 0.928 0.613 0.857 0.857 N 1.120 Z: 6 12.504 2.307 0.868 0.480 0.800 0.800 CA 1.654 7 residues pruned to eliminate duplicates Z: 6 8.535 2.329 0.310 0.385 0.800 0.400 CB 1.768 6 residues pruned to eliminate duplicates Z: 6 6.746 1.843 0.373 0.521 0.800 0.400 N 1.460 Z: 6 5.633 1.671 1.041 0.660 0.600 0.200 CA 1.062 6 residues pruned to eliminate duplicates Z: 6 6.082 1.855 0.919 0.377 1.000 0.200 CB 0.871 7 residues pruned to eliminate duplicates Z: 10 12.456 1.872 0.494 0.626 1.000 0.556 N 1.319 16 residues pruned to eliminate duplicates Z: 8 14.197 1.950 0.441 0.789 1.000 0.714 CB 1.481 7 residues pruned to eliminate duplicates Z: 6 7.575 1.919 0.417 0.768 0.800 0.800 CB 1.229 6 residues pruned to eliminate duplicates Z: 11 13.268 1.963 0.485 0.520 1.000 0.600 N 1.411 11 residues pruned to eliminate duplicates Z: 8 13.395 1.896 0.449 0.816 1.000 0.714 N 1.401 8 residues pruned to eliminate duplicates Z: 12 12.802 1.879 0.426 0.570 0.909 0.545 CB 1.481 12 residues pruned to eliminate duplicates Z: 10 11.151 1.824 0.578 0.618 0.889 0.778 CB 1.300 10 residues pruned to eliminate duplicates Z: 7 6.692 1.874 0.441 0.706 0.667 0.333 O 1.258 Z: 6 4.171 1.978 -0.195 0.728 0.800 0.400 CB 1.193 6 residues pruned to eliminate duplicates Z: 11 7.193 1.887 0.069 0.435 0.800 0.500 CB 1.509 15 residues pruned to eliminate duplicates Z: 9 5.062 1.782 0.147 0.496 0.875 0.500 CB 1.004 9 residues pruned to eliminate duplicates Z: 12 6.339 1.827 0.267 0.375 0.636 0.273 CB 1.484 12 residues pruned to eliminate duplicates Z: 10 10.600 1.782 0.288 0.590 1.000 0.889 N 1.413 11 residues pruned to eliminate duplicates Z: 14 18.329 2.274 0.186 0.741 1.000 0.615 N 1.519 14 residues pruned to eliminate duplicates Z: 12 12.722 2.296 0.376 0.544 0.818 0.636 N 1.421 12 residues pruned to eliminate duplicates Z: 11 16.504 2.306 0.443 0.572 1.000 0.700 CB 1.462 11 residues pruned to eliminate duplicates Z: 11 11.638 2.286 0.292 0.574 0.900 0.600 N 1.290 11 residues pruned to eliminate duplicates Z: 12 16.517 2.295 0.622 0.521 0.909 0.273 CB 1.441 12 residues pruned to eliminate duplicates Z: 13 15.529 2.267 0.414 0.546 0.917 0.417 N 1.458 13 residues pruned to eliminate duplicates Z: 10 12.240 2.269 0.699 0.631 0.778 0.556 CB 1.204 10 residues pruned to eliminate duplicates Z: 14 16.746 2.255 0.445 0.678 0.923 0.846 N 1.310 14 residues pruned to eliminate duplicates Z: 16 21.524 2.180 0.512 0.655 1.000 0.800 N 1.460 15 residues pruned to eliminate duplicates Z: 10 12.746 2.249 0.594 0.813 0.889 0.778 N 1.015 10 residues pruned to eliminate duplicates Z: 16 21.197 2.144 0.583 0.667 1.000 0.667 N 1.383 16 residues pruned to eliminate duplicates Z: 12 15.230 2.110 0.564 0.716 0.818 0.455 N 1.398 12 residues pruned to eliminate duplicates Z: 9 6.488 1.957 0.616 0.247 0.875 0.500 N 1.109 9 residues pruned to eliminate duplicates Z: 7 12.645 2.356 0.367 0.647 1.000 0.667 CB 1.397 Z: 6 11.169 2.315 0.514 0.823 1.000 0.600 N 1.077 6 residues pruned to eliminate duplicates Z: 7 15.235 2.251 0.402 0.828 1.000 0.833 N 1.484 7 residues pruned to eliminate duplicates Z: 7 17.812 2.280 0.495 0.850 1.000 0.667 N 1.581 7 residues pruned to eliminate duplicates Z: 11 19.760 2.096 0.871 0.841 0.900 0.700 CB 1.320 10 residues pruned to eliminate duplicates Z: 12 17.051 2.025 0.597 0.774 0.909 0.364 CB 1.374 12 residues pruned to eliminate duplicates Z: 11 17.351 2.112 0.811 0.800 1.000 0.500 CB 1.104 11 residues pruned to eliminate duplicates Z: 11 12.111 2.253 0.883 0.708 0.900 0.500 CB 0.830 11 residues pruned to eliminate duplicates Z: 10 17.283 2.199 0.750 0.779 1.000 0.444 CB 1.170 10 residues pruned to eliminate duplicates Z: 9 17.925 2.291 0.804 0.865 1.000 0.625 CB 1.124 11 residues pruned to eliminate duplicates Z: 6 7.801 2.178 0.926 0.595 1.000 0.600 CB 0.759 6 residues pruned to eliminate duplicates Z: 9 4.809 1.792 0.558 0.442 0.875 0.125 CB 0.739 4 residues pruned to eliminate duplicates Z: 6 2.928 1.521 -0.096 0.465 1.000 0.600 O 0.987 Z: 7 3.348 1.704 0.134 0.277 0.833 0.667 O 1.092 6 residues pruned to eliminate duplicates Z: 6 7.584 1.859 0.525 0.345 1.000 0.400 CA 1.417 6 residues pruned to eliminate duplicates Z: 7 15.215 2.162 0.310 0.631 1.000 0.833 CB 1.940 7 residues pruned to eliminate duplicates 160 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 6 D: 8 E: 8 F: 10 G: 7 H: 7 I: 8 J: 7 K: 7 L: 6 M: 7 N: 11 O: 10 P: 16 Q: 7 R: 14 S: 7 CC for partial structure against native data = 10.31 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.563, Connect. = 0.631 for dens.mod. cycle 1 = 0.300, Contrast = 0.649, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.664, Connect. = 0.696 for dens.mod. cycle 3 = 0.300, Contrast = 0.648, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.637, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.629, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.622, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.617, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.608, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3017 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 542 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 13.984 2.143 0.196 0.784 0.909 0.727 CB 1.409 B: 9 9.011 2.002 0.352 0.584 0.875 0.625 CB 1.242 9 residues pruned to eliminate duplicates C: 7 8.621 2.032 0.129 0.828 0.833 0.833 CB 1.386 D: 11 15.545 2.260 0.382 0.847 0.900 0.700 CB 1.298 E: 13 13.668 1.958 0.159 0.800 0.917 0.833 N 1.459 12 residues pruned to eliminate duplicates F: 9 7.406 1.992 -0.108 0.777 1.000 0.875 CB 1.154 9 residues pruned to eliminate duplicates G: 11 8.573 2.055 -0.035 0.565 0.900 0.200 N 1.427 11 residues pruned to eliminate duplicates H: 7 9.238 1.894 0.418 0.519 1.000 0.500 CB 1.378 I: 8 6.824 1.540 0.499 0.675 0.857 0.429 O 1.110 J: 7 6.010 2.242 -0.388 0.814 1.000 0.667 N 1.361 7 residues pruned to eliminate duplicates 6 1.323 1.462 0.217 0.456 0.600 0.400 CB 0.580 ? K: 9 3.993 1.663 0.539 0.293 0.625 0.375 N 1.113 L: 11 15.259 2.139 0.243 0.779 0.900 0.700 N 1.578 12 residues pruned to eliminate duplicates 6 0.469 1.406 0.268 0.293 0.800 0.600 CB 0.186 ? M: 7 4.281 1.890 -0.059 0.515 0.833 0.500 CB 1.161 N: 8 3.520 1.458 0.362 0.379 0.857 0.571 CB 0.889 O: 9 5.067 1.631 0.212 0.494 0.750 0.250 N 1.215 7 residues pruned to eliminate duplicates P: 6 3.918 1.900 0.048 0.340 0.800 0.600 CB 1.308 Q: 6 5.968 1.801 0.810 0.498 0.800 0.600 CB 1.026 4 residues pruned to eliminate duplicates 7 0.942 1.685 -0.675 0.479 1.000 0.500 CB 0.717 ? R: 7 4.131 1.352 1.116 0.336 0.833 0.500 CB 0.846 6 1.275 1.489 0.273 0.292 0.800 0.400 CB 0.475 ? S: 9 16.767 2.149 0.450 0.878 1.000 0.750 CB 1.381 9 residues pruned to eliminate duplicates T: 8 2.314 1.578 0.001 0.231 0.857 0.286 CB 0.885 6 1.793 1.387 0.404 0.297 0.800 0.400 CB 0.646 ? U: 12 5.949 1.767 0.476 0.342 0.727 0.364 CB 1.123 V: 6 3.368 1.797 0.867 0.489 1.000 0.800 CB 0.454 W: 7 5.732 1.834 -0.092 0.524 1.000 0.667 CB 1.373 X: 7 2.897 1.760 0.571 0.428 0.500 0.500 CB 0.922 Y: 7 8.915 1.858 0.832 0.479 0.833 0.167 O 1.311 4 residues pruned to eliminate duplicates Z: 8 2.542 1.743 0.162 0.386 0.714 0.286 N 0.750 Z: 6 8.247 1.804 1.017 0.425 1.000 0.800 N 1.096 Z: 8 3.378 1.632 -0.011 0.462 0.857 0.429 CB 0.959 7 residues pruned to eliminate duplicates Z: 14 12.474 2.035 0.261 0.730 0.923 0.769 CB 1.187 14 residues pruned to eliminate duplicates Z: 10 6.776 1.649 0.390 0.493 0.778 0.333 N 1.275 Z: 6 2.278 1.404 -0.073 0.623 0.800 0.600 CB 0.871 6 residues pruned to eliminate duplicates Z: 6 2.593 1.316 0.062 0.396 1.000 0.800 CB 0.925 Z: 8 3.223 1.602 0.376 0.419 0.714 0.429 CB 0.842 8 residues pruned to eliminate duplicates Z: 6 2.907 1.585 -0.001 0.498 0.800 0.600 CB 1.029 6 1.953 1.469 0.180 0.403 0.600 0.600 CB 0.930 ? Z: 9 8.525 2.015 0.126 0.851 0.875 0.750 CB 1.124 9 residues pruned to eliminate duplicates Z: 8 3.092 1.704 0.370 0.460 1.000 0.571 CB 0.522 8 residues pruned to eliminate duplicates Z: 7 5.964 1.426 1.594 0.280 0.833 0.500 N 1.012 Z: 8 8.451 1.829 0.295 0.458 1.000 0.714 C 1.408 8 residues pruned to eliminate duplicates 7 1.233 1.288 0.478 0.303 0.667 0.333 CB 0.494 ? Z: 7 3.774 1.530 0.286 0.321 0.833 0.500 CB 1.144 Z: 6 5.931 1.545 0.525 0.562 1.000 0.800 CA 1.059 Z: 6 4.607 1.582 0.301 0.513 1.000 0.600 CB 0.989 Z: 7 4.192 1.643 0.015 0.404 0.833 0.667 N 1.362 Z: 6 7.260 1.715 0.462 0.667 0.800 0.600 O 1.387 5 residues pruned to eliminate duplicates Z: 6 2.228 1.421 0.569 0.456 0.600 0.400 CB 0.778 Z: 7 2.438 1.259 0.669 0.400 0.667 0.333 CB 0.790 Z: 8 7.810 1.621 0.229 0.619 1.000 0.429 O 1.325 Z: 7 4.547 1.669 0.288 0.434 0.833 0.667 CB 1.109 7 residues pruned to eliminate duplicates Z: 6 2.890 1.121 0.321 0.798 1.000 0.800 CA 0.672 6 1.957 1.285 0.358 0.414 0.600 0.400 N 0.915 ? Z: 6 4.187 1.510 0.351 0.496 0.800 0.600 N 1.151 Z: 7 3.366 1.421 0.084 0.496 1.000 0.667 CB 0.895 Z: 10 4.057 1.368 0.471 0.393 0.778 0.444 N 0.968 Z: 9 2.395 1.545 0.340 0.082 0.750 0.250 N 0.938 Z: 12 5.180 1.583 0.322 0.196 0.909 0.364 CB 1.180 Z: 7 9.882 1.859 0.569 0.494 1.000 0.500 C 1.390 Z: 8 4.351 1.685 -0.044 0.464 1.000 0.714 CB 1.058 8 residues pruned to eliminate duplicates Z: 8 5.213 1.615 0.919 0.294 0.714 0.429 CA 1.121 6 0.577 1.354 -0.185 0.224 0.800 0.200 CB 0.404 ? Z: 7 7.367 1.954 0.012 0.768 1.000 0.833 CB 1.199 7 residues pruned to eliminate duplicates Z: 6 4.794 1.488 0.367 0.776 0.800 0.800 CB 1.033 6 residues pruned to eliminate duplicates Z: 7 2.658 1.767 0.512 0.244 0.500 0.500 CB 1.092 7 residues pruned to eliminate duplicates 6 1.079 1.847 0.113 0.344 0.600 0.600 CB 0.464 ? Z: 7 3.147 1.304 0.266 0.530 0.833 0.500 CB 0.907 Z: 6 2.549 1.500 -0.048 0.520 0.800 0.400 N 0.977 Z: 6 4.647 1.516 0.277 0.601 1.000 1.000 CB 0.975 6 1.205 1.353 0.137 0.298 0.600 0.400 N 0.732 ? Z: 8 5.377 1.495 0.686 0.519 0.857 0.571 CB 0.923 Z: 6 3.181 1.686 0.179 0.308 0.800 0.400 CB 1.108 5 residues pruned to eliminate duplicates Z: 8 3.470 1.345 0.523 0.360 0.714 0.429 N 1.041 5 residues pruned to eliminate duplicates Z: 6 2.998 1.425 0.326 0.282 0.800 0.400 N 1.133 Z: 6 5.215 1.544 0.684 0.711 0.800 0.600 CB 0.926 Z: 6 3.024 1.758 0.316 0.295 0.600 0.400 CB 1.225 Z: 8 2.118 1.187 0.408 0.170 0.857 0.429 CB 0.834 Z: 7 5.322 2.017 0.293 0.638 0.833 0.500 CB 0.879 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.756 1.542 0.487 0.481 0.800 0.800 CA 1.182 Z: 7 4.530 1.333 0.407 0.596 1.000 0.500 CA 0.900 6 1.805 1.481 0.383 0.100 0.600 0.000 CB 1.095 ? Z: 6 2.535 1.171 0.470 0.516 0.800 0.600 N 0.811 Z: 6 6.424 2.011 0.050 0.596 0.800 0.000 CA 1.551 6 residues pruned to eliminate duplicates Z: 6 6.474 2.133 -0.186 0.569 1.000 0.400 CA 1.560 6 residues pruned to eliminate duplicates Z: 7 6.315 2.192 -0.068 0.440 1.000 0.167 CB 1.342 7 residues pruned to eliminate duplicates Z: 10 3.411 1.763 0.331 0.355 0.889 0.111 CB 0.638 Z: 7 9.799 1.742 0.548 0.702 1.000 0.667 CA 1.233 Z: 6 6.341 1.882 0.020 0.525 1.000 0.200 N 1.441 Z: 6 3.704 1.605 0.180 0.427 1.000 0.400 N 0.943 6 residues pruned to eliminate duplicates Z: 7 3.862 1.496 0.387 0.512 0.833 0.667 N 0.901 Z: 6 5.888 1.676 0.568 0.801 0.800 0.400 CB 0.963 Z: 8 13.676 2.125 1.056 0.576 0.857 0.714 N 1.283 6 residues pruned to eliminate duplicates Z: 7 12.817 2.206 1.189 0.443 0.667 0.500 N 1.723 7 residues pruned to eliminate duplicates Z: 10 9.665 1.757 0.329 0.495 1.000 0.667 CB 1.387 17 residues pruned to eliminate duplicates Z: 7 8.810 1.864 0.357 0.468 1.000 0.833 CA 1.469 9 residues pruned to eliminate duplicates Z: 6 12.909 2.123 0.263 0.858 1.000 1.000 CA 1.586 4 residues pruned to eliminate duplicates Z: 6 9.317 2.204 -0.190 0.776 1.000 1.000 CA 1.828 6 residues pruned to eliminate duplicates Z: 9 8.107 1.983 0.572 0.475 0.625 0.500 CA 1.508 9 residues pruned to eliminate duplicates Z: 10 14.078 2.015 0.382 0.585 1.000 0.778 CB 1.554 11 residues pruned to eliminate duplicates Z: 8 11.630 1.941 0.311 0.672 1.000 0.571 CA 1.474 8 residues pruned to eliminate duplicates Z: 12 11.727 1.843 0.443 0.596 1.000 0.545 N 1.213 12 residues pruned to eliminate duplicates Z: 8 9.586 1.941 0.127 0.574 1.000 0.714 CB 1.542 7 residues pruned to eliminate duplicates Z: 7 5.061 1.838 0.046 0.376 0.833 0.667 CB 1.473 7 residues pruned to eliminate duplicates Z: 6 8.373 2.104 0.106 0.473 1.000 0.800 N 1.655 6 residues pruned to eliminate duplicates Z: 12 8.463 1.789 0.408 0.384 0.909 0.545 CB 1.262 8 residues pruned to eliminate duplicates Z: 14 13.072 2.113 0.153 0.838 0.846 0.769 N 1.314 14 residues pruned to eliminate duplicates Z: 12 16.921 2.162 0.511 0.649 0.909 0.636 CB 1.495 12 residues pruned to eliminate duplicates Z: 11 18.969 2.354 0.466 0.603 0.900 0.500 CB 1.752 11 residues pruned to eliminate duplicates Z: 10 18.295 2.485 0.454 0.607 0.889 0.667 CB 1.715 10 residues pruned to eliminate duplicates Z: 11 13.545 2.297 0.320 0.585 0.900 0.300 N 1.447 11 residues pruned to eliminate duplicates Z: 11 18.799 2.261 0.767 0.540 0.900 0.400 N 1.591 11 residues pruned to eliminate duplicates Z: 8 9.854 2.494 0.429 0.639 0.857 0.429 N 1.070 8 residues pruned to eliminate duplicates Z: 11 16.378 2.348 0.699 0.692 0.800 0.500 N 1.361 11 residues pruned to eliminate duplicates Z: 13 24.355 2.192 0.932 0.715 0.917 0.583 N 1.491 12 residues pruned to eliminate duplicates Z: 10 21.983 2.331 0.829 0.833 1.000 0.889 N 1.289 10 residues pruned to eliminate duplicates Z: 15 17.409 2.121 0.435 0.735 1.000 0.643 N 1.238 15 residues pruned to eliminate duplicates Z: 15 20.161 2.179 0.508 0.712 0.929 0.571 N 1.457 15 residues pruned to eliminate duplicates Z: 9 12.843 2.114 0.662 0.827 1.000 0.750 N 0.974 9 residues pruned to eliminate duplicates Z: 10 8.139 2.032 0.560 0.338 0.778 0.333 N 1.313 10 residues pruned to eliminate duplicates Z: 7 10.424 2.224 0.555 0.643 0.833 0.500 N 1.292 7 residues pruned to eliminate duplicates Z: 7 14.621 2.213 0.303 0.824 1.000 0.667 N 1.564 7 residues pruned to eliminate duplicates Z: 7 8.430 2.095 0.069 0.825 1.000 0.500 N 1.159 7 residues pruned to eliminate duplicates Z: 6 14.525 2.398 0.199 0.844 1.000 0.800 CB 1.682 6 residues pruned to eliminate duplicates Z: 9 8.841 2.074 0.517 0.729 0.875 0.625 CB 0.924 Z: 7 9.326 1.825 0.678 0.741 1.000 0.500 CB 1.001 9 residues pruned to eliminate duplicates Z: 10 13.357 1.822 0.782 0.780 0.889 0.556 CB 1.205 6 residues pruned to eliminate duplicates Z: 8 3.634 1.957 0.563 0.820 0.857 0.714 CB 0.397 8 residues pruned to eliminate duplicates Z: 10 10.349 2.042 0.602 0.705 1.000 0.667 CB 0.875 10 residues pruned to eliminate duplicates Z: 9 6.326 2.044 0.931 0.795 1.000 0.500 CB 0.438 9 residues pruned to eliminate duplicates 6 1.786 1.638 0.927 0.374 0.600 0.400 CB 0.482 ? Z: 7 8.274 1.804 1.142 0.644 1.000 0.167 CB 0.764 7 residues pruned to eliminate duplicates Z: 6 6.007 1.923 0.077 0.567 0.800 0.600 N 1.518 5 residues pruned to eliminate duplicates 165 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 7 D: 10 E: 8 F: 12 G: 8 H: 7 I: 8 J: 7 K: 6 L: 7 M: 7 N: 10 O: 12 P: 16 Q: 7 R: 11 S: 9 CC for partial structure against native data = 11.06 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.542, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.628, Connect. = 0.674 for dens.mod. cycle 2 = 0.300, Contrast = 0.650, Connect. = 0.702 for dens.mod. cycle 3 = 0.300, Contrast = 0.637, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.628, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.621, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.616, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.612, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.608, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2997 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 552 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 13.642 1.990 0.441 0.763 0.917 0.583 CB 1.186 B: 7 8.143 2.028 0.624 0.853 0.667 0.667 CB 1.119 7 residues pruned to eliminate duplicates C: 7 9.315 1.715 0.533 0.712 1.000 0.500 CB 1.194 D: 7 10.136 2.375 -0.004 0.766 1.000 0.833 CB 1.381 E: 7 9.591 1.967 0.225 0.753 1.000 0.667 CB 1.298 F: 11 7.110 1.801 0.164 0.602 0.800 0.600 CB 1.216 G: 9 10.210 2.208 0.086 0.512 0.875 0.500 CB 1.699 H: 9 5.694 1.891 0.678 0.182 0.750 0.375 N 1.241 I: 11 13.321 2.192 0.348 0.875 0.900 0.700 CB 1.153 J: 8 7.427 1.978 0.534 0.442 0.714 0.429 CB 1.375 7 1.716 1.566 -0.249 0.248 0.667 0.500 N 1.195 ? K: 7 7.807 1.838 0.618 0.864 1.000 0.833 CB 0.786 L: 6 6.921 1.437 0.682 0.743 1.000 0.800 N 1.030 M: 6 4.744 2.249 -0.073 0.731 0.800 0.800 CB 1.034 5 residues pruned to eliminate duplicates N: 8 7.298 1.869 0.164 0.651 1.000 0.714 CA 1.102 7 residues pruned to eliminate duplicates O: 12 12.635 2.008 0.559 0.793 0.818 0.545 CB 1.150 12 residues pruned to eliminate duplicates P: 8 2.583 1.700 0.177 0.482 0.857 0.714 CB 0.580 6 residues pruned to eliminate duplicates Q: 8 4.245 1.366 1.108 0.344 0.714 0.286 CB 0.924 R: 7 3.677 1.559 0.851 0.482 0.833 0.500 CB 0.636 S: 7 5.190 2.019 0.432 0.328 0.667 0.333 N 1.327 T: 6 8.158 2.247 -0.133 0.784 1.000 0.800 CB 1.459 U: 6 10.077 1.620 1.301 0.674 0.800 0.400 CB 1.287 V: 14 13.234 2.102 0.389 0.708 0.923 0.615 CB 1.127 14 residues pruned to eliminate duplicates W: 12 16.444 2.181 0.541 0.818 0.909 0.818 N 1.231 12 residues pruned to eliminate duplicates X: 7 2.522 1.589 -0.222 0.458 1.000 0.667 CB 0.870 Y: 7 5.183 1.888 0.129 0.725 0.667 0.667 N 1.216 7 residues pruned to eliminate duplicates Z: 6 3.404 1.700 0.909 0.276 0.800 0.600 N 0.756 Z: 8 4.548 1.851 0.663 0.217 0.571 0.286 CB 1.363 Z: 7 5.073 1.728 0.204 0.346 1.000 0.500 CB 1.177 Z: 6 5.739 2.007 0.313 0.541 0.800 0.800 CB 1.169 Z: 11 7.151 1.880 0.775 0.373 0.800 0.600 CB 0.970 8 residues pruned to eliminate duplicates Z: 10 5.345 1.662 0.326 0.441 0.667 0.556 CB 1.289 Z: 11 9.796 2.062 0.161 0.723 0.900 0.700 CB 1.175 11 residues pruned to eliminate duplicates Z: 8 5.387 1.977 0.135 0.582 0.857 0.286 CB 0.978 6 residues pruned to eliminate duplicates Z: 10 3.276 1.725 0.087 0.363 0.778 0.333 CB 0.868 Z: 9 9.505 2.217 0.344 0.662 0.750 0.500 N 1.294 9 residues pruned to eliminate duplicates Z: 11 5.396 2.110 0.335 0.420 0.700 0.600 CB 0.941 11 residues pruned to eliminate duplicates Z: 7 6.887 1.747 0.341 0.410 0.833 0.500 CB 1.582 7 residues pruned to eliminate duplicates Z: 6 7.869 2.082 -0.020 0.879 1.000 1.000 CB 1.250 Z: 6 5.097 1.416 0.490 0.870 1.000 0.800 N 0.789 Z: 8 2.911 1.266 0.490 0.315 0.857 0.286 CB 0.835 Z: 10 2.536 1.589 0.084 0.181 0.778 0.222 N 0.927 Z: 6 4.435 1.649 0.637 0.456 0.800 0.400 N 0.961 Z: 6 4.039 1.454 0.089 0.813 1.000 0.800 N 0.869 6 residues pruned to eliminate duplicates Z: 6 2.122 1.337 0.459 0.341 0.600 0.400 CB 0.964 Z: 7 5.086 1.636 0.492 0.544 0.833 0.333 CB 0.978 Z: 8 6.309 1.790 0.316 0.655 0.857 0.714 CB 1.022 Z: 7 3.085 1.670 0.267 0.373 0.667 0.500 N 1.023 Z: 12 8.373 1.463 0.784 0.406 0.909 0.273 N 1.174 Z: 9 3.010 1.564 0.076 0.379 0.625 0.625 CB 1.151 Z: 9 6.470 1.809 0.481 0.582 0.750 0.625 CB 1.052 Z: 8 3.291 1.476 1.039 0.214 0.714 0.286 CB 0.810 Z: 6 2.086 1.646 0.438 0.389 0.400 0.400 CB 1.109 Z: 7 5.581 1.690 0.638 0.305 0.833 0.333 CB 1.226 Z: 9 5.988 1.671 0.170 0.491 0.875 0.500 CB 1.249 8 residues pruned to eliminate duplicates Z: 6 2.803 1.276 0.289 0.543 0.800 0.600 CB 0.914 Z: 8 4.649 2.053 -0.150 0.339 0.857 0.286 CB 1.401 8 residues pruned to eliminate duplicates Z: 11 3.066 1.436 0.171 0.262 0.900 0.700 CB 0.841 4 residues pruned to eliminate duplicates Z: 8 3.148 2.046 0.479 0.214 0.714 0.571 CB 0.771 Z: 7 4.288 1.555 0.661 0.267 0.667 0.667 CB 1.325 6 1.627 1.500 0.028 0.484 1.000 0.400 CB 0.480 ? Z: 6 2.538 1.469 0.373 0.299 0.800 0.800 CB 0.880 Z: 9 7.395 1.727 0.491 0.396 0.750 0.375 N 1.511 Z: 6 2.826 1.230 0.468 0.303 0.800 0.600 N 1.089 Z: 10 12.038 1.951 0.452 0.582 0.889 0.667 CB 1.472 10 residues pruned to eliminate duplicates Z: 7 2.035 1.520 -0.160 0.342 0.667 0.500 CB 1.158 Z: 7 2.179 1.630 0.226 0.352 0.667 0.500 CB 0.783 Z: 12 4.266 1.555 0.504 0.328 0.818 0.273 N 0.811 Z: 7 2.923 1.729 -0.016 0.395 0.833 0.333 CB 0.940 Z: 10 4.668 1.745 0.304 0.297 0.667 0.444 CB 1.287 10 residues pruned to eliminate duplicates Z: 8 6.355 2.036 -0.204 0.586 1.000 0.571 CB 1.364 7 1.867 1.297 0.550 0.250 0.500 0.333 CB 1.011 ? Z: 6 5.120 1.534 0.250 0.381 1.000 0.400 N 1.356 6 1.232 1.554 0.119 0.328 0.600 0.400 N 0.638 ? 8 1.851 1.497 -0.122 0.215 0.857 0.429 CB 0.868 ? Z: 7 2.399 1.793 0.347 0.567 0.667 0.500 CB 0.570 Z: 6 2.082 1.069 0.471 0.776 0.800 0.800 O 0.580 Z: 6 6.371 1.763 0.813 0.496 0.800 0.600 C 1.119 Z: 6 2.829 1.197 0.297 0.472 1.000 0.800 N 0.838 Z: 6 2.716 1.561 0.151 0.344 0.600 0.400 O 1.335 6 residues pruned to eliminate duplicates Z: 6 3.365 2.180 -0.167 0.562 0.800 0.600 CB 0.976 6 residues pruned to eliminate duplicates Z: 6 2.573 1.693 0.700 0.154 0.600 0.400 N 1.018 Z: 9 2.762 1.298 0.717 0.243 0.625 0.375 N 0.944 Z: 9 11.845 2.097 0.600 0.530 1.000 0.500 CB 1.212 9 residues pruned to eliminate duplicates Z: 9 4.861 1.713 0.763 0.187 0.750 0.500 N 1.104 7 residues pruned to eliminate duplicates Z: 6 2.351 1.472 0.833 0.208 0.600 0.200 N 0.918 7 1.712 1.320 0.236 0.216 0.833 0.333 O 0.718 ? Z: 10 4.209 1.650 0.757 0.249 0.667 0.333 CB 0.969 Z: 6 3.057 1.575 0.155 0.716 0.800 0.800 CB 0.773 Z: 8 2.406 1.203 0.195 0.246 1.000 0.714 C 0.848 Z: 6 2.622 1.627 0.522 0.230 0.800 0.600 CB 0.810 6 residues pruned to eliminate duplicates Z: 6 2.513 1.602 0.149 0.299 0.600 0.600 CB 1.273 6 residues pruned to eliminate duplicates Z: 7 4.411 1.656 0.034 0.592 1.000 0.667 CB 0.963 8 residues pruned to eliminate duplicates 7 1.724 1.198 0.283 0.314 0.833 0.333 N 0.676 ? Using tripeptides from previous cycle as seeds Z: 7 6.372 1.908 0.194 0.394 0.833 0.500 CB 1.533 Z: 6 5.362 1.725 0.365 0.388 0.800 0.400 N 1.433 6 residues pruned to eliminate duplicates Z: 8 4.215 1.640 0.209 0.266 0.857 0.286 CB 1.224 6 residues pruned to eliminate duplicates Z: 8 6.411 1.495 0.420 0.720 0.857 0.714 CB 1.091 Z: 7 3.840 1.530 -0.105 0.786 0.833 0.667 N 1.068 7 residues pruned to eliminate duplicates Z: 8 5.654 1.522 0.263 0.665 0.857 0.571 N 1.113 7 residues pruned to eliminate duplicates 6 1.873 1.271 0.564 0.273 0.800 0.800 N 0.682 ? Z: 6 4.465 1.514 0.251 0.420 1.000 1.000 O 1.147 6 residues pruned to eliminate duplicates Z: 8 8.056 1.937 0.347 0.529 0.714 0.714 CB 1.589 8 residues pruned to eliminate duplicates Z: 8 7.251 1.898 0.387 0.535 0.857 0.714 CB 1.174 8 residues pruned to eliminate duplicates Z: 7 3.985 1.793 0.111 0.220 0.833 0.500 CA 1.361 10 residues pruned to eliminate duplicates Z: 8 6.501 1.504 0.273 0.681 1.000 0.714 CA 1.087 Z: 8 6.454 1.465 0.715 0.453 1.000 0.143 CB 1.019 8 residues pruned to eliminate duplicates Z: 6 4.214 1.618 0.409 0.630 1.000 0.600 CB 0.732 6 residues pruned to eliminate duplicates Z: 6 4.068 1.551 0.305 0.723 1.000 0.400 CB 0.735 6 residues pruned to eliminate duplicates Z: 9 3.917 1.931 0.057 0.265 0.625 0.250 O 1.419 Z: 7 8.220 1.946 0.038 0.680 1.000 0.333 O 1.409 9 residues pruned to eliminate duplicates Z: 6 7.528 2.122 -0.081 0.572 1.000 0.200 O 1.610 7 residues pruned to eliminate duplicates Z: 8 6.020 1.673 0.194 0.582 0.857 0.429 CB 1.228 8 residues pruned to eliminate duplicates Z: 8 5.866 1.852 0.360 0.511 0.714 0.286 CB 1.219 Z: 6 4.546 1.490 -0.018 0.538 1.000 0.800 N 1.338 Z: 6 5.366 2.045 -0.236 0.543 1.000 0.400 CB 1.473 Z: 6 5.926 1.638 0.684 0.744 1.000 1.000 CA 0.772 Z: 8 14.098 2.208 0.885 0.601 0.857 0.714 N 1.357 6 residues pruned to eliminate duplicates Z: 8 14.940 2.176 1.058 0.549 0.857 0.714 N 1.403 8 residues pruned to eliminate duplicates Z: 9 13.759 2.158 0.237 0.685 0.875 0.750 CB 1.757 8 residues pruned to eliminate duplicates Z: 7 11.191 1.983 0.284 0.668 1.000 0.500 CA 1.536 7 residues pruned to eliminate duplicates Z: 12 13.786 2.152 0.263 0.504 1.000 0.545 N 1.523 17 residues pruned to eliminate duplicates Z: 7 10.967 1.948 0.167 0.831 1.000 0.667 CA 1.479 7 residues pruned to eliminate duplicates Z: 12 13.968 2.147 0.198 0.576 0.909 0.545 CB 1.673 17 residues pruned to eliminate duplicates Z: 9 10.652 2.055 0.437 0.553 0.750 0.750 CA 1.615 9 residues pruned to eliminate duplicates Z: 13 11.620 2.074 0.262 0.489 0.833 0.583 CB 1.555 13 residues pruned to eliminate duplicates Z: 13 10.678 1.984 0.306 0.473 0.917 0.417 N 1.335 13 residues pruned to eliminate duplicates Z: 6 3.502 1.428 0.573 0.265 0.800 0.200 O 1.138 4 residues pruned to eliminate duplicates Z: 7 5.749 2.051 0.287 0.489 0.833 0.167 CB 1.079 7 residues pruned to eliminate duplicates Z: 14 9.543 1.872 0.278 0.353 0.923 0.462 CB 1.406 11 residues pruned to eliminate duplicates Z: 7 9.703 1.915 0.339 0.553 1.000 0.667 CB 1.468 9 residues pruned to eliminate duplicates Z: 8 8.337 1.922 0.453 0.513 0.857 0.429 CB 1.299 8 residues pruned to eliminate duplicates Z: 10 11.352 2.102 0.234 0.459 1.000 0.444 N 1.521 8 residues pruned to eliminate duplicates Z: 6 3.318 1.468 0.668 0.294 0.800 0.400 CB 0.954 6 residues pruned to eliminate duplicates Z: 13 22.822 2.172 0.688 0.883 0.917 0.917 N 1.418 15 residues pruned to eliminate duplicates Z: 14 22.275 2.171 0.516 0.770 0.923 0.769 N 1.602 13 residues pruned to eliminate duplicates Z: 11 24.557 2.274 0.764 0.796 1.000 0.800 CB 1.494 12 residues pruned to eliminate duplicates Z: 11 16.710 2.260 0.220 0.763 0.900 0.600 CB 1.686 11 residues pruned to eliminate duplicates Z: 11 14.919 2.402 0.472 0.562 0.800 0.600 CB 1.571 11 residues pruned to eliminate duplicates Z: 10 15.803 2.455 0.166 0.570 0.889 0.333 CB 1.934 10 residues pruned to eliminate duplicates Z: 11 12.753 2.391 0.276 0.502 0.800 0.400 CB 1.650 11 residues pruned to eliminate duplicates Z: 11 12.139 2.363 0.435 0.485 0.800 0.500 CB 1.436 11 residues pruned to eliminate duplicates Z: 16 19.536 2.127 0.516 0.652 0.933 0.533 N 1.455 16 residues pruned to eliminate duplicates Z: 13 22.407 2.290 0.546 0.794 1.000 0.583 CB 1.412 12 residues pruned to eliminate duplicates Z: 14 19.334 2.210 0.374 0.770 0.923 0.615 CB 1.506 14 residues pruned to eliminate duplicates Z: 13 20.572 2.254 0.623 0.728 0.917 0.583 CB 1.442 13 residues pruned to eliminate duplicates Z: 16 14.935 2.146 0.415 0.619 0.800 0.600 CB 1.420 16 residues pruned to eliminate duplicates Z: 15 14.257 2.081 0.510 0.569 0.786 0.571 N 1.444 15 residues pruned to eliminate duplicates Z: 7 12.262 2.207 0.608 0.536 1.000 0.167 CB 1.362 7 residues pruned to eliminate duplicates Z: 7 17.739 2.264 0.535 0.771 1.000 0.500 CB 1.640 7 residues pruned to eliminate duplicates Z: 6 14.750 2.335 0.573 0.759 0.800 0.600 N 1.783 6 residues pruned to eliminate duplicates Z: 9 10.058 2.081 0.834 0.633 0.875 0.500 CB 0.940 Z: 9 9.817 2.138 0.543 0.766 0.750 0.375 CB 1.108 9 residues pruned to eliminate duplicates Z: 6 7.953 2.287 0.853 0.732 0.800 0.200 CB 0.852 7 residues pruned to eliminate duplicates Z: 7 7.507 2.220 0.913 0.779 0.833 0.667 CB 0.677 6 residues pruned to eliminate duplicates Z: 8 11.079 2.028 0.463 0.841 1.000 0.857 CB 1.053 8 residues pruned to eliminate duplicates Z: 9 11.161 1.951 1.143 0.782 0.875 0.750 CB 0.842 8 residues pruned to eliminate duplicates Z: 6 4.427 1.729 0.193 0.713 1.000 0.600 CB 0.791 5 residues pruned to eliminate duplicates Z: 9 11.328 2.045 0.917 0.801 1.000 0.750 CB 0.785 9 residues pruned to eliminate duplicates Z: 12 9.791 2.105 0.322 0.509 0.909 0.455 CB 1.157 8 residues pruned to eliminate duplicates Z: 9 6.763 1.579 0.444 0.563 0.875 0.875 CB 1.128 9 residues pruned to eliminate duplicates Z: 8 6.437 2.136 0.139 0.604 0.714 0.714 CB 1.268 8 residues pruned to eliminate duplicates Z: 13 6.773 1.972 0.393 0.412 0.833 0.583 CB 0.936 10 residues pruned to eliminate duplicates 186 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 6 E: 9 F: 6 G: 6 H: 9 I: 6 J: 9 K: 9 L: 9 M: 7 N: 8 O: 6 P: 6 Q: 8 R: 11 S: 14 T: 14 U: 7 V: 11 W: 6 CC for partial structure against native data = 11.21 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.553, Connect. = 0.638 for dens.mod. cycle 1 = 0.300, Contrast = 0.640, Connect. = 0.671 for dens.mod. cycle 2 = 0.300, Contrast = 0.656, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.640, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.630, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.623, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.617, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.613, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3006 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 553 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.285 1.680 0.648 0.864 1.000 1.000 CB 0.896 B: 12 18.532 2.389 0.318 0.788 0.909 0.545 CB 1.515 C: 7 12.451 2.114 0.542 0.745 0.833 0.500 CB 1.504 D: 7 11.098 2.198 0.134 0.761 1.000 1.000 CB 1.442 E: 6 2.894 1.948 -0.313 0.732 0.800 0.800 CB 0.982 F: 11 14.019 2.217 0.271 0.747 1.000 0.600 CB 1.262 11 residues pruned to eliminate duplicates G: 12 20.760 2.171 0.334 0.869 1.000 0.818 N 1.578 12 residues pruned to eliminate duplicates H: 8 3.602 1.752 1.257 0.200 0.714 0.571 N 0.688 I: 15 16.442 2.090 0.440 0.746 0.857 0.643 CB 1.367 13 residues pruned to eliminate duplicates J: 11 7.129 1.967 -0.002 0.321 1.000 0.500 CB 1.399 K: 8 3.288 1.929 0.193 0.440 0.857 0.571 CB 0.670 6 residues pruned to eliminate duplicates L: 6 2.449 1.447 0.444 0.276 0.600 0.200 CB 1.126 M: 9 6.637 2.029 -0.084 0.795 0.875 0.625 O 1.115 N: 6 3.003 1.779 0.147 0.378 0.600 0.400 CB 1.249 O: 6 10.142 2.015 0.196 0.727 1.000 0.800 CA 1.533 P: 7 2.336 1.502 -0.246 0.454 1.000 0.833 CB 0.882 Q: 6 4.005 1.478 1.061 0.297 0.600 0.400 CA 1.229 R: 8 8.822 1.947 0.108 0.737 1.000 0.714 CB 1.249 6 residues pruned to eliminate duplicates S: 10 8.722 2.119 0.309 0.758 0.889 0.444 CB 0.938 6 residues pruned to eliminate duplicates T: 10 7.353 1.657 0.442 0.437 0.889 0.556 CB 1.231 U: 6 2.096 1.374 0.541 0.698 1.000 0.800 CB 0.369 V: 6 6.893 1.909 0.846 0.328 0.800 0.200 CB 1.321 W: 7 6.115 1.754 0.240 0.680 0.833 0.667 CB 1.168 X: 6 9.562 1.738 0.658 0.877 1.000 1.000 CB 1.078 Y: 6 5.003 1.891 0.396 0.313 0.800 0.200 CB 1.304 5 residues pruned to eliminate duplicates Z: 6 2.377 1.437 0.815 0.730 0.800 0.600 N 0.414 Z: 6 6.996 1.718 0.675 0.469 1.000 0.400 N 1.122 Z: 8 8.859 1.926 0.264 0.530 0.857 0.571 CB 1.558 8 residues pruned to eliminate duplicates Z: 10 9.329 2.219 0.386 0.268 0.889 0.556 CB 1.481 9 residues pruned to eliminate duplicates Z: 8 5.038 1.807 0.326 0.407 0.857 0.571 CB 1.022 Z: 6 6.352 1.294 1.006 0.613 1.000 0.200 CA 0.984 Z: 6 6.470 2.046 0.599 0.609 0.800 0.400 CB 0.997 6 residues pruned to eliminate duplicates Z: 14 20.370 2.176 0.677 0.769 0.846 0.615 CB 1.442 15 residues pruned to eliminate duplicates Z: 6 6.283 1.778 0.423 0.511 0.800 0.600 CB 1.372 Z: 8 5.223 1.879 0.282 0.514 0.714 0.571 CB 1.132 6 residues pruned to eliminate duplicates Z: 13 11.700 2.230 0.471 0.800 0.750 0.667 CB 1.056 13 residues pruned to eliminate duplicates Z: 9 2.878 1.345 0.356 0.322 0.625 0.375 CB 1.086 Z: 6 5.034 2.018 0.780 0.707 0.400 0.400 CB 1.299 6 residues pruned to eliminate duplicates Z: 10 7.435 1.888 0.337 0.446 0.778 0.444 N 1.335 Z: 9 3.916 1.559 -0.031 0.396 1.000 0.625 CB 1.023 Z: 8 7.525 1.570 0.354 0.871 1.000 1.000 CB 0.976 Z: 6 2.453 1.382 -0.035 0.457 0.800 0.200 CA 1.075 Z: 7 9.390 1.635 0.450 0.574 1.000 0.667 CA 1.506 8 residues pruned to eliminate duplicates Z: 7 4.939 1.761 0.148 0.337 1.000 0.500 CB 1.193 Z: 6 2.602 1.502 0.422 0.291 0.600 0.600 CB 1.148 6 residues pruned to eliminate duplicates Z: 7 5.356 1.785 -0.121 0.790 1.000 0.500 CB 1.080 7 residues pruned to eliminate duplicates Z: 9 4.617 1.639 0.215 0.387 0.875 0.500 CB 1.057 8 residues pruned to eliminate duplicates Z: 8 6.807 1.878 0.198 0.381 0.857 0.429 CB 1.514 8 residues pruned to eliminate duplicates Z: 8 2.681 1.633 0.373 0.369 0.714 0.571 CB 0.728 Z: 6 7.385 2.021 0.273 0.622 1.000 0.800 CB 1.144 7 residues pruned to eliminate duplicates Z: 6 5.796 2.075 -0.112 0.807 0.800 0.800 N 1.345 6 residues pruned to eliminate duplicates Z: 11 9.418 1.980 0.585 0.306 0.800 0.400 CB 1.472 6 residues pruned to eliminate duplicates Z: 6 2.733 1.630 0.032 0.477 0.800 0.600 CB 0.929 Z: 7 4.238 1.631 0.233 0.385 0.833 0.833 CB 1.166 Z: 9 5.983 1.462 0.466 0.588 0.875 0.375 CB 1.037 Z: 6 2.831 1.248 0.681 0.486 0.600 0.400 CB 1.020 Z: 12 5.316 1.772 0.637 0.198 0.818 0.364 CB 0.968 Z: 8 2.710 1.648 0.345 0.209 0.714 0.286 CB 0.912 Z: 6 7.530 1.915 0.067 0.713 1.000 0.800 N 1.358 9 residues pruned to eliminate duplicates Z: 8 2.378 1.688 0.268 0.278 0.429 0.429 N 1.259 8 residues pruned to eliminate duplicates Z: 6 2.681 1.625 0.267 0.405 0.800 0.400 N 0.804 Z: 10 4.503 1.459 0.110 0.605 0.889 0.556 CB 0.943 Z: 9 4.708 1.672 0.241 0.487 0.750 0.625 CA 1.084 Z: 7 2.992 1.480 0.408 0.396 0.833 0.500 CB 0.785 Z: 7 5.525 1.814 0.155 0.856 1.000 0.833 CB 0.794 Z: 7 3.410 1.586 0.703 0.226 0.833 0.333 CB 0.852 Z: 8 2.839 1.351 0.230 0.327 0.857 0.714 CB 0.910 Z: 9 10.276 1.902 0.520 0.614 0.875 0.625 N 1.290 6 residues pruned to eliminate duplicates 6 0.263 1.553 -0.061 0.634 1.000 0.600 CB 0.071 ? Z: 12 5.485 1.927 0.832 0.277 0.727 0.273 CB 0.828 Z: 10 5.797 1.683 0.508 0.337 0.778 0.556 CB 1.169 Z: 7 14.568 2.122 0.667 0.705 1.000 0.833 CB 1.396 10 residues pruned to eliminate duplicates Z: 7 3.777 1.383 0.379 0.318 0.833 0.500 CA 1.185 Z: 6 2.721 1.280 0.750 0.142 0.800 0.200 C 1.057 Z: 6 2.050 1.377 0.210 0.292 0.800 0.800 CB 0.868 Z: 6 3.634 1.719 -0.087 0.412 0.800 0.400 CB 1.420 Z: 7 2.126 1.351 1.015 0.404 0.833 0.833 N 0.423 Z: 6 2.955 1.345 0.650 0.367 0.800 0.600 CB 0.859 6 1.137 1.094 0.439 0.400 0.400 0.400 O 0.896 ? Z: 6 2.103 1.355 0.191 0.270 0.800 0.400 C 0.946 Z: 6 3.974 1.374 0.594 0.471 1.000 0.200 CB 0.836 Z: 6 2.651 1.245 0.490 0.291 1.000 0.600 O 0.808 Z: 6 2.588 1.194 0.213 0.684 1.000 0.600 CB 0.675 7 1.042 1.655 -0.043 0.085 0.500 0.500 N 0.918 ? Z: 7 4.975 1.279 0.637 0.580 0.833 0.333 N 1.078 Using tripeptides from previous cycle as seeds Z: 6 7.783 2.240 -0.041 0.796 1.000 0.800 CA 1.250 6 residues pruned to eliminate duplicates Z: 8 6.726 1.864 -0.053 0.594 1.000 0.571 CA 1.317 8 residues pruned to eliminate duplicates Z: 7 6.476 2.131 0.135 0.628 0.833 0.500 CB 1.162 Z: 7 3.692 1.499 0.288 0.274 0.833 0.333 CB 1.211 5 residues pruned to eliminate duplicates Z: 7 6.108 1.715 0.210 0.364 1.000 0.500 CB 1.390 7 residues pruned to eliminate duplicates Z: 9 