++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:49:42 on 15 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2prx-2.0-parrot-noncs/2prx-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2prx-2.0-parrot-noncs/2prx-2.0-parrot-noncs.ins Phases from ./2prx-2.0-parrot-noncs/2prx-2.0-parrot-noncs.phi Native data from ./2prx-2.0-parrot-noncs/2prx-2.0-parrot-noncs.hkl Listing output to ./2prx-2.0-parrot-noncs/2prx-2.0-parrot-noncs.lst Phases output to ./2prx-2.0-parrot-noncs/2prx-2.0-parrot-noncs.phs Poly-Ala trace output to ./2prx-2.0-parrot-noncs/2prx-2.0-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: P 31 Allowed origin shift code: 11 19188 Reflections read from file ./2prx-2.0-parrot-noncs/2prx-2.0-parrot-noncs.phi 19188 Reflections read from file ./2prx-2.0-parrot-noncs/2prx-2.0-parrot-noncs.hkl 19188 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by -0.000159h^2 -0.000159k^2 +0.000018l^2 +0.000000kl +0.000000hl -0.000159hk 31 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 64 x 64 x 86 0.000 <= z <= 0.333 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.470 ** -f missing ?? ** = 0.300, Contrast = 0.190, Connect. = 0.638 for dens.mod. cycle 1 = 0.300, Contrast = 0.245, Connect. = 0.635 for dens.mod. cycle 2 = 0.300, Contrast = 0.362, Connect. = 0.687 for dens.mod. cycle 3 = 0.300, Contrast = 0.426, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.474, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.507, Connect. = 0.733 for dens.mod. cycle 6 = 0.300, Contrast = 0.532, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.551, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.567, Connect. = 0.750 for dens.mod. cycle 9 = 0.300, Contrast = 0.579, Connect. = 0.754 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1489 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 177 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.876 1.504 0.065 0.492 1.000 0.600 CB 1.091 B: 7 5.777 1.442 0.387 0.701 1.000 0.833 CA 0.982 C: 12 13.277 1.671 1.036 0.892 1.000 0.727 CB 0.845 D: 9 9.259 1.731 0.455 0.870 1.000 0.875 CB 0.949 9 residues pruned to eliminate duplicates E: 6 5.736 1.285 0.871 0.859 1.000 0.800 CB 0.785 F: 9 2.425 1.208 0.229 0.275 0.875 0.375 CA 0.852 G: 9 6.703 1.667 0.320 0.873 0.875 0.625 CB 0.897 9 residues pruned to eliminate duplicates H: 7 7.550 1.671 0.410 0.814 1.000 1.000 CB 0.995 I: 11 5.035 1.410 0.038 0.608 0.900 0.500 N 1.091 J: 6 2.503 1.319 0.081 0.529 1.000 0.600 CB 0.763 K: 6 6.266 1.467 0.738 0.448 1.000 0.800 CB 1.159 6 1.862 1.025 0.660 0.433 0.800 0.600 C 0.656 ? L: 10 11.551 1.720 0.962 0.904 1.000 0.667 CB 0.813 10 residues pruned to eliminate duplicates M: 7 2.673 1.310 0.519 0.455 0.833 0.500 CB 0.689 7 residues pruned to eliminate duplicates N: 10 5.948 1.312 0.236 0.767 1.000 0.778 CA 0.965 4 residues pruned to eliminate duplicates O: 7 3.066 1.145 0.170 0.838 1.000 0.833 C 0.698 P: 6 4.014 1.340 0.343 0.699 1.000 0.800 C 0.832 Q: 8 7.674 1.340 0.397 0.878 1.000 1.000 C 1.124 71 residues left after pruning, divided into chains as follows: A: 7 B: 12 C: 6 D: 7 E: 7 F: 6 G: 12 H: 6 I: 8 CC for partial structure against native data = 7.23 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.569, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.622, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.692, Connect. = 0.737 for dens.mod. cycle 3 = 0.300, Contrast = 0.716, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.726, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.731, Connect. = 0.758 for dens.mod. cycle 6 = 0.300, Contrast = 0.731, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 0.730, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.729, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.729, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1480 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 172 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 4.405 2.033 0.025 0.233 0.875 0.375 CB 1.166 B: 11 30.186 2.447 0.728 0.749 1.000 0.300 CB 1.807 C: 10 12.024 2.103 0.038 0.731 0.889 0.889 CA 1.678 D: 10 15.363 2.218 0.625 0.711 0.889 0.889 CB 1.320 E: 14 26.069 2.333 0.513 0.914 1.000 0.692 CB 1.448 F: 10 29.078 2.613 0.595 0.883 1.000 0.889 CB 1.682 11 residues pruned to eliminate duplicates G: 14 23.210 2.302 0.723 0.838 0.923 0.769 CB 1.314 14 residues pruned to eliminate duplicates H: 10 12.871 2.239 0.359 0.675 0.889 0.778 CB 1.350 10 residues pruned to eliminate duplicates I: 7 10.092 1.934 0.446 0.587 1.000 0.833 CA 1.356 J: 11 25.479 2.437 0.583 0.806 0.900 0.500 CB 1.776 11 residues pruned to eliminate duplicates K: 11 14.017 2.023 0.148 0.706 0.900 0.700 CB 1.758 10 residues pruned to eliminate duplicates L: 10 7.711 2.083 -0.222 0.462 0.889 0.444 N 1.854 10 residues pruned to eliminate duplicates M: 13 27.766 2.485 0.531 0.886 0.917 0.750 CB 1.658 13 residues pruned to eliminate duplicates N: 13 29.261 2.521 0.486 0.882 1.000 0.583 CA 1.631 13 residues pruned to eliminate duplicates O: 13 39.743 2.530 1.056 0.923 0.917 0.667 CB 1.692 13 residues pruned to eliminate duplicates P: 8 6.297 2.128 0.209 0.480 0.714 0.429 CB 1.322 Q: 11 16.971 1.995 0.224 0.759 1.000 0.800 C 1.746 11 residues pruned to eliminate duplicates R: 13 35.840 2.529 0.855 0.910 0.917 0.750 CA 1.707 13 residues pruned to eliminate duplicates S: 13 12.230 1.918 0.374 0.484 0.917 0.583 CB 1.484 11 residues pruned to eliminate duplicates T: 8 14.843 2.198 0.200 0.670 1.000 0.429 CB 1.818 U: 9 6.305 1.922 -0.151 0.503 1.000 0.375 CB 1.362 V: 11 16.457 2.119 0.230 0.719 0.900 0.800 CB 1.820 13 residues pruned to eliminate duplicates W: 11 15.017 2.007 0.174 0.698 1.000 0.800 CB 1.684 12 residues pruned to eliminate duplicates X: 12 30.773 2.562 0.874 0.898 0.909 0.545 CB 1.520 12 residues pruned to eliminate duplicates Y: 7 8.480 2.221 0.119 0.679 0.833 0.667 CB 1.418 8 residues pruned to eliminate duplicates Z: 15 28.874 2.405 0.612 0.872 0.929 0.643 CB 1.563 15 residues pruned to eliminate duplicates Z: 13 23.888 2.404 0.351 0.893 0.917 0.833 CB 1.662 13 residues pruned to eliminate duplicates Z: 14 19.849 2.360 0.290 0.806 0.923 0.462 CB 1.500 14 residues pruned to eliminate duplicates Z: 9 6.882 1.852 0.089 0.527 0.875 0.625 N 1.344 9 residues pruned to eliminate duplicates Z: 15 35.442 2.314 1.151 0.889 0.929 0.429 CB 1.475 15 residues pruned to eliminate duplicates Z: 9 9.006 1.962 0.162 0.608 0.875 0.625 CA 1.442 10 residues pruned to eliminate duplicates Z: 7 8.943 1.962 0.329 0.720 0.833 0.833 CA 1.378 7 residues pruned to eliminate duplicates Z: 18 22.476 1.992 0.711 0.869 1.000 0.588 CB 1.168 10 residues pruned to eliminate duplicates Z: 12 7.809 2.013 0.140 0.302 0.818 0.545 CB 1.564 11 residues pruned to eliminate duplicates Z: 8 7.336 1.860 -0.099 0.638 1.000 0.571 CB 1.454 Z: 13 29.274 2.478 0.649 0.895 1.000 0.917 CB 1.483 13 residues pruned to eliminate duplicates Z: 14 23.506 2.338 0.474 0.884 1.000 0.615 CA 1.367 14 residues pruned to eliminate duplicates Z: 14 19.816 2.174 0.533 0.795 0.923 0.462 CA 1.379 14 residues pruned to eliminate duplicates Z: 18 22.284 1.975 0.623 0.868 1.000 0.765 CA 1.233 18 residues pruned to eliminate duplicates Z: 8 14.720 2.141 0.506 0.463 1.000 0.571 CA 1.792 7 residues pruned to eliminate duplicates Z: 9 6.389 2.051 0.224 0.500 0.750 0.500 CB 1.199 9 residues pruned to eliminate duplicates Z: 15 34.080 2.284 1.013 0.913 0.929 0.357 CB 1.510 15 residues pruned to eliminate duplicates Z: 14 14.489 1.910 0.623 0.894 0.923 0.385 CA 1.008 14 residues pruned to eliminate duplicates Z: 17 16.705 1.985 0.332 0.843 0.875 0.625 CA 1.344 17 residues pruned to eliminate duplicates Z: 10 6.495 1.983 0.116 0.479 0.667 0.333 N 1.500 10 residues pruned to eliminate duplicates Z: 9 4.706 1.802 -0.144 0.366 0.875 0.500 CB 1.423 7 residues pruned to eliminate duplicates Z: 7 4.831 1.566 0.306 0.598 1.000 0.667 N 0.878 Z: 13 14.697 1.988 0.419 0.524 0.917 0.583 CB 1.603 13 residues pruned to eliminate duplicates Z: 11 14.757 2.018 0.599 0.612 0.900 0.700 CB 1.445 11 residues pruned to eliminate duplicates Z: 9 21.317 2.203 0.634 0.805 1.000 0.875 CB 1.604 10 residues pruned to eliminate duplicates Z: 7 4.918 1.935 -0.363 0.643 1.000 0.667 CB 1.426 7 residues pruned to eliminate duplicates Z: 11 13.310 1.973 0.151 0.644 1.000 0.900 CB 1.619 11 residues pruned to eliminate duplicates Z: 9 10.639 2.195 0.266 0.508 0.750 0.625 CB 1.790 9 residues pruned to eliminate duplicates Z: 14 12.230 2.065 0.211 0.537 0.769 0.385 C 1.700 14 residues pruned to eliminate duplicates Z: 7 8.321 2.473 0.116 0.504 0.667 0.500 CA 1.838 7 residues pruned to eliminate duplicates Z: 8 10.820 2.196 0.265 0.649 0.857 0.714 CA 1.494 9 residues pruned to eliminate duplicates Z: 11 16.269 2.064 0.432 0.692 0.900 0.800 CB 1.622 11 residues pruned to eliminate duplicates Z: 13 18.718 2.151 0.629 0.910 0.833 0.333 CB 1.313 13 residues pruned to eliminate duplicates Z: 10 4.637 1.574 0.176 0.330 0.778 0.667 N 1.294 10 residues pruned to eliminate duplicates Z: 12 7.729 1.765 0.244 0.379 0.909 0.545 CB 1.329 9 residues pruned to eliminate duplicates Z: 9 19.103 2.041 0.913 0.741 0.875 0.875 O 1.592 9 residues pruned to eliminate duplicates Z: 7 5.811 1.860 -0.206 0.717 1.000 1.000 N 1.320 8 residues pruned to eliminate duplicates Z: 6 7.886 1.763 0.407 0.489 1.000 0.600 CB 1.438 4 residues pruned to eliminate duplicates Z: 13 8.626 1.858 0.428 0.541 1.000 0.667 CB 0.901 13 residues pruned to eliminate duplicates Z: 6 4.386 1.887 0.646 0.488 0.600 0.600 CB 1.066 6 residues pruned to eliminate duplicates Z: 11 13.039 2.079 0.305 0.700 0.900 0.500 CB 1.408 9 residues pruned to eliminate duplicates Z: 6 4.514 1.903 -0.106 0.499 0.800 0.600 C 1.486 5 residues pruned to eliminate duplicates Z: 14 27.656 2.281 0.631 0.822 1.000 0.538 CA 1.559 14 residues pruned to eliminate duplicates Z: 8 10.594 1.919 0.349 0.583 0.857 0.429 CA 1.668 8 residues pruned to eliminate duplicates Z: 8 4.088 1.683 0.236 0.412 0.857 0.857 CA 0.950 8 residues pruned to eliminate duplicates Z: 8 5.304 1.908 0.078 0.347 0.714 0.571 O 1.611 Z: 6 4.827 1.814 -0.128 0.800 1.000 1.000 CB 1.050 Z: 10 9.887 2.030 0.346 0.586 0.889 0.667 CB 1.250 10 residues pruned to eliminate duplicates Z: 8 5.203 1.688 0.484 0.447 0.857 0.714 N 0.968 Z: 19 22.809 2.042 0.547 0.887 1.000 0.611 CB 1.226 20 residues pruned to eliminate duplicates Z: 13 19.332 2.328 0.323 0.777 1.000 0.833 CA 1.418 13 residues pruned to eliminate duplicates Z: 12 12.901 2.028 0.243 0.668 0.909 0.727 CB 1.454 13 residues pruned to eliminate duplicates Z: 8 11.819 2.082 0.137 0.686 1.000 0.857 CA 1.592 8 residues pruned to eliminate duplicates Z: 8 14.477 2.134 0.359 0.512 1.000 0.857 CA 1.864 8 residues pruned to eliminate duplicates Z: 12 15.228 1.925 0.153 0.714 1.000 0.818 CB 1.704 12 residues pruned to eliminate duplicates Z: 6 3.479 1.749 0.360 0.396 0.600 0.600 CA 1.217 Z: 8 9.812 2.177 0.200 0.833 1.000 0.857 CA 1.065 8 residues pruned to eliminate duplicates Z: 6 6.578 1.679 0.003 0.708 1.000 0.800 N 1.445 6 residues pruned to eliminate duplicates Z: 6 2.961 1.384 0.460 0.358 0.800 0.600 O 0.954 Z: 14 24.126 2.356 0.460 0.841 0.923 0.769 CB 1.572 14 residues pruned to eliminate duplicates Z: 7 2.057 1.521 -0.354 0.429 0.833 0.500 N 1.103 Z: 7 4.754 1.788 0.384 0.630 0.833 0.667 CA 0.832 7 residues pruned to eliminate duplicates Z: 15 14.507 2.021 0.781 0.539 0.786 0.357 CB 1.320 15 residues pruned to eliminate duplicates Z: 11 14.892 1.982 0.133 0.684 1.000 0.800 N 1.770 11 residues pruned to eliminate duplicates Z: 14 21.690 2.373 0.557 0.751 0.846 0.538 CB 1.538 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 12.531 2.161 0.065 0.685 1.000 0.875 CA 1.625 10 residues pruned to eliminate duplicates Z: 6 4.601 2.156 0.209 0.238 0.800 0.400 CA 1.336 6 residues pruned to eliminate duplicates Z: 10 9.017 2.159 0.131 0.606 0.667 0.556 CB 1.669 10 residues pruned to eliminate duplicates Z: 13 25.711 2.510 0.674 0.823 0.833 0.667 CA 1.602 13 residues pruned to eliminate duplicates Z: 12 33.485 2.632 0.936 0.825 0.909 0.636 CA 1.645 12 residues pruned to eliminate duplicates Z: 16 25.523 2.258 0.930 0.710 0.867 0.467 CB 1.442 16 residues pruned to eliminate duplicates Z: 13 30.346 2.524 0.913 0.800 0.833 0.667 CB 1.674 13 residues pruned to eliminate duplicates Z: 15 33.222 2.306 1.003 0.823 0.929 0.643 CB 1.565 15 residues pruned to eliminate duplicates Z: 14 28.163 2.456 0.802 0.799 0.846 0.615 CB 1.606 14 residues pruned to eliminate duplicates Z: 12 36.816 2.625 1.031 0.827 0.909 0.545 CA 1.725 12 residues pruned to eliminate duplicates Z: 16 24.619 2.301 1.054 0.632 0.867 0.400 CA 1.371 16 residues pruned to eliminate duplicates Z: 15 24.158 2.312 0.809 0.696 0.857 0.714 CA 1.506 15 residues pruned to eliminate duplicates Z: 14 38.275 2.468 1.082 0.895 0.846 0.538 CB 1.750 12 residues pruned to eliminate duplicates Z: 10 6.380 1.564 0.317 0.562 0.778 0.444 O 1.250 10 residues pruned to eliminate duplicates Z: 15 19.366 2.319 0.336 0.583 0.857 0.571 CB 1.801 15 residues pruned to eliminate duplicates Z: 19 18.005 2.167 0.330 0.560 0.833 0.556 CB 1.667 22 residues pruned to eliminate duplicates Z: 6 5.392 1.523 0.563 0.441 1.000 0.600 CA 1.077 6 residues pruned to eliminate duplicates Z: 9 8.505 1.979 0.453 0.401 0.750 0.500 CB 1.547 9 residues pruned to eliminate duplicates Z: 15 15.722 2.021 0.446 0.626 0.857 0.357 CB 1.489 15 residues pruned to eliminate duplicates Z: 16 21.006 2.176 0.518 0.776 0.933 0.600 CA 1.379 16 residues pruned to eliminate duplicates Z: 15 16.719 2.164 0.293 0.643 0.929 0.500 CA 1.505 15 residues pruned to eliminate duplicates Z: 14 19.690 2.236 0.271 0.762 1.000 0.385 CB 1.522 14 residues pruned to eliminate duplicates Z: 18 15.514 2.085 0.334 0.612 0.824 0.588 CB 1.477 18 residues pruned to eliminate duplicates Z: 18 18.073 2.167 0.273 0.614 0.941 0.353 CB 1.516 18 residues pruned to eliminate duplicates Z: 12 25.102 2.436 0.477 0.787 1.000 0.636 CA 1.634 12 residues pruned to eliminate duplicates Z: 14 20.554 2.230 0.502 0.737 0.846 0.385 CA 1.627 14 residues pruned to eliminate duplicates Z: 13 22.152 2.312 0.644 0.696 0.833 0.250 CB 1.688 13 residues pruned to eliminate duplicates Z: 17 16.613 2.125 0.583 0.666 0.750 0.312 CA 1.412 17 residues pruned to eliminate duplicates Z: 8 6.266 1.862 0.221 0.466 0.857 0.429 CB 1.259 9 residues pruned to eliminate duplicates Z: 6 5.693 1.731 0.322 0.465 1.000 0.800 CA 1.152 6 residues pruned to eliminate duplicates Z: 7 11.129 2.224 0.277 0.635 1.000 0.667 CB 1.410 6 residues pruned to eliminate duplicates Z: 6 2.590 1.646 0.229 0.296 0.600 0.400 CA 1.199 6 residues pruned to eliminate duplicates Z: 12 14.719 2.015 0.232 0.698 0.909 0.909 N 1.642 12 residues pruned to eliminate duplicates Z: 12 14.749 2.064 0.246 0.687 0.909 0.727 CB 1.604 12 residues pruned to eliminate duplicates 85 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 20 D: 9 E: 7 F: 15 G: 19 CC for partial structure against native data = 9.70 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.685, Connect. = 0.714 for dens.mod. cycle 1 = 0.300, Contrast = 0.726, Connect. = 0.722 for dens.mod. cycle 2 = 0.300, Contrast = 0.801, Connect. = 0.753 for dens.mod. cycle 3 = 0.300, Contrast = 0.805, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.800, Connect. = 0.760 for dens.mod. cycle 5 = 0.300, Contrast = 0.794, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.787, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.781, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.775, Connect. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 0.770, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1524 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 172 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 14.485 2.425 0.220 0.429 1.000 0.500 CA 1.863 B: 10 11.091 2.217 0.272 0.331 0.889 0.556 CA 1.774 10 residues pruned to eliminate duplicates C: 18 33.208 2.490 0.492 0.836 1.000 0.882 CA 1.623 D: 11 10.032 2.246 0.345 0.399 0.900 0.400 CA 1.298 E: 8 15.160 2.474 0.433 0.415 0.857 0.429 CB 2.060 8 residues pruned to eliminate duplicates F: 21 26.521 2.419 0.537 0.806 0.750 0.350 CB 1.627 19 residues pruned to eliminate duplicates G: 17 29.469 2.207 0.799 0.900 0.938 0.812 CA 1.414 H: 9 15.046 2.471 0.249 0.453 0.875 0.500 CA 2.068 9 residues pruned to eliminate duplicates I: 12 17.870 2.226 0.384 0.600 0.909 0.727 CB 1.748 11 residues pruned to eliminate duplicates J: 12 16.739 2.106 0.214 0.601 1.000 0.727 CB 1.792 K: 13 11.081 2.101 0.028 0.540 0.917 0.583 CB 1.553 12 residues pruned to eliminate duplicates L: 15 25.356 2.348 0.591 0.852 0.929 0.643 CB 1.445 15 residues pruned to eliminate duplicates M: 8 12.249 2.157 0.355 0.555 0.857 0.857 CA 1.751 8 residues pruned to eliminate duplicates N: 16 28.506 2.335 0.534 0.860 0.933 0.733 CB 1.618 16 residues pruned to eliminate duplicates O: 6 3.915 1.504 0.077 0.478 1.000 0.800 CA 1.105 P: 14 34.086 2.430 0.618 0.904 1.000 0.923 CA 1.712 14 residues pruned to eliminate duplicates Q: 12 13.850 2.098 0.191 0.592 1.000 0.818 CB 1.530 13 residues pruned to eliminate duplicates R: 8 7.282 2.296 -0.049 0.540 0.714 0.429 CA 1.697 S: 18 25.052 2.334 0.493 0.869 0.882 0.588 CA 1.443 16 residues pruned to eliminate duplicates T: 21 28.146 2.301 0.327 0.887 1.000 0.750 CA 1.486 21 residues pruned to eliminate duplicates U: 23 26.938 2.202 0.353 0.847 0.955 0.545 CB 1.499 23 residues pruned to eliminate duplicates V: 11 10.942 2.053 -0.011 0.448 1.000 0.600 N 1.798 11 residues pruned to eliminate duplicates W: 16 26.490 2.368 0.561 0.846 0.867 0.600 CA 1.586 16 residues pruned to eliminate duplicates X: 12 6.944 1.835 0.036 0.462 0.909 0.364 CB 1.259 8 residues pruned to eliminate duplicates Y: 21 31.402 2.416 0.470 0.839 0.900 0.400 CA 1.641 21 residues pruned to eliminate duplicates Z: 17 22.469 2.149 0.682 0.875 0.938 0.812 CA 1.206 17 residues pruned to eliminate duplicates Z: 16 37.827 2.404 0.902 0.865 0.933 0.733 CB 1.676 16 residues pruned to eliminate duplicates Z: 12 14.460 2.158 0.304 0.592 0.909 0.727 CB 1.560 12 residues pruned to eliminate duplicates Z: 7 16.546 2.515 0.162 0.765 1.000 0.833 CA 1.827 11 residues pruned to eliminate duplicates Z: 11 23.076 2.325 0.567 0.682 1.000 0.700 CB 1.694 12 residues pruned to eliminate duplicates Z: 21 27.802 2.198 0.732 0.839 0.800 0.300 CA 1.525 21 residues pruned to eliminate duplicates Z: 12 11.835 2.165 0.255 0.585 0.818 0.727 CA 1.479 12 residues pruned to eliminate duplicates Z: 8 6.816 1.916 0.194 0.518 0.857 0.571 CB 1.291 Z: 19 26.166 2.236 0.464 0.859 0.889 0.500 CA 1.560 19 residues pruned to eliminate duplicates Z: 8 6.988 2.076 0.245 0.486 0.857 0.429 CA 1.209 7 residues pruned to eliminate duplicates Z: 19 38.508 2.266 0.895 0.870 1.000 0.778 CA 1.543 22 residues pruned to eliminate duplicates Z: 9 4.725 1.896 0.256 0.479 0.750 0.375 CB 0.956 8 residues pruned to eliminate duplicates Z: 19 18.470 2.310 0.249 0.506 0.889 0.611 CA 1.688 14 residues pruned to eliminate duplicates Z: 18 24.582 2.278 0.443 0.859 1.000 0.824 CA 1.335 18 residues pruned to eliminate duplicates Z: 12 17.418 2.161 0.520 0.623 0.909 0.727 CB 1.566 12 residues pruned to eliminate duplicates Z: 8 2.178 1.603 0.448 0.470 0.714 0.571 CB 0.512 Z: 7 3.917 1.762 0.048 0.400 0.833 0.500 CB 1.154 Z: 8 4.568 1.871 -0.021 0.468 0.857 0.571 CB 1.137 8 residues pruned to eliminate duplicates Z: 17 18.983 2.138 0.386 0.858 1.000 0.875 CA 1.179 17 residues pruned to eliminate duplicates Z: 9 14.034 2.329 0.651 0.402 0.875 0.500 CA 1.636 10 residues pruned to eliminate duplicates Z: 16 33.471 2.396 0.618 0.891 1.000 0.733 CB 1.602 16 residues pruned to eliminate duplicates Z: 9 15.830 2.347 0.529 0.499 0.875 0.750 CA 1.784 9 residues pruned to eliminate duplicates Z: 21 22.015 1.956 0.674 0.817 0.950 0.850 CA 1.202 17 residues pruned to eliminate duplicates Z: 9 10.787 2.056 0.116 0.657 1.000 0.750 CB 1.436 Z: 15 37.936 2.545 0.831 0.889 0.929 0.643 CA 1.687 20 residues pruned to eliminate duplicates Z: 13 22.278 2.582 0.596 0.879 0.750 0.417 CA 1.508 13 residues pruned to eliminate duplicates Z: 14 38.380 2.438 1.000 0.918 0.923 0.692 CA 1.667 14 residues pruned to eliminate duplicates Z: 22 27.257 2.279 0.388 0.817 1.000 0.714 CA 1.428 22 residues pruned to eliminate duplicates Z: 7 9.172 2.404 0.143 0.515 0.833 0.833 CA 1.611 7 residues pruned to eliminate duplicates Z: 9 14.099 2.126 0.329 0.673 1.000 0.750 CB 1.504 8 residues pruned to eliminate duplicates Z: 9 17.713 2.399 0.613 0.433 0.875 0.500 CB 1.984 9 residues pruned to eliminate duplicates Z: 16 23.907 2.376 0.642 0.874 0.733 0.400 CB 1.570 16 residues pruned to eliminate duplicates Z: 12 10.591 2.009 0.234 0.469 0.818 0.636 CA 1.624 12 residues pruned to eliminate duplicates Z: 15 22.620 2.371 0.681 0.761 0.786 0.143 CA 1.531 13 residues pruned to eliminate duplicates Z: 10 14.266 2.251 0.452 0.563 0.889 0.667 CA 1.541 11 residues pruned to eliminate duplicates Z: 21 18.519 2.236 0.344 0.528 0.800 0.550 CA 1.675 20 residues pruned to eliminate duplicates Z: 11 17.607 2.339 0.361 0.645 0.900 0.700 CB 1.697 11 residues pruned to eliminate duplicates Z: 7 16.247 2.483 0.435 0.517 1.000 0.500 CA 1.830 7 residues pruned to eliminate duplicates Z: 16 20.889 2.138 0.639 0.805 0.800 0.733 CB 1.474 14 residues pruned to eliminate duplicates Z: 12 23.942 2.307 0.654 0.867 1.000 0.455 CB 1.384 12 residues pruned to eliminate duplicates Z: 8 17.419 2.512 0.303 0.468 1.000 0.714 C 2.078 9 residues pruned to eliminate duplicates Z: 8 5.211 1.904 -0.227 0.581 0.857 0.714 C 1.443 Z: 9 8.612 1.982 0.022 0.571 1.000 0.625 CA 1.402 9 residues pruned to eliminate duplicates Z: 6 10.217 1.871 0.403 0.766 1.000 0.800 O 1.376 Z: 10 12.360 2.000 0.448 0.603 1.000 0.778 CA 1.290 10 residues pruned to eliminate duplicates Z: 10 12.485 2.252 0.012 0.683 0.889 0.889 CB 1.736 10 residues pruned to eliminate duplicates Z: 7 12.860 2.604 -0.150 0.773 1.000 0.833 N 1.863 8 residues pruned to eliminate duplicates Z: 16 20.154 2.180 0.523 0.858 1.000 0.733 CA 1.154 16 residues pruned to eliminate duplicates Z: 8 2.758 1.788 -0.184 0.382 0.571 0.429 C 1.418 8 residues pruned to eliminate duplicates Z: 10 21.694 2.299 0.418 0.806 1.000 0.778 CB 1.699 11 residues pruned to eliminate duplicates Z: 18 20.088 2.246 0.385 0.843 0.824 0.412 CA 1.417 18 residues pruned to eliminate duplicates Z: 6 10.981 2.491 0.005 0.792 1.000 0.600 CA 1.518 6 residues pruned to eliminate duplicates Z: 21 22.462 2.307 0.345 0.536 0.850 0.650 CA 1.838 20 residues pruned to eliminate duplicates Z: 9 8.803 2.386 -0.006 0.378 0.750 0.500 CA 1.992 9 residues pruned to eliminate duplicates Z: 20 24.139 2.434 0.445 0.512 0.842 0.526 CA 1.848 22 residues pruned to eliminate duplicates Z: 6 4.396 1.723 -0.009 0.693 0.800 0.800 CB 1.207 Z: 17 30.161 2.172 1.095 0.876 0.812 0.625 CA 1.482 18 residues pruned to eliminate duplicates Z: 6 2.258 1.836 0.526 0.100 0.600 0.600 CA 1.002 6 1.537 1.360 0.055 0.445 0.800 0.600 CB 0.634 ? Z: 17 26.305 2.297 0.509 0.871 0.938 0.750 CA 1.476 17 residues pruned to eliminate duplicates Z: 9 7.783 1.855 0.180 0.604 0.875 0.625 CA 1.301 9 residues pruned to eliminate duplicates Z: 8 4.721 2.008 -0.051 0.479 0.857 0.857 CB 1.116 14 residues pruned to eliminate duplicates Z: 17 25.926 2.217 0.501 0.847 1.000 0.812 CA 1.446 17 residues pruned to eliminate duplicates Z: 17 11.646 2.075 0.136 0.463 0.688 0.562 N 1.867 17 residues pruned to eliminate duplicates Z: 13 6.234 1.743 0.182 0.447 0.750 0.417 N 1.230 7 residues pruned to eliminate duplicates Z: 9 12.337 2.357 0.295 0.321 0.875 0.375 CA 1.988 9 residues pruned to eliminate duplicates Z: 21 17.834 2.207 0.057 0.808 0.950 0.800 CB 1.375 21 residues pruned to eliminate duplicates Z: 13 18.148 2.422 0.446 0.508 0.750 0.750 CB 1.979 13 residues pruned to eliminate duplicates Z: 17 27.937 2.264 0.505 0.813 0.938 0.812 CA 1.664 17 residues pruned to eliminate duplicates Z: 7 11.738 2.304 0.417 0.600 0.833 0.833 CA 1.602 7 residues pruned to eliminate duplicates Z: 13 17.772 2.174 0.449 0.852 0.917 0.833 CA 1.315 13 residues pruned to eliminate duplicates Z: 20 20.586 2.097 0.645 0.699 0.895 0.526 CA 1.277 20 residues pruned to eliminate duplicates Z: 12 6.668 1.689 0.402 0.394 0.727 0.273 CA 1.305 12 residues pruned to eliminate duplicates Z: 6 21.696 2.532 0.494 0.783 1.000 1.000 CA 1.999 8 residues pruned to eliminate duplicates Z: 6 8.197 2.116 -0.073 0.633 1.000 0.800 CB 1.650 7 residues pruned to eliminate duplicates Z: 19 23.303 2.177 0.477 0.855 0.944 0.611 CA 1.334 19 residues pruned to eliminate duplicates Z: 12 14.687 2.070 0.222 0.661 1.000 0.818 CB 1.508 12 residues pruned to eliminate duplicates Z: 17 26.696 2.316 0.788 0.896 0.875 0.312 CA 1.319 17 residues pruned to eliminate duplicates Z: 8 5.994 1.655 0.404 0.463 0.857 0.429 CB 1.181 8 residues pruned to eliminate duplicates Z: 8 4.951 1.731 0.181 0.342 0.857 0.571 N 1.268 8 residues pruned to eliminate duplicates Z: 20 23.739 2.398 0.347 0.587 0.842 0.579 CA 1.842 20 residues pruned to eliminate duplicates Z: 9 16.907 2.313 0.349 0.502 1.000 0.625 N 1.913 9 residues pruned to eliminate duplicates Z: 9 15.135 2.314 0.378 0.468 0.875 0.625 N 1.982 9 residues pruned to eliminate duplicates Z: 11 12.199 2.027 0.329 0.592 0.900 0.700 CB 1.456 11 residues pruned to eliminate duplicates Z: 8 3.094 1.821 0.179 0.345 0.857 0.714 CB 0.753 Using tripeptides from previous cycle as seeds Z: 9 10.914 2.369 0.271 0.383 0.750 0.625 CA 1.934 8 residues pruned to eliminate duplicates Z: 6 3.342 1.743 0.536 0.336 0.600 0.400 N 1.113 6 residues pruned to eliminate duplicates Z: 10 12.976 2.306 0.389 0.390 0.778 0.444 CA 1.951 10 residues pruned to eliminate duplicates Z: 9 17.674 2.482 0.520 0.418 0.875 0.500 N 2.062 10 residues pruned to eliminate duplicates Z: 23 33.093 2.282 0.441 0.851 1.000 0.682 CA 1.588 23 residues pruned to eliminate duplicates Z: 24 23.026 2.254 0.266 0.778 0.957 0.478 CA 1.376 24 residues pruned to eliminate duplicates Z: 22 28.385 2.357 0.455 0.816 0.952 0.524 CA 1.441 22 residues pruned to eliminate duplicates Z: 22 34.001 2.326 0.682 0.813 1.000 0.524 CA 1.445 22 residues pruned to eliminate duplicates Z: 18 26.017 2.338 0.538 0.863 1.000 0.765 CA 1.288 18 residues pruned to eliminate duplicates Z: 17 26.415 2.446 0.409 0.879 1.000 0.500 CA 1.390 18 residues pruned to eliminate duplicates Z: 23 29.384 2.264 0.604 0.825 0.909 0.591 CA 1.432 22 residues pruned to eliminate duplicates Z: 18 36.653 2.419 0.715 0.902 1.000 0.588 CA 1.529 22 residues pruned to eliminate duplicates Z: 20 37.686 2.462 0.696 0.846 0.947 0.526 CA 1.624 18 residues pruned to eliminate duplicates Z: 19 34.432 2.319 0.719 0.854 1.000 0.500 CB 1.504 19 residues pruned to eliminate duplicates Z: 17 34.829 2.481 0.752 0.869 0.875 0.250 CB 1.673 17 residues pruned to eliminate duplicates Z: 23 32.357 2.284 0.725 0.790 0.909 0.364 CA 1.494 21 residues pruned to eliminate duplicates Z: 13 24.696 2.441 0.586 0.768 0.917 0.667 CA 1.584 13 residues pruned to eliminate duplicates Z: 23 32.309 2.293 0.693 0.830 0.864 0.273 CB 1.544 23 residues pruned to eliminate duplicates Z: 22 33.549 2.286 0.728 0.855 0.952 0.333 CB 1.436 22 residues pruned to eliminate duplicates Z: 22 41.011 2.333 0.930 0.861 0.905 0.190 CA 1.614 22 residues pruned to eliminate duplicates Z: 22 32.175 2.305 0.559 0.793 0.952 0.143 CB 1.587 22 residues pruned to eliminate duplicates Z: 10 20.099 2.360 0.264 0.725 1.000 0.889 CB 1.833 12 residues pruned to eliminate duplicates Z: 6 3.651 1.824 0.098 0.313 0.800 0.600 CA 1.255 6 residues pruned to eliminate duplicates Z: 12 15.974 2.115 0.136 0.632 1.000 0.727 CB 1.771 12 residues pruned to eliminate duplicates Z: 12 13.995 2.143 0.261 0.585 0.909 0.818 CA 1.583 12 residues pruned to eliminate duplicates Z: 11 13.430 2.215 0.152 0.605 0.900 0.800 CA 1.674 11 residues pruned to eliminate duplicates Z: 12 12.135 2.133 0.272 0.605 0.818 0.636 CB 1.491 12 residues pruned to eliminate duplicates Z: 11 7.995 2.073 0.321 0.436 0.800 0.400 CA 1.233 11 residues pruned to eliminate duplicates Z: 8 8.542 2.355 -0.068 0.578 0.857 0.857 CA 1.593 8 residues pruned to eliminate duplicates Z: 8 15.773 2.343 0.386 0.626 1.000 0.857 CA 1.630 8 residues pruned to eliminate duplicates Z: 6 4.316 1.931 0.595 0.434 0.600 0.600 CA 1.117 6 residues pruned to eliminate duplicates Z: 9 10.120 2.221 0.110 0.537 0.875 0.750 CA 1.599 9 residues pruned to eliminate duplicates Z: 24 27.297 2.279 0.547 0.583 0.957 0.478 CA 1.559 24 residues pruned to eliminate duplicates Z: 17 30.566 2.374 0.790 0.792 1.000 0.750 CA 1.392 17 residues pruned to eliminate duplicates Z: 15 25.707 2.397 0.550 0.791 0.929 0.571 CA 1.542 15 residues pruned to eliminate duplicates Z: 13 31.333 2.565 0.672 0.862 0.917 0.583 CB 1.690 13 residues pruned to eliminate duplicates Z: 16 24.924 2.311 0.557 0.800 0.933 0.600 CA 1.474 16 residues pruned to eliminate duplicates Z: 16 31.704 2.459 0.730 0.810 0.933 0.533 CA 1.574 16 residues pruned to eliminate duplicates Z: 15 24.111 2.419 0.799 0.814 0.786 0.571 CA 1.434 15 residues pruned to eliminate duplicates Z: 15 25.093 2.412 0.797 0.751 0.857 0.643 CA 1.443 15 residues pruned to eliminate duplicates Z: 14 34.608 2.555 0.782 0.873 0.923 0.615 CB 1.663 14 residues pruned to eliminate duplicates Z: 16 30.582 2.445 0.886 0.821 0.800 0.667 CA 1.621 16 residues pruned to eliminate duplicates Z: 16 33.426 2.473 0.849 0.829 0.867 0.400 CB 1.638 16 residues pruned to eliminate duplicates Z: 20 22.786 2.176 0.801 0.649 0.842 0.263 CA 1.379 20 residues pruned to eliminate duplicates Z: 15 38.239 2.530 0.981 0.878 0.929 0.643 CA 1.594 15 