4.381 1.695 0.258 0.357 0.750 0.625 CB 1.129 9 residues pruned to eliminate duplicates Z: 9 4.789 1.692 0.174 0.360 1.000 0.500 CB 0.991 9 residues pruned to eliminate duplicates Z: 8 5.933 1.311 0.512 0.624 1.000 1.000 CB 1.006 6 residues pruned to eliminate duplicates Z: 6 2.550 1.370 0.395 0.222 0.800 0.600 N 1.034 Z: 11 6.778 1.591 0.108 0.674 0.900 0.800 CB 1.151 8 residues pruned to eliminate duplicates Z: 11 5.929 1.453 0.232 0.674 0.800 0.600 N 1.115 11 residues pruned to eliminate duplicates Z: 10 6.533 1.672 0.203 0.579 0.778 0.444 CB 1.290 10 residues pruned to eliminate duplicates Z: 8 4.734 1.756 -0.039 0.691 0.714 0.571 CB 1.247 8 residues pruned to eliminate duplicates Z: 10 5.858 1.663 -0.107 0.650 0.889 0.667 CB 1.286 10 residues pruned to eliminate duplicates Z: 9 3.795 1.775 0.029 0.291 0.750 0.250 N 1.237 9 residues pruned to eliminate duplicates Z: 10 4.050 1.735 0.036 0.368 0.778 0.222 N 1.112 10 residues pruned to eliminate duplicates Z: 7 4.357 1.767 0.086 0.532 0.833 0.667 N 1.078 7 residues pruned to eliminate duplicates Z: 6 5.313 1.769 0.358 0.618 1.000 0.800 CB 0.885 7 residues pruned to eliminate duplicates Z: 6 4.166 1.533 0.466 0.266 0.800 0.000 N 1.354 6 residues pruned to eliminate duplicates Z: 6 6.799 1.701 0.652 0.453 0.800 0.400 CB 1.419 6 residues pruned to eliminate duplicates Z: 9 6.177 1.421 0.259 0.674 0.875 0.750 N 1.188 Z: 8 5.848 1.419 0.431 0.543 1.000 0.429 CA 1.044 8 residues pruned to eliminate duplicates Z: 8 5.761 1.822 0.301 0.358 0.714 0.000 CA 1.497 Z: 7 2.477 1.777 -0.283 0.494 0.667 0.167 O 1.198 7 residues pruned to eliminate duplicates Z: 7 5.607 1.929 -0.011 0.372 1.000 0.333 O 1.377 7 residues pruned to eliminate duplicates Z: 7 4.693 1.742 -0.034 0.526 1.000 0.500 N 1.109 5 residues pruned to eliminate duplicates Z: 6 12.625 1.932 1.046 0.679 1.000 0.800 CA 1.211 7 residues pruned to eliminate duplicates Z: 8 15.882 2.185 0.886 0.572 0.857 0.714 CA 1.586 5 residues pruned to eliminate duplicates Z: 10 12.702 1.925 1.056 0.551 0.889 0.778 N 1.145 10 residues pruned to eliminate duplicates Z: 8 12.267 2.311 0.934 0.499 0.714 0.714 N 1.455 14 residues pruned to eliminate duplicates Z: 9 7.194 1.850 0.289 0.527 0.750 0.500 CB 1.385 Z: 9 13.121 1.939 0.347 0.621 1.000 0.625 CA 1.584 15 residues pruned to eliminate duplicates Z: 8 9.744 1.988 0.267 0.759 1.000 0.714 CA 1.162 8 residues pruned to eliminate duplicates Z: 13 12.145 2.072 0.126 0.450 1.000 0.583 CB 1.582 11 residues pruned to eliminate duplicates Z: 8 12.551 1.826 0.410 0.774 1.000 0.714 N 1.448 8 residues pruned to eliminate duplicates Z: 13 11.433 1.875 0.263 0.445 1.000 0.667 N 1.475 10 residues pruned to eliminate duplicates Z: 8 14.131 2.186 0.373 0.655 1.000 0.714 CA 1.541 13 residues pruned to eliminate duplicates Z: 7 4.333 1.950 -0.052 0.432 1.000 0.333 CB 1.026 7 residues pruned to eliminate duplicates Z: 13 7.049 1.927 0.011 0.279 0.833 0.250 N 1.608 10 residues pruned to eliminate duplicates Z: 6 7.379 1.910 0.300 0.472 1.000 0.800 N 1.368 6 residues pruned to eliminate duplicates Z: 12 7.413 1.930 0.060 0.367 0.909 0.545 CB 1.387 12 residues pruned to eliminate duplicates Z: 7 3.280 1.479 0.243 0.201 0.833 0.167 O 1.248 7 residues pruned to eliminate duplicates Z: 14 20.874 2.218 0.560 0.784 0.923 0.692 CB 1.411 24 residues pruned to eliminate duplicates Z: 9 14.332 2.352 0.227 0.841 0.875 0.875 N 1.497 9 residues pruned to eliminate duplicates Z: 11 12.894 2.267 0.305 0.715 0.900 0.500 N 1.260 11 residues pruned to eliminate duplicates Z: 9 9.814 2.339 0.468 0.607 0.750 0.625 CB 1.217 9 residues pruned to eliminate duplicates Z: 13 25.130 2.235 0.536 0.791 1.000 0.417 CB 1.637 12 residues pruned to eliminate duplicates Z: 13 24.219 2.339 0.478 0.754 1.000 0.667 CB 1.613 13 residues pruned to eliminate duplicates Z: 10 19.032 2.367 0.618 0.622 0.889 0.444 CB 1.661 10 residues pruned to eliminate duplicates Z: 12 23.185 2.240 0.779 0.706 1.000 0.545 CB 1.455 12 residues pruned to eliminate duplicates Z: 14 23.639 2.227 0.681 0.725 1.000 0.615 CB 1.429 13 residues pruned to eliminate duplicates Z: 11 16.997 2.220 0.566 0.768 0.900 0.500 CB 1.355 11 residues pruned to eliminate duplicates Z: 12 20.427 2.271 0.512 0.689 1.000 0.636 CB 1.509 12 residues pruned to eliminate duplicates Z: 13 17.574 2.192 0.602 0.733 0.833 0.500 CB 1.406 13 residues pruned to eliminate duplicates Z: 6 8.235 2.442 0.239 0.614 0.600 0.400 CB 1.820 6 residues pruned to eliminate duplicates Z: 7 10.390 2.166 0.363 0.773 0.833 0.667 N 1.355 7 residues pruned to eliminate duplicates Z: 6 11.961 2.175 0.369 0.599 1.000 0.800 CA 1.635 8 residues pruned to eliminate duplicates Z: 8 5.644 1.931 1.220 0.615 0.857 0.571 CB 0.521 Z: 7 9.521 1.982 0.801 0.763 0.833 0.833 CB 1.034 8 residues pruned to eliminate duplicates 180 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 8 D: 7 E: 6 F: 6 G: 11 H: 6 I: 11 J: 8 K: 8 L: 9 M: 8 N: 9 O: 9 P: 11 Q: 15 R: 15 S: 7 T: 11 CC for partial structure against native data = 11.17 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.529, Connect. = 0.635 for dens.mod. cycle 1 = 0.300, Contrast = 0.618, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.640, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.627, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.619, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.612, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.604, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.601, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.598, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3019 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 556 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 12.131 2.180 0.308 0.762 1.000 0.667 CB 1.123 B: 12 10.184 2.108 0.191 0.606 1.000 0.455 CB 1.106 C: 7 8.354 1.863 0.352 0.831 1.000 1.000 N 1.018 D: 6 3.466 2.194 -0.072 0.480 0.800 0.800 CB 0.972 4 residues pruned to eliminate duplicates E: 7 3.835 1.524 0.823 0.253 0.667 0.333 CB 1.122 F: 7 11.580 1.926 0.336 0.823 1.000 0.500 N 1.389 G: 6 9.206 1.962 0.257 0.596 1.000 0.400 CB 1.523 H: 10 4.959 1.807 0.314 0.457 0.667 0.333 CB 1.091 I: 8 4.425 1.693 1.020 0.323 0.571 0.429 CB 1.040 J: 9 9.979 2.109 0.149 0.684 0.875 0.625 CB 1.406 9 residues pruned to eliminate duplicates K: 6 2.723 1.529 0.397 0.338 0.800 0.400 CB 0.850 L: 6 3.295 2.061 -0.140 0.740 0.800 0.600 CB 0.837 6 residues pruned to eliminate duplicates M: 6 7.592 2.222 0.432 0.370 0.800 0.400 CB 1.533 N: 13 7.823 1.925 0.121 0.383 0.917 0.500 CB 1.293 O: 6 4.811 1.940 -0.050 0.476 0.800 0.600 CA 1.496 P: 7 7.091 1.734 0.155 0.532 1.000 0.500 CA 1.400 Q: 12 16.442 2.087 0.568 0.728 1.000 0.455 CB 1.234 11 residues pruned to eliminate duplicates R: 14 14.933 2.001 0.418 0.764 0.846 0.538 CB 1.365 14 residues pruned to eliminate duplicates S: 7 5.116 1.857 0.190 0.398 0.667 0.500 CB 1.580 T: 13 19.863 2.118 0.645 0.809 0.917 0.750 CB 1.371 11 residues pruned to eliminate duplicates U: 9 5.451 1.648 -0.184 0.823 1.000 0.625 CB 1.083 V: 6 2.262 1.764 0.203 0.381 0.800 0.400 CB 0.676 W: 7 7.981 1.821 0.432 0.745 0.833 0.833 CB 1.204 X: 6 6.087 2.069 0.815 0.420 1.000 0.800 CB 0.788 Y: 8 6.108 1.746 0.430 0.357 0.857 0.571 N 1.259 Z: 13 19.132 1.944 0.687 0.710 1.000 0.583 CB 1.391 13 residues pruned to eliminate duplicates Z: 9 13.564 1.919 0.652 0.715 0.875 0.625 CB 1.422 9 residues pruned to eliminate duplicates Z: 7 3.496 1.798 1.043 0.630 0.333 0.333 CB 1.032 Z: 7 11.300 1.741 0.642 0.792 1.000 0.833 CA 1.248 Z: 11 5.107 1.978 0.570 0.341 0.600 0.300 CB 1.031 11 residues pruned to eliminate duplicates Z: 11 4.787 1.571 0.538 0.379 0.700 0.600 CB 1.018 Z: 9 6.829 1.793 0.223 0.563 0.875 0.750 CB 1.183 Z: 6 4.157 1.772 -0.105 0.562 1.000 0.600 C 1.104 Z: 11 8.160 1.712 0.314 0.312 1.000 0.500 CB 1.413 Z: 6 2.208 1.655 0.244 0.323 1.000 0.600 CB 0.583 7 1.518 1.558 -0.174 0.294 0.667 0.500 CB 0.909 ? Z: 8 6.867 1.639 0.540 0.225 1.000 0.286 CB 1.418 Z: 11 5.045 1.656 0.296 0.339 0.800 0.400 CB 1.107 Z: 10 4.620 1.654 0.297 0.300 0.778 0.444 CB 1.153 11 residues pruned to eliminate duplicates Z: 6 6.637 1.615 0.832 0.775 1.000 0.800 CA 0.786 Z: 6 9.996 2.028 0.556 0.752 1.000 0.600 CB 1.131 Z: 15 6.439 1.592 0.270 0.393 0.786 0.286 CB 1.213 Z: 7 2.706 1.460 0.583 0.233 0.667 0.500 N 0.979 Z: 6 4.255 1.701 -0.247 0.602 1.000 0.800 CA 1.348 Z: 6 8.609 1.831 0.377 0.822 1.000 0.600 CB 1.155 Z: 8 4.576 1.718 0.180 0.401 1.000 0.714 CB 0.947 Z: 7 4.955 1.622 0.312 0.517 0.833 0.333 N 1.122 Z: 10 4.193 1.585 0.344 0.298 0.667 0.444 CB 1.233 Z: 6 4.550 1.381 0.288 0.786 0.800 0.800 C 1.112 Z: 8 5.870 1.602 0.719 0.307 0.857 0.429 N 1.165 Z: 7 5.507 1.630 0.348 0.487 0.833 0.333 CB 1.244 7 residues pruned to eliminate duplicates Z: 6 6.420 1.865 -0.088 0.496 1.000 0.800 CB 1.696 6 residues pruned to eliminate duplicates Z: 7 3.863 1.633 -0.061 0.445 0.833 0.667 CB 1.306 7 residues pruned to eliminate duplicates 6 1.475 1.664 -0.097 0.480 0.600 0.600 CB 0.747 ? Z: 6 2.213 1.559 0.645 0.297 0.600 0.600 CA 0.807 Z: 9 8.328 1.775 0.112 0.747 1.000 0.750 CB 1.197 Z: 9 3.013 1.634 0.208 0.218 0.750 0.500 CB 1.003 Z: 13 6.509 1.857 -0.123 0.407 0.833 0.583 CB 1.528 11 residues pruned to eliminate duplicates Z: 6 3.598 1.282 0.687 0.622 1.000 0.600 CB 0.663 Z: 6 2.602 1.471 -0.269 0.590 1.000 0.400 N 0.994 Z: 11 5.760 1.495 0.254 0.306 1.000 0.400 N 1.205 5 residues pruned to eliminate duplicates Z: 6 2.996 1.580 0.773 0.120 0.600 0.400 CB 1.285 Z: 10 5.961 1.790 0.288 0.393 0.778 0.556 CB 1.241 10 residues pruned to eliminate duplicates Z: 6 2.185 1.194 0.555 0.299 0.800 0.400 CB 0.823 Z: 7 4.096 1.515 -0.002 0.644 1.000 0.667 N 0.967 Z: 6 5.587 1.671 0.034 0.447 1.000 0.800 O 1.527 6 residues pruned to eliminate duplicates Z: 8 3.388 1.684 0.226 0.414 0.857 0.571 CB 0.792 Z: 8 6.980 1.792 0.438 0.454 0.714 0.714 CB 1.504 8 residues pruned to eliminate duplicates Z: 8 6.125 1.658 0.283 0.402 1.000 0.429 N 1.206 Z: 12 14.707 1.977 0.266 0.760 0.909 0.545 CB 1.548 12 residues pruned to eliminate duplicates Z: 7 2.103 1.575 0.129 0.296 0.833 0.333 CB 0.728 Z: 20 9.349 1.744 0.185 0.351 0.895 0.474 CB 1.363 16 residues pruned to eliminate duplicates 6 1.984 1.408 0.562 0.350 0.600 0.400 CB 0.790 ? Z: 6 4.714 1.726 0.467 0.402 0.800 0.400 N 1.154 Z: 6 4.223 1.913 0.366 0.262 0.800 0.400 N 1.186 Z: 6 4.462 1.449 0.531 0.458 0.800 0.600 CB 1.173 Z: 9 7.532 1.633 0.305 0.765 0.875 0.500 CB 1.129 9 residues pruned to eliminate duplicates Z: 13 4.124 1.830 0.248 0.380 0.667 0.417 CB 0.888 11 residues pruned to eliminate duplicates Z: 7 2.813 1.646 0.166 0.409 0.833 0.500 CB 0.790 7 residues pruned to eliminate duplicates Z: 6 2.508 1.612 0.453 0.417 0.800 0.200 N 0.653 Z: 6 6.592 1.805 0.265 0.470 1.000 0.800 CB 1.331 Z: 12 4.293 1.719 0.428 0.244 0.636 0.182 N 1.114 Z: 6 2.646 1.924 0.097 0.284 0.800 0.400 CB 0.894 Z: 9 6.254 1.476 0.590 0.439 1.000 0.500 CB 1.003 6 1.644 1.259 0.848 0.297 0.800 0.600 N 0.496 ? Z: 6 3.974 2.161 0.305 0.620 0.400 0.400 N 1.407 6 residues pruned to eliminate duplicates Z: 7 2.437 1.453 0.310 0.342 0.667 0.500 CB 0.931 Z: 8 4.639 1.626 0.025 0.468 1.000 0.429 CB 1.087 Z: 6 3.467 1.686 0.304 0.511 0.800 0.400 CB 0.872 Z: 6 3.680 1.500 0.014 0.413 1.000 0.800 CA 1.185 Z: 11 10.610 1.560 0.533 0.694 0.900 0.700 N 1.305 9 residues pruned to eliminate duplicates 8 1.544 1.173 0.460 0.316 0.571 0.286 O 0.730 ? Z: 6 3.025 1.603 0.679 0.299 0.600 0.600 O 1.048 Z: 9 3.153 1.417 0.487 0.227 0.625 0.500 CB 1.164 Z: 7 3.909 1.574 0.472 0.352 0.667 0.333 CB 1.212 6 residues pruned to eliminate duplicates 6 1.070 1.579 0.078 0.144 0.800 0.200 CB 0.546 ? 6 1.914 1.137 0.432 0.487 0.800 0.600 CB 0.665 ? Z: 6 3.489 1.427 0.102 0.369 1.000 0.600 O 1.141 7 1.894 1.118 0.600 0.244 0.667 0.333 N 0.871 ? Z: 6 6.422 1.334 0.848 0.609 1.000 0.400 CB 1.051 Z: 7 6.386 1.788 0.141 0.614 1.000 0.667 N 1.146 7 residues pruned to eliminate duplicates Z: 6 5.210 1.706 0.057 0.732 1.000 0.800 N 1.049 6 residues pruned to eliminate duplicates Z: 8 5.573 1.628 0.412 0.317 0.857 0.571 CB 1.308 7 residues pruned to eliminate duplicates Z: 7 10.002 1.890 0.292 0.721 1.000 0.500 O 1.369 7 residues pruned to eliminate duplicates Z: 7 4.820 1.917 -0.009 0.421 1.000 0.500 CB 1.124 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.345 1.583 0.258 0.362 0.600 0.400 O 1.019 6 residues pruned to eliminate duplicates Z: 13 9.140 1.758 0.601 0.493 0.833 0.583 CB 1.133 6 residues pruned to eliminate duplicates Z: 6 8.616 1.808 0.505 0.472 1.000 0.800 N 1.456 6 residues pruned to eliminate duplicates Z: 7 14.237 2.245 0.739 0.740 1.000 0.833 CB 1.201 9 residues pruned to eliminate duplicates Z: 6 2.838 1.453 0.324 0.402 0.800 0.600 O 0.914 Z: 6 7.783 1.593 0.478 0.677 1.000 1.000 N 1.255 Z: 6 4.199 1.449 0.179 0.455 1.000 0.800 N 1.151 6 residues pruned to eliminate duplicates Z: 8 3.370 1.513 0.343 0.561 0.714 0.714 N 0.828 8 residues pruned to eliminate duplicates Z: 7 5.331 1.618 0.446 0.567 0.833 0.833 CB 1.046 7 residues pruned to eliminate duplicates Z: 13 5.365 1.751 0.428 0.336 0.833 0.500 CB 0.888 13 residues pruned to eliminate duplicates Z: 10 6.308 1.875 -0.013 0.656 0.778 0.556 N 1.264 14 residues pruned to eliminate duplicates Z: 11 11.179 1.802 0.369 0.710 0.900 0.700 N 1.316 11 residues pruned to eliminate duplicates Z: 10 6.877 1.731 0.015 0.633 0.889 0.667 CB 1.295 10 residues pruned to eliminate duplicates Z: 8 7.250 1.922 -0.034 0.844 0.857 0.714 CB 1.281 10 residues pruned to eliminate duplicates Z: 8 7.593 1.904 0.051 0.802 0.857 0.714 CB 1.286 8 residues pruned to eliminate duplicates Z: 11 6.897 1.746 0.072 0.612 0.800 0.700 CB 1.309 8 residues pruned to eliminate duplicates Z: 9 6.697 1.796 0.155 0.750 1.000 0.375 CB 0.913 9 residues pruned to eliminate duplicates Z: 9 11.813 1.863 0.264 0.883 1.000 0.875 CB 1.283 9 residues pruned to eliminate duplicates Z: 11 9.091 1.733 0.468 0.705 0.800 0.600 N 1.173 11 residues pruned to eliminate duplicates Z: 9 6.129 1.835 0.063 0.472 1.000 0.625 CB 1.143 9 residues pruned to eliminate duplicates Z: 10 8.587 1.674 0.326 0.564 1.000 0.444 CB 1.212 10 residues pruned to eliminate duplicates Z: 10 6.198 1.486 0.198 0.730 0.889 0.889 N 1.062 10 residues pruned to eliminate duplicates Z: 9 9.000 1.735 0.245 0.748 0.875 0.875 CB 1.348 9 residues pruned to eliminate duplicates Z: 7 7.143 1.769 0.315 0.674 0.833 0.500 CB 1.281 7 residues pruned to eliminate duplicates Z: 9 5.992 1.671 0.138 0.576 0.875 0.625 CB 1.183 9 residues pruned to eliminate duplicates Z: 8 7.941 1.833 0.017 0.633 1.000 0.714 CB 1.421 8 residues pruned to eliminate duplicates Z: 7 6.698 2.154 -0.242 0.562 0.833 0.333 O 1.893 6 residues pruned to eliminate duplicates Z: 6 8.454 2.216 -0.307 0.748 1.000 0.400 O 1.972 6 residues pruned to eliminate duplicates Z: 9 6.930 1.914 -0.170 0.581 0.875 0.250 O 1.631 9 residues pruned to eliminate duplicates Z: 8 8.243 2.040 0.338 0.422 0.714 0.143 CA 1.733 8 residues pruned to eliminate duplicates 6 1.485 1.563 0.259 0.195 0.600 0.600 CB 0.810 ? Z: 9 7.920 1.862 0.435 0.390 0.875 0.125 CB 1.345 9 residues pruned to eliminate duplicates Z: 13 3.863 2.072 0.258 0.208 0.583 0.333 CB 1.036 Z: 8 5.026 1.666 0.205 0.450 0.857 0.286 N 1.162 6 residues pruned to eliminate duplicates Z: 7 7.288 1.930 0.013 0.514 1.000 0.333 CB 1.501 7 residues pruned to eliminate duplicates Z: 8 6.297 1.923 0.506 0.238 0.857 0.429 N 1.299 8 residues pruned to eliminate duplicates Z: 9 12.746 2.230 0.536 0.528 0.875 0.625 N 1.462 9 residues pruned to eliminate duplicates Z: 10 10.612 2.128 0.613 0.436 0.778 0.667 CB 1.415 16 residues pruned to eliminate duplicates Z: 10 12.073 2.159 0.663 0.470 0.889 0.667 CB 1.299 10 residues pruned to eliminate duplicates Z: 9 10.170 2.215 0.638 0.481 0.750 0.500 CB 1.347 5 residues pruned to eliminate duplicates Z: 6 12.847 1.937 0.725 0.755 1.000 0.800 CA 1.370 6 residues pruned to eliminate duplicates Z: 9 9.292 2.206 0.708 0.496 0.750 0.375 CB 1.167 11 residues pruned to eliminate duplicates Z: 7 10.153 2.169 0.019 0.638 1.000 0.667 N 1.648 23 residues pruned to eliminate duplicates Z: 8 10.280 1.843 0.253 0.835 1.000 0.571 CA 1.261 8 residues pruned to eliminate duplicates Z: 8 9.712 1.987 0.113 0.804 1.000 0.857 CA 1.273 8 residues pruned to eliminate duplicates Z: 14 11.374 2.042 0.222 0.436 1.000 0.462 CB 1.350 12 residues pruned to eliminate duplicates Z: 8 15.101 2.106 0.288 0.780 1.000 0.714 CA 1.645 8 residues pruned to eliminate duplicates Z: 10 8.510 2.216 0.097 0.404 0.778 0.444 CB 1.660 17 residues pruned to eliminate duplicates Z: 8 9.746 2.109 0.224 0.521 0.857 0.571 N 1.631 8 residues pruned to eliminate duplicates Z: 14 12.513 2.091 0.218 0.416 1.000 0.462 CB 1.488 15 residues pruned to eliminate duplicates Z: 6 4.141 1.939 0.295 0.396 0.800 0.400 N 1.029 9 residues pruned to eliminate duplicates Z: 6 7.610 2.161 0.234 0.522 1.000 0.600 CB 1.249 6 residues pruned to eliminate duplicates Z: 10 4.409 1.974 -0.090 0.375 0.778 0.444 CB 1.201 10 residues pruned to eliminate duplicates Z: 11 5.483 1.970 -0.139 0.368 0.800 0.400 N 1.472 11 residues pruned to eliminate duplicates Z: 14 6.898 1.975 0.127 0.268 0.846 0.385 CB 1.323 14 residues pruned to eliminate duplicates Z: 7 4.361 1.866 0.036 0.461 0.833 0.500 CB 1.149 7 residues pruned to eliminate duplicates Z: 12 7.671 2.085 0.010 0.314 0.909 0.364 CB 1.484 12 residues pruned to eliminate duplicates Z: 14 9.180 1.902 0.417 0.394 0.769 0.385 CB 1.374 14 residues pruned to eliminate duplicates Z: 13 17.485 1.904 0.696 0.730 0.917 0.750 CB 1.386 13 residues pruned to eliminate duplicates Z: 9 17.687 2.370 0.199 0.718 1.000 0.750 CB 1.807 9 residues pruned to eliminate duplicates Z: 11 13.609 2.117 0.665 0.740 0.700 0.600 CB 1.407 11 residues pruned to eliminate duplicates Z: 13 20.537 2.252 0.366 0.713 1.000 0.833 CB 1.588 13 residues pruned to eliminate duplicates Z: 11 18.205 2.111 0.836 0.619 0.900 0.500 CB 1.475 11 residues pruned to eliminate duplicates Z: 11 19.669 2.211 0.769 0.693 0.900 0.500 CB 1.481 11 residues pruned to eliminate duplicates Z: 8 13.069 2.241 0.203 0.650 1.000 0.571 CB 1.594 8 residues pruned to eliminate duplicates Z: 10 11.768 2.172 0.133 0.705 1.000 0.667 CB 1.322 10 residues pruned to eliminate duplicates Z: 11 13.254 2.104 0.580 0.627 0.800 0.400 CB 1.399 11 residues pruned to eliminate duplicates Z: 9 15.085 2.138 0.538 0.612 1.000 0.375 CB 1.458 9 residues pruned to eliminate duplicates Z: 13 20.091 2.238 0.514 0.765 1.000 0.750 CB 1.353 13 residues pruned to eliminate duplicates Z: 6 4.424 1.835 0.555 0.300 0.800 0.400 CB 1.083 4 residues pruned to eliminate duplicates Z: 7 9.361 1.988 1.330 0.736 1.000 0.667 CB 0.667 Z: 7 11.256 1.983 1.406 0.800 1.000 0.667 CB 0.741 7 residues pruned to eliminate duplicates Z: 7 5.638 1.999 1.740 0.736 0.833 0.833 CB 0.408 7 residues pruned to eliminate duplicates Z: 6 12.407 2.023 1.061 0.667 1.000 1.000 CB 1.140 7 residues pruned to eliminate duplicates Z: 8 11.547 2.074 0.614 0.637 1.000 0.429 CB 1.147 6 residues pruned to eliminate duplicates Z: 6 4.684 1.801 0.256 0.371 0.800 0.600 CB 1.329 6 residues pruned to eliminate duplicates Z: 7 4.293 1.665 0.272 0.466 0.833 0.667 CB 1.027 7 residues pruned to eliminate duplicates Z: 11 7.012 1.823 0.369 0.348 0.800 0.600 CB 1.310 11 residues pruned to eliminate duplicates Z: 14 5.636 1.706 0.306 0.339 0.692 0.538 CB 1.208 14 residues pruned to eliminate duplicates Z: 11 9.070 1.794 0.400 0.345 0.900 0.600 CB 1.502 11 residues pruned to eliminate duplicates Z: 9 8.826 1.917 0.413 0.368 0.875 0.625 CB 1.517 9 residues pruned to eliminate duplicates Z: 11 7.971 1.817 0.420 0.362 0.800 0.500 CB 1.417 11 residues pruned to eliminate duplicates 178 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 11 D: 8 E: 7 F: 6 G: 6 H: 12 I: 9 J: 11 K: 8 L: 6 M: 9 N: 12 O: 12 P: 15 Q: 8 R: 21 CC for partial structure against native data = 11.23 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.546, Connect. = 0.636 for dens.mod. cycle 1 = 0.300, Contrast = 0.630, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.648, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.633, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.624, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.616, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.612, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.605, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.602, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2984 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 534 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 10.820 2.068 0.310 0.753 1.000 0.800 CB 1.426 B: 10 8.388 2.106 0.180 0.722 1.000 0.556 CB 0.920 C: 8 5.528 2.048 0.028 0.789 0.857 0.714 CB 0.899 D: 8 16.575 2.177 0.498 0.742 1.000 0.714 CB 1.546 5 residues pruned to eliminate duplicates E: 6 10.411 1.741 0.675 0.850 1.000 1.000 CA 1.183 F: 8 7.460 1.874 0.053 0.732 0.857 0.429 CB 1.353 G: 11 13.715 2.061 1.006 0.689 0.800 0.500 CB 1.103 13 residues pruned to eliminate duplicates H: 6 8.519 2.229 0.368 0.532 1.000 0.800 CB 1.211 I: 11 5.418 1.890 0.279 0.317 0.700 0.300 CB 1.239 J: 8 3.907 1.705 0.137 0.554 0.714 0.571 CB 1.011 K: 8 4.462 1.795 0.606 0.217 0.571 0.429 CB 1.429 L: 8 3.253 1.628 0.412 0.445 0.571 0.571 CB 0.992 M: 12 6.021 1.866 0.160 0.672 0.727 0.545 CB 0.984 8 residues pruned to eliminate duplicates N: 6 2.880 1.628 0.347 0.294 0.600 0.600 N 1.234 8 residues pruned to eliminate duplicates O: 8 5.653 1.815 0.482 0.365 0.714 0.571 CB 1.286 11 1.971 1.549 0.125 0.243 0.700 0.400 CB 0.687 ? 6 1.153 1.593 -0.002 0.296 0.600 0.400 CB 0.679 ? P: 7 6.478 1.869 0.157 0.569 1.000 0.500 N 1.144 Q: 6 3.916 1.485 0.405 0.593 0.800 0.800 N 0.960 R: 6 5.098 1.715 0.466 0.348 0.800 0.400 N 1.337 S: 6 10.369 1.721 0.920 0.685 1.000 0.800 N 1.185 5 residues pruned to eliminate duplicates T: 8 12.603 2.064 0.738 0.694 0.714 0.429 CB 1.557 8 residues pruned to eliminate duplicates 6 1.711 1.391 0.596 0.252 0.400 0.400 N 1.145 ? U: 7 5.690 1.511 0.360 0.542 1.000 0.833 CB 1.085 V: 8 4.962 1.704 0.158 0.466 0.857 0.714 N 1.148 W: 6 3.506 2.049 -0.227 0.721 0.800 0.800 CB 1.013 X: 9 7.548 2.066 0.089 0.516 0.875 0.625 CB 1.334 Y: 7 11.570 1.970 0.836 0.747 0.667 0.500 N 1.571 6 residues pruned to eliminate duplicates Z: 10 3.751 1.713 0.258 0.318 0.778 0.222 CB 0.912 8 residues pruned to eliminate duplicates Z: 6 5.561 1.437 0.339 0.695 1.000 0.600 CB 1.082 Z: 7 5.075 1.802 0.181 0.404 0.833 0.500 O 1.293 Z: 7 2.652 1.635 0.099 0.249 0.667 0.500 CB 1.207 Z: 7 6.940 2.162 0.302 0.814 0.833 0.833 CB 0.919 7 residues pruned to eliminate duplicates Z: 15 4.404 1.628 0.317 0.152 0.714 0.286 CB 1.179 Z: 9 6.477 1.777 0.123 0.394 1.000 0.750 CB 1.283 Z: 6 6.028 1.828 0.105 0.393 1.000 0.800 O 1.495 4 residues pruned to eliminate duplicates Z: 21 8.492 1.828 0.169 0.309 0.850 0.450 CB 1.293 36 residues pruned to eliminate duplicates Z: 7 4.608 1.526 0.631 0.516 0.833 0.833 CB 0.893 Z: 21 8.279 1.803 0.224 0.305 0.800 0.450 CB 1.302 22 residues pruned to eliminate duplicates Z: 9 4.298 1.922 -0.099 0.345 0.875 0.250 CB 1.187 9 residues pruned to eliminate duplicates Z: 6 2.351 1.494 0.595 0.529 0.800 0.600 CB 0.536 6 residues pruned to eliminate duplicates 6 1.871 1.684 0.054 0.356 0.600 0.200 CB 0.917 ? Z: 6 6.244 1.669 0.328 0.621 1.000 0.600 CB 1.124 Z: 9 5.260 1.657 0.265 0.375 0.875 0.250 CB 1.158 9 residues pruned to eliminate duplicates Z: 8 4.664 1.598 0.318 0.489 0.857 0.714 CB 0.988 Z: 7 5.120 1.620 0.264 0.545 1.000 0.500 N 0.977 Z: 8 8.525 1.512 0.817 0.725 1.000 0.571 CB 0.957 Z: 6 4.280 1.733 0.809 0.643 0.800 0.400 CB 0.668 Z: 7 2.295 1.399 0.168 0.368 0.833 0.333 CB 0.793 Z: 7 2.016 1.481 -0.144 0.503 0.833 0.500 CB 0.777 Z: 8 8.024 1.663 0.440 0.666 1.000 0.857 N 1.085 7 residues pruned to eliminate duplicates Z: 8 5.869 1.808 0.136 0.720 1.000 0.714 CB 0.886 7 residues pruned to eliminate duplicates Z: 7 9.058 1.651 0.786 0.567 1.000 0.500 CB 1.176 5 residues pruned to eliminate duplicates Z: 9 6.384 1.585 0.170 0.538 0.875 0.500 CB 1.339 Z: 19 6.902 1.672 0.153 0.397 0.722 0.500 N 1.302 19 residues pruned to eliminate duplicates Z: 19 7.607 1.841 0.108 0.299 0.889 0.500 CB 1.237 19 residues pruned to eliminate duplicates Z: 8 3.327 1.412 0.527 0.411 0.714 0.286 CB 0.896 Z: 6 3.346 1.542 0.754 0.314 0.600 0.400 CB 1.133 Z: 7 4.590 1.504 0.577 0.386 0.833 0.667 N 1.069 Z: 7 4.383 1.985 0.129 0.594 0.833 0.500 N 0.876 7 residues pruned to eliminate duplicates Z: 8 7.190 1.610 0.753 0.361 0.857 0.286 N 1.305 Z: 6 3.511 1.437 0.497 0.468 0.800 0.400 N 0.943 Z: 8 3.424 1.203 0.399 0.321 0.857 0.571 O 1.092 Z: 7 4.258 1.679 0.432 0.628 0.667 0.500 CB 0.962 7 residues pruned to eliminate duplicates Z: 6 2.393 1.193 1.027 0.489 0.800 0.600 CB 0.560 Z: 9 5.259 1.775 0.414 0.390 0.750 0.250 N 1.109 Z: 10 3.407 1.766 0.104 0.294 0.667 0.444 CB 1.100 16 residues pruned to eliminate duplicates Z: 9 2.168 1.204 1.229 0.319 0.625 0.500 N 0.558 Z: 9 4.906 1.771 -0.141 0.893 1.000 0.750 CB 0.819 Z: 6 2.916 1.638 0.357 0.518 0.800 0.200 CB 0.721 Z: 6 3.094 1.557 0.734 0.413 0.800 0.400 CB 0.701 Z: 8 4.730 1.676 0.293 0.231 1.000 0.571 CB 1.129 Z: 8 3.982 1.608 0.073 0.411 0.857 0.571 CB 1.117 Z: 8 6.124 1.764 0.294 0.694 0.857 0.714 CB 0.991 Z: 6 3.134 1.213 0.239 0.567 0.800 0.400 C 1.093 Z: 6 3.423 1.855 0.022 0.373 0.800 0.400 N 1.156 Z: 6 2.062 1.056 0.015 0.769 1.000 0.600 CA 0.678 Z: 9 3.758 1.395 0.696 0.367 0.750 0.250 CB 0.863 Z: 6 4.406 1.889 -0.187 0.745 1.000 0.600 CB 1.030 6 residues pruned to eliminate duplicates Z: 6 3.929 1.340 0.565 0.492 0.800 0.400 CB 1.056 Z: 6 5.675 2.083 -0.287 0.807 0.800 0.400 N 1.634 6 residues pruned to eliminate duplicates 6 1.876 1.522 0.434 0.281 0.600 0.400 CB 0.821 ? Z: 7 2.312 1.429 -0.096 0.256 0.833 0.500 CB 1.160 7 residues pruned to eliminate duplicates Z: 10 2.428 1.479 0.283 0.281 0.556 0.333 N 0.984 6 1.723 1.164 0.486 0.393 0.600 0.400 N 0.832 ? Z: 9 5.516 1.765 0.456 0.553 0.750 0.500 CB 0.961 Using tripeptides from previous cycle as seeds Z: 8 7.708 1.644 0.746 0.407 0.857 0.714 CA 1.306 Z: 6 5.928 1.730 0.256 0.657 0.800 0.400 CB 1.319 8 residues pruned to eliminate duplicates Z: 6 3.770 1.573 0.133 0.397 0.800 0.400 N 1.319 6 residues pruned to eliminate duplicates Z: 7 5.532 1.644 0.475 0.319 1.000 0.333 N 1.138 6 residues pruned to eliminate duplicates Z: 6 5.261 1.513 0.411 0.548 0.800 0.400 N 1.315 5 residues pruned to eliminate duplicates Z: 6 2.681 1.506 0.063 0.349 0.800 0.400 CB 1.103 11 residues pruned to eliminate duplicates Z: 7 3.362 1.541 0.135 0.239 0.833 0.667 CB 1.273 7 residues pruned to eliminate duplicates Z: 8 6.986 1.912 0.420 0.288 0.857 0.286 CB 1.440 8 residues pruned to eliminate duplicates Z: 8 9.747 1.673 0.843 0.500 1.000 0.714 CB 1.195 6 residues pruned to eliminate duplicates Z: 7 4.411 1.537 0.274 0.366 1.000 0.667 N 1.062 7 residues pruned to eliminate duplicates Z: 7 5.109 1.658 0.077 0.453 1.000 0.667 N 1.226 7 residues pruned to eliminate duplicates Z: 9 5.304 1.751 -0.048 0.712 0.875 0.750 CB 1.061 10 residues pruned to eliminate duplicates Z: 6 3.812 1.730 0.109 0.643 0.800 0.600 N 0.972 6 residues pruned to eliminate duplicates Z: 9 5.819 1.792 0.070 0.714 0.750 0.500 N 1.178 9 residues pruned to eliminate duplicates Z: 6 5.413 1.930 0.014 0.722 0.800 0.600 CB 1.266 6 residues pruned to eliminate duplicates Z: 9 7.398 1.849 0.069 0.670 0.875 0.750 CB 1.292 9 residues pruned to eliminate duplicates Z: 7 3.711 1.828 0.248 0.658 1.000 0.667 CB 0.574 7 residues pruned to eliminate duplicates Z: 6 5.450 1.969 0.174 0.735 1.000 0.600 CB 0.853 6 residues pruned to eliminate duplicates Z: 9 6.705 1.943 0.026 0.682 1.000 0.750 CB 1.005 11 residues pruned to eliminate duplicates Z: 12 7.682 1.511 0.589 0.674 0.909 0.455 CB 0.904 11 residues pruned to eliminate duplicates Z: 11 8.827 1.703 0.272 0.685 1.000 0.500 CB 1.088 16 residues pruned to eliminate duplicates Z: 11 10.287 1.749 0.263 0.698 1.000 0.700 CB 1.229 11 residues pruned to eliminate duplicates Z: 11 10.127 1.743 0.166 0.736 1.000 0.700 N 1.275 11 residues pruned to eliminate duplicates Z: 10 5.954 1.667 0.028 0.491 0.889 0.778 CA 1.315 10 residues pruned to eliminate duplicates Z: 9 5.005 1.653 0.906 0.391 0.625 0.125 CA 1.009 9 residues pruned to eliminate duplicates Z: 8 3.047 1.616 0.660 0.136 0.571 0.143 N 1.181 8 residues pruned to eliminate duplicates Z: 14 10.844 1.629 0.780 0.589 0.846 0.538 CB 1.126 11 residues pruned to eliminate duplicates Z: 8 7.654 1.616 0.524 0.713 0.857 0.571 CA 1.130 8 residues pruned to eliminate duplicates Z: 6 7.797 2.284 -0.004 0.491 0.800 0.200 CB 1.934 Z: 6 9.571 2.170 0.134 0.719 1.000 0.600 N 1.427 5 residues pruned to eliminate duplicates Z: 7 7.055 1.958 0.381 0.633 0.667 0.167 N 1.410 7 residues pruned to eliminate duplicates Z: 8 7.443 2.045 0.133 0.462 0.714 0.143 CA 1.766 8 residues pruned to eliminate duplicates Z: 8 7.971 1.989 0.266 0.548 0.714 0.429 O 1.598 7 residues pruned to eliminate duplicates Z: 7 10.349 1.943 0.703 0.537 0.833 0.500 CB 1.477 7 residues pruned to eliminate duplicates Z: 10 9.390 2.128 0.613 0.468 0.778 0.444 CB 1.212 16 residues pruned to eliminate duplicates Z: 13 8.008 1.887 0.450 0.342 0.833 0.500 CB 1.204 13 residues pruned to eliminate duplicates Z: 12 11.657 1.976 0.833 0.492 0.909 0.364 CB 1.076 7 residues pruned to eliminate duplicates Z: 6 5.348 1.810 0.293 0.704 0.800 0.400 CA 1.061 6 residues pruned to eliminate duplicates Z: 11 9.563 1.932 0.729 0.488 0.900 0.400 CB 1.018 12 residues pruned to eliminate duplicates Z: 9 10.790 1.913 0.411 0.676 0.875 0.625 CB 1.374 8 residues pruned to eliminate duplicates Z: 8 15.112 1.827 0.719 0.675 1.000 0.714 CA 1.548 15 residues pruned to eliminate duplicates Z: 7 11.075 2.128 0.228 0.809 1.000 0.667 CA 1.322 7 residues pruned to eliminate duplicates Z: 12 15.570 2.014 0.489 0.508 1.000 0.455 N 1.553 12 residues pruned to eliminate duplicates Z: 7 10.479 2.114 0.290 0.746 0.833 0.500 CA 1.510 7 residues pruned to eliminate duplicates Z: 11 10.443 1.889 0.669 0.441 0.900 0.600 CA 1.236 9 residues pruned to eliminate duplicates Z: 9 10.993 1.894 0.846 0.391 0.875 0.500 N 1.426 9 residues pruned to eliminate duplicates Z: 11 7.208 2.059 0.271 0.394 0.700 0.200 N 1.391 Z: 7 6.211 2.121 -0.011 0.542 1.000 0.500 CA 1.159 7 residues pruned to eliminate duplicates Z: 6 2.533 2.152 -0.014 0.265 0.800 0.200 N 0.872 17 residues pruned to eliminate duplicates Z: 11 5.635 1.945 0.276 0.325 0.700 0.300 CB 1.243 11 residues pruned to eliminate duplicates Z: 10 8.929 2.053 0.053 0.464 1.000 0.444 CB 1.428 9 residues pruned to eliminate duplicates Z: 6 4.023 1.527 0.480 0.762 0.800 0.400 CB 0.788 6 residues pruned to eliminate duplicates Z: 10 8.367 2.073 0.094 0.481 0.889 0.778 CB 1.410 9 residues pruned to eliminate duplicates Z: 6 7.407 1.855 0.640 0.600 0.800 0.400 N 1.237 6 residues pruned to eliminate duplicates Z: 8 8.637 1.931 0.532 0.441 0.857 0.571 CB 1.368 8 residues pruned to eliminate duplicates Z: 13 15.001 2.008 0.392 0.772 0.917 0.583 CB 1.329 13 residues pruned to eliminate duplicates Z: 6 2.845 2.030 0.393 0.294 0.400 0.400 CB 1.416 Z: 9 21.632 2.158 1.108 0.853 1.000 0.875 CB 1.243 14 residues pruned to eliminate duplicates Z: 11 13.795 2.017 0.738 0.821 0.800 0.500 N 1.178 11 residues pruned to eliminate duplicates Z: 13 14.624 2.110 0.512 0.704 0.917 0.667 CB 1.199 13 residues pruned to eliminate duplicates Z: 10 17.450 2.134 0.920 0.621 1.000 0.444 CB 1.266 10 residues pruned to eliminate duplicates Z: 14 21.417 2.106 0.640 0.704 1.000 0.615 CB 1.429 14 residues pruned to eliminate duplicates Z: 12 18.022 1.841 0.795 0.733 1.000 0.545 CB 1.334 12 residues pruned to eliminate duplicates Z: 9 11.797 2.246 0.466 0.717 0.750 0.500 N 1.388 9 residues pruned to eliminate duplicates Z: 13 17.181 2.171 0.427 0.701 1.000 0.500 CB 1.333 13 residues pruned to eliminate duplicates Z: 10 16.459 2.183 0.566 0.698 0.889 0.333 N 1.507 10 residues pruned to eliminate duplicates Z: 8 7.667 1.948 0.488 0.273 1.000 0.429 CB 1.293 7 residues pruned to eliminate duplicates Z: 6 8.663 2.067 0.768 0.683 1.000 0.400 CB 0.896 Z: 7 9.035 2.007 0.740 0.701 1.000 0.500 CB 0.879 6 residues pruned to eliminate duplicates Z: 6 7.707 1.898 0.940 0.541 0.800 0.400 CB 1.123 6 residues pruned to eliminate duplicates Z: 6 6.137 1.806 0.530 0.655 0.800 0.600 CB 1.075 6 residues pruned to eliminate duplicates Z: 9 11.491 1.831 1.030 0.738 1.000 0.750 CB 0.883 7 residues pruned to eliminate duplicates Z: 8 6.409 1.854 0.028 0.408 1.000 0.571 CB 1.399 8 residues pruned to eliminate duplicates Z: 7 4.083 1.879 -0.054 0.305 1.000 0.667 CB 1.165 7 residues pruned to eliminate duplicates Z: 21 10.017 1.875 0.131 0.300 0.950 0.450 CB 1.389 21 residues pruned to eliminate duplicates Z: 8 4.361 1.551 0.136 0.327 0.857 0.286 CA 1.318 8 residues pruned to eliminate duplicates Z: 15 9.331 1.813 0.121 0.365 0.929 0.286 CB 1.528 15 residues pruned to eliminate duplicates Z: 21 10.276 1.879 0.081 0.362 0.950 0.600 CB 1.381 19 residues pruned to eliminate duplicates Z: 6 6.237 1.732 0.353 0.371 1.000 0.600 CB 1.366 6 residues pruned to eliminate duplicates Z: 12 6.326 1.920 0.178 0.314 0.727 0.455 CB 1.424 12 residues pruned to eliminate duplicates Z: 20 9.045 1.891 0.003 0.363 0.947 0.474 CB 1.338 20 residues pruned to eliminate duplicates Z: 6 2.675 1.378 0.484 0.156 1.000 0.600 N 0.892 6 residues pruned to eliminate duplicates Z: 9 4.965 1.879 -0.072 0.302 0.875 0.375 CB 1.434 8 residues pruned to eliminate duplicates 186 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 6 D: 8 E: 10 F: 9 G: 8 H: 7 I: 10 J: 11 K: 8 L: 11 M: 13 N: 11 O: 14 P: 9 Q: 22 R: 14 CC for partial structure against native data = 11.15 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.545, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.628, Connect. = 0.664 for dens.mod. cycle 2 = 0.300, Contrast = 0.647, Connect. = 0.696 for dens.mod. cycle 3 = 0.300, Contrast = 0.633, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.625, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.619, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.615, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.612, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.607, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3033 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 545 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 10.264 1.944 0.774 0.709 0.800 0.600 N 1.376 B: 7 6.366 1.794 0.957 0.404 0.667 0.667 CA 1.228 C: 8 6.157 1.928 -0.082 0.633 1.000 1.000 CB 1.161 D: 7 5.499 1.974 0.116 0.752 0.833 0.667 CB 0.976 E: 8 5.390 1.802 0.023 0.357 1.000 0.571 CB 1.288 F: 6 7.829 1.978 0.122 0.677 1.000 1.000 N 1.340 G: 7 5.366 1.672 0.218 0.625 1.000 0.833 CB 0.956 H: 6 4.621 1.485 0.755 0.735 0.600 0.600 N 1.070 I: 7 6.668 2.061 -0.072 0.576 0.833 0.667 N 1.587 7 residues pruned to eliminate duplicates J: 8 14.132 1.887 0.581 0.736 1.000 0.714 CA 1.449 K: 10 10.662 1.947 0.495 0.327 1.000 0.222 N 1.476 L: 8 5.023 1.625 1.088 0.209 0.714 0.429 N 1.105 M: 8 6.126 1.878 0.078 0.694 0.857 0.429 CB 1.118 N: 11 9.393 1.673 0.594 0.808 0.800 0.700 CB 1.064 6 residues pruned to eliminate duplicates O: 6 2.966 1.742 -0.024 0.513 0.800 0.600 CB 0.962 6 residues pruned to eliminate duplicates P: 6 2.765 1.607 -0.077 0.378 0.800 0.400 O 1.187 Q: 6 6.893 1.868 0.274 0.699 0.800 0.600 N 1.350 6 residues pruned to eliminate duplicates R: 9 6.608 1.754 0.354 0.515 0.875 0.625 CB 1.108 S: 10 5.655 1.609 0.124 0.731 1.000 0.778 CB 0.847 T: 7 6.389 1.634 0.354 0.521 0.833 0.667 CA 1.386 U: 7 3.437 1.680 -0.122 0.716 1.000 0.333 CB 0.782 V: 8 4.588 1.455 0.010 0.639 1.000 0.571 O 1.036 8 residues pruned to eliminate duplicates W: 9 2.870 1.619 0.097 0.212 0.750 0.500 CB 1.070 X: 10 13.828 1.785 0.948 0.735 0.889 0.444 CB 1.208 Y: 8 12.045 1.997 0.482 0.400 1.000 0.571 CB 1.708 8 residues pruned to eliminate duplicates Z: 9 12.591 1.743 0.537 0.698 1.000 0.750 CA 1.386 Z: 7 3.872 1.451 0.247 0.736 1.000 0.833 CB 0.707 Z: 10 5.504 1.627 0.260 0.467 0.889 0.333 CB 1.042 9 residues pruned to eliminate duplicates Z: 8 3.437 1.407 0.377 0.612 0.571 0.286 C 1.055 Z: 8 10.242 1.792 0.284 0.756 1.000 1.000 N 1.340 Z: 6 4.686 1.454 0.476 0.653 1.000 0.800 CB 0.847 Z: 9 5.570 1.910 0.133 0.360 0.750 0.375 N 1.411 9 residues pruned to eliminate duplicates Z: 6 7.047 1.714 0.663 0.478 0.800 0.600 CB 1.412 Z: 7 4.869 1.610 0.512 0.536 0.667 0.500 CB 1.183 7 0.854 1.465 0.096 0.377 0.500 0.500 CB 0.495 ? Z: 8 4.386 1.891 -0.175 0.335 1.000 0.286 CB 1.273 Z: 8 4.699 1.708 0.313 0.247 0.714 0.571 N 1.485 8 residues pruned to eliminate duplicates Z: 7 2.775 1.593 0.009 0.310 0.833 0.500 CA 1.044 9 residues pruned to eliminate duplicates Z: 6 2.262 1.331 0.391 0.323 0.600 0.200 N 1.106 Z: 9 6.335 1.656 0.014 0.845 1.000 0.875 CB 0.992 10 residues pruned to eliminate duplicates Z: 7 5.553 1.578 0.412 0.496 0.833 0.667 N 1.225 Z: 6 4.339 1.934 0.064 0.605 0.800 0.400 CB 1.067 Z: 7 3.046 1.336 0.801 0.412 0.833 0.833 CB 0.680 6 1.609 1.234 0.079 0.575 0.800 0.600 CB 0.628 ? Z: 7 9.271 1.878 0.613 0.724 0.833 0.333 CB 1.225 Z: 8 5.369 1.724 0.144 0.319 1.000 0.571 CB 1.257 8 residues pruned to eliminate duplicates Z: 7 4.512 1.538 0.472 0.829 0.667 0.667 CB 0.918 Z: 6 5.400 1.803 0.215 0.547 0.800 0.600 CA 1.316 Z: 7 6.229 1.805 0.171 0.545 1.000 0.333 CB 1.151 Z: 8 10.837 1.513 0.704 0.771 1.000 0.571 C 1.250 Z: 9 4.787 1.592 0.152 0.451 0.875 0.500 CB 1.108 Z: 7 3.676 1.567 0.376 0.350 1.000 0.333 CB 0.820 Z: 6 9.037 1.693 0.826 0.741 0.800 0.400 N 1.317 Z: 15 8.728 1.706 0.424 0.312 0.857 0.286 CB 1.379 7 residues pruned to eliminate duplicates Z: 7 3.632 1.499 0.490 0.392 1.000 0.667 N 0.745 Z: 6 6.205 1.514 0.600 0.842 0.800 0.800 N 1.067 Z: 13 7.316 1.842 -0.017 0.345 1.000 0.500 CB 1.380 15 residues pruned to eliminate duplicates Z: 9 3.745 1.395 0.729 0.247 0.625 0.500 CB 1.177 Z: 6 3.318 1.296 0.028 0.564 1.000 0.600 N 1.047 Z: 6 5.343 1.580 0.250 0.669 0.800 0.600 N 1.294 7 residues pruned to eliminate duplicates Z: 6 2.282 1.698 0.181 0.205 0.600 0.200 CB 1.202 7 1.827 1.280 0.322 0.237 0.667 0.667 N 0.896 ? Z: 6 11.855 1.690 0.854 0.821 1.000 0.800 CA 1.281 13 residues pruned to eliminate duplicates 6 1.541 1.608 0.392 0.100 0.600 0.400 CB 0.855 ? Z: 6 2.377 1.345 0.383 0.575 0.800 0.400 N 0.665 6 0.916 1.191 0.054 0.419 0.800 0.400 CB 0.444 ? 6 1.754 1.276 0.161 0.540 0.800 0.600 CB 0.636 ? Z: 8 2.471 1.115 0.539 0.316 0.857 0.429 N 0.779 Z: 6 2.430 1.118 0.033 0.764 1.000 1.000 CB 0.744 Z: 9 3.125 1.857 -0.221 0.603 0.625 0.250 CB 1.109 9 residues pruned to eliminate duplicates 8 1.903 1.563 0.427 0.229 0.429 0.429 CB 1.032 ? Z: 6 8.446 1.724 0.379 0.558 1.000 1.000 CB 1.502 6 residues pruned to eliminate duplicates Z: 14 8.185 1.753 0.122 0.335 1.000 0.462 CB 1.382 14 residues pruned to eliminate duplicates Z: 6 4.036 2.056 -0.221 0.746 0.800 0.400 N 1.130 6 residues pruned to eliminate duplicates Z: 8 6.167 1.677 0.198 0.430 1.000 0.429 CA 1.248 7 1.844 1.713 0.022 0.177 0.833 0.667 CB 0.762 ? Z: 7 2.985 1.345 0.238 0.395 1.000 0.667 CB 0.818 Z: 6 7.723 1.724 0.731 0.423 1.000 0.400 CB 1.254 Z: 7 9.505 1.843 0.302 0.552 1.000 0.833 CA 1.537 7 residues pruned to eliminate duplicates Z: 7 3.266 1.479 0.384 0.300 0.833 0.333 CB 0.977 Z: 10 3.838 1.456 0.164 0.281 0.889 0.222 N 1.086 6 1.559 1.362 -0.054 0.100 1.000 0.200 CB 0.902 ? Z: 8 2.808 1.545 0.183 0.411 0.714 0.571 CB 0.892 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.744 1.770 -0.039 0.418 0.600 0.000 CB 1.310 6 1.798 1.794 0.259 0.269 0.400 0.200 CB 1.157 ? Z: 7 3.616 1.595 0.377 0.364 0.667 0.500 N 1.167 11 residues pruned to eliminate duplicates Z: 6 4.316 1.492 0.314 0.399 1.000 0.200 N 1.095 6 residues pruned to eliminate duplicates Z: 6 5.663 1.948 0.037 0.503 0.800 0.400 C 1.563 6 residues pruned to eliminate duplicates Z: 10 9.733 1.860 0.470 0.320 1.000 0.444 N 1.448 10 residues pruned to eliminate duplicates Z: 9 11.455 2.077 0.667 0.260 1.000 0.375 N 1.539 10 residues pruned to eliminate duplicates Z: 8 5.158 1.758 0.246 0.262 0.857 0.143 N 1.363 8 residues pruned to eliminate duplicates Z: 10 13.216 2.041 0.605 0.388 0.889 0.333 CB 1.703 9 residues pruned to eliminate duplicates Z: 6 4.857 1.684 0.199 0.347 1.000 0.400 CB 1.271 6 residues pruned to eliminate duplicates Z: 9 4.631 1.782 0.344 0.298 0.875 0.500 CB 0.979 9 residues pruned to eliminate duplicates Z: 9 5.482 1.765 0.473 0.267 0.875 0.625 CB 1.112 9 residues pruned to eliminate duplicates Z: 6 2.244 1.469 0.608 0.175 0.600 0.400 CB 1.050 6 residues pruned to eliminate duplicates Z: 8 6.295 1.790 0.465 0.323 0.857 0.714 CB 1.286 8 residues pruned to eliminate duplicates Z: 9 5.719 1.780 0.382 0.464 0.750 0.500 CB 1.137 9 residues pruned to eliminate duplicates Z: 8 4.648 1.812 0.326 0.285 0.714 0.714 CA 1.304 6 residues pruned to eliminate duplicates Z: 6 3.933 1.497 0.300 0.245 1.000 0.200 O 1.213 Z: 8 6.843 1.564 0.327 0.440 1.000 0.857 N 1.326 5 residues pruned to eliminate duplicates Z: 7 4.556 1.783 -0.285 0.756 1.000 0.667 CB 1.163 8 residues pruned to eliminate duplicates Z: 9 5.201 1.684 -0.178 0.820 1.000 0.625 CB 1.006 9 residues pruned to eliminate duplicates Z: 9 5.901 1.727 -0.103 0.809 1.000 0.875 CB 1.029 9 residues pruned to eliminate duplicates Z: 7 6.956 1.962 0.620 0.440 0.833 0.500 CB 1.141 7 residues pruned to eliminate duplicates Z: 11 8.092 1.648 0.089 0.789 1.000 0.700 CB 1.107 10 residues pruned to eliminate duplicates Z: 8 8.191 1.744 0.384 0.816 1.000 0.571 N 0.974 8 residues pruned to eliminate duplicates Z: 6 7.007 1.599 1.164 0.530 1.000 0.400 CB 0.879 5 residues pruned to eliminate duplicates Z: 11 8.824 1.625 0.249 0.749 1.000 0.500 CB 1.100 11 residues pruned to eliminate duplicates Z: 10 3.091 1.555 0.496 0.326 0.778 0.333 N 0.690 5 residues pruned to eliminate duplicates Z: 9 8.462 1.740 0.365 0.658 0.875 0.875 N 1.244 9 residues pruned to eliminate duplicates Z: 7 10.579 1.926 0.604 0.593 1.000 0.833 N 1.278 13 residues pruned to eliminate duplicates Z: 9 7.032 1.771 0.351 0.717 0.875 0.375 N 0.976 9 residues pruned to eliminate duplicates Z: 9 8.434 1.807 0.479 0.734 0.875 0.750 N 1.033 7 residues pruned to eliminate duplicates Z: 10 8.612 1.653 0.497 0.652 0.889 0.778 N 1.133 9 residues pruned to eliminate duplicates Z: 7 3.358 1.570 0.355 0.475 0.667 0.333 N 0.991 7 residues pruned to eliminate duplicates Z: 8 8.921 1.814 0.414 0.647 0.857 0.286 N 1.337 19 residues pruned to eliminate duplicates Z: 6 4.375 2.199 -0.304 0.664 0.800 0.400 N 1.372 6 residues pruned to eliminate duplicates Z: 11 5.682 1.748 0.169 0.415 0.800 0.300 N 1.201 11 residues pruned to eliminate duplicates Z: 11 6.814 2.042 0.269 0.395 0.900 0.600 CB 1.032 9 residues pruned to eliminate duplicates Z: 7 13.447 1.870 0.753 0.623 1.000 0.833 N 1.491 7 residues pruned to eliminate duplicates Z: 6 12.048 1.973 0.906 0.536 1.000 0.200 N 1.383 6 residues pruned to eliminate duplicates Z: 11 10.373 2.162 0.561 0.479 0.800 0.600 CB 1.241 8 residues pruned to eliminate duplicates Z: 9 12.189 2.246 0.908 0.516 0.750 0.500 CB 1.320 9 residues pruned to eliminate duplicates Z: 6 5.377 1.711 0.881 0.405 0.800 0.400 CA 1.032 6 residues pruned to eliminate duplicates Z: 10 12.366 2.249 0.899 0.446 0.889 0.444 CB 1.148 10 residues pruned to eliminate duplicates Z: 7 9.949 1.812 1.152 0.706 1.000 0.333 CA 0.864 7 residues pruned to eliminate duplicates Z: 8 7.692 1.960 0.873 0.497 0.857 0.286 N 0.927 Z: 9 12.022 1.990 0.390 0.629 0.875 0.500 CA 1.556 7 residues pruned to eliminate duplicates Z: 11 14.261 1.824 0.912 0.574 0.800 0.500 CB 1.505 18 residues pruned to eliminate duplicates Z: 9 12.556 1.765 0.850 0.639 1.000 0.750 CB 1.193 9 residues pruned to eliminate duplicates Z: 11 12.505 1.979 0.440 0.529 1.000 0.400 CA 1.349 11 residues pruned to eliminate duplicates Z: 12 13.367 1.888 0.563 0.484 1.000 0.455 CB 1.388 11 residues pruned to eliminate duplicates Z: 6 7.884 2.165 0.542 0.399 1.000 0.200 CA 1.175 Z: 8 8.545 1.872 0.560 0.549 0.857 0.286 CA 1.230 6 residues pruned to eliminate duplicates Z: 7 9.124 2.153 0.323 0.620 1.000 0.667 CA 1.167 16 residues pruned to eliminate duplicates Z: 6 5.851 2.138 -0.166 0.619 1.000 0.800 CB 1.312 6 residues pruned to eliminate duplicates Z: 13 9.109 1.935 0.331 0.408 0.833 0.417 CB 1.349 Z: 12 23.159 2.016 0.888 0.777 1.000 0.636 CB 1.437 14 residues pruned to eliminate duplicates Z: 12 14.324 1.847 0.621 0.817 1.000 0.818 N 1.095 12 residues pruned to eliminate duplicates Z: 6 10.947 2.066 0.874 0.672 0.800 0.600 CB 1.348 6 residues pruned to eliminate duplicates Z: 12 19.382 1.947 0.814 0.720 1.000 0.636 CB 1.356 12 residues pruned to eliminate duplicates Z: 8 16.875 2.005 1.161 0.878 0.857 0.714 N 1.246 8 residues pruned to eliminate duplicates Z: 15 15.722 2.000 0.668 0.643 0.929 0.500 CB 1.186 15 residues pruned to eliminate duplicates Z: 9 9.254 2.015 0.598 0.691 0.875 0.625 N 0.975 10 residues pruned to eliminate duplicates Z: 9 13.569 1.658 0.983 0.762 1.000 0.625 CB 1.156 9 residues pruned to eliminate duplicates Z: 9 12.018 2.043 0.762 0.683 0.875 0.625 N 1.140 9 residues pruned to eliminate duplicates Z: 8 9.470 1.719 0.855 0.643 0.857 0.571 CB 1.146 7 residues pruned to eliminate duplicates Z: 6 6.883 1.845 0.589 0.476 1.000 0.400 CB 1.076 6 residues pruned to eliminate duplicates Z: 7 5.866 1.853 0.828 0.720 0.833 0.333 CB 0.695 Z: 6 4.630 1.643 0.097 0.679 1.000 0.800 CB 0.975 6 residues pruned to eliminate duplicates Z: 9 6.484 1.710 0.819 0.515 0.750 0.375 CB 0.968 5 residues pruned to eliminate duplicates Z: 7 5.442 1.558 1.002 0.753 1.000 0.667 CB 0.568 7 residues pruned to eliminate duplicates Z: 20 7.829 1.810 -0.004 0.389 0.842 0.421 CB 1.331 31 residues pruned to eliminate duplicates Z: 6 3.186 1.916 -0.100 0.245 0.800 0.200 CB 1.387 5 residues pruned to eliminate duplicates Z: 6 2.190 1.580 -0.042 0.273 0.800 0.800 CB 1.046 Z: 6 4.169 1.843 -0.127 0.404 1.000 0.400 CB 1.282 6 residues pruned to eliminate duplicates Z: 17 9.699 1.865 0.338 0.307 0.938 0.312 CB 1.284 19 residues pruned to eliminate duplicates Z: 6 3.453 1.634 0.051 0.298 0.800 0.600 O 1.409 6 residues pruned to eliminate duplicates Z: 19 8.547 1.860 0.022 0.319 0.889 0.278 CB 1.455 23 residues pruned to eliminate duplicates 6 1.729 1.372 -0.106 0.293 0.800 0.000 CB 0.993 ? 189 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 6 E: 7 F: 8 G: 10 H: 10 I: 8 J: 9 K: 11 L: 10 M: 8 N: 11 O: 13 P: 13 Q: 14 R: 11 S: 20 CC for partial structure against native data = 10.17 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.507, Connect. = 0.633 for dens.mod. cycle 1 = 0.300, Contrast = 0.588, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.615, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.608, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.604, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.601, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.599, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.598, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.597, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3014 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 552 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 3.807 1.559 0.141 0.248 0.900 0.500 CB 1.005 B: 7 7.547 1.706 0.066 0.791 1.000 0.500 N 1.312 C: 9 8.929 2.090 0.029 0.850 0.875 0.750 N 1.243 D: 8 9.856 2.074 0.032 0.879 1.000 1.000 N 1.262 8 residues pruned to eliminate duplicates E: 8 4.237 1.612 0.731 0.281 0.571 0.286 CB 1.285 F: 7 10.749 1.594 0.792 0.774 1.000 0.667 N 1.206 G: 6 2.466 1.629 -0.135 0.253 0.800 0.600 N 1.300 H: 7 5.504 1.795 0.786 0.596 0.667 0.500 CB 0.960 I: 6 3.294 1.630 0.490 0.316 0.800 0.600 N 0.930 J: 8 3.161 1.611 0.687 0.200 0.571 0.429 CB 1.099 8 residues pruned to eliminate duplicates K: 6 19.206 2.001 1.079 0.770 1.000 0.400 CA 1.625 L: 6 5.637 1.966 0.095 0.476 0.800 0.600 CB 1.500 M: 6 2.779 1.661 0.637 0.403 0.600 0.600 CB 0.844 N: 6 5.154 1.269 0.888 0.798 1.000 0.400 CB 0.741 O: 7 7.259 1.970 0.307 0.500 0.833 0.500 CB 1.381 P: 8 4.226 1.805 0.476 0.841 0.714 0.429 CB 0.626 Q: 10 7.576 1.949 0.094 0.446 0.889 0.333 CB 1.408 R: 9 8.734 1.835 0.212 0.450 1.000 0.500 N 1.461 S: 8 7.012 1.963 0.114 0.542 1.000 0.714 CB 1.164 T: 10 13.368 1.827 0.429 0.868 1.000 0.667 CB 1.247 U: 7 6.797 2.156 0.022 0.546 1.000 0.833 CB 1.203 7 residues pruned to eliminate duplicates 7 1.493 1.531 0.759 0.769 0.833 0.833 CB 0.214 ? V: 6 5.040 1.886 0.448 0.473 0.600 0.400 CB 1.413 W: 11 5.156 1.755 0.186 0.310 0.800 0.200 CB 1.209 X: 7 6.279 2.231 0.967 0.357 0.500 0.333 CB 1.364 7 residues pruned to eliminate duplicates Y: 8 13.181 1.847 0.599 0.792 1.000 0.857 CB 1.306 Z: 8 8.489 2.010 0.410 0.367 0.857 0.714 CB 1.524 6 residues pruned to eliminate duplicates Z: 9 9.108 1.902 0.495 0.379 0.875 0.625 CB 1.473 10 residues pruned to eliminate duplicates Z: 7 3.549 1.727 0.106 0.462 0.833 0.500 CB 0.946 Z: 10 4.709 1.545 0.299 0.336 0.889 0.444 N 1.052 Z: 6 4.257 1.661 0.118 0.428 0.800 0.600 O 1.381 Z: 6 7.311 1.795 0.565 0.607 0.800 0.600 CB 1.314 Z: 9 3.243 1.693 0.470 0.219 0.750 0.250 CB 0.854 9 residues pruned to eliminate duplicates 6 1.748 1.397 0.869 0.298 0.800 0.600 CB 0.469 ? Z: 11 13.761 1.989 0.482 0.798 0.900 0.600 CB 1.263 9 residues pruned to eliminate duplicates Z: 8 3.850 1.506 -0.086 0.696 1.000 0.857 CB 0.884 Z: 10 5.851 1.575 0.656 0.345 0.889 0.444 CB 0.995 Z: 6 3.148 1.615 0.183 0.295 0.800 0.800 CB 1.159 Z: 6 2.318 1.662 0.261 0.558 0.800 0.600 CB 0.584 6 1.521 1.472 0.831 0.335 0.400 0.400 CB 0.755 ? Z: 8 4.485 1.539 0.198 0.289 1.000 0.571 N 1.166 Z: 9 9.673 1.971 0.463 0.271 0.875 0.375 CB 1.758 9 residues pruned to eliminate duplicates Z: 8 4.834 1.522 0.421 0.585 0.857 0.857 O 0.908 Z: 8 4.652 1.742 -0.017 0.480 0.857 0.714 CB 1.222 8 residues pruned to eliminate duplicates Z: 6 5.320 1.532 0.206 0.489 1.000 0.400 CB 1.302 Z: 9 9.837 1.840 0.572 0.871 0.875 0.875 N 1.002 9 residues pruned to eliminate duplicates Z: 21 6.974 1.818 -0.031 0.374 0.800 0.350 CB 1.266 9 residues pruned to eliminate duplicates 6 1.839 1.640 0.099 0.334 0.600 0.400 CB 0.911 ? Z: 11 5.357 1.234 0.736 0.588 0.800 0.700 O 0.909 8 residues pruned to eliminate duplicates Z: 6 6.776 1.891 0.209 0.638 0.800 0.600 N 1.455 5 residues pruned to eliminate duplicates Z: 6 5.246 1.889 0.087 0.372 1.000 0.800 CA 1.310 Z: 6 2.504 1.877 -0.044 0.457 0.800 0.400 CB 0.816 6 residues pruned to eliminate duplicates Z: 6 3.785 1.485 0.354 0.656 0.600 0.600 O 1.214 Z: 7 7.882 1.930 0.049 0.864 1.000 1.000 N 1.165 Z: 6 6.510 1.527 0.580 0.742 1.000 0.800 CB 0.972 7 residues pruned to eliminate duplicates Z: 10 5.435 1.598 0.387 0.390 0.889 0.444 N 1.034 6 0.907 1.266 0.061 0.130 0.600 0.400 C 0.800 ? Z: 13 6.644 1.834 0.098 0.247 0.917 0.417 CB 1.389 13 residues pruned to eliminate duplicates Z: 18 8.605 1.884 0.064 0.291 0.882 0.529 CB 1.492 19 residues pruned to eliminate duplicates Z: 15 8.537 1.574 0.390 0.491 0.857 0.500 CB 1.227 6 residues pruned to eliminate duplicates Z: 9 4.072 1.766 0.297 0.431 0.750 0.625 CB 0.900 10 residues pruned to eliminate duplicates Z: 7 6.087 2.168 0.659 0.373 0.667 0.500 CB 1.187 6 residues pruned to eliminate duplicates Z: 8 4.924 1.398 0.658 0.489 0.857 0.429 O 0.948 Z: 7 2.884 1.385 0.189 0.442 0.833 0.500 CB 0.911 6 1.079 1.275 0.708 0.100 0.400 0.400 C 0.923 ? Z: 6 3.908 1.792 0.046 0.555 1.000 0.400 CB 0.884 6 residues pruned to eliminate duplicates Z: 6 4.092 1.743 0.333 0.561 1.000 0.600 N 0.742 Z: 9 9.489 1.652 0.228 0.831 1.000 0.625 N 1.242 Z: 11 5.120 1.595 0.295 0.471 0.800 0.600 CB 1.009 7 residues pruned to eliminate duplicates Z: 6 5.200 1.402 0.755 0.722 0.800 0.400 N 0.967 Z: 7 3.486 1.505 0.239 0.495 0.833 0.500 CB 0.920 Z: 6 2.141 1.262 0.159 0.451 0.800 0.600 CA 0.861 Z: 7 4.244 1.426 0.307 0.721 1.000 0.667 CB 0.761 Z: 6 7.647 1.707 0.460 0.781 1.000 0.800 CB 1.072 6 residues pruned to eliminate duplicates Z: 16 4.890 1.715 0.033 0.357 0.800 0.533 CB 1.039 11 residues pruned to eliminate duplicates Z: 8 6.710 1.778 0.197 0.423 0.857 0.571 N 1.506 Z: 11 4.797 1.710 0.327 0.377 0.800 0.400 CB 0.953 6 1.734 1.292 0.573 0.448 0.800 0.800 CB 0.503 ? Z: 7 4.170 1.886 -0.294 0.630 1.000 0.500 CB 1.132 Z: 12 5.308 1.465 0.735 0.339 0.727 0.545 N 1.032 Z: 8 3.397 1.368 0.800 0.423 0.714 0.429 CB 0.791 Z: 7 3.162 1.629 0.567 0.309 0.500 0.500 O 1.250 Z: 9 4.076 1.456 0.424 0.336 0.750 0.375 CB 1.108 Z: 15 6.339 1.821 0.443 0.289 0.857 0.429 CB 0.953 6 residues pruned to eliminate duplicates Z: 6 3.103 1.264 0.410 0.563 1.000 0.600 N 0.733 Z: 8 2.943 1.505 0.087 0.476 0.857 0.429 CB 0.813 Z: 12 3.840 1.578 -0.006 0.377 0.727 0.182 CB 1.157 12 residues pruned to eliminate duplicates Z: 7 2.842 1.416 0.130 0.546 0.833 0.333 CB 0.832 Z: 7 2.309 1.300 0.179 0.250 1.000 0.500 N 0.820 Z: 6 3.651 2.023 0.502 0.107 0.600 0.400 CB 1.475 Z: 6 2.704 1.183 0.532 0.521 0.800 0.400 O 0.817 Z: 6 5.218 1.546 0.546 0.455 0.800 0.400 CB 1.278 Z: 6 2.924 1.504 0.280 0.724 1.000 0.800 CB 0.555 Z: 6 4.135 1.311 0.389 0.815 0.800 0.800 N 0.965 Z: 6 2.029 1.245 0.618 0.120 1.000 0.200 CB 0.727 6 1.868 1.063 0.238 0.463 1.000 0.400 C 0.659 ? Z: 6 3.303 1.311 0.330 0.829 0.800 0.600 CB 0.797 Using tripeptides from previous cycle as seeds Z: 7 5.829 1.601 0.177 0.684 1.000 0.833 CB 1.067 Z: 6 4.046 1.390 0.506 0.262 1.000 0.600 CA 1.135 Z: 6 3.236 1.447 0.568 0.424 0.800 0.600 CB 0.863 6 residues pruned to eliminate duplicates Z: 7 6.857 1.988 0.301 0.451 0.833 0.500 CB 1.366 13 residues pruned to eliminate duplicates Z: 6 3.703 1.817 0.090 0.445 0.800 0.800 N 1.105 7 residues pruned to eliminate duplicates Z: 7 5.635 1.734 0.340 0.442 0.833 0.667 CB 1.261 7 residues pruned to eliminate duplicates Z: 7 8.894 2.051 0.254 0.321 1.000 0.500 CB 1.720 7 residues pruned to eliminate duplicates Z: 6 15.282 1.914 0.822 0.601 1.000 0.800 CA 1.780 Z: 6 10.652 1.952 0.763 0.311 1.000 0.600 CB 1.707 6 residues pruned to eliminate duplicates Z: 11 9.243 1.865 0.754 0.166 0.900 0.300 CB 1.492 18 residues pruned to eliminate duplicates Z: 11 6.462 1.642 0.586 0.483 0.900 0.300 CB 0.887 8 residues pruned to eliminate duplicates Z: 6 6.295 1.677 1.145 0.448 0.600 0.200 CB 1.376 6 residues pruned to eliminate duplicates Z: 11 10.052 1.945 0.747 0.340 0.800 0.300 CB 1.392 11 residues pruned to eliminate duplicates Z: 10 13.519 2.030 0.669 0.372 0.889 0.333 CB 1.717 11 residues pruned to eliminate duplicates Z: 6 2.169 1.260 0.309 0.286 0.800 0.400 O 0.934 Z: 6 2.710 1.644 0.480 0.131 0.600 0.400 CA 1.315 12 residues pruned to eliminate duplicates Z: 7 9.487 1.987 0.614 0.358 1.000 0.833 CB 1.409 7 residues pruned to eliminate duplicates Z: 8 6.070 1.793 0.128 0.483 1.000 0.857 CB 1.154 Z: 7 3.744 1.535 0.079 0.239 1.000 0.167 CB 1.249 Z: 8 8.379 1.756 0.181 0.530 1.000 0.714 N 1.481 15 residues pruned to eliminate duplicates Z: 8 8.930 1.876 0.537 0.301 1.000 0.571 O 1.461 8 residues pruned to eliminate duplicates Z: 10 4.833 1.385 0.449 0.348 0.889 0.333 O 1.066 Z: 8 11.709 2.089 0.275 0.849 1.000 0.857 CB 1.231 8 residues pruned to eliminate duplicates Z: 10 14.260 2.027 0.459 0.866 1.000 0.778 CB 1.176 9 residues pruned to eliminate duplicates Z: 10 14.540 1.817 0.664 0.851 0.889 0.778 N 1.334 10 residues pruned to eliminate duplicates Z: 8 14.103 1.932 0.650 0.887 1.000 0.857 CB 1.205 9 residues pruned to eliminate duplicates Z: 12 12.086 1.688 0.457 0.814 1.000 0.545 N 1.128 10 residues pruned to eliminate duplicates Z: 9 7.284 2.014 0.199 0.804 0.875 0.750 CB 0.935 9 residues pruned to eliminate duplicates Z: 11 9.355 1.836 0.309 0.719 1.000 0.500 N 1.010 11 residues pruned to eliminate duplicates Z: 9 11.925 1.894 0.572 0.700 1.000 0.500 CB 1.181 9 residues pruned to eliminate duplicates Z: 11 9.126 1.887 0.419 0.607 0.900 0.600 CB 1.083 11 residues pruned to eliminate duplicates Z: 8 5.017 1.691 0.460 0.692 1.000 0.857 N 0.645 Z: 11 7.537 1.517 0.347 0.723 0.900 0.500 N 1.060 8 residues pruned to eliminate duplicates Z: 9 8.799 1.751 0.559 0.753 1.000 0.625 N 0.909 9 residues pruned to eliminate duplicates Z: 8 8.444 1.801 0.620 0.656 0.857 0.714 N 1.104 15 residues pruned to eliminate duplicates Z: 9 6.860 1.735 0.582 0.631 0.875 0.750 N 0.892 10 residues pruned to eliminate duplicates Z: 9 7.447 1.583 0.651 0.624 0.875 0.750 N 1.024 8 residues pruned to eliminate duplicates Z: 7 5.686 1.992 -0.143 0.579 0.833 0.333 N 1.512 Z: 6 7.031 2.168 0.150 0.634 0.800 0.200 N 1.390 7 residues pruned to eliminate duplicates Z: 7 9.931 1.998 0.310 0.680 0.833 0.333 N 1.574 6 residues pruned to eliminate duplicates Z: 9 7.226 1.649 0.288 0.590 0.875 0.250 N 1.261 9 residues pruned to eliminate duplicates Z: 10 7.756 2.099 0.569 0.287 0.778 0.333 CB 1.283 7 residues pruned to eliminate duplicates Z: 8 7.498 1.629 0.418 0.577 1.000 0.714 CB 1.139 8 residues pruned to eliminate duplicates Z: 9 7.232 2.087 0.290 0.317 0.875 0.500 CB 1.329 9 residues pruned to eliminate duplicates Z: 11 8.467 2.146 0.620 0.487 0.800 0.600 CB 0.975 15 residues pruned to eliminate duplicates Z: 8 14.078 2.439 1.050 0.536 0.714 0.714 CB 1.439 8 residues pruned to eliminate duplicates Z: 12 11.868 2.157 0.998 0.431 0.818 0.273 CB 1.090 12 residues pruned to eliminate duplicates Z: 11 13.065 2.231 0.872 0.541 0.800 0.500 CB 1.188 11 residues pruned to eliminate duplicates Z: 14 15.421 2.117 1.002 0.459 0.769 0.462 CB 1.368 13 residues pruned to eliminate duplicates Z: 15 9.816 1.519 0.533 0.605 1.000 0.500 N 1.019 18 residues pruned to eliminate duplicates Z: 8 7.952 1.862 0.544 0.606 1.000 0.571 CB 0.946 11 residues pruned to eliminate duplicates Z: 8 5.556 1.738 0.290 0.734 0.857 0.286 CB 0.886 8 residues pruned to eliminate duplicates Z: 13 9.449 1.903 0.210 0.417 1.000 0.250 N 1.293 12 residues pruned to eliminate duplicates Z: 7 6.872 1.775 0.006 0.699 1.000 0.833 CB 1.311 7 residues pruned to eliminate duplicates Z: 11 8.857 1.861 0.236 0.491 0.900 0.300 CB 1.366 11 residues pruned to eliminate duplicates Z: 13 8.448 1.879 0.233 0.506 0.917 0.417 CB 1.141 13 residues pruned to eliminate duplicates Z: 9 7.074 1.982 0.155 0.316 0.875 0.625 N 1.531 9 residues pruned to eliminate duplicates Z: 8 4.898 1.915 0.347 0.111 0.857 0.286 N 1.370 Z: 6 4.146 2.016 -0.062 0.450 0.800 0.800 CB 1.291 7 residues pruned to eliminate duplicates Z: 6 5.355 1.912 0.189 0.469 0.800 0.400 N 1.358 4 residues pruned to eliminate duplicates Z: 9 10.437 1.872 0.559 0.670 0.750 0.500 CB 1.440 9 residues pruned to eliminate duplicates Z: 8 10.353 1.910 0.451 0.656 0.857 0.286 N 1.425 8 residues pruned to eliminate duplicates Z: 6 8.084 1.930 0.614 0.586 0.800 0.400 CA 1.336 6 residues pruned to eliminate duplicates Z: 7 7.692 1.949 0.521 0.671 0.667 0.167 CB 1.357 7 residues pruned to eliminate duplicates Z: 15 10.937 1.979 0.610 0.494 0.786 0.357 CB 1.175 15 residues pruned to eliminate duplicates Z: 9 7.764 2.058 0.812 0.485 0.750 0.500 CB 0.996 9 residues pruned to eliminate duplicates Z: 8 12.967 2.027 0.681 0.587 0.857 0.429 CB 1.544 16 residues pruned to eliminate duplicates Z: 12 12.026 1.915 0.449 0.729 0.818 0.455 CB 1.300 12 residues pruned to eliminate duplicates Z: 11 10.103 1.882 0.561 0.651 0.800 0.300 CB 1.181 11 residues pruned to eliminate duplicates Z: 11 11.400 1.900 0.647 0.591 0.700 0.300 CB 1.509 10 residues pruned to eliminate duplicates Z: 9 16.022 1.866 0.737 0.752 1.000 0.375 CB 1.396 7 residues pruned to eliminate duplicates Z: 8 14.966 1.980 0.796 0.803 0.857 0.286 CB 1.424 9 residues pruned to eliminate duplicates Z: 6 7.423 1.847 0.292 0.682 0.800 0.200 CB 1.471 6 residues pruned to eliminate duplicates Z: 9 7.592 1.772 0.458 0.508 0.875 0.625 CB 1.178 9 residues pruned to eliminate duplicates Z: 6 4.301 1.792 1.008 0.586 0.600 0.600 CB 0.821 Z: 6 2.845 1.595 0.206 0.431 0.800 0.600 CB 0.888 Z: 7 3.065 1.561 -0.146 0.286 1.000 0.167 CB 1.195 7 residues pruned to eliminate duplicates Z: 17 10.069 2.028 0.360 0.299 0.875 0.375 CB 1.305 24 residues pruned to eliminate duplicates Z: 6 4.011 1.867 -0.239 0.392 1.000 0.600 CA 1.416 6 residues pruned to eliminate duplicates Z: 22 8.821 1.803 0.065 0.300 0.952 0.381 CB 1.316 23 residues pruned to eliminate duplicates Z: 8 5.123 1.724 0.079 0.429 1.000 0.429 N 1.121 8 residues pruned to eliminate duplicates Z: 16 6.315 1.808 0.056 0.237 0.867 0.267 CB 1.336 16 residues pruned to eliminate duplicates Z: 9 4.465 1.892 -0.148 0.359 0.875 0.375 CB 1.302 9 residues pruned to eliminate duplicates Z: 10 4.541 1.769 -0.102 0.320 0.889 0.000 CB 1.307 10 residues pruned to eliminate duplicates Z: 10 7.157 1.925 0.053 0.365 0.889 0.222 CB 1.530 10 residues pruned to eliminate duplicates Z: 12 4.874 1.802 0.113 0.272 0.727 0.182 CB 1.306 12 residues pruned to eliminate duplicates Z: 19 10.642 1.947 0.230 0.258 1.000 0.389 CB 1.383 18 residues pruned to eliminate duplicates 186 residues left after pruning, divided into chains as follows: A: 7 B: 14 C: 11 D: 6 E: 9 F: 9 G: 9 H: 7 I: 8 J: 11 K: 7 L: 14 M: 13 N: 9 O: 15 P: 9 Q: 21 R: 7 CC for partial structure against native data = 10.98 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.520, Connect. = 0.631 for dens.mod. cycle 1 = 0.300, Contrast = 0.602, Connect. = 0.663 for dens.mod. cycle 2 = 0.300, Contrast = 0.626, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.616, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.606, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.603, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.601, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.598, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.596, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3039 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 543 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.744 1.914 0.780 0.744 0.833 0.667 CB 1.127 B: 11 7.409 1.861 0.342 0.414 0.800 0.400 CA 1.284 C: 8 9.727 1.740 0.753 0.743 0.857 0.857 CA 1.131 7 residues pruned to eliminate duplicates D: 12 7.774 1.896 0.418 0.397 0.818 0.364 CB 1.188 E: 12 9.841 1.786 0.099 0.866 0.909 0.727 CB 1.217 F: 6 2.492 1.901 0.027 0.755 0.800 0.600 CB 0.569 G: 11 12.356 1.912 0.363 0.834 1.000 0.600 CB 1.124 11 residues pruned to eliminate duplicates H: 6 3.790 1.964 -0.138 0.487 0.800 0.800 CB 1.267 6 residues pruned to eliminate duplicates I: 13 10.561 1.951 0.132 0.778 0.833 0.583 CB 1.295 J: 8 8.807 1.751 0.035 0.727 1.000 0.429 CB 1.496 K: 11 5.205 1.591 0.428 0.293 0.900 0.500 CB 1.015 L: 6 6.970 1.992 -0.247 0.751 1.000 0.800 CB 1.662 M: 12 10.217 1.928 0.411 0.669 0.727 0.364 CB 1.331 11 residues pruned to eliminate duplicates N: 11 6.275 1.896 0.212 0.320 0.800 0.400 CB 1.317 12 residues pruned to eliminate duplicates O: 13 12.830 1.812 0.565 0.833 1.000 0.833 N 0.980 13 residues pruned to eliminate duplicates P: 7 7.002 1.519 0.586 0.378 1.000 0.667 N 1.351 Q: 7 4.250 1.886 0.026 0.819 1.000 0.833 CB 0.680 6 residues pruned to eliminate duplicates R: 11 10.817 1.892 0.469 0.841 0.800 0.800 CB 1.147 S: 7 6.488 1.730 0.382 0.477 1.000 0.333 CB 1.133 T: 8 5.077 2.019 0.698 0.350 0.571 0.429 CB 1.153 U: 9 6.231 1.898 -0.039 0.791 1.000 0.625 CB 0.936 9 residues pruned to eliminate duplicates V: 6 12.908 1.829 0.601 0.629 1.000 0.800 CA 1.745 W: 6 4.131 1.603 0.371 0.421 0.800 0.400 CB 1.141 6 residues pruned to eliminate duplicates X: 7 5.542 1.456 0.563 0.274 1.000 0.667 CB 1.285 Y: 9 5.648 1.952 0.301 0.353 0.750 0.500 CB 1.229 5 residues pruned to eliminate duplicates Z: 6 2.952 1.646 0.526 0.154 0.600 0.400 N 1.339 Z: 14 11.732 1.889 0.427 0.369 0.923 0.615 CB 1.505 Z: 10 6.376 1.673 0.472 0.325 0.889 0.333 CB 1.177 10 residues pruned to eliminate duplicates Z: 9 10.266 2.001 0.436 0.537 1.000 0.375 CB 1.218 Z: 11 15.257 2.028 0.529 0.737 0.900 0.700 CB 1.397 11 residues pruned to eliminate duplicates Z: 6 7.094 1.667 0.231 0.768 1.000 0.800 CA 1.220 Z: 9 10.892 1.953 0.291 0.817 1.000 0.750 N 1.159 10 residues pruned to eliminate duplicates Z: 12 3.713 1.633 0.309 0.305 0.818 0.455 CB 0.795 10 residues pruned to eliminate duplicates Z: 8 6.716 1.891 0.182 0.252 1.000 0.429 CB 1.510 8 residues pruned to eliminate duplicates Z: 7 12.541 1.942 0.499 0.749 1.000 0.833 N 1.408 Z: 7 3.679 1.071 0.762 0.676 0.833 0.667 C 0.812 Z: 23 10.264 1.837 0.205 0.230 0.955 0.500 CB 1.419 17 residues pruned to eliminate duplicates Z: 6 6.083 1.790 0.298 0.542 0.800 0.600 N 1.404 Z: 6 2.775 1.251 1.008 0.731 1.000 0.800 C 0.401 Z: 6 4.073 1.607 0.626 0.405 0.800 0.400 CB 0.962 Z: 6 3.020 1.654 0.281 0.393 0.600 0.400 CB 1.190 5 residues pruned to eliminate duplicates Z: 12 10.079 1.857 0.302 0.522 0.909 0.545 N 1.354 11 residues pruned to eliminate duplicates Z: 11 19.531 2.026 0.687 0.664 1.000 0.800 CB 1.552 11 residues pruned to eliminate duplicates Z: 7 3.477 1.611 0.080 0.485 1.000 0.667 CB 0.828 6 1.689 1.359 0.288 0.425 0.800 0.800 CB 0.583 ? Z: 7 2.541 1.569 0.063 0.418 0.667 0.500 N 1.017 Z: 6 4.421 1.503 0.252 0.546 1.000 0.400 N 1.004 Z: 22 8.521 1.862 0.232 0.244 0.857 0.381 CB 1.272 22 residues pruned to eliminate duplicates Z: 6 2.851 1.840 -0.055 0.446 0.800 0.600 CB 0.969 6 residues pruned to eliminate duplicates Z: 9 5.021 1.678 0.314 0.377 0.875 0.250 N 1.049 Z: 8 4.965 1.670 -0.057 0.745 1.000 0.714 CB 0.957 Z: 8 5.992 1.812 0.209 0.511 0.857 0.571 CB 1.193 8 residues pruned to eliminate duplicates Z: 7 6.667 1.893 0.223 0.776 0.833 0.667 CB 1.106 Z: 6 2.534 1.397 0.290 0.172 0.800 0.600 N 1.169 Z: 8 6.889 1.786 0.725 0.790 0.857 0.714 N 0.764 9 residues pruned to eliminate duplicates Z: 11 16.600 2.140 0.456 0.606 1.000 0.700 CB 1.523 11 residues pruned to eliminate duplicates Z: 6 4.448 1.500 0.625 0.488 0.800 0.400 N 1.033 Z: 6 2.654 1.568 0.134 0.379 0.800 0.600 CB 0.949 Z: 6 7.778 1.696 0.432 0.527 1.000 0.600 CA 1.395 Z: 8 6.483 1.861 0.180 0.413 1.000 0.571 CB 1.223 8 residues pruned to eliminate duplicates Z: 6 6.502 1.807 0.612 0.443 0.800 0.600 N 1.323 Z: 6 5.794 1.593 0.332 0.667 1.000 0.800 CB 1.047 6 residues pruned to eliminate duplicates Z: 7 3.153 1.244 0.248 0.668 0.833 0.333 CB 0.852 4 residues pruned to eliminate duplicates Z: 6 5.228 1.753 0.278 0.551 0.800 0.800 CA 1.241 Z: 7 5.707 1.572 0.418 0.446 0.833 0.500 CB 1.326 Z: 6 3.843 1.527 0.505 0.574 0.600 0.400 CB 1.160 6 residues pruned to eliminate duplicates Z: 9 6.613 1.692 0.405 0.445 0.875 0.500 CB 1.190 Z: 6 3.858 1.566 0.252 0.291 1.000 0.400 O 1.113 Z: 7 4.838 1.569 0.118 0.844 1.000 0.833 N 0.838 7 residues pruned to eliminate duplicates Z: 8 2.371 1.473 0.695 0.318 0.571 0.286 C 0.767 Z: 6 5.317 1.550 0.192 0.697 1.000 0.600 CB 1.075 Z: 7 5.848 1.713 0.252 0.463 0.833 0.500 N 1.387 7 residues pruned to eliminate duplicates Z: 7 4.098 1.443 0.558 0.427 0.667 0.500 CB 1.203 Z: 7 7.188 1.930 0.504 0.195 1.000 0.500 N 1.454 6 residues pruned to eliminate duplicates Z: 7 2.625 1.756 0.534 0.187 0.500 0.333 CB 1.159 Z: 9 2.608 1.542 0.294 0.381 0.625 0.375 CB 0.840 Z: 9 2.032 1.398 0.460 0.295 0.625 0.250 N 0.709 Z: 16 7.359 1.838 0.029 0.357 0.867 0.600 CB 1.352 16 residues pruned to eliminate duplicates Z: 7 4.574 1.620 0.660 0.341 0.667 0.667 N 1.239 7 residues pruned to eliminate duplicates Z: 6 2.636 1.557 0.163 0.355 0.800 0.800 CB 0.952 5 residues pruned to eliminate duplicates Z: 9 2.130 1.634 0.090 0.304 0.625 0.250 CB 0.841 7 residues pruned to eliminate duplicates Z: 9 3.550 1.752 0.117 0.300 0.875 0.250 CB 0.916 Z: 6 5.061 1.441 0.808 0.511 0.800 0.400 N 1.074 Z: 7 4.198 1.554 0.474 0.408 0.833 0.833 N 0.989 6 1.783 1.775 -0.066 0.100 0.600 0.400 CB 1.336 ? Z: 11 2.675 1.466 0.319 0.265 0.600 0.300 CB 0.953 Z: 6 2.982 1.294 0.375 0.538 0.800 0.600 CB 0.903 Z: 9 2.719 1.459 0.775 0.291 0.750 0.625 CB 0.625 Z: 7 4.940 1.458 0.525 0.686 0.667 0.500 N 1.147 Z: 11 3.966 1.567 0.213 0.342 0.700 0.400 N 1.120 6 1.379 1.290 0.801 0.539 0.800 0.600 N 0.319 ? Z: 13 5.721 1.783 0.228 0.264 0.750 0.583 N 1.316 13 residues pruned to eliminate duplicates Z: 7 7.175 2.098 -0.126 0.837 1.000 1.000 CB 1.195 Z: 8 2.989 1.495 0.766 0.472 0.714 0.429 CB 0.616 Z: 10 3.473 1.691 -0.185 0.338 0.889 0.667 CB 1.128 Z: 9 4.679 1.901 0.385 0.429 0.750 0.500 CB 0.902 Using tripeptides from previous cycle as seeds Z: 8 5.173 1.400 0.392 0.495 1.000 0.571 CB 1.009 Z: 9 5.314 1.344 0.710 0.424 0.875 0.250 CB 1.012 7 residues pruned to eliminate duplicates Z: 9 4.205 1.210 0.408 0.637 0.875 0.625 N 0.877 9 residues pruned to eliminate duplicates Z: 7 3.755 1.410 0.112 0.561 0.833 0.500 N 1.107 7 residues pruned to eliminate duplicates Z: 6 4.775 1.708 0.156 0.474 1.000 0.000 N 1.111 6 residues pruned to eliminate duplicates Z: 6 6.770 1.603 0.468 0.498 1.000 0.600 CA 1.289 6 1.410 