residues pruned to eliminate duplicates Z: 11 18.548 2.387 0.239 0.561 1.000 0.800 CB 1.869 11 residues pruned to eliminate duplicates Z: 11 17.144 2.382 0.414 0.608 0.900 0.700 CB 1.614 11 residues pruned to eliminate duplicates Z: 11 18.842 2.400 0.427 0.580 0.900 0.800 CB 1.790 11 residues pruned to eliminate duplicates Z: 11 16.757 2.404 0.519 0.434 0.900 0.600 CA 1.726 11 residues pruned to eliminate duplicates Z: 11 24.268 2.395 0.501 0.634 1.000 0.800 CB 1.882 18 residues pruned to eliminate duplicates 91 residues left after pruning, divided into chains as follows: A: 15 B: 8 C: 6 D: 23 E: 10 F: 8 G: 21 CC for partial structure against native data = 10.47 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.704, Connect. = 0.719 for dens.mod. cycle 1 = 0.300, Contrast = 0.735, Connect. = 0.722 for dens.mod. cycle 2 = 0.300, Contrast = 0.821, Connect. = 0.754 for dens.mod. cycle 3 = 0.300, Contrast = 0.822, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.815, Connect. = 0.761 for dens.mod. cycle 5 = 0.300, Contrast = 0.807, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.799, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.792, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.786, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.781, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1555 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 178 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 18.641 2.265 0.305 0.500 0.889 0.556 CA 1.673 B: 15 35.934 2.535 0.736 0.935 1.000 1.000 CA 1.521 C: 18 23.305 2.313 0.305 0.904 0.941 0.941 CA 1.417 18 residues pruned to eliminate duplicates D: 11 12.319 2.311 0.377 0.374 0.900 0.500 CA 1.556 11 residues pruned to eliminate duplicates E: 8 11.434 2.188 0.468 0.543 0.714 0.714 CB 1.807 F: 7 16.935 2.515 0.472 0.525 1.000 0.667 CA 1.822 8 residues pruned to eliminate duplicates G: 15 20.662 2.178 0.471 0.532 0.929 0.571 CB 1.799 15 residues pruned to eliminate duplicates H: 15 25.719 2.536 0.429 0.898 0.929 0.786 CA 1.461 15 residues pruned to eliminate duplicates I: 8 12.557 2.258 0.325 0.517 0.857 0.714 CA 1.820 8 residues pruned to eliminate duplicates J: 16 29.590 2.352 0.581 0.860 1.000 0.667 CA 1.511 K: 16 18.804 2.274 0.311 0.906 0.933 0.800 CA 1.241 16 residues pruned to eliminate duplicates L: 27 13.331 1.878 0.221 0.473 0.846 0.500 CB 1.385 27 residues pruned to eliminate duplicates M: 23 32.386 2.404 0.363 0.890 1.000 0.818 CA 1.516 15 residues pruned to eliminate duplicates N: 13 12.832 2.063 0.191 0.481 1.000 0.667 CB 1.538 O: 14 16.545 2.211 0.623 0.719 0.846 0.308 CB 1.239 14 residues pruned to eliminate duplicates P: 12 17.927 2.399 0.394 0.529 0.909 0.636 CB 1.728 12 residues pruned to eliminate duplicates Q: 9 7.394 2.192 0.112 0.620 0.875 0.625 CA 1.094 R: 11 21.130 2.360 0.328 0.644 1.000 0.800 CA 1.863 12 residues pruned to eliminate duplicates S: 24 24.069 2.217 0.282 0.901 0.957 0.826 CA 1.318 23 residues pruned to eliminate duplicates T: 18 28.275 2.304 0.697 0.906 1.000 0.824 CA 1.247 18 residues pruned to eliminate duplicates U: 8 11.395 2.329 0.305 0.443 0.857 0.714 CA 1.753 8 residues pruned to eliminate duplicates V: 11 15.940 2.306 0.215 0.610 0.900 0.900 CB 1.801 13 residues pruned to eliminate duplicates W: 14 22.752 2.284 0.464 0.915 1.000 0.846 CA 1.334 14 residues pruned to eliminate duplicates X: 13 14.675 2.121 0.235 0.501 1.000 0.750 CA 1.614 13 residues pruned to eliminate duplicates Y: 13 10.651 2.083 0.277 0.501 0.750 0.583 CA 1.541 13 residues pruned to eliminate duplicates Z: 22 17.492 2.260 0.061 0.439 0.952 0.476 CA 1.781 19 residues pruned to eliminate duplicates Z: 16 25.819 2.352 0.523 0.880 0.933 0.533 CA 1.445 16 residues pruned to eliminate duplicates Z: 19 36.273 2.409 0.681 0.888 0.944 0.556 CA 1.610 24 residues pruned to eliminate duplicates Z: 7 5.510 1.971 -0.127 0.548 1.000 0.500 CB 1.247 Z: 13 15.184 2.162 0.237 0.534 1.000 0.667 CB 1.585 12 residues pruned to eliminate duplicates Z: 16 24.744 2.230 0.552 0.872 1.000 0.800 CA 1.346 16 residues pruned to eliminate duplicates Z: 15 7.988 1.877 0.111 0.321 0.929 0.357 CB 1.344 9 residues pruned to eliminate duplicates Z: 22 18.361 2.352 0.279 0.487 0.810 0.476 CA 1.668 22 residues pruned to eliminate duplicates Z: 22 17.831 2.333 0.298 0.492 0.762 0.381 CA 1.700 22 residues pruned to eliminate duplicates Z: 10 6.382 1.963 0.186 0.454 0.778 0.444 N 1.231 Z: 20 18.423 2.200 0.383 0.488 0.842 0.526 CB 1.669 20 residues pruned to eliminate duplicates Z: 12 12.483 2.213 0.153 0.582 0.909 0.727 CB 1.501 12 residues pruned to eliminate duplicates Z: 6 6.106 2.027 0.296 0.646 0.800 0.600 N 1.134 Z: 22 21.573 2.324 0.416 0.482 0.810 0.476 CA 1.798 22 residues pruned to eliminate duplicates Z: 8 10.829 2.348 0.065 0.545 1.000 0.571 CA 1.565 9 residues pruned to eliminate duplicates Z: 18 15.867 2.344 0.162 0.443 0.824 0.588 CA 1.819 18 residues pruned to eliminate duplicates Z: 17 17.788 2.235 0.069 0.846 1.000 0.812 CA 1.383 17 residues pruned to eliminate duplicates Z: 10 8.145 2.017 0.153 0.463 0.889 0.444 CA 1.363 9 residues pruned to eliminate duplicates Z: 23 32.773 2.378 0.622 0.823 0.864 0.409 CA 1.585 19 residues pruned to eliminate duplicates Z: 19 17.929 2.053 0.508 0.790 0.889 0.611 CA 1.191 17 residues pruned to eliminate duplicates Z: 17 16.476 2.094 0.416 0.550 0.812 0.562 CB 1.627 16 residues pruned to eliminate duplicates Z: 16 21.807 2.415 0.348 0.867 1.000 0.800 CA 1.265 16 residues pruned to eliminate duplicates Z: 16 25.421 2.344 0.615 0.846 1.000 0.667 CA 1.288 16 residues pruned to eliminate duplicates Z: 8 9.888 2.176 0.179 0.562 1.000 0.714 N 1.372 10 residues pruned to eliminate duplicates Z: 20 31.326 2.329 0.500 0.876 1.000 0.526 CA 1.496 20 residues pruned to eliminate duplicates Z: 18 26.203 2.365 0.666 0.897 0.941 0.647 CA 1.226 18 residues pruned to eliminate duplicates Z: 18 33.379 2.381 0.836 0.822 0.882 0.588 CA 1.588 18 residues pruned to eliminate duplicates Z: 17 38.062 2.374 1.033 0.909 0.938 0.562 CB 1.492 22 residues pruned to eliminate duplicates Z: 6 6.284 1.969 -0.193 0.762 1.000 0.800 CA 1.402 Z: 8 6.032 2.030 -0.100 0.631 0.857 0.429 CB 1.287 6 residues pruned to eliminate duplicates Z: 14 23.684 2.086 0.769 0.714 0.923 0.385 N 1.589 14 residues pruned to eliminate duplicates Z: 9 12.062 2.223 0.203 0.622 1.000 0.750 CA 1.422 15 residues pruned to eliminate duplicates Z: 13 15.458 2.048 0.585 0.721 0.833 0.417 CA 1.351 7 residues pruned to eliminate duplicates Z: 6 5.824 1.781 0.795 0.505 0.800 0.600 CB 1.014 6 residues pruned to eliminate duplicates Z: 17 23.724 2.201 0.335 0.869 1.000 0.812 CA 1.474 17 residues pruned to eliminate duplicates Z: 13 21.262 2.586 0.270 0.891 0.917 0.750 CA 1.465 13 residues pruned to eliminate duplicates Z: 19 29.608 2.345 0.461 0.893 1.000 0.611 CA 1.463 19 residues pruned to eliminate duplicates Z: 6 4.000 1.938 -0.276 0.508 0.800 0.400 N 1.581 6 residues pruned to eliminate duplicates Z: 21 22.452 2.343 0.224 0.518 0.950 0.450 CA 1.810 21 residues pruned to eliminate duplicates Z: 16 22.997 2.216 0.685 0.802 0.867 0.533 CB 1.409 16 residues pruned to eliminate duplicates Z: 16 18.700 2.317 0.318 0.868 0.933 0.533 CA 1.239 15 residues pruned to eliminate duplicates Z: 11 7.517 2.028 0.068 0.422 0.800 0.500 N 1.488 12 residues pruned to eliminate duplicates Z: 9 6.698 2.180 -0.042 0.479 0.875 0.500 CA 1.324 9 residues pruned to eliminate duplicates Z: 17 32.673 2.415 0.965 0.873 0.875 0.438 CB 1.433 17 residues pruned to eliminate duplicates Z: 9 5.462 2.129 -0.066 0.481 0.875 0.500 CA 1.132 9 residues pruned to eliminate duplicates Z: 15 8.635 1.801 0.526 0.451 0.714 0.429 CA 1.236 10 residues pruned to eliminate duplicates Z: 12 11.513 2.135 0.202 0.528 0.909 0.727 CA 1.447 12 residues pruned to eliminate duplicates Z: 12 18.131 2.129 0.461 0.609 1.000 0.818 CB 1.584 12 residues pruned to eliminate duplicates Z: 10 19.449 2.455 0.341 0.681 0.889 0.556 CB 1.876 10 residues pruned to eliminate duplicates Z: 8 10.166 2.157 0.079 0.714 0.857 0.714 N 1.587 8 residues pruned to eliminate duplicates Z: 11 4.648 1.955 -0.138 0.532 0.900 0.800 CB 0.939 11 residues pruned to eliminate duplicates Z: 23 27.386 2.384 0.608 0.809 0.773 0.091 CB 1.506 23 residues pruned to eliminate duplicates Z: 6 6.307 1.892 -0.217 0.856 1.000 0.800 CB 1.403 Z: 16 20.461 2.332 0.356 0.541 0.867 0.600 CB 1.853 18 residues pruned to eliminate duplicates Z: 16 19.764 2.303 0.550 0.832 0.800 0.533 CA 1.341 16 residues pruned to eliminate duplicates Z: 9 12.708 2.181 0.200 0.646 1.000 0.625 CA 1.498 9 residues pruned to eliminate duplicates Z: 13 20.059 2.242 0.468 0.547 1.000 0.667 CA 1.680 11 residues pruned to eliminate duplicates Z: 16 19.511 2.310 0.369 0.898 1.000 0.733 CA 1.140 16 residues pruned to eliminate duplicates Z: 9 9.558 2.250 -0.197 0.570 1.000 0.625 CB 1.748 9 residues pruned to eliminate duplicates Z: 17 25.543 2.384 0.299 0.853 1.000 0.938 CB 1.525 17 residues pruned to eliminate duplicates Z: 13 13.699 2.009 0.191 0.629 0.917 0.833 CB 1.597 13 residues pruned to eliminate duplicates Z: 10 4.592 1.857 0.182 0.404 0.778 0.667 CB 0.992 Z: 6 4.713 1.975 -0.290 0.663 1.000 0.600 CB 1.291 8 residues pruned to eliminate duplicates Z: 16 23.624 2.404 0.540 0.860 0.867 0.667 CA 1.397 16 residues pruned to eliminate duplicates Z: 10 5.053 1.651 0.061 0.433 0.889 0.333 CB 1.160 10 residues pruned to eliminate duplicates Z: 15 24.949 2.480 0.363 0.911 0.929 0.500 CA 1.505 16 residues pruned to eliminate duplicates Z: 14 30.173 2.384 0.889 0.922 0.846 0.538 CA 1.544 19 residues pruned to eliminate duplicates Z: 7 2.681 1.364 0.827 0.593 0.833 0.667 N 0.482 Z: 8 14.146 2.105 0.443 0.695 0.857 0.857 C 1.719 7 residues pruned to eliminate duplicates Z: 6 10.033 1.966 0.217 0.681 1.000 0.800 N 1.588 6 residues pruned to eliminate duplicates Z: 16 29.083 2.366 0.531 0.890 1.000 0.867 CA 1.491 15 residues pruned to eliminate duplicates Z: 10 8.870 1.984 0.295 0.422 1.000 0.556 CA 1.248 10 residues pruned to eliminate duplicates Z: 6 2.721 1.228 0.125 0.677 0.800 0.600 N 0.935 Z: 7 3.994 1.814 0.022 0.530 0.833 0.667 CB 1.024 Z: 7 9.098 1.966 0.396 0.584 0.833 0.667 N 1.498 7 residues pruned to eliminate duplicates Z: 12 7.763 1.883 0.212 0.388 0.909 0.455 CA 1.270 12 residues pruned to eliminate duplicates Z: 8 10.982 2.231 0.599 0.356 0.857 0.571 CA 1.587 8 residues pruned to eliminate duplicates Z: 9 5.678 1.861 -0.305 0.718 1.000 0.625 C 1.273 9 residues pruned to eliminate duplicates Z: 10 7.194 1.805 0.356 0.497 1.000 0.444 CB 0.983 10 residues pruned to eliminate duplicates Z: 17 21.549 2.121 0.362 0.883 1.000 0.875 CA 1.348 14 residues pruned to eliminate duplicates Z: 8 9.164 2.104 0.143 0.746 1.000 0.857 CA 1.156 8 residues pruned to eliminate duplicates Z: 20 22.908 2.178 0.928 0.755 0.842 0.263 CB 1.184 20 residues pruned to eliminate duplicates Z: 18 29.294 2.370 0.571 0.891 1.000 0.647 CA 1.372 18 residues pruned to eliminate duplicates Z: 12 9.350 1.870 0.250 0.607 0.909 0.727 CB 1.198 12 residues pruned to eliminate duplicates Z: 6 4.285 1.882 -0.156 0.640 0.800 0.600 N 1.323 6 residues pruned to eliminate duplicates Z: 15 17.064 2.378 0.296 0.801 1.000 0.857 CA 1.137 15 residues pruned to eliminate duplicates Z: 15 26.970 2.287 0.784 0.918 0.929 0.500 CA 1.341 15 residues pruned to eliminate duplicates 6 1.721 1.213 0.352 0.404 0.600 0.400 O 0.865 ? Z: 11 9.386 1.928 0.148 0.546 1.000 0.600 CA 1.283 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 17 21.459 2.253 0.340 0.894 1.000 0.688 CA 1.274 17 residues pruned to eliminate duplicates Z: 16 23.055 2.346 0.622 0.816 1.000 0.533 CA 1.189 16 residues pruned to eliminate duplicates Z: 15 20.268 2.357 0.374 0.890 0.857 0.429 CA 1.404 15 residues pruned to eliminate duplicates Z: 16 36.365 2.396 0.853 0.878 1.000 0.733 CA 1.535 17 residues pruned to eliminate duplicates Z: 15 24.765 2.330 0.512 0.895 1.000 0.714 CA 1.347 15 residues pruned to eliminate duplicates Z: 17 27.670 2.266 0.713 0.868 1.000 0.500 CA 1.302 17 residues pruned to eliminate duplicates Z: 16 23.573 2.439 0.480 0.805 0.867 0.600 CA 1.491 16 residues pruned to eliminate duplicates Z: 14 32.117 2.504 0.960 0.830 0.923 0.692 CA 1.478 14 residues pruned to eliminate duplicates Z: 17 28.044 2.350 0.790 0.760 0.938 0.625 CA 1.411 17 residues pruned to eliminate duplicates Z: 17 25.959 2.369 0.676 0.758 0.938 0.438 CA 1.386 17 residues pruned to eliminate duplicates Z: 16 20.951 2.404 0.834 0.784 0.800 0.467 CA 1.195 16 residues pruned to eliminate duplicates Z: 17 30.186 2.382 1.047 0.782 0.875 0.375 CA 1.379 17 residues pruned to eliminate duplicates Z: 18 21.821 2.233 0.589 0.721 0.941 0.529 CA 1.298 18 residues pruned to eliminate duplicates Z: 8 8.413 2.269 -0.001 0.524 0.857 0.571 CA 1.599 8 residues pruned to eliminate duplicates Z: 9 10.469 2.224 0.332 0.452 0.875 0.500 CB 1.500 9 residues pruned to eliminate duplicates Z: 9 6.590 2.292 0.008 0.490 0.750 0.500 CA 1.358 9 residues pruned to eliminate duplicates Z: 7 8.350 2.252 0.058 0.672 0.833 0.833 CA 1.465 7 residues pruned to eliminate duplicates Z: 7 6.588 2.232 -0.126 0.618 0.833 0.500 CB 1.480 7 residues pruned to eliminate duplicates Z: 8 7.330 2.080 0.171 0.515 1.000 0.571 CA 1.120 8 residues pruned to eliminate duplicates Z: 9 10.307 2.172 0.321 0.416 0.875 0.625 CA 1.585 9 residues pruned to eliminate duplicates Z: 9 7.665 2.103 0.009 0.406 1.000 0.500 N 1.410 9 residues pruned to eliminate duplicates Z: 9 9.039 2.145 0.090 0.374 1.000 0.625 N 1.564 9 residues pruned to eliminate duplicates Z: 9 10.671 2.105 0.187 0.499 0.875 0.625 CB 1.726 9 residues pruned to eliminate duplicates Z: 19 36.603 2.428 0.707 0.882 0.944 0.611 CA 1.594 19 residues pruned to eliminate duplicates Z: 23 35.355 2.475 0.363 0.879 1.000 0.773 CA 1.620 23 residues pruned to eliminate duplicates Z: 32 24.637 2.159 0.271 0.682 0.968 0.548 CA 1.410 32 residues pruned to eliminate duplicates Z: 19 29.473 2.363 0.555 0.855 1.000 0.500 CA 1.396 19 residues pruned to eliminate duplicates Z: 23 22.850 2.234 0.666 0.668 0.864 0.500 CB 1.298 23 residues pruned to eliminate duplicates Z: 24 32.510 2.407 0.460 0.843 1.000 0.696 CA 1.436 24 residues pruned to eliminate duplicates Z: 22 28.835 2.309 0.704 0.731 0.952 0.476 CA 1.364 22 residues pruned to eliminate duplicates Z: 19 28.279 2.469 0.625 0.827 0.944 0.667 CA 1.325 19 residues pruned to eliminate duplicates Z: 18 26.662 2.463 0.617 0.797 0.882 0.412 CA 1.419 18 residues pruned to eliminate duplicates Z: 20 29.079 2.381 0.709 0.806 0.895 0.632 CA 1.402 20 residues pruned to eliminate duplicates Z: 25 38.361 2.304 0.705 0.825 1.000 0.750 CB 1.504 25 residues pruned to eliminate duplicates Z: 17 37.344 2.607 0.836 0.894 0.938 0.500 CA 1.493 17 residues pruned to eliminate duplicates Z: 23 34.726 2.473 0.751 0.856 0.773 0.273 CA 1.632 23 residues pruned to eliminate duplicates Z: 24 27.907 2.331 0.597 0.801 0.783 0.217 CB 1.536 24 residues pruned to eliminate duplicates Z: 26 35.784 2.244 0.789 0.815 0.880 0.360 CB 1.540 26 residues pruned to eliminate duplicates Z: 24 37.541 2.401 0.744 0.803 0.913 0.348 CA 1.571 24 residues pruned to eliminate duplicates Z: 26 34.485 2.275 0.809 0.796 0.880 0.400 CB 1.469 26 residues pruned to eliminate duplicates Z: 24 37.503 2.393 0.746 0.790 0.957 0.217 CB 1.517 24 residues pruned to eliminate duplicates Z: 13 19.182 2.217 0.563 0.683 0.917 0.250 CA 1.474 13 residues pruned to eliminate duplicates Z: 25 32.084 2.332 0.580 0.806 0.875 0.125 CB 1.555 25 residues pruned to eliminate duplicates Z: 25 35.144 2.335 0.600 0.829 0.917 0.458 CA 1.577 25 residues pruned to eliminate duplicates Z: 11 16.194 2.323 0.282 0.706 0.900 0.800 CA 1.584 12 residues pruned to eliminate duplicates Z: 6 3.291 1.540 0.372 0.405 0.800 0.600 CA 0.962 6 residues pruned to eliminate duplicates Z: 11 20.327 2.350 0.333 0.642 1.000 0.800 CA 1.797 11 residues pruned to eliminate duplicates Z: 13 16.311 2.145 0.401 0.594 0.917 0.750 CA 1.562 13 residues pruned to eliminate duplicates Z: 12 20.012 2.252 0.374 0.616 1.000 0.727 CA 1.747 12 residues pruned to eliminate duplicates Z: 11 21.303 2.390 0.360 0.642 1.000 0.700 CB 1.814 11 residues pruned to eliminate duplicates Z: 8 15.245 2.504 0.203 0.612 1.000 0.714 N 1.721 9 residues pruned to eliminate duplicates Z: 6 2.850 1.850 -0.030 0.233 0.800 0.400 CB 1.211 6 residues pruned to eliminate duplicates Z: 11 17.751 2.401 0.644 0.440 1.000 0.600 CA 1.513 11 residues pruned to eliminate duplicates Z: 12 20.209 2.369 0.439 0.524 0.909 0.636 CA 1.920 12 residues pruned to eliminate duplicates Z: 23 16.582 2.283 0.207 0.478 0.818 0.455 CA 1.603 23 residues pruned to eliminate duplicates Z: 18 20.729 2.290 0.441 0.477 0.882 0.471 CA 1.769 18 residues pruned to eliminate duplicates Z: 12 18.283 2.351 0.456 0.526 0.909 0.727 CA 1.725 12 residues pruned to eliminate duplicates Z: 12 20.536 2.432 0.598 0.578 0.909 0.636 CB 1.626 12 residues pruned to eliminate duplicates Z: 21 22.834 2.344 0.437 0.530 0.850 0.500 CA 1.732 23 residues pruned to eliminate duplicates Z: 6 4.440 1.624 0.172 0.426 1.000 0.000 CA 1.127 6 residues pruned to eliminate duplicates Z: 11 11.157 2.204 0.244 0.454 0.800 0.300 CA 1.686 10 residues pruned to eliminate duplicates Z: 6 3.488 1.817 0.157 0.219 0.800 0.200 CB 1.290 5 residues pruned to eliminate duplicates 99 residues left after pruning, divided into chains as follows: A: 9 B: 32 C: 16 D: 10 E: 8 F: 24 CC for partial structure against native data = 11.49 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.679, Connect. = 0.720 for dens.mod. cycle 1 = 0.300, Contrast = 0.714, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.808, Connect. = 0.757 for dens.mod. cycle 3 = 0.300, Contrast = 0.811, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.806, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.800, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.793, Connect. = 0.767 for dens.mod. cycle 7 = 0.300, Contrast = 0.787, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.782, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.777, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1567 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 180 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 17.172 2.303 0.298 0.409 0.895 0.579 CA 1.620 B: 22 20.033 2.270 0.059 0.894 1.000 0.857 CA 1.305 C: 24 18.903 2.320 0.132 0.447 0.913 0.522 CA 1.737 19 residues pruned to eliminate duplicates D: 12 13.828 2.222 0.244 0.484 0.909 0.545 CA 1.685 E: 25 25.690 2.283 0.452 0.680 0.917 0.792 CA 1.462 14 residues pruned to eliminate duplicates F: 16 24.327 2.429 0.391 0.901 0.933 0.667 CA 1.421 G: 9 14.139 2.342 0.108 0.603 1.000 0.750 CA 1.747 H: 17 24.059 2.324 0.265 0.890 0.938 0.688 CA 1.570 17 residues pruned to eliminate duplicates I: 13 9.591 1.900 0.338 0.242 1.000 0.417 CA 1.467 13 residues pruned to eliminate duplicates J: 24 21.663 2.119 0.113 0.905 1.000 0.913 CA 1.364 23 residues pruned to eliminate duplicates K: 23 28.260 2.227 0.472 0.895 1.000 0.818 CA 1.318 24 residues pruned to eliminate duplicates L: 10 8.815 2.183 -0.012 0.536 0.889 0.556 CA 1.478 10 residues pruned to eliminate duplicates M: 16 12.302 2.264 0.048 0.468 0.800 0.733 CB 1.730 16 residues pruned to eliminate duplicates N: 23 35.208 2.429 0.493 0.763 0.955 0.864 CA 1.717 24 residues pruned to eliminate duplicates O: 32 25.363 2.200 0.398 0.627 0.871 0.774 CA 1.509 32 residues pruned to eliminate duplicates P: 13 11.298 2.257 0.024 0.530 0.750 0.667 CA 1.827 13 residues pruned to eliminate duplicates Q: 19 19.267 2.165 0.340 0.836 0.833 0.500 CA 1.406 17 residues pruned to eliminate duplicates R: 12 14.815 2.420 -0.004 0.922 1.000 0.818 CA 1.304 12 residues pruned to eliminate duplicates S: 20 18.622 2.350 0.295 0.498 0.842 0.526 CA 1.669 20 residues pruned to eliminate duplicates T: 18 19.705 2.255 0.704 0.753 0.647 0.412 CA 1.534 18 residues pruned to eliminate duplicates U: 18 20.337 2.116 0.336 0.815 0.941 0.824 CA 1.410 18 residues pruned to eliminate duplicates V: 17 19.942 2.277 0.310 0.525 0.875 0.688 CA 1.863 18 residues pruned to eliminate duplicates W: 9 15.255 2.219 0.277 0.592 1.000 0.500 CA 1.744 9 residues pruned to eliminate duplicates X: 19 16.825 2.065 0.307 0.848 0.944 0.667 CA 1.154 19 residues pruned to eliminate duplicates Y: 11 15.131 2.243 0.292 0.646 1.000 0.800 CA 1.440 12 residues pruned to eliminate duplicates Z: 16 23.259 2.372 0.267 0.844 0.933 0.600 CA 1.593 16 residues pruned to eliminate duplicates Z: 10 20.853 2.568 0.295 0.895 1.000 0.889 CA 1.499 10 residues pruned to eliminate duplicates Z: 12 15.253 2.156 0.205 0.610 0.909 0.727 CA 1.754 11 residues pruned to eliminate duplicates Z: 7 5.628 1.728 0.002 0.616 1.000 0.667 CB 1.188 Z: 7 16.741 2.503 0.227 0.676 1.000 1.000 CA 1.892 7 residues pruned to eliminate duplicates Z: 14 11.238 1.983 0.372 0.432 0.923 0.769 CA 1.332 13 residues pruned to eliminate duplicates Z: 13 13.658 2.081 0.326 0.557 0.917 0.750 CA 1.475 14 residues pruned to eliminate duplicates Z: 17 18.583 2.274 0.311 0.457 0.875 0.625 CB 1.862 16 residues pruned to eliminate duplicates Z: 11 19.325 2.228 0.224 0.720 1.000 0.900 CA 1.838 12 residues pruned to eliminate duplicates Z: 15 19.366 2.353 0.384 0.590 0.857 0.643 CA 1.700 15 residues pruned to eliminate duplicates Z: 10 9.765 2.027 0.194 0.549 0.889 0.444 N 1.442 Z: 14 12.192 2.012 0.190 0.526 0.923 0.692 CB 1.490 14 residues pruned to eliminate duplicates Z: 11 10.646 2.185 0.119 0.426 1.000 0.400 CA 1.487 11 residues pruned to eliminate duplicates Z: 10 10.245 2.122 0.182 0.487 0.889 0.556 CA 1.552 9 residues pruned to eliminate duplicates Z: 14 21.962 2.304 0.473 0.554 1.000 0.615 CA 1.702 14 residues pruned to eliminate duplicates Z: 9 9.419 2.065 0.358 0.700 1.000 0.875 CB 0.990 Z: 8 7.614 1.751 0.305 0.779 1.000 0.714 CB 0.984 7 residues pruned to eliminate duplicates Z: 11 8.435 1.846 0.600 0.662 0.800 0.500 CB 0.971 11 residues pruned to eliminate duplicates Z: 11 9.294 2.034 0.157 0.475 0.900 0.600 CA 1.424 11 residues pruned to eliminate duplicates Z: 23 19.036 2.274 0.337 0.468 0.818 0.545 CA 1.686 24 residues pruned to eliminate duplicates Z: 13 15.157 2.029 0.341 0.645 0.917 0.750 CA 1.532 13 residues pruned to eliminate duplicates Z: 10 5.949 2.129 -0.071 0.444 0.889 0.444 CA 1.195 10 residues pruned to eliminate duplicates Z: 7 4.997 1.653 0.274 0.519 1.000 0.667 N 0.951 Z: 24 28.182 2.221 0.686 0.827 0.913 0.435 CB 1.295 24 residues pruned to eliminate duplicates Z: 13 13.817 2.051 0.306 0.604 0.917 0.750 CB 1.471 13 residues pruned to eliminate duplicates Z: 18 17.428 2.028 0.639 0.720 0.765 0.294 CA 1.363 18 residues pruned to eliminate duplicates Z: 9 12.326 2.295 0.251 0.654 0.875 0.625 N 1.503 10 residues pruned to eliminate duplicates Z: 13 13.017 2.118 0.361 0.425 0.917 0.583 CB 1.538 13 residues pruned to eliminate duplicates Z: 10 10.138 2.154 0.026 0.600 1.000 0.667 CA 1.390 10 residues pruned to eliminate duplicates Z: 13 9.430 2.156 0.004 0.440 0.833 0.583 CB 1.607 13 residues pruned to eliminate duplicates Z: 12 22.917 1.914 1.389 0.795 0.909 0.636 CA 1.284 12 residues pruned to eliminate duplicates Z: 18 17.019 2.186 0.427 0.808 0.765 0.529 CA 1.323 18 residues pruned to eliminate duplicates Z: 9 11.526 2.209 0.220 0.555 1.000 0.875 N 1.433 9 residues pruned to eliminate duplicates Z: 13 21.849 2.375 0.461 0.586 0.917 0.667 CA 1.826 13 residues pruned to eliminate duplicates Z: 6 3.313 1.887 -0.113 0.557 0.800 0.600 CB 1.046 6 residues pruned to eliminate duplicates Z: 9 7.630 2.172 0.016 0.593 0.750 0.625 CA 1.492 9 residues pruned to eliminate duplicates Z: 23 26.644 2.202 0.351 0.881 1.000 0.773 CA 1.382 23 residues pruned to eliminate duplicates Z: 13 20.541 2.366 0.420 0.555 1.000 0.583 CB 1.673 13 residues pruned to eliminate duplicates Z: 17 22.205 2.373 0.457 0.860 0.812 0.312 CA 1.454 19 residues pruned to eliminate duplicates Z: 22 32.084 2.324 0.805 0.846 0.857 0.333 CB 1.446 23 residues pruned to eliminate duplicates Z: 6 3.458 2.078 -0.208 0.484 0.800 0.800 CB 1.194 Z: 17 22.285 2.377 0.541 0.867 0.750 0.562 CA 1.483 17 residues pruned to eliminate duplicates Z: 7 10.278 2.389 0.090 0.645 1.000 0.833 N 1.407 9 residues pruned to eliminate duplicates Z: 18 20.882 2.188 0.444 0.857 0.941 0.706 CA 1.255 16 residues pruned to eliminate duplicates Z: 16 26.587 2.406 0.527 0.888 1.000 0.733 CA 1.346 16 residues pruned to eliminate duplicates Z: 10 23.516 2.609 0.383 0.857 1.000 0.667 CB 1.602 10 residues pruned to eliminate duplicates Z: 9 15.289 2.314 0.345 0.587 1.000 0.500 CA 1.598 9 residues pruned to eliminate duplicates Z: 25 24.097 2.234 0.344 0.678 0.917 0.750 CB 1.518 25 residues pruned to eliminate duplicates Z: 12 20.803 2.126 0.415 0.724 1.000 0.818 CA 1.703 11 residues pruned to eliminate duplicates Z: 12 6.336 1.739 0.349 0.384 0.909 0.364 CB 1.014 8 residues pruned to eliminate duplicates Z: 6 9.696 2.303 0.221 0.805 1.000 0.600 CA 1.182 6 residues pruned to eliminate duplicates Z: 24 14.004 2.202 0.099 0.445 0.826 0.435 CA 1.547 24 residues pruned to eliminate duplicates Z: 12 15.675 2.139 0.425 0.623 0.818 0.636 CA 1.687 12 residues pruned to eliminate duplicates Z: 16 21.751 2.386 0.509 0.843 0.933 0.733 CA 1.244 16 residues pruned to eliminate duplicates Z: 16 22.535 2.424 0.356 0.891 0.800 0.533 CA 1.591 16 residues pruned to eliminate duplicates Z: 6 5.918 1.967 -0.006 0.653 0.800 0.800 CB 1.468 7 residues pruned to eliminate duplicates Z: 9 10.813 1.590 1.306 0.852 0.875 0.625 CB 0.882 9 residues pruned to eliminate duplicates Z: 6 4.265 1.887 -0.066 0.776 1.000 0.800 CB 0.848 Z: 19 23.276 2.257 0.557 0.809 0.889 0.500 CA 1.342 19 residues pruned to eliminate duplicates Z: 24 30.445 2.242 0.537 0.875 1.000 0.739 CB 1.340 23 residues pruned to eliminate duplicates Z: 7 5.951 1.958 -0.103 0.552 1.000 0.667 CA 1.315 7 residues pruned to eliminate duplicates Z: 6 4.161 1.971 -0.275 0.548 1.000 0.600 CB 1.243 5 residues pruned to eliminate duplicates Z: 12 9.449 1.936 0.003 0.478 1.000 0.636 CA 1.500 12 residues pruned to eliminate duplicates Z: 12 18.051 2.014 0.238 0.765 1.000 0.909 CA 1.726 12 residues pruned to eliminate duplicates Z: 8 11.055 1.980 0.313 0.711 1.000 0.714 CB 1.326 8 residues pruned to eliminate duplicates Z: 19 22.946 2.170 0.684 0.869 0.833 0.500 CA 1.297 19 residues pruned to eliminate duplicates Z: 16 18.662 2.394 0.246 0.833 0.867 0.600 CA 1.398 16 residues pruned to eliminate duplicates Z: 7 5.138 1.898 0.410 0.490 0.833 0.500 CB 0.950 7 residues pruned to eliminate duplicates Z: 7 10.840 2.376 0.104 0.639 1.000 0.667 N 1.481 10 residues pruned to eliminate duplicates Z: 16 23.364 2.380 0.528 0.869 0.933 0.800 CA 1.298 16 residues pruned to eliminate duplicates Z: 9 12.178 2.011 0.270 0.698 0.875 0.625 N 1.608 8 residues pruned to eliminate duplicates Z: 13 14.757 2.150 0.091 0.833 0.917 0.833 N 1.487 13 residues pruned to eliminate duplicates Z: 12 11.739 2.092 0.397 0.531 0.909 0.727 CA 1.292 12 residues pruned to eliminate duplicates Z: 6 2.673 1.426 0.567 0.100 1.000 0.400 N 0.892 6 1.560 1.471 0.400 0.775 1.000 0.400 CB 0.266 ? Z: 7 9.280 2.443 -0.109 0.627 1.000 0.833 N 1.544 7 residues pruned to eliminate duplicates Z: 6 4.590 1.698 0.077 0.616 1.000 0.800 C 1.005 6 residues pruned to eliminate duplicates Z: 13 13.555 2.354 0.076 0.497 0.833 0.667 CA 1.859 14 residues pruned to eliminate duplicates Z: 10 7.672 2.245 -0.247 0.498 0.889 0.444 CA 1.704 10 residues pruned to eliminate duplicates Z: 12 9.292 1.962 -0.038 0.584 0.909 0.636 N 1.508 11 residues pruned to eliminate duplicates Z: 14 23.546 2.496 0.343 0.919 1.000 0.923 CA 1.373 14 residues pruned to eliminate duplicates Z: 14 12.890 2.039 0.511 0.533 0.846 0.769 CA 1.328 14 residues pruned to eliminate duplicates Z: 8 3.125 1.708 -0.175 0.420 0.714 0.429 CB 1.276 8 residues pruned to eliminate duplicates Z: 10 10.020 2.272 -0.017 0.551 0.889 0.778 CA 1.600 10 residues pruned to eliminate duplicates Z: 22 39.042 2.390 0.770 0.808 0.952 0.667 CA 1.616 23 residues pruned to eliminate duplicates Z: 18 21.858 2.244 0.622 0.810 0.941 0.824 CA 1.181 18 residues pruned to eliminate duplicates Z: 16 26.773 2.388 0.766 0.858 0.867 0.533 CA 1.392 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.365 1.792 0.053 0.481 0.800 0.800 CA 1.318 6 residues pruned to eliminate duplicates Z: 6 4.370 1.474 0.219 0.419 1.000 0.800 CB 1.184 6 residues pruned to eliminate duplicates Z: 11 15.288 2.206 0.234 0.561 0.900 0.600 CB 1.859 12 residues pruned to eliminate duplicates Z: 6 6.269 1.766 0.364 0.442 0.800 0.800 O 1.545 6 residues pruned to eliminate duplicates Z: 21 18.541 2.314 0.045 0.674 0.900 0.700 CB 1.622 21 residues pruned to eliminate duplicates Z: 16 17.197 2.307 0.264 0.627 0.800 0.667 CB 1.689 16 residues pruned to eliminate duplicates Z: 25 24.021 2.343 0.210 0.736 0.875 0.833 CA 1.600 25 residues pruned to eliminate duplicates Z: 22 25.110 2.374 0.226 0.705 0.905 0.667 CA 1.727 22 residues pruned to eliminate duplicates Z: 21 8.314 1.946 0.188 0.465 0.800 0.400 CA 1.041 21 residues pruned to eliminate duplicates Z: 23 22.287 2.347 0.196 0.662 0.818 0.773 CB 1.781 23 residues pruned to eliminate duplicates Z: 26 26.829 2.350 0.420 0.687 0.880 0.680 CA 1.540 26 residues pruned to eliminate duplicates Z: 16 26.590 2.421 0.674 0.842 0.933 0.667 CA 1.352 16 residues pruned to eliminate duplicates Z: 26 28.191 2.319 0.512 0.672 0.840 0.640 CA 1.634 26 residues pruned to eliminate duplicates Z: 32 38.677 2.385 0.534 0.701 0.903 0.645 CA 1.751 32 residues pruned to eliminate duplicates Z: 17 32.670 2.367 0.681 0.869 1.000 0.562 CB 1.500 17 residues pruned to eliminate duplicates Z: 22 29.891 2.306 0.700 0.778 0.905 0.429 CA 1.438 22 residues pruned to eliminate duplicates Z: 21 22.045 2.263 0.604 0.657 0.850 0.650 CB 1.381 21 residues pruned to eliminate duplicates Z: 21 34.403 2.260 0.991 0.717 0.950 0.600 CA 1.479 21 residues pruned to eliminate duplicates Z: 20 30.858 2.363 0.810 0.735 0.895 0.368 CA 1.498 20 residues pruned to eliminate duplicates Z: 22 26.028 2.169 0.734 0.650 0.857 0.476 CA 1.532 22 residues pruned to eliminate duplicates Z: 17 31.319 2.407 0.704 0.871 1.000 0.500 CA 1.393 17 residues pruned to eliminate duplicates Z: 11 14.155 2.148 0.363 0.640 0.900 0.500 CA 1.490 11 residues pruned to eliminate duplicates Z: 11 8.992 1.888 0.612 0.583 0.700 0.300 CA 1.233 10 residues pruned to eliminate duplicates Z: 22 35.708 2.348 0.745 0.827 0.905 0.286 CA 1.583 22 residues pruned to eliminate duplicates Z: 23 30.230 2.354 0.667 0.798 0.864 0.273 CB 1.465 24 residues pruned to eliminate duplicates Z: 8 7.382 1.858 0.178 0.732 0.857 0.714 CB 1.207 8 residues pruned to eliminate duplicates Z: 24 36.447 2.236 0.834 0.761 1.000 0.304 CB 1.470 24 residues pruned to eliminate duplicates Z: 22 30.414 2.370 0.561 0.771 0.905 0.476 CB 1.560 22 residues pruned to eliminate duplicates Z: 8 11.160 2.032 0.277 0.684 0.857 0.714 CA 1.602 8 residues pruned to eliminate duplicates Z: 16 24.730 2.448 0.406 0.847 0.933 0.533 CA 1.476 16 residues pruned to eliminate duplicates Z: 20 20.890 2.231 0.493 0.758 0.842 0.474 CA 1.358 20 residues pruned to eliminate duplicates Z: 17 19.320 2.330 0.514 0.786 0.750 0.625 CA 1.419 17 residues pruned to eliminate duplicates Z: 17 24.457 2.375 0.581 0.834 0.875 0.438 CA 1.394 17 residues pruned to eliminate duplicates Z: 16 22.692 2.356 0.412 0.869 0.933 0.467 CA 1.378 16 residues pruned to eliminate duplicates Z: 17 19.852 2.381 0.405 0.797 0.812 0.500 CA 1.408 17 residues pruned to eliminate duplicates Z: 18 19.833 2.286 0.399 0.796 0.824 0.588 CA 1.410 18 residues pruned to eliminate duplicates Z: 16 26.318 2.374 0.475 0.874 0.933 0.600 CA 1.512 16 residues pruned to eliminate duplicates Z: 16 23.980 2.421 0.642 0.805 0.933 0.667 CA 1.279 16 residues pruned to eliminate duplicates Z: 19 14.619 2.231 0.379 0.734 0.667 0.444 CA 1.362 19 residues pruned to eliminate duplicates Z: 19 18.830 2.190 0.692 0.714 0.778 0.444 CA 1.269 19 residues pruned to eliminate duplicates Z: 18 23.977 2.298 0.635 0.810 0.824 0.529 CA 1.435 18 residues pruned to eliminate duplicates Z: 19 21.132 2.215 0.797 0.731 0.722 0.278 CA 1.407 19 residues pruned to eliminate duplicates Z: 17 33.641 2.400 0.777 0.869 0.938 0.500 CA 1.536 19 residues pruned to eliminate duplicates Z: 7 5.385 1.482 0.799 0.459 1.000 0.833 CA 0.860 Z: 6 3.597 1.739 0.450 0.328 0.800 0.800 CA 0.963 Z: 7 3.127 1.735 0.117 0.335 0.833 0.500 CA 0.946 7 residues pruned to eliminate duplicates Z: 10 8.619 2.089 0.232 0.510 0.778 0.444 N 1.422 8 residues pruned to eliminate duplicates Z: 6 3.144 1.705 0.341 0.431 0.800 0.800 CA 0.825 6 residues pruned to eliminate duplicates Z: 9 10.407 2.277 0.159 0.551 1.000 0.750 N 1.326 10 residues pruned to eliminate duplicates Z: 6 4.651 1.789 0.491 0.455 1.000 0.400 CA 0.817 6 residues pruned to eliminate duplicates Z: 14 20.444 2.340 0.496 0.496 1.000 0.538 CB 1.627 14 residues pruned to eliminate duplicates Z: 18 19.431 2.217 0.460 0.518 0.882 0.588 CB 1.621 18 residues pruned to eliminate duplicates Z: 13 23.289 2.416 0.502 0.543 1.000 0.667 CA 1.776 13 residues pruned to eliminate duplicates Z: 6 8.201 2.463 0.193 0.252 1.000 0.400 CB 1.658 6 residues pruned to eliminate duplicates Z: 14 20.547 2.217 0.670 0.504 0.846 0.615 CA 1.810 14 residues pruned to eliminate duplicates Z: 13 23.146 2.422 0.597 0.539 0.917 0.750 CA 1.814 13 residues pruned to eliminate duplicates Z: 13 22.734 2.397 0.548 0.562 0.917 0.583 CA 1.817 13 residues pruned to eliminate duplicates Z: 13 27.192 2.402 0.631 0.631 1.000 0.667 CB 1.771 13 residues pruned to eliminate duplicates Z: 14 23.308 2.430 0.599 0.525 0.923 0.538 CA 1.759 14 residues pruned to eliminate duplicates Z: 8 3.229 1.562 0.489 0.268 0.714 0.286 CA 0.956 8 residues pruned to eliminate duplicates Z: 27 19.716 2.236 0.305 0.422 0.846 0.538 CA 1.699 24 residues pruned to eliminate duplicates Z: 7 2.243 1.445 -0.085 0.372 0.833 0.500 CA 0.953 7 residues pruned to eliminate duplicates Z: 6 9.149 2.305 0.050 0.743 1.000 0.800 CA 1.359 6 residues pruned to eliminate duplicates Z: 7 8.797 2.245 0.211 0.423 0.833 0.333 CA 1.718 7 residues pruned to eliminate duplicates Z: 12 8.985 2.222 -0.061 0.417 0.818 0.364 CA 1.731 12 residues pruned to eliminate duplicates Z: 13 7.134 2.116 -0.104 0.322 0.833 0.417 CA 1.585 13 residues pruned to eliminate duplicates Z: 6 3.016 2.171 -0.178 0.269 0.600 0.200 CA 1.638 6 residues pruned to eliminate duplicates 106 residues left after pruning, divided into chains as follows: A: 12 B: 10 C: 32 D: 16 E: 9 F: 27 CC for partial structure against native data = 12.04 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.664, Connect. = 0.723 for dens.mod. cycle 1 = 0.300, Contrast = 0.697, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.794, Connect. = 0.760 for dens.mod. cycle 3 = 0.300, Contrast = 0.797, Connect. = 0.762 for dens.mod. cycle 4 = 0.300, Contrast = 0.794, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.790, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.785, Connect. = 0.767 for dens.mod. cycle 7 = 0.300, Contrast = 0.781, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.776, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.772, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1552 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 189 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 29 16.559 2.281 0.211 0.332 0.821 0.536 CA 1.659 B: 14 16.104 2.339 0.023 0.894 1.000 0.923 CA 1.339 C: 15 20.661 2.403 0.352 0.886 1.000 0.714 CA 1.226 14 residues pruned to eliminate duplicates D: 22 18.273 2.301 0.140 0.660 0.857 0.667 CA 1.528 12 residues pruned to eliminate duplicates E: 8 6.103 1.786 0.448 0.762 0.857 0.571 CB 0.825 8 residues pruned to eliminate duplicates F: 14 13.057 2.079 0.218 0.422 1.000 0.538 CB 1.551 G: 19 17.666 2.057 0.429 0.847 0.889 0.722 CA 1.184 H: 10 10.269 2.258 0.096 0.433 0.889 0.556 CA 1.668 I: 11 9.888 2.322 -0.179 0.809 0.900 0.700 CA 1.391 11 residues pruned to eliminate duplicates J: 14 12.217 2.113 0.083 0.522 0.923 0.769 CB 1.568 13 residues pruned to eliminate duplicates K: 8 9.087 1.838 0.037 0.789 1.000 0.857 CB 1.398 L: 15 17.833 2.259 0.496 0.906 1.000 0.714 CA 1.003 15 residues pruned to eliminate duplicates M: 23 15.735 2.344 0.186 0.427 0.818 0.500 CA 1.591 23 residues pruned to eliminate duplicates N: 28 14.947 2.303 0.077 0.366 0.852 0.519 CA 1.572 28 residues pruned to eliminate duplicates O: 18 20.391 2.171 0.402 0.821 0.882 0.588 CA 1.394 20 residues pruned to eliminate duplicates P: 9 7.579 2.062 -0.122 0.830 0.875 0.750 CB 1.272 9 residues pruned to eliminate duplicates Q: 9 12.178 2.420 0.130 0.566 0.750 0.750 CA 1.970 9 residues pruned to eliminate duplicates R: 16 20.440 2.306 0.309 0.888 0.933 0.867 CA 1.350 16 residues pruned to eliminate duplicates S: 15 13.052 2.019 0.232 0.578 0.929 0.714 CB 1.400 15 residues pruned to eliminate duplicates T: 12 8.554 2.042 0.118 0.329 0.818 0.455 CB 1.665 12 residues pruned to eliminate duplicates U: 17 13.848 2.244 0.296 0.408 0.812 0.312 CB 1.614 17 residues pruned to eliminate duplicates V: 25 25.741 2.167 0.451 0.625 0.958 0.708 CB 1.551 26 residues pruned to eliminate duplicates W: 19 14.076 2.356 0.103 0.553 0.667 0.611 CB 1.819 18 residues pruned to eliminate duplicates X: 12 16.753 2.328 0.613 0.865 0.818 0.636 CB 1.205 12 residues pruned to eliminate duplicates Y: 21 20.811 2.301 0.262 0.668 0.850 0.550 CB 1.614 21 residues pruned to eliminate duplicates Z: 15 16.182 2.088 0.156 0.617 1.000 0.643 CB 1.604 15 residues pruned to eliminate duplicates Z: 18 12.717 1.902 0.504 0.727 0.647 0.471 CB 1.358 17 residues pruned to eliminate duplicates Z: 13 18.362 2.190 0.265 0.648 1.000 0.750 CA 1.668 13 residues pruned to eliminate duplicates Z: 17 21.770 2.248 0.503 0.523 0.938 0.562 CB 1.680 22 residues pruned to eliminate duplicates Z: 13 16.555 2.165 0.330 0.629 0.917 0.833 CA 1.602 13 residues pruned to eliminate duplicates Z: 12 10.278 1.866 0.208 0.502 0.909 0.636 CA 1.509 10 residues pruned to eliminate duplicates Z: 8 5.267 1.979 -0.185 0.622 0.857 0.571 N 1.283 Z: 13 16.002 2.228 0.154 0.611 1.000 0.750 CA 1.617 13 residues pruned to eliminate duplicates Z: 11 7.470 1.947 0.409 0.269 0.700 0.400 CA 1.600 11 residues pruned to eliminate duplicates Z: 10 10.968 2.163 0.158 0.453 0.889 0.556 CA 1.723 10 residues pruned to eliminate duplicates Z: 26 15.915 2.348 0.120 0.378 0.800 0.440 CA 1.722 26 residues pruned to eliminate duplicates Z: 22 16.216 2.228 0.243 0.474 0.762 0.476 CA 1.722 21 residues pruned to eliminate duplicates Z: 11 5.683 2.035 -0.146 0.501 0.900 0.500 N 1.149 Z: 9 9.690 2.332 -0.026 0.607 0.875 0.625 CA 1.557 9 residues pruned to eliminate duplicates Z: 12 22.627 2.346 0.346 0.718 1.000 0.909 CA 1.775 15 residues pruned to eliminate duplicates Z: 17 15.544 2.186 0.320 0.450 0.875 0.562 CB 1.619 17 residues pruned to eliminate duplicates Z: 13 15.298 2.235 0.207 0.679 0.833 0.750 CA 1.666 13 residues pruned to eliminate duplicates Z: 10 8.978 2.290 -0.186 0.539 1.000 0.667 CA 1.546 10 residues pruned to eliminate duplicates Z: 13 20.068 2.270 0.231 0.660 1.000 0.833 CA 1.787 13 residues pruned to eliminate duplicates Z: 6 5.336 1.897 -0.092 0.840 1.000 1.000 N 1.033 Z: 11 4.062 1.712 -0.001 0.378 0.900 0.600 CB 0.951 Z: 9 9.603 2.133 0.264 0.526 0.875 0.625 CA 1.403 9 residues pruned to eliminate duplicates Z: 8 5.142 1.697 0.356 0.551 0.857 0.571 N 0.938 Z: 11 15.296 2.173 0.158 0.635 1.000 0.800 CA 1.692 11 residues pruned to eliminate duplicates Z: 18 19.673 2.117 0.523 0.820 0.941 0.706 CA 1.190 18 residues pruned to eliminate duplicates Z: 11 6.643 1.996 0.167 0.440 0.800 0.600 CB 1.199 8 residues pruned to eliminate duplicates Z: 13 18.938 2.371 0.240 0.783 1.000 0.833 CA 1.450 13 residues pruned to eliminate duplicates Z: 8 6.981 2.044 -0.053 0.707 0.857 0.714 N 1.317 8 residues pruned to eliminate duplicates Z: 14 19.094 2.086 0.788 0.770 0.846 0.538 CA 1.321 15 residues pruned to eliminate duplicates Z: 10 6.657 2.041 0.115 0.567 0.889 0.556 N 1.028 10 residues pruned to eliminate duplicates Z: 20 25.200 2.418 0.273 0.696 0.895 0.789 CB 1.756 21 residues pruned to eliminate duplicates Z: 21 14.239 2.241 0.044 0.408 0.900 0.400 CB 1.666 22 residues pruned to eliminate duplicates Z: 17 22.194 2.195 0.569 0.906 0.938 0.625 CA 1.222 17 residues pruned to eliminate duplicates Z: 10 8.864 2.159 0.126 0.508 0.778 0.444 CA 1.550 10 residues pruned to eliminate duplicates Z: 6 11.981 2.226 0.408 0.853 1.000 1.000 CB 1.263 9 residues pruned to eliminate duplicates Z: 17 20.841 2.328 0.479 0.858 0.812 0.375 CA 1.372 17 residues pruned to eliminate duplicates Z: 10 6.903 2.046 0.122 0.491 0.889 0.778 N 1.137 Z: 10 8.939 2.169 -0.069 0.566 1.000 0.444 CA 1.384 10 residues pruned to eliminate duplicates Z: 17 18.786 2.229 0.508 0.858 0.750 0.250 CA 1.372 17 residues pruned to eliminate duplicates Z: 8 7.538 2.001 0.204 0.587 1.000 0.857 N 1.088 Z: 17 23.432 2.329 0.546 0.830 0.812 0.500 CA 1.505 17 residues pruned to eliminate duplicates Z: 6 7.832 1.916 0.158 0.814 1.000 1.000 CA 1.201 Z: 21 18.750 2.213 0.235 0.544 0.850 0.550 CA 1.730 21 residues pruned to eliminate duplicates Z: 8 5.181 1.587 0.342 0.444 0.857 0.571 N 1.137 Z: 13 15.109 2.083 0.281 0.573 1.000 0.667 CA 1.523 13 residues pruned to eliminate duplicates Z: 14 31.330 2.457 0.763 0.902 1.000 0.692 CA 1.431 14 residues pruned to eliminate duplicates Z: 15 20.673 2.166 0.612 0.868 0.786 0.500 CA 1.472 15 residues pruned to eliminate duplicates Z: 23 13.116 2.014 0.326 0.344 0.773 0.455 CA 1.607 23 residues pruned to eliminate duplicates Z: 8 15.376 2.127 0.334 0.745 1.000 0.857 CB 1.645 8 residues pruned to eliminate duplicates Z: 11 6.323 2.030 0.225 0.517 0.700 0.700 CB 1.129 11 residues pruned to eliminate duplicates Z: 7 5.336 2.046 0.526 0.761 0.667 0.500 CB 0.830 7 residues pruned to eliminate duplicates Z: 12 12.667 2.407 0.260 0.823 0.909 0.455 CB 1.047 12 residues pruned to eliminate duplicates Z: 10 11.936 2.172 0.044 0.561 1.000 0.444 CA 1.654 10 residues pruned to eliminate duplicates Z: 7 3.201 1.773 -0.222 0.563 0.833 0.667 CB 1.069 Z: 8 5.951 1.854 -0.079 0.624 1.000 0.714 CB 1.171 Z: 8 5.146 1.952 0.356 0.174 0.857 0.429 CB 1.272 4 residues pruned to eliminate duplicates Z: 10 14.082 2.342 0.147 0.845 1.000 0.667 CB 1.299 10 residues pruned to eliminate duplicates Z: 7 4.981 1.643 0.135 0.722 0.833 0.667 CB 1.071 Z: 7 2.651 1.563 -0.123 0.551 1.000 0.500 C 0.751 Z: 8 9.408 1.633 0.954 0.786 1.000 0.429 CB 0.866 7 residues pruned to eliminate duplicates Z: 13 14.793 2.383 0.098 0.485 0.917 0.750 CA 1.807 13 residues pruned to eliminate duplicates Z: 7 5.828 1.648 0.416 0.503 0.833 0.500 C 1.220 6 residues pruned to eliminate duplicates Z: 7 7.366 1.676 0.433 0.445 1.000 0.500 CB 1.325 6 residues pruned to eliminate duplicates Z: 12 6.473 1.849 -0.051 0.370 0.909 0.364 CB 1.406 9 residues pruned to eliminate duplicates Z: 6 4.030 1.901 -0.075 0.791 0.800 0.400 N 0.992 Z: 6 4.010 1.503 0.411 0.392 0.800 0.200 CB 1.186 Z: 7 4.227 2.142 -0.199 0.531 0.833 0.500 CB 1.170 7 residues pruned to eliminate duplicates Z: 13 13.240 2.187 0.183 0.632 0.833 0.667 CA 1.567 13 residues pruned to eliminate duplicates Z: 7 9.805 2.027 0.241 0.825 0.833 0.500 N 1.441 7 residues pruned to eliminate duplicates Z: 21 18.132 2.350 0.096 0.502 0.900 0.650 CA 1.747 21 residues pruned to eliminate duplicates Z: 14 18.551 1.987 0.362 0.655 1.000 0.692 CB 1.646 12 residues pruned to eliminate duplicates Z: 10 9.620 2.220 0.089 0.544 1.000 0.778 N 1.270 21 residues pruned to eliminate duplicates Z: 12 10.336 2.038 0.125 0.561 0.909 0.727 CB 1.410 12 residues pruned to eliminate duplicates Z: 17 21.931 2.264 0.492 0.848 0.938 0.750 CA 1.285 17 residues pruned to eliminate duplicates Z: 13 28.694 2.404 1.102 0.874 0.833 0.583 CA 1.431 13 residues pruned to eliminate duplicates Z: 9 7.430 1.641 0.684 0.483 0.750 0.500 CA 1.290 8 residues pruned to eliminate duplicates Z: 8 5.390 1.822 0.024 0.611 0.857 0.714 N 1.146 6 residues pruned to eliminate duplicates Z: 9 4.051 1.484 0.260 0.424 1.000 0.125 CB 0.830 9 residues pruned to eliminate duplicates Z: 6 12.252 1.925 1.466 0.836 1.000 0.800 CB 0.864 5 residues pruned to eliminate duplicates Z: 22 22.960 2.227 0.644 0.776 0.857 0.286 CB 1.251 22 residues pruned to eliminate duplicates Z: 12 7.956 2.012 0.113 0.427 0.909 0.545 CA 1.271 Z: 16 20.001 2.287 0.280 0.857 0.933 0.733 CA 1.392 16 residues pruned to eliminate duplicates Z: 21 24.444 2.441 0.176 0.671 0.950 0.700 CA 1.712 22 residues pruned to eliminate duplicates Z: 13 13.516 2.129 0.650 0.729 0.917 0.833 CA 0.986 13 residues pruned to eliminate duplicates Z: 20 19.561 2.183 0.494 0.797 0.895 0.579 CB 1.186 20 residues pruned to eliminate duplicates Z: 6 9.232 2.083 0.415 0.578 0.800 0.400 CA 1.626 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.845 2.054 0.160 0.483 1.000 0.600 CA 0.926 6 residues pruned to eliminate duplicates Z: 13 12.110 2.174 0.122 0.439 1.000 0.500 CB 1.527 13 residues pruned to eliminate duplicates Z: 13 15.607 2.271 0.142 0.630 0.917 0.667 CA 1.677 15 residues pruned to eliminate duplicates Z: 6 5.353 1.972 0.107 0.441 0.800 0.200 N 1.457 Z: 6 3.770 1.810 0.163 0.406 1.000 0.600 CA 0.884 Z: 7 2.335 1.644 0.041 0.363 0.667 0.500 CA 0.968 7 residues pruned to eliminate duplicates Z: 22 21.780 2.392 0.162 0.711 0.857 0.810 CA 1.648 22 residues pruned to eliminate duplicates Z: 21 20.746 2.295 0.165 0.670 0.900 0.750 CB 1.649 21 residues pruned to eliminate duplicates Z: 22 22.660 2.311 0.340 0.633 0.905 0.667 CA 1.557 21 residues pruned to eliminate duplicates Z: 10 10.980 2.053 0.034 0.683 1.000 0.556 CB 1.457 10 residues pruned to eliminate duplicates Z: 26 25.792 2.227 0.505 0.688 0.880 0.680 CA 1.472 26 residues pruned to eliminate duplicates Z: 25 23.572 2.226 0.438 0.644 0.875 0.750 CB 1.502 25 residues pruned to eliminate duplicates Z: 14 17.429 2.369 -0.001 0.796 1.000 0.846 CB 1.576 14 residues pruned to eliminate duplicates Z: 15 18.608 2.375 0.715 0.824 0.857 0.643 CA 1.076 15 residues pruned to eliminate duplicates Z: 20 21.160 2.300 0.285 0.724 1.000 0.737 CA 1.341 20 residues pruned to eliminate duplicates Z: 21 27.371 2.213 0.774 0.721 0.950 0.600 CA 1.345 21 residues pruned to eliminate duplicates Z: 19 27.738 2.292 0.946 0.717 0.889 0.444 CA 1.355 19 residues pruned to eliminate duplicates Z: 21 26.270 2.263 0.837 0.734 0.850 0.450 CA 1.348 21 residues pruned to eliminate duplicates Z: 20 34.263 2.340 0.865 0.904 0.947 0.579 CB 1.354 20 residues pruned to eliminate duplicates Z: 18 26.203 2.270 0.900 0.836 0.824 0.353 CA 1.339 18 residues pruned to eliminate duplicates Z: 17 35.801 2.349 0.922 0.830 1.000 0.500 CA 1.491 17 residues pruned to eliminate duplicates Z: 23 27.990 2.160 0.593 0.750 0.955 0.500 CA 1.453 23 residues pruned to eliminate duplicates Z: 20 28.474 2.312 0.742 0.741 0.947 0.474 CA 1.379 20 residues pruned to eliminate duplicates Z: 17 26.178 2.282 0.723 0.862 0.812 0.438 CB 1.504 17 residues pruned to eliminate duplicates Z: 32 28.351 2.248 0.550 0.680 0.806 0.323 CB 1.537 32 residues pruned to eliminate duplicates Z: 22 29.991 2.310 0.668 0.801 0.857 0.190 CA 1.522 22 residues pruned to eliminate duplicates Z: 15 14.491 2.015 0.540 0.732 0.857 0.500 CA 1.182 15 residues pruned to eliminate duplicates Z: 22 24.498 2.265 0.778 0.760 0.762 0.286 CB 1.383 23 residues pruned to eliminate duplicates Z: 6 9.510 1.974 0.145 0.803 1.000 1.000 CA 1.445 5 residues pruned to eliminate duplicates Z: 7 12.148 1.963 0.572 0.815 1.000 0.833 CA 1.222 8 residues pruned to eliminate duplicates Z: 13 10.486 1.917 0.308 0.714 0.833 0.500 CA 1.194 12 residues pruned to eliminate duplicates Z: 14 34.709 2.495 0.839 0.903 1.000 0.615 CA 1.495 15 residues pruned to eliminate duplicates Z: 17 20.269 2.332 0.446 0.831 0.875 0.438 CA 1.290 17 residues pruned to eliminate duplicates Z: 18 25.829 2.229 0.682 0.845 0.941 0.471 CA 1.320 17 residues pruned to eliminate duplicates Z: 17 20.434 2.331 0.271 0.854 0.812 0.562 CA 1.567 17 residues pruned to eliminate duplicates Z: 16 22.533 2.454 0.626 0.880 0.733 0.600 CA 1.441 16 residues pruned to eliminate duplicates Z: 15 21.002 2.418 0.778 0.832 0.714 0.571 CA 1.373 15 residues pruned to eliminate duplicates Z: 16 24.247 2.396 0.769 0.786 0.933 0.667 CA 1.231 16 residues pruned to eliminate duplicates Z: 19 28.810 2.251 0.750 0.755 1.000 0.556 CA 1.373 19 residues pruned to eliminate duplicates Z: 17 23.705 2.353 0.750 0.830 0.812 0.438 CA 1.332 17 residues pruned to eliminate duplicates Z: 19 18.809 2.258 0.666 0.741 0.722 0.389 CA 1.315 19 residues pruned to eliminate duplicates Z: 18 22.775 2.331 0.503 0.740 0.941 0.706 CA 1.350 18 residues pruned to eliminate duplicates Z: 18 17.822 2.210 0.629 0.814 0.706 0.235 CA 1.295 18 residues pruned to eliminate duplicates Z: 19 23.369 2.172 0.638 0.851 0.833 0.444 CA 1.375 19 residues pruned to eliminate duplicates Z: 18 25.591 2.289 0.645 0.806 0.882 0.529 CA 1.431 18 residues pruned to eliminate duplicates Z: 12 9.311 2.092 0.096 0.489 0.909 0.636 CB 1.362 10 residues pruned to eliminate duplicates Z: 7 4.511 1.761 0.562 0.373 0.833 0.500 CA 0.920 9 residues pruned to eliminate duplicates Z: 6 3.781 1.554 0.230 0.464 0.800 0.800 CA 1.147 6 residues pruned to eliminate duplicates Z: 11 10.697 2.150 0.230 0.544 1.000 0.900 N 1.226 11 residues pruned to eliminate duplicates Z: 6 5.275 1.850 0.535 0.291 1.000 0.600 CA 1.050 6 residues pruned to eliminate duplicates Z: 20 16.099 2.301 0.316 0.366 0.842 0.526 CA 1.672 20 residues pruned to eliminate duplicates Z: 17 17.444 2.308 0.425 0.402 0.875 0.562 CA 1.681 23 residues pruned to eliminate duplicates Z: 17 15.051 2.299 0.295 0.380 0.875 0.500 CA 1.641 17 residues pruned to eliminate duplicates Z: 30 17.481 2.211 0.285 0.370 0.862 0.483 CA 1.523 30 residues pruned to eliminate duplicates Z: 27 19.853 2.354 0.221 0.433 0.846 0.615 CA 1.715 27 residues pruned to eliminate duplicates Z: 26 23.547 2.266 0.361 0.458 0.920 0.560 CA 1.732 31 residues pruned to eliminate duplicates Z: 6 3.966 1.884 0.509 0.287 0.800 0.400 CA 0.991 6 residues pruned to eliminate duplicates Z: 17 20.070 2.225 0.439 0.487 0.938 0.438 CA 1.695 13 residues pruned to eliminate duplicates Z: 6 3.099 1.850 0.360 0.193 0.600 0.400 CA 1.325 6 residues pruned to eliminate duplicates Z: 20 15.511 2.421 0.192 0.402 0.789 0.421 CA 1.732 20 residues pruned to eliminate duplicates Z: 20 16.666 2.357 0.387 0.400 0.737 0.421 CA 1.762 20 residues pruned to eliminate duplicates Z: 29 18.596 2.167 0.281 0.379 0.893 0.429 CA 1.613 29 residues pruned to eliminate duplicates Z: 27 19.349 2.359 0.122 0.432 0.885 0.538 CA 1.739 27 residues pruned to eliminate duplicates Z: 9 6.347 1.900 0.050 0.310 1.000 0.250 CB 1.389 9 residues pruned to eliminate duplicates Z: 30 14.122 2.125 0.206 0.397 0.759 0.448 CA 1.503 30 residues pruned to eliminate duplicates Z: 9 8.097 2.194 0.016 0.394 0.875 0.250 CA 1.642 9 residues pruned to eliminate duplicates Z: 13 8.108 2.136 -0.002 0.364 0.833 0.333 CA 1.524 15 residues pruned to eliminate duplicates Z: 6 5.253 1.781 -0.026 0.452 1.000 0.400 CA 1.422 6 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 12 B: 12 C: 34 D: 18 E: 6 F: 28 CC for partial structure against native data = 12.13 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.657, Connect. = 0.724 for dens.mod. cycle 1 = 0.300, Contrast = 0.684, Connect. = 0.723 for dens.mod. cycle 2 = 0.300, Contrast = 0.781, Connect. = 0.758 for dens.mod. cycle 3 = 0.300, Contrast = 0.790, Connect. = 0.761 for dens.mod. cycle 4 = 0.300, Contrast = 0.791, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.789, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.786, Connect. = 0.767 for dens.mod. cycle 7 = 0.300, Contrast = 0.783, Connect. = 0.768 for dens.mod. cycle 8 = 0.300, Contrast = 0.779, Connect. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 0.776, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1529 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 186 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 13.916 2.234 0.201 0.328 0.938 0.438 CB 1.670 B: 19 20.074 2.195 0.187 0.779 0.944 0.611 CA 1.503 C: 15 17.700 2.322 0.217 0.826 1.000 0.786 CA 1.262 15 residues pruned to eliminate duplicates D: 15 13.995 2.367 -0.007 0.541 0.786 0.643 CB 1.945 5 residues pruned to eliminate duplicates E: 18 23.046 2.280 0.595 0.812 0.824 0.412 CA 1.423 F: 9 8.720 1.725 0.151 0.822 1.000 0.875 CA 1.175 G: 16 16.165 2.239 0.255 0.827 0.800 0.667 CA 1.400 16 residues pruned to eliminate duplicates H: 23 19.305 2.216 0.259 0.476 0.864 0.409 CA 1.749 17 residues pruned to eliminate duplicates I: 30 23.980 2.141 0.452 0.512 0.966 0.621 CA 1.466 39 residues pruned to eliminate duplicates J: 17 25.505 2.405 0.563 0.850 0.875 0.500 CA 1.437 18 residues pruned to eliminate duplicates K: 20 20.316 2.327 0.308 0.629 0.789 0.737 CB 1.718 20 residues pruned to eliminate duplicates L: 14 10.535 2.114 0.190 0.485 0.846 0.692 CA 1.393 M: 10 8.910 2.052 0.184 0.765 0.778 0.667 CB 1.242 10 residues pruned to eliminate duplicates N: 21 23.897 2.334 0.257 0.684 0.950 0.700 CB 1.619 21 residues pruned to eliminate duplicates O: 20 21.468 2.332 0.313 0.692 0.842 0.789 CB 1.602 20 residues pruned to eliminate duplicates P: 18 17.095 2.226 0.532 0.787 0.706 0.529 CA 1.338 18 residues pruned to eliminate duplicates Q: 9 11.098 1.687 0.676 0.806 1.000 0.875 CB 1.063 R: 7 4.534 1.972 -0.192 0.422 0.833 0.667 CB 1.512 S: 31 18.154 2.154 0.214 0.391 0.867 0.333 CA 1.641 23 residues pruned to eliminate duplicates T: 11 9.861 2.143 0.126 0.486 0.900 0.600 CA 1.457 U: 12 16.344 2.367 0.585 0.839 1.000 0.636 CA 0.980 12 residues pruned to eliminate duplicates V: 15 11.730 2.056 0.202 0.445 0.929 0.571 CA 1.445 14 residues pruned to eliminate duplicates W: 17 21.551 2.293 0.289 0.837 0.938 0.750 CA 1.454 17 residues pruned to eliminate duplicates X: 19 21.560 2.140 0.649 0.795 0.944 0.556 CA 1.177 18 residues pruned to eliminate duplicates Y: 11 18.826 2.358 0.373 0.889 0.900 0.900 CA 1.471 11 residues pruned to eliminate duplicates Z: 13 5.387 2.024 0.087 0.263 0.667 0.417 CB 1.389 13 residues pruned to eliminate duplicates Z: 15 11.110 2.074 0.211 0.592 0.857 0.643 CA 1.263 15 residues pruned to eliminate duplicates Z: 9 7.825 2.222 -0.263 0.515 1.000 0.500 CA 1.664 9 residues pruned to eliminate duplicates Z: 13 13.112 2.134 0.151 0.624 0.917 0.667 CB 1.495 13 residues pruned to eliminate duplicates Z: 29 15.422 2.225 0.123 0.405 0.821 0.357 CA 1.569 31 residues pruned to eliminate duplicates Z: 13 12.696 2.276 0.190 0.596 0.750 0.667 CA 1.647 15 residues pruned to eliminate duplicates Z: 12 12.216 2.252 0.054 0.865 1.000 0.636 CA 1.136 12 residues pruned to eliminate duplicates Z: 18 16.767 2.260 0.155 0.619 0.824 0.647 CA 1.692 18 residues pruned to eliminate duplicates Z: 11 13.612 2.411 0.255 0.786 0.800 0.400 CA 1.382 11 residues pruned to eliminate duplicates Z: 15 14.067 2.036 0.584 0.605 0.857 0.714 CA 1.230 15 residues pruned to eliminate duplicates Z: 10 10.421 2.327 0.019 0.485 0.889 0.667 CA 1.674 10 residues pruned to eliminate duplicates Z: 13 18.426 2.213 0.513 0.877 0.917 0.833 CA 1.259 13 residues pruned to eliminate duplicates Z: 13 15.274 2.226 0.166 0.612 1.000 0.667 CA 1.529 14 residues pruned to eliminate duplicates Z: 17 21.844 2.357 0.592 0.868 0.750 0.250 CA 1.418 17 residues pruned to eliminate duplicates Z: 17 17.593 2.225 0.420 0.474 0.812 0.375 CA 1.759 17 residues pruned to eliminate duplicates Z: 30 13.511 2.045 0.250 0.356 0.759 0.448 CA 1.512 30 residues pruned to eliminate duplicates Z: 18 26.939 2.196 0.662 0.851 1.000 0.471 CA 1.325 18 residues pruned to eliminate duplicates Z: 10 14.759 2.211 0.628 0.686 0.889 0.778 CA 1.296 10 residues pruned to eliminate duplicates Z: 12 15.845 2.289 0.445 0.835 0.909 0.909 CB 1.190 12 residues pruned to eliminate duplicates Z: 10 7.994 2.250 -0.085 0.385 0.889 0.444 CA 1.646 8 residues pruned to eliminate duplicates Z: 14 11.531 2.135 0.067 0.578 0.923 0.769 CA 1.410 14 residues pruned to eliminate duplicates Z: 14 15.593 2.248 0.338 0.702 0.846 0.615 CB 1.414 14 residues pruned to eliminate duplicates Z: 10 8.171 1.955 0.210 0.691 1.000 0.667 CB 0.968 Z: 6 14.027 2.102 0.467 0.861 1.000 0.600 CA 1.494 9 residues pruned to eliminate duplicates Z: 20 15.942 2.260 0.281 0.475 0.842 0.474 CA 1.538 20 residues pruned to eliminate duplicates Z: 12 14.638 2.352 0.112 0.692 0.909 0.818 CA 1.557 12 residues pruned to eliminate duplicates Z: 20 15.716 2.280 0.230 0.561 0.842 0.579 CB 1.438 20 residues pruned to eliminate duplicates Z: 11 17.871 2.386 0.190 0.881 1.000 0.800 CB 1.442 11 residues pruned to eliminate duplicates Z: 41 19.749 2.174 0.218 0.405 0.775 0.475 CA 1.682 40 residues pruned to eliminate duplicates Z: 6 5.888 1.886 0.103 0.565 0.800 0.600 N 1.486 Z: 8 8.973 2.148 -0.128 0.713 1.000 0.857 CA 1.493 8 residues pruned to eliminate duplicates Z: 17 14.769 2.230 0.245 0.569 0.812 0.500 CA 1.530 17 residues pruned to eliminate duplicates Z: 21 11.449 2.164 0.096 0.280 0.850 0.450 N 1.627 21 residues pruned to eliminate duplicates Z: 7 5.697 1.791 0.273 0.609 1.000 0.500 CB 0.919 Z: 11 12.453 2.125 0.411 0.596 0.800 0.700 CB 1.499 11 residues pruned to eliminate duplicates Z: 17 13.449 2.231 0.247 0.519 0.750 0.562 CB 1.582 17 residues pruned to eliminate duplicates Z: 7 6.482 2.261 0.050 0.379 1.000 0.667 N 1.267 7 residues pruned to eliminate duplicates Z: 10 18.792 2.368 0.394 0.849 0.889 0.333 CA 1.582 10 residues pruned to eliminate duplicates Z: 6 4.081 2.113 -0.215 0.307 1.000 0.600 CB 1.364 5 residues pruned to eliminate duplicates Z: 17 19.135 2.252 0.299 0.858 0.938 0.750 CA 1.285 17 residues pruned to eliminate duplicates Z: 12 7.265 2.125 -0.164 0.475 0.909 0.545 CA 1.390 12 residues pruned to eliminate duplicates Z: 20 21.089 2.080 0.601 0.856 0.789 0.526 CA 1.357 20 residues pruned to eliminate duplicates Z: 6 2.978 1.916 -0.320 0.672 0.800 0.800 CB 1.091 Z: 13 13.971 2.320 0.366 0.787 0.833 0.583 CB 1.186 13 residues pruned to eliminate duplicates Z: 12 4.371 1.848 -0.120 0.481 0.818 0.636 CB 1.009 Z: 7 5.602 1.875 -0.315 0.705 1.000 0.500 N 1.479 4 residues pruned to eliminate duplicates Z: 17 19.247 2.234 0.365 0.836 0.938 0.500 CA 1.260 17 residues pruned to eliminate duplicates Z: 7 4.837 1.931 0.065 0.557 0.833 0.500 CB 1.090 7 residues pruned to eliminate duplicates Z: 25 25.553 2.272 0.321 0.670 0.958 0.583 CB 1.550 25 residues pruned to eliminate duplicates Z: 7 6.186 1.890 -0.094 0.720 1.000 0.833 C 1.209 6 residues pruned to eliminate duplicates Z: 7 4.032 1.803 -0.088 0.609 0.833 0.833 CB 1.084 7 residues pruned to eliminate duplicates Z: 22 20.891 2.206 0.727 0.694 0.810 0.429 CA 1.238 22 residues pruned to eliminate duplicates Z: 12 14.076 2.212 0.110 0.584 0.909 0.727 N 1.754 12 residues pruned to eliminate duplicates Z: 10 13.364 2.311 0.114 0.723 1.000 0.778 CA 1.415 10 residues pruned to eliminate duplicates Z: 7 3.736 1.631 -0.015 0.542 0.833 0.500 C 1.093 Z: 17 19.214 2.333 0.530 0.846 0.688 0.312 CA 1.454 17 residues pruned to eliminate duplicates Z: 15 12.989 2.005 0.504 0.782 0.786 0.429 CA 1.142 19 residues pruned to eliminate duplicates Z: 13 14.960 2.279 