1.228 0.509 0.260 0.800 0.200 N 0.560 ? Z: 7 4.293 1.395 0.491 0.377 1.000 0.667 CB 0.960 6 residues pruned to eliminate duplicates Z: 7 4.532 1.764 0.713 0.376 0.667 0.500 CB 1.048 5 residues pruned to eliminate duplicates Z: 8 8.220 1.732 0.565 0.446 1.000 0.714 CA 1.212 7 residues pruned to eliminate duplicates Z: 8 3.615 1.567 0.429 0.429 0.714 0.000 CB 0.920 12 residues pruned to eliminate duplicates Z: 8 5.126 1.504 0.396 0.418 0.857 0.429 CB 1.173 8 residues pruned to eliminate duplicates Z: 9 9.118 1.963 0.449 0.266 1.000 0.500 N 1.480 10 residues pruned to eliminate duplicates Z: 7 6.754 1.908 -0.016 0.513 1.000 0.667 CA 1.449 Z: 7 8.754 1.693 0.763 0.502 1.000 0.667 N 1.195 5 residues pruned to eliminate duplicates Z: 10 9.259 1.922 0.129 0.870 0.889 0.667 CB 1.169 31 residues pruned to eliminate duplicates Z: 11 11.777 1.809 0.483 0.872 0.900 0.700 N 1.124 11 residues pruned to eliminate duplicates Z: 7 7.081 2.158 0.235 0.547 0.833 0.667 CB 1.244 7 residues pruned to eliminate duplicates Z: 8 17.586 2.101 0.706 0.898 1.000 1.000 CB 1.327 9 residues pruned to eliminate duplicates Z: 10 15.785 1.942 0.426 0.874 1.000 0.889 CB 1.383 10 residues pruned to eliminate duplicates Z: 7 17.610 2.172 0.495 0.883 1.000 1.000 CB 1.600 7 residues pruned to eliminate duplicates Z: 8 9.158 2.179 0.025 0.804 1.000 0.714 CB 1.189 8 residues pruned to eliminate duplicates Z: 9 12.487 2.156 0.208 0.852 1.000 0.875 CB 1.254 9 residues pruned to eliminate duplicates Z: 11 11.696 1.870 0.399 0.789 0.900 0.800 CB 1.219 11 residues pruned to eliminate duplicates Z: 9 8.145 1.629 0.495 0.628 0.750 0.125 CB 1.398 9 residues pruned to eliminate duplicates Z: 6 6.313 2.008 -0.019 0.569 0.800 0.200 CB 1.674 6 residues pruned to eliminate duplicates Z: 7 7.420 2.059 0.183 0.558 0.833 0.000 CB 1.410 7 residues pruned to eliminate duplicates Z: 9 7.022 1.727 0.227 0.458 0.875 0.375 N 1.398 7 residues pruned to eliminate duplicates Z: 8 7.268 1.760 0.045 0.652 1.000 0.429 N 1.296 8 residues pruned to eliminate duplicates Z: 6 2.119 1.624 0.195 0.226 0.600 0.600 CB 1.121 Z: 9 4.461 1.553 0.968 0.588 0.625 0.375 CB 0.759 9 residues pruned to eliminate duplicates Z: 6 16.015 2.135 0.971 0.585 1.000 0.600 CB 1.569 8 residues pruned to eliminate duplicates Z: 6 10.445 2.030 0.593 0.645 1.000 0.600 CB 1.262 6 residues pruned to eliminate duplicates Z: 9 10.026 2.212 0.748 0.480 0.625 0.625 N 1.498 15 residues pruned to eliminate duplicates Z: 8 15.297 2.266 0.995 0.568 0.857 0.714 N 1.396 8 residues pruned to eliminate duplicates Z: 9 6.594 1.935 0.780 0.555 0.625 0.375 CB 1.027 9 residues pruned to eliminate duplicates Z: 9 6.796 2.035 0.784 0.288 0.750 0.250 CB 1.120 8 residues pruned to eliminate duplicates Z: 6 7.294 1.735 0.829 0.464 1.000 0.600 CB 1.066 5 residues pruned to eliminate duplicates Z: 12 8.904 1.736 0.538 0.529 0.818 0.364 CB 1.195 12 residues pruned to eliminate duplicates Z: 12 13.986 2.086 0.268 0.506 1.000 0.545 CA 1.584 13 residues pruned to eliminate duplicates Z: 8 14.008 1.915 0.447 0.702 1.000 0.571 CB 1.590 7 residues pruned to eliminate duplicates Z: 9 9.458 1.877 0.454 0.611 0.875 0.500 CB 1.260 9 residues pruned to eliminate duplicates Z: 14 11.178 1.948 0.308 0.388 1.000 0.308 CA 1.369 13 residues pruned to eliminate duplicates Z: 8 10.720 1.921 0.533 0.578 1.000 0.571 CB 1.276 8 residues pruned to eliminate duplicates Z: 13 7.350 1.886 0.522 0.334 0.667 0.250 CB 1.329 13 residues pruned to eliminate duplicates Z: 14 10.605 1.938 0.344 0.388 1.000 0.538 CB 1.272 14 residues pruned to eliminate duplicates Z: 13 6.887 1.749 0.099 0.342 1.000 0.417 CB 1.228 Z: 7 4.816 2.057 -0.167 0.518 1.000 0.667 CB 1.128 7 residues pruned to eliminate duplicates Z: 6 2.574 2.023 -0.277 0.440 0.800 0.600 CB 1.047 6 residues pruned to eliminate duplicates Z: 9 6.861 1.942 -0.001 0.503 1.000 0.500 CB 1.246 9 residues pruned to eliminate duplicates Z: 10 5.610 1.883 0.042 0.347 0.889 0.444 CB 1.265 10 residues pruned to eliminate duplicates Z: 9 5.881 1.853 0.162 0.393 0.875 0.625 N 1.236 9 residues pruned to eliminate duplicates Z: 6 5.860 2.156 0.096 0.663 0.800 0.800 N 1.192 6 residues pruned to eliminate duplicates Z: 12 19.270 2.160 0.632 0.725 1.000 0.545 CB 1.346 14 residues pruned to eliminate duplicates Z: 13 14.807 1.946 0.546 0.731 0.833 0.500 CB 1.385 12 residues pruned to eliminate duplicates Z: 11 12.416 1.969 0.339 0.863 0.800 0.600 N 1.366 9 residues pruned to eliminate duplicates Z: 14 19.494 1.922 0.512 0.824 1.000 0.615 N 1.406 15 residues pruned to eliminate duplicates Z: 14 20.824 1.979 0.764 0.781 0.923 0.462 N 1.399 14 residues pruned to eliminate duplicates Z: 9 13.338 2.081 0.536 0.410 1.000 0.500 CB 1.622 9 residues pruned to eliminate duplicates Z: 10 9.266 2.106 0.253 0.440 0.778 0.222 CB 1.601 10 residues pruned to eliminate duplicates Z: 11 9.459 2.039 0.497 0.379 0.900 0.300 CB 1.238 11 residues pruned to eliminate duplicates Z: 11 20.782 1.955 0.878 0.824 1.000 0.600 CB 1.352 11 residues pruned to eliminate duplicates Z: 6 5.024 1.964 -0.144 0.769 1.000 0.800 CB 1.053 6 residues pruned to eliminate duplicates Z: 11 6.967 1.649 0.753 0.540 0.700 0.600 CB 1.047 8 residues pruned to eliminate duplicates Z: 8 8.914 1.826 0.671 0.742 0.857 0.571 CB 1.037 8 residues pruned to eliminate duplicates Z: 7 11.077 1.744 1.144 0.729 0.833 0.500 CB 1.181 9 residues pruned to eliminate duplicates Z: 10 7.998 1.737 0.495 0.756 0.889 0.556 CB 0.919 10 residues pruned to eliminate duplicates Z: 7 3.170 1.672 0.234 0.410 0.667 0.500 CB 1.034 Z: 6 3.892 1.825 -0.113 0.623 1.000 0.600 CB 0.957 Z: 7 4.448 1.823 0.231 0.421 1.000 0.500 CB 0.879 6 residues pruned to eliminate duplicates Z: 6 3.320 1.990 0.312 0.226 0.800 0.200 CB 0.979 6 residues pruned to eliminate duplicates Z: 19 9.440 1.989 0.136 0.280 1.000 0.556 CB 1.262 26 residues pruned to eliminate duplicates Z: 12 7.024 2.052 0.249 0.263 0.909 0.364 CB 1.192 12 residues pruned to eliminate duplicates Z: 14 7.877 1.912 0.181 0.289 0.923 0.385 CB 1.328 14 residues pruned to eliminate duplicates Z: 21 9.114 1.934 0.274 0.276 0.850 0.350 CB 1.254 19 residues pruned to eliminate duplicates Z: 6 8.340 2.055 0.501 0.308 1.000 0.400 CB 1.497 6 residues pruned to eliminate duplicates Z: 16 8.530 1.891 0.152 0.292 0.933 0.333 CB 1.368 15 residues pruned to eliminate duplicates Z: 6 5.314 1.687 0.308 0.412 1.000 0.400 CA 1.182 6 residues pruned to eliminate duplicates Z: 19 8.264 1.998 0.171 0.198 0.889 0.444 CB 1.342 19 residues pruned to eliminate duplicates Z: 12 5.478 1.796 0.031 0.328 1.000 0.273 CB 1.078 12 residues pruned to eliminate duplicates Z: 12 3.518 1.841 0.061 0.246 0.727 0.182 CB 1.001 12 residues pruned to eliminate duplicates Z: 6 3.711 2.100 -0.062 0.368 1.000 0.200 CB 0.971 6 residues pruned to eliminate duplicates Z: 12 5.959 1.922 0.173 0.233 0.909 0.273 CB 1.197 12 residues pruned to eliminate duplicates Z: 7 8.723 1.946 0.322 0.600 0.833 0.833 N 1.510 7 residues pruned to eliminate duplicates Z: 9 3.832 1.711 0.054 0.477 0.750 0.625 CB 1.025 9 residues pruned to eliminate duplicates Z: 7 10.370 2.022 0.413 0.709 1.000 0.833 N 1.226 7 residues pruned to eliminate duplicates Z: 7 13.889 1.990 0.487 0.778 1.000 0.667 N 1.500 7 residues pruned to eliminate duplicates 193 residues left after pruning, divided into chains as follows: A: 7 B: 12 C: 9 D: 6 E: 6 F: 8 G: 9 H: 11 I: 9 J: 9 K: 9 L: 10 M: 10 N: 12 O: 14 P: 13 Q: 9 R: 23 S: 7 CC for partial structure against native data = 11.58 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.520, Connect. = 0.636 for dens.mod. cycle 1 = 0.300, Contrast = 0.602, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.625, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.607, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.599, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.597, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.595, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3029 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 553 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 12.554 1.878 0.551 0.801 1.000 1.000 CA 1.352 B: 6 7.360 1.874 0.544 0.632 0.800 0.600 CB 1.256 7 1.307 1.829 0.347 0.295 0.667 0.333 CB 0.408 ? C: 6 4.292 1.771 0.510 0.298 0.600 0.400 N 1.500 D: 9 4.641 1.656 0.719 0.376 0.625 0.500 CB 1.053 E: 8 7.663 1.844 0.470 0.736 0.857 0.714 CB 1.008 F: 9 10.406 2.002 0.158 0.744 1.000 0.750 CB 1.275 G: 8 3.449 1.769 0.584 0.363 0.571 0.286 CB 0.944 H: 6 4.176 1.719 0.273 0.404 0.800 0.800 CB 1.179 I: 11 16.017 2.059 0.536 0.818 1.000 0.600 N 1.215 J: 6 8.267 1.657 0.452 0.587 1.000 0.600 C 1.414 K: 6 8.731 2.189 -0.076 0.848 1.000 0.800 CB 1.431 5 residues pruned to eliminate duplicates L: 6 9.193 2.016 0.206 0.802 1.000 1.000 N 1.299 M: 7 5.150 1.784 0.413 0.377 0.667 0.500 N 1.426 N: 6 4.336 1.743 0.643 0.332 0.800 0.400 CB 1.017 O: 7 6.532 2.203 0.695 0.391 0.667 0.500 CB 1.203 P: 6 5.537 1.701 0.322 0.581 1.000 0.800 CB 1.019 Q: 7 2.037 1.875 0.156 0.083 0.833 0.500 CB 0.790 R: 11 16.387 2.037 0.395 0.831 0.900 0.800 CB 1.522 10 residues pruned to eliminate duplicates S: 7 3.195 1.471 0.254 0.524 0.833 0.500 N 0.829 T: 8 8.907 2.058 0.070 0.557 1.000 0.429 CB 1.446 U: 7 5.222 1.930 -0.101 0.644 0.833 0.667 CB 1.288 V: 7 2.907 1.772 -0.173 0.315 0.833 0.500 CB 1.191 W: 8 9.304 1.883 0.021 0.769 1.000 0.857 CA 1.442 X: 7 4.884 1.950 0.252 0.404 0.667 0.500 CA 1.354 Y: 8 9.381 1.934 0.196 0.858 1.000 0.714 N 1.129 6 residues pruned to eliminate duplicates Z: 6 5.977 1.562 0.593 0.735 1.000 0.600 CB 0.870 Z: 8 5.042 1.872 0.210 0.429 0.857 0.571 CB 1.057 Z: 6 3.876 1.704 0.113 0.333 1.000 0.800 CB 1.097 Z: 10 9.070 1.787 0.232 0.887 1.000 0.778 CB 0.990 9 residues pruned to eliminate duplicates Z: 8 6.710 1.877 0.164 0.259 1.000 0.429 CB 1.529 5 residues pruned to eliminate duplicates Z: 6 6.301 1.703 0.679 0.360 0.800 0.600 CA 1.432 6 residues pruned to eliminate duplicates Z: 7 4.059 1.784 0.484 0.505 0.667 0.333 O 0.935 Z: 9 7.979 1.947 0.071 0.500 0.875 0.375 N 1.547 Z: 6 7.475 2.028 0.365 0.419 0.800 0.600 N 1.643 Z: 9 4.364 1.917 -0.078 0.402 0.875 0.625 CB 1.106 Z: 8 4.763 1.646 0.522 0.191 0.857 0.286 CB 1.214 8 residues pruned to eliminate duplicates Z: 7 4.930 1.672 0.277 0.510 0.833 0.833 CB 1.121 7 residues pruned to eliminate duplicates Z: 7 3.446 1.776 0.078 0.389 0.833 0.333 CB 0.992 7 residues pruned to eliminate duplicates 7 1.683 1.618 0.030 0.297 0.500 0.500 CB 1.035 ? Z: 7 3.299 1.661 0.423 0.292 0.667 0.333 CB 1.080 Z: 6 6.706 1.837 0.667 0.449 0.800 0.600 CB 1.289 Z: 10 6.519 2.022 0.389 0.329 0.667 0.444 N 1.400 Z: 6 4.220 1.682 0.228 0.457 0.800 0.600 CB 1.194 Z: 7 6.722 1.789 0.908 0.624 0.833 0.500 N 0.858 7 residues pruned to eliminate duplicates Z: 10 6.045 1.652 0.772 0.296 0.778 0.444 CB 1.111 Z: 6 7.059 1.795 0.177 0.697 1.000 0.800 CB 1.248 Z: 6 3.272 1.476 0.774 0.311 0.800 0.400 O 0.862 Z: 8 4.628 1.896 0.061 0.342 0.714 0.286 CB 1.445 Z: 10 6.246 1.688 0.359 0.392 0.889 0.556 CB 1.144 Z: 13 9.529 1.898 0.694 0.350 0.750 0.250 CB 1.341 Z: 7 7.091 2.353 0.378 0.573 0.833 0.667 CB 0.998 Z: 6 3.358 1.716 0.356 0.551 0.600 0.400 CB 1.024 Z: 11 4.290 1.574 0.096 0.318 0.800 0.600 N 1.202 11 residues pruned to eliminate duplicates Z: 8 7.221 1.878 0.204 0.514 0.857 0.571 CB 1.388 Z: 8 2.741 1.376 0.554 0.507 0.857 0.429 CB 0.561 Z: 8 7.858 1.788 0.198 0.659 0.857 0.429 CB 1.395 8 residues pruned to eliminate duplicates Z: 10 5.859 1.627 0.211 0.445 0.889 0.222 CB 1.180 Z: 6 3.504 1.455 0.021 0.758 0.800 0.600 CB 1.048 Z: 6 3.539 1.425 0.585 0.458 0.800 0.200 O 0.914 Z: 6 6.666 2.052 0.261 0.778 0.800 0.800 N 1.127 6 residues pruned to eliminate duplicates Z: 10 5.560 1.467 0.449 0.369 0.778 0.444 CA 1.290 10 residues pruned to eliminate duplicates Z: 11 4.151 1.704 0.021 0.355 0.800 0.600 N 1.103 8 residues pruned to eliminate duplicates Z: 9 4.438 1.598 0.137 0.322 1.000 0.500 CB 1.050 9 residues pruned to eliminate duplicates Z: 9 7.802 1.877 0.319 0.403 0.750 0.500 O 1.646 8 residues pruned to eliminate duplicates Z: 7 5.531 1.782 0.767 0.769 0.667 0.333 N 0.848 Z: 7 4.440 1.311 0.757 0.249 1.000 0.833 CB 1.050 Z: 7 4.817 1.753 0.539 0.446 0.833 0.500 N 0.925 Z: 6 4.583 1.578 0.536 0.335 0.800 0.400 O 1.265 Z: 9 4.401 1.658 0.199 0.460 0.750 0.625 CB 1.086 5 residues pruned to eliminate duplicates Z: 9 4.865 1.808 0.137 0.422 0.750 0.375 N 1.210 9 residues pruned to eliminate duplicates Z: 6 3.834 1.560 0.438 0.679 1.000 0.600 CB 0.648 Z: 6 2.335 1.915 0.042 0.332 0.600 0.400 N 1.048 Z: 6 6.722 2.172 0.028 0.594 1.000 1.000 CA 1.231 6 residues pruned to eliminate duplicates Z: 9 6.249 1.977 0.016 0.446 0.875 0.500 N 1.329 7 residues pruned to eliminate duplicates 6 1.572 1.525 0.392 0.389 0.600 0.600 CB 0.621 ? Z: 6 4.878 1.752 0.254 0.456 0.800 0.800 CA 1.298 Z: 7 4.233 1.459 0.821 0.326 0.667 0.500 N 1.181 Z: 7 5.770 1.702 0.183 0.475 1.000 0.500 CB 1.200 8 residues pruned to eliminate duplicates Z: 6 3.291 1.258 0.946 0.757 0.600 0.200 CB 0.797 Z: 7 3.345 1.623 0.135 0.168 0.833 0.333 N 1.332 Z: 9 2.690 1.523 0.239 0.318 0.625 0.375 CB 0.987 Z: 6 2.568 1.675 0.135 0.414 0.600 0.200 O 1.102 Z: 8 2.149 1.518 0.351 0.071 0.714 0.286 CB 0.970 Z: 6 3.963 1.341 0.311 0.824 1.000 1.000 CB 0.761 Z: 7 4.631 1.360 0.620 0.649 0.833 0.667 O 0.896 Z: 7 6.836 1.693 0.241 0.515 1.000 0.500 N 1.309 6 residues pruned to eliminate duplicates Z: 16 7.781 1.918 0.280 0.287 0.800 0.333 CB 1.301 18 residues pruned to eliminate duplicates Z: 7 3.543 1.469 0.674 0.345 0.667 0.333 N 1.045 8 1.807 1.637 0.361 0.148 0.714 0.429 CB 0.662 ? 6 1.205 1.488 0.202 0.293 0.600 0.600 N 0.633 ? Z: 7 2.417 1.266 0.359 0.359 0.833 0.500 CB 0.801 Z: 8 2.779 1.610 0.074 0.424 0.571 0.286 CB 1.150 6 0.679 1.060 0.591 0.278 0.600 0.600 O 0.386 ? Z: 6 2.649 1.472 0.261 0.469 0.800 0.800 CB 0.823 Using tripeptides from previous cycle as seeds Z: 6 8.236 1.684 0.690 0.453 1.000 1.000 N 1.358 Z: 6 5.544 1.519 0.794 0.279 1.000 0.200 CB 1.168 6 residues pruned to eliminate duplicates Z: 9 5.105 1.780 0.145 0.341 0.875 0.375 N 1.203 9 residues pruned to eliminate duplicates Z: 6 6.679 1.739 0.841 0.134 1.000 0.200 CB 1.470 Z: 6 4.294 1.566 0.679 0.260 0.800 0.600 O 1.201 Z: 7 5.528 1.833 0.070 0.364 0.833 0.833 CB 1.598 15 residues pruned to eliminate duplicates Z: 7 3.957 1.834 0.562 0.354 0.667 0.500 CB 0.991 7 residues pruned to eliminate duplicates Z: 7 7.840 2.127 0.282 0.385 0.833 0.667 N 1.592 7 residues pruned to eliminate duplicates Z: 6 6.986 1.793 0.303 0.578 0.800 0.800 C 1.551 6 residues pruned to eliminate duplicates Z: 7 6.190 1.397 0.485 0.642 1.000 1.000 O 1.067 7 residues pruned to eliminate duplicates Z: 11 8.172 1.740 0.424 0.283 1.000 0.600 CB 1.333 11 residues pruned to eliminate duplicates Z: 8 8.510 1.739 0.354 0.434 1.000 0.571 CA 1.463 8 residues pruned to eliminate duplicates Z: 8 4.446 1.518 0.256 0.441 1.000 0.429 N 0.936 8 residues pruned to eliminate duplicates Z: 9 6.803 1.888 0.252 0.283 1.000 0.250 N 1.299 9 residues pruned to eliminate duplicates Z: 9 8.744 1.848 0.423 0.314 1.000 0.375 N 1.444 17 residues pruned to eliminate duplicates Z: 7 5.481 2.119 0.573 0.206 0.833 0.667 CA 1.141 6 residues pruned to eliminate duplicates Z: 7 7.551 1.958 0.130 0.515 1.000 0.500 CA 1.373 Z: 6 12.567 1.974 0.841 0.471 1.000 0.800 CA 1.592 23 residues pruned to eliminate duplicates Z: 11 13.503 1.826 0.391 0.877 1.000 0.800 CB 1.221 10 residues pruned to eliminate duplicates Z: 10 9.703 1.954 0.123 0.825 0.889 0.556 N 1.251 10 residues pruned to eliminate duplicates Z: 7 9.288 2.190 0.149 0.701 1.000 0.833 N 1.255 9 residues pruned to eliminate duplicates Z: 10 8.192 1.805 0.674 0.729 0.667 0.556 N 1.103 10 residues pruned to eliminate duplicates Z: 6 5.955 2.139 0.020 0.680 1.000 0.800 N 1.034 6 residues pruned to eliminate duplicates Z: 6 9.400 2.081 0.246 0.744 1.000 0.600 CB 1.303 6 residues pruned to eliminate duplicates Z: 6 8.181 1.991 0.219 0.507 1.000 0.600 N 1.497 Z: 9 15.626 2.119 0.450 0.869 1.000 0.750 CB 1.313 16 residues pruned to eliminate duplicates Z: 7 5.068 1.777 0.323 0.573 0.667 0.167 N 1.230 Z: 7 5.353 1.794 0.022 0.545 0.833 0.000 N 1.369 6 residues pruned to eliminate duplicates Z: 7 5.769 1.770 0.022 0.617 0.833 0.167 N 1.400 7 residues pruned to eliminate duplicates Z: 9 10.602 1.743 0.587 0.495 1.000 0.250 N 1.362 8 residues pruned to eliminate duplicates Z: 11 6.273 1.462 0.458 0.405 0.900 0.200 O 1.142 9 residues pruned to eliminate duplicates Z: 10 8.251 1.508 0.575 0.495 1.000 0.333 CB 1.163 11 residues pruned to eliminate duplicates Z: 8 8.725 2.023 0.753 0.578 0.571 0.429 N 1.510 6 residues pruned to eliminate duplicates Z: 6 6.064 1.845 0.815 0.753 0.600 0.200 CB 1.077 6 residues pruned to eliminate duplicates Z: 19 7.442 1.808 0.522 0.369 0.778 0.333 CB 0.943 21 residues pruned to eliminate duplicates Z: 8 14.147 2.276 0.945 0.594 0.857 0.571 N 1.288 13 residues pruned to eliminate duplicates Z: 9 11.324 2.112 0.969 0.590 0.875 0.750 N 1.009 9 residues pruned to eliminate duplicates Z: 9 16.027 2.238 1.239 0.487 0.875 0.250 N 1.310 9 residues pruned to eliminate duplicates Z: 6 7.026 1.725 0.856 0.692 1.000 0.400 CA 0.823 4 residues pruned to eliminate duplicates Z: 6 6.607 1.784 0.788 0.423 1.000 0.400 CA 1.003 6 residues pruned to eliminate duplicates Z: 12 11.238 1.861 0.468 0.555 0.727 0.455 N 1.616 20 residues pruned to eliminate duplicates Z: 9 13.556 2.146 0.441 0.597 0.875 0.500 N 1.614 11 residues pruned to eliminate duplicates Z: 8 8.200 1.975 0.339 0.596 0.714 0.429 N 1.498 8 residues pruned to eliminate duplicates Z: 12 13.784 2.142 0.513 0.419 0.909 0.273 CB 1.535 16 residues pruned to eliminate duplicates Z: 7 16.362 2.266 0.453 0.682 1.000 0.500 CA 1.716 7 residues pruned to eliminate duplicates Z: 9 11.936 1.864 0.805 0.606 0.875 0.375 CB 1.296 9 residues pruned to eliminate duplicates Z: 12 9.382 2.015 0.412 0.486 0.727 0.455 CA 1.387 12 residues pruned to eliminate duplicates Z: 13 10.982 1.945 0.679 0.425 0.750 0.250 CB 1.399 13 residues pruned to eliminate duplicates Z: 11 15.299 2.056 0.588 0.538 1.000 0.700 N 1.428 10 residues pruned to eliminate duplicates Z: 10 14.462 2.034 1.042 0.801 0.778 0.556 N 1.147 12 residues pruned to eliminate duplicates Z: 10 16.613 2.106 0.704 0.862 1.000 1.000 CB 1.133 10 residues pruned to eliminate duplicates Z: 6 10.538 2.191 0.539 0.623 1.000 0.600 CB 1.244 6 residues pruned to eliminate duplicates Z: 10 16.526 2.103 0.658 0.680 1.000 0.778 CB 1.338 10 residues pruned to eliminate duplicates Z: 11 18.367 2.055 0.629 0.763 0.900 0.400 CB 1.526 11 residues pruned to eliminate duplicates Z: 14 18.514 1.982 0.557 0.734 0.923 0.538 CB 1.461 13 residues pruned to eliminate duplicates Z: 13 12.745 1.842 0.849 0.867 0.667 0.500 CB 1.185 13 residues pruned to eliminate duplicates Z: 8 8.096 1.910 0.374 0.526 1.000 0.429 CB 1.137 7 residues pruned to eliminate duplicates Z: 12 19.959 2.159 0.814 0.759 0.818 0.545 N 1.492 13 residues pruned to eliminate duplicates Z: 13 18.031 1.898 1.023 0.754 0.833 0.333 CB 1.296 12 residues pruned to eliminate duplicates Z: 10 13.945 1.810 0.751 0.774 0.889 0.444 CB 1.295 Z: 7 8.869 1.933 0.445 0.810 0.833 0.667 CB 1.187 7 residues pruned to eliminate duplicates Z: 10 11.523 1.810 0.353 0.772 1.000 0.778 CB 1.233 9 residues pruned to eliminate duplicates Z: 10 10.978 1.899 0.222 0.794 0.889 0.778 CB 1.370 10 residues pruned to eliminate duplicates Z: 12 9.992 1.996 0.447 0.282 1.000 0.364 CB 1.334 12 residues pruned to eliminate duplicates Z: 15 9.244 2.000 0.241 0.250 0.929 0.357 CB 1.431 12 residues pruned to eliminate duplicates Z: 6 2.370 1.995 -0.112 0.162 1.000 0.400 CB 0.904 6 residues pruned to eliminate duplicates Z: 20 9.580 2.017 0.332 0.296 0.842 0.368 CB 1.220 15 residues pruned to eliminate duplicates Z: 7 5.863 1.940 0.266 0.310 1.000 0.333 CB 1.203 7 residues pruned to eliminate duplicates Z: 17 6.991 1.898 0.240 0.194 0.812 0.312 CB 1.318 17 residues pruned to eliminate duplicates Z: 9 4.898 1.962 0.398 0.275 0.625 0.375 CB 1.304 9 residues pruned to eliminate duplicates Z: 15 8.100 2.008 0.297 0.252 0.786 0.500 CB 1.408 15 residues pruned to eliminate duplicates Z: 22 9.028 1.867 0.309 0.282 0.857 0.333 CB 1.202 20 residues pruned to eliminate duplicates Z: 8 9.479 1.869 0.113 0.673 1.000 0.714 N 1.469 8 residues pruned to eliminate duplicates Z: 9 6.783 1.835 0.516 0.539 0.875 0.375 CB 0.948 9 residues pruned to eliminate duplicates Z: 8 8.327 1.950 0.323 0.706 0.857 0.429 N 1.180 8 residues pruned to eliminate duplicates Z: 7 13.764 2.101 0.456 0.800 1.000 0.833 N 1.413 8 residues pruned to eliminate duplicates Z: 9 7.379 1.804 0.151 0.736 0.875 0.625 N 1.161 9 residues pruned to eliminate duplicates 185 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 12 D: 6 E: 7 F: 6 G: 10 H: 6 I: 10 J: 8 K: 8 L: 9 M: 10 N: 16 O: 12 P: 13 Q: 11 R: 22 S: 7 CC for partial structure against native data = 12.39 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.531, Connect. = 0.637 for dens.mod. cycle 1 = 0.300, Contrast = 0.609, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.628, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.617, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.608, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.597, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2998 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 543 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 6 1.666 1.904 0.152 0.298 0.800 0.400 CB 0.532 ? A: 7 7.712 1.852 0.543 0.674 0.667 0.667 N 1.408 B: 10 8.507 1.956 0.699 0.616 0.778 0.444 CB 0.983 C: 6 8.368 1.687 0.972 0.681 0.800 0.600 CB 1.191 D: 6 4.005 1.767 0.372 0.420 0.800 0.200 CB 1.003 E: 8 11.338 1.772 1.113 0.709 0.857 0.429 CB 1.105 7 residues pruned to eliminate duplicates F: 8 7.686 2.066 0.177 0.881 0.857 0.857 CB 1.010 G: 6 4.485 1.738 0.401 0.432 0.800 0.800 CB 1.105 H: 10 4.190 1.602 0.051 0.448 0.667 0.556 N 1.313 I: 7 4.102 1.900 -0.219 0.337 1.000 0.500 CB 1.349 J: 8 2.852 1.628 0.243 0.295 0.714 0.571 CB 0.938 K: 7 6.317 1.680 0.216 0.847 1.000 0.500 CB 0.937 L: 8 4.704 2.035 0.153 0.439 0.571 0.571 CB 1.412 M: 10 3.957 1.676 0.012 0.293 0.778 0.222 CA 1.261 N: 8 10.914 1.947 0.363 0.880 1.000 0.714 N 1.127 O: 6 5.633 1.889 0.441 0.465 0.800 0.800 CB 1.199 P: 9 4.239 1.957 0.188 0.334 0.875 0.250 CB 0.883 Q: 11 5.491 1.731 0.132 0.412 0.800 0.400 CB 1.214 R: 6 5.400 1.944 0.036 0.485 0.800 0.400 CA 1.522 S: 8 5.043 1.758 0.641 0.321 0.714 0.571 CB 1.126 T: 10 11.151 1.883 0.812 0.617 0.889 0.667 CB 1.097 7 residues pruned to eliminate duplicates U: 7 3.252 1.465 0.073 0.328 0.833 0.333 CA 1.224 V: 6 8.799 1.812 0.634 0.618 1.000 0.600 CB 1.188 W: 7 3.853 1.727 -0.066 0.466 0.833 0.500 N 1.212 7 residues pruned to eliminate duplicates X: 10 5.105 1.891 0.162 0.317 0.667 0.444 N 1.422 Y: 12 4.718 1.903 -0.102 0.399 0.909 0.455 CB 1.019 Z: 6 3.204 1.846 0.233 0.647 0.600 0.600 CB 0.914 Z: 8 5.313 1.407 1.380 0.380 0.571 0.429 CB 1.192 Z: 7 5.114 1.705 0.241 0.372 0.833 0.500 N 1.358 7 residues pruned to eliminate duplicates Z: 10 6.274 1.717 0.440 0.333 0.778 0.556 CB 1.306 Z: 8 3.759 1.340 0.395 0.638 0.857 0.714 CB 0.779 Z: 6 10.252 1.765 0.469 0.751 1.000 0.800 O 1.413 Z: 8 8.746 1.798 0.412 0.786 1.000 0.714 N 1.012 Z: 6 6.447 1.839 0.180 0.580 0.800 0.600 O 1.538 8 residues pruned to eliminate duplicates 6 1.095 1.423 0.243 0.296 0.600 0.400 CB 0.580 ? Z: 8 5.121 1.685 0.653 0.497 0.714 0.286 N 0.975 Z: 8 6.263 1.711 0.473 0.531 0.714 0.571 CB 1.276 Z: 6 5.463 1.519 0.478 0.511 1.000 0.600 N 1.076 Z: 6 4.507 1.584 0.128 0.487 1.000 0.600 N 1.142 5 residues pruned to eliminate duplicates Z: 6 4.735 1.636 0.527 0.519 0.800 0.600 CB 1.040 Z: 8 2.283 1.557 0.456 0.324 0.571 0.429 CB 0.809 Z: 6 2.054 1.503 0.532 0.286 0.800 0.400 CB 0.635 Z: 6 2.977 1.691 -0.039 0.469 0.800 0.800 CB 1.056 Z: 8 2.814 1.637 0.818 0.252 0.571 0.429 N 0.831 Z: 8 4.457 1.886 -0.035 0.317 0.857 0.571 N 1.321 8 residues pruned to eliminate duplicates Z: 7 5.049 1.684 0.803 0.377 0.667 0.500 CB 1.161 Z: 6 8.720 2.106 0.296 0.861 1.000 1.000 CB 1.050 Z: 7 3.750 1.274 0.375 0.393 1.000 0.500 CB 0.979 Z: 6 2.234 1.559 0.093 0.488 0.800 0.800 CB 0.742 6 residues pruned to eliminate duplicates Z: 6 10.780 1.874 0.502 0.663 1.000 0.600 CB 1.473 6 1.388 1.621 0.601 0.453 0.600 0.400 CB 0.418 ? Z: 9 7.568 1.902 0.517 0.295 0.875 0.625 N 1.332 Z: 6 4.796 1.765 0.363 0.388 1.000 0.600 CB 1.005 Z: 7 2.775 1.468 0.227 0.304 0.833 0.333 CB 0.939 7 residues pruned to eliminate duplicates Z: 7 3.145 1.652 0.236 0.287 0.667 0.333 CB 1.198 Z: 7 4.175 1.696 0.367 0.310 0.667 0.500 CB 1.362 Z: 10 3.465 1.504 0.479 0.138 0.778 0.333 CB 1.046 Z: 6 5.386 1.542 0.564 0.587 1.000 0.600 N 0.919 Z: 8 15.149 2.155 0.455 0.736 0.857 0.857 N 1.724 Z: 8 5.667 1.680 0.410 0.476 0.857 0.571 N 1.081 Z: 6 6.346 1.685 0.616 0.486 0.800 0.600 CA 1.322 Z: 6 2.572 1.420 0.168 0.411 0.800 0.600 CB 0.952 Z: 6 3.189 1.250 0.600 0.420 1.000 0.600 N 0.775 Z: 6 3.647 1.614 0.255 0.676 0.800 0.800 CB 0.856 5 residues pruned to eliminate duplicates Z: 8 10.840 2.144 0.492 0.399 0.857 0.429 CA 1.663 Z: 8 4.365 1.379 0.180 0.340 1.000 0.857 CB 1.207 Z: 7 9.774 1.970 0.223 0.761 1.000 0.833 CB 1.313 7 residues pruned to eliminate duplicates Z: 7 4.367 1.644 0.439 0.455 0.833 0.500 CB 0.947 Z: 9 5.241 1.901 0.110 0.301 1.000 0.250 CB 1.096 9 residues pruned to eliminate duplicates Z: 7 3.831 1.369 0.344 0.421 0.833 0.667 CA 1.108 7 residues pruned to eliminate duplicates Z: 8 5.988 1.988 -0.079 0.877 0.857 0.857 CB 1.047 8 residues pruned to eliminate duplicates Z: 7 9.145 1.723 0.698 0.530 1.000 0.500 CB 1.239 6 residues pruned to eliminate duplicates Z: 7 4.156 1.647 0.582 0.740 0.667 0.333 CB 0.787 8 residues pruned to eliminate duplicates Z: 6 4.055 1.388 0.812 0.798 0.800 0.600 CB 0.694 Z: 7 5.517 1.855 0.347 0.459 0.833 0.500 CB 1.128 7 residues pruned to eliminate duplicates Z: 7 3.865 1.771 0.053 0.308 0.667 0.500 O 1.569 Z: 7 3.000 1.460 0.429 0.392 0.833 0.500 CB 0.790 Z: 7 2.504 1.642 0.670 0.247 0.500 0.333 CB 0.998 Z: 6 2.974 1.645 0.257 0.804 0.800 0.600 CB 0.617 Z: 7 3.055 1.391 0.638 0.224 0.667 0.333 N 1.134 Z: 8 6.573 1.836 0.924 0.399 0.714 0.571 CB 1.096 6 1.503 1.464 0.278 0.196 0.600 0.200 N 0.861 ? Z: 8 3.809 1.374 0.611 0.293 0.857 0.429 O 0.957 Z: 6 3.654 1.594 0.506 0.392 0.800 0.400 N 0.954 Z: 6 4.036 1.667 0.115 0.602 0.800 0.600 CB 1.102 Z: 6 5.628 1.198 1.204 0.679 1.000 0.400 O 0.808 Z: 7 4.362 1.690 0.342 0.514 0.667 0.333 CB 1.161 Z: 6 4.840 1.435 0.440 0.546 0.800 0.600 O 1.252 Z: 7 4.587 1.767 0.589 0.540 0.667 0.333 CB 0.962 Z: 7 2.319 1.574 0.231 0.247 0.667 0.500 CB 0.981 Z: 11 12.944 1.887 0.524 0.682 0.900 0.400 N 1.338 Z: 6 2.095 1.276 0.543 0.421 0.600 0.400 N 0.860 Z: 12 11.862 2.030 0.589 0.767 0.727 0.545 CB 1.203 22 residues pruned to eliminate duplicates Z: 7 3.326 1.344 0.464 0.605 0.667 0.333 O 0.937 8 1.747 1.172 0.489 0.306 0.571 0.429 CB 0.820 ? Z: 6 4.234 1.808 0.466 0.589 0.600 0.400 CB 1.094 Z: 6 3.420 1.616 0.564 0.294 0.600 0.400 CB 1.270 Z: 7 4.489 1.122 1.037 0.582 1.000 0.667 O 0.742 Z: 6 6.544 1.875 1.175 0.474 0.600 0.400 CB 1.228 Z: 9 3.005 1.566 0.439 0.309 0.625 0.375 N 0.933 9 residues pruned to eliminate duplicates Z: 8 2.930 1.514 -0.056 0.315 0.857 0.571 CB 1.109 8 residues pruned to eliminate duplicates 6 1.464 1.069 0.488 0.298 0.800 0.400 CA 0.645 ? Z: 9 2.984 1.509 0.153 0.408 0.625 0.375 CB 1.068 Z: 6 2.101 1.385 0.102 0.423 0.600 0.600 CB 1.112 Z: 6 2.308 1.319 0.432 0.326 0.600 0.400 N 1.103 Z: 7 4.172 1.419 0.272 0.690 0.833 0.833 N 0.952 Using tripeptides from previous cycle as seeds Z: 11 3.905 1.465 0.296 0.115 0.800 0.300 CB 1.321 6 residues pruned to eliminate duplicates Z: 6 4.560 1.684 0.139 0.243 1.000 0.400 N 1.431 6 residues pruned to eliminate duplicates Z: 7 2.901 1.605 0.261 0.346 0.667 0.500 CB 1.037 7 residues pruned to eliminate duplicates Z: 6 6.730 1.535 0.746 0.609 0.800 0.800 CB 1.266 Z: 6 3.694 1.594 0.121 0.534 0.800 0.400 CB 1.118 6 residues pruned to eliminate duplicates Z: 11 4.689 1.769 0.251 0.412 0.700 0.400 CB 1.049 10 residues pruned to eliminate duplicates Z: 7 3.070 1.463 0.105 0.241 1.000 0.667 N 1.046 7 residues pruned to eliminate duplicates Z: 9 5.278 1.627 0.230 0.277 0.875 0.375 CB 1.372 11 residues pruned to eliminate duplicates Z: 6 6.391 1.730 0.216 0.438 1.000 0.600 O 1.448 6 residues pruned to eliminate duplicates Z: 6 5.201 1.829 0.575 0.300 0.800 0.400 N 1.262 13 residues pruned to eliminate duplicates Z: 8 5.014 1.682 0.384 0.239 0.857 0.429 CB 1.286 Z: 6 7.520 1.883 0.617 0.252 1.000 0.400 CB 1.467 8 residues pruned to eliminate duplicates Z: 8 6.728 1.792 0.134 0.512 0.857 0.714 CB 1.443 7 residues pruned to eliminate duplicates Z: 8 6.144 1.699 0.241 0.417 0.857 0.286 CB 1.403 7 residues pruned to eliminate duplicates Z: 6 3.563 1.865 0.268 0.456 0.600 0.000 CB 1.174 5 residues pruned to eliminate duplicates Z: 9 4.898 1.669 0.171 0.364 0.875 0.500 CA 1.172 6 1.773 1.374 0.378 0.611 0.600 0.600 N 0.628 ? Z: 9 17.062 2.107 0.626 0.899 1.000 1.000 CB 1.258 8 residues pruned to eliminate duplicates Z: 8 14.105 2.010 0.684 0.907 1.000 1.000 CB 1.119 8 residues pruned to eliminate duplicates Z: 10 13.005 1.967 0.451 0.725 1.000 0.889 CB 1.239 10 residues pruned to eliminate duplicates Z: 10 11.855 1.939 0.530 0.775 0.889 0.667 CB 1.175 10 residues pruned to eliminate duplicates Z: 9 7.126 1.984 0.173 0.688 0.750 0.625 CB 1.216 9 residues pruned to eliminate duplicates Z: 9 10.419 1.943 0.750 0.744 1.000 1.000 CB 0.871 8 residues pruned to eliminate duplicates Z: 10 14.283 1.922 0.539 0.897 1.000 0.778 CB 1.152 11 residues pruned to eliminate duplicates Z: 6 11.471 2.323 0.369 0.536 1.000 0.000 CB 1.557 6 residues pruned to eliminate duplicates Z: 9 4.007 1.677 0.307 0.405 0.750 0.250 CB 0.952 8 residues pruned to eliminate duplicates Z: 7 6.773 1.945 -0.213 0.691 1.000 0.333 CB 1.517 7 residues pruned to eliminate duplicates Z: 7 10.679 2.177 0.378 0.537 0.833 0.333 CB 1.682 7 residues pruned to eliminate duplicates Z: 8 5.274 1.839 0.162 0.297 0.714 0.429 O 1.638 8 residues pruned to eliminate duplicates Z: 10 8.502 1.946 0.360 0.458 0.778 0.333 CB 1.438 8 residues pruned to eliminate duplicates Z: 11 5.901 1.534 0.514 0.415 0.700 0.300 N 1.254 10 residues pruned to eliminate duplicates Z: 10 6.872 1.744 0.510 0.566 0.667 0.333 CB 1.224 7 residues pruned to eliminate duplicates Z: 8 10.189 2.190 0.545 0.538 0.857 0.429 CA 1.279 7 residues pruned to eliminate duplicates Z: 8 11.580 2.207 0.930 0.565 0.714 0.571 N 1.351 8 residues pruned to eliminate duplicates Z: 10 6.722 2.063 0.604 0.400 0.667 0.667 N 1.128 10 residues pruned to eliminate duplicates Z: 9 9.240 2.162 0.480 0.434 0.875 0.500 CB 1.250 18 residues pruned to eliminate duplicates Z: 8 10.080 2.160 0.872 0.435 0.714 0.286 CB 1.411 Z: 8 6.240 1.527 0.601 0.457 1.000 0.429 CB 1.009 6 residues pruned to eliminate duplicates Z: 6 2.403 1.495 0.569 0.157 0.800 0.400 N 0.872 Z: 10 11.794 1.843 0.547 0.633 0.889 0.667 N 1.369 4 residues pruned to eliminate duplicates Z: 8 8.420 1.877 0.500 0.695 0.714 0.571 CB 1.324 8 residues pruned to eliminate duplicates Z: 13 13.826 1.980 0.788 0.337 1.000 0.417 CB 1.346 29 residues pruned to eliminate duplicates Z: 8 6.631 1.960 0.175 0.527 0.857 0.429 CB 1.237 8 residues pruned to eliminate duplicates Z: 9 7.116 2.118 0.443 0.356 0.625 0.500 CB 1.539 9 residues pruned to eliminate duplicates Z: 9 6.569 1.956 0.393 0.407 0.750 0.375 CB 1.253 9 residues pruned to eliminate duplicates Z: 7 4.417 1.838 0.582 0.257 0.667 0.000 CB 1.229 Z: 9 20.007 2.284 0.688 0.835 0.875 0.250 CB 1.571 18 residues pruned to eliminate duplicates Z: 12 18.992 2.111 0.840 0.715 0.909 0.273 CB 1.335 12 residues pruned to eliminate duplicates Z: 11 19.120 2.197 0.352 0.832 1.000 0.800 CB 1.528 11 residues pruned to eliminate duplicates Z: 15 13.814 1.976 0.635 0.628 0.929 0.429 CB 1.091 15 residues pruned to eliminate duplicates Z: 10 17.529 1.924 1.276 0.749 0.778 0.222 CB 1.373 10 residues pruned to eliminate duplicates Z: 10 9.728 2.163 0.970 0.578 0.778 0.333 CB 0.908 10 residues pruned to eliminate duplicates Z: 12 14.182 2.154 0.777 0.569 0.818 0.182 CB 1.278 19 residues pruned to eliminate duplicates Z: 12 27.271 2.215 0.885 0.801 1.000 0.636 CB 1.513 13 residues pruned to eliminate duplicates Z: 11 17.716 1.968 0.979 0.699 0.800 0.500 CB 1.499 10 residues pruned to eliminate duplicates Z: 13 24.616 2.193 0.800 0.794 1.000 0.583 CB 1.391 13 residues pruned to eliminate duplicates Z: 11 10.907 1.844 0.350 0.704 0.800 0.700 CB 1.438 8 residues pruned to eliminate duplicates Z: 10 8.293 1.643 0.756 0.666 0.889 0.333 CB 0.925 10 residues pruned to eliminate duplicates Z: 13 8.766 1.679 0.166 0.707 0.917 0.583 CB 1.169 12 residues pruned to eliminate duplicates Z: 11 11.447 1.814 0.441 0.704 0.900 0.300 CB 1.278 12 residues pruned to eliminate duplicates Z: 9 6.678 1.458 0.857 0.740 0.875 0.625 CB 0.804 9 residues pruned to eliminate duplicates Z: 7 6.784 1.784 0.151 0.691 0.833 0.500 N 1.360 6 residues pruned to eliminate duplicates Z: 7 7.273 1.931 0.383 0.803 0.833 0.333 CB 1.024 8 residues pruned to eliminate duplicates Z: 6 4.206 1.856 0.383 0.373 0.800 0.200 CB 1.049 5 residues pruned to eliminate duplicates Z: 6 2.318 1.937 -0.174 0.370 0.600 0.000 CB 1.240 6 residues pruned to eliminate duplicates Z: 11 4.687 1.968 0.054 0.312 0.900 0.100 CB 0.978 11 residues pruned to eliminate duplicates Z: 9 5.198 2.003 0.263 0.347 0.750 0.375 CB 1.143 9 residues pruned to eliminate duplicates Z: 10 4.420 1.906 0.151 0.304 0.889 0.222 CB 0.940 10 residues pruned to eliminate duplicates Z: 12 6.378 1.986 -0.046 0.377 1.000 0.364 CB 1.158 8 residues pruned to eliminate duplicates Z: 8 7.277 1.859 0.208 0.389 1.000 0.429 CA 1.379 Z: 6 11.754 2.051 0.380 0.698 1.000 0.600 N 1.550 6 residues pruned to eliminate duplicates Z: 7 6.388 1.820 0.436 0.595 0.667 0.667 CA 1.366 7 residues pruned to eliminate duplicates Z: 7 10.432 2.027 0.425 0.814 0.833 0.667 N 1.347 8 residues pruned to eliminate duplicates Z: 6 11.347 1.913 0.707 0.793 1.000 0.800 CA 1.201 6 residues pruned to eliminate duplicates Z: 7 5.742 1.726 0.403 0.589 0.833 0.500 N 1.067 7 residues pruned to eliminate duplicates 170 residues left after pruning, divided into chains as follows: A: 11 B: 6 C: 6 D: 6 E: 6 F: 6 G: 8 H: 6 I: 8 J: 9 K: 8 L: 9 M: 11 N: 10 O: 12 P: 13 Q: 11 R: 9 S: 8 T: 7 CC for partial structure against native data = 10.92 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.546, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.628, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.646, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 0.631, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.622, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.610, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.606, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.603, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3035 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 552 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 3.112 1.764 0.560 0.075 0.625 0.125 CB 1.113 B: 10 10.515 2.195 0.322 0.772 0.889 0.667 CB 1.068 C: 8 3.470 1.954 0.507 0.332 0.429 0.429 CB 1.249 D: 7 8.387 1.825 0.686 0.624 0.833 0.833 CB 1.189 E: 6 6.736 2.197 0.058 0.490 0.800 0.800 CB 1.637 6 1.691 1.975 -0.269 0.379 0.600 0.200 CB 0.992 ? F: 6 8.371 1.685 0.537 0.515 1.000 0.600 N 1.424 G: 8 16.864 1.970 1.000 0.850 0.857 0.429 N 1.399 H: 6 5.902 2.211 -0.225 0.608 1.000 0.600 CB 1.390 I: 9 2.422 1.841 0.477 0.179 0.500 0.500 CB 0.927 J: 7 7.964 1.801 0.403 0.537 0.833 0.500 N 1.489 K: 7 10.904 1.996 0.664 0.868 1.000 0.500 CB 0.980 L: 6 6.337 1.865 0.665 0.512 0.800 0.400 CB 1.128 M: 9 6.862 1.714 0.100 0.852 1.000 0.875 CB 0.952 N: 8 3.311 1.578 0.247 0.206 0.857 0.429 CB 1.052 O: 9 5.578 1.593 0.433 0.672 0.750 0.750 CB 0.983 9 residues pruned to eliminate duplicates P: 6 2.147 1.550 0.308 0.402 0.600 0.600 CB 0.875 Q: 9 2.470 1.512 0.051 0.235 0.625 0.250 O 1.196 R: 8 14.212 1.875 0.820 0.680 1.000 0.714 CB 1.333 4 residues pruned to eliminate duplicates S: 6 6.400 2.016 0.175 0.620 0.800 0.200 CB 1.349 T: 6 3.688 1.711 0.290 0.401 0.600 0.400 N 1.382 U: 10 7.463 1.748 0.490 0.365 0.778 0.667 CB 1.420 V: 8 6.947 1.930 0.700 0.762 0.714 0.286 CB 0.888 6 residues pruned to eliminate duplicates W: 6 4.219 1.784 0.503 0.758 0.600 0.600 CA 0.932 6 residues pruned to eliminate duplicates X: 7 6.042 1.691 0.488 0.811 1.000 0.833 CB 0.748 9 residues pruned to eliminate duplicates Y: 6 4.732 1.554 0.345 0.448 1.000 0.400 CB 1.068 Z: 8 3.006 1.709 -0.066 0.511 0.714 0.714 CB 0.986 8 residues pruned to eliminate duplicates Z: 7 7.543 1.935 0.547 0.360 0.833 0.667 CB 1.436 8 residues pruned to eliminate duplicates Z: 7 2.945 1.798 -0.066 0.312 0.833 0.667 CB 1.058 Z: 6 2.162 1.367 0.252 0.528 0.800 0.600 CB 0.687 Z: 10 3.523 1.581 0.428 0.280 0.778 0.556 CB 0.857 Z: 7 3.062 1.493 0.871 0.363 0.667 0.667 O 0.778 7 residues pruned to eliminate duplicates Z: 10 9.946 1.840 0.493 0.635 0.889 0.444 CB 1.196 9 residues pruned to eliminate duplicates Z: 9 5.970 1.936 0.194 0.522 0.750 0.750 CB 1.192 Z: 6 3.837 1.651 1.452 0.354 0.600 0.400 CA 0.828 Z: 8 4.124 1.740 0.175 0.434 0.714 0.429 CB 1.143 Z: 11 12.526 2.047 0.901 0.768 0.800 0.400 N 1.004 11 residues pruned to eliminate duplicates Z: 7 8.475 1.872 0.417 0.570 1.000 0.667 CB 1.219 7 residues pruned to eliminate duplicates Z: 6 2.992 1.580 0.977 0.302 0.600 0.400 N 0.890 Z: 7 4.262 1.733 0.204 0.572 1.000 0.333 CB 0.778 4 residues pruned to eliminate duplicates 6 1.187 1.513 0.441 0.296 0.600 0.600 CB 0.510 ? Z: 7 6.339 1.870 0.069 0.551 0.833 0.500 CB 1.479 Z: 6 10.183 1.856 0.437 0.597 1.000 0.800 CB 1.556 7 residues pruned to eliminate duplicates Z: 6 7.070 1.916 0.558 0.295 1.000 0.800 CA 1.333 Z: 8 10.083 1.830 0.824 0.846 1.000 1.000 CB 0.848 8 residues pruned to eliminate duplicates Z: 11 3.766 1.684 0.216 0.202 0.700 0.600 CB 1.184 10 residues pruned to eliminate duplicates Z: 9 2.761 1.516 0.119 0.196 0.625 0.500 CA 1.324 Z: 6 5.812 2.250 0.311 0.634 0.800 0.400 CB 0.971 Z: 10 6.655 1.785 0.131 0.702 0.889 0.556 CB 1.028 7 residues pruned to eliminate duplicates Z: 9 9.443 1.941 0.318 0.425 0.875 0.625 CB 1.613 Z: 7 3.561 1.487 0.890 0.343 0.667 0.333 CB 0.920 Z: 7 4.807 1.755 0.065 0.527 1.000 1.000 CB 1.022 6 1.135 1.306 0.089 0.268 0.800 0.200 N 0.581 ? Z: 8 4.475 1.806 -0.097 0.423 0.857 0.714 CB 1.311 8 residues pruned to eliminate duplicates Z: 6 6.602 1.866 0.234 0.629 0.800 0.800 CB 1.419 Z: 6 7.004 2.006 0.910 0.866 1.000 0.800 CB 0.599 6 residues pruned to eliminate duplicates Z: 7 4.245 1.866 -0.074 0.485 0.833 0.833 CB 1.221 7 residues pruned to eliminate duplicates Z: 7 5.168 1.912 -0.201 0.798 1.000 0.667 CB 1.063 Z: 7 4.423 1.583 0.437 0.478 0.833 0.667 CB 0.974 Z: 7 8.401 1.629 0.286 0.786 1.000 0.833 C 1.273 6 residues pruned to eliminate duplicates Z: 6 3.841 1.499 0.208 0.480 0.800 0.600 CB 1.210 Z: 9 3.482 1.806 0.568 0.413 0.500 0.375 CB 0.953 Z: 7 2.354 1.422 0.419 0.326 0.667 0.333 N 0.865 Z: 6 4.148 1.453 0.351 0.795 0.800 0.600 O 0.913 Z: 7 4.327 1.595 0.466 0.574 0.833 0.500 CB 0.844 Z: 7 8.129 1.849 0.627 0.783 0.833 0.667 CB 1.031 6 residues pruned to eliminate duplicates 6 0.316 1.480 0.516 0.297 0.800 0.400 CB 0.099 ? Z: 7 3.664 1.764 0.337 0.503 0.667 0.500 CB 0.949 6 residues pruned to eliminate duplicates Z: 6 5.353 1.583 0.755 0.504 0.800 0.600 CB 1.073 Z: 8 2.908 1.539 0.377 0.433 0.571 0.286 N 0.973 Z: 6 4.345 1.379 0.333 0.496 1.000 0.600 N 1.061 Z: 7 5.585 1.686 0.764 0.344 0.833 0.500 CB 1.091 7 0.407 1.349 0.556 0.194 0.667 0.500 CB 0.171 ? 6 1.449 1.065 0.524 0.294 0.800 0.400 N 0.628 ? Z: 8 2.895 1.652 0.297 0.456 0.714 0.571 CB 0.748 Z: 8 2.313 1.573 0.393 0.462 0.857 0.714 CB 0.484 Z: 9 2.037 1.289 0.206 0.293 0.750 0.500 CB 0.779 Z: 6 3.964 1.584 0.147 0.619 0.800 0.400 C 1.090 6 residues pruned to eliminate duplicates Z: 7 2.749 1.900 -0.096 0.729 0.833 0.833 CB 0.638 7 residues pruned to eliminate duplicates 6 0.739 1.096 0.213 0.275 0.400 0.200 O 0.802 ? Z: 8 5.203 1.651 0.221 0.502 0.857 0.571 CB 1.136 Z: 6 2.187 1.200 0.252 0.316 0.800 0.600 CB 0.999 Z: 7 7.876 1.645 0.845 0.408 1.000 0.500 O 1.168 Z: 6 3.245 1.521 0.960 0.320 0.600 0.400 CB 0.990 Z: 7 3.032 1.250 0.420 0.452 0.833 0.333 N 0.879 Z: 6 4.673 2.076 0.254 0.304 0.800 0.600 CB 1.249 Z: 6 3.623 1.550 -0.035 0.451 1.000 0.400 O 1.139 Z: 6 2.200 1.521 0.032 0.205 0.800 0.200 N 1.110 Z: 6 4.485 1.635 0.809 0.253 0.800 0.800 CB 1.127 Z: 11 4.658 1.426 0.307 0.415 1.000 0.600 CB 0.863 5 residues pruned to eliminate duplicates Z: 7 2.636 1.235 0.728 0.418 0.833 0.333 CB 0.659 Z: 7 3.277 1.651 -0.035 0.357 0.667 0.667 CB 1.470 Z: 6 4.137 1.400 0.765 0.458 1.000 0.400 CB 0.782 Z: 6 3.053 1.307 0.140 0.607 1.000 0.600 CB 0.828 Z: 13 3.250 1.302 0.773 0.218 0.667 0.417 N 0.849 Z: 7 2.788 1.353 0.407 0.243 0.833 0.500 CB 0.965 Using tripeptides from previous cycle as seeds Z: 7 6.970 1.976 0.392 0.535 1.000 0.500 CB 0.999 6 residues pruned to eliminate duplicates Z: 6 4.560 1.976 -0.038 0.677 0.800 0.600 CB 1.140 6 residues pruned to eliminate duplicates Z: 7 5.944 1.939 0.346 0.239 0.833 0.333 CB 1.510 5 residues pruned to eliminate duplicates Z: 6 4.123 2.228 -0.319 0.517 0.800 0.400 CB 1.495 6 residues pruned to eliminate duplicates Z: 6 5.182 2.007 0.007 0.678 0.800 0.800 CA 1.217 6 1.979 1.631 0.048 0.122 0.600 0.600 CB 1.387 ? Z: 6 7.991 1.708 0.653 0.368 1.000 0.400 O 1.459 7 residues pruned to eliminate duplicates Z: 6 5.278 1.945 -0.096 0.390 1.000 0.600 O 1.509 6 residues pruned to eliminate duplicates Z: 8 4.913 1.931 0.438 0.235 0.571 0.571 N 1.594 8 residues pruned to eliminate duplicates Z: 7 4.228 1.777 0.469 0.310 0.667 0.500 CB 1.224 7 residues pruned to eliminate duplicates Z: 6 4.660 1.909 0.206 0.456 0.800 0.600 CB 1.184 6 residues pruned to eliminate duplicates Z: 9 4.193 1.843 0.044 0.314 0.875 0.500 CB 1.081 8 residues pruned to eliminate duplicates Z: 6 2.971 1.740 -0.114 0.529 0.800 0.600 CB 1.047 6 residues pruned to eliminate duplicates Z: 10 4.239 1.639 0.276 0.427 0.778 0.444 CB 0.937 9 residues pruned to eliminate duplicates Z: 9 6.217 1.741 0.153 0.476 0.875 0.375 CB 1.282 Z: 6 7.027 1.932 0.521 0.305 0.800 0.200 CA 1.662 9 residues pruned to eliminate duplicates Z: 9 10.499 1.969 0.577 0.892 1.000 0.750 CB 0.859 10 residues pruned to eliminate duplicates Z: 8 8.031 1.893 0.790 0.868 1.000 0.857 CB 0.655 8 residues pruned to eliminate duplicates Z: 8 6.334 1.833 0.530 0.743 1.000 0.714 CB 0.687 8 residues pruned to eliminate duplicates Z: 9 6.268 1.821 0.550 0.637 0.875 0.625 CB 0.789 9 residues pruned to eliminate duplicates Z: 8 7.300 1.923 0.621 0.734 1.000 0.714 CB 0.717 8 residues pruned to eliminate duplicates Z: 9 4.421 1.831 0.720 0.641 1.000 0.500 CB 0.435 9 residues pruned to eliminate duplicates Z: 8 9.055 1.964 0.725 0.878 1.000 0.857 CB 0.733 8 residues pruned to eliminate duplicates Z: 6 7.788 2.237 -0.034 0.557 1.000 0.400 CB 1.526 Z: 7 6.920 1.892 -0.193 0.651 1.000 0.500 O 1.608 6 residues pruned to eliminate duplicates Z: 7 9.711 1.849 0.391 0.679 1.000 0.000 N 1.308 7 residues pruned to eliminate duplicates Z: 6 4.247 1.794 0.133 0.477 0.800 0.200 N 1.196 6 residues pruned to eliminate duplicates Z: 7 7.142 1.952 0.044 0.537 0.833 0.333 N 1.655 7 residues pruned to eliminate duplicates Z: 11 8.647 1.551 0.404 0.619 1.000 0.300 CB 1.122 7 residues pruned to eliminate duplicates Z: 11 6.500 1.601 0.250 0.529 0.900 0.200 CB 1.108 11 residues pruned to eliminate duplicates Z: 12 6.575 1.701 0.583 0.324 0.909 0.182 CB 0.983 12 residues pruned to eliminate duplicates Z: 8 6.333 2.055 0.299 0.308 0.857 0.429 CB 1.296 Z: 9 7.624 1.803 0.455 0.621 0.875 0.375 N 1.048 8 residues pruned to eliminate duplicates Z: 9 7.226 2.026 0.537 0.453 0.750 0.500 CB 1.148 10 residues pruned to eliminate duplicates Z: 9 6.854 1.662 0.950 0.484 0.625 0.250 N 1.216 7 residues pruned to eliminate duplicates Z: 10 8.609 1.925 0.718 0.381 0.778 0.333 CB 1.266 10 residues pruned to eliminate duplicates Z: 9 8.350 1.619 0.655 0.512 1.000 0.500 CB 1.088 8 residues pruned to eliminate duplicates Z: 9 7.206 1.594 0.425 0.541 1.000 0.500 N 1.078 9 residues pruned to eliminate duplicates Z: 17 4.250 1.686 0.769 0.137 0.562 0.062 CB 0.994 17 residues pruned to eliminate duplicates Z: 11 8.335 1.812 0.632 0.459 0.800 0.500 CB 1.162 22 residues pruned to eliminate duplicates Z: 8 12.688 2.041 0.907 0.614 0.857 0.286 CB 1.291 8 residues pruned to eliminate duplicates Z: 8 13.234 1.986 0.471 0.621 1.000 0.429 CB 1.528 8 residues pruned to eliminate duplicates Z: 8 17.038 1.989 0.538 0.718 1.000 0.857 CA 1.727 8 residues pruned to eliminate duplicates Z: 7 16.124 2.142 0.625 0.645 1.000 0.667 CB 1.652 7 residues pruned to eliminate duplicates Z: 9 9.503 1.943 0.613 0.498 0.750 0.375 CA 1.433 9 residues pruned to eliminate duplicates Z: 10 10.309 1.907 0.648 0.455 1.000 0.111 CB 1.144 10 residues pruned to eliminate duplicates Z: 13 10.449 1.657 0.891 0.449 0.833 0.333 CB 1.216 13 residues pruned to eliminate duplicates Z: 7 10.545 2.312 0.605 0.275 0.833 0.333 CA 1.797 7 residues pruned to eliminate duplicates Z: 10 15.733 2.245 1.029 0.740 0.778 0.444 CB 1.194 10 residues pruned to eliminate duplicates Z: 9 21.437 2.381 0.590 0.830 1.000 0.625 CB 1.505 9 residues pruned to eliminate duplicates Z: 9 17.831 2.349 0.617 0.681 1.000 0.500 CB 1.404 9 residues pruned to eliminate duplicates Z: 10 10.565 2.124 1.057 0.513 0.667 0.333 CB 1.193 10 residues pruned to eliminate duplicates Z: 13 17.553 2.104 0.631 0.688 0.917 0.417 CB 1.355 13 residues pruned to eliminate duplicates Z: 11 22.059 2.214 0.889 0.729 0.900 0.400 CB 1.508 11 residues pruned to eliminate duplicates Z: 8 5.011 1.916 0.520 0.505 0.571 0.286 N 1.133 8 residues pruned to eliminate duplicates Z: 7 10.319 2.042 1.052 0.520 0.833 0.333 N 1.183 7 residues pruned to eliminate duplicates Z: 11 13.307 2.017 0.701 0.473 1.000 0.300 CB 1.260 11 residues pruned to eliminate duplicates Z: 10 13.101 1.875 0.518 0.542 1.000 0.444 CB 1.473 8 residues pruned to eliminate duplicates Z: 10 16.227 1.884 0.794 0.749 0.889 0.444 CB 1.441 10 residues pruned to eliminate duplicates Z: 11 7.457 1.804 0.284 0.462 0.800 0.300 CB 1.324 11 residues pruned to eliminate duplicates Z: 10 17.701 1.920 0.926 0.729 1.000 0.333 CB 1.298 10 residues pruned to eliminate duplicates Z: 9 9.171 1.725 0.464 0.690 0.875 0.625 CB 1.234 9 residues pruned to eliminate duplicates Z: 7 6.157 1.897 0.237 0.667 0.833 0.500 CB 1.101 7 residues pruned to eliminate duplicates Z: 7 12.162 1.999 1.070 0.608 0.833 0.333 CB 1.300 7 residues pruned to eliminate duplicates Z: 7 13.707 1.893 0.817 0.853 0.833 0.667 CB 1.443 7 residues pruned to eliminate duplicates Z: 6 12.171 2.103 0.588 0.821 1.000 0.400 CB 1.234 6 residues pruned to eliminate duplicates Z: 7 5.522 2.073 0.142 0.351 1.000 0.333 CB 1.119 Z: 7 4.906 1.985 0.255 0.268 0.833 0.333 CB 1.256 7 residues pruned to eliminate duplicates Z: 6 3.739 1.898 0.324 0.593 0.800 0.400 CB 0.761 Z: 6 3.622 1.835 0.301 0.396 0.600 0.600 CA 1.261 7 residues pruned to eliminate duplicates Z: 6 8.685 2.006 0.500 0.728 0.800 0.800 CB 1.314 6 residues pruned to eliminate duplicates Z: 7 9.884 2.027 0.566 0.696 0.833 0.667 CB 1.275 7 residues pruned to eliminate duplicates Z: 8 7.433 1.560 0.480 0.739 0.857 0.714 N 1.145 8 residues pruned to eliminate duplicates 6 1.925 1.617 0.715 0.401 0.600 0.600 CB 0.574 ? 166 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 6 D: 6 E: 9 F: 6 G: 6 H: 7 I: 9 J: 6 K: 10 L: 6 M: 9 N: 11 O: 20 P: 14 Q: 11 R: 7 S: 7 CC for partial structure against native data = 11.35 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.542, Connect. = 0.637 for dens.mod. cycle 1 = 0.300, Contrast = 0.624, Connect. = 0.667 for dens.mod. cycle 2 = 0.300, Contrast = 0.645, Connect. = 0.696 for dens.mod. cycle 3 = 0.300, Contrast = 0.632, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.624, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.619, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.614, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.607, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3016 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 538 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 10.508 1.979 0.476 0.822 0.833 0.667 CB 1.333 B: 6 2.500 1.809 0.545 0.423 0.400 0.400 CB 1.083 C: 7 8.681 1.947 0.546 0.415 0.833 0.500 N 1.545 D: 6 3.379 1.653 0.526 0.297 1.000 0.600 CB 0.752 E: 11 14.041 2.212 0.054 0.835 1.000 0.600 CB 1.427 F: 8 5.531 1.738 0.039 0.593 0.857 0.714 CB 1.235 G: 9 4.332 1.720 0.168 0.296 0.875 0.500 CB 1.095 8 residues pruned to eliminate duplicates H: 7 4.463 1.928 0.113 0.394 0.833 0.667 CB 1.140 I: 7 3.336 1.790 0.059 0.415 0.667 0.333 CB 1.178 J: 7 8.828 2.096 0.401 0.700 1.000 0.333 CB 1.023 K: 7 6.226 1.737 0.503 0.537 1.000 0.333 CB 0.939 7 residues pruned to eliminate duplicates L: 6 5.026 1.970 0.249 0.554 1.000 0.600 CB 0.867 M: 7 2.235 1.435 0.677 0.380 0.667 0.500 CB 0.646 N: 7 3.731 1.870 0.199 0.518 0.667 0.333 CB 1.001 O: 10 9.235 1.831 0.292 0.619 0.889 0.556 CB 1.309 8 residues pruned to eliminate duplicates P: 8 5.708 1.839 0.663 0.283 0.571 0.429 CA 1.576 Q: 7 7.644 1.760 0.412 0.519 0.833 0.667 CA 1.480 R: 10 8.498 1.794 0.160 0.856 1.000 0.667 N 1.004 S: 6 4.624 1.893 0.262 0.711 0.600 0.400 CB 1.192 T: 6 13.758 1.753 1.325 0.726 1.000 0.400 CB 1.232 U: 7 4.256 1.550 0.703 0.199 0.833 0.500 CB 1.130 7 residues pruned to eliminate duplicates V: 7 4.745 1.786 0.595 0.350 0.667 0.333 CB 1.201 W: 7 5.582 1.673 0.186 0.626 0.833 0.667 CB 1.224 X: 7 6.501 1.654 0.252 0.612 0.833 0.667 CB 1.384 Y: 7 8.324 1.839 0.391 0.567 0.833 0.333 O 1.494 Z: 10 12.166 1.943 0.845 0.577 0.778 0.333 N 1.350 10 residues pruned to eliminate duplicates Z: 6 4.777 1.415 0.524 0.653 1.000 0.600 CB 0.859 Z: 6 5.875 1.578 0.916 0.844 0.800 0.600 CB 0.808 Z: 9 7.507 1.800 0.319 0.448 0.750 0.375 N 1.572 9 residues pruned to eliminate duplicates Z: 6 3.654 1.569 0.162 0.508 1.000 0.600 CB 0.889 6 residues pruned to eliminate duplicates Z: 9 6.505 1.602 0.469 0.406 0.875 0.500 CB 1.233 Z: 7 4.508 1.480 0.575 0.407 0.667 0.500 N 1.306 Z: 6 2.812 1.791 -0.068 0.381 0.800 0.400 CB 1.069 Z: 6 3.635 1.599 -0.015 0.617 0.800 0.400 CB 1.155 6 residues pruned to eliminate duplicates Z: 6 4.755 1.553 0.301 0.609 1.000 0.400 CA 0.949 Z: 7 3.638 1.817 0.883 0.430 0.667 0.333 CB 0.700 Z: 9 7.178 1.940 0.286 0.474 0.875 0.625 CB 1.193 10 residues pruned to eliminate duplicates Z: 10 6.271 1.888 0.075 0.583 0.778 0.222 CB 1.223 6 residues pruned to eliminate duplicates Z: 7 4.210 1.744 0.127 0.672 1.000 0.667 CB 0.747 Z: 11 4.409 1.408 0.433 0.207 0.900 0.600 CB 1.086 Z: 8 5.910 1.389 0.670 0.640 0.857 0.714 N 0.986 Z: 6 3.520 1.539 0.427 0.422 0.800 0.600 CB 0.972 8 residues pruned to eliminate duplicates Z: 6 3.032 1.469 0.515 0.297 0.600 0.600 N 1.275 Z: 6 7.265 1.972 0.416 0.722 0.800 0.600 CB 1.190 6 residues pruned to eliminate duplicates Z: 6 4.573 1.294 1.136 0.536 0.800 0.600 CB 0.893 6 1.064 1.518 -0.213 0.173 0.800 0.400 CB 0.740 ? Z: 8 2.913 1.677 0.594 0.352 0.429 0.000 CB 1.128 Z: 8 3.709 1.737 0.455 0.634 0.429 0.143 N 1.141 8 residues pruned to eliminate duplicates Z: 6 5.597 1.806 0.323 0.400 0.800 0.600 CB 1.456 6 residues pruned to eliminate duplicates Z: 7 3.617 1.853 0.152 0.374 0.667 0.333 CB 1.187 Z: 8 4.384 1.585 0.606 0.405 0.571 0.429 CB 1.259 Z: 9 4.363 1.589 0.152 0.508 0.875 0.375 N 0.955 Z: 11 2.298 1.326 0.301 0.213 0.700 0.300 CB 0.844 Z: 10 7.776 1.696 0.225 0.834 0.889 0.667 CB 1.053 10 residues pruned to eliminate duplicates Z: 6 3.292 1.697 0.851 0.499 0.800 0.400 CB 0.586 Z: 7 5.671 1.487 0.571 0.423 0.833 0.500 CB 1.289 Z: 10 3.578 1.564 0.181 0.343 0.778 0.111 CB 0.985 Z: 7 2.871 1.396 0.759 0.235 0.833 0.500 N 0.779 Z: 8 4.808 1.451 0.734 0.445 0.857 0.571 CB 0.892 Z: 9 5.708 1.762 0.277 0.535 0.750 0.375 CB 1.154 7 1.593 1.488 0.070 0.124 0.833 0.500 CB 0.785 ? 6 1.586 1.310 0.393 0.472 0.600 0.600 CB 0.666 ? Z: 7 2.036 1.795 0.685 0.155 0.667 0.333 CB 0.629 Z: 9 2.880 1.285 1.020 0.233 0.625 0.375 N 0.856 7 1.052 1.143 0.428 0.206 0.500 0.167 CA 0.745 ? Z: 8 2.369 1.544 0.356 0.210 0.571 0.429 CB 1.055 Z: 6 2.858 1.666 0.273 0.180 0.800 0.400 CB 1.108 Z: 11 3.818 1.460 0.662 0.193 0.800 0.200 CB 0.898 6 1.366 1.288 -0.217 0.576 0.600 0.600 CB 0.938 ? Using tripeptides from previous cycle as seeds Z: 7 4.745 1.863 0.141 0.456 0.667 0.500 CB 1.430 7 residues pruned to eliminate duplicates Z: 6 7.731 2.044 0.167 0.577 0.800 0.600 O 1.683 6 residues pruned to eliminate duplicates Z: 11 5.634 1.766 0.222 0.490 0.800 0.400 CB 1.042 20 residues pruned to eliminate duplicates Z: 6 3.339 1.433 0.513 0.669 0.800 0.200 O 0.736 6 residues pruned to eliminate duplicates Z: 6 3.101 1.543 0.340 0.259 0.800 0.600 CA 1.104 Z: 6 3.057 1.129 0.322 0.483 1.000 1.000 C 0.931 6 0.567 1.456 0.615 0.196 1.000 0.200 CB 0.155 ? Z: 6 6.186 2.303 0.155 0.491 0.800 0.400 CB 1.313 6 residues pruned to eliminate duplicates Z: 10 3.837 1.876 0.186 0.239 0.667 0.444 CB 1.167 7 residues pruned to eliminate duplicates Z: 6 5.794 2.010 0.131 0.636 1.000 0.200 CB 1.003 6 residues pruned to eliminate duplicates Z: 7 4.943 2.078 0.613 0.431 0.667 0.333 CB 0.970 7 residues pruned to eliminate duplicates Z: 8 6.704 1.823 0.678 0.331 0.714 0.571 N 1.395 7 residues pruned to eliminate duplicates Z: 6 5.605 1.951 0.122 0.420 0.800 0.600 N 1.555 6 residues pruned to eliminate duplicates Z: 6 6.808 2.153 0.304 0.451 0.800 0.600 CB 1.425 6 residues pruned to eliminate duplicates Z: 8 5.222 1.788 0.345 0.311 0.857 0.429 CB 1.180 8 residues pruned to eliminate duplicates Z: 6 4.488 2.038 0.041 0.459 1.000 0.800 CB 0.986 Z: 6 3.230 1.647 0.190 0.443 1.000 0.800 CB 0.781 4 residues pruned to eliminate duplicates Z: 6 3.971 1.859 -0.085 0.318 1.000 0.200 CB 1.275 Z: 10 13.649 1.896 0.553 0.847 1.000 0.778 CB 1.147 Z: 8 13.684 1.986 0.892 0.912 1.000 0.857 CB 0.974 9 residues pruned to eliminate duplicates Z: 6 4.027 1.867 0.377 0.870 0.800 0.600 N 0.639 6 residues pruned to eliminate duplicates Z: 9 11.401 2.061 0.178 0.875 1.000 0.750 CB 1.208 9 residues pruned to eliminate duplicates Z: 10 6.205 1.837 0.615 0.597 0.667 0.444 CB 0.953 10 residues pruned to eliminate duplicates Z: 10 9.424 1.936 0.603 0.714 0.778 0.778 CB 1.072 10 residues pruned to eliminate duplicates Z: 9 8.706 1.828 0.788 0.713 0.750 0.500 CB 1.035 9 residues pruned to eliminate duplicates Z: 6 2.862 2.154 0.201 0.357 0.600 0.400 CB 0.962 Z: 7 5.585 2.225 0.220 0.510 0.667 0.333 N 1.248 3 residues pruned to eliminate duplicates Z: 8 9.502 2.136 0.513 0.586 0.714 0.429 CB 1.432 9 residues pruned to eliminate duplicates Z: 7 6.467 1.694 0.771 0.477 0.833 0.333 CB 1.081 6 residues pruned to eliminate duplicates Z: 8 8.758 1.887 0.741 0.369 1.000 0.429 CB 1.160 6 residues pruned to eliminate duplicates Z: 11 10.481 2.075 0.641 0.341 0.800 0.400 CB 1.447 12 residues pruned to eliminate duplicates Z: 8 11.518 1.951 0.777 0.460 1.000 0.571 N 1.308 8 residues pruned to eliminate duplicates Z: 9 8.520 1.903 0.517 0.460 0.875 0.500 CB 1.242 9 residues pruned to eliminate duplicates Z: 6 3.775 1.872 0.349 0.373 0.800 0.400 CB 0.958 6 residues pruned to eliminate duplicates Z: 6 3.682 1.987 0.558 0.100 0.600 0.200 O 1.477 6 1.524 1.470 0.664 0.447 0.600 0.600 CB 0.491 ? Z: 13 14.770 1.943 0.783 0.480 0.917 0.250 CB 1.369 5 residues pruned to eliminate duplicates Z: 10 8.902 1.964 0.270 0.434 0.778 0.333 CB 1.637 10 residues pruned to eliminate duplicates Z: 14 8.980 1.844 0.399 0.332 0.846 0.385 CB 1.371 14 residues pruned to eliminate duplicates Z: 8 10.430 2.075 0.549 0.510 0.714 0.429 CB 1.700 8 residues pruned to eliminate duplicates Z: 7 13.569 2.302 0.551 0.494 0.833 0.333 CB 1.873 7 residues pruned to eliminate duplicates Z: 9 10.296 2.161 0.643 0.451 0.625 0.500 CB 1.724 9 residues pruned to eliminate duplicates Z: 7 10.711 2.379 0.612 0.515 0.667 0.500 CB 1.685 7 residues pruned to eliminate duplicates Z: 8 12.314 2.108 0.465 0.564 0.857 0.571 CA 1.653 8 residues pruned to eliminate duplicates Z: 8 7.784 2.151 -0.068 0.386 1.000 0.143 CA 1.657 7 residues pruned to eliminate duplicates Z: 13 16.401 1.944 0.822 0.706 0.917 0.417 CB 1.210 13 residues pruned to eliminate duplicates Z: 13 13.792 2.084 0.473 0.761 0.833 0.417 CB 1.235 13 residues pruned to eliminate duplicates Z: 12 17.941 2.151 0.838 0.665 0.909 0.364 CB 1.292 13 residues pruned to eliminate duplicates Z: 9 16.911 2.213 0.616 0.835 0.875 0.875 CB 1.431 10 residues pruned to eliminate duplicates Z: 10 21.151 2.153 0.956 0.852 0.889 0.667 N 1.393 10 residues pruned to eliminate duplicates Z: 12 12.211 2.176 0.197 0.670 0.909 0.545 CB 1.329 12 residues pruned to eliminate duplicates Z: 9 6.775 2.146 0.694 0.462 0.625 0.375 CB 1.095 8 residues pruned to eliminate duplicates Z: 12 15.053 2.024 0.699 0.842 1.000 0.636 CB 0.984 11 residues pruned to eliminate duplicates Z: 13 18.234 2.054 0.865 0.682 0.833 0.500 CB 1.395 13 residues pruned to eliminate duplicates Z: 9 14.510 1.928 1.346 0.702 0.750 0.500 CB 1.258 4 residues pruned to eliminate duplicates Z: 11 13.212 1.685 0.766 0.823 0.900 0.400 CB 1.179 11 residues pruned to eliminate duplicates Z: 11 13.857 1.828 0.534 0.771 0.900 0.400 CB 1.367 10 residues pruned to eliminate duplicates Z: 8 10.759 1.804 0.722 0.645 0.714 0.143 CB 1.600 8 residues pruned to eliminate duplicates Z: 8 12.571 1.960 0.826 0.553 0.857 0.571 CB 1.471 8 residues pruned to eliminate duplicates Z: 9 9.248 1.954 0.628 0.602 0.875 0.500 CB 1.066 12 residues pruned to eliminate duplicates Z: 10 14.187 1.549 1.199 0.866 0.889 0.556 CB 1.143 10 residues pruned to eliminate duplicates Z: 9 11.012 1.599 0.738 0.824 0.875 0.375 N 1.209 9 residues pruned to eliminate duplicates Z: 6 3.304 1.658 0.671 0.663 0.600 0.400 CB 0.764 6 residues pruned to eliminate duplicates Z: 7 4.873 1.870 0.435 0.286 1.000 0.333 CB 0.943 Z: 6 4.414 1.773 0.175 0.409 1.000 0.200 CB 1.043 5 residues pruned to eliminate duplicates Z: 7 9.017 2.116 0.404 0.745 0.833 0.333 CB 1.193 6 residues pruned to eliminate duplicates Z: 6 7.242 2.046 0.482 0.675 0.800 0.400 CB 1.136 6 residues pruned to eliminate duplicates Z: 6 5.636 2.079 0.709 0.578 0.800 0.600 CB 0.822 6 residues pruned to eliminate duplicates 170 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 10 E: 7 F: 8 G: 11 H: 8 I: 10 J: 6 K: 8 L: 6 M: 11 N: 15 O: 14 P: 9 Q: 8 R: 7 S: 12 CC for partial structure against native data = 11.13 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.493, Connect. = 0.630 for dens.mod. cycle 1 = 0.300, Contrast = 0.578, Connect. = 0.667 for dens.mod. cycle 2 = 0.300, Contrast = 0.610, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.605, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.601, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.597, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3039 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 531 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.886 2.206 0.191 0.623 0.800 0.400 CB 1.494 B: 6 13.250 2.027 0.382 0.819 1.000 0.800 CB 1.604 C: 6 5.357 2.122 0.025 0.474 0.800 0.800 CB 1.413 5 residues pruned to eliminate duplicates D: 12 16.386 2.157 0.464 0.791 0.909 0.818 N 1.333 E: 9 5.403 1.985 0.456 0.396 0.625 0.250 CB 1.181 F: 8 6.954 1.921 0.220 0.542 0.857 0.714 CB 1.255 G: 8 8.185 1.996 0.299 0.698 0.857 0.429 CB 1.162 H: 9 7.193 1.837 0.137 0.450 0.875 0.375 CB 1.465 I: 9 4.796 1.799 0.437 0.373 0.625 0.500 CB 1.202 J: 9 14.607 1.784 0.754 0.808 1.000 0.625 CB 1.262 6 residues pruned to eliminate duplicates K: 7 7.599 1.883 0.353 0.617 1.000 0.667 CB 1.090 L: 7 6.870 1.782 0.649 0.380 0.833 0.500 CB 1.302 M: 9 9.016 2.006 0.255 0.522 1.000 0.625 CB 1.240 8 residues pruned to eliminate duplicates N: 8 7.488 1.960 0.474 0.387 0.714 0.429 CB 1.547 O: 6 7.108 1.921 0.344 0.625 1.000 0.800 CB 1.094 P: 6 3.167 1.216 0.296 0.695 0.800 0.600 O 0.940 Q: 7 5.191 1.829 0.649 0.412 0.667 0.500 CB 1.156 R: 9 6.206 1.838 0.276 0.442 0.750 0.500 CB 1.323 6 1.200 1.414 0.907 0.206 0.400 0.200 CB 0.705 ? S: 8 7.214 1.889 0.779 0.380 0.571 0.429 CA 1.613 8 residues pruned to eliminate duplicates T: 6 4.722 1.682 0.021 0.801 0.800 0.400 CB 1.182 U: 6 2.764 1.376 0.391 0.654 0.800 0.400 C 0.700 V: 9 10.566 1.922 0.451 0.611 1.000 0.500 CB 1.206 W: 7 5.732 1.658 -0.196 0.737 1.000 0.667 O 1.419 7 residues pruned to eliminate duplicates X: 7 9.698 2.220 0.125 0.635 1.000 0.500 CB 1.397 Y: 7 10.909 2.162 0.644 0.357 0.833 0.500 CB 1.754 8 residues pruned to eliminate duplicates Z: 9 8.742 1.633 0.787 0.728 0.625 0.375 CB 1.380 6 1.255 1.657 0.087 0.292 0.600 0.600 CB 0.656 ? Z: 7 8.514 1.907 0.636 0.511 0.833 0.667 CB 1.322 13 residues pruned to eliminate duplicates Z: 14 12.856 1.997 0.345 0.705 0.923 0.692 N 1.193 14 residues pruned to eliminate duplicates Z: 6 3.452 1.720 0.302 0.467 0.800 0.800 CB 0.891 Z: 8 3.384 1.499 0.341 0.255 0.857 0.429 CB 0.983 Z: 6 3.579 1.547 0.031 0.603 0.800 0.800 CB 1.138 Z: 8 8.372 1.752 0.417 0.571 0.857 0.857 CA 1.389 Z: 6 7.292 1.648 1.138 0.521 0.800 0.400 CB 1.133 Z: 8 5.829 1.949 0.190 0.354 0.714 0.571 CB 1.557 13 residues pruned to eliminate duplicates Z: 11 10.749 2.037 0.183 0.491 1.000 0.300 CB 1.423 10 residues pruned to eliminate duplicates Z: 6 5.357 1.652 0.443 0.432 0.800 0.400 CA 1.347 6 residues pruned to eliminate duplicates Z: 6 4.540 1.611 0.563 0.446 0.800 0.600 CB 1.065 Z: 9 11.660 2.058 0.156 0.599 1.000 0.375 N 1.577 9 residues pruned to eliminate duplicates Z: 6 4.698 1.812 -0.069 0.808 0.800 0.800 CA 1.189 8 1.753 1.589 0.342 0.258 0.571 0.571 CB 0.718 ? Z: 6 2.064 1.646 0.711 0.289 0.600 0.400 N 0.692 Z: 7 9.901 1.908 0.267 0.694 1.000 0.667 CB 1.400 7 residues pruned to eliminate duplicates Z: 8 3.652 1.399 0.201 0.507 0.857 0.429 CB 0.951 Z: 6 6.672 1.854 1.041 0.333 0.800 0.400 CA 1.183 6 0.463 0.979 0.132 0.422 0.600 0.400 N 0.338 ? Z: 6 2.532 1.316 0.060 0.776 1.000 1.000 CB 0.636 Z: 6 4.029 1.971 -0.052 0.455 0.800 0.600 CB 1.261 Z: 8 5.856 1.651 0.262 0.719 0.714 0.286 N 1.221 8 residues pruned to eliminate duplicates Z: 10 5.918 1.817 0.199 0.520 0.889 0.333 CB 0.998 Z: 6 3.281 1.288 0.312 0.547 1.000 0.600 CB 0.829 Z: 8 2.804 1.529 0.227 0.347 0.714 0.429 CB 0.934 Z: 7 5.337 1.613 0.601 0.632 0.833 0.333 N 0.894 Z: 7 3.114 1.406 0.433 0.397 0.667 0.500 N 1.054 Z: 8 7.313 1.795 0.026 0.810 1.000 0.857 CB 1.146 8 residues pruned to eliminate duplicates Z: 8 3.715 1.627 0.048 0.364 1.000 0.571 N 0.954 8 residues pruned to eliminate duplicates Z: 6 5.651 1.623 0.088 0.861 1.000 0.600 CB 1.052 Z: 10 5.354 1.615 0.754 0.521 0.778 0.444 CB 0.794 Z: 6 5.649 1.533 0.910 0.502 1.000 0.800 CB 0.861 Z: 8 3.175 1.700 0.640 0.344 0.571 0.286 CB 0.893 7 residues pruned to eliminate duplicates 6 1.648 1.604 0.340 0.383 0.800 0.600 CB 0.485 ? Z: 6 3.269 1.561 0.074 0.298 1.000 0.600 CB 1.093 6 1.704 1.644 -0.096 0.609 1.000 0.600 CB 0.462 ? 6 1.828 1.437 0.257 0.590 1.000 0.600 CB 0.415 ? Z: 7 2.812 1.444 0.514 0.389 0.833 0.500 CB 0.709 7 1.793 1.288 0.195 0.130 0.833 0.333 N 0.905 ? Z: 11 4.661 1.682 0.321 0.253 0.900 0.400 CB 0.978 6 1.414 1.445 -0.095 0.417 0.800 0.600 CB 0.659 ? Z: 8 13.817 1.876 0.606 0.793 1.000 0.857 N 1.341 7 residues pruned to eliminate duplicates Z: 6 4.877 2.045 0.389 0.367 0.800 0.200 CB 1.107 Z: 10 4.171 1.766 0.324 0.261 0.778 0.444 CB 1.005 Z: 7 6.540 1.566 0.659 0.588 0.833 0.500 CA 1.134 6 residues pruned to eliminate duplicates Z: 6 4.308 1.542 0.474 0.583 0.800 0.400 CB 0.979 Z: 6 2.883 1.379 0.248 0.405 0.800 0.600 N 1.034 Z: 7 6.346 1.736 0.490 0.672 1.000 0.500 CB 0.855 7 residues pruned to eliminate duplicates 6 1.636 1.396 0.462 0.537 0.800 0.800 CB 0.432 ? Z: 8 3.908 1.378 0.481 0.441 0.857 0.429 CB 0.898 Z: 9 4.000 1.767 0.491 0.359 0.625 0.500 CB 1.000 8 residues pruned to eliminate duplicates Z: 8 3.511 1.837 0.161 0.212 0.857 0.286 N 1.020 Z: 11 4.148 1.281 0.677 0.354 0.700 0.400 N 1.021 Z: 14 15.228 2.187 0.163 0.819 0.923 0.769 CB 1.364 13 residues pruned to eliminate duplicates Z: 10 4.781 1.561 0.934 0.347 0.556 0.444 CB 1.122 5 residues pruned to eliminate duplicates Z: 8 4.794 1.748 0.447 0.855 1.000 1.000 CB 0.528 5 residues pruned to eliminate duplicates Z: 6 5.038 1.515 0.497 0.288 1.000 0.400 CB 1.260 6 1.669 1.180 0.116 0.293 0.800 0.400 CB 0.893 ? Z: 10 5.234 1.763 0.317 0.371 0.889 0.333 CB 0.970 Z: 7 3.683 1.891 0.069 0.406 0.667 0.500 CB 1.231 Z: 7 5.958 1.820 0.646 0.392 0.667 0.500 N 1.364 Z: 9 5.700 1.991 0.148 0.424 0.750 0.500 CB 1.273 9 residues pruned to eliminate duplicates Z: 8 12.675 1.868 0.758 0.725 0.857 0.714 CA 1.389 8 residues pruned to eliminate duplicates Z: 8 5.189 1.602 0.358 0.521 1.000 0.571 N 0.883 8 residues pruned to eliminate duplicates Z: 6 4.311 1.402 0.505 0.590 1.000 0.600 O 0.838 6 1.170 1.258 0.486 0.273 0.600 0.400 N 0.603 ? Z: 8 3.469 1.424 0.313 0.441 0.714 0.571 CB 1.043 Z: 15 10.039 1.663 0.292 0.784 0.929 0.571 CB 1.047 15 residues pruned to eliminate duplicates Z: 7 2.947 1.604 0.873 0.083 0.667 0.333 CB 1.030 6 1.446 1.060 0.370 0.563 0.600 0.400 CB 0.698 ? Z: 6 3.410 1.376 0.666 0.452 0.800 0.400 CB 0.873 Z: 11 2.451 1.484 0.535 0.282 0.700 0.500 CB 0.622 Using tripeptides from previous cycle as seeds Z: 9 3.409 1.835 0.216 0.498 0.500 0.250 CB 1.082 Z: 6 4.709 1.837 0.272 0.335 1.000 0.800 CB 1.079 8 residues pruned to eliminate duplicates Z: 6 3.190 1.367 0.471 0.307 0.800 0.400 N 1.098 Z: 6 6.314 1.617 0.504 0.446 1.000 0.200 CB 1.228 12 residues pruned to eliminate duplicates Z: 8 4.747 1.993 0.170 0.393 0.714 0.143 CB 1.206 8 residues pruned to eliminate duplicates Z: 12 7.978 2.051 0.162 0.448 0.818 0.182 CB 1.301 22 residues pruned to eliminate duplicates Z: 10 8.272 2.015 0.187 0.589 0.778 0.222 CB 1.361 10 residues pruned to eliminate duplicates Z: 11 9.877 2.032 0.276 0.499 1.000 0.200 CB 1.206 11 residues pruned to eliminate duplicates Z: 9 5.599 1.978 -0.084 0.492 0.875 0.250 CB 1.259 9 residues pruned to eliminate duplicates Z: 8 8.717 1.934 0.561 0.353 0.857 0.286 CB 1.492 8 residues pruned to eliminate duplicates Z: 9 8.398 1.850 0.473 0.424 0.875 0.625 CB 1.348 9 residues pruned to eliminate duplicates Z: 6 11.287 2.053 0.538 0.402 1.000 0.800 CA 1.773 6 residues pruned to eliminate duplicates Z: 10 6.809 1.848 0.622 0.344 0.778 0.444 CB 1.153 11 residues pruned to eliminate duplicates Z: 6 6.015 1.459 0.684 0.410 1.000 0.600 O 1.204 Z: 8 8.828 1.955 0.169 0.518 1.000 0.571 O 1.434 Z: 8 4.480 1.635 0.595 0.454 0.857 0.429 CB 0.793 6 residues pruned to eliminate duplicates Z: 7 8.087 1.663 0.350 0.594 1.000 0.833 O 1.344 9 residues pruned to eliminate duplicates Z: 7 2.718 1.565 0.519 0.364 0.500 0.333 CB 1.080 6 residues pruned to eliminate duplicates Z: 10 7.732 2.004 0.245 0.510 1.000 0.333 CB 1.023 15 residues pruned to eliminate duplicates Z: 7 5.844 2.321 0.181 0.596 0.833 0.333 CB 0.953 7 residues pruned to eliminate duplicates Z: 9 5.979 2.204 -0.006 0.276 0.875 0.500 CB 1.422 9 residues pruned to eliminate duplicates Z: 7 4.921 2.346 0.085 0.587 0.667 0.667 CB 1.090 7 residues pruned to eliminate duplicates Z: 12 7.208 1.969 0.310 0.339 0.909 0.364 CB 1.105 12 residues pruned to eliminate duplicates Z: 6 9.003 2.130 0.508 0.429 0.800 0.600 O 1.687 Z: 6 3.904 1.664 0.162 0.339 1.000 0.800 O 1.077 6 residues pruned to eliminate duplicates Z: 7 10.322 1.927 0.908 0.441 0.833 0.500 N 1.463 6 residues pruned to eliminate duplicates Z: 9 5.976 1.570 0.461 0.502 1.000 0.875 CB 0.920 Z: 8 4.492 1.586 0.073 0.517 1.000 0.571 CA 0.980 8 residues pruned to eliminate duplicates Z: 7 8.714 2.015 0.276 0.508 1.000 0.667 CB 1.372 8 residues pruned to eliminate duplicates Z: 6 5.759 1.717 0.052 0.509 1.000 0.400 CB 1.414 Z: 6 4.023 1.596 0.076 0.625 1.000 0.600 CB 0.931 Z: 12 9.012 1.946 0.593 0.383 0.727 0.455 N 1.365 16 residues pruned to eliminate duplicates Z: 12 12.928 2.086 0.543 0.494 0.909 0.273 CB 1.340 11 residues pruned to eliminate duplicates Z: 10 10.221 1.892 0.538 0.579 1.000 0.778 CB 1.085 10 residues pruned to eliminate duplicates Z: 12 8.453 2.121 0.516 0.240 0.727 0.364 CA 1.473 12 residues pruned to eliminate duplicates Z: 11 9.450 2.197 0.525 0.272 0.900 0.400 CB 1.284 11 residues pruned to eliminate duplicates Z: 7 3.233 1.865 0.287 0.335 0.833 0.333 CB 0.790 7 residues pruned to eliminate duplicates Z: 7 4.105 1.909 0.653 0.309 0.667 0.500 CB 0.984 6 residues pruned to eliminate duplicates Z: 7 6.835 1.539 0.712 0.503 1.000 0.667 N 1.057 Z: 6 7.523 1.722 0.408 0.587 1.000 0.200 N 1.276 7 