0.287 0.645 0.833 0.750 CA 1.543 13 residues pruned to eliminate duplicates Z: 11 10.763 2.089 0.381 0.567 0.800 0.600 CB 1.382 11 residues pruned to eliminate duplicates Z: 16 10.105 2.170 0.132 0.422 0.800 0.533 CA 1.440 16 residues pruned to eliminate duplicates Z: 9 7.969 1.778 0.484 0.547 1.000 0.750 CA 1.020 10 residues pruned to eliminate duplicates Z: 9 6.977 1.924 0.011 0.531 1.000 0.625 CA 1.230 9 residues pruned to eliminate duplicates Z: 13 16.055 2.225 0.255 0.555 0.917 0.667 CA 1.717 13 residues pruned to eliminate duplicates Z: 6 3.487 1.995 0.236 0.157 0.600 0.400 CB 1.602 Z: 17 26.720 2.398 0.716 0.868 0.938 0.250 CA 1.266 17 residues pruned to eliminate duplicates Z: 10 5.657 1.929 0.260 0.455 0.889 0.778 CB 0.914 10 residues pruned to eliminate duplicates Z: 11 9.127 2.126 -0.066 0.532 0.900 0.600 CA 1.565 11 residues pruned to eliminate duplicates 6 1.523 1.465 0.255 0.477 1.000 0.600 N 0.379 ? Z: 7 3.150 1.735 0.050 0.568 0.667 0.500 C 0.991 6 residues pruned to eliminate duplicates Z: 25 10.130 1.738 0.185 0.450 0.792 0.417 N 1.335 25 residues pruned to eliminate duplicates Z: 11 11.016 2.207 0.185 0.656 0.800 0.500 CB 1.440 11 residues pruned to eliminate duplicates 6 1.685 1.697 -0.006 0.450 0.800 0.600 CB 0.588 ? Z: 10 15.162 2.504 0.188 0.630 1.000 0.333 CA 1.504 10 residues pruned to eliminate duplicates Z: 8 3.293 1.832 -0.206 0.522 0.714 0.571 CB 1.171 8 residues pruned to eliminate duplicates Z: 6 2.213 1.793 0.186 0.523 0.600 0.600 CB 0.758 4 residues pruned to eliminate duplicates Z: 7 2.717 1.583 0.286 0.175 0.667 0.167 CB 1.211 Z: 15 11.302 2.043 0.280 0.362 0.857 0.357 CB 1.564 15 residues pruned to eliminate duplicates Z: 11 16.498 2.264 0.258 0.672 1.000 0.600 CA 1.563 11 residues pruned to eliminate duplicates Z: 9 7.170 1.500 0.558 0.664 0.875 0.625 N 1.065 7 residues pruned to eliminate duplicates 6 1.475 0.900 0.289 0.538 1.000 0.600 C 0.547 ? Z: 7 3.667 1.630 0.336 0.247 0.833 0.333 CA 1.105 Z: 13 13.354 2.176 0.390 0.560 0.917 0.583 CA 1.311 13 residues pruned to eliminate duplicates Z: 16 22.877 2.325 0.561 0.880 0.933 0.800 CA 1.264 16 residues pruned to eliminate duplicates Z: 7 3.571 1.845 0.150 0.179 0.667 0.500 CA 1.516 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 8.979 2.199 0.065 0.366 0.917 0.500 CA 1.395 13 residues pruned to eliminate duplicates Z: 12 9.707 2.183 0.105 0.418 0.909 0.455 CA 1.454 12 residues pruned to eliminate duplicates Z: 11 10.655 2.207 0.072 0.437 1.000 0.500 CA 1.520 13 residues pruned to eliminate duplicates Z: 6 2.310 2.016 -0.253 0.138 0.800 0.200 CA 1.343 6 residues pruned to eliminate duplicates Z: 7 6.739 1.708 0.477 0.475 1.000 0.500 CA 1.120 7 residues pruned to eliminate duplicates Z: 6 3.483 1.812 0.173 0.420 1.000 1.000 CA 0.796 Z: 6 2.939 1.539 0.132 0.433 1.000 0.400 CA 0.809 Z: 6 3.307 2.049 0.116 0.407 0.800 0.400 CA 0.892 6 residues pruned to eliminate duplicates Z: 15 14.313 2.099 0.244 0.524 0.929 0.643 CB 1.541 15 residues pruned to eliminate duplicates Z: 12 20.378 2.409 0.260 0.699 1.000 0.727 CA 1.688 18 residues pruned to eliminate duplicates Z: 6 6.442 1.870 0.468 0.461 1.000 0.800 N 1.092 6 residues pruned to eliminate duplicates Z: 11 13.913 2.388 0.173 0.491 0.800 0.600 N 1.982 11 residues pruned to eliminate duplicates Z: 20 21.062 2.303 0.343 0.626 0.895 0.684 CB 1.551 20 residues pruned to eliminate duplicates Z: 31 25.087 2.228 0.262 0.673 0.900 0.667 CA 1.543 31 residues pruned to eliminate duplicates Z: 23 23.823 2.308 0.300 0.604 0.909 0.591 CA 1.686 23 residues pruned to eliminate duplicates Z: 11 8.322 2.106 0.125 0.542 0.800 0.700 CB 1.333 11 residues pruned to eliminate duplicates Z: 12 13.830 2.260 0.092 0.650 0.909 0.727 CB 1.617 12 residues pruned to eliminate duplicates Z: 31 23.608 2.266 0.269 0.636 0.933 0.767 CA 1.414 31 residues pruned to eliminate duplicates Z: 11 16.004 2.382 0.354 0.739 0.900 0.600 CB 1.407 11 residues pruned to eliminate duplicates Z: 21 18.324 2.235 0.388 0.528 0.800 0.400 CA 1.605 21 residues pruned to eliminate duplicates Z: 22 24.616 2.135 0.702 0.781 1.000 0.762 CA 1.154 22 residues pruned to eliminate duplicates Z: 12 20.253 2.375 0.432 0.835 1.000 0.818 CA 1.345 12 residues pruned to eliminate duplicates Z: 14 20.030 2.404 0.467 0.704 0.846 0.538 CB 1.546 14 residues pruned to eliminate duplicates Z: 10 20.670 2.556 0.531 0.867 0.889 0.889 CB 1.449 10 residues pruned to eliminate duplicates Z: 15 18.537 2.224 1.005 0.797 0.714 0.286 CA 1.199 15 residues pruned to eliminate duplicates Z: 16 18.418 2.125 0.646 0.784 0.867 0.000 CB 1.222 16 residues pruned to eliminate duplicates Z: 11 13.924 2.246 0.808 0.784 0.700 0.000 CA 1.206 11 residues pruned to eliminate duplicates Z: 17 23.545 2.259 0.826 0.760 0.875 0.375 CB 1.294 17 residues pruned to eliminate duplicates Z: 17 24.452 2.237 0.723 0.755 0.875 0.250 CB 1.444 17 residues pruned to eliminate duplicates Z: 17 20.071 2.110 0.668 0.788 0.812 0.438 CB 1.363 17 residues pruned to eliminate duplicates Z: 12 8.117 1.795 0.072 0.668 0.818 0.455 CB 1.331 11 residues pruned to eliminate duplicates Z: 15 16.502 1.897 0.719 0.745 0.929 0.429 CA 1.170 15 residues pruned to eliminate duplicates Z: 15 14.802 2.088 0.608 0.780 0.786 0.357 CA 1.172 15 residues pruned to eliminate duplicates Z: 22 23.610 2.183 0.624 0.758 0.762 0.333 CB 1.517 22 residues pruned to eliminate duplicates Z: 24 22.267 2.137 0.513 0.775 0.783 0.391 CB 1.439 24 residues pruned to eliminate duplicates Z: 7 7.678 1.896 0.175 0.645 0.833 0.833 CA 1.474 7 residues pruned to eliminate duplicates Z: 14 11.638 2.017 0.588 0.720 0.692 0.385 CA 1.194 14 residues pruned to eliminate duplicates Z: 11 24.932 2.447 0.546 0.883 1.000 0.600 CA 1.507 13 residues pruned to eliminate duplicates Z: 17 22.626 2.366 0.450 0.831 0.938 0.625 CA 1.322 17 residues pruned to eliminate duplicates Z: 19 16.281 2.321 0.279 0.768 0.944 0.556 CA 1.080 19 residues pruned to eliminate duplicates Z: 18 23.660 2.371 0.510 0.807 0.882 0.353 CA 1.389 18 residues pruned to eliminate duplicates Z: 20 26.142 2.301 0.645 0.735 0.895 0.368 CA 1.433 20 residues pruned to eliminate duplicates Z: 22 19.842 2.270 0.329 0.669 0.857 0.429 CA 1.432 22 residues pruned to eliminate duplicates Z: 23 22.972 2.285 0.404 0.673 0.818 0.455 CA 1.591 23 residues pruned to eliminate duplicates Z: 17 24.758 2.413 0.637 0.892 0.812 0.375 CA 1.385 17 residues pruned to eliminate duplicates Z: 19 23.941 2.357 0.773 0.760 0.778 0.389 CA 1.378 19 residues pruned to eliminate duplicates Z: 21 19.871 2.223 0.727 0.727 0.750 0.450 CA 1.257 21 residues pruned to eliminate duplicates Z: 18 23.677 2.386 0.546 0.831 0.882 0.471 CA 1.325 18 residues pruned to eliminate duplicates Z: 20 18.941 2.235 0.492 0.720 0.895 0.474 CA 1.194 20 residues pruned to eliminate duplicates Z: 19 21.556 2.346 0.593 0.792 0.778 0.222 CA 1.353 19 residues pruned to eliminate duplicates Z: 19 23.533 2.326 0.757 0.753 0.833 0.611 CA 1.300 19 residues pruned to eliminate duplicates Z: 18 27.748 2.405 0.867 0.831 0.824 0.412 CA 1.368 25 residues pruned to eliminate duplicates Z: 19 26.972 2.243 0.757 0.765 0.944 0.389 CA 1.350 19 residues pruned to eliminate duplicates Z: 8 4.663 2.015 0.033 0.316 0.857 0.714 CB 1.211 8 residues pruned to eliminate duplicates Z: 7 6.573 2.220 -0.001 0.363 1.000 0.667 N 1.402 7 residues pruned to eliminate duplicates Z: 6 6.180 1.993 0.723 0.307 0.800 0.400 CA 1.247 6 residues pruned to eliminate duplicates Z: 27 16.203 2.249 0.104 0.393 0.885 0.423 CA 1.620 27 residues pruned to eliminate duplicates Z: 29 17.867 2.251 0.217 0.395 0.821 0.500 CA 1.677 29 residues pruned to eliminate duplicates Z: 28 18.076 2.329 0.135 0.425 0.852 0.481 CA 1.669 28 residues pruned to eliminate duplicates Z: 25 19.138 2.297 0.230 0.468 0.833 0.542 CA 1.714 30 residues pruned to eliminate duplicates Z: 7 4.170 1.922 0.019 0.255 0.833 0.500 CA 1.381 7 residues pruned to eliminate duplicates Z: 11 8.149 2.355 -0.277 0.437 0.900 0.500 CA 1.793 12 residues pruned to eliminate duplicates Z: 10 7.506 2.129 0.028 0.312 0.889 0.444 CA 1.582 8 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 11 B: 12 C: 36 D: 18 E: 6 F: 26 CC for partial structure against native data = 12.30 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.661, Connect. = 0.724 for dens.mod. cycle 1 = 0.300, Contrast = 0.695, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.791, Connect. = 0.758 for dens.mod. cycle 3 = 0.300, Contrast = 0.797, Connect. = 0.761 for dens.mod. cycle 4 = 0.300, Contrast = 0.797, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.794, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.791, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.788, Connect. = 0.768 for dens.mod. cycle 8 = 0.300, Contrast = 0.785, Connect. = 0.769 for dens.mod. cycle 9 = 0.300, Contrast = 0.781, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1535 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 188 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 18.410 2.189 0.385 0.481 0.875 0.583 CA 1.443 B: 11 11.704 2.215 0.001 0.796 1.000 0.700 CB 1.289 14 residues pruned to eliminate duplicates C: 17 26.426 2.411 0.612 0.906 0.875 0.562 CA 1.381 D: 27 16.077 2.270 0.127 0.388 0.846 0.423 CA 1.639 E: 23 23.909 2.128 0.393 0.909 0.955 0.682 CA 1.278 10 residues pruned to eliminate duplicates F: 20 23.021 2.377 0.290 0.588 0.947 0.737 CA 1.672 20 residues pruned to eliminate duplicates G: 9 15.363 2.227 0.145 0.817 1.000 0.750 CA 1.617 9 residues pruned to eliminate duplicates H: 23 18.796 2.275 0.130 0.610 0.864 0.636 CA 1.627 23 residues pruned to eliminate duplicates I: 19 22.177 2.199 0.759 0.792 0.833 0.556 CA 1.255 19 residues pruned to eliminate duplicates J: 25 20.382 2.131 0.365 0.610 0.875 0.667 CA 1.472 25 residues pruned to eliminate duplicates K: 16 20.517 2.069 0.706 0.870 0.867 0.667 CA 1.264 16 residues pruned to eliminate duplicates L: 11 13.612 2.392 0.189 0.828 0.900 0.700 CA 1.267 11 residues pruned to eliminate duplicates M: 15 14.479 2.282 0.112 0.816 0.857 0.643 CA 1.352 15 residues pruned to eliminate duplicates N: 12 12.309 1.872 0.565 0.690 0.909 0.364 CB 1.171 12 residues pruned to eliminate duplicates O: 26 16.092 2.107 0.323 0.395 0.840 0.440 CB 1.536 26 residues pruned to eliminate duplicates P: 18 15.607 2.243 0.298 0.789 0.882 0.588 CA 1.143 17 residues pruned to eliminate duplicates Q: 17 21.778 2.365 0.435 0.828 0.938 0.500 CA 1.288 18 residues pruned to eliminate duplicates R: 9 10.054 1.925 0.414 0.821 0.875 0.500 CB 1.130 9 residues pruned to eliminate duplicates S: 22 19.583 2.371 0.146 0.612 0.857 0.524 CA 1.651 22 residues pruned to eliminate duplicates T: 13 13.793 2.260 0.204 0.592 0.917 0.667 CA 1.462 U: 15 9.078 2.002 0.206 0.375 0.929 0.571 CA 1.237 13 residues pruned to eliminate duplicates V: 18 22.386 2.183 0.417 0.837 0.941 0.647 CA 1.394 18 residues pruned to eliminate duplicates W: 12 14.307 2.150 0.410 0.463 0.909 0.455 CA 1.626 X: 22 19.567 2.185 0.187 0.859 0.952 0.714 CA 1.273 22 residues pruned to eliminate duplicates Y: 15 7.992 2.173 -0.108 0.341 0.857 0.429 CA 1.528 15 residues pruned to eliminate duplicates Z: 13 8.781 2.105 0.146 0.404 0.750 0.583 CA 1.550 13 residues pruned to eliminate duplicates Z: 30 19.319 2.193 0.254 0.649 0.862 0.621 CA 1.316 30 residues pruned to eliminate duplicates Z: 11 7.959 2.066 -0.060 0.436 0.900 0.300 CA 1.538 11 residues pruned to eliminate duplicates Z: 13 17.549 2.277 0.209 0.645 1.000 0.833 CA 1.608 14 residues pruned to eliminate duplicates Z: 16 15.731 2.123 0.602 0.786 0.867 0.667 CA 1.071 16 residues pruned to eliminate duplicates Z: 11 12.170 2.240 0.312 0.465 0.900 0.600 CA 1.508 12 residues pruned to eliminate duplicates Z: 16 14.462 2.222 0.308 0.446 0.867 0.467 CA 1.567 16 residues pruned to eliminate duplicates Z: 13 8.781 2.142 0.003 0.585 0.750 0.583 CA 1.449 13 residues pruned to eliminate duplicates Z: 13 15.280 2.259 0.223 0.606 0.917 0.667 CA 1.574 13 residues pruned to eliminate duplicates Z: 29 17.476 2.259 0.158 0.410 0.893 0.536 CA 1.554 26 residues pruned to eliminate duplicates Z: 17 27.287 2.384 0.659 0.866 0.938 0.375 CA 1.346 17 residues pruned to eliminate duplicates Z: 13 15.605 2.316 0.275 0.512 0.917 0.500 CB 1.643 13 residues pruned to eliminate duplicates Z: 17 21.848 2.249 0.539 0.820 0.875 0.500 CA 1.366 17 residues pruned to eliminate duplicates Z: 18 18.945 2.267 0.529 0.807 0.824 0.412 CA 1.231 18 residues pruned to eliminate duplicates Z: 11 8.933 2.152 0.211 0.595 0.900 0.700 CA 1.100 11 residues pruned to eliminate duplicates Z: 6 4.438 1.837 -0.114 0.587 1.000 0.600 CB 1.122 Z: 6 6.848 1.983 -0.161 0.832 1.000 0.800 N 1.382 Z: 17 23.459 2.348 0.605 0.851 0.938 0.500 CA 1.228 17 residues pruned to eliminate duplicates Z: 7 7.907 2.108 0.322 0.515 0.833 0.667 N 1.370 7 residues pruned to eliminate duplicates Z: 15 14.384 2.022 0.457 0.589 0.857 0.500 CA 1.398 15 residues pruned to eliminate duplicates Z: 14 9.636 2.148 0.177 0.572 0.769 0.615 CA 1.282 14 residues pruned to eliminate duplicates Z: 9 10.667 2.138 0.056 0.624 0.875 0.750 CB 1.699 9 residues pruned to eliminate duplicates Z: 15 11.008 2.154 0.255 0.452 0.786 0.357 CA 1.455 15 residues pruned to eliminate duplicates Z: 7 7.690 1.890 0.496 0.812 0.833 0.667 CB 1.016 7 residues pruned to eliminate duplicates Z: 10 15.978 2.170 0.369 0.637 0.889 0.667 CA 1.774 16 residues pruned to eliminate duplicates Z: 16 20.716 2.278 0.756 0.830 0.933 0.400 CA 1.077 16 residues pruned to eliminate duplicates Z: 15 7.898 1.873 0.427 0.277 0.786 0.429 CB 1.294 8 residues pruned to eliminate duplicates Z: 8 4.651 2.070 -0.173 0.402 1.000 0.571 N 1.139 Z: 16 25.351 2.341 0.575 0.877 0.867 0.267 CA 1.488 16 residues pruned to eliminate duplicates Z: 12 10.334 1.959 0.342 0.503 0.727 0.636 N 1.624 12 residues pruned to eliminate duplicates Z: 6 5.934 2.059 0.035 0.822 0.800 0.400 CB 1.178 6 residues pruned to eliminate duplicates Z: 14 15.113 2.304 0.079 0.683 0.923 0.615 CA 1.544 14 residues pruned to eliminate duplicates Z: 13 11.914 2.086 0.248 0.605 0.917 0.917 CB 1.304 13 residues pruned to eliminate duplicates Z: 9 16.744 2.406 0.181 0.829 1.000 0.750 CA 1.568 9 residues pruned to eliminate duplicates Z: 6 2.722 1.861 -0.287 0.288 0.800 0.800 CB 1.455 6 residues pruned to eliminate duplicates Z: 9 9.720 2.139 0.340 0.387 0.875 0.750 CA 1.544 9 residues pruned to eliminate duplicates Z: 9 6.805 2.053 -0.164 0.637 1.000 0.500 CA 1.233 9 residues pruned to eliminate duplicates Z: 10 8.308 2.171 0.009 0.565 0.889 0.556 CA 1.336 10 residues pruned to eliminate duplicates Z: 11 14.394 2.327 0.081 0.681 1.000 0.700 CA 1.532 11 residues pruned to eliminate duplicates Z: 11 9.968 1.990 0.220 0.523 1.000 0.400 CA 1.269 10 residues pruned to eliminate duplicates Z: 8 6.138 2.037 -0.113 0.387 0.857 0.429 CA 1.689 8 residues pruned to eliminate duplicates Z: 14 7.800 1.955 -0.030 0.387 0.923 0.308 CA 1.393 14 residues pruned to eliminate duplicates Z: 12 9.005 2.177 -0.166 0.807 1.000 0.727 CA 1.143 12 residues pruned to eliminate duplicates Z: 6 2.127 1.747 0.085 0.395 0.600 0.400 C 0.934 Z: 8 15.108 2.448 0.452 0.886 1.000 0.571 CA 1.159 8 residues pruned to eliminate duplicates Z: 18 20.816 2.017 0.745 0.816 0.824 0.412 CA 1.324 18 residues pruned to eliminate duplicates Z: 23 16.307 2.099 0.065 0.837 0.909 0.727 CA 1.280 23 residues pruned to eliminate duplicates Z: 16 13.241 2.102 0.346 0.447 0.867 0.533 CA 1.473 16 residues pruned to eliminate duplicates Z: 14 9.512 2.126 0.030 0.473 0.769 0.538 N 1.609 13 residues pruned to eliminate duplicates Z: 14 8.747 2.179 0.117 0.405 0.769 0.308 CB 1.432 14 residues pruned to eliminate duplicates Z: 6 7.384 2.119 0.013 0.855 0.800 0.600 CA 1.419 6 residues pruned to eliminate duplicates Z: 8 5.545 1.805 -0.001 0.571 0.857 0.571 C 1.266 6 0.951 1.770 -0.276 0.621 0.800 0.800 CB 0.370 ? Z: 6 3.604 2.094 0.094 0.812 0.800 0.600 CB 0.670 6 residues pruned to eliminate duplicates Z: 10 8.790 2.049 0.642 0.863 0.889 0.667 CA 0.719 10 residues pruned to eliminate duplicates Z: 14 19.150 2.248 0.797 0.854 0.923 0.538 CA 1.052 14 residues pruned to eliminate duplicates Z: 10 10.535 2.183 0.173 0.668 0.889 0.778 CA 1.321 10 residues pruned to eliminate duplicates Z: 21 11.401 2.220 0.124 0.383 0.800 0.450 CA 1.445 21 residues pruned to eliminate duplicates Z: 6 6.001 1.525 0.457 0.515 1.000 0.600 CB 1.190 6 1.983 1.260 -0.042 0.536 1.000 0.600 N 0.709 ? Z: 12 13.208 2.313 0.081 0.825 0.909 0.727 CA 1.322 12 residues pruned to eliminate duplicates Z: 8 9.109 2.289 0.100 0.582 1.000 0.429 CA 1.263 8 residues pruned to eliminate duplicates Z: 13 12.999 2.211 0.304 0.477 0.917 0.417 CA 1.453 17 residues pruned to eliminate duplicates Z: 7 4.342 1.635 -0.088 0.577 1.000 0.667 CA 1.103 7 residues pruned to eliminate duplicates Z: 16 15.678 2.358 0.347 0.397 0.867 0.400 CA 1.640 16 residues pruned to eliminate duplicates Z: 9 6.663 2.067 -0.062 0.353 1.000 0.375 CA 1.424 9 residues pruned to eliminate duplicates Z: 9 12.168 1.868 0.557 0.846 1.000 0.875 CA 1.099 Z: 11 7.584 1.909 0.097 0.556 0.900 0.400 CA 1.206 11 residues pruned to eliminate duplicates Z: 8 9.705 2.102 0.336 0.589 1.000 0.429 CA 1.199 8 residues pruned to eliminate duplicates Z: 26 14.194 2.291 0.064 0.375 0.800 0.320 CA 1.663 26 residues pruned to eliminate duplicates Z: 13 17.705 2.286 0.553 0.871 0.750 0.583 CA 1.401 13 residues pruned to eliminate duplicates 6 0.554 1.167 0.005 0.298 0.800 0.400 CB 0.331 ? Z: 16 13.653 2.302 0.084 0.401 0.867 0.600 CA 1.809 16 residues pruned to eliminate duplicates Z: 25 11.819 2.117 0.140 0.428 0.792 0.458 CA 1.360 25 residues pruned to eliminate duplicates Z: 17 25.761 2.344 0.742 0.846 0.875 0.312 CA 1.339 17 residues pruned to eliminate duplicates Z: 15 18.632 2.424 0.122 0.529 1.000 0.714 CA 1.780 18 residues pruned to eliminate duplicates Z: 7 5.278 1.749 -0.048 0.732 0.833 0.833 N 1.261 7 residues pruned to eliminate duplicates Z: 16 13.602 2.311 0.175 0.548 0.800 0.467 CA 1.542 16 residues pruned to eliminate duplicates Z: 8 5.807 2.054 -0.043 0.652 0.857 0.714 CA 1.131 8 residues pruned to eliminate duplicates Z: 8 3.780 1.841 -0.180 0.349 0.857 0.286 CB 1.302 7 residues pruned to eliminate duplicates Z: 22 20.720 2.264 0.221 0.640 1.000 0.667 CA 1.434 22 residues pruned to eliminate duplicates Z: 22 21.535 2.200 0.291 0.886 0.857 0.476 CA 1.393 22 residues pruned to eliminate duplicates Z: 16 14.932 2.160 0.715 0.853 0.667 0.267 CA 1.154 16 residues pruned to eliminate duplicates Z: 7 3.302 1.631 -0.075 0.241 1.000 0.500 CB 1.206 Z: 10 3.781 1.545 0.263 0.252 0.778 0.444 CB 1.104 6 1.093 1.336 -0.215 0.250 0.600 0.600 N 1.035 ? Using tripeptides from previous cycle as seeds Z: 13 11.340 2.055 0.337 0.438 0.917 0.333 CA 1.385 13 residues pruned to eliminate duplicates Z: 12 13.883 2.159 0.339 0.487 1.000 0.545 CA 1.466 12 residues pruned to eliminate duplicates Z: 6 3.731 1.654 0.135 0.287 1.000 0.600 CA 1.131 6 residues pruned to eliminate duplicates Z: 11 11.296 2.267 0.142 0.506 1.000 0.500 CA 1.373 11 residues pruned to eliminate duplicates Z: 12 8.765 2.115 0.091 0.454 0.909 0.545 CA 1.320 12 residues pruned to eliminate duplicates Z: 11 11.410 2.266 0.071 0.457 1.000 0.600 CA 1.554 11 residues pruned to eliminate duplicates Z: 6 2.420 1.505 0.526 0.392 0.800 0.400 CB 0.660 6 residues pruned to eliminate duplicates Z: 10 13.093 2.399 0.273 0.496 0.889 0.556 CA 1.614 10 residues pruned to eliminate duplicates Z: 10 12.737 2.380 0.229 0.461 1.000 0.444 CA 1.511 10 residues pruned to eliminate duplicates Z: 13 13.017 2.273 0.277 0.602 0.833 0.750 CA 1.411 13 residues pruned to eliminate duplicates Z: 13 14.470 2.296 0.296 0.614 0.833 0.667 CA 1.513 13 residues pruned to eliminate duplicates Z: 14 11.071 2.092 0.274 0.566 0.846 0.692 CA 1.277 14 residues pruned to eliminate duplicates Z: 15 14.614 2.120 0.253 0.554 0.929 0.714 CB 1.502 16 residues pruned to eliminate duplicates Z: 6 3.302 1.737 0.415 0.318 0.800 0.400 CA 0.918 6 residues pruned to eliminate duplicates Z: 13 12.990 2.282 0.208 0.615 0.833 0.750 CA 1.464 13 residues pruned to eliminate duplicates Z: 14 12.902 2.185 0.170 0.565 0.923 0.615 CA 1.423 15 residues pruned to eliminate duplicates Z: 7 5.996 1.773 0.553 0.354 0.833 0.667 CB 1.249 7 residues pruned to eliminate duplicates Z: 21 24.159 2.448 0.180 0.658 0.900 0.650 CA 1.795 20 residues pruned to eliminate duplicates Z: 6 6.580 1.883 0.777 0.415 1.000 0.600 N 0.961 6 residues pruned to eliminate duplicates Z: 24 21.662 2.304 0.280 0.649 0.870 0.696 CA 1.532 22 residues pruned to eliminate duplicates Z: 6 5.802 1.951 0.593 0.286 0.800 0.200 CA 1.328 6 residues pruned to eliminate duplicates Z: 21 21.868 2.384 0.191 0.594 0.950 0.650 CA 1.657 21 residues pruned to eliminate duplicates Z: 22 25.807 2.396 0.345 0.615 0.952 0.667 CA 1.646 23 residues pruned to eliminate duplicates Z: 6 11.813 2.314 0.346 0.829 1.000 0.800 CB 1.277 6 residues pruned to eliminate duplicates Z: 18 16.697 2.268 0.141 0.816 0.941 0.706 CA 1.263 18 residues pruned to eliminate duplicates Z: 22 22.368 2.441 0.160 0.603 0.905 0.762 CA 1.728 22 residues pruned to eliminate duplicates Z: 27 27.603 2.397 0.424 0.631 0.962 0.577 CA 1.459 27 residues pruned to eliminate duplicates Z: 34 21.683 2.216 0.139 0.616 0.879 0.576 CA 1.525 34 residues pruned to eliminate duplicates Z: 14 17.718 2.351 0.177 0.775 0.923 0.692 CA 1.508 14 residues pruned to eliminate duplicates Z: 15 15.822 2.364 0.147 0.797 1.000 0.857 CA 1.202 15 residues pruned to eliminate duplicates Z: 24 22.857 2.288 0.280 0.589 0.913 0.696 CA 1.637 24 residues pruned to eliminate duplicates Z: 25 21.666 2.149 0.343 0.694 0.917 0.625 CA 1.400 25 residues pruned to eliminate duplicates Z: 26 20.024 2.288 0.171 0.648 0.800 0.560 CA 1.627 26 residues pruned to eliminate duplicates Z: 14 16.522 2.417 0.220 0.846 0.769 0.385 CA 1.500 14 residues pruned to eliminate duplicates Z: 18 12.842 2.244 0.181 0.714 0.765 0.471 CA 1.266 18 residues pruned to eliminate duplicates Z: 29 26.371 2.229 0.526 0.673 0.821 0.536 CA 1.521 29 residues pruned to eliminate duplicates Z: 25 24.923 2.187 0.526 0.784 0.875 0.417 CB 1.356 25 residues pruned to eliminate duplicates Z: 35 26.329 2.264 0.340 0.688 0.794 0.559 CA 1.577 35 residues pruned to eliminate duplicates Z: 37 27.737 2.212 0.334 0.670 0.861 0.472 CB 1.555 37 residues pruned to eliminate duplicates Z: 24 29.285 2.234 0.518 0.838 0.957 0.435 CA 1.406 24 residues pruned to eliminate duplicates Z: 15 17.083 2.029 0.755 0.815 0.786 0.500 CA 1.241 15 residues pruned to eliminate duplicates Z: 9 9.602 1.949 0.086 0.863 0.875 0.625 CA 1.345 9 residues pruned to eliminate duplicates Z: 38 30.146 2.193 0.347 0.672 0.865 0.459 CA 1.655 36 residues pruned to eliminate duplicates Z: 8 12.134 2.048 0.171 0.884 1.000 1.000 CB 1.382 8 residues pruned to eliminate duplicates Z: 20 16.833 2.065 0.423 0.753 0.789 0.421 CA 1.328 20 residues pruned to eliminate duplicates Z: 18 29.929 2.413 0.821 0.825 1.000 0.353 CA 1.247 18 residues pruned to eliminate duplicates Z: 16 23.796 2.369 0.513 0.828 1.000 0.400 CA 1.291 16 residues pruned to eliminate duplicates Z: 18 26.067 2.448 0.665 0.801 0.941 0.471 CA 1.266 18 residues pruned to eliminate duplicates Z: 19 26.112 2.333 0.769 0.749 0.833 0.556 CA 1.432 19 residues pruned to eliminate duplicates Z: 17 20.056 2.414 0.304 0.874 0.875 0.562 CA 1.324 17 residues pruned to eliminate duplicates Z: 19 25.598 2.322 0.532 0.826 0.889 0.444 CA 1.438 19 residues pruned to eliminate duplicates Z: 18 28.114 2.423 0.715 0.805 0.941 0.529 CA 1.336 18 residues pruned to eliminate duplicates Z: 18 27.819 2.421 0.707 0.821 0.941 0.412 CA 1.313 18 residues pruned to eliminate duplicates Z: 18 24.084 2.305 0.861 0.792 0.824 0.294 CA 1.280 18 residues pruned to eliminate duplicates Z: 18 21.708 2.403 0.711 0.804 0.765 0.353 CA 1.285 18 residues pruned to eliminate duplicates Z: 18 24.258 2.389 0.870 0.834 0.765 0.353 CA 1.291 18 residues pruned to eliminate duplicates Z: 19 21.825 2.352 0.673 0.763 0.889 0.444 CA 1.164 19 residues pruned to eliminate duplicates Z: 19 20.721 2.208 0.761 0.803 0.833 0.389 CA 1.158 19 residues pruned to eliminate duplicates Z: 17 26.810 2.389 0.793 0.792 0.875 0.375 CA 1.384 17 residues pruned to eliminate duplicates Z: 17 18.825 2.436 0.703 0.866 0.625 0.250 CA 1.329 17 residues pruned to eliminate duplicates Z: 18 25.635 2.382 0.776 0.818 0.882 0.471 CA 1.264 18 residues pruned to eliminate duplicates Z: 6 5.197 2.436 -0.113 0.251 1.000 0.600 N 1.432 6 residues pruned to eliminate duplicates Z: 7 5.781 2.231 0.303 0.105 0.833 0.500 N 1.610 7 residues pruned to eliminate duplicates Z: 6 4.915 2.232 0.307 0.121 0.800 0.400 CB 1.516 6 residues pruned to eliminate duplicates Z: 25 23.319 2.244 0.425 0.569 0.875 0.458 CA 1.591 25 residues pruned to eliminate duplicates Z: 21 16.396 2.352 0.173 0.455 0.850 0.500 CA 1.638 21 residues pruned to eliminate duplicates Z: 13 16.497 2.367 0.363 0.509 0.917 0.667 CA 1.596 13 residues pruned to eliminate duplicates Z: 14 16.584 2.395 0.377 0.451 0.846 0.462 CA 1.735 14 residues pruned to eliminate duplicates Z: 13 17.590 2.371 0.350 0.491 1.000 0.500 CA 1.601 13 residues pruned to eliminate duplicates Z: 14 16.939 2.340 0.405 0.468 0.923 0.615 CA 1.599 14 residues pruned to eliminate duplicates Z: 14 17.229 2.358 0.429 0.484 0.846 0.615 CA 1.704 14 residues pruned to eliminate duplicates Z: 29 16.382 2.194 0.210 0.398 0.786 0.321 CA 1.652 29 residues pruned to eliminate duplicates 6 1.764 1.897 0.007 0.295 0.600 0.000 CA 0.866 ? Z: 7 4.659 1.413 0.655 0.454 1.000 0.333 CA 0.852 7 residues pruned to eliminate duplicates Z: 26 16.997 2.281 0.195 0.415 0.800 0.480 CA 1.702 26 residues pruned to eliminate duplicates Z: 29 17.187 2.268 0.229 0.367 0.857 0.464 CA 1.568 29 residues pruned to eliminate duplicates 113 residues left after pruning, divided into chains as follows: A: 8 B: 12 C: 12 D: 37 E: 17 F: 27 CC for partial structure against native data = 12.51 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.655, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.691, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.790, Connect. = 0.759 for dens.mod. cycle 3 = 0.300, Contrast = 0.796, Connect. = 0.762 for dens.mod. cycle 4 = 0.300, Contrast = 0.796, Connect. = 0.764 for dens.mod. cycle 5 = 0.300, Contrast = 0.794, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.792, Connect. = 0.767 for dens.mod. cycle 7 = 0.300, Contrast = 0.790, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.788, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.786, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1536 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 190 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 12.628 2.343 -0.055 0.811 1.000 0.857 CB 1.644 B: 12 12.509 2.276 0.083 0.797 1.000 0.636 CA 1.180 9 residues pruned to eliminate duplicates C: 17 13.852 2.188 0.245 0.829 0.812 0.625 CA 1.177 D: 11 22.911 2.423 0.497 0.858 0.900 0.400 CA 1.634 11 residues pruned to eliminate duplicates E: 10 6.083 2.003 0.052 0.423 0.889 0.333 N 1.173 F: 16 12.858 2.222 0.203 0.808 0.800 0.733 CA 1.187 12 residues pruned to eliminate duplicates G: 25 21.756 2.293 0.230 0.699 0.958 0.708 CA 1.371 14 residues pruned to eliminate duplicates H: 13 12.746 2.316 0.162 0.382 0.917 0.500 CB 1.691 I: 17 18.455 2.383 0.310 0.844 0.938 0.562 CA 1.174 17 residues pruned to eliminate duplicates J: 8 7.818 1.949 0.080 0.875 0.857 0.714 CA 1.191 K: 13 12.604 2.209 0.134 0.544 0.917 0.583 CA 1.518 L: 21 18.307 2.323 0.139 0.600 0.850 0.550 CA 1.654 19 residues pruned to eliminate duplicates M: 25 22.939 2.084 0.233 0.881 1.000 0.792 CA 1.320 24 residues pruned to eliminate duplicates N: 17 12.286 2.144 0.080 0.473 0.812 0.500 CA 1.677 16 residues pruned to eliminate duplicates O: 16 19.339 2.322 0.403 0.836 0.933 0.533 CA 1.229 16 residues pruned to eliminate duplicates P: 6 5.404 1.922 -0.164 0.602 1.000 0.800 CA 1.365 6 residues pruned to eliminate duplicates Q: 23 20.885 2.366 0.157 0.583 0.909 0.545 CA 1.653 24 residues pruned to eliminate duplicates R: 13 12.386 1.945 0.476 0.468 0.917 0.583 CA 1.403 S: 17 18.236 2.340 0.141 0.826 0.875 0.625 CA 1.472 17 residues pruned to eliminate duplicates T: 17 20.783 2.330 0.512 0.867 0.875 0.750 CA 1.233 17 residues pruned to eliminate duplicates U: 14 14.668 2.274 0.299 0.472 0.846 0.615 CA 1.675 13 residues pruned to eliminate duplicates V: 27 19.553 2.223 0.279 0.600 0.885 0.615 CA 1.386 27 residues pruned to eliminate duplicates W: 8 11.227 2.014 0.402 0.869 0.857 0.714 CB 1.281 8 residues pruned to eliminate duplicates X: 29 24.391 2.227 0.298 0.674 0.929 0.679 CA 1.462 29 residues pruned to eliminate duplicates Y: 7 9.161 2.082 0.162 0.717 1.000 0.500 CB 1.271 7 residues pruned to eliminate duplicates Z: 9 3.990 1.835 0.125 0.387 0.875 0.375 CA 0.880 Z: 16 15.296 2.216 0.303 0.551 0.867 0.667 CB 1.502 16 residues pruned to eliminate duplicates Z: 18 18.478 2.295 0.450 0.808 0.824 0.412 CA 1.251 18 residues pruned to eliminate duplicates Z: 10 7.412 2.036 0.095 0.299 1.000 0.556 CB 1.386 10 residues pruned to eliminate duplicates Z: 24 14.328 2.151 0.107 0.579 0.826 0.478 CA 1.407 24 residues pruned to eliminate duplicates Z: 16 10.192 1.964 0.155 0.480 1.000 0.600 CA 1.183 15 residues pruned to eliminate duplicates Z: 14 13.742 2.230 0.274 0.453 0.846 0.385 N 1.663 14 residues pruned to eliminate duplicates Z: 13 11.157 2.230 0.195 0.596 0.833 0.667 CA 1.323 13 residues pruned to eliminate duplicates Z: 17 14.526 2.025 0.481 0.892 0.750 0.438 CA 1.160 17 residues pruned to eliminate duplicates Z: 12 10.940 2.084 0.370 0.469 0.727 0.545 CA 1.639 12 residues pruned to eliminate duplicates Z: 12 9.962 2.055 0.032 0.550 0.818 0.545 CA 1.648 12 residues pruned to eliminate duplicates Z: 14 11.042 2.085 0.115 0.495 0.923 0.769 CB 1.435 13 residues pruned to eliminate duplicates Z: 13 11.513 2.165 0.285 0.560 0.833 0.583 CA 1.352 13 residues pruned to eliminate duplicates Z: 14 11.693 2.213 0.225 0.486 0.846 0.538 CA 1.434 14 residues pruned to eliminate duplicates Z: 17 17.765 2.322 0.347 0.823 0.875 0.750 CA 1.227 17 residues pruned to eliminate duplicates Z: 9 6.315 2.092 -0.002 0.805 0.875 0.750 CA 0.937 9 residues pruned to eliminate duplicates Z: 6 2.705 2.211 -0.439 0.796 0.800 0.600 CA 0.940 6 residues pruned to eliminate duplicates Z: 10 4.502 2.068 -0.016 0.295 0.667 0.333 CA 1.392 Z: 10 16.930 2.200 0.428 0.659 0.889 0.667 CA 1.744 14 residues pruned to eliminate duplicates Z: 17 22.494 2.401 0.540 0.793 0.938 0.312 CA 1.255 17 residues pruned to eliminate duplicates Z: 13 11.085 2.088 0.226 0.485 0.833 0.500 CA 1.523 13 residues pruned to eliminate duplicates Z: 9 9.922 2.188 0.387 0.581 0.750 0.625 CB 1.425 9 residues pruned to eliminate duplicates Z: 12 11.270 2.227 0.228 0.435 0.818 0.545 CA 1.623 12 residues pruned to eliminate duplicates Z: 14 12.243 2.122 0.224 0.567 0.846 0.692 CA 1.448 15 residues pruned to eliminate duplicates Z: 12 12.842 2.304 0.149 0.670 0.909 0.727 CA 1.375 13 residues pruned to eliminate duplicates Z: 9 8.536 2.039 0.203 0.390 1.000 0.500 CB 1.382 9 residues pruned to eliminate duplicates Z: 19 13.493 2.043 0.237 0.823 0.944 0.667 CA 1.007 19 residues pruned to eliminate duplicates Z: 15 13.764 2.068 0.292 0.552 0.929 0.643 CA 1.410 13 residues pruned to eliminate duplicates Z: 13 15.790 2.321 0.206 0.481 1.000 0.583 CB 1.660 10 residues pruned to eliminate duplicates Z: 9 6.367 1.683 0.149 0.673 0.875 0.625 CB 1.134 Z: 24 19.339 2.254 0.183 0.660 0.870 0.652 CA 1.499 24 residues pruned to eliminate duplicates Z: 16 18.918 2.374 0.427 0.849 0.867 0.733 CA 1.233 16 residues pruned to eliminate duplicates Z: 8 3.632 1.592 -0.014 0.569 1.000 0.571 CB 0.818 Z: 14 9.490 1.800 0.352 0.465 0.846 0.231 CB 1.324 14 residues pruned to eliminate duplicates Z: 6 7.752 1.607 0.393 0.725 1.000 0.600 CA 1.264 Z: 14 6.995 2.120 -0.060 0.366 0.846 0.308 CA 1.329 15 residues pruned to eliminate duplicates Z: 10 10.402 2.204 0.453 0.731 0.889 0.556 CA 0.990 10 residues pruned to eliminate duplicates Z: 21 10.767 2.083 -0.040 0.508 0.900 0.600 CA 1.328 21 residues pruned to eliminate duplicates Z: 6 4.836 1.869 -0.109 0.848 1.000 1.000 CB 0.964 Z: 8 7.596 1.988 -0.086 0.885 0.857 0.571 CA 1.330 8 residues pruned to eliminate duplicates Z: 11 12.088 2.258 0.075 0.670 0.900 0.800 CA 1.495 11 residues pruned to eliminate duplicates Z: 8 6.933 2.060 0.445 0.325 0.857 0.429 N 1.245 8 residues pruned to eliminate duplicates Z: 22 15.217 2.334 0.177 0.464 0.857 0.476 CA 1.463 25 residues pruned to eliminate duplicates Z: 18 19.630 2.188 0.512 0.844 0.941 0.529 CA 1.138 18 residues pruned to eliminate duplicates Z: 8 18.750 2.386 0.597 0.901 0.857 0.714 CB 1.548 8 residues pruned to eliminate duplicates Z: 13 10.159 2.004 0.216 0.451 0.833 0.417 CA 1.518 13 residues pruned to eliminate duplicates Z: 17 23.943 2.359 0.584 0.851 0.875 0.562 CA 1.355 17 residues pruned to eliminate duplicates Z: 21 18.383 2.235 0.346 0.629 0.900 0.600 CA 1.345 21 residues pruned to eliminate duplicates Z: 10 8.571 2.099 0.041 0.330 1.000 0.444 CB 1.575 10 residues pruned to eliminate duplicates Z: 20 13.392 2.086 0.129 0.887 0.947 0.684 CA 0.993 20 residues pruned to eliminate duplicates Z: 8 4.351 1.874 -0.045 0.493 0.714 0.571 C 1.295 8 residues pruned to eliminate duplicates Z: 8 8.145 1.898 0.035 0.907 1.000 0.571 CA 1.114 8 residues pruned to eliminate duplicates Z: 17 19.135 2.262 0.491 0.813 0.938 0.812 CA 1.152 17 residues pruned to eliminate duplicates Z: 6 2.969 1.546 0.449 0.296 0.600 0.400 CA 1.241 Z: 14 11.056 2.160 0.144 0.373 0.846 0.538 CA 1.681 14 residues pruned to eliminate duplicates Z: 10 3.152 2.070 -0.135 0.320 0.556 0.556 CA 1.288 10 residues pruned to eliminate duplicates Z: 6 5.279 1.680 0.370 0.410 0.800 0.600 CB 1.410 6 residues pruned to eliminate duplicates Z: 18 23.399 2.446 0.238 0.608 1.000 0.529 CA 1.691 18 residues pruned to eliminate duplicates Z: 11 6.098 1.960 0.134 0.397 0.800 0.400 N 1.209 11 residues pruned to eliminate duplicates Z: 20 10.567 2.103 0.235 0.433 0.737 0.474 N 1.358 20 residues pruned to eliminate duplicates Z: 22 22.265 2.124 0.400 0.883 0.857 0.571 CB 1.379 22 residues pruned to eliminate duplicates Z: 7 8.192 1.894 1.224 0.757 1.000 0.667 CA 0.631 6 residues pruned to eliminate duplicates Z: 13 9.972 2.047 0.395 0.363 0.750 0.500 CA 1.558 13 residues pruned to eliminate duplicates Z: 13 15.850 2.293 0.175 0.563 1.000 0.750 CB 1.597 13 residues pruned to eliminate duplicates Z: 7 4.662 1.920 -0.296 0.527 1.000 0.833 CB 1.371 7 residues pruned to eliminate duplicates 6 1.392 1.605 -0.422 0.603 0.600 0.400 CA 1.015 ? Z: 10 11.192 2.108 0.314 0.627 0.778 0.778 CA 1.537 10 residues pruned to eliminate duplicates Z: 19 21.352 2.236 0.544 0.797 0.944 0.556 CA 1.190 19 residues pruned to eliminate duplicates 6 1.893 1.249 0.483 0.294 0.800 0.600 CA 0.720 ? Z: 6 4.958 1.906 0.315 0.489 0.800 0.600 CA 1.118 6 residues pruned to eliminate duplicates Z: 8 3.426 1.597 0.487 0.145 0.714 0.571 C 1.183 Z: 16 16.300 2.232 0.366 0.841 0.867 0.533 CA 1.189 16 residues pruned to eliminate duplicates Z: 10 16.713 2.145 0.333 0.750 1.000 0.444 CA 1.559 10 residues pruned to eliminate duplicates Z: 7 8.533 2.114 0.793 0.848 1.000 0.667 CA 0.682 7 residues pruned to eliminate duplicates Z: 7 9.083 1.951 0.284 0.780 1.000 1.000 CB 1.157 Z: 9 9.200 2.053 0.337 0.483 0.875 0.750 CA 1.378 9 residues pruned to eliminate duplicates Z: 25 18.993 2.177 0.225 0.536 0.958 0.542 CA 1.465 25 residues pruned to eliminate duplicates Z: 12 8.161 1.677 0.470 0.623 0.909 0.545 CA 0.977 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.564 1.690 -0.040 0.401 1.000 1.000 N 0.784 6 residues pruned to eliminate duplicates Z: 8 6.218 2.334 -0.172 0.395 1.000 0.571 N 1.358 8 residues pruned to eliminate duplicates Z: 8 6.876 2.352 -0.146 0.372 1.000 0.571 N 1.483 9 residues pruned to eliminate duplicates Z: 6 4.175 1.715 0.570 0.186 1.000 0.400 N 1.011 6 residues pruned to eliminate duplicates Z: 6 3.293 1.932 -0.005 0.297 0.800 0.200 CA 1.201 5 residues pruned to eliminate duplicates Z: 7 3.224 1.768 0.047 0.161 0.833 0.333 CA 1.291 Z: 9 8.143 1.755 0.382 0.567 0.875 0.625 CA 1.272 16 residues pruned to eliminate duplicates Z: 8 8.648 1.830 0.522 0.468 1.000 0.571 CA 1.212 8 residues pruned to eliminate duplicates Z: 12 14.855 2.252 0.184 0.546 1.000 0.455 CA 1.606 12 residues pruned to eliminate duplicates Z: 13 10.888 2.117 0.269 0.452 0.833 0.417 CA 1.474 13 residues pruned to eliminate duplicates Z: 13 11.791 2.061 0.372 0.483 0.833 0.500 CA 1.470 13 residues pruned to eliminate duplicates Z: 15 12.238 2.059 0.420 0.557 0.786 0.714 CA 1.348 16 residues pruned to eliminate duplicates Z: 6 3.535 1.785 0.770 0.206 0.800 0.800 CA 0.886 Z: 6 2.904 1.529 0.343 0.393 1.000 0.600 CA 0.708 6 residues pruned to eliminate duplicates Z: 14 12.493 2.147 0.223 0.608 0.846 0.692 CA 1.407 14 residues pruned to eliminate duplicates Z: 6 2.794 1.919 -0.160 0.342 0.800 0.800 CA 1.152 6 residues pruned to eliminate duplicates Z: 20 17.975 2.307 0.299 0.494 0.789 0.526 CA 1.752 20 residues pruned to eliminate duplicates Z: 22 19.741 2.376 0.161 0.528 0.905 0.524 CA 1.680 22 residues pruned to eliminate duplicates Z: 26 18.983 2.189 0.352 0.523 0.880 0.440 CA 1.425 26 residues pruned to eliminate duplicates Z: 21 20.637 2.354 0.153 0.556 0.950 0.550 CA 1.694 21 residues pruned to eliminate duplicates Z: 23 17.369 2.291 -0.008 0.613 0.955 0.682 CA 1.533 23 residues pruned to eliminate duplicates Z: 14 10.633 2.135 0.284 0.335 0.846 0.538 CA 1.524 14 residues pruned to eliminate duplicates Z: 26 17.750 1.991 0.366 0.554 0.880 0.560 CA 1.407 25 residues pruned to eliminate duplicates Z: 20 13.498 2.231 0.094 0.749 0.842 0.632 CA 1.206 20 residues pruned to eliminate duplicates Z: 30 18.196 2.185 0.333 0.597 0.759 0.414 CA 1.395 30 residues pruned to eliminate duplicates Z: 40 19.561 2.099 0.230 0.541 0.821 0.513 CA 1.420 40 residues pruned to eliminate duplicates Z: 25 23.410 2.180 0.335 0.803 0.917 0.542 CA 1.374 25 residues pruned to eliminate duplicates Z: 29 20.697 2.297 0.217 0.626 0.893 0.679 CA 1.392 29 residues pruned to eliminate duplicates Z: 39 22.929 2.152 0.195 0.612 0.947 0.579 CA 1.374 39 residues pruned to eliminate duplicates Z: 16 16.835 2.369 0.240 0.847 0.867 0.333 CA 1.267 16 residues pruned to eliminate duplicates Z: 30 23.006 2.297 0.293 0.616 0.862 0.552 CA 1.496 31 residues pruned to eliminate duplicates Z: 14 13.841 2.145 0.462 0.833 0.846 0.385 CA 1.086 14 residues pruned to eliminate duplicates Z: 26 21.599 2.313 0.327 0.655 0.800 0.680 CA 1.524 26 residues pruned to eliminate duplicates Z: 37 29.498 2.168 0.370 0.710 0.917 0.500 CB 1.492 37 residues pruned to eliminate duplicates Z: 14 12.001 2.105 0.589 0.712 0.769 0.538 CA 1.067 14 residues pruned to eliminate duplicates Z: 12 11.838 1.867 0.940 0.677 0.909 0.182 CA 0.920 12 residues pruned to eliminate duplicates Z: 22 17.800 2.264 0.269 0.738 0.810 0.429 CA 1.349 22 residues pruned to eliminate duplicates Z: 31 27.166 2.226 0.442 0.668 0.900 0.467 CA 1.470 30 residues pruned to eliminate duplicates Z: 17 21.218 2.141 0.621 0.829 1.000 0.500 CA 1.151 17 residues pruned to eliminate duplicates Z: 18 17.782 2.139 0.469 0.821 0.882 0.647 CA 1.178 18 residues pruned to eliminate duplicates Z: 21 21.915 2.156 0.605 0.793 0.900 0.400 CA 1.217 20 residues pruned to eliminate duplicates Z: 9 10.909 1.961 0.052 0.872 1.000 0.625 CB 1.363 9 residues pruned to eliminate duplicates Z: 24 19.587 2.050 0.356 0.654 0.913 0.478 CA 1.395 24 residues pruned to eliminate duplicates Z: 21 18.266 2.181 0.488 0.745 0.800 0.300 CA 1.264 21 residues pruned to eliminate duplicates Z: 20 16.847 2.184 0.628 0.791 0.737 0.368 CA 1.143 20 residues pruned to eliminate duplicates Z: 37 26.012 2.180 0.382 0.661 0.833 0.500 CB 1.487 37 residues pruned to eliminate duplicates Z: 25 27.922 2.186 0.579 0.799 0.917 0.417 CA 1.387 25 residues pruned to eliminate duplicates Z: 17 19.660 2.403 0.436 0.845 0.812 0.562 CA 1.304 17 residues pruned to eliminate duplicates Z: 19 20.122 2.305 0.478 0.721 0.833 0.389 CA 1.369 19 residues pruned to eliminate duplicates Z: 21 17.224 2.169 0.411 0.682 0.800 0.500 CA 1.331 21 residues pruned to eliminate duplicates Z: 17 17.279 2.425 0.231 0.809 0.812 0.375 CA 1.361 17 residues pruned to eliminate duplicates Z: 15 14.313 2.183 0.497 0.623 0.857 0.429 CA 1.216 15 residues pruned to eliminate duplicates Z: 23 20.636 2.190 0.642 0.616 0.773 0.409 CA 1.418 23 residues pruned to eliminate duplicates Z: 18 22.462 2.318 0.635 0.804 0.882 0.412 CA 1.249 18 residues pruned to eliminate duplicates Z: 18 21.870 2.345 0.687 0.819 0.882 0.412 CA 1.153 18 residues pruned to eliminate duplicates Z: 19 15.234 2.241 0.482 0.795 0.778 0.333 CA 1.074 19 residues pruned to eliminate duplicates Z: 17 24.527 2.407 0.623 0.850 0.875 0.312 CA 1.329 17 residues pruned to eliminate duplicates Z: 15 19.855 2.364 0.797 0.874 0.929 0.500 CA 0.979 15 residues pruned to eliminate duplicates Z: 16 24.995 2.402 0.592 0.847 0.933 0.467 CA 1.343 16 residues pruned to eliminate duplicates Z: 20 21.812 2.190 0.647 0.743 0.789 0.263 CB 1.413 20 residues pruned to eliminate duplicates Z: 18 21.340 2.308 0.745 0.721 0.706 0.176 CA 1.491 18 residues pruned to eliminate duplicates Z: 17 16.841 2.361 0.519 0.832 0.688 0.188 CA 1.282 17 residues pruned to eliminate duplicates Z: 17 10.986 2.078 0.319 0.321 0.812 0.500 CA 1.503 17 residues pruned to eliminate duplicates Z: 15 16.216 2.257 0.344 0.425 1.000 0.500 CA 1.545 13 residues pruned to eliminate duplicates Z: 6 4.542 2.033 -0.055 0.379 1.000 0.600 CA 1.202 6 residues pruned to eliminate duplicates Z: 21 14.643 2.240 0.170 0.423 0.900 0.350 CA 1.505 23 residues pruned to eliminate duplicates Z: 7 3.954 1.686 0.245 0.341 0.833 0.333 CA 1.097 7 residues pruned to eliminate duplicates Z: 14 14.781 2.300 0.352 0.438 0.846 0.538 N 1.662 14 residues pruned to eliminate duplicates Z: 26 12.513 2.189 0.133 0.404 0.840 0.440 CA 1.328 26 residues pruned to eliminate duplicates Z: 14 15.178 2.316 0.215 0.476 0.923 0.385 CA 1.660 14 residues pruned to eliminate duplicates Z: 15 14.128 2.252 0.415 0.438 0.786 0.500 CA 1.606 15 residues pruned to eliminate duplicates Z: 21 14.104 2.322 0.204 0.434 0.850 0.350 CA 1.421 21 residues pruned to eliminate duplicates Z: 27 14.767 2.168 0.221 0.386 0.885 0.462 CA 1.396 27 residues pruned to eliminate duplicates Z: 28 16.021 2.317 0.161 0.425 0.815 0.407 CA 1.521 29 residues pruned to eliminate duplicates Z: 9 5.105 1.598 0.258 0.484 0.875 0.500 CA 1.042 9 residues pruned to eliminate duplicates Z: 16 8.074 2.028 0.042 0.339 0.800 0.533 CB 1.470 15 residues pruned to eliminate duplicates Z: 6 5.050 1.821 0.346 0.331 0.800 0.400 C 1.386 7 residues pruned to eliminate duplicates Z: 6 4.397 1.945 0.154 0.352 0.800 0.200 CA 1.285 6 residues pruned to eliminate duplicates Z: 15 7.391 2.156 0.031 0.325 0.786 0.429 CA 1.371 14 residues pruned to eliminate duplicates 120 residues left after pruning, divided into chains as follows: A: 8 B: 13 C: 14 D: 39 E: 18 F: 28 CC for partial structure against native data = 11.83 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.646, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.680, Connect. = 0.725 for dens.mod. cycle 2 = 0.300, Contrast = 0.779, Connect. = 0.759 for dens.mod. cycle 3 = 0.300, Contrast = 0.789, Connect. = 0.761 for dens.mod. cycle 4 = 0.300, Contrast = 0.792, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.792, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.792, Connect. = 0.767 for dens.mod. cycle 7 = 0.300, Contrast = 0.791, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.790, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.789, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1548 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 186 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 19.312 2.307 0.228 0.844 0.933 0.667 CB 1.402 B: 16 20.246 2.196 0.296 0.786 0.933 0.533 CA 1.532 14 residues pruned to eliminate duplicates C: 18 25.705 2.256 0.519 0.822 0.941 0.529 CA 1.462 D: 8 16.104 2.395 0.216 0.820 1.000 0.714 CB 1.583 9 residues pruned to eliminate duplicates E: 17 16.707 2.291 0.267 0.847 0.875 0.625 CA 1.221 17 residues pruned to eliminate duplicates F: 15 14.506 2.272 0.313 0.433 0.857 0.286 CA 1.626 G: 13 20.343 2.166 0.344 0.790 0.917 0.667 CB 1.706 13 residues pruned to eliminate duplicates H: 14 12.651 2.261 0.231 0.405 0.846 0.385 CA 1.645 14 residues pruned to eliminate duplicates I: 13 24.036 2.332 0.448 0.849 1.000 0.667 CA 1.523 13 residues pruned to eliminate duplicates J: 14 14.321 2.049 0.335 0.482 0.923 0.385 N 1.602 K: 23 14.344 2.121 0.134 0.472 0.864 0.591 CA 1.515 8 residues pruned to eliminate duplicates L: 12 7.433 1.990 0.154 0.518 0.727 0.636 CA 1.318 12 residues pruned to eliminate duplicates M: 16 11.033 2.084 0.107 0.488 0.933 0.600 CA 1.339 N: 18 21.487 2.268 0.483 0.819 0.882 0.647 CA 1.331 18 residues pruned to eliminate duplicates O: 16 16.404 2.347 0.111 0.805 0.867 0.600 CA 1.437 16 residues pruned to eliminate duplicates P: 38 17.005 2.092 0.203 0.543 0.838 0.541 CA 1.271 38 residues pruned to eliminate duplicates Q: 17 23.121 2.166 0.521 0.822 0.938 0.562 CA 1.414 17 residues pruned to eliminate duplicates R: 27 21.698 2.265 0.259 0.621 0.923 0.769 CA 1.442 28 residues pruned to eliminate duplicates S: 17 22.873 2.329 0.571 0.887 0.750 0.375 CA 1.503 17 residues pruned to eliminate duplicates T: 10 4.009 1.817 0.095 0.349 0.778 0.333 CA 1.017 U: 23 23.959 2.111 0.395 0.839 1.000 0.545 CA 1.295 18 residues pruned to eliminate duplicates V: 15 10.077 1.938 0.133 0.449 0.857 0.429 CA 1.508 15 residues pruned to eliminate duplicates W: 16 11.758 2.060 0.248 0.601 0.867 0.533 CA 1.238 16 residues pruned to eliminate duplicates X: 13 11.489 1.984 0.369 0.457 0.833 0.667 CA 1.531 12 residues pruned to eliminate duplicates Y: 10 14.401 2.258 0.327 0.860 0.889 0.778 CA 1.326 10 residues pruned to eliminate duplicates Z: 15 22.928 2.369 0.503 0.863 0.857 0.357 CA 1.473 15 residues pruned to eliminate duplicates Z: 27 20.724 2.091 0.266 0.605 0.885 0.654 CB 1.570 27 residues pruned to eliminate duplicates Z: 18 12.107 2.056 0.224 0.517 0.882 0.529 CA 1.301 16 residues pruned to eliminate duplicates Z: 12 12.095 2.067 0.378 0.465 0.818 0.636 CB 1.621 14 residues pruned to eliminate duplicates Z: 12 15.744 2.272 0.308 0.615 1.000 0.545 CA 1.433 12 residues pruned to eliminate duplicates Z: 16 12.410 2.148 0.247 0.556 0.867 0.600 CA 1.307 17 residues pruned to eliminate duplicates Z: 15 12.596 2.176 0.229 0.522 0.929 0.714 CA 1.327 17 residues pruned to eliminate duplicates Z: 14 12.802 2.177 0.501 0.430 0.846 0.462 CA 1.381 14 residues pruned to eliminate duplicates Z: 15 11.199 2.049 0.202 0.498 0.929 0.643 CB 1.312 15 residues pruned to eliminate duplicates Z: 18 22.356 2.275 0.416 0.837 0.941 0.529 CA 1.337 18 residues pruned to eliminate duplicates Z: 13 15.605 2.244 0.266 0.638 1.000 0.750 CA 1.393 14 residues pruned to eliminate duplicates Z: 16 17.510 2.065 0.609 0.814 0.867 0.400 CA 1.195 15 residues pruned to eliminate duplicates Z: 8 7.283 2.098 0.076 0.420 1.000 0.714 CA 1.326 8 residues pruned to eliminate duplicates Z: 17 8.519 1.998 0.071 0.447 0.938 0.438 CA 1.121 17 residues pruned to eliminate duplicates Z: 14 9.980 2.186 0.270 0.379 0.846 0.385 CA 1.341 14 residues pruned to eliminate duplicates Z: 16 16.643 2.278 0.278 0.822 0.933 0.800 CA 1.196 16 residues pruned to eliminate duplicates Z: 21 11.540 2.151 0.092 0.486 0.800 0.450 CA 1.393 23 residues pruned to eliminate duplicates Z: 13 14.930 2.408 0.311 0.819 0.750 0.333 CA 1.380 13 residues pruned to eliminate duplicates Z: 31 14.932 1.877 0.291 0.465 0.800 0.467 CA 1.457 45 residues pruned to eliminate duplicates Z: 14 9.928 2.159 0.202 0.423 0.846 0.538 CA 1.358 14 residues pruned to eliminate duplicates Z: 9 4.029 2.022 -0.224 0.356 0.875 0.750 N 1.212 Z: 11 4.114 1.688 0.092 0.555 0.700 0.600 C 0.956 Z: 6 10.061 1.975 0.242 0.759 1.000 1.000 CA 1.457 Z: 15 9.422 2.087 0.097 0.494 0.857 0.571 CA 1.290 15 residues pruned to eliminate duplicates Z: 14 8.628 2.055 0.123 0.357 0.769 0.538 CB 1.572 14 residues pruned to eliminate duplicates Z: 20 11.166 2.138 0.303 0.476 0.789 0.421 CA 1.193 22 residues pruned to eliminate duplicates Z: 17 22.504 2.210 0.500 0.883 0.875 0.500 CA 1.402 17 residues pruned to eliminate duplicates Z: 10 13.575 2.155 0.486 0.577 0.778 0.556 CA 1.687 10 residues pruned to eliminate duplicates Z: 21 12.313 2.201 0.255 0.439 0.750 0.400 CA 1.417 21 residues pruned to eliminate duplicates Z: 6 5.744 1.754 0.118 0.629 1.000 0.600 CA 1.160 Z: 19 13.277 2.216 0.163 0.511 0.889 0.389 CA 1.350 19 residues pruned to eliminate duplicates Z: 8 15.041 2.241 0.731 0.908 1.000 0.714 CA 1.041 8 residues pruned to eliminate duplicates Z: 10 17.329 2.326 0.201 0.868 0.889 0.444 CA 1.700 10 residues pruned to eliminate duplicates Z: 12 14.543 2.209 0.123 0.785 0.909 0.545 CA 1.514 12 residues pruned to eliminate duplicates Z: 20 12.913 1.971 0.265 0.456 0.842 0.526 CB 1.475 14 residues pruned to eliminate duplicates Z: 17 17.810 2.289 0.154 0.799 1.000 0.562 CA 1.298 17 residues pruned to eliminate duplicates Z: 15 9.749 2.141 0.041 0.414 0.929 0.357 CA 1.377 7 residues pruned to eliminate duplicates Z: 7 10.410 2.350 0.390 0.864 0.833 0.500 CA 1.144 7 residues pruned to eliminate duplicates Z: 12 18.731 2.381 0.339 0.825 0.909 0.545 CA 1.470 12 residues pruned to eliminate duplicates Z: 18 15.718 2.208 0.275 0.833 0.941 0.706 CA 1.080 18 residues pruned to eliminate duplicates Z: 9 5.701 2.138 0.206 0.643 0.750 0.375 CB 0.912 9 residues pruned to eliminate duplicates Z: 14 15.286 2.078 0.221 0.622 1.000 0.769 CA 1.490 14 residues pruned to eliminate duplicates Z: 7 3.392 1.657 -0.087 0.322 1.000 0.500 CB 1.113 8 residues pruned to eliminate duplicates Z: 13 14.315 2.174 0.197 0.791 1.000 0.667 CA 1.230 13 residues pruned to eliminate duplicates Z: 6 3.851 1.979 0.178 0.567 1.000 0.400 CA 0.693 6 residues pruned to eliminate duplicates Z: 19 10.391 1.923 0.169 0.499 0.778 0.722 CB 1.403 19 residues pruned to eliminate duplicates Z: 19 14.837 2.007 0.414 0.729 1.000 0.667 CA 1.003 19 residues pruned to eliminate duplicates Z: 14 6.268 1.790 0.029 0.452 0.769 0.615 CB 1.289 14 residues pruned to eliminate duplicates Z: 19 11.921 2.183 0.308 0.381 0.778 0.444 CA 1.436 19 residues pruned to eliminate duplicates Z: 17 24.118 2.306 0.552 0.850 0.938 0.688 CA 1.331 17 residues pruned to eliminate duplicates Z: 6 3.436 1.430 0.367 0.355 0.800 0.600 CB 1.150 Z: 17 13.337 2.249 0.002 0.449 0.875 0.625 CA 1.782 17 residues pruned to eliminate duplicates Z: 6 2.491 1.443 0.443 0.546 0.800 0.200 C 0.639 Z: 20 15.943 2.061 0.339 0.679 0.895 0.632 CA 1.256 20 residues pruned to eliminate duplicates Z: 9 12.966 2.084 0.504 0.887 0.875 0.750 CA 1.205 9 residues pruned to eliminate duplicates Z: 19 19.884 1.962 0.635 0.862 0.889 0.556 CA 1.207 19 residues pruned to eliminate duplicates Z: 15 5.761 1.883 0.071 0.344 0.857 0.714 N 1.056 9 residues pruned to eliminate duplicates Z: 15 8.852 2.016 0.191 0.398 0.786 0.357 CB 1.396 15 residues pruned to eliminate duplicates Z: 13 13.822 1.930 0.383 0.647 1.000 0.500 CA 1.302 6 residues pruned to eliminate duplicates Z: 11 14.064 2.180 0.558 0.834 0.900 0.700 CA 1.091 11 residues pruned to eliminate duplicates Z: 14 13.277 2.189 0.469 0.748 0.846 0.385 CA 1.084 14 residues pruned to eliminate duplicates Z: 17 6.811 1.997 0.272 0.300 0.625 0.562 CA 1.341 17 residues pruned to eliminate duplicates Z: 6 4.367 1.762 0.339 0.561 0.800 0.600 CB 0.975 5 residues pruned to eliminate duplicates Z: 17 13.043 2.166 0.196 0.761 0.938 0.812 CA 1.064 17 residues pruned to eliminate duplicates Z: 7 3.195 1.679 -0.245 0.488 1.000 0.667 N 1.042 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 7.849 2.293 -0.042 0.392 0.875 0.500 CB 1.618 9 residues pruned to eliminate duplicates Z: 7 5.418 1.921 0.455 0.442 1.000 0.833 CB 0.840 7 residues pruned to eliminate duplicates Z: 11 8.502 2.161 -0.012 0.318 1.000 0.400 CB 1.540 10 residues pruned to eliminate duplicates Z: 8 8.230 1.828 0.681 0.395 0.857 0.571 CB 1.320 8 residues pruned to eliminate duplicates Z: 13 17.941 2.159 0.315 0.577 1.000 0.500 N 1.695 13 residues pruned to eliminate duplicates Z: 6 8.026 1.783 0.458 0.586 1.000 0.600 N 1.271 6 residues pruned to eliminate duplicates Z: 13 13.748 2.182 0.226 0.576 0.833 0.500 CA 1.654 13 residues pruned to eliminate duplicates Z: 13 12.945 2.143 0.307 0.555 0.750 0.333 CB 1.687 13 residues pruned to eliminate duplicates Z: 8 8.003 1.902 0.123 0.734 0.714 0.286 N 1.607 8 residues pruned to eliminate duplicates Z: 16 14.482 2.138 0.209 0.542 0.933 0.667 CA 1.488 16 residues pruned to eliminate duplicates Z: 14 13.646 2.246 0.227 0.586 0.846 0.769 CA 1.495 14 residues pruned to eliminate duplicates Z: 15 14.106 2.179 0.162 0.606 0.929 0.714 CA 1.450 15 residues pruned to eliminate duplicates Z: 15 14.788 2.190 0.205 0.610 0.929 0.786 CA 1.452 15 residues pruned to eliminate duplicates Z: 15 12.598 2.211 0.147 0.533 0.929 0.571 CA 1.384 15 residues pruned to eliminate duplicates Z: 17 14.320 2.099 0.326 0.539 0.875 0.688 CA 1.415 16 residues pruned to eliminate duplicates Z: 7 3.823 1.883 0.247 0.350 0.667 0.500 CB 1.173 7 residues pruned to eliminate duplicates Z: 21 12.939 2.001 0.302 0.440 0.800 0.600 CA 1.476 21 residues pruned to eliminate duplicates Z: 17 11.799 2.005 0.244 0.535 0.875 0.625 CB 1.306 17 residues pruned to eliminate duplicates Z: 16 11.847 2.154 0.219 0.511 0.867 0.600 CA 1.329 16 residues pruned to eliminate duplicates Z: 27 19.517 2.151 0.351 0.558 0.962 0.577 CA 1.295 27 residues pruned to eliminate duplicates Z: 15 11.483 2.013 0.101 0.489 0.857 0.571 CA 1.634 14 residues pruned to eliminate duplicates Z: 6 4.032 1.960 0.003 0.372 0.800 0.800 CA 1.316 6 residues pruned to eliminate duplicates Z: 13 12.853 2.165 0.217 0.567 0.833 0.750 CA 1.584 13 residues pruned to eliminate duplicates Z: 7 3.843 1.691 0.640 0.192 0.667 0.333 N 1.226 7 residues pruned to eliminate duplicates Z: 27 19.968 2.303 0.160 0.616 0.846 0.615 CA 1.552 27 residues pruned to eliminate duplicates Z: 15 10.453 2.087 0.265 0.445 0.786 0.571 CA 1.426 15 residues pruned to eliminate duplicates Z: 23 21.847 2.305 0.322 0.525 0.955 0.636 CA 1.562 23 residues pruned to eliminate duplicates Z: 37 31.014 2.216 0.489 0.679 0.944 0.611 CA 1.407 37 residues pruned to eliminate duplicates Z: 27 22.535 2.266 0.334 0.577 0.923 0.538 CA 1.470 27 residues pruned to eliminate duplicates Z: 8 14.188 2.462 0.182 0.765 0.857 0.571 CB 1.699 8 residues pruned to eliminate duplicates Z: 27 20.744 2.274 0.148 0.597 0.923 0.615 CA 1.538 27 residues pruned to eliminate duplicates Z: 22 17.600 2.171 0.215 0.682 1.000 0.667 CA 1.232 22 residues pruned to eliminate duplicates Z: 39 22.955 2.185 0.135 0.629 0.921 0.605 CA 1.444 39 residues pruned to eliminate duplicates Z: 42 25.822 2.077 0.312 0.658 0.902 0.585 CA 1.416 42 residues pruned to eliminate duplicates Z: 27 22.124 2.241 0.269 0.623 0.923 0.577 CA 1.473 27 residues pruned to eliminate duplicates Z: 31 21.871 2.217 0.277 0.610 0.933 0.800 CA 1.361 31 residues pruned to eliminate duplicates Z: 8 6.954 1.981 0.357 0.583 1.000 0.714 CA 0.903 8 residues pruned to eliminate duplicates Z: 13 12.523 2.154 0.243 0.790 1.000 0.750 CA 1.047 13 residues pruned to eliminate duplicates Z: 38 23.083 2.169 0.168 0.672 0.865 0.595 CA 1.478 38 residues pruned to eliminate duplicates Z: 6 3.586 1.968 0.335 0.595 1.000 0.600 CA 0.557 6 residues pruned to eliminate duplicates Z: 33 21.820 2.202 0.210 0.605 0.875 0.594 CA 1.498 33 residues pruned to eliminate duplicates Z: 35 27.960 2.229 0.345 0.642 0.882 0.529 CA 1.588 35 residues pruned to eliminate duplicates Z: 38 21.739 2.153 0.358 0.635 0.784 0.568 CA 1.375 38 residues pruned to eliminate duplicates Z: 39 23.116 2.103 0.330 0.621 0.842 0.447 CA 1.420 39 residues pruned to eliminate duplicates Z: 19 15.902 1.991 0.590 0.715 0.889 0.556 CA 1.096 19 residues pruned to eliminate duplicates Z: 22 18.990 2.108 0.378 0.786 0.857 0.476 CA 1.294 21 residues pruned to eliminate duplicates Z: 24 25.064 2.215 0.361 0.834 0.957 0.565 CA 1.359 24 residues pruned to eliminate duplicates Z: 9 8.318 1.972 0.176 0.579 0.875 0.625 CA 1.343 9 residues pruned to eliminate duplicates Z: 17 19.428 2.114 0.520 0.845 0.875 0.625 CA 1.284 17 residues pruned to eliminate duplicates Z: 9 8.400 1.891 0.326 0.600 0.875 0.500 CA 1.230 9 residues pruned to eliminate duplicates Z: 9 8.249 1.908 0.407 0.600 0.750 0.625 CA 1.317 9 residues pruned to eliminate duplicates Z: 9 12.676 2.063 0.507 0.650 0.875 0.750 CB 1.433 9 residues pruned to eliminate duplicates Z: 18 33.191 2.312 0.659 0.832 1.000 0.353 CA 1.575 18 residues pruned to eliminate duplicates Z: 8 21.561 2.445 0.340 0.872 1.000 0.429 N 1.813 8 residues pruned to eliminate duplicates Z: 19 21.510 2.257 0.463 0.749 0.833 0.333 CB 1.475 19 residues pruned to eliminate duplicates Z: 19 24.658 2.232 0.622 0.721 0.944 0.389 CA 1.392 19 residues pruned to eliminate duplicates Z: 16 21.288 2.300 0.588 0.850 0.933 0.533 CA 1.194 16 residues pruned to eliminate duplicates Z: 18 19.664 2.276 0.345 0.780 0.882 0.471 CA 1.380 18 residues pruned to eliminate duplicates Z: 37 22.240 2.116 0.403 0.546 0.806 0.472 CA 1.481 55 residues pruned to eliminate duplicates Z: 16 24.533 2.309 0.742 0.755 0.867 0.400 CA 1.448 Z: 17 20.618 2.326 0.415 0.821 0.938 0.562 CA 1.265 18 residues pruned to eliminate duplicates Z: 14 24.280 2.333 0.538 0.853 0.923 0.538 CA 1.503 12 residues pruned to eliminate duplicates Z: 17 14.951 2.314 0.242 0.851 0.812 0.625 CA 1.185 17 residues pruned to eliminate duplicates Z: 20 17.230 2.169 0.463 0.705 0.842 0.579 CA 1.227 20 residues pruned to eliminate duplicates Z: 20 21.941 2.220 0.520 0.705 0.947 0.421 CA 1.307 20 residues pruned to eliminate duplicates Z: 18 20.362 2.167 0.704 0.749 0.882 0.294 CA 1.214 19 residues pruned to eliminate duplicates Z: 19 29.894 2.214 0.785 0.831 1.000 0.667 CA 1.340 16 residues pruned to eliminate duplicates Z: 19 19.626 2.104 0.771 0.738 0.722 0.278 CA 1.388 18 residues pruned to eliminate duplicates Z: 6 3.666 1.880 0.177 0.369 0.800 0.400 CA 1.066 6 residues pruned to eliminate duplicates Z: 14 13.426 2.280 0.364 0.410 0.846 0.462 CA 1.555 14 residues pruned to eliminate duplicates Z: 14 12.975 2.275 0.398 0.395 0.846 0.615 CA 1.493 14 residues pruned to eliminate duplicates Z: 13 13.716 2.339 0.219 0.416 0.917 0.500 CA 1.654 13 residues pruned to eliminate duplicates Z: 13 14.776 2.336 0.437 0.517 0.750 0.583 CA 1.666 13 residues pruned to eliminate duplicates Z: 12 13.068 2.243 0.237 0.590 0.909 0.727 CA 1.433 12 residues pruned to eliminate duplicates Z: 16 11.125 2.219 0.306 0.428 0.733 0.333 CA 1.456 16 residues pruned to eliminate duplicates Z: 20 11.581 2.224 0.193 0.419 0.789 0.421 CA 1.379 20 residues pruned to eliminate duplicates Z: 22 16.613 2.137 0.397 0.455 0.905 0.381 CA 1.406 22 residues pruned to eliminate duplicates Z: 29 15.124 2.247 0.169 0.401 0.821 0.357 CA 1.471 29 residues pruned to eliminate duplicates Z: 7 4.625 1.807 0.089 0.393 