residues pruned to eliminate duplicates Z: 7 5.209 1.597 0.537 0.384 0.833 0.333 CA 1.176 5 residues pruned to eliminate duplicates Z: 8 6.490 1.617 0.769 0.367 0.857 0.714 CB 1.154 8 residues pruned to eliminate duplicates Z: 9 11.257 1.889 0.550 0.585 0.875 0.625 CB 1.431 8 residues pruned to eliminate duplicates Z: 9 18.360 1.885 0.828 0.680 1.000 0.625 CB 1.596 9 residues pruned to eliminate duplicates Z: 9 16.004 1.974 0.360 0.741 1.000 0.625 CB 1.698 9 residues pruned to eliminate duplicates Z: 9 7.053 1.911 0.338 0.456 0.625 0.000 N 1.633 9 residues pruned to eliminate duplicates Z: 6 13.291 2.266 0.571 0.530 1.000 0.600 CA 1.621 6 residues pruned to eliminate duplicates Z: 7 11.491 2.200 0.697 0.586 0.667 0.333 CB 1.736 7 residues pruned to eliminate duplicates Z: 9 5.362 1.603 0.389 0.356 0.750 0.250 CB 1.326 6 residues pruned to eliminate duplicates Z: 10 10.656 1.798 0.513 0.737 1.000 0.667 CB 1.055 10 residues pruned to eliminate duplicates Z: 7 10.626 2.457 0.130 0.419 0.833 0.167 CB 2.039 7 residues pruned to eliminate duplicates Z: 11 19.101 2.207 0.366 0.808 1.000 0.500 CB 1.532 11 residues pruned to eliminate duplicates Z: 11 17.608 2.278 0.658 0.639 0.800 0.500 CB 1.617 11 residues pruned to eliminate duplicates Z: 15 23.625 2.212 0.558 0.688 1.000 0.643 CB 1.543 14 residues pruned to eliminate duplicates Z: 12 26.765 2.311 0.527 0.793 1.000 0.273 N 1.769 14 residues pruned to eliminate duplicates Z: 11 22.130 2.305 0.665 0.831 0.900 0.500 N 1.523 11 residues pruned to eliminate duplicates Z: 10 20.257 2.336 1.149 0.644 0.778 0.556 N 1.511 10 residues pruned to eliminate duplicates Z: 10 13.367 1.981 0.332 0.730 1.000 0.778 CB 1.373 7 residues pruned to eliminate duplicates Z: 14 21.433 2.103 0.823 0.761 0.846 0.462 CB 1.453 14 residues pruned to eliminate duplicates Z: 13 10.198 1.872 0.751 0.418 0.750 0.500 CB 1.304 13 residues pruned to eliminate duplicates Z: 17 9.052 1.907 0.770 0.417 0.750 0.188 CB 0.975 17 residues pruned to eliminate duplicates Z: 7 6.810 1.958 1.042 0.329 0.833 0.500 N 1.007 7 residues pruned to eliminate duplicates Z: 12 8.236 1.751 0.401 0.432 0.818 0.364 CB 1.327 10 residues pruned to eliminate duplicates Z: 9 13.296 1.637 0.993 0.884 1.000 0.500 N 1.042 9 residues pruned to eliminate duplicates Z: 8 11.912 1.784 0.693 0.837 0.857 0.571 CB 1.301 8 residues pruned to eliminate duplicates Z: 10 13.487 1.912 1.147 0.680 0.667 0.444 CB 1.392 10 residues pruned to eliminate duplicates Z: 9 22.724 2.004 1.025 0.784 1.000 0.375 CB 1.541 12 residues pruned to eliminate duplicates Z: 9 14.315 1.811 1.058 0.905 0.875 0.625 CB 1.104 8 residues pruned to eliminate duplicates Z: 8 11.871 1.810 1.059 0.813 0.857 0.571 CB 1.070 8 residues pruned to eliminate duplicates Z: 10 6.179 1.746 0.389 0.504 0.889 0.444 CB 0.952 9 residues pruned to eliminate duplicates Z: 7 3.516 1.874 0.474 0.245 0.667 0.000 CB 1.047 7 residues pruned to eliminate duplicates Z: 9 6.077 1.956 0.368 0.320 1.000 0.250 CB 0.979 10 residues pruned to eliminate duplicates Z: 9 8.680 1.844 0.163 0.791 0.875 0.750 CB 1.268 9 residues pruned to eliminate duplicates Z: 7 8.494 1.855 0.684 0.661 0.833 0.500 CB 1.147 7 residues pruned to eliminate duplicates Z: 11 3.735 1.733 0.365 0.485 0.700 0.500 CB 0.724 11 residues pruned to eliminate duplicates Z: 12 8.658 1.864 0.650 0.467 0.727 0.455 CB 1.208 6 residues pruned to eliminate duplicates Z: 6 5.901 1.790 0.223 0.518 1.000 0.400 N 1.184 Z: 6 2.401 1.519 0.077 0.441 0.800 0.400 O 0.871 6 residues pruned to eliminate duplicates Z: 6 6.381 1.939 0.530 0.383 0.800 0.000 O 1.362 7 residues pruned to eliminate duplicates 177 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 8 D: 6 E: 9 F: 6 G: 7 H: 9 I: 7 J: 11 K: 7 L: 8 M: 6 N: 13 O: 9 P: 15 Q: 10 R: 10 S: 8 T: 10 CC for partial structure against native data = 10.52 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.520, Connect. = 0.633 for dens.mod. cycle 1 = 0.300, Contrast = 0.603, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 0.628, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 0.620, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.615, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.612, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.610, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.607, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.606, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2910 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 520 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.524 2.300 -0.009 0.612 0.833 0.500 CB 1.261 B: 9 5.187 1.943 0.285 0.330 0.875 0.500 N 1.011 C: 15 14.693 1.819 0.467 0.750 0.929 0.714 CB 1.268 D: 7 4.954 2.021 0.100 0.397 0.667 0.667 N 1.520 E: 9 5.398 1.913 0.185 0.294 0.875 0.500 CB 1.211 F: 7 6.798 2.054 0.475 0.357 0.833 0.500 CB 1.283 G: 10 13.678 2.064 0.254 0.863 1.000 0.778 CB 1.293 10 residues pruned to eliminate duplicates H: 9 7.993 1.661 0.353 0.523 0.875 0.250 CB 1.405 I: 7 11.386 2.029 0.481 0.657 0.833 0.500 CA 1.604 J: 8 4.515 1.906 0.198 0.277 0.714 0.429 CB 1.347 7 residues pruned to eliminate duplicates K: 8 9.639 1.766 0.450 0.667 1.000 0.571 CA 1.220 L: 9 8.560 1.951 0.262 0.672 0.875 0.625 CB 1.199 7 residues pruned to eliminate duplicates M: 6 7.397 1.795 0.414 0.676 0.800 0.600 C 1.386 N: 7 3.901 1.886 -0.189 0.325 0.833 0.667 CB 1.515 O: 7 7.062 1.717 0.368 0.549 1.000 0.833 CB 1.170 7 1.842 1.693 0.191 0.401 0.833 0.667 CB 0.496 ? P: 8 3.721 1.771 0.421 0.255 0.571 0.286 CB 1.296 7 residues pruned to eliminate duplicates Q: 7 2.725 1.877 0.165 0.340 0.667 0.333 CB 0.908 R: 8 8.712 1.704 0.745 0.866 0.857 0.571 CB 0.946 S: 7 4.960 1.569 0.060 0.535 0.833 0.333 O 1.411 T: 6 7.787 2.278 0.257 0.399 0.800 0.200 CA 1.691 U: 6 6.254 2.158 0.042 0.493 0.800 0.800 CB 1.566 7 residues pruned to eliminate duplicates V: 11 14.960 1.964 0.434 0.838 0.800 0.700 CB 1.569 9 residues pruned to eliminate duplicates W: 6 3.713 1.759 0.029 0.673 0.800 0.600 N 0.977 X: 6 5.211 1.930 0.016 0.524 0.800 0.600 N 1.451 Y: 10 4.170 1.494 0.391 0.166 0.889 0.444 CB 1.129 7 residues pruned to eliminate duplicates Z: 7 5.461 2.135 0.121 0.265 0.667 0.333 N 1.825 Z: 7 4.205 1.621 0.476 0.410 0.833 0.500 O 0.946 7 residues pruned to eliminate duplicates Z: 10 4.329 1.790 0.374 0.363 0.556 0.222 CB 1.224 7 residues pruned to eliminate duplicates Z: 7 4.905 1.751 0.237 0.882 1.000 0.833 CB 0.669 Z: 7 8.135 2.264 0.094 0.582 0.667 0.500 O 1.859 Z: 6 6.251 1.851 0.302 0.748 0.800 0.800 N 1.161 Z: 6 5.933 1.523 0.451 0.805 1.000 0.600 CB 0.920 Z: 6 11.045 1.711 0.933 0.631 1.000 0.600 CA 1.320 Z: 6 6.787 1.955 0.251 0.531 0.800 0.400 CB 1.505 6 1.677 1.558 -0.219 0.409 0.600 0.400 CB 1.130 ? Z: 13 5.172 1.874 0.170 0.281 0.833 0.500 CB 1.047 12 residues pruned to eliminate duplicates Z: 6 4.928 1.900 -0.015 0.628 1.000 0.600 CB 1.043 6 residues pruned to eliminate duplicates Z: 7 2.247 1.481 0.129 0.344 0.833 0.500 CB 0.780 Z: 9 9.246 1.932 0.277 0.487 1.000 0.625 CB 1.341 9 residues pruned to eliminate duplicates Z: 8 5.363 1.568 0.516 0.771 1.000 0.571 CB 0.671 5 residues pruned to eliminate duplicates Z: 6 7.895 2.186 0.667 0.559 0.600 0.400 N 1.526 7 residues pruned to eliminate duplicates Z: 7 6.427 1.585 0.442 0.488 1.000 0.833 CB 1.163 Z: 7 5.784 1.667 0.330 0.556 0.833 0.333 CB 1.210 Z: 8 9.013 1.718 0.248 0.579 1.000 0.857 N 1.473 Z: 7 3.086 1.597 0.564 0.392 0.667 0.667 CB 0.848 Z: 6 2.805 1.720 0.189 0.450 1.000 0.600 CB 0.645 Z: 10 7.898 1.701 0.231 0.519 0.889 0.556 N 1.388 10 residues pruned to eliminate duplicates Z: 6 11.422 2.058 0.334 0.580 1.000 1.000 CB 1.722 5 residues pruned to eliminate duplicates Z: 6 2.218 1.433 0.212 0.315 0.800 0.600 CB 0.876 Z: 8 7.629 1.911 0.469 0.358 0.857 0.429 CB 1.396 8 residues pruned to eliminate duplicates Z: 6 2.866 1.647 0.048 0.629 0.800 0.600 N 0.823 6 1.107 1.189 0.065 0.100 0.800 0.400 CB 0.814 ? 6 1.989 1.429 0.788 0.361 0.600 0.400 N 0.674 ? Z: 6 6.078 1.886 0.450 0.864 0.800 0.800 CB 0.911 6 residues pruned to eliminate duplicates Z: 9 12.498 1.920 0.693 0.901 1.000 1.000 CB 0.971 10 residues pruned to eliminate duplicates Z: 6 7.744 1.757 0.673 0.477 1.000 0.400 CA 1.207 Z: 7 4.718 1.688 0.322 0.250 0.833 0.833 O 1.381 Z: 6 4.864 1.879 -0.206 0.790 1.000 0.800 CB 1.131 6 residues pruned to eliminate duplicates Z: 6 2.456 1.494 0.552 0.346 0.600 0.600 N 0.933 Z: 6 4.544 1.949 -0.087 0.474 1.000 0.800 CB 1.173 Z: 9 4.083 1.114 0.610 0.619 1.000 0.500 CB 0.719 Z: 10 9.050 2.170 0.350 0.311 0.778 0.111 CB 1.632 Z: 7 5.528 1.672 0.437 0.393 1.000 0.333 CB 1.052 Z: 8 4.701 1.712 0.701 0.428 0.857 0.571 CB 0.767 Z: 7 2.234 1.188 -0.249 0.774 0.833 0.667 CB 0.963 Z: 8 8.441 1.835 0.481 0.459 1.000 0.714 CB 1.224 8 residues pruned to eliminate duplicates Z: 7 2.504 1.630 0.621 0.155 0.667 0.167 N 0.886 Z: 8 4.766 1.611 0.675 0.340 0.857 0.429 O 0.928 Z: 9 4.171 1.496 0.605 0.379 0.750 0.500 CB 0.931 Z: 6 2.026 1.317 0.213 0.479 0.800 0.400 CB 0.724 Z: 7 3.047 1.362 0.609 0.253 0.833 0.500 CB 0.905 Z: 6 5.502 1.767 0.134 0.499 0.800 0.400 O 1.537 6 residues pruned to eliminate duplicates Z: 12 5.276 1.421 0.118 0.710 1.000 0.636 CB 0.827 Z: 7 4.628 1.403 0.709 0.700 0.833 0.667 CB 0.788 Z: 6 4.130 1.624 0.105 0.351 1.000 0.400 O 1.209 Z: 7 7.950 2.246 0.343 0.477 0.833 0.500 CB 1.321 7 residues pruned to eliminate duplicates Z: 7 4.414 1.763 0.552 0.332 0.833 0.500 CB 0.950 Z: 8 3.248 1.651 0.292 0.623 0.857 0.714 CB 0.598 6 1.557 1.325 -0.020 0.299 0.600 0.600 C 1.118 ? Z: 6 2.244 1.607 -0.158 0.295 0.800 0.800 N 1.166 Z: 8 5.142 1.718 0.171 0.417 1.000 0.571 CB 1.053 Z: 12 7.260 1.648 0.480 0.471 0.727 0.455 CB 1.272 12 residues pruned to eliminate duplicates Z: 7 3.892 1.522 -0.063 0.395 1.000 0.500 N 1.244 Z: 10 6.932 1.620 0.578 0.680 0.667 0.444 N 1.148 10 residues pruned to eliminate duplicates Z: 13 3.912 1.456 0.239 0.350 0.750 0.250 N 0.983 Z: 8 3.090 1.329 0.464 0.337 0.714 0.429 CB 1.004 Z: 6 3.342 1.170 0.482 0.647 0.800 0.600 O 0.940 Z: 11 8.112 1.691 0.710 0.405 0.800 0.600 CB 1.225 10 residues pruned to eliminate duplicates Z: 8 3.851 1.622 0.235 0.287 0.714 0.571 CB 1.292 Z: 6 2.865 1.506 0.708 0.654 0.800 0.400 CB 0.539 Z: 6 5.869 1.664 0.130 0.596 1.000 0.600 CB 1.272 6 residues pruned to eliminate duplicates Z: 6 2.065 1.157 0.679 0.295 0.800 0.200 N 0.747 Z: 7 7.034 1.950 0.716 0.455 0.833 0.167 CB 1.079 Z: 9 5.395 1.532 0.490 0.412 1.000 0.375 CB 0.917 Z: 7 2.015 1.145 0.450 0.247 0.833 0.667 N 0.795 Z: 6 2.225 1.356 0.199 0.366 0.600 0.400 CB 1.178 Z: 9 6.130 1.701 0.656 0.457 0.875 0.500 CB 0.919 Z: 8 3.999 1.278 0.473 0.446 0.714 0.429 CA 1.188 Z: 16 4.293 1.621 0.400 0.265 0.600 0.267 CB 1.064 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 6.881 1.848 0.211 0.479 0.857 0.286 CB 1.384 17 residues pruned to eliminate duplicates Z: 6 4.249 2.126 -0.345 0.466 1.000 0.200 CB 1.413 6 residues pruned to eliminate duplicates Z: 9 10.639 2.253 0.210 0.401 0.875 0.375 CB 1.750 9 residues pruned to eliminate duplicates Z: 12 6.834 2.024 0.236 0.347 0.727 0.182 CB 1.337 9 residues pruned to eliminate duplicates Z: 6 4.007 1.578 0.441 0.238 0.800 0.000 CB 1.334 6 residues pruned to eliminate duplicates Z: 10 6.660 2.083 0.001 0.382 0.778 0.222 CB 1.552 10 residues pruned to eliminate duplicates Z: 10 10.637 2.078 0.251 0.402 1.000 0.222 CB 1.512 12 residues pruned to eliminate duplicates Z: 8 3.857 1.310 0.604 0.494 0.714 0.429 CB 0.977 9 residues pruned to eliminate duplicates Z: 7 6.273 1.608 0.618 0.323 0.833 0.333 CA 1.435 7 residues pruned to eliminate duplicates Z: 9 7.163 1.963 0.288 0.372 0.875 0.625 CB 1.313 9 residues pruned to eliminate duplicates Z: 12 6.100 1.656 0.401 0.434 0.909 0.455 CB 0.934 7 residues pruned to eliminate duplicates Z: 6 9.236 1.809 0.734 0.548 1.000 0.200 CB 1.257 6 residues pruned to eliminate duplicates Z: 7 8.693 2.082 0.194 0.443 1.000 0.667 CB 1.514 7 residues pruned to eliminate duplicates Z: 10 10.162 1.906 0.300 0.591 1.000 0.778 CB 1.253 10 residues pruned to eliminate duplicates Z: 6 2.668 1.348 0.337 0.660 0.800 0.600 CB 0.713 Z: 7 4.451 1.848 0.185 0.411 1.000 0.333 CB 0.911 10 residues pruned to eliminate duplicates Z: 6 4.248 1.506 0.328 0.324 1.000 0.600 CB 1.152 6 residues pruned to eliminate duplicates Z: 6 3.612 1.991 0.115 0.324 0.800 0.200 CB 1.104 Z: 6 4.437 1.524 0.558 0.397 1.000 0.600 O 0.932 5 residues pruned to eliminate duplicates Z: 6 6.166 1.791 0.785 0.395 1.000 0.800 CB 0.963 5 residues pruned to eliminate duplicates Z: 10 9.297 1.810 0.177 0.575 1.000 0.333 CA 1.354 7 residues pruned to eliminate duplicates Z: 9 12.241 1.857 0.567 0.673 1.000 0.500 CB 1.268 8 residues pruned to eliminate duplicates Z: 8 13.720 2.138 0.505 0.626 1.000 0.429 CB 1.431 8 residues pruned to eliminate duplicates Z: 11 8.848 2.167 0.032 0.399 0.900 0.500 CB 1.545 10 residues pruned to eliminate duplicates Z: 9 14.090 1.832 0.654 0.756 1.000 0.500 CB 1.310 9 residues pruned to eliminate duplicates Z: 8 6.228 1.924 0.372 0.385 0.714 0.429 N 1.411 8 residues pruned to eliminate duplicates Z: 6 7.556 2.216 0.303 0.393 0.800 0.600 N 1.638 6 residues pruned to eliminate duplicates Z: 6 6.739 2.240 0.032 0.405 0.800 0.600 N 1.800 6 residues pruned to eliminate duplicates Z: 6 9.999 2.154 0.255 0.473 1.000 0.200 N 1.699 6 residues pruned to eliminate duplicates Z: 6 8.265 2.038 0.303 0.465 1.000 1.000 CB 1.442 7 residues pruned to eliminate duplicates Z: 6 7.037 1.822 0.245 0.458 1.000 0.800 CB 1.447 6 residues pruned to eliminate duplicates Z: 6 5.371 1.869 0.035 0.560 1.000 0.400 N 1.172 6 residues pruned to eliminate duplicates Z: 6 4.932 1.894 0.018 0.565 0.800 0.200 CB 1.342 5 residues pruned to eliminate duplicates Z: 6 3.101 1.562 0.019 0.509 0.800 0.400 CB 1.080 6 residues pruned to eliminate duplicates Z: 6 2.504 2.023 -0.276 0.261 0.800 0.000 CB 1.257 6 residues pruned to eliminate duplicates Z: 7 4.247 1.775 0.382 0.228 0.667 0.500 O 1.456 Z: 9 11.117 2.095 0.609 0.484 0.875 0.375 CB 1.354 13 residues pruned to eliminate duplicates Z: 12 9.939 1.989 0.597 0.345 0.727 0.273 N 1.535 13 residues pruned to eliminate duplicates Z: 12 10.043 1.957 0.664 0.520 0.727 0.455 CB 1.253 9 residues pruned to eliminate duplicates Z: 7 6.201 2.033 0.418 0.493 0.667 0.167 CB 1.326 7 residues pruned to eliminate duplicates Z: 13 7.105 2.009 0.319 0.225 0.750 0.333 CB 1.423 13 residues pruned to eliminate duplicates Z: 11 12.130 2.108 0.616 0.379 0.800 0.100 CB 1.601 11 residues pruned to eliminate duplicates Z: 9 8.729 1.937 0.257 0.476 0.875 0.500 N 1.485 9 residues pruned to eliminate duplicates Z: 13 8.972 1.997 0.300 0.366 0.750 0.417 CB 1.537 13 residues pruned to eliminate duplicates Z: 11 3.678 1.931 0.373 0.261 0.500 0.300 N 1.153 Z: 8 7.470 1.755 0.196 0.725 1.000 0.714 CB 1.098 8 residues pruned to eliminate duplicates Z: 11 8.924 1.910 0.338 0.552 0.900 0.400 CB 1.166 10 residues pruned to eliminate duplicates Z: 9 11.563 1.799 0.660 0.703 1.000 0.500 CB 1.138 9 residues pruned to eliminate duplicates Z: 9 8.640 1.869 0.572 0.492 0.750 0.625 CB 1.398 9 residues pruned to eliminate duplicates Z: 19 6.746 1.752 0.511 0.311 0.667 0.333 CB 1.111 19 residues pruned to eliminate duplicates Z: 7 13.190 2.147 0.792 0.522 1.000 0.500 CB 1.370 7 residues pruned to eliminate duplicates Z: 6 7.518 2.585 -0.105 0.433 0.800 0.200 CB 1.948 6 residues pruned to eliminate duplicates Z: 7 7.561 2.193 0.483 0.369 0.833 0.500 CB 1.311 7 residues pruned to eliminate duplicates Z: 11 13.122 2.240 0.760 0.493 0.800 0.300 CB 1.326 12 residues pruned to eliminate duplicates Z: 16 17.474 1.835 0.517 0.801 1.000 0.467 CB 1.246 16 residues pruned to eliminate duplicates Z: 11 19.403 2.230 0.419 0.843 0.900 0.500 CB 1.604 14 residues pruned to eliminate duplicates Z: 13 17.398 2.117 0.311 0.799 1.000 0.500 CB 1.393 13 residues pruned to eliminate duplicates Z: 10 7.186 1.858 0.819 0.401 0.889 0.222 CB 0.885 10 residues pruned to eliminate duplicates Z: 8 5.862 1.991 0.233 0.437 0.714 0.143 CB 1.348 8 residues pruned to eliminate duplicates Z: 13 16.072 2.026 0.514 0.836 0.833 0.583 N 1.359 12 residues pruned to eliminate duplicates Z: 6 5.805 1.872 0.095 0.656 0.800 0.600 N 1.369 11 residues pruned to eliminate duplicates Z: 19 20.595 1.856 0.417 0.833 0.944 0.611 CB 1.466 17 residues pruned to eliminate duplicates Z: 8 13.415 1.918 0.498 0.765 1.000 0.571 CB 1.395 8 residues pruned to eliminate duplicates Z: 8 8.325 1.862 0.307 0.731 0.857 0.429 CB 1.225 8 residues pruned to eliminate duplicates Z: 9 10.578 1.840 0.535 0.704 0.875 0.250 CB 1.257 9 residues pruned to eliminate duplicates Z: 7 11.528 1.724 0.839 0.833 1.000 0.667 CB 1.114 12 residues pruned to eliminate duplicates Z: 6 3.571 2.047 0.199 0.760 0.400 0.200 CB 1.292 6 residues pruned to eliminate duplicates Z: 6 6.926 1.708 1.067 0.853 0.800 0.600 CB 0.811 6 residues pruned to eliminate duplicates Z: 6 9.770 1.727 1.002 0.873 1.000 0.400 CB 0.920 6 residues pruned to eliminate duplicates Z: 8 9.219 1.701 0.884 0.754 0.857 0.714 CB 1.011 8 residues pruned to eliminate duplicates Z: 7 6.121 2.108 0.297 0.339 1.000 0.500 CB 1.089 7 residues pruned to eliminate duplicates Z: 7 4.531 2.021 0.330 0.432 0.833 0.667 CB 0.886 13 residues pruned to eliminate duplicates Z: 9 6.001 1.808 0.274 0.244 1.000 0.375 CB 1.237 7 residues pruned to eliminate duplicates Z: 6 3.088 2.036 0.135 0.425 0.600 0.200 CB 1.077 6 residues pruned to eliminate duplicates Z: 8 7.237 2.056 0.407 0.238 1.000 0.143 CB 1.282 8 residues pruned to eliminate duplicates Z: 6 14.909 2.232 0.360 0.842 1.000 0.800 CB 1.637 7 residues pruned to eliminate duplicates Z: 7 11.252 2.143 0.323 0.736 1.000 0.500 CB 1.311 7 residues pruned to eliminate duplicates Z: 10 6.428 1.819 0.529 0.640 0.889 0.667 CB 0.760 9 residues pruned to eliminate duplicates Z: 7 8.684 2.064 0.146 0.714 1.000 0.167 CB 1.234 7 residues pruned to eliminate duplicates Z: 13 7.743 1.996 0.291 0.468 0.833 0.583 CB 1.075 27 residues pruned to eliminate duplicates Z: 8 4.382 1.670 0.557 0.447 0.857 0.571 CB 0.784 7 residues pruned to eliminate duplicates Z: 6 8.364 1.803 0.409 0.814 1.000 0.800 CB 1.120 6 residues pruned to eliminate duplicates Z: 8 7.195 1.585 0.364 0.692 1.000 0.429 CB 1.055 8 residues pruned to eliminate duplicates Z: 8 6.368 1.991 0.492 0.719 0.714 0.571 CB 0.931 8 residues pruned to eliminate duplicates 192 residues left after pruning, divided into chains as follows: A: 9 B: 9 C: 6 D: 8 E: 6 F: 7 G: 13 H: 8 I: 14 J: 9 K: 8 L: 12 M: 7 N: 7 O: 11 P: 12 Q: 19 R: 9 S: 8 T: 10 CC for partial structure against native data = 10.35 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.472, Connect. = 0.630 for dens.mod. cycle 1 = 0.300, Contrast = 0.561, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.595, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.595, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.595, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.595, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.595, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.595, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.594, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2950 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 544 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 17.920 2.212 0.199 0.823 1.000 0.800 CB 1.616 B: 6 6.836 1.631 0.396 0.640 1.000 0.800 N 1.178 C: 11 7.788 1.726 0.150 0.435 0.900 0.600 N 1.475 D: 8 4.312 2.115 -0.102 0.556 0.714 0.286 CB 1.138 E: 12 19.399 2.184 0.323 0.801 1.000 0.636 CB 1.556 11 residues pruned to eliminate duplicates F: 8 5.038 1.941 0.091 0.359 0.714 0.429 N 1.465 G: 8 3.513 1.745 0.270 0.507 0.714 0.714 CB 0.833 H: 10 14.117 2.060 0.339 0.491 1.000 0.333 CB 1.722 I: 8 11.943 1.996 0.806 0.698 0.857 0.429 CB 1.220 J: 13 13.236 2.033 0.443 0.367 0.917 0.417 CB 1.638 10 residues pruned to eliminate duplicates K: 7 6.324 1.839 0.246 0.387 0.833 0.667 CB 1.525 L: 9 8.638 1.732 0.439 0.880 1.000 0.875 CB 0.888 M: 9 7.549 1.861 0.106 0.857 1.000 1.000 CB 0.955 9 residues pruned to eliminate duplicates N: 6 4.417 1.876 0.437 0.339 0.800 0.400 CB 1.092 O: 8 5.519 1.922 0.568 0.380 0.571 0.429 CB 1.376 P: 6 3.921 1.791 0.469 0.392 0.600 0.400 CB 1.245 Q: 8 7.259 1.788 0.260 0.826 0.714 0.571 CB 1.286 7 1.573 1.361 0.483 0.247 0.500 0.500 N 0.852 ? R: 8 3.864 1.491 -0.024 0.401 1.000 0.571 CB 1.114 S: 6 4.810 1.718 0.310 0.330 1.000 0.600 CB 1.151 5 residues pruned to eliminate duplicates T: 8 6.519 1.767 0.258 0.512 0.857 0.571 CB 1.278 U: 6 5.230 2.055 0.261 0.632 0.600 0.200 CB 1.329 6 residues pruned to eliminate duplicates V: 9 4.027 1.671 0.028 0.355 0.875 0.500 CB 1.107 W: 6 7.180 1.809 0.200 0.708 0.800 0.600 O 1.531 6 residues pruned to eliminate duplicates X: 13 10.077 1.899 0.389 0.505 0.917 0.750 CB 1.198 8 residues pruned to eliminate duplicates Y: 11 8.387 1.730 0.551 0.373 0.800 0.200 CB 1.415 Z: 10 6.666 1.698 0.668 0.763 0.889 0.778 CB 0.698 10 residues pruned to eliminate duplicates Z: 7 6.851 1.719 0.544 0.407 1.000 0.333 CB 1.162 Z: 6 3.240 1.450 0.444 0.394 0.800 0.400 CA 0.967 Z: 6 4.991 1.991 0.153 0.474 0.800 0.400 CB 1.248 Z: 9 2.791 1.491 0.240 0.367 0.875 0.375 CB 0.703 Z: 11 8.923 1.988 0.187 0.461 0.900 0.400 CB 1.382 11 residues pruned to eliminate duplicates Z: 7 7.890 2.120 0.507 0.282 0.833 0.500 CB 1.548 Z: 10 4.702 1.870 0.049 0.367 0.667 0.556 CB 1.383 10 residues pruned to eliminate duplicates Z: 10 7.051 1.541 0.468 0.605 0.889 0.556 CB 1.058 7 residues pruned to eliminate duplicates Z: 13 6.411 2.005 0.042 0.373 0.667 0.417 CB 1.522 13 residues pruned to eliminate duplicates Z: 6 6.690 1.741 0.611 0.776 0.800 0.600 CB 1.045 6 residues pruned to eliminate duplicates Z: 7 3.753 1.741 0.441 0.677 0.833 0.500 CB 0.623 Z: 11 14.277 2.042 0.507 0.784 0.900 0.500 N 1.269 9 residues pruned to eliminate duplicates Z: 6 2.105 2.128 -0.371 0.264 1.000 0.800 CB 0.920 Z: 9 6.387 1.643 0.414 0.299 0.875 0.625 CB 1.390 5 residues pruned to eliminate duplicates Z: 9 5.871 1.329 0.538 0.688 1.000 0.750 CA 0.855 Z: 7 2.781 1.856 0.018 0.421 0.833 0.500 CB 0.783 Z: 9 5.262 1.571 0.586 0.451 0.750 0.375 CB 1.047 Z: 6 9.235 1.834 0.809 0.840 0.800 0.600 CB 1.161 13 residues pruned to eliminate duplicates Z: 10 11.729 1.868 0.341 0.888 0.889 0.444 CB 1.264 9 residues pruned to eliminate duplicates 6 1.368 1.275 0.082 0.429 0.800 0.800 CB 0.597 ? Z: 8 5.147 1.826 0.374 0.434 0.714 0.571 CB 1.162 Z: 6 5.124 1.584 0.868 0.590 0.600 0.400 N 1.184 Z: 6 4.869 1.744 0.142 0.530 0.800 0.600 N 1.327 6 residues pruned to eliminate duplicates Z: 10 8.352 1.997 0.264 0.515 0.667 0.444 CB 1.630 9 residues pruned to eliminate duplicates Z: 7 4.598 1.785 -0.087 0.675 0.833 0.833 O 1.176 Z: 7 6.729 1.681 0.172 0.771 1.000 0.500 O 1.098 Z: 7 4.060 1.699 0.200 0.387 0.667 0.333 CB 1.375 Z: 6 7.201 1.786 0.198 0.697 1.000 0.600 O 1.257 Z: 6 2.843 1.787 0.562 0.316 0.400 0.400 CB 1.396 Z: 9 8.706 1.826 0.640 0.448 0.750 0.625 N 1.446 11 residues pruned to eliminate duplicates Z: 8 2.895 1.920 0.418 0.210 0.714 0.143 N 0.792 8 residues pruned to eliminate duplicates Z: 6 2.263 1.526 0.767 0.321 0.600 0.400 CB 0.762 Z: 13 5.647 1.540 0.586 0.501 0.833 0.333 CB 0.800 13 residues pruned to eliminate duplicates Z: 7 2.363 1.395 0.199 0.535 0.833 0.667 CB 0.669 7 residues pruned to eliminate duplicates Z: 16 7.669 1.908 0.157 0.399 0.867 0.533 CB 1.151 15 residues pruned to eliminate duplicates Z: 6 5.411 1.757 0.381 0.484 0.800 0.400 N 1.267 Z: 8 9.586 1.705 0.659 0.576 1.000 0.429 CB 1.190 9 residues pruned to eliminate duplicates Z: 9 6.236 1.739 0.216 0.442 0.875 0.625 N 1.265 8 residues pruned to eliminate duplicates Z: 16 11.568 1.883 0.321 0.446 0.867 0.533 CB 1.466 9 residues pruned to eliminate duplicates Z: 6 2.057 1.586 0.354 0.487 0.800 0.600 CB 0.542 Z: 6 2.374 1.324 0.460 0.297 1.000 0.800 N 0.690 Z: 7 2.757 1.424 0.316 0.317 0.833 0.667 N 0.882 Z: 8 2.344 1.617 -0.159 0.358 0.714 0.714 N 1.063 8 residues pruned to eliminate duplicates Z: 9 2.495 1.428 0.448 0.573 0.875 0.500 CB 0.454 Z: 8 8.194 1.863 0.415 0.348 0.857 0.571 N 1.616 7 residues pruned to eliminate duplicates Z: 9 13.547 2.249 0.416 0.484 0.875 0.375 CB 1.747 9 residues pruned to eliminate duplicates Z: 12 7.439 1.784 0.332 0.488 0.909 0.545 CB 1.050 8 residues pruned to eliminate duplicates Z: 6 2.406 1.387 0.176 0.464 0.800 0.400 CB 0.855 Z: 13 6.751 1.682 0.671 0.449 0.750 0.333 CB 0.974 12 residues pruned to eliminate duplicates Z: 6 3.808 1.582 0.057 0.824 0.800 0.600 O 0.961 Z: 9 5.724 1.981 0.191 0.414 1.000 0.250 CB 0.939 8 residues pruned to eliminate duplicates 6 1.379 1.297 0.186 0.300 0.800 0.600 CB 0.627 ? Z: 7 5.728 1.681 0.515 0.243 0.833 0.333 CB 1.482 Z: 12 8.272 2.013 0.067 0.575 0.909 0.727 CB 1.189 12 residues pruned to eliminate duplicates Z: 6 3.452 1.472 0.204 0.468 1.000 0.400 CB 0.900 6 residues pruned to eliminate duplicates Z: 12 9.570 2.080 0.298 0.377 0.818 0.545 CB 1.489 16 residues pruned to eliminate duplicates Z: 6 2.738 1.277 0.203 0.348 1.000 0.800 CB 0.940 Z: 6 4.909 1.885 0.327 0.540 1.000 0.600 CB 0.844 5 residues pruned to eliminate duplicates Z: 7 2.520 1.436 0.272 0.514 0.833 0.500 CB 0.667 Z: 8 10.024 2.040 0.479 0.402 0.857 0.286 CB 1.625 8 residues pruned to eliminate duplicates Z: 6 5.920 1.431 1.049 0.460 0.800 0.600 C 1.175 Z: 6 2.254 1.591 0.365 0.100 0.800 0.800 CB 0.967 Z: 10 5.375 1.570 0.259 0.442 1.000 0.556 CB 0.962 6 residues pruned to eliminate duplicates Z: 7 4.937 1.921 0.231 0.346 1.000 0.500 N 1.008 Z: 6 5.865 1.730 0.842 0.677 0.800 0.600 N 0.874 Z: 7 2.657 1.418 0.592 0.244 0.667 0.333 N 0.969 Z: 7 6.225 1.824 0.370 0.541 0.833 0.333 CB 1.172 Z: 8 7.221 1.739 0.684 0.584 1.000 0.857 CB 0.860 Z: 7 6.445 1.771 0.539 0.532 0.833 0.500 CB 1.122 8 residues pruned to eliminate duplicates Z: 9 3.750 1.714 0.450 0.321 0.625 0.375 N 1.039 9 residues pruned to eliminate duplicates 8 1.938 1.182 0.547 0.389 0.714 0.286 N 0.631 ? Z: 9 4.990 1.666 -0.024 0.483 0.875 0.250 N 1.262 Z: 7 3.201 1.278 0.261 0.441 0.833 0.333 O 1.034 Z: 8 2.785 1.376 0.863 0.352 0.714 0.714 N 0.675 Z: 9 3.734 1.638 0.279 0.309 0.750 0.375 CB 1.039 Z: 7 2.531 1.947 0.205 0.135 0.667 0.333 CB 1.040 7 residues pruned to eliminate duplicates Z: 6 4.962 1.681 0.157 0.493 1.000 0.600 CB 1.149 Z: 6 3.139 1.410 0.336 0.568 0.800 0.600 CA 0.872 Z: 6 2.634 1.097 0.550 0.635 0.800 0.600 N 0.763 Z: 6 4.110 1.688 0.445 0.368 1.000 0.600 CB 0.868 Z: 9 6.118 1.565 0.685 0.415 0.875 0.500 CB 1.024 Z: 6 2.289 0.950 0.491 0.599 1.000 0.800 N 0.658 Z: 9 7.047 1.704 0.450 0.461 0.875 0.625 CB 1.199 8 residues pruned to eliminate duplicates Z: 18 11.104 1.746 0.555 0.470 0.765 0.588 N 1.338 8 residues pruned to eliminate duplicates Z: 6 3.184 1.464 0.709 0.437 0.800 0.600 N 0.759 Z: 6 2.957 1.408 0.566 0.296 0.800 0.400 CB 0.942 Using tripeptides from previous cycle as seeds Z: 7 6.254 2.005 0.046 0.352 1.000 0.500 CB 1.429 7 residues pruned to eliminate duplicates Z: 10 9.716 1.779 0.341 0.465 1.000 0.556 CB 1.406 8 residues pruned to eliminate duplicates Z: 6 4.560 1.592 0.697 0.428 1.000 0.600 N 0.813 Z: 7 4.428 1.565 0.513 0.238 0.833 0.500 CB 1.242 Z: 6 3.575 1.152 0.804 0.486 1.000 0.200 CA 0.780 5 residues pruned to eliminate duplicates Z: 8 4.772 1.600 0.546 0.560 0.714 0.714 CB 0.963 8 residues pruned to eliminate duplicates Z: 10 5.707 1.652 0.172 0.489 0.889 0.333 CB 1.118 8 residues pruned to eliminate duplicates Z: 9 8.624 1.703 0.470 0.563 1.000 0.500 CB 1.146 9 residues pruned to eliminate duplicates Z: 9 7.853 1.718 0.348 0.497 1.000 0.375 N 1.203 9 residues pruned to eliminate duplicates Z: 8 10.316 1.773 0.452 0.534 1.000 0.286 N 1.465 8 residues pruned to eliminate duplicates Z: 9 7.595 1.744 0.170 0.512 1.000 0.375 CB 1.301 9 residues pruned to eliminate duplicates Z: 8 4.197 1.498 0.281 0.390 0.857 0.714 N 1.084 8 residues pruned to eliminate duplicates Z: 6 3.450 1.340 0.667 0.292 0.800 0.400 CA 1.089 6 residues pruned to eliminate duplicates Z: 6 3.531 1.502 0.462 0.453 0.800 0.200 CB 0.943 5 residues pruned to eliminate duplicates Z: 6 3.951 1.853 0.673 0.271 0.600 0.000 N 1.232 Z: 7 5.335 1.813 0.407 0.374 0.833 0.167 CB 1.172 13 residues pruned to eliminate duplicates Z: 9 8.342 1.855 0.658 0.335 0.875 0.250 CB 1.312 8 residues pruned to eliminate duplicates Z: 6 3.640 1.486 0.446 0.382 0.800 0.400 O 1.073 6 residues pruned to eliminate duplicates Z: 12 7.915 2.159 0.061 0.393 0.818 0.364 CB 1.426 12 residues pruned to eliminate duplicates Z: 12 7.590 2.028 0.010 0.430 0.818 0.182 CB 1.467 12 residues pruned to eliminate duplicates Z: 7 4.305 1.981 0.192 0.355 0.667 0.333 CB 1.306 7 residues pruned to eliminate duplicates Z: 13 12.515 2.078 0.386 0.354 0.917 0.417 CB 1.603 12 residues pruned to eliminate duplicates Z: 8 7.097 1.612 0.831 0.397 0.857 0.429 CB 1.182 7 residues pruned to eliminate duplicates Z: 7 5.881 1.577 0.775 0.368 0.833 0.333 CA 1.185 7 residues pruned to eliminate duplicates Z: 6 5.044 1.582 0.188 0.683 0.800 0.600 N 1.268 6 residues pruned to eliminate duplicates Z: 8 9.088 1.864 0.551 0.431 1.000 0.429 O 1.276 8 residues pruned to eliminate duplicates Z: 15 11.869 1.987 0.266 0.511 1.000 0.571 CB 1.248 15 residues pruned to eliminate duplicates Z: 6 7.445 1.922 0.464 0.417 0.800 0.400 CB 1.612 Z: 7 4.843 1.871 0.440 0.223 0.833 0.500 CB 1.217 7 residues pruned to eliminate duplicates Z: 12 9.437 2.043 0.223 0.511 1.000 0.727 CB 1.126 18 residues pruned to eliminate duplicates Z: 30 11.340 1.710 0.383 0.412 0.862 0.345 CB 1.132 15 residues pruned to eliminate duplicates Z: 8 6.720 1.945 0.398 0.316 0.857 0.286 N 1.336 7 residues pruned to eliminate duplicates Z: 8 3.324 1.736 0.229 0.271 0.571 0.143 N 1.337 8 residues pruned to eliminate duplicates Z: 14 4.380 1.668 0.722 0.121 0.692 0.385 CB 0.983 14 residues pruned to eliminate duplicates Z: 8 6.893 1.925 0.581 0.338 0.857 0.429 CB 1.191 8 residues pruned to eliminate duplicates Z: 8 5.638 2.066 0.287 0.230 0.857 0.429 CB 1.281 8 residues pruned to eliminate duplicates Z: 9 5.361 1.888 0.311 0.283 0.875 0.500 CB 1.118 12 residues pruned to eliminate duplicates Z: 7 9.657 2.376 0.471 0.602 1.000 0.333 CB 1.024 8 residues pruned to eliminate duplicates Z: 7 8.071 2.381 0.100 0.628 1.000 0.500 CB 1.116 7 residues pruned to eliminate duplicates Z: 7 9.825 2.417 0.130 0.696 1.000 0.333 CB 1.229 7 residues pruned to eliminate duplicates Z: 11 8.113 2.221 0.026 0.368 0.900 0.300 CB 1.442 8 residues pruned to eliminate duplicates Z: 7 10.581 1.970 0.575 0.708 1.000 0.333 CB 1.152 6 residues pruned to eliminate duplicates Z: 6 3.563 1.617 0.813 0.750 1.000 0.600 CB 0.435 4 residues pruned to eliminate duplicates Z: 7 10.930 1.914 0.623 0.499 1.000 0.833 N 1.438 10 residues pruned to eliminate duplicates Z: 7 12.862 1.810 1.019 0.483 1.000 0.833 N 1.463 7 residues pruned to eliminate duplicates Z: 7 5.754 1.980 0.215 0.512 0.667 0.167 CB 1.447 Z: 7 6.072 1.782 0.044 0.578 1.000 0.333 N 1.236 6 residues pruned to eliminate duplicates Z: 7 6.340 1.976 -0.069 0.522 1.000 0.333 CB 1.377 7 residues pruned to eliminate duplicates Z: 9 5.034 1.896 -0.037 0.435 0.875 0.500 CB 1.192 9 residues pruned to eliminate duplicates Z: 12 11.438 2.120 0.324 0.479 0.909 0.636 CB 1.380 12 residues pruned to eliminate duplicates Z: 8 3.852 1.786 0.190 0.379 0.714 0.429 CA 1.091 8 residues pruned to eliminate duplicates Z: 11 15.545 2.263 0.506 0.409 0.900 0.600 N 1.763 12 residues pruned to eliminate duplicates Z: 7 6.638 1.820 0.614 0.785 0.833 0.167 CB 0.862 7 residues pruned to eliminate duplicates Z: 13 11.050 2.060 0.594 0.443 0.917 0.500 CB 1.123 13 residues pruned to eliminate duplicates Z: 9 3.748 1.676 0.626 0.267 0.625 0.250 CB 1.015 9 residues pruned to eliminate duplicates Z: 14 4.849 1.958 0.159 0.245 0.769 0.385 CB 1.034 12 residues pruned to eliminate duplicates Z: 10 11.592 1.988 0.276 0.560 0.889 0.444 CA 1.617 10 residues pruned to eliminate duplicates Z: 14 8.274 1.827 0.555 0.424 0.615 0.308 N 1.421 14 residues pruned to eliminate duplicates Z: 14 7.954 1.828 0.334 0.385 0.846 0.308 CB 1.209 14 residues pruned to eliminate duplicates Z: 13 7.630 1.920 0.235 0.495 0.833 0.417 CB 1.120 29 residues pruned to eliminate duplicates Z: 12 12.433 1.973 0.463 0.506 0.818 0.364 CB 1.577 Z: 9 11.577 2.021 0.630 0.536 0.875 0.375 CB 1.371 9 residues pruned to eliminate duplicates Z: 9 10.569 2.120 0.562 0.439 0.750 0.375 CB 1.602 9 residues pruned to eliminate duplicates Z: 8 12.855 2.129 0.626 0.546 1.000 0.571 CB 1.343 8 residues pruned to eliminate duplicates Z: 9 5.178 2.045 0.312 0.436 0.625 0.375 CB 1.167 9 residues pruned to eliminate duplicates Z: 11 14.971 2.074 0.575 0.686 0.900 0.800 CA 1.358 11 residues pruned to eliminate duplicates Z: 8 16.444 2.190 0.432 0.596 1.000 0.571 CA 1.807 7 residues pruned to eliminate duplicates Z: 14 23.926 2.056 0.470 0.855 1.000 0.692 N 1.621 13 residues pruned to eliminate duplicates Z: 16 19.611 1.986 0.448 0.765 1.000 0.733 N 1.392 16 residues pruned to eliminate duplicates Z: 15 22.344 2.062 0.495 0.855 1.000 0.643 N 1.430 16 residues pruned to eliminate duplicates Z: 16 21.251 2.044 0.490 0.784 0.933 0.600 N 1.503 15 residues pruned to eliminate duplicates Z: 15 21.627 2.079 0.478 0.794 1.000 0.714 N 1.453 16 residues pruned to eliminate duplicates Z: 11 16.654 2.023 0.667 0.875 0.900 0.800 N 1.263 11 residues pruned to eliminate duplicates Z: 14 19.397 2.203 0.564 0.603 0.846 0.385 CB 1.673 14 residues pruned to eliminate duplicates Z: 14 22.341 2.157 0.747 0.769 0.846 0.615 N 1.531 14 residues pruned to eliminate duplicates Z: 16 21.927 2.020 0.599 0.780 0.933 0.533 CB 1.468 16 residues pruned to eliminate duplicates Z: 8 10.173 2.000 0.584 0.558 0.857 0.286 CB 1.338 7 residues pruned to eliminate duplicates Z: 18 30.525 2.011 0.900 0.802 1.000 0.647 N 1.488 16 residues pruned to eliminate duplicates Z: 17 15.124 1.950 0.421 0.800 0.938 0.562 N 1.120 17 residues pruned to eliminate duplicates Z: 9 5.058 1.725 0.594 0.402 0.625 0.250 CB 1.154 Z: 10 11.511 1.887 0.508 0.769 0.889 0.778 CB 1.195 10 residues pruned to eliminate duplicates Z: 9 11.030 1.919 0.644 0.585 0.750 0.375 CB 1.519 10 residues pruned to eliminate duplicates Z: 11 13.083 1.652 0.674 0.873 1.000 0.700 CB 1.090 10 residues pruned to eliminate duplicates Z: 8 13.199 1.870 0.867 0.818 1.000 0.714 CB 1.084 8 residues pruned