0.833 0.667 CB 1.289 7 residues pruned to eliminate duplicates Z: 7 4.502 2.286 -0.053 0.146 0.833 0.000 CA 1.577 7 residues pruned to eliminate duplicates Z: 13 7.441 2.283 -0.165 0.386 0.917 0.417 CA 1.388 13 residues pruned to eliminate duplicates Z: 18 7.934 1.995 -0.042 0.306 0.882 0.353 CA 1.415 18 residues pruned to eliminate duplicates Z: 8 4.884 2.315 -0.065 0.174 0.857 0.429 CA 1.475 8 residues pruned to eliminate duplicates Z: 8 4.719 2.304 -0.096 0.161 0.857 0.286 CA 1.511 8 residues pruned to eliminate duplicates 121 residues left after pruning, divided into chains as follows: A: 13 B: 20 C: 39 D: 20 E: 29 CC for partial structure against native data = 11.75 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.635, Connect. = 0.723 for dens.mod. cycle 1 = 0.300, Contrast = 0.672, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.771, Connect. = 0.758 for dens.mod. cycle 3 = 0.300, Contrast = 0.784, Connect. = 0.762 for dens.mod. cycle 4 = 0.300, Contrast = 0.789, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.791, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.792, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.792, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.791, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.790, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1532 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 185 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 16.226 2.279 0.344 0.872 0.857 0.571 CA 1.204 B: 21 18.051 2.069 0.295 0.862 0.950 0.600 CA 1.164 C: 18 18.549 2.133 0.237 0.774 0.941 0.529 CA 1.422 16 residues pruned to eliminate duplicates D: 20 18.101 2.221 0.252 0.738 0.895 0.632 CA 1.349 20 residues pruned to eliminate duplicates E: 15 18.994 2.272 0.150 0.883 1.000 0.929 CA 1.405 12 residues pruned to eliminate duplicates F: 8 7.983 2.187 0.162 0.302 1.000 0.429 CA 1.481 G: 17 20.802 2.266 0.611 0.803 0.750 0.375 CA 1.458 17 residues pruned to eliminate duplicates H: 13 21.799 2.063 0.492 0.788 1.000 0.750 CB 1.588 13 residues pruned to eliminate duplicates I: 28 11.743 2.203 0.135 0.312 0.815 0.259 CA 1.366 J: 14 5.326 1.975 0.333 0.224 0.615 0.308 CB 1.260 14 residues pruned to eliminate duplicates K: 12 16.863 2.320 0.065 0.851 1.000 0.818 CA 1.522 12 residues pruned to eliminate duplicates L: 20 13.041 2.148 0.202 0.382 0.895 0.526 CB 1.468 M: 29 19.691 2.130 0.227 0.594 0.893 0.679 CA 1.457 16 residues pruned to eliminate duplicates N: 30 23.002 2.236 0.189 0.631 0.931 0.621 CA 1.526 30 residues pruned to eliminate duplicates O: 13 8.463 2.001 0.148 0.532 0.750 0.417 CB 1.374 7 residues pruned to eliminate duplicates P: 23 22.220 2.160 0.288 0.838 0.909 0.591 CB 1.401 23 residues pruned to eliminate duplicates Q: 25 20.535 2.071 0.157 0.854 1.000 0.792 CA 1.292 25 residues pruned to eliminate duplicates R: 16 20.397 2.244 0.450 0.863 1.000 0.667 CA 1.187 16 residues pruned to eliminate duplicates S: 19 20.699 2.215 0.560 0.756 0.833 0.667 CA 1.349 19 residues pruned to eliminate duplicates T: 19 19.144 2.201 0.436 0.804 0.833 0.333 CA 1.313 16 residues pruned to eliminate duplicates U: 18 19.419 2.211 0.551 0.831 0.765 0.412 CA 1.350 18 residues pruned to eliminate duplicates V: 7 5.858 1.995 0.223 0.373 0.833 0.500 CA 1.347 7 residues pruned to eliminate duplicates W: 16 20.167 2.061 0.736 0.868 0.867 0.600 CA 1.228 16 residues pruned to eliminate duplicates X: 7 10.174 1.888 0.133 0.874 1.000 1.000 CA 1.413 6 residues pruned to eliminate duplicates Y: 17 23.451 2.071 0.639 0.848 0.938 0.500 CA 1.366 17 residues pruned to eliminate duplicates Z: 19 12.512 2.138 0.177 0.437 0.833 0.556 CB 1.502 20 residues pruned to eliminate duplicates Z: 9 8.505 1.910 0.362 0.831 1.000 0.750 CB 0.868 Z: 18 14.512 2.284 0.121 0.830 0.706 0.353 CA 1.465 18 residues pruned to eliminate duplicates Z: 20 14.599 2.211 0.273 0.413 0.842 0.632 CB 1.548 19 residues pruned to eliminate duplicates Z: 24 16.337 2.118 0.243 0.615 0.870 0.609 CA 1.335 24 residues pruned to eliminate duplicates Z: 7 4.506 2.052 0.157 0.461 0.667 0.500 CA 1.210 7 residues pruned to eliminate duplicates Z: 18 17.611 2.285 0.283 0.828 0.765 0.412 CA 1.434 18 residues pruned to eliminate duplicates Z: 22 21.588 2.225 0.209 0.843 0.905 0.667 CA 1.441 22 residues pruned to eliminate duplicates Z: 15 15.096 2.150 0.368 0.473 0.929 0.714 CA 1.519 14 residues pruned to eliminate duplicates Z: 7 7.644 2.353 -0.157 0.860 0.833 0.667 CA 1.388 7 residues pruned to eliminate duplicates Z: 9 6.438 1.703 0.743 0.412 0.750 0.500 CA 1.121 Z: 24 12.664 2.103 0.057 0.405 0.870 0.478 CA 1.510 23 residues pruned to eliminate duplicates Z: 12 13.554 2.139 0.247 0.544 0.818 0.636 CA 1.795 12 residues pruned to eliminate duplicates Z: 27 17.638 2.077 0.295 0.533 0.885 0.500 CA 1.407 27 residues pruned to eliminate duplicates Z: 11 12.753 2.199 0.207 0.761 1.000 0.700 CA 1.205 11 residues pruned to eliminate duplicates Z: 19 10.710 2.160 0.075 0.450 0.833 0.500 CB 1.373 19 residues pruned to eliminate duplicates Z: 26 12.803 2.134 0.296 0.387 0.760 0.480 CA 1.373 30 residues pruned to eliminate duplicates Z: 20 17.771 2.246 -0.011 0.846 1.000 0.737 CA 1.364 20 residues pruned to eliminate duplicates Z: 20 12.867 2.106 0.233 0.402 0.842 0.579 CA 1.497 20 residues pruned to eliminate duplicates Z: 7 9.058 2.362 0.281 0.850 0.667 0.667 CA 1.358 7 residues pruned to eliminate duplicates Z: 7 5.226 1.843 -0.013 0.597 1.000 0.667 CA 1.069 5 residues pruned to eliminate duplicates Z: 28 16.202 2.217 0.208 0.401 0.926 0.444 CA 1.395 25 residues pruned to eliminate duplicates Z: 13 11.730 2.204 0.174 0.730 0.667 0.333 CA 1.597 13 residues pruned to eliminate duplicates Z: 8 7.635 1.895 0.167 0.732 1.000 0.429 CB 1.059 Z: 15 17.267 2.067 0.402 0.513 0.929 0.571 CA 1.693 15 residues pruned to eliminate duplicates Z: 18 10.986 2.023 0.195 0.476 0.882 0.588 CA 1.280 18 residues pruned to eliminate duplicates Z: 21 13.310 2.171 0.095 0.417 0.850 0.600 CA 1.607 20 residues pruned to eliminate duplicates Z: 15 10.581 2.210 -0.071 0.454 1.000 0.571 CA 1.443 16 residues pruned to eliminate duplicates Z: 20 11.533 2.010 0.184 0.375 0.789 0.526 CB 1.609 20 residues pruned to eliminate duplicates Z: 10 3.854 1.861 0.231 0.490 0.889 0.667 CB 0.637 Z: 16 15.513 2.194 0.136 0.835 1.000 0.533 CB 1.203 16 residues pruned to eliminate duplicates Z: 28 13.437 2.217 0.078 0.420 0.815 0.407 CA 1.444 28 residues pruned to eliminate duplicates Z: 14 12.816 2.184 0.400 0.429 0.846 0.615 CB 1.480 14 residues pruned to eliminate duplicates Z: 16 16.833 2.311 0.214 0.819 0.933 0.467 CA 1.259 16 residues pruned to eliminate duplicates Z: 24 21.518 2.106 0.477 0.871 0.870 0.478 CB 1.210 24 residues pruned to eliminate duplicates Z: 10 18.222 2.329 0.612 0.804 0.778 0.556 CA 1.595 11 residues pruned to eliminate duplicates Z: 6 3.217 1.488 0.135 0.720 1.000 0.800 CB 0.699 Z: 17 22.039 2.078 0.409 0.874 1.000 0.812 CA 1.369 17 residues pruned to eliminate duplicates Z: 6 3.800 1.830 -0.269 0.616 1.000 0.800 CB 1.139 Z: 15 11.168 2.095 0.037 0.455 0.929 0.571 CA 1.549 15 residues pruned to eliminate duplicates Z: 13 11.662 2.047 0.218 0.562 0.833 0.250 N 1.525 14 residues pruned to eliminate duplicates Z: 20 19.259 2.144 0.357 0.764 0.895 0.474 CA 1.343 20 residues pruned to eliminate duplicates Z: 7 4.470 1.923 -0.054 0.400 0.833 0.167 CA 1.339 4 residues pruned to eliminate duplicates 7 1.574 1.130 0.855 0.281 0.833 0.500 N 0.471 ? Z: 7 5.860 1.890 -0.174 0.739 1.000 0.833 CB 1.237 6 residues pruned to eliminate duplicates Z: 9 3.933 1.629 0.296 0.358 0.750 0.375 CB 1.024 Z: 12 11.639 1.928 0.174 0.593 1.000 0.545 CA 1.419 11 residues pruned to eliminate duplicates Z: 21 10.670 1.984 0.220 0.402 0.800 0.450 CA 1.366 21 residues pruned to eliminate duplicates Z: 14 20.824 2.145 0.640 0.843 0.923 0.538 CA 1.324 14 residues pruned to eliminate duplicates Z: 14 10.226 2.007 0.058 0.659 0.923 0.769 CA 1.249 14 residues pruned to eliminate duplicates Z: 7 3.989 1.549 0.109 0.388 1.000 0.333 C 1.067 Z: 10 8.777 2.112 0.053 0.609 0.778 0.333 CA 1.526 10 residues pruned to eliminate duplicates Z: 20 12.465 2.229 0.207 0.479 0.737 0.316 CA 1.474 32 residues pruned to eliminate duplicates Z: 12 8.278 1.819 0.121 0.622 0.818 0.455 N 1.334 11 residues pruned to eliminate duplicates Z: 17 18.456 2.164 0.481 0.743 0.938 0.562 CA 1.236 17 residues pruned to eliminate duplicates Z: 18 19.681 2.077 0.471 0.867 0.882 0.824 CB 1.295 18 residues pruned to eliminate duplicates Z: 20 8.485 2.030 0.138 0.322 0.842 0.632 CB 1.217 20 residues pruned to eliminate duplicates Z: 21 12.716 1.996 0.233 0.499 0.900 0.600 CB 1.284 21 residues pruned to eliminate duplicates Z: 13 11.379 2.252 0.210 0.756 0.917 0.583 CB 1.047 13 residues pruned to eliminate duplicates Z: 9 7.750 2.084 0.019 0.383 1.000 0.375 CA 1.461 9 residues pruned to eliminate duplicates Z: 22 17.204 2.139 0.152 0.601 0.905 0.714 CA 1.528 22 residues pruned to eliminate duplicates Z: 19 26.225 2.204 0.571 0.796 0.944 0.556 CA 1.459 20 residues pruned to eliminate duplicates Z: 19 18.496 2.182 0.447 0.788 0.833 0.389 CA 1.287 19 residues pruned to eliminate duplicates Z: 12 11.469 2.155 0.254 0.748 0.818 0.636 CA 1.252 12 residues pruned to eliminate duplicates 6 0.455 1.556 -0.128 0.297 0.800 0.400 CA 0.235 ? Z: 6 4.261 1.573 0.021 0.641 1.000 0.800 C 1.040 Z: 13 9.191 2.008 0.261 0.437 0.917 0.667 CB 1.219 13 residues pruned to eliminate duplicates Z: 8 4.534 1.703 -0.008 0.704 1.000 0.857 CB 0.843 7 residues pruned to eliminate duplicates Z: 20 17.598 2.091 0.507 0.700 0.947 0.684 CA 1.127 20 residues pruned to eliminate duplicates Z: 19 11.344 2.044 0.211 0.446 0.889 0.556 CB 1.285 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 12.690 2.037 0.219 0.500 0.929 0.643 N 1.471 15 residues pruned to eliminate duplicates Z: 9 7.944 1.593 0.531 0.554 1.000 0.500 N 1.093 9 residues pruned to eliminate duplicates Z: 14 16.189 2.133 0.367 0.563 0.923 0.538 N 1.570 15 residues pruned to eliminate duplicates Z: 6 7.117 1.909 0.231 0.720 0.800 0.400 CA 1.388 6 residues pruned to eliminate duplicates Z: 13 15.095 2.047 0.403 0.532 1.000 0.583 CA 1.471 13 residues pruned to eliminate duplicates Z: 13 10.684 2.072 0.226 0.542 0.750 0.583 CB 1.554 13 residues pruned to eliminate duplicates Z: 6 3.855 1.832 -0.017 0.532 0.600 0.400 N 1.546 6 residues pruned to eliminate duplicates Z: 26 17.458 2.203 0.219 0.493 0.840 0.600 CA 1.559 26 residues pruned to eliminate duplicates Z: 8 9.959 2.274 0.142 0.688 0.857 0.714 CB 1.423 8 residues pruned to eliminate duplicates Z: 34 21.612 2.083 0.393 0.558 0.909 0.697 CA 1.348 34 residues pruned to eliminate duplicates Z: 23 20.786 2.216 0.276 0.613 0.909 0.727 CA 1.548 23 residues pruned to eliminate duplicates Z: 17 16.736 2.160 0.076 0.848 1.000 0.562 CA 1.336 17 residues pruned to eliminate duplicates Z: 26 25.943 2.206 0.337 0.789 0.960 0.640 CA 1.421 26 residues pruned to eliminate duplicates Z: 51 32.910 2.166 0.337 0.689 0.900 0.520 CA 1.501 51 residues pruned to eliminate duplicates Z: 25 21.766 2.160 0.308 0.851 0.917 0.708 CA 1.270 25 residues pruned to eliminate duplicates Z: 33 24.986 2.192 0.363 0.577 0.938 0.688 CA 1.464 33 residues pruned to eliminate duplicates Z: 13 20.848 2.387 0.258 0.779 1.000 0.667 CB 1.567 13 residues pruned to eliminate duplicates Z: 13 15.280 2.297 0.325 0.800 0.833 0.667 CA 1.338 13 residues pruned to eliminate duplicates Z: 36 26.619 2.231 0.306 0.623 0.914 0.629 CA 1.504 36 residues pruned to eliminate duplicates Z: 38 26.887 2.136 0.322 0.596 0.919 0.486 CA 1.554 38 residues pruned to eliminate duplicates Z: 16 15.311 1.914 0.374 0.767 0.933 0.600 CA 1.272 16 residues pruned to eliminate duplicates Z: 16 19.076 2.135 0.548 0.831 0.867 0.400 CA 1.291 16 residues pruned to eliminate duplicates Z: 30 27.327 2.264 0.466 0.604 0.897 0.379 CA 1.545 30 residues pruned to eliminate duplicates Z: 15 17.276 2.119 0.451 0.796 1.000 0.643 CA 1.159 15 residues pruned to eliminate duplicates Z: 14 14.877 1.988 0.902 0.613 0.846 0.308 CB 1.159 14 residues pruned to eliminate duplicates Z: 40 25.070 2.130 0.327 0.659 0.846 0.410 CA 1.449 40 residues pruned to eliminate duplicates Z: 20 22.722 2.166 0.604 0.839 0.895 0.474 CA 1.253 20 residues pruned to eliminate duplicates Z: 25 20.418 2.143 0.179 0.830 0.958 0.667 CA 1.295 25 residues pruned to eliminate duplicates Z: 19 21.576 2.037 0.677 0.761 0.944 0.556 CA 1.250 17 residues pruned to eliminate duplicates Z: 25 25.025 2.137 0.401 0.849 0.958 0.583 CA 1.319 25 residues pruned to eliminate duplicates Z: 11 7.336 1.623 0.413 0.503 0.800 0.600 CB 1.261 11 residues pruned to eliminate duplicates Z: 9 9.481 1.838 0.597 0.636 0.875 0.750 CA 1.149 9 residues pruned to eliminate duplicates Z: 9 8.055 1.874 0.256 0.658 0.875 0.625 CA 1.195 9 residues pruned to eliminate duplicates Z: 20 20.460 2.158 0.410 0.732 0.947 0.579 CA 1.322 20 residues pruned to eliminate duplicates Z: 18 20.132 2.297 0.530 0.750 0.882 0.412 CA 1.260 18 residues pruned to eliminate duplicates Z: 27 24.484 2.209 0.474 0.628 0.885 0.500 CA 1.477 27 residues pruned to eliminate duplicates Z: 18 23.541 2.358 0.455 0.790 0.882 0.588 CA 1.462 18 residues pruned to eliminate duplicates Z: 29 22.639 2.200 0.535 0.607 0.857 0.571 CA 1.334 29 residues pruned to eliminate duplicates Z: 33 22.551 2.154 0.312 0.598 0.844 0.469 CA 1.522 33 residues pruned to eliminate duplicates Z: 15 14.506 2.257 0.218 0.752 0.929 0.643 CA 1.213 15 residues pruned to eliminate duplicates Z: 42 32.601 2.204 0.398 0.725 0.951 0.610 CA 1.417 42 residues pruned to eliminate duplicates Z: 20 20.811 2.209 0.400 0.776 0.895 0.474 CA 1.352 19 residues pruned to eliminate duplicates Z: 20 18.635 2.260 0.456 0.786 0.789 0.526 CA 1.280 20 residues pruned to eliminate duplicates Z: 39 29.372 2.175 0.542 0.662 0.974 0.474 CA 1.256 39 residues pruned to eliminate duplicates Z: 20 22.933 2.251 0.638 0.760 0.842 0.421 CA 1.345 20 residues pruned to eliminate duplicates Z: 23 18.966 2.103 0.555 0.690 0.864 0.500 CA 1.203 23 residues pruned to eliminate duplicates Z: 21 24.182 2.077 0.740 0.738 0.900 0.450 CA 1.343 21 residues pruned to eliminate duplicates Z: 19 15.506 2.183 0.463 0.750 0.722 0.333 CA 1.267 19 residues pruned to eliminate duplicates Z: 22 20.645 2.108 0.480 0.680 0.905 0.524 CA 1.352 22 residues pruned to eliminate duplicates Z: 20 23.617 2.202 0.667 0.766 0.895 0.316 CA 1.303 20 residues pruned to eliminate duplicates Z: 20 21.002 2.243 0.660 0.754 0.737 0.421 CA 1.400 20 residues pruned to eliminate duplicates Z: 10 3.760 2.026 -0.016 0.209 0.778 0.111 CA 1.141 6 residues pruned to eliminate duplicates Z: 6 4.773 2.041 -0.025 0.353 1.000 0.000 CA 1.257 6 residues pruned to eliminate duplicates Z: 14 14.168 2.274 0.397 0.427 0.846 0.308 CA 1.577 14 residues pruned to eliminate duplicates Z: 12 14.226 2.341 0.343 0.464 0.909 0.273 CA 1.558 12 residues pruned to eliminate duplicates Z: 31 14.938 2.193 0.096 0.370 0.900 0.433 CA 1.450 30 residues pruned to eliminate duplicates Z: 6 4.802 1.791 0.568 0.437 0.800 0.800 CA 1.021 6 residues pruned to eliminate duplicates Z: 30 16.856 2.240 0.155 0.413 0.862 0.483 CA 1.537 32 residues pruned to eliminate duplicates Z: 6 2.455 1.920 -0.337 0.276 1.000 0.600 CA 1.112 6 residues pruned to eliminate duplicates Z: 8 7.711 2.231 0.033 0.239 1.000 0.429 CA 1.709 8 residues pruned to eliminate duplicates Z: 6 2.574 1.904 -0.087 0.365 0.800 0.000 N 0.957 6 residues pruned to eliminate duplicates Z: 7 5.888 2.322 0.104 0.133 0.833 0.333 CA 1.777 7 residues pruned to eliminate duplicates Z: 10 7.230 2.040 0.113 0.198 0.889 0.444 CA 1.713 10 residues pruned to eliminate duplicates Z: 7 5.567 2.338 -0.015 0.145 0.833 0.167 CA 1.837 7 residues pruned to eliminate duplicates 123 residues left after pruning, divided into chains as follows: A: 21 B: 14 C: 19 D: 39 E: 30 CC for partial structure against native data = 12.67 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.631, Connect. = 0.724 for dens.mod. cycle 1 = 0.300, Contrast = 0.669, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.772, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.784, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.788, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.791, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.792, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.792, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.792, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.792, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1535 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 192 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 10.865 2.203 0.138 0.779 0.875 0.750 CB 1.369 B: 19 15.443 2.163 0.299 0.765 0.778 0.556 CA 1.317 C: 14 16.414 2.310 0.509 0.855 0.923 0.538 CA 1.044 18 residues pruned to eliminate duplicates D: 13 13.833 2.286 0.142 0.785 0.917 0.583 CA 1.300 6 residues pruned to eliminate duplicates E: 19 13.936 2.124 0.349 0.776 0.778 0.556 CA 1.155 19 residues pruned to eliminate duplicates F: 14 11.276 2.225 0.035 0.539 0.846 0.615 N 1.546 G: 25 21.059 2.018 0.259 0.830 0.958 0.667 CA 1.327 16 residues pruned to eliminate duplicates H: 17 17.755 2.201 0.468 0.776 0.750 0.438 CA 1.435 13 residues pruned to eliminate duplicates I: 14 8.731 2.270 0.047 0.382 0.692 0.385 CA 1.669 J: 22 10.856 2.130 0.112 0.348 0.810 0.524 CB 1.458 K: 19 13.598 2.156 0.251 0.764 0.833 0.444 CA 1.129 19 residues pruned to eliminate duplicates L: 15 13.528 2.357 0.098 0.795 0.857 0.500 CA 1.259 15 residues pruned to eliminate duplicates M: 7 5.655 1.872 0.194 0.709 0.833 0.667 CB 1.026 7 residues pruned to eliminate duplicates N: 14 8.119 2.046 -0.028 0.588 0.769 0.615 N 1.354 14 residues pruned to eliminate duplicates O: 12 10.181 2.279 0.148 0.408 0.818 0.636 CA 1.580 P: 16 22.263 2.364 0.554 0.808 0.733 0.200 CA 1.632 17 residues pruned to eliminate duplicates Q: 17 9.356 1.924 0.291 0.385 0.750 0.438 CA 1.418 12 residues pruned to eliminate duplicates R: 10 11.673 2.053 0.427 0.713 0.889 0.556 CB 1.232 10 residues pruned to eliminate duplicates S: 6 6.054 1.830 0.285 0.763 0.800 0.800 N 1.140 T: 24 21.976 2.142 0.199 0.874 0.913 0.652 CA 1.423 24 residues pruned to eliminate duplicates U: 20 19.098 2.136 0.441 0.787 0.895 0.526 CA 1.236 19 residues pruned to eliminate duplicates V: 25 27.608 2.179 0.455 0.867 0.917 0.542 CB 1.419 25 residues pruned to eliminate duplicates W: 13 6.620 1.922 -0.070 0.404 0.833 0.417 CA 1.419 15 residues pruned to eliminate duplicates X: 7 5.184 1.675 0.315 0.613 0.833 0.500 CB 1.036 Y: 19 11.641 2.211 0.108 0.449 0.778 0.556 CA 1.518 20 residues pruned to eliminate duplicates Z: 14 13.295 2.188 0.528 0.354 0.846 0.385 CA 1.527 12 residues pruned to eliminate duplicates Z: 17 15.402 2.125 0.168 0.835 1.000 0.562 CA 1.163 17 residues pruned to eliminate duplicates Z: 17 17.358 2.038 0.487 0.884 0.875 0.625 CA 1.183 17 residues pruned to eliminate duplicates Z: 14 16.305 2.116 0.425 0.575 0.769 0.615 N 1.814 12 residues pruned to eliminate duplicates Z: 19 12.854 2.249 0.151 0.433 0.778 0.556 CB 1.611 21 residues pruned to eliminate duplicates Z: 22 9.801 2.088 0.104 0.349 0.810 0.524 CB 1.351 22 residues pruned to eliminate duplicates Z: 13 9.903 2.011 0.390 0.805 0.667 0.167 CB 1.176 13 residues pruned to eliminate duplicates Z: 35 13.154 2.045 0.144 0.333 0.824 0.382 CA 1.406 21 residues pruned to eliminate duplicates 7 1.907 1.650 -0.358 0.334 0.833 0.333 CB 1.057 ? Z: 15 16.930 2.295 0.600 0.848 0.857 0.643 CA 1.067 15 residues pruned to eliminate duplicates Z: 24 16.910 2.131 0.000 0.870 0.957 0.696 CA 1.262 24 residues pruned to eliminate duplicates Z: 16 10.214 1.940 0.072 0.481 0.933 0.400 N 1.384 15 residues pruned to eliminate duplicates Z: 16 8.690 2.085 -0.058 0.393 0.867 0.400 CA 1.477 16 residues pruned to eliminate duplicates Z: 31 13.623 2.152 0.040 0.402 0.833 0.533 CA 1.479 31 residues pruned to eliminate duplicates Z: 7 6.810 1.835 0.356 0.591 1.000 0.667 CA 1.024 6 residues pruned to eliminate duplicates Z: 14 5.702 2.010 0.199 0.226 0.769 0.462 CA 1.176 13 residues pruned to eliminate duplicates Z: 17 9.841 2.090 0.155 0.367 0.812 0.375 CA 1.448 16 residues pruned to eliminate duplicates Z: 8 6.195 1.667 0.320 0.723 1.000 0.286 CB 0.870 8 residues pruned to eliminate duplicates Z: 11 10.495 2.066 0.344 0.552 0.800 0.600 N 1.419 10 residues pruned to eliminate duplicates Z: 21 13.673 2.213 0.198 0.401 0.800 0.550 CB 1.601 19 residues pruned to eliminate duplicates Z: 14 21.882 2.128 0.484 0.902 1.000 0.692 CA 1.371 14 residues pruned to eliminate duplicates Z: 20 19.151 2.117 0.482 0.817 0.842 0.474 CA 1.262 19 residues pruned to eliminate duplicates Z: 6 2.297 1.529 0.205 0.318 0.800 0.600 C 0.853 Z: 18 11.678 2.054 0.386 0.410 0.765 0.471 CA 1.429 18 residues pruned to eliminate duplicates Z: 14 20.209 2.295 0.561 0.847 0.923 0.692 CA 1.258 14 residues pruned to eliminate duplicates Z: 21 14.397 2.209 0.279 0.406 0.800 0.650 CB 1.573 22 residues pruned to eliminate duplicates Z: 6 2.916 2.114 0.051 0.372 0.600 0.400 CA 1.122 6 residues pruned to eliminate duplicates Z: 17 10.311 2.155 0.084 0.430 0.812 0.562 CA 1.460 17 residues pruned to eliminate duplicates Z: 18 13.137 2.130 0.383 0.467 0.824 0.588 CB 1.358 18 residues pruned to eliminate duplicates Z: 10 15.510 2.129 0.688 0.880 1.000 0.667 CA 1.043 10 residues pruned to eliminate duplicates 6 1.673 1.508 -0.393 0.669 0.800 0.800 C 0.874 ? Z: 6 4.137 1.774 0.152 0.389 0.800 0.600 CA 1.273 6 residues pruned to eliminate duplicates Z: 7 10.624 1.721 0.508 0.688 1.000 0.833 N 1.407 6 residues pruned to eliminate duplicates Z: 6 7.458 1.876 0.223 0.773 1.000 0.800 CA 1.142 6 residues pruned to eliminate duplicates Z: 17 8.640 2.040 0.119 0.465 0.812 0.562 CA 1.207 17 residues pruned to eliminate duplicates 6 1.418 1.614 -0.298 0.495 0.800 0.600 CB 0.703 ? Z: 12 14.726 2.230 0.204 0.661 0.909 0.636 CA 1.566 12 residues pruned to eliminate duplicates Z: 6 4.215 1.951 0.698 0.729 0.600 0.600 CA 0.771 6 residues pruned to eliminate duplicates Z: 15 11.373 2.040 0.210 0.539 0.929 0.714 CB 1.276 15 residues pruned to eliminate duplicates Z: 7 11.230 2.101 0.426 0.686 1.000 0.667 CA 1.291 7 residues pruned to eliminate duplicates Z: 22 10.961 2.079 0.147 0.360 0.810 0.619 CB 1.442 22 residues pruned to eliminate duplicates Z: 22 27.251 2.269 0.397 0.875 0.952 0.429 CA 1.433 23 residues pruned to eliminate duplicates Z: 19 21.611 2.130 0.437 0.788 0.833 0.667 CA 1.550 19 residues pruned to eliminate duplicates Z: 6 3.051 1.537 0.624 0.319 1.000 0.800 CB 0.667 Z: 20 14.197 2.043 0.318 0.466 0.895 0.737 CB 1.400 20 residues pruned to eliminate duplicates Z: 20 13.632 2.024 0.171 0.511 0.895 0.632 CB 1.459 19 residues pruned to eliminate duplicates 6 1.027 1.290 -0.206 0.288 0.600 0.600 CA 0.948 ? Z: 7 4.531 1.758 -0.078 0.561 0.833 0.500 N 1.290 Z: 15 13.414 2.103 0.371 0.770 0.857 0.500 CA 1.142 15 residues pruned to eliminate duplicates Z: 15 11.671 2.042 0.274 0.430 0.786 0.500 CA 1.641 15 residues pruned to eliminate duplicates Z: 20 13.232 2.041 0.619 0.662 0.842 0.421 CA 0.939 20 residues pruned to eliminate duplicates Z: 10 5.197 1.988 0.142 0.201 0.778 0.556 CA 1.399 12 residues pruned to eliminate duplicates Z: 14 16.663 2.173 0.619 0.794 0.769 0.385 CA 1.320 14 residues pruned to eliminate duplicates Z: 6 3.473 1.457 0.289 0.652 1.000 0.600 C 0.718 4 residues pruned to eliminate duplicates Z: 6 4.299 1.473 0.316 0.765 1.000 0.600 CB 0.784 Z: 7 3.176 1.565 -0.056 0.415 0.833 0.500 CB 1.152 7 residues pruned to eliminate duplicates 6 1.382 1.156 -0.008 0.298 0.800 0.600 CA 0.844 ? Z: 17 15.350 2.014 0.247 0.862 0.875 0.812 CA 1.282 17 residues pruned to eliminate duplicates Z: 30 14.927 2.176 0.198 0.333 0.897 0.310 CA 1.423 30 residues pruned to eliminate duplicates Z: 14 12.977 2.192 0.052 0.540 0.923 0.615 N 1.627 15 residues pruned to eliminate duplicates Z: 14 12.869 2.284 0.283 0.468 0.846 0.538 CA 1.487 17 residues pruned to eliminate duplicates Z: 13 11.366 1.833 0.375 0.613 0.917 0.583 CA 1.276 12 residues pruned to eliminate duplicates Z: 9 6.338 2.113 0.053 0.775 0.750 0.500 CB 1.053 8 residues pruned to eliminate duplicates Z: 8 4.101 1.696 0.340 0.215 0.857 0.571 CA 1.112 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.154 1.726 0.018 0.341 0.833 0.500 CA 1.046 7 residues pruned to eliminate duplicates Z: 17 14.439 2.217 0.205 0.513 0.938 0.562 CA 1.424 17 residues pruned to eliminate duplicates Z: 18 13.119 2.232 0.181 0.458 0.882 0.647 CA 1.428 18 residues pruned to eliminate duplicates Z: 19 11.606 2.219 0.112 0.438 0.778 0.611 CA 1.519 19 residues pruned to eliminate duplicates Z: 19 14.429 2.170 0.146 0.435 0.944 0.556 CB 1.549 19 residues pruned to eliminate duplicates Z: 19 10.780 2.163 0.028 0.479 0.833 0.611 CA 1.401 19 residues pruned to eliminate duplicates Z: 19 14.841 2.139 0.176 0.457 0.944 0.667 CA 1.540 19 residues pruned to eliminate duplicates Z: 21 12.349 2.213 0.160 0.411 0.750 0.550 CB 1.574 21 residues pruned to eliminate duplicates Z: 23 14.190 2.125 0.289 0.414 0.818 0.500 CB 1.477 23 residues pruned to eliminate duplicates Z: 22 14.069 2.124 0.229 0.394 0.857 0.571 CA 1.535 22 residues pruned to eliminate duplicates Z: 22 12.317 2.140 0.149 0.378 0.810 0.524 CB 1.538 22 residues pruned to eliminate duplicates Z: 20 14.394 2.226 0.253 0.433 0.842 0.684 CB 1.507 20 residues pruned to eliminate duplicates Z: 22 12.242 2.135 0.185 0.391 0.810 0.571 CA 1.465 22 residues pruned to eliminate duplicates Z: 18 13.352 2.153 0.105 0.442 0.941 0.529 CA 1.535 18 residues pruned to eliminate duplicates Z: 6 5.915 1.847 0.251 0.461 1.000 1.000 CA 1.191 Z: 6 7.624 2.042 0.368 0.414 0.800 0.600 CA 1.669 6 residues pruned to eliminate duplicates Z: 14 14.824 2.094 0.276 0.580 0.923 0.462 CA 1.544 20 residues pruned to eliminate duplicates Z: 8 8.847 1.790 0.503 0.697 0.857 0.429 N 1.211 8 residues pruned to eliminate duplicates Z: 15 10.892 2.059 0.217 0.484 0.857 0.429 CA 1.377 15 residues pruned to eliminate duplicates Z: 15 13.364 2.127 0.233 0.509 0.857 0.429 N 1.575 15 residues pruned to eliminate duplicates Z: 8 7.396 2.082 0.250 0.602 0.714 0.429 N 1.365 8 residues pruned to eliminate duplicates Z: 21 21.228 2.199 0.448 0.695 0.950 0.400 CA 1.313 21 residues pruned to eliminate duplicates Z: 20 16.543 2.201 0.333 0.697 0.842 0.526 CA 1.283 18 residues pruned to eliminate duplicates Z: 19 18.514 2.131 0.402 0.805 0.889 0.556 CA 1.259 19 residues pruned to eliminate duplicates Z: 19 18.931 2.276 0.399 0.726 0.778 0.500 CA 1.470 19 residues pruned to eliminate duplicates Z: 20 17.175 2.205 0.469 0.686 0.842 0.421 CA 1.218 20 residues pruned to eliminate duplicates Z: 19 19.849 2.229 0.634 0.711 0.778 0.222 CA 1.364 19 residues pruned to eliminate duplicates Z: 19 20.526 2.235 0.522 0.712 0.778 0.333 CA 1.509 19 residues pruned to eliminate duplicates Z: 14 9.878 2.077 0.004 0.680 0.769 0.231 CA 1.447 14 residues pruned to eliminate duplicates Z: 21 14.819 2.167 0.445 0.714 0.650 0.300 CA 1.341 21 residues pruned to eliminate duplicates Z: 15 22.353 2.414 0.499 0.873 0.786 0.500 CA 1.531 15 residues pruned to eliminate duplicates Z: 19 17.593 2.297 0.436 0.748 0.722 0.500 CA 1.395 19 residues pruned to eliminate duplicates Z: 23 18.438 2.126 0.530 0.613 0.864 0.409 CA 1.257 23 residues pruned to eliminate duplicates Z: 14 14.325 2.201 0.695 0.650 0.769 0.385 CA 1.204 14 residues pruned to eliminate duplicates Z: 17 10.052 2.088 0.514 0.629 0.625 0.188 CA 1.127 17 residues pruned to eliminate duplicates Z: 18 26.989 2.292 0.661 0.801 0.941 0.235 CA 1.404 18 residues pruned to eliminate duplicates Z: 21 16.980 2.129 0.416 0.636 0.800 0.100 CA 1.385 21 residues pruned to eliminate duplicates Z: 26 17.177 2.032 0.351 0.614 0.800 0.400 CA 1.405 26 residues pruned to eliminate duplicates Z: 27 21.998 2.172 0.308 0.626 0.846 0.577 CA 1.593 32 residues pruned to eliminate duplicates Z: 6 3.954 1.887 0.205 0.321 0.800 0.800 CA 1.184 6 residues pruned to eliminate duplicates Z: 25 15.719 2.171 0.161 0.613 0.833 0.625 CA 1.373 25 residues pruned to eliminate duplicates Z: 31 22.879 2.246 0.116 0.653 0.900 0.600 CA 1.607 31 residues pruned to eliminate duplicates Z: 6 5.844 1.786 0.687 0.430 0.800 0.400 CA 1.166 6 residues pruned to eliminate duplicates Z: 18 12.255 2.083 0.086 0.468 0.882 0.588 CA 1.539 18 residues pruned to eliminate duplicates Z: 20 9.698 2.017 0.075 0.414 0.842 0.474 CA 1.333 19 residues pruned to eliminate duplicates Z: 26 19.525 2.175 0.079 0.837 1.000 0.760 CA 1.244 26 residues pruned to eliminate duplicates Z: 19 24.552 2.319 0.376 0.801 1.000 0.722 CA 1.394 19 residues pruned to eliminate duplicates Z: 16 16.088 2.258 0.039 0.770 0.933 0.733 CB 1.494 16 residues pruned to eliminate duplicates Z: 56 31.386 2.147 0.374 0.653 0.891 0.545 CA 1.396 56 residues pruned to eliminate duplicates Z: 15 19.014 2.342 0.253 0.767 0.929 0.571 CA 1.472 15 residues pruned to eliminate duplicates Z: 17 17.193 2.036 0.384 0.646 0.875 0.438 CA 1.521 17 residues pruned to eliminate duplicates Z: 40 23.380 2.097 0.337 0.588 0.872 0.590 CA 1.407 40 residues pruned to eliminate duplicates Z: 30 17.691 2.164 0.119 0.565 0.897 0.586 CA 1.421 30 residues pruned to eliminate duplicates Z: 16 15.464 2.080 0.285 0.719 0.933 0.600 CB 1.313 16 residues pruned to eliminate duplicates Z: 37 23.265 2.155 0.236 0.625 0.889 0.556 CA 1.457 37 residues pruned to eliminate duplicates Z: 28 23.374 2.262 0.320 0.670 0.963 0.630 CA 1.337 28 residues pruned to eliminate duplicates Z: 25 23.262 2.201 0.366 0.780 0.917 0.542 CA 1.347 25 residues pruned to eliminate duplicates Z: 