to eliminate duplicates Z: 9 12.840 1.946 0.476 0.796 0.875 0.250 CB 1.394 9 residues pruned to eliminate duplicates Z: 10 11.130 1.872 0.731 0.657 0.667 0.556 CB 1.485 10 residues pruned to eliminate duplicates Z: 9 12.617 1.929 0.783 0.763 0.750 0.500 CB 1.369 9 residues pruned to eliminate duplicates Z: 7 6.834 2.245 0.395 0.320 1.000 0.333 CB 1.085 6 residues pruned to eliminate duplicates Z: 6 7.058 2.232 0.419 0.333 0.800 0.000 CB 1.495 7 residues pruned to eliminate duplicates Z: 6 8.382 2.285 0.532 0.229 1.000 0.400 CB 1.471 6 residues pruned to eliminate duplicates Z: 6 6.647 2.232 0.238 0.450 0.800 0.400 CB 1.415 6 residues pruned to eliminate duplicates Z: 8 6.450 2.215 0.475 0.282 0.714 0.286 CB 1.337 8 residues pruned to eliminate duplicates Z: 11 17.411 1.947 0.553 0.894 1.000 0.900 CB 1.306 10 residues pruned to eliminate duplicates Z: 7 11.492 1.779 0.890 0.778 1.000 0.833 CB 1.092 7 residues pruned to eliminate duplicates Z: 10 10.715 1.798 0.495 0.900 1.000 1.000 CB 0.949 10 residues pruned to eliminate duplicates Z: 10 14.416 2.055 0.301 0.795 0.889 0.778 CB 1.562 10 residues pruned to eliminate duplicates Z: 9 9.163 1.883 0.384 0.743 0.750 0.500 CB 1.334 9 residues pruned to eliminate duplicates Z: 7 8.862 1.918 0.496 0.775 1.000 0.833 CB 0.989 7 residues pruned to eliminate duplicates Z: 7 8.001 1.978 0.266 0.696 1.000 1.000 CB 1.090 7 residues pruned to eliminate duplicates Z: 8 8.638 1.959 0.455 0.700 0.857 0.714 CB 1.114 8 residues pruned to eliminate duplicates 195 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 10 D: 8 E: 8 F: 9 G: 14 H: 8 I: 15 J: 8 K: 13 L: 7 M: 8 N: 13 O: 12 P: 18 Q: 10 R: 6 S: 11 CC for partial structure against native data = 10.66 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.513, Connect. = 0.636 for dens.mod. cycle 1 = 0.300, Contrast = 0.595, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.619, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.610, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.601, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.598, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.596, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.594, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.593, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3010 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 555 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 15.473 2.061 0.130 0.842 1.000 0.818 CB 1.493 B: 10 8.074 1.812 0.173 0.544 0.778 0.556 CB 1.559 C: 6 4.999 1.904 0.284 0.712 0.800 0.600 CB 0.944 D: 9 8.110 1.985 0.490 0.411 1.000 0.375 N 1.065 E: 7 6.741 2.240 0.172 0.641 1.000 0.500 CB 0.918 F: 14 12.750 2.036 0.339 0.489 0.923 0.692 CB 1.421 G: 16 10.750 1.864 0.142 0.765 0.867 0.400 CB 1.190 14 residues pruned to eliminate duplicates H: 7 9.328 1.889 0.125 0.767 1.000 0.833 CB 1.414 I: 6 5.199 1.698 0.323 0.298 1.000 0.800 CB 1.298 J: 11 7.312 1.728 0.140 0.456 0.900 0.300 N 1.364 11 residues pruned to eliminate duplicates K: 9 4.799 1.513 0.457 0.506 0.750 0.625 N 1.020 L: 7 9.514 2.079 0.401 0.601 0.833 0.667 CB 1.454 7 residues pruned to eliminate duplicates M: 7 11.846 2.026 0.938 0.731 1.000 0.833 CB 1.001 7 residues pruned to eliminate duplicates N: 10 9.687 1.926 0.130 0.894 1.000 0.778 CB 1.064 O: 6 11.527 2.166 0.416 0.474 1.000 0.400 CB 1.726 P: 7 7.920 2.046 0.366 0.436 1.000 0.500 CB 1.236 7 residues pruned to eliminate duplicates Q: 6 4.229 1.978 -0.059 0.469 0.800 0.400 O 1.310 R: 11 8.020 1.706 0.344 0.610 1.000 0.600 CB 0.997 11 residues pruned to eliminate duplicates S: 12 6.526 2.161 0.257 0.236 0.727 0.364 CB 1.353 T: 6 3.830 1.946 0.139 0.420 0.600 0.600 CB 1.400 U: 13 27.727 1.997 0.619 0.853 1.000 0.750 N 1.829 14 residues pruned to eliminate duplicates V: 9 7.309 1.612 0.218 0.799 0.875 0.500 CB 1.158 W: 9 7.563 1.884 0.832 0.697 0.625 0.375 N 1.035 9 residues pruned to eliminate duplicates X: 6 4.715 1.608 0.974 0.453 1.000 0.600 CB 0.697 Y: 16 12.072 1.945 0.489 0.540 0.933 0.600 CB 1.109 14 residues pruned to eliminate duplicates Z: 8 6.900 1.934 0.381 0.343 0.857 0.571 CB 1.352 Z: 8 2.399 1.532 0.332 0.240 0.714 0.286 CB 0.840 8 residues pruned to eliminate duplicates Z: 6 3.322 1.839 0.352 0.376 0.600 0.400 CB 1.137 Z: 13 12.118 1.997 0.346 0.561 0.917 0.583 CB 1.339 13 residues pruned to eliminate duplicates Z: 7 5.583 1.795 0.194 0.757 0.667 0.500 CB 1.269 Z: 6 7.252 1.939 -0.011 0.851 0.800 0.600 O 1.565 5 residues pruned to eliminate duplicates Z: 9 11.947 1.877 0.246 0.909 1.000 0.875 CB 1.282 Z: 8 8.318 1.917 0.436 0.425 1.000 0.429 CB 1.234 9 residues pruned to eliminate duplicates Z: 9 5.976 1.592 0.793 0.327 0.750 0.250 N 1.193 Z: 7 2.623 1.610 0.215 0.231 0.833 0.500 O 0.898 Z: 10 6.193 1.598 0.876 0.500 0.889 0.556 CB 0.774 Z: 9 10.020 1.904 0.896 0.380 0.750 0.375 CB 1.487 9 residues pruned to eliminate duplicates Z: 9 5.418 1.633 0.362 0.862 1.000 0.625 CB 0.633 9 residues pruned to eliminate duplicates Z: 12 6.194 1.648 0.242 0.268 0.909 0.545 CB 1.306 5 residues pruned to eliminate duplicates Z: 10 2.628 1.755 0.075 0.364 0.667 0.222 CB 0.807 Z: 6 4.262 1.625 0.742 0.767 0.600 0.400 CB 0.886 5 residues pruned to eliminate duplicates Z: 16 9.025 1.834 0.209 0.343 0.867 0.333 CB 1.438 6 residues pruned to eliminate duplicates Z: 9 8.896 1.964 0.478 0.777 0.875 0.250 CB 0.970 Z: 10 11.886 1.890 0.171 0.895 1.000 0.889 CB 1.282 19 residues pruned to eliminate duplicates Z: 6 2.420 1.396 0.335 0.444 0.600 0.400 CB 1.025 Z: 7 7.009 2.150 -0.065 0.493 0.833 0.667 CB 1.721 7 residues pruned to eliminate duplicates Z: 9 8.382 1.830 0.285 0.843 0.875 0.750 CB 1.072 9 residues pruned to eliminate duplicates Z: 6 4.638 1.798 0.148 0.458 0.800 0.600 CB 1.312 Z: 6 2.541 1.560 0.146 0.473 0.800 0.600 CB 0.817 Z: 10 5.290 1.629 0.728 0.359 0.778 0.333 CB 0.938 Z: 6 3.661 1.798 0.598 0.287 0.600 0.400 N 1.207 7 1.279 1.626 0.061 0.744 0.833 0.667 CB 0.292 ? Z: 12 6.378 1.841 0.219 0.466 0.727 0.545 CB 1.219 Z: 7 3.524 1.826 0.263 0.762 0.500 0.500 CB 0.989 7 residues pruned to eliminate duplicates Z: 10 6.133 1.730 0.862 0.471 0.556 0.333 N 1.176 12 residues pruned to eliminate duplicates Z: 10 8.156 1.620 0.820 0.562 0.889 0.667 CB 0.977 10 residues pruned to eliminate duplicates Z: 6 15.195 2.059 0.605 0.693 1.000 0.800 CA 1.724 6 residues pruned to eliminate duplicates Z: 14 7.374 1.971 0.123 0.368 0.692 0.308 CB 1.539 15 residues pruned to eliminate duplicates Z: 16 9.444 1.952 0.350 0.424 0.867 0.733 CB 1.156 16 residues pruned to eliminate duplicates Z: 8 3.029 1.513 0.168 0.334 0.714 0.429 CB 1.088 6 residues pruned to eliminate duplicates Z: 7 6.387 1.722 0.283 0.801 0.833 0.667 CB 1.089 5 residues pruned to eliminate duplicates Z: 9 10.125 1.796 0.921 0.800 0.625 0.375 N 1.276 8 residues pruned to eliminate duplicates Z: 12 8.859 1.772 0.248 0.861 0.909 0.727 CB 0.976 12 residues pruned to eliminate duplicates Z: 13 8.137 1.704 0.250 0.420 0.833 0.500 N 1.437 10 residues pruned to eliminate duplicates 7 1.228 1.467 0.045 0.490 0.500 0.500 O 0.661 ? Z: 14 5.900 1.544 0.244 0.340 0.769 0.308 N 1.319 14 residues pruned to eliminate duplicates Z: 9 4.220 2.096 0.044 0.181 0.875 0.250 CB 1.145 6 residues pruned to eliminate duplicates Z: 9 6.395 1.793 0.547 0.546 0.875 0.500 CB 0.890 10 residues pruned to eliminate duplicates Z: 8 5.155 1.519 0.167 0.383 1.000 0.286 O 1.246 8 residues pruned to eliminate duplicates Z: 6 3.290 1.494 0.160 0.454 1.000 0.600 CB 0.890 Z: 6 6.457 1.884 0.264 0.507 0.800 0.800 N 1.505 Z: 6 4.385 1.527 0.210 0.562 1.000 0.600 CB 0.999 Z: 6 2.498 1.475 0.492 0.293 0.600 0.400 C 1.066 6 0.607 1.002 0.042 0.492 1.000 0.400 CB 0.262 ? Z: 6 3.866 1.344 0.887 0.749 0.800 0.600 CB 0.682 Z: 6 5.173 1.734 0.258 0.415 1.000 0.400 CB 1.158 Z: 15 4.837 1.914 0.293 0.294 0.857 0.571 CB 0.768 15 residues pruned to eliminate duplicates Z: 10 4.319 1.859 0.004 0.241 0.667 0.333 N 1.562 Z: 10 5.703 1.694 0.307 0.448 1.000 0.333 CB 0.906 10 residues pruned to eliminate duplicates Z: 7 2.754 1.632 0.561 0.427 0.500 0.500 O 0.953 Z: 7 4.833 1.760 0.013 0.582 1.000 0.500 CB 1.023 Z: 7 3.216 1.590 0.119 0.512 0.833 0.500 N 0.875 6 1.453 0.989 0.875 0.673 0.600 0.600 N 0.498 ? Z: 13 9.755 2.083 0.152 0.507 1.000 0.833 CB 1.165 13 residues pruned to eliminate duplicates Z: 7 5.306 1.682 0.815 0.406 0.667 0.500 CB 1.176 6 residues pruned to eliminate duplicates Z: 9 12.086 2.230 0.199 0.556 1.000 0.875 CB 1.514 9 residues pruned to eliminate duplicates Z: 7 6.551 1.957 0.450 0.484 0.833 0.500 CB 1.149 Z: 6 3.493 1.741 1.158 0.306 0.600 0.400 N 0.860 Z: 13 20.142 2.008 0.684 0.825 0.833 0.500 CA 1.558 13 residues pruned to eliminate duplicates Z: 8 4.250 1.574 0.041 0.680 0.857 0.714 CB 0.969 Z: 8 7.514 1.665 0.448 0.582 0.857 0.429 CB 1.270 7 1.995 1.307 0.442 0.262 0.667 0.333 CB 0.850 ? Z: 6 4.702 1.944 0.270 0.268 0.800 0.600 N 1.386 Z: 13 10.214 2.026 0.237 0.500 1.000 0.500 CB 1.176 13 residues pruned to eliminate duplicates Z: 6 6.316 1.765 0.278 0.610 0.800 0.800 C 1.410 Z: 11 7.861 1.994 0.371 0.521 1.000 0.700 CB 0.890 11 residues pruned to eliminate duplicates Z: 9 8.638 2.114 0.046 0.438 0.875 0.375 CB 1.682 11 residues pruned to eliminate duplicates Z: 6 4.247 1.556 0.490 0.282 1.000 0.400 N 1.048 Z: 9 7.002 1.555 0.642 0.523 0.875 0.375 N 1.083 8 residues pruned to eliminate duplicates Z: 7 5.563 2.040 0.379 0.289 0.833 0.500 CB 1.228 7 residues pruned to eliminate duplicates Z: 9 2.631 1.497 0.303 0.332 0.625 0.375 CB 0.917 Z: 6 4.427 1.322 0.436 0.430 1.000 0.400 C 1.122 Z: 6 5.001 1.708 0.969 0.412 0.800 0.800 N 0.911 Z: 6 4.658 1.606 0.182 0.682 1.000 0.600 CB 0.928 Z: 6 2.934 1.341 0.405 0.443 0.800 0.400 CB 0.923 4 residues pruned to eliminate duplicates Z: 6 3.458 1.333 0.574 0.477 0.800 0.400 CB 0.943 Z: 14 5.657 1.610 0.208 0.372 0.923 0.308 CB 1.002 Z: 9 2.547 1.369 0.148 0.311 0.750 0.500 CB 0.942 6 1.168 1.146 0.129 0.327 0.800 0.400 C 0.610 ? Z: 6 2.076 1.398 0.723 0.449 0.600 0.400 N 0.677 Z: 6 3.992 1.463 1.514 0.428 0.800 0.400 N 0.654 Z: 9 6.194 1.649 0.510 0.559 0.750 0.500 CB 1.107 Z: 6 4.630 1.590 0.581 0.400 1.000 0.600 N 0.915 Z: 6 6.695 1.573 0.703 0.479 0.800 0.600 O 1.427 Z: 8 5.222 1.706 0.102 0.518 0.857 0.429 CB 1.203 6 residues pruned to eliminate duplicates Z: 6 3.126 1.409 0.141 0.468 0.800 0.400 CB 1.123 Z: 10 3.492 1.476 0.155 0.310 0.667 0.333 O 1.265 Z: 7 10.653 2.031 0.455 0.377 1.000 0.833 N 1.677 7 residues pruned to eliminate duplicates Z: 6 2.012 1.195 0.455 0.284 0.800 0.400 N 0.825 9 1.800 1.531 0.095 0.362 0.750 0.250 CB 0.587 ? 7 1.863 1.622 0.100 0.402 0.833 0.667 CB 0.567 ? Z: 10 6.676 1.829 0.164 0.409 0.889 0.333 CB 1.294 10 residues pruned to eliminate duplicates Z: 9 4.086 1.426 0.223 0.511 1.000 0.250 CB 0.819 9 residues pruned to eliminate duplicates Z: 12 3.171 1.710 0.289 0.277 0.727 0.727 CB 0.767 Using tripeptides from previous cycle as seeds Z: 6 5.227 1.825 0.609 0.411 0.600 0.400 CB 1.456 6 residues pruned to eliminate duplicates Z: 6 4.331 1.761 0.525 0.599 0.800 0.200 CB 0.820 6 residues pruned to eliminate duplicates Z: 10 10.204 1.760 0.814 0.556 0.889 0.444 CB 1.135 11 residues pruned to eliminate duplicates Z: 10 8.987 1.739 0.843 0.563 0.889 0.556 CB 0.988 10 residues pruned to eliminate duplicates Z: 10 5.512 1.690 0.666 0.504 0.778 0.667 CB 0.836 11 residues pruned to eliminate duplicates Z: 9 9.513 1.843 0.568 0.578 1.000 0.625 CB 1.080 9 residues pruned to eliminate duplicates Z: 10 8.229 1.647 0.818 0.559 1.000 0.444 CB 0.865 9 residues pruned to eliminate duplicates Z: 9 5.647 1.830 0.647 0.445 0.625 0.375 CB 1.122 9 residues pruned to eliminate duplicates Z: 6 3.090 1.373 0.438 0.491 0.800 0.600 CB 0.883 Z: 7 2.838 1.758 0.465 0.392 0.333 0.167 O 1.512 Z: 6 3.905 1.602 0.419 0.352 0.800 0.400 CB 1.127 6 residues pruned to eliminate duplicates Z: 14 9.828 1.971 0.237 0.355 0.846 0.231 CB 1.546 15 residues pruned to eliminate duplicates Z: 8 7.224 2.059 0.099 0.392 0.857 0.286 O 1.578 8 residues pruned to eliminate duplicates Z: 6 2.880 1.994 0.139 0.356 0.600 0.200 O 1.104 6 residues pruned to eliminate duplicates Z: 13 11.555 2.041 0.237 0.468 1.000 0.250 CB 1.364 12 residues pruned to eliminate duplicates Z: 7 9.097 2.210 0.018 0.445 1.000 0.333 CB 1.748 7 residues pruned to eliminate duplicates Z: 12 14.397 2.107 0.192 0.442 1.000 0.545 N 1.833 13 residues pruned to eliminate duplicates 6 1.880 1.458 0.091 0.397 0.600 0.200 O 0.982 ? Z: 7 6.354 1.853 0.525 0.230 0.833 0.667 CB 1.509 7 residues pruned to eliminate duplicates Z: 8 10.088 1.934 0.318 0.549 1.000 0.571 CB 1.426 8 residues pruned to eliminate duplicates Z: 16 10.772 1.997 0.448 0.488 0.867 0.600 CB 1.123 16 residues pruned to eliminate duplicates 6 1.791 1.665 0.060 0.247 0.800 0.400 CB 0.760 ? Z: 7 5.538 1.409 0.346 0.538 1.000 0.333 O 1.149 8 residues pruned to eliminate duplicates Z: 6 8.141 1.515 0.799 0.674 1.000 0.600 CB 1.138 7 residues pruned to eliminate duplicates Z: 6 5.007 1.764 0.437 0.598 0.600 0.600 CB 1.341 6 residues pruned to eliminate duplicates Z: 8 10.666 2.118 0.423 0.428 0.857 0.143 CB 1.682 9 residues pruned to eliminate duplicates Z: 7 9.993 1.854 0.643 0.424 1.000 0.833 CA 1.450 7 residues pruned to eliminate duplicates Z: 19 5.991 1.426 0.450 0.374 0.833 0.500 CB 0.938 17 residues pruned to eliminate duplicates Z: 6 7.103 2.271 0.523 0.688 0.800 0.400 CB 0.966 6 residues pruned to eliminate duplicates Z: 9 6.567 2.240 0.078 0.487 0.875 0.500 CB 1.114 9 residues pruned to eliminate duplicates Z: 10 7.077 2.168 0.161 0.424 0.889 0.444 CB 1.141 10 residues pruned to eliminate duplicates Z: 6 6.466 2.292 0.237 0.715 0.800 0.400 CB 1.050 6 residues pruned to eliminate duplicates Z: 10 9.417 2.174 0.379 0.471 1.000 0.444 CB 1.078 11 residues pruned to eliminate duplicates Z: 9 5.930 1.890 0.220 0.709 1.000 0.500 CB 0.752 7 residues pruned to eliminate duplicates Z: 9 6.094 1.868 0.758 0.679 0.750 0.625 CB 0.742 9 residues pruned to eliminate duplicates Z: 8 6.609 1.450 0.283 0.871 1.000 0.714 CB 0.980 8 residues pruned to eliminate duplicates Z: 7 5.978 1.775 0.359 0.391 0.833 0.500 N 1.361 Z: 7 8.945 1.881 0.633 0.409 0.833 0.333 N 1.570 12 residues pruned to eliminate duplicates Z: 7 9.786 1.828 0.545 0.483 1.000 0.667 CB 1.439 7 residues pruned to eliminate duplicates Z: 6 3.541 1.840 -0.003 0.397 1.000 0.600 CB 0.963 6 residues pruned to eliminate duplicates Z: 6 6.456 1.899 0.271 0.423 1.000 0.600 CB 1.297 6 residues pruned to eliminate duplicates Z: 6 3.150 1.854 0.051 0.293 1.000 0.400 CB 0.912 Z: 7 5.269 1.833 0.088 0.530 1.000 0.333 CB 1.048 6 residues pruned to eliminate duplicates Z: 7 2.668 1.796 -0.048 0.505 0.667 0.167 CB 0.951 7 residues pruned to eliminate duplicates Z: 8 3.088 1.685 0.038 0.333 0.714 0.143 CB 1.122 8 residues pruned to eliminate duplicates Z: 15 11.419 2.112 0.293 0.376 0.857 0.500 CB 1.488 12 residues pruned to eliminate duplicates Z: 9 7.088 1.944 0.410 0.580 0.750 0.250 N 1.129 9 residues pruned to eliminate duplicates Z: 14 11.699 2.168 0.368 0.407 0.923 0.231 CB 1.307 16 residues pruned to eliminate duplicates Z: 9 11.660 2.038 0.739 0.492 0.750 0.375 CB 1.563 9 residues pruned to eliminate duplicates Z: 14 9.645 2.092 0.438 0.273 0.846 0.385 CB 1.359 14 residues pruned to eliminate duplicates Z: 12 12.461 2.266 0.398 0.401 0.818 0.273 CB 1.609 13 residues pruned to eliminate duplicates Z: 9 8.966 1.961 0.465 0.455 0.875 0.375 CB 1.320 9 residues pruned to eliminate duplicates Z: 11 7.411 2.149 0.348 0.341 0.900 0.500 CB 1.069 10 residues pruned to eliminate duplicates Z: 9 3.440 1.877 0.316 0.393 0.750 0.125 CB 0.735 10 residues pruned to eliminate duplicates Z: 9 11.086 1.792 0.372 0.585 1.000 0.625 N 1.470 17 residues pruned to eliminate duplicates Z: 9 9.591 1.852 0.460 0.481 0.875 0.625 O 1.460 9 residues pruned to eliminate duplicates Z: 11 11.825 1.805 0.423 0.715 0.900 0.400 CB 1.332 8 residues pruned to eliminate duplicates Z: 9 15.160 1.896 0.577 0.653 1.000 0.625 CB 1.554 11 residues pruned to eliminate duplicates Z: 8 17.057 1.844 0.791 0.791 1.000 0.571 CA 1.512 8 residues pruned to eliminate duplicates Z: 9 11.854 2.013 0.624 0.450 0.875 0.500 CB 1.543 9 residues pruned to eliminate duplicates Z: 8 10.922 2.117 0.583 0.487 0.857 0.571 CB 1.455 8 residues pruned to eliminate duplicates Z: 9 7.602 1.985 0.676 0.394 0.875 0.250 CB 1.033 9 residues pruned to eliminate duplicates Z: 9 13.879 2.022 0.426 0.560 1.000 0.500 N 1.606 Z: 17 14.323 1.844 0.217 0.716 0.938 0.438 N 1.399 26 residues pruned to eliminate duplicates Z: 8 8.851 2.049 0.294 0.475 0.857 0.571 CA 1.510 8 residues pruned to eliminate duplicates Z: 12 27.049 2.320 0.638 0.759 1.000 0.818 CB 1.705 12 residues pruned to eliminate duplicates Z: 11 13.286 2.027 0.511 0.363 0.900 0.500 N 1.766 11 residues pruned to eliminate duplicates Z: 15 21.233 1.942 0.656 0.730 0.929 0.571 CB 1.545 15 residues pruned to eliminate duplicates Z: 12 20.866 2.194 0.625 0.643 0.909 0.364 N 1.698 12 residues pruned to eliminate duplicates Z: 11 18.924 2.159 0.529 0.862 0.800 0.600 N 1.664 11 residues pruned to eliminate duplicates Z: 13 21.257 2.197 0.557 0.687 0.917 0.667 CB 1.649 13 residues pruned to eliminate duplicates Z: 12 11.581 2.059 0.715 0.575 0.636 0.273 CB 1.446 11 residues pruned to eliminate duplicates Z: 14 17.637 2.031 0.718 0.715 0.846 0.385 CB 1.364 14 residues pruned to eliminate duplicates Z: 10 4.851 1.798 0.203 0.395 0.778 0.222 CB 1.074 10 residues pruned to eliminate duplicates Z: 12 22.110 2.216 0.521 0.803 0.909 0.455 CB 1.670 12 residues pruned to eliminate duplicates Z: 15 26.286 2.101 0.764 0.804 0.929 0.571 CB 1.565 14 residues pruned to eliminate duplicates Z: 7 3.080 1.360 0.760 0.640 0.667 0.667 CB 0.691 5 residues pruned to eliminate duplicates Z: 9 10.971 1.791 0.494 0.774 0.875 0.500 CB 1.300 9 residues pruned to eliminate duplicates Z: 10 9.012 1.739 0.346 0.712 0.889 0.333 CB 1.192 10 residues pruned to eliminate duplicates Z: 10 9.427 1.803 0.355 0.754 0.889 0.333 CB 1.154 10 residues pruned to eliminate duplicates Z: 7 7.302 1.785 0.477 0.792 0.667 0.333 CB 1.313 7 residues pruned to eliminate duplicates Z: 11 7.589 1.675 0.436 0.702 0.800 0.200 CB 1.038 11 residues pruned to eliminate duplicates Z: 7 6.716 1.713 0.429 0.806 0.833 0.500 CB 1.029 7 residues pruned to eliminate duplicates Z: 9 6.783 1.767 0.256 0.784 0.750 0.500 CB 1.122 9 residues pruned to eliminate duplicates Z: 10 10.033 1.776 0.880 0.665 0.778 0.667 CB 1.106 10 residues pruned to eliminate duplicates Z: 6 6.478 2.109 -0.034 0.484 1.000 0.200 CB 1.446 Z: 13 9.175 1.749 0.247 0.741 0.917 0.750 CB 1.068 11 residues pruned to eliminate duplicates Z: 10 13.341 1.965 0.264 0.899 1.000 1.000 CB 1.280 12 residues pruned to eliminate duplicates Z: 8 7.414 1.956 -0.151 0.871 1.000 0.857 CB 1.230 8 residues pruned to eliminate duplicates Z: 6 8.816 2.015 0.464 0.812 1.000 0.800 CB 1.018 6 residues pruned to eliminate duplicates Z: 8 8.826 1.939 0.561 0.856 0.857 0.714 CB 0.948 8 residues pruned to eliminate duplicates Z: 8 7.499 1.828 0.225 0.812 0.857 0.714 CB 1.126 8 residues pruned to eliminate duplicates Z: 9 8.920 1.873 0.584 0.829 0.875 0.875 CB 0.914 9 residues pruned to eliminate duplicates Z: 6 8.247 2.097 0.150 0.808 1.000 0.600 CB 1.169 6 residues pruned to eliminate duplicates 200 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 13 D: 6 E: 7 F: 6 G: 10 H: 6 I: 12 J: 14 K: 19 L: 12 M: 8 N: 7 O: 12 P: 11 Q: 17 R: 10 S: 6 T: 10 CC for partial structure against native data = 11.51 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.513, Connect. = 0.638 for dens.mod. cycle 1 = 0.300, Contrast = 0.593, Connect. = 0.667 for dens.mod. cycle 2 = 0.300, Contrast = 0.617, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.609, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.601, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.596, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.594, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.592, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3060 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 558 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 13.262 2.190 -0.040 0.778 1.000 0.545 CB 1.488 B: 8 4.162 1.620 0.142 0.336 0.857 0.857 N 1.187 C: 7 6.453 2.049 0.230 0.412 0.833 0.500 CB 1.375 D: 6 5.435 1.704 0.172 0.755 1.000 0.800 CB 0.970 E: 11 7.134 1.549 0.434 0.456 0.900 0.300 CB 1.179 F: 6 3.472 1.673 0.131 0.629 0.800 0.600 CB 0.909 6 residues pruned to eliminate duplicates G: 13 12.255 1.795 0.297 0.757 1.000 0.417 CB 1.210 H: 10 7.438 1.668 0.289 0.469 0.889 0.444 N 1.339 I: 8 5.008 1.853 0.378 0.566 0.857 0.714 CB 0.811 J: 11 9.790 1.918 0.263 0.812 0.900 0.800 CB 1.083 K: 8 7.414 1.961 0.323 0.674 0.857 0.286 CB 1.074 L: 7 5.305 1.940 0.385 0.376 0.667 0.333 CB 1.380 M: 6 6.266 2.081 0.012 0.581 0.800 0.600 CB 1.538 N: 7 7.358 1.365 0.592 0.782 1.000 0.667 CB 1.078 O: 7 3.880 1.714 0.216 0.428 0.833 0.500 CB 0.984 P: 7 8.260 2.108 0.122 0.659 0.833 0.667 CB 1.476 8 residues pruned to eliminate duplicates Q: 6 2.958 1.851 -0.052 0.371 0.800 0.400 CB 1.082 R: 16 10.093 1.913 0.198 0.543 0.933 0.600 CB 1.168 5 residues pruned to eliminate duplicates S: 7 9.490 2.066 0.200 0.358 1.000 0.500 O 1.822 T: 14 11.816 1.947 0.201 0.702 0.923 0.692 CB 1.263 14 residues pruned to eliminate duplicates U: 13 17.918 2.060 0.396 0.793 0.917 0.667 CB 1.518 13 residues pruned to eliminate duplicates V: 9 11.630 1.978 0.194 0.880 1.000 0.875 CB 1.262 10 residues pruned to eliminate duplicates W: 6 6.054 2.028 0.436 0.529 0.600 0.600 CB 1.507 X: 6 4.407 1.576 0.371 0.739 0.800 0.600 CB 0.920 Y: 17 7.369 1.785 0.383 0.300 0.750 0.500 CB 1.245 6 residues pruned to eliminate duplicates Z: 6 5.246 1.812 -0.163 0.780 1.000 0.800 C 1.209 Z: 8 11.592 1.530 0.970 0.836 0.857 0.571 C 1.269 8 residues pruned to eliminate duplicates Z: 6 8.046 1.582 0.568 0.763 1.000 0.600 O 1.149 Z: 11 13.165 1.857 0.738 0.700 0.800 0.600 CB 1.344 8 residues pruned to eliminate duplicates Z: 6 4.412 1.698 0.644 0.548 1.000 0.400 CB 0.675 Z: 10 9.215 1.650 0.601 0.775 0.889 0.667 CB 1.026 6 residues pruned to eliminate duplicates Z: 6 4.935 1.590 0.666 0.625 0.800 0.800 N 0.926 Z: 6 2.435 1.658 0.406 0.250 0.600 0.000 C 1.037 Z: 6 2.068 1.412 -0.056 0.749 1.000 0.600 CB 0.555 Z: 8 9.191 1.860 0.200 0.870 1.000 0.857 CB 1.136 Z: 11 6.497 1.495 0.745 0.237 0.900 0.600 CB 1.188 5 residues pruned to eliminate duplicates Z: 6 8.027 1.495 1.072 0.731 0.800 0.800 CB 1.177 Z: 9 8.443 1.722 0.775 0.579 0.875 0.500 CB 1.034 Z: 12 11.679 1.772 0.086 0.887 1.000 0.909 CB 1.319 12 residues pruned to eliminate duplicates Z: 7 4.144 1.586 0.879 0.282 0.833 0.167 CB 0.871 7 residues pruned to eliminate duplicates Z: 11 4.745 1.687 0.538 0.315 0.900 0.300 CB 0.788 Z: 7 3.713 1.666 0.811 0.523 0.667 0.500 CB 0.737 8 residues pruned to eliminate duplicates Z: 6 3.456 1.660 0.646 0.412 0.600 0.400 N 1.034 Z: 6 3.425 1.743 0.358 0.443 0.800 0.800 CB 0.858 Z: 6 6.925 1.720 0.170 0.629 1.000 0.800 CB 1.363 6 residues pruned to eliminate duplicates Z: 10 11.342 2.031 0.141 0.859 0.889 0.778 CB 1.351 10 residues pruned to eliminate duplicates 6 1.810 1.530 0.036 0.328 0.800 0.600 O 0.771 ? Z: 6 5.827 1.782 -0.130 0.636 1.000 1.000 CA 1.481 6 residues pruned to eliminate duplicates Z: 8 5.434 1.602 0.424 0.489 0.714 0.429 O 1.274 9 residues pruned to eliminate duplicates Z: 10 4.279 1.561 0.539 0.544 0.889 0.667 CB 0.640 10 residues pruned to eliminate duplicates Z: 9 4.909 1.410 0.288 0.477 1.000 0.875 CB 0.979 Z: 6 4.478 1.740 0.387 0.310 0.800 0.400 CA 1.280 Z: 7 3.372 1.504 0.931 0.234 0.667 0.500 CB 0.969 Z: 14 5.031 1.543 0.293 0.319 0.769 0.308 CB 1.111 11 residues pruned to eliminate duplicates Z: 8 8.843 1.515 0.658 0.756 1.000 0.429 CA 1.059 8 residues pruned to eliminate duplicates Z: 10 4.918 1.619 0.527 0.435 0.778 0.444 CB 0.911 10 residues pruned to eliminate duplicates Z: 6 3.993 1.353 0.376 0.812 1.000 0.800 CB 0.731 Z: 10 10.196 1.957 0.257 0.443 0.889 0.444 O 1.647 7 residues pruned to eliminate duplicates Z: 9 5.817 1.875 0.173 0.471 0.750 0.500 CB 1.284 6 residues pruned to eliminate duplicates Z: 8 6.280 1.566 0.271 0.535 1.000 0.429 CB 1.153 Z: 9 2.026 1.445 0.203 0.314 0.750 0.250 N 0.676 Z: 6 4.141 1.344 0.356 0.869 1.000 1.000 CB 0.742 Z: 7 3.645 1.568 0.413 0.381 0.667 0.167 N 1.144 Z: 7 2.518 1.603 -0.217 0.243 0.833 0.167 CB 1.323 Z: 8 3.908 1.511 1.179 0.212 0.571 0.286 CB 1.103 6 1.229 1.617 0.387 0.492 0.600 0.400 N 0.412 ? Z: 10 5.423 1.496 0.232 0.419 0.889 0.556 N 1.200 Z: 7 4.967 1.743 0.251 0.597 0.833 0.500 CB 1.017 Z: 7 5.393 1.411 0.277 0.536 1.000 0.667 CB 1.180 Z: 13 8.391 1.910 0.087 0.399 0.917 0.333 CB 1.415 13 residues pruned to eliminate duplicates Z: 8 9.077 2.013 0.325 0.648 0.857 0.286 CB 1.307 8 residues pruned to eliminate duplicates Z: 12 6.471 1.762 0.169 0.798 0.818 0.545 CB 0.893 12 residues pruned to eliminate duplicates Z: 11 6.727 1.870 -0.034 0.537 0.800 0.300 CB 1.419 11 residues pruned to eliminate duplicates Z: 9 3.863 1.473 0.510 0.377 0.750 0.500 CB 0.933 Z: 12 3.308 1.655 0.379 0.230 0.636 0.455 CB 0.941 12 residues pruned to eliminate duplicates Z: 10 8.411 1.638 0.350 0.840 0.889 0.556 CB 1.065 9 residues pruned to eliminate duplicates Z: 6 5.212 1.835 0.272 0.552 1.000 0.600 CB 0.950 Z: 10 3.147 1.740 0.218 0.544 1.000 0.778 CB 0.474 Z: 7 2.486 1.629 0.924 0.225 0.667 0.333 CB 0.670 7 residues pruned to eliminate duplicates Z: 7 2.416 1.511 0.480 0.296 0.500 0.500 CB 1.108 7 residues pruned to eliminate duplicates Z: 7 7.161 1.535 0.961 0.645 0.833 0.500 N 1.018 Z: 9 9.128 1.602 0.503 0.533 1.000 0.875 CB 1.297 Z: 7 3.554 1.417 0.176 0.696 1.000 0.667 CB 0.728 Z: 10 5.779 1.600 0.477 0.395 1.000 0.444 CB 0.911 Z: 13 6.203 1.896 0.124 0.318 0.667 0.417 CB 1.541 12 residues pruned to eliminate duplicates Z: 6 2.036 1.850 0.379 0.510 0.600 0.600 CB 0.589 6 residues pruned to eliminate duplicates Z: 10 5.288 1.862 0.498 0.244 0.667 0.222 N 1.274 Z: 7 3.291 1.640 0.005 0.537 0.833 0.667 CB 0.943 Z: 9 3.958 1.488 0.002 0.479 0.750 0.500 C 1.278 9 residues pruned to eliminate duplicates Z: 7 3.276 1.451 0.006 0.718 0.833 0.833 CB 0.903 Z: 9 5.624 1.545 0.390 0.354 0.875 0.500 N 1.238 Z: 10 2.496 1.392 0.528 0.259 0.667 0.444 CB 0.773 Z: 8 8.231 2.126 0.235 0.541 0.857 0.714 CB 1.327 9 residues pruned to eliminate duplicates Z: 7 4.648 1.830 0.324 0.296 1.000 0.667 CB 0.984 Z: 6 10.131 1.890 0.491 0.857 1.000 0.800 CB 1.185 6 residues pruned to eliminate duplicates 6 1.813 1.671 0.543 0.478 1.000 0.800 CB 0.321 ? Z: 6 2.259 1.571 0.165 0.343 0.800 0.400 CB 0.819 Z: 8 2.225 1.253 0.201 0.238 0.857 0.714 O 0.884 Z: 6 3.302 1.251 0.664 0.405 0.800 0.400 O 0.980 Z: 7 3.520 1.976 0.226 0.147 0.667 0.167 CB 1.374 6 residues pruned to eliminate duplicates Z: 9 8.548 1.618 0.429 0.761 0.875 0.750 CB 1.185 9 residues pruned to eliminate duplicates 7 1.678 1.326 0.684 0.340 0.500 0.333 N 0.730 ? Z: 10 5.200 1.619 0.430 0.579 0.889 0.667 CB 0.781 9 residues pruned to eliminate duplicates Z: 8 3.022 1.267 0.293 0.362 0.857 0.286 CB 0.944 6 1.059 1.055 0.167 0.429 0.800 0.400 CB 0.518 ? Z: 8 2.478 1.744 0.442 0.146 0.714 0.429 CB 0.807 Z: 6 2.502 1.366 0.237 0.272 0.800 0.600 O 1.072 Z: 10 3.074 1.646 0.416 0.226 0.556 0.222 N 1.090 Z: 6 4.545 1.389 0.315 0.680 0.800 0.800 C 1.179 6 1.384 1.238 0.268 0.100 0.800 0.600 O 0.821 ? Z: 6 4.977 1.411 0.510 0.641 1.000 0.600 O 0.915 6 1.785 1.313 0.384 0.292 0.600 0.600 N 0.924 ? Z: 9 2.814 1.678 0.302 0.402 0.625 0.250 CB 0.808 Z: 9 8.487 1.812 0.454 0.503 0.875 0.375 CA 1.298 17 residues pruned to eliminate duplicates Z: 6 2.299 1.489 0.449 0.412 0.800 0.400 CB 0.653 Z: 6 2.770 1.320 0.391 0.613 0.800 0.400 CB 0.757 Z: 6 4.570 1.454 0.601 0.411 0.800 0.200 N 1.205 Z: 7 2.021 1.791 0.105 0.293 0.667 0.500 CB 0.789 Z: 8 3.946 1.764 0.214 0.449 0.571 0.429 CB 1.284 8 residues pruned to eliminate duplicates Z: 10 4.379 1.348 0.442 0.383 0.889 0.556 CB 0.957 Z: 7 2.272 1.580 0.031 0.244 0.667 0.333 CB 1.149 Z: 6 4.522 1.716 -0.013 0.401 1.000 0.600 CB 1.325 Z: 7 5.155 1.686 0.367 0.402 0.833 0.333 CB 1.215 4 residues pruned to eliminate duplicates Z: 6 9.140 1.783 0.530 0.568 1.000 0.800 N 1.403 Z: 10 4.882 1.579 0.283 0.437 0.778 0.556 O 1.103 Using tripeptides from previous cycle as seeds Z: 6 4.228 2.092 0.042 0.353 0.600 0.600 CB 1.697 Z: 6 2.612 1.583 0.524 0.285 0.600 0.400 CA 1.028 6 residues pruned to eliminate duplicates Z: 7 4.784 1.901 0.131 0.415 0.833 0.500 CB 1.191 13 residues pruned to eliminate duplicates Z: 6 3.311 1.426 0.145 0.598 1.000 0.800 CB 0.826 Z: 6 3.838 1.378 0.857 0.447 0.600 0.200 CB 1.180 Z: 6 2.091 1.323 0.267 0.210 0.800 0.400 N 0.982 Z: 6 6.316 1.652 0.457 0.370 1.000 0.800 N 1.350 16 residues pruned to eliminate duplicates Z: 8 9.811 1.760 0.445 0.564 1.000 0.714 N 1.370 12 residues pruned to eliminate duplicates Z: 9 12.518 1.762 1.010 0.578 1.000 0.625 CB 1.159 9 residues pruned to eliminate duplicates Z: 9 4.654 1.723 0.503 0.527 0.750 0.375 CB 0.824 9 residues pruned to eliminate duplicates Z: 8 3.225 1.551 0.676 0.452 0.857 0.571 CB 0.575 8 residues pruned to eliminate duplicates Z: 10 7.942 1.743 0.792 0.496 0.889 0.444 CB 0.957 10 residues pruned to eliminate duplicates Z: 11 3.005 1.473 0.291 0.296 0.700 0.300 CB 0.897 11 residues pruned to eliminate duplicates Z: 10 5.537 1.651 0.730 0.362 0.889 0.222 CB 0.843 9 residues pruned to eliminate duplicates Z: 6 4.439 1.653 0.439 0.353 0.800 0.400 CA 1.224 Z: 7 5.782 2.209 -0.122 0.331 0.833 0.167 N 1.758 7 residues pruned to eliminate duplicates Z: 7 6.522 1.853 0.047 0.572 0.833 0.167 O 1.536 7 residues pruned to eliminate duplicates Z: 12 9.080 2.004 0.213 0.387 0.727 0.273 CB 1.746 20 residues pruned to eliminate duplicates Z: 9 8.956 2.078 0.113 0.503 0.875 0.125 CB 1.560 9 residues pruned to eliminate duplicates Z: 12 11.399 2.028 0.090 0.476 1.000 0.182 CB 1.592 13 residues pruned to eliminate duplicates Z: 9 6.632 1.770 0.381 0.454 0.750 0.375 CB 1.339 9 residues pruned to eliminate duplicates Z: 11 8.615 2.109 0.102 0.508 0.900 0.600 CB 1.291 11 residues pruned to eliminate duplicates Z: 15 8.748 1.926 0.357 0.480 0.857 0.571 CB 1.064 15 residues pruned to eliminate duplicates Z: 16 11.255 1.950 0.461 0.427 0.933 0.533 CB 1.179 17 residues pruned to eliminate duplicates Z: 6 3.779 1.968 0.124 0.353 1.000 0.600 CB 0.896 6 residues pruned to eliminate duplicates Z: 14 10.920 2.015 0.307 0.555 0.923 0.692 CB 1.181 14 residues pruned to eliminate duplicates Z: 15 9.555 1.999 0.181 0.551 0.857 0.786 CB 1.201 15 residues pruned to eliminate duplicates Z: 15 6.835 1.902 0.100 0.467 0.929 0.714 CB 0.972 15 residues pruned to eliminate duplicates Z: 16 12.155 1.938 0.438 0.501 1.000 0.667 CB 1.125 16 residues pruned to eliminate duplicates Z: 8 7.226 1.642 0.526 0.499 0.857 0.571 N 1.272 8 residues pruned to eliminate duplicates Z: 8 3.709 1.836 0.347 0.285 0.714 0.571 CB 1.010 8 residues pruned to eliminate duplicates Z: 20 8.275 1.741 0.299 0.365 0.842 0.368 CB 1.152 20 residues pruned to eliminate duplicates Z: 12 7.664 1.732 0.603 0.209 0.818 0.545 CB 1.434 13 residues pruned to eliminate duplicates Z: 10 7.591 1.993 0.158 0.508 1.000 0.556 CB 1.088 Z: 6 4.930 2.191 0.059 0.699 0.600 0.000 CB 1.321 6 residues pruned to eliminate duplicates Z: 13 6.555 1.728 0.078 0.395 0.917 0.333 CB 1.237 12 residues pruned to eliminate duplicates Z: 7 10.190 2.131 0.292 0.691 1.000 0.333 CB 1.268 13 residues pruned to eliminate duplicates Z: 7 9.633 2.034 0.555 0.794 0.833 0.167 CB 1.153 7 residues pruned to eliminate duplicates Z: 6 7.713 2.044 0.241 0.561 1.000 0.600 CB 1.281 6 residues pruned to eliminate duplicates Z: 7 4.970 1.816 0.334 0.322 0.833 0.000 N 1.223 Z: 6 5.125 1.843 0.293 0.298 0.800 0.600 N 1.506 13 residues pruned to eliminate duplicates Z: 7 4.699 1.768 0.550 0.205 0.667 0.333 N 1.489 7 residues pruned to eliminate duplicates Z: 7 3.989 1.816 0.242 0.227 0.833 0.333 N 1.191 7 residues pruned to eliminate duplicates Z: 6 6.040 2.008 0.484 0.251 0.800 0.400 N 1.509 6 residues pruned to eliminate duplicates Z: 9 3.544 1.617 0.001 0.403 0.875 0.500 CB 0.980 Z: 7 5.814 1.745 0.136 0.493 1.000 0.167 CB 1.206 9 residues pruned to eliminate duplicates Z: 9 8.997 1.963 0.561 0.511 0.750 0.500 CB 1.369 6 residues pruned to eliminate duplicates Z: 9 6.474 1.769 0.766 0.440 0.750 0.375 N 1.040 8 residues pruned to eliminate duplicates Z: 8 12.890 2.039 0.875 0.464 1.000 0.429 CB 1.323 6 residues pruned to eliminate duplicates Z: 9 10.524 2.016 0.896 0.410 0.875 0.250 CB 1.223 9 residues pruned to eliminate duplicates Z: 12 3.784 1.767 0.465 0.295 0.727 0.364 CB 0.763 12 residues pruned to eliminate duplicates Z: 12 3.530 2.051 0.237 0.174 0.545 0.182 CB 1.141 12 residues pruned to eliminate duplicates Z: 15 8.503 1.790 0.509 0.248 0.786 0.286 CB 1.432 15 residues pruned to eliminate duplicates Z: 10 8.735 2.020 0.528 0.289 0.889 0.333 N 1.344 10 residues pruned to eliminate duplicates Z: 14 11.733 1.796 0.563 0.552 0.846 0.462 CB 1.303 10 residues pruned to eliminate duplicates Z: 9 14.141 1.905 0.693 0.690 1.000 0.500 CB 1.303 8 residues pruned to eliminate duplicates Z: 7 13.671 2.080 0.558 0.599 1.000 0.667 CB 1.568 7 residues pruned to eliminate duplicates Z: 11 9.413 1.992 0.675 0.642 0.600 0.400 CB 1.301 11 residues pruned to eliminate duplicates Z: 10 12.386 1.899 0.567 0.536 1.000 0.556 CB 1.340 9 residues pruned to eliminate duplicates Z: 10 12.385 1.942 0.708 0.711 0.889 0.333 CB 1.157 17 residues pruned to eliminate duplicates Z: 11 15.056 1.934 0.834 0.704 0.900 0.600 CB 1.239 10 residues pruned to eliminate duplicates Z: 10 14.673 1.927 0.578 0.659 1.000 0.556 CB 1.388 10 residues pruned to eliminate duplicates Z: 10 12.514 2.108 0.736 0.636 0.667 0.333 CB 1.504 11 residues pruned to eliminate duplicates Z: 6 12.730 2.075 0.166 0.767 1.000 0.400 CA 1.857 7 residues pruned to eliminate duplicates Z: 15 20.130 1.962 0.612 0.787 0.929 0.571 N 1.423 14 residues pruned to eliminate duplicates Z: 11 19.057 2.247 0.392 0.794 0.900 0.700 CB 1.654 11 residues pruned to eliminate duplicates Z: 13 19.010 2.230 0.212 0.694 1.000 0.667 CB 1.702 13 residues pruned to eliminate duplicates Z: 15 17.619 2.020 0.395 0.677 0.929 0.429 CB 1.528 14 residues pruned to eliminate duplicates Z: 11 16.428 1.840 0.659 0.794 0.900 0.800 N 1.462 11 