13 14.071 2.092 0.477 0.648 0.833 0.250 CA 1.374 13 residues pruned to eliminate duplicates Z: 16 18.415 2.033 0.753 0.773 0.867 0.333 CA 1.209 16 residues pruned to eliminate duplicates Z: 12 13.010 2.128 0.588 0.756 0.909 0.364 CA 1.017 12 residues pruned to eliminate duplicates Z: 37 27.721 2.214 0.386 0.647 0.861 0.417 CA 1.524 37 residues pruned to eliminate duplicates Z: 35 30.504 2.255 0.428 0.655 0.912 0.382 CA 1.544 35 residues pruned to eliminate duplicates Z: 17 13.725 2.046 0.550 0.635 0.875 0.188 CA 1.090 17 residues pruned to eliminate duplicates Z: 19 22.686 2.111 0.612 0.756 1.000 0.611 CA 1.251 19 residues pruned to eliminate duplicates Z: 23 17.849 2.035 0.466 0.708 0.864 0.364 CA 1.223 23 residues pruned to eliminate duplicates Z: 19 9.777 1.972 0.415 0.595 0.778 0.278 CA 0.970 19 residues pruned to eliminate duplicates Z: 19 23.626 2.111 0.678 0.752 1.000 0.611 CA 1.256 17 residues pruned to eliminate duplicates Z: 8 8.495 1.893 0.280 0.823 1.000 1.000 CA 1.002 8 residues pruned to eliminate duplicates Z: 26 21.699 2.136 0.480 0.751 0.840 0.440 CA 1.307 26 residues pruned to eliminate duplicates Z: 10 9.308 1.821 0.239 0.627 1.000 0.556 CA 1.220 10 residues pruned to eliminate duplicates Z: 11 10.004 1.784 0.247 0.585 1.000 0.600 CA 1.311 11 residues pruned to eliminate duplicates Z: 16 12.059 2.295 0.261 0.403 0.733 0.467 CA 1.625 14 residues pruned to eliminate duplicates Z: 6 3.616 2.020 0.019 0.333 0.800 0.600 CA 1.179 6 residues pruned to eliminate duplicates Z: 14 14.064 2.299 0.327 0.439 0.846 0.538 CA 1.610 14 residues pruned to eliminate duplicates Z: 13 12.605 2.277 0.419 0.462 0.833 0.583 CA 1.404 14 residues pruned to eliminate duplicates Z: 7 9.002 1.920 0.423 0.524 1.000 0.500 CA 1.314 7 residues pruned to eliminate duplicates Z: 30 17.036 2.243 0.145 0.394 0.862 0.483 CA 1.598 30 residues pruned to eliminate duplicates Z: 32 16.348 2.131 0.141 0.391 0.839 0.516 CA 1.617 32 residues pruned to eliminate duplicates Z: 15 13.616 2.275 0.414 0.427 0.714 0.429 CA 1.708 15 residues pruned to eliminate duplicates Z: 14 15.973 2.286 0.479 0.495 0.846 0.538 CA 1.557 14 residues pruned to eliminate duplicates Z: 18 12.669 2.292 0.232 0.403 0.765 0.471 CA 1.576 18 residues pruned to eliminate duplicates Z: 31 18.080 2.180 0.222 0.377 0.900 0.333 CA 1.570 29 residues pruned to eliminate duplicates Z: 6 5.469 1.977 0.399 0.194 0.800 0.600 C 1.594 6 residues pruned to eliminate duplicates Z: 18 8.247 2.073 0.037 0.306 0.765 0.353 CA 1.508 18 residues pruned to eliminate duplicates Z: 8 9.818 2.379 0.120 0.228 1.000 0.429 N 1.913 8 residues pruned to eliminate duplicates 125 residues left after pruning, divided into chains as follows: A: 20 B: 15 C: 62 D: 28 CC for partial structure against native data = 11.92 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.635, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.669, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.768, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.780, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.785, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.787, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.788, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.788, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.787, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.786, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1533 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 180 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 14.209 2.140 0.270 0.815 0.778 0.611 CA 1.204 B: 24 19.270 2.186 0.190 0.820 0.957 0.696 CA 1.224 C: 15 18.741 2.265 0.366 0.842 1.000 0.643 CA 1.207 15 residues pruned to eliminate duplicates D: 17 17.749 2.170 0.218 0.766 0.938 0.562 CA 1.416 17 residues pruned to eliminate duplicates E: 6 4.700 2.130 0.331 0.830 0.600 0.600 CA 0.929 6 residues pruned to eliminate duplicates F: 16 13.367 2.070 0.190 0.484 0.933 0.400 CB 1.526 G: 19 14.388 2.079 0.247 0.793 0.889 0.500 CA 1.139 19 residues pruned to eliminate duplicates H: 23 20.542 2.218 0.108 0.843 0.955 0.773 CA 1.391 23 residues pruned to eliminate duplicates I: 15 16.672 2.079 0.531 0.851 0.929 0.571 CA 1.116 15 residues pruned to eliminate duplicates J: 15 16.561 2.117 0.216 0.828 1.000 0.857 CB 1.295 15 residues pruned to eliminate duplicates K: 18 11.619 2.091 0.141 0.420 0.882 0.588 CB 1.456 L: 25 17.371 2.278 0.026 0.698 0.917 0.583 CA 1.382 19 residues pruned to eliminate duplicates M: 16 12.314 2.027 0.347 0.487 0.800 0.533 CB 1.476 16 residues pruned to eliminate duplicates N: 13 12.963 2.222 0.155 0.577 0.833 0.417 N 1.625 15 residues pruned to eliminate duplicates O: 29 22.291 2.185 0.193 0.619 0.964 0.643 CA 1.497 21 residues pruned to eliminate duplicates P: 24 19.844 2.107 0.240 0.863 0.913 0.783 CA 1.272 23 residues pruned to eliminate duplicates Q: 14 12.185 2.106 0.428 0.440 0.846 0.385 CA 1.413 13 residues pruned to eliminate duplicates R: 49 21.962 2.109 0.107 0.580 0.896 0.521 CA 1.403 49 residues pruned to eliminate duplicates S: 24 18.326 2.206 0.074 0.642 0.826 0.609 CA 1.710 24 residues pruned to eliminate duplicates T: 16 14.921 1.991 0.498 0.867 0.867 0.667 CA 1.090 16 residues pruned to eliminate duplicates U: 22 13.063 2.081 0.149 0.447 0.857 0.619 CB 1.469 V: 16 11.371 2.185 0.203 0.436 0.733 0.533 CA 1.627 16 residues pruned to eliminate duplicates W: 12 9.230 2.115 0.002 0.783 0.909 0.727 CA 1.126 12 residues pruned to eliminate duplicates X: 19 19.433 1.966 0.503 0.845 1.000 0.611 CA 1.152 19 residues pruned to eliminate duplicates Y: 8 6.268 1.834 -0.033 0.849 0.857 0.857 CA 1.156 8 residues pruned to eliminate duplicates Z: 12 13.234 2.217 0.348 0.546 0.818 0.545 CA 1.560 14 residues pruned to eliminate duplicates Z: 6 3.852 2.012 0.003 0.298 0.800 0.600 CA 1.338 6 residues pruned to eliminate duplicates Z: 11 10.505 2.150 0.350 0.519 0.700 0.500 CA 1.605 11 residues pruned to eliminate duplicates Z: 18 10.929 1.978 0.174 0.509 0.882 0.706 CB 1.282 18 residues pruned to eliminate duplicates Z: 10 9.216 2.085 0.190 0.540 0.778 0.556 N 1.531 10 residues pruned to eliminate duplicates Z: 15 19.365 2.154 0.611 0.843 0.929 0.571 CA 1.196 16 residues pruned to eliminate duplicates Z: 17 12.629 2.006 0.570 0.833 0.750 0.312 CA 1.002 17 residues pruned to eliminate duplicates Z: 10 11.177 2.219 0.572 0.770 0.778 0.333 CA 1.080 10 residues pruned to eliminate duplicates Z: 6 6.840 1.976 0.428 0.489 0.800 0.800 CA 1.369 Z: 19 15.918 2.158 0.348 0.803 0.833 0.500 CA 1.188 19 residues pruned to eliminate duplicates Z: 21 11.610 2.077 0.142 0.409 0.900 0.650 CA 1.339 22 residues pruned to eliminate duplicates Z: 8 5.717 2.169 0.035 0.336 0.714 0.429 N 1.613 8 residues pruned to eliminate duplicates Z: 20 21.453 2.205 0.324 0.878 0.947 0.684 CA 1.292 20 residues pruned to eliminate duplicates Z: 22 19.238 2.053 0.292 0.840 0.952 0.810 CA 1.240 22 residues pruned to eliminate duplicates Z: 13 14.622 2.110 0.479 0.500 0.917 0.500 CA 1.476 11 residues pruned to eliminate duplicates Z: 16 12.282 2.158 0.244 0.385 0.867 0.533 N 1.541 16 residues pruned to eliminate duplicates Z: 14 15.278 2.050 0.680 0.850 0.846 0.692 CA 1.077 14 residues pruned to eliminate duplicates Z: 22 19.009 2.128 0.325 0.867 0.857 0.619 CA 1.255 21 residues pruned to eliminate duplicates Z: 18 12.469 2.121 0.065 0.478 0.882 0.647 CB 1.551 18 residues pruned to eliminate duplicates Z: 17 13.873 1.901 0.495 0.713 0.750 0.312 CB 1.341 17 residues pruned to eliminate duplicates Z: 16 6.920 1.994 -0.076 0.382 0.800 0.333 CA 1.373 Z: 16 17.665 2.316 0.172 0.876 0.933 0.400 CA 1.308 16 residues pruned to eliminate duplicates Z: 29 13.625 2.160 0.124 0.354 0.893 0.429 CA 1.392 34 residues pruned to eliminate duplicates Z: 17 12.955 2.246 0.179 0.444 0.875 0.438 CA 1.481 17 residues pruned to eliminate duplicates Z: 17 10.202 1.950 0.135 0.461 0.812 0.438 CA 1.475 17 residues pruned to eliminate duplicates Z: 16 11.501 2.001 0.126 0.472 1.000 0.533 CA 1.356 15 residues pruned to eliminate duplicates Z: 19 10.593 1.917 0.298 0.725 0.889 0.611 CA 0.921 19 residues pruned to eliminate duplicates Z: 12 13.745 2.189 0.107 0.628 1.000 0.727 N 1.515 12 residues pruned to eliminate duplicates Z: 16 15.112 2.041 0.236 0.840 0.933 0.733 CA 1.236 16 residues pruned to eliminate duplicates 8 1.985 1.279 0.274 0.213 0.714 0.571 CA 0.904 ? Z: 17 10.254 2.088 0.083 0.483 0.875 0.625 CB 1.318 17 residues pruned to eliminate duplicates Z: 6 6.121 1.930 0.107 0.490 1.000 0.800 CB 1.294 6 residues pruned to eliminate duplicates Z: 20 17.286 2.260 0.139 0.734 1.000 0.632 CA 1.248 20 residues pruned to eliminate duplicates Z: 8 5.037 2.083 0.178 0.207 0.857 0.714 CA 1.280 8 residues pruned to eliminate duplicates Z: 30 15.336 2.041 0.134 0.363 0.897 0.414 CB 1.590 31 residues pruned to eliminate duplicates Z: 18 16.743 2.114 0.417 0.849 0.941 0.588 CA 1.068 18 residues pruned to eliminate duplicates Z: 7 8.286 1.773 0.231 0.780 1.000 0.833 CB 1.211 Z: 19 17.698 1.994 0.388 0.812 1.000 0.667 CA 1.149 20 residues pruned to eliminate duplicates Z: 23 12.453 2.006 0.294 0.384 0.909 0.500 CB 1.273 23 residues pruned to eliminate duplicates Z: 12 5.745 2.029 -0.219 0.520 1.000 0.727 CA 1.072 12 residues pruned to eliminate duplicates Z: 17 12.512 2.118 0.423 0.793 0.750 0.500 CA 1.070 17 residues pruned to eliminate duplicates Z: 17 10.434 2.030 0.254 0.429 0.812 0.562 CB 1.359 17 residues pruned to eliminate duplicates Z: 10 10.397 2.090 0.445 0.851 0.889 0.556 CA 0.955 10 residues pruned to eliminate duplicates Z: 10 12.159 1.904 0.372 0.830 0.889 0.444 CB 1.312 10 residues pruned to eliminate duplicates Z: 13 13.584 2.076 0.462 0.492 0.917 0.667 CA 1.421 13 residues pruned to eliminate duplicates Z: 7 4.435 1.766 -0.011 0.694 0.833 0.833 C 1.042 Z: 12 9.020 2.023 0.166 0.755 0.909 0.636 CA 1.011 12 residues pruned to eliminate duplicates 6 1.688 1.498 0.209 0.459 1.000 0.800 CB 0.434 ? Z: 7 4.812 1.695 0.251 0.536 0.833 0.500 N 1.074 Z: 20 11.383 1.999 0.074 0.473 0.947 0.684 CB 1.319 20 residues pruned to eliminate duplicates Z: 16 13.822 2.079 0.293 0.512 0.933 0.733 CA 1.406 14 residues pruned to eliminate duplicates Z: 21 10.926 1.967 0.218 0.477 0.850 0.600 CB 1.227 21 residues pruned to eliminate duplicates Z: 6 8.509 1.902 0.271 0.845 1.000 1.000 CB 1.170 Z: 13 10.493 1.994 0.130 0.583 0.833 0.667 N 1.489 13 residues pruned to eliminate duplicates Z: 16 11.739 2.021 0.551 0.780 0.733 0.333 CA 1.030 16 residues pruned to eliminate duplicates Z: 18 12.418 2.020 0.794 0.703 0.824 0.471 CA 0.839 18 residues pruned to eliminate duplicates Z: 8 10.651 1.689 0.652 0.744 1.000 0.571 CB 1.160 8 residues pruned to eliminate duplicates Z: 14 12.227 1.942 0.298 0.495 0.846 0.385 CB 1.598 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 22 15.301 2.084 0.280 0.455 0.905 0.571 CB 1.448 22 residues pruned to eliminate duplicates Z: 6 2.462 1.814 0.321 0.153 0.800 0.800 CA 0.880 6 residues pruned to eliminate duplicates Z: 20 12.918 2.148 0.257 0.437 0.789 0.579 CB 1.483 20 residues pruned to eliminate duplicates Z: 18 9.664 2.153 0.050 0.465 0.765 0.588 CA 1.405 18 residues pruned to eliminate duplicates Z: 18 13.626 2.131 0.087 0.551 0.941 0.706 CB 1.442 18 residues pruned to eliminate duplicates Z: 17 13.843 2.147 0.145 0.552 0.938 0.812 CB 1.427 17 residues pruned to eliminate duplicates Z: 18 11.836 2.102 0.120 0.504 0.882 0.765 CA 1.376 18 residues pruned to eliminate duplicates Z: 20 10.908 2.084 0.157 0.421 0.895 0.579 CB 1.259 20 residues pruned to eliminate duplicates Z: 20 10.464 2.141 0.037 0.368 0.842 0.474 CA 1.479 20 residues pruned to eliminate duplicates Z: 21 12.065 2.119 0.189 0.417 0.850 0.600 CB 1.374 22 residues pruned to eliminate duplicates Z: 6 7.259 1.961 0.424 0.329 1.000 0.400 CB 1.402 6 residues pruned to eliminate duplicates Z: 15 16.169 2.193 0.229 0.515 1.000 0.357 CA 1.579 15 residues pruned to eliminate duplicates Z: 7 6.787 1.636 0.447 0.546 1.000 1.000 CA 1.119 7 residues pruned to eliminate duplicates Z: 22 15.991 2.073 0.149 0.492 0.952 0.571 CA 1.551 22 residues pruned to eliminate duplicates Z: 17 15.798 2.006 0.335 0.528 1.000 0.500 CA 1.435 16 residues pruned to eliminate duplicates Z: 6 7.218 1.995 0.601 0.742 0.600 0.600 N 1.356 6 residues pruned to eliminate duplicates Z: 15 18.643 2.222 0.315 0.541 1.000 0.571 CA 1.639 16 residues pruned to eliminate duplicates Z: 8 5.763 1.822 0.385 0.697 0.571 0.143 N 1.263 8 residues pruned to eliminate duplicates Z: 15 15.302 2.197 0.175 0.515 1.000 0.429 CA 1.560 15 residues pruned to eliminate duplicates Z: 8 12.862 2.111 0.351 0.652 1.000 0.286 N 1.479 8 residues pruned to eliminate duplicates Z: 15 16.165 2.205 0.163 0.520 1.000 0.357 N 1.652 15 residues pruned to eliminate duplicates Z: 7 3.971 1.742 0.083 0.484 0.833 0.167 N 1.047 Z: 15 5.982 1.987 0.109 0.304 0.857 0.214 CA 1.053 22 residues pruned to eliminate duplicates Z: 21 11.099 2.111 0.116 0.600 0.750 0.250 CA 1.277 21 residues pruned to eliminate duplicates Z: 16 12.428 2.153 0.248 0.619 0.800 0.333 CA 1.334 12 residues pruned to eliminate duplicates Z: 18 16.704 2.077 0.542 0.755 0.765 0.588 CA 1.318 18 residues pruned to eliminate duplicates Z: 21 19.607 2.198 0.463 0.718 0.900 0.500 CA 1.244 22 residues pruned to eliminate duplicates Z: 14 15.716 2.060 0.359 0.816 0.846 0.462 CA 1.398 14 residues pruned to eliminate duplicates Z: 39 22.806 2.091 0.194 0.583 0.868 0.395 CA 1.574 39 residues pruned to eliminate duplicates Z: 18 15.876 2.021 0.386 0.767 0.824 0.412 CA 1.318 18 residues pruned to eliminate duplicates Z: 14 17.670 2.211 0.532 0.807 0.769 0.385 CA 1.439 14 residues pruned to eliminate duplicates Z: 19 14.460 2.116 0.360 0.705 0.667 0.222 CA 1.473 19 residues pruned to eliminate duplicates Z: 19 14.702 2.131 0.523 0.555 0.667 0.111 CB 1.518 19 residues pruned to eliminate duplicates Z: 20 20.921 2.146 0.602 0.721 0.842 0.368 CA 1.357 20 residues pruned to eliminate duplicates Z: 20 14.127 2.190 0.385 0.651 0.737 0.158 CA 1.260 20 residues pruned to eliminate duplicates Z: 18 12.871 2.254 0.204 0.739 0.706 0.353 CA 1.315 18 residues pruned to eliminate duplicates Z: 20 15.891 2.118 0.411 0.663 0.789 0.368 CA 1.328 20 residues pruned to eliminate duplicates Z: 25 19.387 2.110 0.553 0.650 0.833 0.458 CA 1.260 25 residues pruned to eliminate duplicates Z: 26 18.346 2.158 0.494 0.559 0.800 0.400 CA 1.343 26 residues pruned to eliminate duplicates Z: 29 15.527 2.037 0.330 0.560 0.786 0.250 CA 1.301 29 residues pruned to eliminate duplicates Z: 10 5.857 1.720 0.440 0.357 0.778 0.333 CA 1.182 10 residues pruned to eliminate duplicates Z: 17 11.436 2.129 0.193 0.486 0.875 0.562 CA 1.305 17 residues pruned to eliminate duplicates Z: 12 10.997 2.292 0.075 0.493 0.909 0.727 CA 1.492 12 residues pruned to eliminate duplicates Z: 31 19.387 2.274 0.161 0.568 0.900 0.533 CA 1.395 31 residues pruned to eliminate duplicates Z: 41 24.615 2.180 0.252 0.619 0.950 0.575 CA 1.341 41 residues pruned to eliminate duplicates Z: 12 10.472 2.339 0.089 0.349 0.909 0.545 CA 1.606 12 residues pruned to eliminate duplicates Z: 36 20.732 2.135 0.374 0.529 0.800 0.429 CA 1.452 36 residues pruned to eliminate duplicates Z: 33 22.297 2.277 0.257 0.606 0.875 0.594 CA 1.423 33 residues pruned to eliminate duplicates Z: 52 30.456 2.228 0.383 0.613 0.902 0.392 CA 1.378 54 residues pruned to eliminate duplicates Z: 6 5.514 1.937 0.439 0.262 1.000 0.800 CA 1.160 6 residues pruned to eliminate duplicates Z: 30 19.287 2.259 0.183 0.566 0.862 0.517 CA 1.458 30 residues pruned to eliminate duplicates Z: 29 24.229 2.276 0.293 0.626 0.893 0.464 CA 1.548 29 residues pruned to eliminate duplicates Z: 28 17.137 2.290 0.089 0.516 0.852 0.407 CA 1.528 28 residues pruned to eliminate duplicates Z: 29 19.298 2.237 0.166 0.581 0.857 0.536 CA 1.509 29 residues pruned to eliminate duplicates Z: 27 23.850 2.380 0.215 0.619 0.923 0.615 CA 1.567 27 residues pruned to eliminate duplicates Z: 26 23.151 2.392 0.196 0.648 0.880 0.640 CA 1.602 26 residues pruned to eliminate duplicates Z: 30 22.177 2.202 0.360 0.630 0.862 0.552 CA 1.411 30 residues pruned to eliminate duplicates Z: 30 19.803 2.305 0.168 0.583 0.862 0.586 CA 1.463 30 residues pruned to eliminate duplicates Z: 34 19.419 2.191 0.164 0.533 0.879 0.485 CA 1.459 34 residues pruned to eliminate duplicates Z: 24 16.131 2.281 0.086 0.595 0.826 0.435 CA 1.501 24 residues pruned to eliminate duplicates Z: 14 20.674 2.412 0.377 0.879 0.846 0.615 CA 1.480 14 residues pruned to eliminate duplicates Z: 20 23.161 2.300 0.492 0.749 0.895 0.421 CA 1.385 20 residues pruned to eliminate duplicates Z: 31 22.396 2.275 0.261 0.616 0.800 0.433 CA 1.596 31 residues pruned to eliminate duplicates Z: 30 19.490 2.220 0.242 0.644 0.862 0.379 CA 1.331 30 residues pruned to eliminate duplicates Z: 55 23.358 2.143 0.306 0.544 0.778 0.370 CA 1.399 55 residues pruned to eliminate duplicates Z: 15 18.187 2.214 0.558 0.785 0.929 0.643 CA 1.180 15 residues pruned to eliminate duplicates Z: 35 25.083 2.270 0.412 0.599 0.794 0.412 CA 1.538 35 residues pruned to eliminate duplicates Z: 15 15.690 2.217 0.521 0.736 0.857 0.500 CA 1.174 15 residues pruned to eliminate duplicates Z: 20 18.334 2.078 0.610 0.681 0.947 0.579 CA 1.124 17 residues pruned to eliminate duplicates Z: 8 9.780 2.004 0.174 0.713 1.000 0.571 CA 1.295 8 residues pruned to eliminate duplicates Z: 23 18.696 2.101 0.332 0.719 0.955 0.591 CA 1.224 23 residues pruned to eliminate duplicates Z: 16 13.767 2.152 0.460 0.845 0.933 0.667 CA 0.901 16 residues pruned to eliminate duplicates Z: 40 25.997 2.181 0.322 0.663 0.846 0.538 CA 1.467 40 residues pruned to eliminate duplicates Z: 13 11.554 1.933 0.256 0.633 0.917 0.667 CA 1.323 14 residues pruned to eliminate duplicates Z: 8 8.831 1.780 0.101 0.850 1.000 0.571 CA 1.263 8 residues pruned to eliminate duplicates Z: 20 15.106 2.011 0.424 0.665 0.895 0.526 CA 1.161 20 residues pruned to eliminate duplicates Z: 13 7.785 1.690 0.609 0.515 0.833 0.500 CA 0.977 13 residues pruned to eliminate duplicates Z: 20 15.416 2.054 0.463 0.691 0.842 0.632 CA 1.174 20 residues pruned to eliminate duplicates Z: 11 9.357 1.725 0.500 0.564 1.000 0.600 CA 1.075 11 residues pruned to eliminate duplicates Z: 6 4.171 1.976 0.048 0.355 1.000 0.200 CA 1.054 6 residues pruned to eliminate duplicates Z: 12 17.722 2.363 0.456 0.520 0.818 0.455 N 1.860 13 residues pruned to eliminate duplicates Z: 7 9.372 1.916 0.500 0.516 1.000 0.500 CA 1.311 7 residues pruned to eliminate duplicates Z: 12 16.078 2.363 0.425 0.499 0.818 0.727 N 1.761 12 residues pruned to eliminate duplicates Z: 14 12.321 2.129 0.502 0.405 0.769 0.615 CA 1.536 14 residues pruned to eliminate duplicates Z: 12 15.548 2.348 0.407 0.483 0.818 0.727 CA 1.765 12 residues pruned to eliminate duplicates Z: 15 14.377 2.248 0.340 0.491 0.714 0.500 CA 1.802 15 residues pruned to eliminate duplicates Z: 14 14.041 2.281 0.310 0.485 0.846 0.615 CA 1.563 14 residues pruned to eliminate duplicates Z: 16 13.674 2.315 0.320 0.482 0.800 0.600 CA 1.471 16 residues pruned to eliminate duplicates Z: 28 15.297 2.108 0.132 0.416 0.889 0.407 CA 1.515 27 residues pruned to eliminate duplicates Z: 6 3.241 1.881 -0.034 0.389 0.800 0.400 CA 1.121 6 residues pruned to eliminate duplicates Z: 14 8.662 2.018 0.042 0.316 0.923 0.538 CA 1.516 13 residues pruned to eliminate duplicates Z: 7 6.362 1.839 0.245 0.356 1.000 0.500 N 1.325 7 residues pruned to eliminate duplicates Z: 8 6.139 1.968 0.128 0.308 0.857 0.286 N 1.508 9 residues pruned to eliminate duplicates 124 residues left after pruning, divided into chains as follows: A: 20 B: 15 C: 60 D: 29 CC for partial structure against native data = 11.42 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.643, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.672, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.764, Connect. = 0.760 for dens.mod. cycle 3 = 0.300, Contrast = 0.779, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.785, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.787, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.788, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.788, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.787, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.786, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1551 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 188 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 14.915 1.991 0.141 0.809 0.900 0.650 CA 1.246 B: 19 14.378 2.028 0.335 0.794 0.889 0.611 CA 1.088 C: 31 18.468 2.138 0.351 0.560 0.767 0.467 CA 1.436 21 residues pruned to eliminate duplicates D: 26 16.728 2.030 0.132 0.830 0.920 0.800 CA 1.190 18 residues pruned to eliminate duplicates E: 19 22.237 2.054 0.412 0.851 1.000 0.778 CB 1.337 19 residues pruned to eliminate duplicates F: 16 15.298 2.075 0.309 0.509 1.000 0.467 CA 1.441 G: 15 12.245 2.116 0.301 0.427 0.857 0.429 CB 1.497 H: 22 19.271 2.066 0.273 0.873 1.000 0.762 CA 1.165 22 residues pruned to eliminate duplicates I: 16 11.289 1.994 0.365 0.830 1.000 0.733 CA 0.805 16 residues pruned to eliminate duplicates J: 15 13.504 2.172 0.464 0.819 0.714 0.357 CA 1.205 15 residues pruned to eliminate duplicates K: 23 15.374 2.014 0.070 0.899 1.000 0.818 CA 1.088 25 residues pruned to eliminate duplicates L: 25 15.546 2.046 0.189 0.839 0.875 0.667 CA 1.114 25 residues pruned to eliminate duplicates M: 20 10.821 1.919 0.186 0.464 0.842 0.421 CA 1.345 16 residues pruned to eliminate duplicates N: 13 10.819 2.040 0.434 0.862 0.917 0.750 CA 0.855 13 residues pruned to eliminate duplicates O: 16 13.910 2.074 0.236 0.857 0.933 0.733 CA 1.106 15 residues pruned to eliminate duplicates P: 30 15.662 2.100 0.123 0.454 0.828 0.483 CA 1.562 15 residues pruned to eliminate duplicates Q: 12 12.796 2.173 0.473 0.526 0.818 0.545 CB 1.436 12 residues pruned to eliminate duplicates R: 11 13.669 2.346 0.391 0.877 0.800 0.400 CA 1.203 11 residues pruned to eliminate duplicates S: 15 15.707 2.342 0.136 0.821 1.000 0.500 CB 1.195 15 residues pruned to eliminate duplicates T: 18 11.236 2.049 0.356 0.388 0.706 0.412 CA 1.564 18 residues pruned to eliminate duplicates U: 8 3.390 1.708 0.289 0.207 0.571 0.571 CB 1.441 V: 21 12.211 2.040 0.166 0.397 0.900 0.600 CA 1.421 W: 15 10.247 2.069 0.043 0.407 0.929 0.500 CA 1.507 15 residues pruned to eliminate duplicates X: 22 19.324 2.233 0.190 0.664 0.952 0.571 CA 1.431 22 residues pruned to eliminate duplicates Y: 12 12.109 2.400 -0.027 0.835 0.909 0.636 CA 1.288 12 residues pruned to eliminate duplicates Z: 7 11.235 2.159 0.145 0.786 1.000 1.000 CA 1.443 11 residues pruned to eliminate duplicates Z: 13 9.763 2.052 0.461 0.755 0.750 0.500 CA 0.999 13 residues pruned to eliminate duplicates Z: 30 18.604 2.195 0.068 0.627 0.931 0.552 CA 1.404 26 residues pruned to eliminate duplicates Z: 17 14.229 2.049 0.362 0.523 0.938 0.688 CB 1.329 21 residues pruned to eliminate duplicates Z: 16 15.054 2.096 0.350 0.796 0.933 0.733 CA 1.136 16 residues pruned to eliminate duplicates Z: 15 11.952 2.230 -0.023 0.478 1.000 0.786 CA 1.500 15 residues pruned to eliminate duplicates Z: 27 13.466 2.059 0.178 0.486 0.885 0.577 CA 1.249 25 residues pruned to eliminate duplicates Z: 24 20.691 2.163 0.317 0.842 0.913 0.391 CA 1.236 25 residues pruned to eliminate duplicates Z: 8 4.910 1.754 0.692 0.458 0.714 0.571 N 0.913 8 residues pruned to eliminate duplicates Z: 14 13.174 2.173 0.295 0.828 1.000 0.923 CA 0.978 14 residues pruned to eliminate duplicates Z: 12 12.215 2.030 0.490 0.573 0.727 0.455 CA 1.560 12 residues pruned to eliminate duplicates Z: 29 18.928 2.137 0.247 0.467 0.857 0.571 CB 1.621 47 residues pruned to eliminate duplicates Z: 19 15.410 1.996 0.446 0.817 0.778 0.611 CA 1.228 19 residues pruned to eliminate duplicates Z: 21 10.150 1.943 0.106 0.389 0.850 0.650 CB 1.397 21 residues pruned to eliminate duplicates Z: 13 6.256 1.829 0.128 0.412 0.833 0.500 CB 1.152 13 residues pruned to eliminate duplicates Z: 11 8.732 2.115 0.248 0.365 0.900 0.500 CB 1.344 11 residues pruned to eliminate duplicates Z: 19 13.373 2.139 0.249 0.460 0.889 0.556 CB 1.382 20 residues pruned to eliminate duplicates Z: 15 14.584 2.188 0.171 0.516 0.929 0.643 N 1.612 15 residues pruned to eliminate duplicates Z: 11 5.362 1.724 0.200 0.251 0.900 0.400 CA 1.212 Z: 30 17.883 2.260 0.177 0.613 0.793 0.621 CA 1.415 30 residues pruned to eliminate duplicates Z: 8 3.538 1.946 0.136 0.287 0.571 0.429 N 1.345 8 residues pruned to eliminate duplicates Z: 16 11.201 2.030 0.379 0.419 0.800 0.600 CA 1.405 14 residues pruned to eliminate duplicates Z: 32 18.701 2.179 0.214 0.598 0.903 0.548 CA 1.280 32 residues pruned to eliminate duplicates Z: 15 12.985 1.949 0.583 0.830 0.929 0.786 CA 0.911 16 residues pruned to eliminate duplicates Z: 13 13.439 2.069 0.412 0.507 0.917 0.500 CA 1.437 15 residues pruned to eliminate duplicates Z: 6 3.226 1.553 0.311 0.261 1.000 0.400 CB 0.931 Z: 7 3.096 1.784 0.071 0.404 0.667 0.500 CB 1.097 Z: 27 24.353 2.135 0.368 0.796 0.923 0.654 CA 1.367 23 residues pruned to eliminate duplicates Z: 27 14.714 2.091 0.538 0.557 0.692 0.385 CA 1.226 27 residues pruned to eliminate duplicates Z: 25 14.557 2.083 0.132 0.783 0.875 0.667 CA 1.122 25 residues pruned to eliminate duplicates 7 1.025 1.726 -0.519 0.677 0.833 0.833 CB 0.514 ? Z: 16 12.927 2.151 0.270 0.429 0.800 0.600 N 1.644 16 residues pruned to eliminate duplicates Z: 9 3.238 1.835 0.186 0.243 0.625 0.500 CA 1.133 9 residues pruned to eliminate duplicates Z: 13 11.548 2.016 0.318 0.754 0.833 0.667 CB 1.201 16 residues pruned to eliminate duplicates Z: 9 4.847 2.095 -0.183 0.466 0.750 0.625 CB 1.382 9 residues pruned to eliminate duplicates Z: 23 11.542 2.063 0.309 0.429 0.773 0.545 CA 1.270 23 residues pruned to eliminate duplicates Z: 7 4.541 2.068 0.393 0.283 0.667 0.167 CB 1.233 7 residues pruned to eliminate duplicates Z: 6 3.178 1.636 0.092 0.558 0.800 0.600 C 0.939 6 residues pruned to eliminate duplicates Z: 7 11.456 1.824 0.623 0.775 1.000 0.833 N 1.240 7 residues pruned to eliminate duplicates Z: 17 11.346 2.040 0.411 0.719 0.938 0.750 CA 0.862 17 residues pruned to eliminate duplicates Z: 7 2.774 1.532 0.395 0.434 0.667 0.500 C 0.851 7 residues pruned to eliminate duplicates Z: 11 8.620 1.970 0.195 0.526 0.800 0.700 CB 1.411 11 residues pruned to eliminate duplicates Z: 9 4.278 1.618 0.336 0.284 0.875 0.500 CB 1.020 9 residues pruned to eliminate duplicates Z: 17 13.807 2.021 0.476 0.754 0.938 0.625 CA 0.984 17 residues pruned to eliminate duplicates Z: 9 5.931 1.759 0.362 0.658 0.875 0.875 CB 0.864 Z: 31 19.305 2.130 0.250 0.561 0.800 0.500 CA 1.559 31 residues pruned to eliminate duplicates Z: 7 2.676 1.723 0.131 0.334 0.833 0.667 CB 0.806 Z: 6 7.510 1.825 0.115 0.755 1.000 1.000 N 1.315 Z: 16 15.619 2.089 0.173 0.569 1.000 0.467 N 1.540 16 residues pruned to eliminate duplicates 7 1.953 1.429 0.039 0.350 0.667 0.500 CB 0.948 ? Z: 17 13.385 2.046 0.333 0.887 0.938 0.750 CA 0.944 17 residues pruned to eliminate duplicates Z: 19 11.971 2.010 0.135 0.487 0.944 0.722 N 1.326 19 residues pruned to eliminate duplicates Z: 7 8.116 1.882 0.312 0.830 1.000 1.000 CA 1.009 7 residues pruned to eliminate duplicates Z: 25 15.402 2.115 0.246 0.421 0.833 0.583 CA 1.554 25 residues pruned to eliminate duplicates Z: 19 16.262 2.153 0.576 0.678 0.778 0.611 CA 1.233 19 residues pruned to eliminate duplicates Z: 10 6.681 2.058 0.140 0.222 0.889 0.333 CA 1.479 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 5.871 1.878 0.033 0.239 0.706 0.471 CB 1.407 18 residues pruned to eliminate duplicates Z: 29 17.056 2.146 0.317 0.380 0.857 0.571 CB 1.512 29 residues pruned to eliminate duplicates Z: 31 15.282 2.009 0.308 0.445 0.867 0.533 CB 1.297 28 residues pruned to eliminate duplicates Z: 6 4.105 1.862 0.173 0.255 1.000 0.800 CA 1.113 6 residues pruned to eliminate duplicates Z: 20 12.535 2.066 0.243 0.430 0.842 0.684 N 1.430 20 residues pruned to eliminate duplicates Z: 20 15.142 2.242 0.209 0.434 0.895 0.526 CB 1.533 20 residues pruned to eliminate duplicates Z: 27 14.357 2.066 0.305 0.416 0.769 0.577 N 1.483 27 residues pruned to eliminate duplicates Z: 21 15.481 2.083 0.407 0.449 0.950 0.750 CB 1.309 22 residues pruned to eliminate duplicates Z: 6 7.300 2.125 0.292 0.527 1.000 0.800 CB 1.158 6 residues pruned to eliminate duplicates Z: 18 14.350 2.169 0.165 0.529 0.941 0.588 CB 1.423 19 residues pruned to eliminate duplicates Z: 6 4.298 1.990 0.386 0.216 0.800 0.200 CB 1.217 6 residues pruned to eliminate duplicates Z: 17 12.314 2.044 0.158 0.476 0.938 0.500 CA 1.422 17 residues pruned to eliminate duplicates Z: 15 14.396 2.191 0.308 0.492 0.929 0.500 CA 1.458 15 residues pruned to eliminate duplicates Z: 16 14.949 2.081 0.293 0.531 1.000 0.600 CA 1.391 20 residues pruned to eliminate duplicates Z: 6 4.138 1.859 0.235 0.450 0.800 0.800 CA 1.060 6 residues pruned to eliminate duplicates Z: 13 17.070 2.244 0.387 0.587 0.917 0.417 CA 1.589 14 residues pruned to eliminate duplicates Z: 9 8.233 1.992 0.158 0.602 0.875 0.500 CB 1.308 9 residues pruned to eliminate duplicates Z: 16 13.433 2.075 0.253 0.503 1.000 0.333 CA 1.329 16 residues pruned to eliminate duplicates Z: 14 13.292 2.170 0.264 0.546 0.923 0.615 CA 1.392 14 residues pruned to eliminate duplicates Z: 16 15.031 2.116 0.308 0.475 0.933 0.333 CA 1.541 16 residues pruned to eliminate duplicates Z: 7 4.982 1.822 0.296 0.550 0.667 0.000 N 1.230 7 residues pruned to eliminate duplicates Z: 17 13.862 2.005 0.330 0.465 0.938 0.438 CA 1.436 17 residues pruned to eliminate duplicates Z: 15 14.464 2.053 0.331 0.542 0.857 0.429 CA 1.584 15 residues pruned to eliminate duplicates Z: 17 8.742 2.076 0.209 0.512 