residues pruned to eliminate duplicates Z: 14 11.226 2.161 0.416 0.530 0.692 0.385 CB 1.427 14 residues pruned to eliminate duplicates Z: 7 4.654 2.033 0.360 0.404 0.667 0.167 CB 1.140 7 residues pruned to eliminate duplicates Z: 12 9.599 1.955 0.540 0.450 0.818 0.182 CB 1.236 12 residues pruned to eliminate duplicates Z: 13 12.480 2.038 0.372 0.679 0.833 0.250 N 1.311 13 residues pruned to eliminate duplicates Z: 9 10.325 1.784 0.686 0.648 0.875 0.375 O 1.208 8 residues pruned to eliminate duplicates Z: 11 7.009 1.744 0.108 0.770 0.800 0.600 CB 1.129 11 residues pruned to eliminate duplicates Z: 8 5.117 1.690 0.315 0.592 0.714 0.286 O 1.116 8 residues pruned to eliminate duplicates Z: 9 8.571 1.861 0.543 0.653 0.750 0.750 CB 1.221 9 residues pruned to eliminate duplicates Z: 8 7.592 1.756 0.485 0.674 0.857 0.714 CB 1.094 8 residues pruned to eliminate duplicates Z: 9 5.462 1.693 0.279 0.595 0.625 0.500 CB 1.303 9 residues pruned to eliminate duplicates Z: 7 6.555 1.699 0.452 0.648 0.833 0.667 CB 1.135 7 residues pruned to eliminate duplicates Z: 9 5.897 1.620 0.526 0.774 0.750 0.375 CB 0.882 8 residues pruned to eliminate duplicates Z: 12 8.681 1.570 0.775 0.817 0.909 0.636 CB 0.784 12 residues pruned to eliminate duplicates Z: 8 4.990 1.941 0.089 0.336 0.857 0.143 CB 1.244 8 residues pruned to eliminate duplicates Z: 6 7.397 1.911 0.214 0.383 1.000 0.200 CB 1.615 5 residues pruned to eliminate duplicates Z: 9 14.922 2.084 0.216 0.897 1.000 1.000 CB 1.490 9 residues pruned to eliminate duplicates Z: 8 11.697 2.056 0.146 0.732 1.000 0.714 CB 1.523 8 residues pruned to eliminate duplicates Z: 9 15.342 2.090 0.176 0.878 1.000 0.625 CB 1.601 9 residues pruned to eliminate duplicates Z: 7 12.548 2.029 0.112 0.876 1.000 1.000 CB 1.651 7 residues pruned to eliminate duplicates Z: 11 11.336 1.872 0.425 0.775 0.900 0.600 CB 1.172 11 residues pruned to eliminate duplicates Z: 8 14.576 1.984 0.782 0.788 0.857 0.571 CB 1.412 8 residues pruned to eliminate duplicates Z: 10 10.880 1.889 0.497 0.862 0.889 0.889 CB 1.060 10 residues pruned to eliminate duplicates Z: 10 8.407 1.964 0.469 0.743 0.778 0.222 CB 1.005 9 residues pruned to eliminate duplicates 210 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 7 D: 6 E: 9 F: 8 G: 6 H: 8 I: 11 J: 10 K: 16 L: 19 M: 13 N: 7 O: 11 P: 17 Q: 17 R: 12 S: 7 T: 11 CC for partial structure against native data = 12.62 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.511, Connect. = 0.636 for dens.mod. cycle 1 = 0.300, Contrast = 0.592, Connect. = 0.666 for dens.mod. cycle 2 = 0.300, Contrast = 0.622, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.606, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.604, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.599, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3070 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 545 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 15.610 1.986 0.292 0.852 0.900 0.900 CB 1.582 B: 10 15.510 2.122 0.805 0.739 0.889 0.556 CB 1.227 9 residues pruned to eliminate duplicates C: 8 6.376 1.722 0.305 0.496 0.857 0.286 CA 1.256 D: 6 9.150 2.025 0.154 0.882 1.000 1.000 CA 1.267 E: 12 13.500 1.833 0.671 0.711 1.000 0.545 CB 1.097 6 residues pruned to eliminate duplicates F: 7 3.236 1.765 0.008 0.590 0.667 0.500 CB 1.022 G: 12 11.199 1.936 0.804 0.728 0.727 0.273 N 1.082 12 residues pruned to eliminate duplicates H: 17 11.862 1.967 0.379 0.499 1.000 0.500 CB 1.095 I: 17 9.695 1.982 0.388 0.428 0.875 0.500 CB 1.084 17 residues pruned to eliminate duplicates J: 6 6.286 1.719 0.070 0.725 1.000 0.600 O 1.248 K: 7 4.808 1.731 0.669 0.253 0.833 0.500 N 1.083 L: 8 5.753 1.759 0.096 0.460 0.857 0.571 N 1.371 M: 11 16.216 2.027 0.545 0.849 1.000 0.900 CB 1.214 5 residues pruned to eliminate duplicates N: 13 21.587 2.098 0.433 0.752 1.000 0.583 CB 1.656 12 residues pruned to eliminate duplicates O: 14 7.002 1.955 0.210 0.431 0.846 0.615 CB 1.042 14 residues pruned to eliminate duplicates P: 7 6.209 2.178 0.005 0.730 0.833 0.500 CB 1.130 Q: 8 9.482 2.027 0.077 0.541 1.000 0.571 N 1.578 6 1.704 1.556 0.305 0.392 0.600 0.600 N 0.701 ? R: 6 3.335 1.356 0.439 0.564 0.800 0.600 CA 0.897 S: 6 11.129 1.553 1.145 0.819 1.000 0.800 N 1.133 T: 8 7.566 1.882 0.170 0.733 1.000 0.857 CB 1.053 8 residues pruned to eliminate duplicates U: 11 15.196 1.989 0.600 0.855 0.900 0.800 CB 1.239 11 residues pruned to eliminate duplicates V: 6 4.018 1.622 0.111 0.557 0.800 0.800 CB 1.180 W: 9 9.250 1.780 0.262 0.791 0.875 0.750 CB 1.289 7 residues pruned to eliminate duplicates X: 11 6.131 1.615 0.226 0.441 0.900 0.700 CB 1.155 Y: 7 6.112 1.833 0.526 0.493 1.000 0.667 CB 0.898 Z: 9 6.390 1.734 0.482 0.714 0.875 0.875 CB 0.827 9 residues pruned to eliminate duplicates Z: 9 9.812 2.018 0.331 0.455 0.875 0.375 CB 1.546 9 residues pruned to eliminate duplicates Z: 6 4.405 1.683 0.265 0.544 1.000 0.400 CB 0.886 Z: 9 7.741 1.667 0.424 0.490 0.875 0.625 O 1.331 Z: 9 4.750 1.717 0.475 0.264 0.750 0.375 CA 1.158 6 residues pruned to eliminate duplicates Z: 8 7.084 1.788 0.370 0.448 0.857 0.714 CB 1.346 Z: 9 2.754 1.577 0.278 0.490 0.750 0.375 CB 0.651 7 1.403 1.280 0.392 0.278 0.500 0.333 O 0.827 ? Z: 6 6.332 1.807 0.785 0.482 0.800 0.400 CB 1.117 5 residues pruned to eliminate duplicates Z: 6 2.221 1.462 0.228 0.406 0.600 0.600 N 1.018 Z: 18 3.963 1.513 0.351 0.244 0.706 0.235 CB 0.895 10 residues pruned to eliminate duplicates Z: 6 9.743 1.698 0.919 0.720 1.000 0.800 N 1.096 6 residues pruned to eliminate duplicates Z: 14 5.534 1.482 0.422 0.336 0.846 0.308 CB 1.029 Z: 6 5.656 1.565 0.529 0.540 1.000 0.600 CB 1.016 7 1.185 1.351 0.158 0.455 0.833 0.333 CB 0.388 ? Z: 6 3.798 1.879 0.124 0.570 0.600 0.400 CB 1.253 Z: 16 7.524 1.687 0.247 0.446 0.733 0.400 CB 1.332 15 residues pruned to eliminate duplicates Z: 13 8.145 2.061 0.181 0.565 0.917 0.667 CB 0.990 13 residues pruned to eliminate duplicates 7 1.480 1.678 0.068 0.244 0.833 0.500 CB 0.543 ? Z: 6 7.750 1.972 0.009 0.847 1.000 0.800 CB 1.293 6 residues pruned to eliminate duplicates Z: 7 3.294 1.633 -0.183 0.421 1.000 0.500 CB 1.095 Z: 8 3.735 1.868 0.184 0.486 1.000 0.714 CB 0.647 8 residues pruned to eliminate duplicates Z: 6 2.939 1.702 0.020 0.425 1.000 0.400 CB 0.818 Z: 7 2.500 1.680 0.523 0.248 0.667 0.500 CB 0.800 Z: 6 2.898 1.354 0.482 0.306 0.800 0.600 C 1.002 6 residues pruned to eliminate duplicates Z: 10 9.907 1.973 0.115 0.491 1.000 0.778 N 1.515 10 residues pruned to eliminate duplicates Z: 8 3.203 1.325 0.415 0.310 0.714 0.429 N 1.116 Z: 8 8.321 1.728 0.244 0.595 1.000 0.714 N 1.336 8 residues pruned to eliminate duplicates Z: 6 4.917 2.068 0.071 0.564 0.800 0.600 CB 1.167 Z: 8 12.070 2.005 0.446 0.537 0.857 0.571 N 1.770 7 residues pruned to eliminate duplicates Z: 7 2.012 1.223 0.657 0.305 0.667 0.500 CB 0.755 Z: 8 3.467 1.482 0.307 0.379 0.714 0.429 CB 1.077 Z: 9 8.346 1.866 0.411 0.580 0.875 0.625 CB 1.186 9 residues pruned to eliminate duplicates Z: 6 3.676 1.515 0.148 0.554 1.000 0.600 N 0.897 Z: 12 13.760 1.704 0.661 0.758 0.909 0.636 N 1.282 11 residues pruned to eliminate duplicates Z: 7 2.585 1.558 0.108 0.487 0.667 0.500 CB 0.930 Z: 7 6.443 1.673 0.429 0.462 1.000 0.167 CB 1.144 7 residues pruned to eliminate duplicates Z: 8 4.988 1.586 0.534 0.381 0.857 0.571 CB 1.027 Z: 9 5.450 1.620 0.456 0.633 0.875 0.750 CB 0.824 Z: 9 7.032 1.838 0.263 0.537 0.875 0.375 N 1.180 9 residues pruned to eliminate duplicates Z: 12 10.415 2.183 0.182 0.545 1.000 0.636 CB 1.165 12 residues pruned to eliminate duplicates Z: 7 3.219 1.814 -0.099 0.594 1.000 0.667 CB 0.735 Z: 8 6.251 1.564 0.550 0.453 0.857 0.714 O 1.194 Z: 7 3.141 1.352 0.302 0.366 0.833 0.500 CB 1.009 Z: 6 5.424 1.667 0.480 0.376 1.000 1.000 N 1.122 6 residues pruned to eliminate duplicates Z: 12 5.576 1.866 -0.092 0.300 0.818 0.364 N 1.516 12 residues pruned to eliminate duplicates 8 1.663 1.624 -0.109 0.191 0.857 0.286 CB 0.733 ? Z: 6 4.536 1.458 0.357 0.404 1.000 0.800 CB 1.134 Z: 8 3.287 1.571 0.162 0.345 0.714 0.429 CB 1.128 Z: 11 8.031 1.959 0.230 0.472 0.900 0.600 CB 1.205 11 residues pruned to eliminate duplicates Z: 7 3.236 1.362 0.802 0.303 0.667 0.167 N 1.005 7 1.536 1.465 0.815 0.236 0.500 0.500 CA 0.641 ? Z: 8 4.071 1.635 0.187 0.439 0.857 0.571 N 0.985 6 1.379 1.416 -0.075 0.271 0.800 0.200 N 0.763 ? Z: 6 2.410 1.196 0.371 0.463 0.800 0.800 CB 0.853 Z: 8 5.930 1.767 0.098 0.389 1.000 0.429 CB 1.299 7 residues pruned to eliminate duplicates Z: 7 5.488 1.471 0.589 0.571 0.833 0.500 CB 1.075 Z: 7 2.374 1.215 0.586 0.248 0.833 0.500 N 0.808 Z: 7 2.804 1.470 0.304 0.520 0.833 0.500 CB 0.703 Z: 7 6.092 1.707 0.429 0.565 0.833 0.667 N 1.149 5 residues pruned to eliminate duplicates 6 1.679 1.358 0.567 0.293 0.800 0.400 CB 0.556 ? Z: 12 17.975 1.876 0.685 0.869 1.000 0.818 CB 1.251 12 residues pruned to eliminate duplicates Z: 6 2.907 1.556 0.277 0.366 0.600 0.600 O 1.259 Z: 11 6.216 1.764 0.678 0.268 1.000 0.200 N 0.865 11 residues pruned to eliminate duplicates Z: 11 3.388 1.509 0.033 0.361 0.900 0.500 CB 0.887 5 residues pruned to eliminate duplicates Z: 8 2.838 1.403 0.284 0.445 0.714 0.571 CB 0.882 Z: 12 4.212 1.470 0.138 0.447 0.909 0.545 N 0.882 9 residues pruned to eliminate duplicates Z: 11 3.762 1.471 0.214 0.382 0.700 0.500 CB 1.079 11 residues pruned to eliminate duplicates Z: 11 5.392 1.846 0.137 0.341 0.800 0.500 CB 1.208 11 residues pruned to eliminate duplicates Z: 9 3.071 1.589 0.588 0.231 0.750 0.125 CB 0.784 Z: 7 3.248 1.426 0.355 0.404 0.667 0.667 O 1.138 Z: 7 4.332 1.719 0.180 0.387 0.833 0.667 CB 1.180 Using tripeptides from previous cycle as seeds Z: 7 5.790 1.936 0.826 0.311 0.833 0.500 CB 0.989 Z: 7 5.755 1.941 0.572 0.483 0.833 0.667 CB 0.940 7 residues pruned to eliminate duplicates Z: 9 5.018 1.632 0.428 0.367 0.875 0.625 CB 1.003 8 residues pruned to eliminate duplicates Z: 8 5.463 1.908 0.730 0.336 0.857 0.429 CB 0.874 8 residues pruned to eliminate duplicates Z: 8 5.012 1.836 0.786 0.443 0.857 0.571 CB 0.715 8 residues pruned to eliminate duplicates Z: 10 6.256 1.529 0.441 0.351 0.889 0.444 CB 1.252 9 residues pruned to eliminate duplicates Z: 8 10.049 1.916 0.449 0.486 1.000 0.429 CB 1.388 8 residues pruned to eliminate duplicates Z: 6 8.513 1.930 0.178 0.679 1.000 0.600 CB 1.420 6 residues pruned to eliminate duplicates Z: 9 7.218 1.787 0.266 0.506 1.000 0.625 CB 1.121 9 residues pruned to eliminate duplicates Z: 8 6.741 1.795 0.307 0.436 0.857 0.286 CB 1.354 8 residues pruned to eliminate duplicates Z: 9 6.765 1.798 0.142 0.486 1.000 0.375 CB 1.181 7 residues pruned to eliminate duplicates Z: 6 4.928 1.737 -0.099 0.616 1.000 0.600 CB 1.262 6 residues pruned to eliminate duplicates Z: 10 5.254 1.669 0.120 0.478 0.778 0.556 CB 1.232 16 residues pruned to eliminate duplicates Z: 6 2.695 1.149 1.043 0.362 1.000 0.400 CB 0.596 Z: 6 3.678 1.304 0.981 0.661 0.600 0.200 O 0.915 Z: 7 3.754 1.771 0.103 0.527 0.833 0.167 CB 0.917 7 residues pruned to eliminate duplicates Z: 9 5.775 1.660 0.317 0.625 0.750 0.125 CB 1.107 16 residues pruned to eliminate duplicates Z: 6 5.771 1.804 0.425 0.617 1.000 0.400 CB 0.899 6 residues pruned to eliminate duplicates Z: 10 5.559 1.763 0.438 0.362 0.889 0.667 CB 0.954 10 residues pruned to eliminate duplicates Z: 9 6.327 1.620 0.360 0.579 0.875 0.625 CB 1.076 9 residues pruned to eliminate duplicates Z: 10 5.084 1.677 0.423 0.434 0.889 0.444 CB 0.856 10 residues pruned to eliminate duplicates Z: 9 5.657 1.796 0.465 0.434 0.875 0.375 CB 0.930 9 residues pruned to eliminate duplicates Z: 6 4.028 1.574 0.388 0.500 1.000 0.400 CB 0.825 5 residues pruned to eliminate duplicates Z: 9 7.374 1.757 0.435 0.581 1.000 0.375 CB 0.956 10 residues pruned to eliminate duplicates Z: 8 5.758 2.048 -0.017 0.314 0.857 0.000 CB 1.550 7 residues pruned to eliminate duplicates Z: 7 2.482 1.725 -0.087 0.238 0.667 0.000 CB 1.307 7 residues pruned to eliminate duplicates Z: 8 7.861 2.063 -0.004 0.442 0.857 0.429 O 1.791 8 residues pruned to eliminate duplicates Z: 15 10.285 2.085 0.262 0.441 0.929 0.643 CB 1.196 16 residues pruned to eliminate duplicates Z: 6 4.329 1.725 0.260 0.365 1.000 0.800 CB 1.031 6 residues pruned to eliminate duplicates Z: 19 8.466 1.807 0.222 0.389 0.833 0.500 CB 1.219 19 residues pruned to eliminate duplicates Z: 15 10.350 1.949 0.562 0.361 0.929 0.429 CB 1.136 16 residues pruned to eliminate duplicates Z: 7 9.029 2.055 0.264 0.593 1.000 0.500 CB 1.298 7 residues pruned to eliminate duplicates Z: 14 9.143 2.054 0.536 0.429 1.000 0.615 CB 0.865 14 residues pruned to eliminate duplicates Z: 10 8.545 2.283 0.227 0.354 0.889 0.556 CB 1.339 10 residues pruned to eliminate duplicates Z: 17 8.343 1.949 0.456 0.379 0.812 0.500 CB 1.029 17 residues pruned to eliminate duplicates Z: 16 12.124 2.100 0.382 0.482 1.000 0.667 CB 1.099 16 residues pruned to eliminate duplicates Z: 6 5.216 1.827 0.429 0.266 0.800 0.200 CB 1.459 Z: 6 5.191 1.890 0.169 0.401 0.800 0.400 N 1.456 5 residues pruned to eliminate duplicates Z: 8 3.820 1.322 0.579 0.431 0.857 0.143 N 0.867 10 residues pruned to eliminate duplicates Z: 7 4.095 1.694 0.162 0.377 1.000 0.333 CB 0.969 Z: 8 13.435 1.953 0.439 0.761 1.000 0.143 N 1.434 6 residues pruned to eliminate duplicates Z: 8 6.765 2.074 -0.112 0.689 0.714 0.143 CB 1.635 10 residues pruned to eliminate duplicates Z: 6 8.349 2.201 -0.002 0.548 1.000 0.400 CB 1.621 6 residues pruned to eliminate duplicates Z: 10 6.246 2.033 0.217 0.470 0.778 0.333 CB 1.115 10 residues pruned to eliminate duplicates Z: 8 3.799 2.134 0.284 0.471 0.714 0.286 CB 0.755 8 residues pruned to eliminate duplicates Z: 9 6.591 1.760 0.461 0.711 0.750 0.250 CB 0.998 9 residues pruned to eliminate duplicates Z: 7 4.806 1.806 0.110 0.372 1.000 0.500 CB 1.123 Z: 7 3.857 1.504 0.111 0.595 1.000 0.167 N 0.861 7 residues pruned to eliminate duplicates Z: 6 4.254 1.752 -0.165 0.587 1.000 0.200 CB 1.197 6 residues pruned to eliminate duplicates Z: 6 9.036 2.311 0.424 0.471 0.800 0.600 N 1.581 5 residues pruned to eliminate duplicates Z: 11 16.031 2.203 0.607 0.423 0.900 0.600 CB 1.723 9 residues pruned to eliminate duplicates Z: 10 10.064 2.179 0.411 0.371 0.778 0.444 CB 1.610 10 residues pruned to eliminate duplicates Z: 10 8.034 2.194 0.476 0.381 0.889 0.444 CB 1.055 10 residues pruned to eliminate duplicates Z: 10 8.046 2.083 0.941 0.394 0.889 0.333 CB 0.835 10 residues pruned to eliminate duplicates Z: 9 8.737 2.195 0.564 0.400 0.750 0.500 CB 1.333 9 residues pruned to eliminate duplicates Z: 11 6.788 2.007 0.264 0.433 0.900 0.400 CB 1.007 11 residues pruned to eliminate duplicates Z: 6 4.003 1.978 0.346 0.358 0.800 0.200 CB 0.979 6 residues pruned to eliminate duplicates Z: 6 3.324 1.732 0.466 0.511 0.800 0.400 CB 0.724 Z: 10 8.285 1.829 0.047 0.617 1.000 0.778 CB 1.292 9 residues pruned to eliminate duplicates Z: 12 9.283 1.876 0.053 0.638 0.909 0.455 CB 1.370 12 residues pruned to eliminate duplicates Z: 19 12.219 1.829 0.565 0.498 0.778 0.167 CB 1.295 20 residues pruned to eliminate duplicates Z: 9 12.361 1.939 0.265 0.704 1.000 0.750 CB 1.480 9 residues pruned to eliminate duplicates Z: 8 10.745 2.019 0.561 0.511 1.000 0.571 N 1.274 8 residues pruned to eliminate duplicates Z: 8 13.243 2.222 0.551 0.680 0.857 0.429 CB 1.436 8 residues pruned to eliminate duplicates Z: 14 9.502 1.881 0.328 0.591 0.769 0.462 CB 1.257 14 residues pruned to eliminate duplicates Z: 8 7.965 1.935 0.542 0.617 0.714 0.143 CB 1.264 8 residues pruned to eliminate duplicates Z: 12 9.674 2.078 0.267 0.474 0.818 0.273 CB 1.390 12 residues pruned to eliminate duplicates Z: 8 14.333 1.908 0.987 0.591 1.000 0.286 CB 1.310 9 residues pruned to eliminate duplicates Z: 7 8.713 1.814 0.490 0.668 0.833 0.333 CB 1.353 7 residues pruned to eliminate duplicates Z: 10 9.632 2.122 0.170 0.630 0.667 0.111 O 1.717 10 residues pruned to eliminate duplicates Z: 9 7.360 2.060 0.323 0.441 0.750 0.500 CB 1.353 8 residues pruned to eliminate duplicates Z: 7 6.595 1.876 0.333 0.686 1.000 0.500 CB 0.908 7 residues pruned to eliminate duplicates Z: 7 12.466 2.330 0.278 0.543 0.833 0.500 N 1.966 7 residues pruned to eliminate duplicates Z: 6 11.002 2.587 0.513 0.407 0.800 0.200 N 1.732 6 residues pruned to eliminate duplicates Z: 12 15.858 2.174 0.441 0.535 0.909 0.091 CB 1.622 12 residues pruned to eliminate duplicates Z: 10 11.709 2.191 0.416 0.643 0.778 0.333 CB 1.415 10 residues pruned to eliminate duplicates Z: 10 12.848 2.097 0.687 0.799 0.667 0.333 CB 1.398 10 residues pruned to eliminate duplicates Z: 9 9.115 2.186 0.177 0.561 0.750 0.375 N 1.574 9 residues pruned to eliminate duplicates Z: 12 9.771 2.194 0.167 0.505 0.727 0.182 N 1.574 12 residues pruned to eliminate duplicates Z: 7 4.763 1.893 0.678 0.377 0.667 0.167 CB 1.047 7 residues pruned to eliminate duplicates Z: 9 7.969 1.936 0.346 0.612 1.000 0.500 N 0.972 8 residues pruned to eliminate duplicates Z: 12 16.184 2.028 0.720 0.816 0.818 0.636 N 1.300 12 residues pruned to eliminate duplicates Z: 13 10.130 1.554 0.607 0.699 0.833 0.500 CB 1.172 6 residues pruned to eliminate duplicates Z: 9 7.362 1.536 0.890 0.782 0.875 0.500 CB 0.799 9 residues pruned to eliminate duplicates Z: 21 6.005 1.559 0.432 0.428 0.700 0.250 CB 0.926 18 residues pruned to eliminate duplicates Z: 12 7.591 1.597 0.524 0.725 0.818 0.455 CB 0.938 12 residues pruned to eliminate duplicates Z: 9 9.221 1.854 0.168 0.697 0.875 0.500 CB 1.438 9 residues pruned to eliminate duplicates Z: 14 8.270 1.744 0.138 0.632 0.846 0.385 CB 1.207 14 residues pruned to eliminate duplicates Z: 6 8.056 1.750 0.376 0.715 1.000 1.000 CB 1.231 6 residues pruned to eliminate duplicates Z: 15 8.674 1.684 0.274 0.527 0.857 0.286 CB 1.227 16 residues pruned to eliminate duplicates Z: 6 8.213 2.076 0.115 0.552 1.000 0.200 CB 1.509 Z: 6 6.924 2.064 0.150 0.544 0.800 0.400 CB 1.562 6 residues pruned to eliminate duplicates Z: 6 4.054 1.798 0.347 0.592 0.800 0.600 CB 0.857 6 residues pruned to eliminate duplicates Z: 8 4.546 1.623 0.195 0.490 0.857 0.714 CB 1.045 8 residues pruned to eliminate duplicates Z: 10 10.315 1.917 0.022 0.826 1.000 0.667 CB 1.324 10 residues pruned to eliminate duplicates Z: 10 11.962 1.846 0.405 0.787 0.889 0.444 CB 1.344 9 residues pruned to eliminate duplicates Z: 11 14.847 1.964 0.490 0.879 1.000 0.800 CB 1.163 12 residues pruned to eliminate duplicates Z: 12 18.502 1.974 0.367 0.895 1.000 0.727 CB 1.482 12 residues pruned to eliminate duplicates Z: 11 16.131 2.030 0.642 0.880 0.900 0.800 CB 1.232 12 residues pruned to eliminate duplicates Z: 12 18.757 1.952 0.443 0.902 1.000 0.818 CB 1.432 12 residues pruned to eliminate duplicates Z: 8 10.267 2.118 0.385 0.545 0.857 0.714 N 1.477 8 residues pruned to eliminate duplicates Z: 9 12.605 1.896 0.858 0.711 1.000 0.750 CB 1.045 9 residues pruned to eliminate duplicates Z: 8 13.816 1.981 0.736 0.766 0.857 0.714 CB 1.400 8 residues pruned to eliminate duplicates 204 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 8 D: 7 E: 8 F: 6 G: 10 H: 10 I: 15 J: 17 K: 13 L: 7 M: 11 N: 33 O: 6 P: 11 Q: 27 CC for partial structure against native data = 11.48 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.528, Connect. = 0.639 for dens.mod. cycle 1 = 0.300, Contrast = 0.609, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.631, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.621, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.615, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.609, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.606, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.598, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3110 peaks > 0.5 sigma used to seed fragment search Space for about 1155 unique residues taking solvent into account 524 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 10.170 1.975 0.561 0.691 1.000 0.667 CB 1.131 B: 15 15.002 1.978 0.429 0.643 0.857 0.500 CB 1.447 C: 11 8.350 1.587 0.129 0.823 1.000 0.600 CB 1.114 D: 6 6.444 2.154 0.151 0.495 0.800 0.600 CB 1.460 E: 6 5.870 1.641 1.137 0.461 0.600 0.400 CA 1.298 F: 6 9.085 2.242 0.509 0.540 0.800 0.400 CB 1.444 G: 9 9.265 2.017 0.509 0.842 0.750 0.500 N 1.069 9 residues pruned to eliminate duplicates H: 11 5.857 1.732 0.277 0.364 0.700 0.600 N 1.385 I: 8 10.650 2.068 0.812 0.383 1.000 0.857 CB 1.217 J: 14 6.559 1.890 0.256 0.433 0.923 0.615 CB 0.890 K: 7 8.753 2.012 0.596 0.694 0.833 0.667 CB 1.118 7 residues pruned to eliminate duplicates L: 14 6.067 1.881 0.215 0.365 0.769 0.385 CB 1.106 9 residues pruned to eliminate duplicates M: 7 4.057 1.981 -0.073 0.419 1.000 0.333 CB 0.981 7 residues pruned to eliminate duplicates N: 11 4.956 1.988 -0.017 0.265 0.800 0.400 CB 1.310 11 residues pruned to eliminate duplicates O: 7 3.744 1.750 0.214 0.388 0.833 0.333 CB 0.973 P: 7 10.222 2.148 0.316 0.614 0.833 0.667 CB 1.590 14 residues pruned to eliminate duplicates Q: 11 14.087 1.967 0.417 0.916 1.000 1.000 CB 1.129 9 residues pruned to eliminate duplicates R: 7 5.841 2.250 0.222 0.558 0.833 0.500 CB 0.984 S: 6 8.406 1.844 0.492 0.817 1.000 0.800 CB 1.037 T: 12 7.127 1.585 0.545 0.283 0.909 0.727 CB 1.232 U: 8 3.947 1.798 0.390 0.371 0.571 0.429 CB 1.200 8 residues pruned to eliminate duplicates V: 10 6.347 1.607 0.583 0.725 0.778 0.556 O 0.872 10 residues pruned to eliminate duplicates W: 11 4.330 1.912 0.262 0.280 0.700 0.300 CB 1.039 7 residues pruned to eliminate duplicates X: 6 9.091 2.131 0.753 0.671 0.600 0.600 CB 1.549 Y: 10 7.919 1.725 0.517 0.785 0.889 0.667 CB 0.884 10 residues pruned to eliminate duplicates Z: 6 17.598 2.077 0.775 0.821 1.000 0.600 CB 1.615 13 residues pruned to eliminate duplicates Z: 15 9.510 1.781 0.384 0.460 0.786 0.429 CB 1.366 12 residues pruned to eliminate duplicates Z: 12 8.367 2.114 0.100 0.524 1.000 0.636 CB 1.059 Z: 12 4.703 1.741 0.498 0.159 0.909 0.636 CB 0.908 11 residues pruned to eliminate duplicates Z: 8 3.117 1.590 0.231 0.289 0.714 0.571 CB 1.068 Z: 6 4.819 1.704 0.391 0.339 0.800 0.400 C 1.354 Z: 6 3.742 1.594 0.048 0.764 0.800 0.600 O 0.991 Z: 7 5.979 1.886 -0.077 0.487 1.000 0.667 N 1.422 5 residues pruned to eliminate duplicates Z: 7 7.754 1.815 0.509 0.832 1.000 0.833 CB 0.867 7 residues pruned to eliminate duplicates Z: 10 15.984 1.939 0.516 0.838 1.000 0.778 CB 1.354 13 residues pruned to eliminate duplicates Z: 11 4.285 1.586 -0.032 0.300 1.000 0.400 CB 1.103 Z: 6 7.582 1.728 0.549 0.701 0.800 0.600 CB 1.319 Z: 7 7.823 1.863 0.478 0.536 1.000 0.667 CB 1.119 Z: 7 4.532 1.485 0.890 0.535 0.667 0.333 CB 0.956 Z: 6 4.174 1.742 0.258 0.473 0.600 0.400 CB 1.459 Z: 8 5.316 1.813 0.190 0.500 0.857 0.571 CB 1.087 Z: 7 4.998 1.480 0.328 0.613 0.833 0.667 N 1.120 Z: 7 4.498 1.710 0.547 0.365 0.833 0.333 CB 0.963 Z: 6 6.893 1.834 0.863 0.559 0.800 0.600 CB 1.064 Z: 8 4.279 1.511 0.501 0.382 0.857 0.429 CB 0.943 Z: 11 3.905 1.540 0.416 0.255 0.700 0.400 N 1.071 Z: 12 8.406 2.006 0.159 0.372 1.000 0.636 CB 1.250 19 residues pruned to eliminate duplicates Z: 7 3.318 1.616 0.276 0.667 0.833 0.667 CB 0.676 Z: 7 5.126 1.455 0.692 0.518 0.833 0.500 CB 1.002 Z: 6 4.391 1.835 0.303 0.633 0.600 0.400 CB 1.208 6 residues pruned to eliminate duplicates Z: 7 8.070 1.695 0.694 0.617 1.000 0.333 CB 1.027 Z: 8 6.723 1.763 0.533 0.785 0.857 0.714 CB 0.854 8 residues pruned to eliminate duplicates Z: 6 3.226 1.664 0.091 0.466 1.000 0.800 CB 0.823 7 1.550 1.348 0.303 0.357 0.667 0.167 CB 0.631 ? Z: 6 3.678 1.462 0.625 0.702 0.800 0.800 CB 0.720 Z: 6 2.622 1.653 0.463 0.112 0.800 0.600 CB 0.990 Z: 6 4.281 1.439 0.567 0.298 1.000 0.600 CA 1.063 Z: 7 4.504 1.503 0.624 0.394 0.833 0.333 N 1.011 Z: 9 3.126 1.192 0.590 0.453 0.750 0.500 N 0.816 Z: 7 2.240 1.731 0.561 0.378 0.833 0.667 CB 0.463 9 residues pruned to eliminate duplicates Z: 6 6.419 1.430 0.714 0.709 1.000 0.800 CB 0.969 Z: 11 9.109 1.744 0.304 0.524 1.000 0.600 CB 1.238 Z: 7 3.039 1.504 0.271 0.482 0.833 0.667 CB 0.794 Z: 9 2.551 1.489 0.041 0.208 0.750 0.250 N 1.096 6 1.905 1.761 -0.065 0.236 0.800 0.200 CB 0.879 ? Z: 7 2.888 1.504 0.418 0.454 0.833 0.667 CB 0.695 Z: 10 2.388 1.526 0.406 0.155 0.667 0.333 CB 0.850 Z: 13 12.995 2.097 0.219 0.785 0.833 0.667 CB 1.371 14 residues pruned to eliminate duplicates Z: 7 2.533 1.313 0.340 0.287 0.833 0.500 O 0.896 Z: 7 4.831 1.665 0.282 0.739 1.000 0.667 CB 0.745 Z: 7 4.011 1.594 0.400 0.278 0.667 0.333 CB 1.415 7 residues pruned to eliminate duplicates Z: 6 2.935 1.895 0.578 0.288 0.800 0.600 CB 0.696 Z: 7 2.359 1.204 0.457 0.380 0.833 0.667 CA 0.748 Z: 6 5.526 1.405 0.475 0.663 1.000 0.400 N 1.025 Z: 6 7.555 1.812 0.322 0.603 1.000 0.800 O 1.279 6 residues pruned to eliminate duplicates 6 1.716 1.247 0.388 0.291 0.600 0.600 CB 0.935 ? Z: 7 4.860 1.488 0.726 0.378 0.833 0.500 N 1.056 8 residues pruned to eliminate duplicates Z: 10 8.950 2.034 0.135 0.849 0.667 0.556 CB 1.437 10 residues pruned to eliminate duplicates 7 1.919 1.324 0.645 0.293 0.500 0.333 CB 0.908 ? Z: 8 6.437 1.529 0.711 0.432 0.857 0.429 CB 1.164 Z: 7 3.875 1.505 0.836 0.238 0.667 0.333 CA 1.163 Z: 6 2.305 1.642 0.539 0.402 0.600 0.200 CB 0.754 Z: 9 7.221 1.856 -0.040 0.660 1.000 0.625 CB 1.235 8 residues pruned to eliminate duplicates Z: 15 3.629 1.640 0.074 0.322 0.714 0.429 CB 0.938 15 residues pruned to eliminate duplicates 6 1.735 1.794 0.455 0.121 0.400 0.400 O 1.196 ? Z: 7 3.280 1.642 0.684 0.314 0.500 0.167 N 1.190 Z: 6 2.697 1.387 0.462 0.603 0.600 0.400 N 0.898 Z: 11 4.900 1.609 0.552 0.296 0.700 0.400 N 1.114 Z: 8 2.657 1.539 0.088 0.362 0.857 0.571 CB 0.812 7 1.351 1.618 0.734 0.201 0.667 0.333 CB 0.420 ? 7 0.926 1.066 0.050 0.214 0.667 0.500 O 0.709 ? Z: 8 2.921 1.331 0.695 0.318 0.714 0.571 CB 0.838 Using tripeptides from previous cycle as seeds Z: 6 3.038 1.615 -0.042 0.258 1.000 0.600 N 1.159 5 residues pruned to eliminate duplicates 6 1.668 1.204 1.144 0.158 0.800 0.200 O 0.549 ? Z: 6 5.247 1.586 0.153 0.651 1.000 0.800 CB 1.115 4 residues pruned to eliminate duplicates Z: 8 6.632 1.807 0.491 0.523 0.714 0.429 CB 1.272 8 residues pruned to eliminate duplicates Z: 7 8.792 2.080 0.242 0.378 1.000 0.500 CB 1.582 8 residues pruned to eliminate duplicates Z: 7 14.087 2.172 0.564 0.603 1.000 0.500 CB 1.534 8 residues pruned to eliminate duplicates Z: 7 13.134 2.191 0.497 0.576 1.000 0.667 CB 1.519 7 residues pruned to eliminate duplicates Z: 7 9.529 2.118 0.286 0.463 1.000 0.500 CB 1.483 6 residues pruned to eliminate duplicates Z: 8 12.789 2.179 0.371 0.513 1.000 0.571 CB 1.598 8 residues pruned to eliminate duplicates Z: 6 5.104 1.697 0.335 0.629 1.000 0.600 CB 0.893 6 residues pruned to eliminate duplicates Z: 6 4.700 1.637 0.348 0.759 1.000 0.400 CB 0.757 6 residues pruned to eliminate duplicates Z: 9 4.955 1.595 0.433 0.664 0.875 0.500 CB 0.753 6 residues pruned to eliminate duplicates Z: 9 4.762 1.536 0.515 0.561 1.000 0.500 CB 0.682 8 residues pruned to eliminate duplicates Z: 7 8.123 1.848 0.313 0.413 1.000 0.333 O 1.497 Z: 7 6.577 1.946 0.313 0.447 0.833 0.500 CB 1.331 7 residues pruned to eliminate duplicates Z: 18 8.551 1.798 0.242 0.366 0.941 0.471 CB 1.140 13 residues pruned to eliminate duplicates Z: 6 4.689 1.452 0.718 0.468 1.000 0.800 CB 0.869 9 residues pruned to eliminate duplicates 6 1.792 1.618 0.043 0.252 0.600 0.000 N 1.052 ? Z: 7 10.495 2.249 0.171 0.667 1.000 0.333 CB 1.394 11 residues pruned to eliminate duplicates Z: 6 4.706 2.067 0.071 0.664 0.800 0.000 CB 1.021 6 residues pruned to eliminate duplicates Z: 8 4.866 1.946 0.034 0.463 0.714 0.143 CB 1.328 8 residues pruned to eliminate duplicates Z: 7 5.832 2.046 -0.024 0.590 0.833 0.167 N 1.312 7 residues pruned to eliminate duplicates Z: 7 6.424 1.696 0.309 0.808 1.000 0.667 CB 0.903 4 residues pruned to eliminate duplicates Z: 12 9.993 2.251 0.439 0.482 0.727 0.727 CB 1.302 13 residues pruned to eliminate duplicates Z: 9 14.002 2.441 0.467 0.494 0.875 0.750 CB 1.589 9 residues pruned to eliminate duplicates Z: 12 10.830 2.237 0.321 0.401 0.818 0.636 CB 1.498 12 residues pruned to eliminate duplicates Z: 13 9.190 2.170 0.396 0.383 0.833 0.417 CB 1.190 13 residues pruned to eliminate duplicates Z: 12 7.243 2.177 0.534 0.279 0.545 0.273 CB 1.539 12 residues pruned to eliminate duplicates Z: 8 2.951 2.167 0.317 0.285 0.571 0.286 CB 0.871 8 residues pruned to eliminate duplicates Z: 7 5.824 2.342 0.286 0.239 0.833 0.500 CB 1.282 7 residues pruned to eliminate duplicates Z: 10 5.108 2.022 0.489 0.338 0.667 0.556 CB 1.013 10 residues pruned to eliminate duplicates Z: 9 2.444 1.573 0.567 0.327 0.625 0.125 CB 0.678 9 residues pruned to eliminate duplicates Z: 11 3.989 1.491 0.567 0.356 0.700 0.600 N 0.901 7 residues pruned to eliminate duplicates Z: 9 12.902 1.875 0.446 0.615 1.000 0.625 CB 1.509 7 residues pruned to eliminate duplicates Z: 8 10.144 1.956 0.281 0.650 1.000 0.429 CB 1.331 8 residues pruned to eliminate duplicates Z: 10 7.107 2.084 0.262 0.466 0.667 0.444 CB 1.399 10 residues pruned to eliminate duplicates Z: 12 6.885 1.936 0.331 0.410 0.727 0.182 CB 1.217 12 residues pruned to eliminate duplicates Z: 16 7.490 1.856 0.235 0.456 0.733 0.200 CB 1.203 9 residues pruned to eliminate duplicates Z: 11 15.616 1.966 0.935 0.594 0.800 0.200 CB 1.483 22 residues pruned to eliminate duplicates Z: 11 16.104 1.973 0.657 0.669 0.900 0.400 CB 1.480 11 residues pruned to eliminate duplicates Z: 11 8.623 2.049 0.423 0.556 0.700 0.600 CB 1.265 11 residues pruned to eliminate duplicates Z: 20 7.938 1.732 0.406 0.336 0.737 0.263 CB 1.215 10 residues pruned to eliminate duplicates Z: 8 5.946 1.844 0.481 0.648 0.571 0.286 N 1.255 8 residues pruned to eliminate duplicates Z: 20 8.445 1.773 0.259 0.412 0.842 0.211 CB 1.130 21 residues pruned to eliminate duplicates Z: 14 4.276 1.414 0.262 0.563 0.769 0.462 CB 0.812 Z: 8 3.175 1.353 0.445 0.642 0.714 0.143 CB 0.753 8 residues pruned to eliminate duplicates Z: 8 3.879 1.387 0.476 0.597 0.714 0.571 CB 0.914 8 residues pruned to eliminate duplicates Z: 7 4.277 1.449 0.630 0.521 0.833 0.167 N 0.869 Z: 11 8.371 1.509 0.392 0.817 1.000 0.500 CB 0.957 21 residues pruned to eliminate duplicates Z: 9 6.629 1.513 0.392 0.709 1.000 0.375 CB 0.921 9 residues pruned to eliminate duplicates Z: 7 3.370 1.705 0.096 0.274 1.000 0.167 CB 0.951 7 residues pruned to eliminate duplicates Z: 6 2.973 1.901 0.026 0.371 0.600 0.400 O 1.305 6 residues pruned to eliminate duplicates Z: 6 2.174 1.890 0.124 0.353 0.600 0.400 CB 0.895 6 residues pruned to eliminate duplicates Z: 12 11.425 1.871 0.575 0.655 0.818 0.636 CB 1.236 11 residues pruned to eliminate duplicates Z: 9 15.035 2.036 0.671 0.784 0.875 0.750 CB 1.391 10 residues pruned to eliminate duplicates Z: 12 13.381 1.850 0.517 0.826 1.000 0.455 CB 1.085 11 residues pruned to eliminate duplicates Z: 12 12.887 1.769 0.593 0.844 0.818 0.636 CB 1.253 11 residues pruned to eliminate duplicates Z: 12 14.584 1.906 0.464 0.873 1.000 0.727 CB 1.147 12 residues pruned to eliminate duplicates Z: 11 16.633 1.995 0.438 0.893 1.000 0.900 CB 1.317 11 residues pruned to eliminate duplicates Z: 11 12.248 1.904 0.411 0.817 0.900 0.400 CB 1.217 11 residues pruned to eliminate duplicates Z: 8 6.249 1.912 0.623 0.546 0.714 0.286 N 1.019 8 residues pruned to eliminate duplicates Z: 10 10.272 1.923 0.497 0.604 0.889 0.778 CB 1.212 10 residues pruned to eliminate duplicates Z: 10 6.729 1.535 0.374 0.610 0.889 0.556 CB 1.078 10 residues pruned to eliminate duplicates Z: 6 5.097 1.784 0.206 0.387 1.000 0.600 CB 1.195 6 residues pruned to eliminate duplicates Z: 6 3.607 1.661 0.873 0.560 0.800 0.000 N 0.611 Z: 15 23.749 2.029 0.558 0.840 1.000 0.857 CB 1.498 14 residues pruned to eliminate duplicates Z: 14 18.260 1.955 0.448 0.855 1.000 0.615 CB 1.321 14 residues pruned to eliminate duplicates Z: 7 5.748 2.091 0.164 0.484 1.000 0.500 CB 0.979 7 residues pruned to eliminate duplicates Z: 11 6.996 2.089 0.343 0.284 0.700 0.300 N 1.437 11 residues pruned to eliminate duplicates Z: 11 12.771 2.139 0.779 0.520 0.800 0.200 CB 1.301 11 residues pruned to eliminate duplicates Z: 11 9.803 2.081 0.280 0.597 0.800 0.400 N 1.326 11 residues pruned to eliminate duplicates Z: 10 12.164 2.320 0.263 0.537 0.778 0.333 CB 1.716 10 residues pruned to eliminate duplicates Z: 14 14.778 1.933 0.881 0.561 0.846 0.231 CB 1.255 14 residues pruned to eliminate duplicates Z: 12 10.767 2.050 0.437 0.488 0.818 0.273 CB 1.364 12 residues pruned to eliminate duplicates Z: 14 9.479 1.888 0.736 0.411 0.769 0.385 CB 1.144 14 residues pruned to eliminate duplicates Z: 14 12.424 2.038 0.391 0.546 0.923 0.385 N 1.258 14 residues pruned to eliminate duplicates Z: 11 9.514 2.079 0.545 0.496 0.800 0.400 CB 1.175 12 residues pruned to eliminate duplicates 195 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 15 D: 7 E: 6 F: 6 G: 7 H: 7 I: 6 J: 8 K: 9 L: 11 M: 8 N: 14 O: 11 P: 19 Q: 6 R: 12 S: 11 T: 14 CC for partial structure against native data = 11.27 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 28 used as input for final density modification = 0.300, Contrast = 0.527, Connect. = 0.636 for dens.mod. cycle 1 = 0.301, Contrast = 0.612, Connect. = 0.668 for dens.mod. cycle 2 = 0.301, Contrast = 0.638, Connect. = 0.699 for dens.mod. cycle 3 = 0.301, Contrast = 0.626, Connect. = 0.706 for dens.mod. cycle 4 = 0.301, Contrast = 0.620, Connect. = 0.712 for dens.mod. cycle 5 = 0.301, Contrast = 0.614, Connect. = 0.716 for dens.mod. cycle 6 = 0.301, Contrast = 0.611, Connect. = 0.720 for dens.mod. cycle 7 = 0.301, Contrast = 0.607, Connect. = 0.722 for dens.mod. cycle 8 = 0.301, Contrast = 0.605, Connect. = 0.724 for dens.mod. cycle 9 = 0.301, Contrast = 0.603, Connect. = 0.726 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.44 - 4.31 - 3.76 - 3.41 - 3.16 - 2.98 - 2.82 - 2.70 - 2.60 - 2.50 0.610 0.645 0.675 0.641 0.610 0.577 0.561 0.536 0.482 0.440 0.749 0.794 0.834 0.796 0.771 0.736 0.726 0.703 0.655 0.555 N 3678 3667 3678 3696 3743 3501 3909 3602 3492 3623 Estimated mean FOM = 0.578 Pseudo-free CC = 59.80 % Best trace (cycle 28 with CC 12.62%) was saved as ./1vl0-2.5-parrot-noncs/1vl0-2.5-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.7 - Setup, data input and phasing 44.5 - FFTs and peak-searches 83.8 - Sphere of influence 2.7 - Rest of density modification 0.0 - Alpha-helix search 5746.0 - Tripeptide search 8162.4 - Chain tracing 0.0 - NCS analysis 99.5 - B-value refinement for trace 1.4 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:37:46 Total time: 14141.50 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 237.26 Used memory is bytes: 34014128