0.812 0.562 CA 1.059 17 residues pruned to eliminate duplicates Z: 12 13.059 2.205 0.178 0.697 0.909 0.545 CA 1.393 12 residues pruned to eliminate duplicates Z: 14 9.546 2.117 0.257 0.632 0.769 0.385 CA 1.143 14 residues pruned to eliminate duplicates Z: 25 16.995 2.125 0.368 0.607 0.792 0.417 CA 1.361 25 residues pruned to eliminate duplicates Z: 14 12.326 2.127 0.373 0.667 0.769 0.308 CA 1.304 14 residues pruned to eliminate duplicates Z: 17 13.537 2.160 0.289 0.762 0.750 0.312 CA 1.284 17 residues pruned to eliminate duplicates Z: 10 8.292 2.216 0.361 0.674 0.778 0.111 CA 1.003 10 residues pruned to eliminate duplicates Z: 18 13.520 2.148 0.467 0.732 0.824 0.353 CA 1.025 18 residues pruned to eliminate duplicates Z: 10 10.941 2.206 0.369 0.807 1.000 0.667 CA 0.924 10 residues pruned to eliminate duplicates Z: 16 13.095 2.180 0.483 0.615 0.867 0.267 CA 1.082 12 residues pruned to eliminate duplicates Z: 14 16.716 2.123 0.668 0.877 0.923 0.462 CA 1.030 14 residues pruned to eliminate duplicates Z: 25 17.387 2.152 0.429 0.626 0.792 0.333 CA 1.295 25 residues pruned to eliminate duplicates Z: 25 18.483 2.143 0.438 0.604 0.875 0.375 CA 1.267 25 residues pruned to eliminate duplicates Z: 16 10.996 2.092 0.278 0.765 0.867 0.467 CA 0.969 16 residues pruned to eliminate duplicates Z: 10 4.916 2.015 0.342 0.293 0.667 0.333 CA 1.146 10 residues pruned to eliminate duplicates Z: 28 11.186 2.067 0.512 0.517 0.593 0.222 CA 1.143 28 residues pruned to eliminate duplicates Z: 25 17.961 2.134 0.396 0.608 0.917 0.375 CA 1.211 25 residues pruned to eliminate duplicates Z: 25 13.695 2.145 0.293 0.589 0.708 0.292 CA 1.306 25 residues pruned to eliminate duplicates Z: 21 14.199 2.165 0.391 0.601 0.850 0.250 CA 1.127 21 residues pruned to eliminate duplicates Z: 19 13.505 2.163 0.143 0.388 0.889 0.556 N 1.631 19 residues pruned to eliminate duplicates Z: 17 15.830 2.107 0.319 0.467 0.938 0.562 N 1.570 17 residues pruned to eliminate duplicates Z: 27 19.409 2.330 0.035 0.622 0.923 0.654 CA 1.525 27 residues pruned to eliminate duplicates Z: 28 22.551 2.349 0.192 0.627 0.926 0.667 CA 1.486 28 residues pruned to eliminate duplicates Z: 30 17.726 2.213 0.387 0.530 0.862 0.517 CA 1.208 30 residues pruned to eliminate duplicates Z: 25 16.902 2.194 0.227 0.561 0.958 0.708 CA 1.261 25 residues pruned to eliminate duplicates Z: 27 21.920 2.336 0.175 0.622 0.962 0.615 CA 1.452 27 residues pruned to eliminate duplicates Z: 25 14.596 2.166 0.086 0.409 0.833 0.458 CA 1.672 25 residues pruned to eliminate duplicates Z: 31 21.373 2.240 0.233 0.562 0.867 0.633 CA 1.534 31 residues pruned to eliminate duplicates Z: 28 20.406 2.318 0.129 0.585 0.889 0.593 CA 1.556 28 residues pruned to eliminate duplicates Z: 35 22.238 2.181 0.281 0.579 0.912 0.588 CA 1.387 35 residues pruned to eliminate duplicates Z: 22 14.643 2.069 0.410 0.448 0.905 0.571 CA 1.277 22 residues pruned to eliminate duplicates Z: 29 20.306 2.290 0.155 0.590 0.929 0.536 CA 1.433 29 residues pruned to eliminate duplicates Z: 34 18.637 2.209 0.198 0.541 0.818 0.576 CA 1.438 34 residues pruned to eliminate duplicates Z: 24 15.920 2.226 0.097 0.778 0.957 0.696 CA 1.113 24 residues pruned to eliminate duplicates Z: 27 16.283 2.193 0.050 0.527 0.885 0.423 CA 1.527 27 residues pruned to eliminate duplicates Z: 17 16.166 2.371 0.084 0.786 0.938 0.688 CA 1.304 17 residues pruned to eliminate duplicates Z: 16 16.366 2.168 0.380 0.672 0.867 0.400 CB 1.391 16 residues pruned to eliminate duplicates Z: 36 21.333 2.274 0.148 0.628 0.886 0.571 CA 1.383 36 residues pruned to eliminate duplicates Z: 36 24.489 2.196 0.303 0.618 0.914 0.571 CA 1.415 36 residues pruned to eliminate duplicates Z: 28 22.867 2.315 0.213 0.591 0.926 0.556 CA 1.552 28 residues pruned to eliminate duplicates Z: 18 15.145 2.279 0.174 0.706 0.882 0.647 CA 1.290 18 residues pruned to eliminate duplicates Z: 34 17.715 2.218 0.061 0.592 0.848 0.455 CA 1.413 34 residues pruned to eliminate duplicates Z: 33 19.458 2.142 0.163 0.601 0.875 0.562 CA 1.433 33 residues pruned to eliminate duplicates Z: 28 16.237 2.300 0.098 0.594 0.778 0.593 CA 1.454 28 residues pruned to eliminate duplicates Z: 8 12.573 2.273 0.636 0.838 0.857 0.571 CA 1.114 8 residues pruned to eliminate duplicates Z: 40 31.767 2.229 0.272 0.687 0.949 0.590 CA 1.593 40 residues pruned to eliminate duplicates Z: 13 16.920 2.208 0.393 0.820 0.917 0.417 CA 1.312 13 residues pruned to eliminate duplicates Z: 35 25.295 2.247 0.431 0.618 0.794 0.441 CA 1.519 35 residues pruned to eliminate duplicates Z: 14 13.616 2.170 0.546 0.743 0.846 0.538 CA 1.070 14 residues pruned to eliminate duplicates Z: 15 16.364 2.044 0.805 0.692 1.000 0.429 CA 0.995 15 residues pruned to eliminate duplicates Z: 19 10.424 1.807 0.548 0.540 0.778 0.444 CA 1.086 19 residues pruned to eliminate duplicates Z: 28 23.151 2.087 0.469 0.730 0.926 0.519 CA 1.276 28 residues pruned to eliminate duplicates Z: 18 15.572 2.101 0.468 0.723 0.941 0.706 CA 1.064 18 residues pruned to eliminate duplicates Z: 41 25.050 2.172 0.402 0.645 0.850 0.525 CA 1.336 41 residues pruned to eliminate duplicates Z: 23 17.271 2.094 0.464 0.716 0.909 0.500 CA 1.086 23 residues pruned to eliminate duplicates Z: 19 14.274 1.850 0.779 0.603 0.889 0.500 CA 1.043 18 residues pruned to eliminate duplicates Z: 6 6.537 1.708 0.837 0.439 1.000 0.800 CA 0.992 6 residues pruned to eliminate duplicates Z: 15 13.219 2.173 0.414 0.437 0.786 0.500 CB 1.562 14 residues pruned to eliminate duplicates Z: 6 5.792 1.676 0.619 0.432 1.000 0.400 CB 1.024 3 residues pruned to eliminate duplicates Z: 6 5.685 2.173 0.067 0.423 0.800 0.400 N 1.484 7 residues pruned to eliminate duplicates Z: 6 5.433 1.937 0.162 0.436 0.800 0.400 N 1.442 6 residues pruned to eliminate duplicates Z: 6 4.438 1.684 -0.134 0.694 0.800 0.400 C 1.426 6 residues pruned to eliminate duplicates Z: 9 8.764 2.267 0.147 0.256 1.000 0.375 N 1.576 12 residues pruned to eliminate duplicates 115 residues left after pruning, divided into chains as follows: A: 15 B: 21 C: 40 D: 30 E: 9 CC for partial structure against native data = 11.16 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.639, Connect. = 0.722 for dens.mod. cycle 1 = 0.300, Contrast = 0.675, Connect. = 0.725 for dens.mod. cycle 2 = 0.300, Contrast = 0.768, Connect. = 0.757 for dens.mod. cycle 3 = 0.300, Contrast = 0.781, Connect. = 0.761 for dens.mod. cycle 4 = 0.300, Contrast = 0.786, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.789, Connect. = 0.766 for dens.mod. cycle 6 = 0.300, Contrast = 0.790, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.789, Connect. = 0.771 for dens.mod. cycle 8 = 0.300, Contrast = 0.789, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.788, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1573 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 187 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 19.462 2.106 0.356 0.879 0.905 0.524 CA 1.192 B: 20 16.295 2.055 0.428 0.767 0.895 0.579 CA 1.123 C: 23 21.200 2.210 0.089 0.850 1.000 0.727 CA 1.391 22 residues pruned to eliminate duplicates D: 20 19.076 2.087 0.160 0.860 0.947 0.684 CB 1.403 18 residues pruned to eliminate duplicates E: 16 12.705 2.094 0.526 0.735 0.800 0.467 CA 1.040 16 residues pruned to eliminate duplicates F: 23 20.428 2.091 0.352 0.868 0.909 0.591 CA 1.239 24 residues pruned to eliminate duplicates G: 10 11.556 2.169 0.076 0.819 0.889 0.444 CA 1.408 10 residues pruned to eliminate duplicates H: 18 15.080 2.159 0.069 0.720 0.941 0.765 CA 1.380 17 residues pruned to eliminate duplicates I: 17 14.392 2.016 0.345 0.434 1.000 0.562 N 1.420 J: 10 14.712 2.301 0.228 0.648 0.889 0.778 CA 1.701 K: 14 14.519 2.082 0.271 0.573 0.923 0.538 CB 1.536 15 residues pruned to eliminate duplicates L: 19 19.432 2.284 0.205 0.858 1.000 0.778 CA 1.225 19 residues pruned to eliminate duplicates M: 10 7.037 2.328 -0.320 0.760 0.889 0.778 CB 1.324 10 residues pruned to eliminate duplicates N: 21 22.195 2.097 0.340 0.828 0.950 0.700 CB 1.400 21 residues pruned to eliminate duplicates O: 12 11.784 2.099 0.383 0.494 0.818 0.636 CB 1.504 P: 22 12.737 2.055 0.165 0.433 0.857 0.524 CB 1.451 13 residues pruned to eliminate duplicates Q: 38 16.023 2.122 0.138 0.547 0.811 0.541 CA 1.284 44 residues pruned to eliminate duplicates R: 12 8.575 2.188 0.084 0.476 0.818 0.727 CA 1.366 12 residues pruned to eliminate duplicates S: 20 10.994 2.179 0.045 0.451 0.789 0.632 CB 1.475 T: 19 11.272 2.147 0.265 0.723 0.722 0.444 CA 1.108 19 residues pruned to eliminate duplicates U: 12 7.844 2.125 0.196 0.346 0.818 0.455 CB 1.345 12 residues pruned to eliminate duplicates V: 23 20.093 2.264 0.079 0.856 0.955 0.864 CA 1.355 23 residues pruned to eliminate duplicates W: 23 19.591 2.224 0.127 0.819 0.909 0.591 CA 1.390 23 residues pruned to eliminate duplicates X: 23 26.255 2.203 0.691 0.802 0.864 0.591 CA 1.336 23 residues pruned to eliminate duplicates Y: 26 15.299 2.236 0.130 0.604 0.880 0.520 CA 1.246 26 residues pruned to eliminate duplicates Z: 9 7.139 2.092 0.393 0.419 0.750 0.625 CA 1.257 9 residues pruned to eliminate duplicates Z: 15 14.980 2.164 0.338 0.469 0.929 0.429 N 1.536 15 residues pruned to eliminate duplicates Z: 24 19.631 2.119 0.254 0.805 0.913 0.652 CA 1.293 24 residues pruned to eliminate duplicates Z: 10 8.626 2.122 0.250 0.411 0.889 0.667 N 1.339 10 residues pruned to eliminate duplicates Z: 19 14.595 2.226 0.248 0.556 0.833 0.556 CA 1.408 19 residues pruned to eliminate duplicates Z: 15 16.431 2.140 0.554 0.788 0.786 0.429 CA 1.304 15 residues pruned to eliminate duplicates 6 1.563 1.857 -0.227 0.203 0.600 0.200 N 1.154 ? Z: 9 8.461 2.040 0.076 0.731 0.875 0.625 CA 1.265 9 residues pruned to eliminate duplicates Z: 12 6.013 2.016 0.016 0.522 0.818 0.636 CB 1.058 11 residues pruned to eliminate duplicates Z: 16 18.455 2.149 0.631 0.795 0.800 0.667 CA 1.312 17 residues pruned to eliminate duplicates Z: 18 10.160 2.047 0.064 0.513 0.824 0.588 CB 1.356 19 residues pruned to eliminate duplicates Z: 6 7.142 1.714 0.339 0.626 1.000 0.600 N 1.236 6 residues pruned to eliminate duplicates Z: 30 15.629 2.135 0.224 0.399 0.828 0.552 CB 1.493 32 residues pruned to eliminate duplicates Z: 13 9.623 1.907 0.212 0.769 0.750 0.667 CA 1.263 13 residues pruned to eliminate duplicates Z: 25 21.936 2.248 0.055 0.868 0.917 0.583 CA 1.506 25 residues pruned to eliminate duplicates Z: 8 7.239 1.598 0.479 0.614 0.857 0.714 N 1.212 Z: 9 7.075 2.120 0.077 0.342 0.875 0.750 CA 1.488 9 residues pruned to eliminate duplicates Z: 7 7.696 1.966 0.140 0.708 0.833 0.500 N 1.393 7 residues pruned to eliminate duplicates 6 1.458 1.631 -0.265 0.417 1.000 1.000 CB 0.593 ? Z: 13 9.105 2.214 0.210 0.810 0.667 0.500 CA 1.123 13 residues pruned to eliminate duplicates Z: 9 9.980 1.851 0.358 0.632 1.000 0.625 N 1.240 Z: 10 11.196 2.039 0.264 0.527 1.000 0.667 CB 1.409 21 residues pruned to eliminate duplicates Z: 21 15.152 2.148 0.252 0.411 0.950 0.650 CB 1.456 19 residues pruned to eliminate duplicates Z: 15 10.569 1.895 0.050 0.494 1.000 0.571 CB 1.429 15 residues pruned to eliminate duplicates Z: 16 13.406 2.057 0.330 0.771 0.933 0.533 CA 1.067 16 residues pruned to eliminate duplicates Z: 6 2.699 1.525 0.681 0.402 0.600 0.400 CB 0.870 6 1.721 1.398 -0.318 0.656 1.000 0.600 C 0.698 ? Z: 23 17.995 2.158 0.148 0.878 0.864 0.591 CB 1.302 24 residues pruned to eliminate duplicates Z: 7 4.052 1.646 0.248 0.623 0.833 0.500 CB 0.861 Z: 18 11.979 2.131 0.329 0.419 0.824 0.647 CA 1.356 18 residues pruned to eliminate duplicates Z: 15 10.510 1.945 0.158 0.476 1.000 0.500 CA 1.278 15 residues pruned to eliminate duplicates Z: 17 20.491 2.216 0.468 0.852 0.875 0.562 CA 1.330 17 residues pruned to eliminate duplicates Z: 15 11.132 2.093 0.385 0.470 0.786 0.500 N 1.347 15 residues pruned to eliminate duplicates Z: 14 7.592 1.953 0.214 0.803 0.923 0.769 CA 0.738 14 residues pruned to eliminate duplicates Z: 13 22.034 2.362 0.350 0.856 0.917 0.583 CB 1.604 13 residues pruned to eliminate duplicates Z: 12 6.786 1.866 0.156 0.457 0.818 0.455 N 1.211 12 residues pruned to eliminate duplicates Z: 20 11.823 2.066 0.209 0.746 0.895 0.632 CA 0.973 20 residues pruned to eliminate duplicates Z: 6 3.423 1.594 0.311 0.298 0.800 0.400 N 1.147 Z: 14 8.896 2.019 -0.024 0.507 0.923 0.462 CA 1.347 14 residues pruned to eliminate duplicates 6 1.006 1.309 0.380 0.532 0.600 0.600 CB 0.402 ? Z: 6 3.261 1.717 0.328 0.646 0.800 0.800 N 0.697 6 residues pruned to eliminate duplicates Z: 13 8.605 1.922 0.259 0.506 0.917 0.500 CB 1.113 11 residues pruned to eliminate duplicates Z: 10 4.303 1.602 0.071 0.426 0.889 0.333 CB 1.016 Z: 8 6.029 2.006 0.220 0.558 0.857 0.571 CB 1.026 8 residues pruned to eliminate duplicates Z: 19 12.504 2.063 -0.010 0.508 1.000 0.556 CA 1.431 19 residues pruned to eliminate duplicates Z: 17 13.259 2.020 0.307 0.484 0.875 0.375 CA 1.458 17 residues pruned to eliminate duplicates Z: 30 20.864 2.211 0.144 0.661 0.897 0.655 CA 1.472 30 residues pruned to eliminate duplicates Z: 9 5.813 2.007 0.047 0.199 1.000 0.625 CB 1.399 Z: 18 10.199 1.985 0.138 0.506 0.882 0.471 CA 1.234 18 residues pruned to eliminate duplicates Z: 20 12.093 1.916 0.211 0.547 0.947 0.632 CA 1.206 20 residues pruned to eliminate duplicates Z: 7 2.991 1.870 0.430 0.240 0.500 0.167 CA 1.234 7 residues pruned to eliminate duplicates Z: 18 20.958 2.170 0.717 0.853 0.824 0.588 CA 1.225 18 residues pruned to eliminate duplicates Z: 9 3.343 1.517 0.472 0.271 0.750 0.625 N 0.915 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 14.300 2.168 0.252 0.469 0.867 0.333 CA 1.619 16 residues pruned to eliminate duplicates Z: 19 14.101 2.092 0.121 0.429 1.000 0.500 CA 1.526 16 residues pruned to eliminate duplicates Z: 6 6.074 1.708 0.592 0.463 1.000 0.800 CA 1.037 Z: 7 6.308 1.918 0.253 0.424 0.833 0.500 N 1.391 7 residues pruned to eliminate duplicates Z: 16 14.085 2.163 0.288 0.484 0.933 0.333 CA 1.422 22 residues pruned to eliminate duplicates Z: 17 13.665 2.088 0.115 0.450 1.000 0.438 CA 1.544 17 residues pruned to eliminate duplicates Z: 18 15.276 2.073 0.349 0.437 0.941 0.471 CA 1.502 18 residues pruned to eliminate duplicates Z: 8 13.874 2.022 0.359 0.690 1.000 0.143 CB 1.602 8 residues pruned to eliminate duplicates Z: 16 18.067 2.190 0.338 0.490 1.000 0.400 CA 1.608 19 residues pruned to eliminate duplicates Z: 8 15.142 2.145 0.579 0.637 1.000 0.429 N 1.486 10 residues pruned to eliminate duplicates Z: 8 9.211 2.207 0.087 0.594 0.857 0.286 CB 1.548 8 residues pruned to eliminate duplicates Z: 19 10.078 2.000 0.308 0.514 0.889 0.278 CA 1.007 19 residues pruned to eliminate duplicates Z: 20 16.165 2.162 0.270 0.691 0.895 0.421 CA 1.267 20 residues pruned to eliminate duplicates Z: 21 17.423 2.188 0.310 0.656 0.900 0.550 CA 1.307 19 residues pruned to eliminate duplicates Z: 18 14.005 2.034 0.565 0.730 0.941 0.235 CA 0.922 18 residues pruned to eliminate duplicates Z: 19 15.611 2.225 0.289 0.708 0.889 0.611 CA 1.195 19 residues pruned to eliminate duplicates Z: 23 12.152 2.058 0.097 0.616 0.864 0.591 CA 1.191 23 residues pruned to eliminate duplicates Z: 20 12.338 2.133 0.441 0.665 0.737 0.316 CA 1.072 20 residues pruned to eliminate duplicates Z: 15 13.713 2.166 0.257 0.629 0.857 0.429 CA 1.391 15 residues pruned to eliminate duplicates Z: 19 18.014 2.177 0.355 0.690 0.889 0.389 CA 1.361 19 residues pruned to eliminate duplicates Z: 12 8.782 2.175 0.163 0.676 0.636 0.273 CA 1.398 12 residues pruned to eliminate duplicates Z: 14 7.361 2.219 0.267 0.621 0.692 0.231 CA 0.935 14 residues pruned to eliminate duplicates Z: 20 14.535 2.164 0.380 0.617 0.842 0.263 CA 1.187 20 residues pruned to eliminate duplicates Z: 21 17.458 2.127 0.434 0.626 0.950 0.350 CA 1.197 20 residues pruned to eliminate duplicates Z: 17 13.139 2.050 0.504 0.827 1.000 0.688 CA 0.803 17 residues pruned to eliminate duplicates Z: 16 12.132 2.201 0.456 0.709 0.800 0.400 CA 1.010 16 residues pruned to eliminate duplicates Z: 15 7.760 2.060 0.228 0.610 0.714 0.286 CA 1.034 15 residues pruned to eliminate duplicates Z: 22 14.735 2.155 0.265 0.608 0.857 0.238 CA 1.242 22 residues pruned to eliminate duplicates Z: 23 16.615 2.109 0.290 0.626 0.864 0.364 CA 1.340 23 residues pruned to eliminate duplicates Z: 21 14.577 2.166 0.242 0.646 0.750 0.400 CA 1.410 21 residues pruned to eliminate duplicates Z: 29 24.701 2.304 0.152 0.660 0.964 0.607 CA 1.572 29 residues pruned to eliminate duplicates Z: 16 10.479 2.074 0.086 0.480 0.867 0.600 CA 1.415 16 residues pruned to eliminate duplicates Z: 30 25.819 2.301 0.257 0.668 0.966 0.655 CA 1.470 37 residues pruned to eliminate duplicates Z: 6 3.037 1.602 0.421 0.340 0.800 0.800 CA 0.887 6 residues pruned to eliminate duplicates Z: 11 8.131 2.043 -0.061 0.565 0.800 0.600 CA 1.573 11 residues pruned to eliminate duplicates Z: 14 11.284 2.229 0.074 0.501 0.769 0.615 CA 1.699 14 residues pruned to eliminate duplicates Z: 27 20.825 2.250 0.222 0.609 0.923 0.615 CA 1.450 27 residues pruned to eliminate duplicates Z: 18 12.217 2.172 0.056 0.499 0.882 0.529 CA 1.466 18 residues pruned to eliminate duplicates Z: 30 18.995 2.282 0.094 0.609 0.897 0.483 CA 1.421 30 residues pruned to eliminate duplicates Z: 22 17.948 2.249 0.289 0.570 0.905 0.476 CA 1.396 22 residues pruned to eliminate duplicates Z: 28 18.795 2.319 0.111 0.597 0.815 0.556 CA 1.571 28 residues pruned to eliminate duplicates Z: 25 19.169 2.223 0.207 0.549 0.875 0.542 CA 1.588 25 residues pruned to eliminate duplicates Z: 27 23.876 2.286 0.234 0.576 0.923 0.577 CA 1.672 29 residues pruned to eliminate duplicates Z: 16 17.421 2.205 0.376 0.763 0.933 0.600 CA 1.258 16 residues pruned to eliminate duplicates Z: 35 24.378 2.302 0.146 0.685 0.941 0.676 CA 1.421 27 residues pruned to eliminate duplicates Z: 22 22.575 2.171 0.073 0.850 1.000 0.762 CA 1.567 23 residues pruned to eliminate duplicates Z: 23 17.769 2.140 0.098 0.839 0.909 0.727 CA 1.325 23 residues pruned to eliminate duplicates Z: 29 18.160 2.294 0.071 0.593 0.821 0.679 CA 1.556 29 residues pruned to eliminate duplicates Z: 40 23.788 2.231 0.181 0.611 0.897 0.641 CA 1.450 40 residues pruned to eliminate duplicates Z: 30 20.378 2.273 0.191 0.569 0.862 0.483 CA 1.517 30 residues pruned to eliminate duplicates Z: 53 26.063 2.217 0.293 0.590 0.846 0.481 CA 1.368 53 residues pruned to eliminate duplicates Z: 34 28.028 2.281 0.297 0.666 0.879 0.515 CA 1.610 35 residues pruned to eliminate duplicates Z: 22 22.499 2.238 0.402 0.823 0.857 0.667 CA 1.380 18 residues pruned to eliminate duplicates Z: 25 21.898 2.237 0.258 0.877 0.875 0.583 CA 1.318 25 residues pruned to eliminate duplicates Z: 24 25.489 2.208 0.365 0.873 0.913 0.609 CB 1.407 25 residues pruned to eliminate duplicates Z: 24 20.927 2.154 0.236 0.834 0.870 0.565 CB 1.413 24 residues pruned to eliminate duplicates Z: 41 28.559 2.149 0.443 0.661 0.900 0.575 CA 1.394 41 residues pruned to eliminate duplicates Z: 18 14.990 2.101 0.221 0.732 0.941 0.824 CA 1.222 14 residues pruned to eliminate duplicates Z: 19 21.765 2.240 0.619 0.856 0.778 0.500 CA 1.342 19 residues pruned to eliminate duplicates Z: 43 29.004 2.209 0.272 0.653 0.881 0.667 CA 1.569 43 residues pruned to eliminate duplicates Z: 24 22.778 2.230 0.328 0.817 0.913 0.522 CA 1.334 24 residues pruned to eliminate duplicates Z: 22 19.806 2.157 0.543 0.696 0.857 0.333 CA 1.267 22 residues pruned to eliminate duplicates Z: 20 20.597 2.086 0.534 0.700 1.000 0.421 CA 1.230 20 residues pruned to eliminate duplicates Z: 40 30.078 2.250 0.365 0.626 0.897 0.538 CA 1.552 40 residues pruned to eliminate duplicates Z: 40 26.594 2.234 0.329 0.653 0.821 0.487 CA 1.515 40 residues pruned to eliminate duplicates Z: 6 2.153 1.777 0.052 0.253 0.800 0.600 CA 0.855 6 residues pruned to eliminate duplicates Z: 14 9.025 1.916 0.372 0.573 0.923 0.462 CA 0.962 14 residues pruned to eliminate duplicates Z: 6 2.514 1.796 0.115 0.278 0.800 0.800 CA 0.902 6 residues pruned to eliminate duplicates Z: 12 12.858 2.146 0.389 0.436 0.909 0.636 CB 1.529 12 residues pruned to eliminate duplicates Z: 7 7.585 1.890 0.366 0.451 1.000 0.667 CA 1.261 7 residues pruned to eliminate duplicates Z: 10 5.189 2.317 -0.056 0.347 0.667 0.222 CB 1.400 10 residues pruned to eliminate duplicates Z: 15 8.052 1.901 0.263 0.309 0.786 0.286 CA 1.411 15 residues pruned to eliminate duplicates Z: 30 14.527 2.168 0.039 0.389 0.862 0.586 N 1.564 30 residues pruned to eliminate duplicates Z: 30 15.923 2.086 0.286 0.400 0.828 0.655 CA 1.479 30 residues pruned to eliminate duplicates Z: 32 17.688 2.144 0.268 0.384 0.871 0.516 CB 1.519 33 residues pruned to eliminate duplicates Z: 6 4.544 2.141 0.026 0.414 0.800 0.600 CA 1.265 6 residues pruned to eliminate duplicates Z: 17 13.198 2.232 0.145 0.463 0.875 0.625 CB 1.533 17 residues pruned to eliminate duplicates Z: 21 12.821 2.114 0.178 0.423 0.900 0.550 CB 1.387 21 residues pruned to eliminate duplicates Z: 20 14.663 2.161 0.084 0.496 0.947 0.526 CB 1.522 20 residues pruned to eliminate duplicates Z: 20 10.952 2.175 0.074 0.403 0.842 0.579 CA 1.414 20 residues pruned to eliminate duplicates Z: 20 13.502 2.220 0.127 0.440 0.895 0.737 CB 1.472 20 residues pruned to eliminate duplicates Z: 18 13.316 2.256 0.013 0.480 0.941 0.765 CA 1.531 18 residues pruned to eliminate duplicates Z: 19 11.388 2.117 0.068 0.486 0.889 0.611 CB 1.355 19 residues pruned to eliminate duplicates Z: 13 11.837 2.106 0.353 0.651 0.917 0.750 CA 1.137 13 residues pruned to eliminate duplicates Z: 23 11.867 2.056 0.078 0.377 0.909 0.636 CB 1.432 23 residues pruned to eliminate duplicates Z: 19 14.131 2.113 0.055 0.507 0.944 0.611 CA 1.572 19 residues pruned to eliminate duplicates Z: 18 12.226 2.211 0.095 0.495 0.882 0.647 CA 1.395 18 residues pruned to eliminate duplicates Z: 20 12.054 2.225 0.107 0.438 0.842 0.684 CB 1.420 20 residues pruned to eliminate duplicates Z: 18 15.335 2.264 0.070 0.490 1.000 0.647 CB 1.551 18 residues pruned to eliminate duplicates Z: 32 16.181 2.152 0.183 0.315 0.871 0.452 CB 1.608 32 residues pruned to eliminate duplicates Z: 22 13.124 2.134 0.111 0.414 0.857 0.667 CA 1.543 22 residues pruned to eliminate duplicates Z: 19 14.365 2.215 0.167 0.470 0.944 0.611 CB 1.430 19 residues pruned to eliminate duplicates Z: 8 9.157 2.375 0.121 0.298 1.000 0.286 N 1.630 9 residues pruned to eliminate duplicates Z: 6 8.792 2.222 0.528 0.277 0.800 0.200 CA 1.863 6 residues pruned to eliminate duplicates Z: 9 10.807 2.393 0.128 0.254 1.000 0.250 CB 1.877 8 residues pruned to eliminate duplicates 114 residues left after pruning, divided into chains as follows: A: 14 B: 21 C: 40 D: 30 E: 9 CC for partial structure against native data = 11.14 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.646, Connect. = 0.722 for dens.mod. cycle 1 = 0.300, Contrast = 0.682, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.776, Connect. = 0.758 for dens.mod. cycle 3 = 0.300, Contrast = 0.788, Connect. = 0.761 for dens.mod. cycle 4 = 0.300, Contrast = 0.791, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.792, Connect. = 0.766 for dens.mod. cycle 6 = 0.300, Contrast = 0.792, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.791, Connect. = 0.771 for dens.mod. cycle 8 = 0.300, Contrast = 0.790, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.789, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1559 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 188 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 13.434 2.242 -0.068 0.890 1.000 0.929 CA 1.236 B: 29 25.094 2.346 0.225 0.649 0.964 0.714 CA 1.489 15 residues pruned to eliminate duplicates C: 15 12.183 2.163 0.318 0.785 0.857 0.714 CA 1.037 D: 23 19.837 2.223 0.301 0.831 0.864 0.636 CA 1.272 15 residues pruned to eliminate duplicates E: 21 10.117 2.097 -0.086 0.445 0.850 0.650 CA 1.469 F: 23 15.609 2.180 0.026 0.818 0.909 0.773 CA 1.242 23 residues pruned to eliminate duplicates G: 9 6.790 2.115 0.221 0.356 0.875 0.250 CA 1.242 H: 14 10.665 2.089 0.356 0.792 0.923 0.538 CA 0.875 14 residues pruned to eliminate duplicates I: 13 5.784 2.024 0.042 0.292 0.667 0.333 N 1.499 J: 16 13.724 2.120 0.058 0.874 0.933 0.733 CA 1.232 16 residues pruned to eliminate duplicates K: 17 16.174 2.180 0.446 0.770 1.000 0.688 CA 1.010 13 residues pruned to eliminate duplicates L: 11 11.487 2.136 0.144 0.842 1.000 0.600 CA 1.108 11 residues pruned to eliminate duplicates M: 15 10.869 1.883 0.255 0.530 0.929 0.571 CB 1.286 7 residues pruned to eliminate duplicates N: 8 7.091 2.249 -0.090 0.765 0.857 0.429 CB 1.208 8 residues pruned to eliminate duplicates O: 29 22.835 2.325 0.174 0.675 0.857 0.571 CA 1.570 29 residues pruned to eliminate duplicates P: 41 26.252 2.208 0.249 0.647 0.925 0.650 CA 1.419 41 residues pruned to eliminate duplicates Q: 12 11.985 2.066 0.120 0.589 1.000 0.636 CB 1.434 14 residues pruned to eliminate duplicates R: 15 17.704 2.229 0.528 0.847 0.857 0.500 CA 1.203 16 residues pruned to eliminate duplicates S: 9 5.795 2.192 0.198 0.290 0.875 0.625 CB 1.129 9 residues pruned to eliminate duplicates T: 16 16.340 2.140 0.388 0.481 0.933 0.400 CA 1.552 15 residues pruned to eliminate duplicates U: 37 21.337 2.192 0.106 0.665 0.944 0.722 CA 1.334 37 residues pruned to eliminate duplicates V: 19 21.507 2.132 0.703 0.809 0.889 0.333 CA 1.200 19 residues pruned to eliminate duplicates W: 6 6.056 1.826 0.226 0.796 0.800 0.800 CA 1.167 X: 15 13.085 2.238 0.181 0.836 0.857 0.643 CA 1.156 15 residues pruned to eliminate duplicates Y: 18 20.904 2.316 0.429 0.800 0.824 0.529 CA 1.431 18 residues pruned to eliminate duplicates Z: 16 14.217 2.080 0.309 0.503 0.867 0.333 CA 1.550 16 residues pruned to eliminate duplicates Z: 23 15.752 2.250 -0.007 0.847 0.909 0.682 CA 1.228 23 residues pruned to eliminate duplicates Z: 14 9.217 2.039 0.175 0.561 0.923 0.615 CB 1.090 14 residues pruned to eliminate duplicates Z: 10 11.889 2.172 0.101 0.865 0.889 0.667 CB 1.365 10 residues pruned to eliminate duplicates Z: 16 14.791 1.952 0.296 0.535 1.000 0.467 CB 1.459 16 residues pruned to eliminate duplicates Z: 12 11.429 2.065 0.333 0.389 0.818 0.364 N 1.722 13 residues pruned to eliminate duplicates Z: 8 6.762 1.902 0.185 0.533 0.857 0.429 CB 1.281 8 residues pruned to eliminate duplicates Z: 19 18.196 2.264 0.306 0.827 0.944 0.500 CA 1.158 19 residues pruned to eliminate duplicates Z: 19 13.577 2.101 0.066 0.508 0.889 0.667 CA 1.595 19 residues pruned to eliminate duplicates Z: 32 21.116 2.271 0.165 0.623 0.968 0.581 CA 1.320 32 residues pruned to eliminate duplicates Z: 11 13.021 2.164 0.317 0.673 1.000 0.900 CA 1.232 13 residues pruned to eliminate duplicates Z: 17 22.346 2.113 0.576 0.885 0.938 0.562 CA 1.292 17 residues pruned to eliminate duplicates Z: 17 18.548 2.129 0.388 0.867 1.000 0.750 CA 1.148 18 residues pruned to eliminate duplicates Z: 20 17.471 2.170 0.445 0.854 0.789 0.316 CA 1.196 20 residues pruned to eliminate duplicates Z: 6 2.846 1.977 -0.173 0.178 0.800 0.400 N 1.436 6 residues pruned to eliminate duplicates Z: 17 16.040 2.234 0.540 0.777 0.812 0.500 CA 1.123 17 residues pruned to eliminate duplicates Z: 14 5.339 1.674 0.162 0.393 0.846 0.462 N 1.008 10 residues pruned to eliminate duplicates Z: 30 13.421 2.128 0.139 0.391 0.793 0.552 CA 1.455 31 residues pruned to eliminate duplicates Z: 19 13.971 2.153 0.284 0.847 0.778 0.611 CA 1.137 19 residues pruned to eliminate duplicates Z: 18 10.754 2.032 0.042 0.405 0.941 0.588 CA 1.447 18 residues pruned to eliminate duplicates Z: 7 3.291 1.676 0.013 0.516 0.833 0.667 N 0.934 Z: 16 15.888 2.101 0.370 0.865 0.800 0.467 CA 1.305 16 residues pruned to eliminate duplicates Z: 8 10.516 2.255 0.269 0.407 1.000 0.571 CB 1.532 8 residues pruned to eliminate duplicates Z: 29 18.990 2.167 0.105 0.620 0.929 0.750 CA 1.441 29 residues pruned to eliminate duplicates Z: 18 20.875 2.168 0.470 0.808 0.941 0.706 CA 1.291 18 residues pruned to eliminate duplicates Z: 8 8.913 2.270 0.162 0.385 1.000 0.429 CB 1.443 8 residues pruned to eliminate duplicates Z: 22 13.438 2.119 0.132 0.418 0.857 0.476 CA 1.553 20 residues pruned to eliminate duplicates Z: 14 5.520 1.934 0.056 0.346 0.769 0.538 CA 1.151 14 residues pruned to eliminate duplicates Z: 7 4.360 2.159 0.102 0.549 0.833 0.333 CA 0.856 7 residues pruned to eliminate duplicates Z: 7 9.178 1.913 0.383 0.808 1.000 0.500 CB 1.083 7 residues pruned to eliminate duplicates Z: 21 18.591 1.833 0.690 0.826 0.850 0.400 CA 1.191 21 residues pruned to eliminate duplicates Z: 11 5.917 1.584 0.014 0.639 0.900 0.700 CB 1.136 7 residues pruned to eliminate duplicates Z: 8 8.193 2.096 -0.089 0.862 1.000 0.714 CB 1.190 8 residues pruned to eliminate duplicates Z: 8 8.103 2.130 0.194 0.427 1.000 0.571 CB 1.299 8 residues pruned to eliminate duplicates 6 1.879 1.547 -0.105 0.624 0.800 0.600 N 0.675 ? Z: 7 7.069 2.105 0.063 0.886 1.000 1.000 CB 0.930 7 residues pruned to eliminate duplicates Z: 8 6.988 2.208 0.207 0.407 1.000 0.714 CB 1.092 8 residues pruned to eliminate duplicates Z: 22 13.292 2.073 0.218 0.398 0.857 0.476 CB 1.492 22 residues pruned to eliminate duplicates Z: 25 18.363 2.005 0.499 0.691 0.875 0.667 CA 1.197 25 residues pruned to eliminate duplicates Z: 15 10.324 2.246 0.013 0.420 0.786 0.643 CA 1.678 15 residues pruned to eliminate duplicates Z: 14 5.303 1.825 -0.058 0.294 0.769 0.462 N 1.400 14 residues pruned to eliminate duplicates Z: 8 9.895 2.076 0.145 0.595 1.000 0.857 CB 1.437 Z: 33 22.395 2.181 0.131 0.670 0.969 0.688 CA 1.416 33 residues pruned to eliminate duplicates Z: 11 10.500 2.046 0.450 0.447 0.800 0.500 CA 1.477 11 residues pruned to eliminate duplicates Z: 37 21.397 2.222 0.104 0.633 0.917 0.694 CA 1.399 37 residues pruned to eliminate duplicates Z: 10 15.016 2.150 0.608 0.745 0.889 0.333 CA 1.309 10 residues pruned to eliminate duplicates Z: 17 12.453 1.954 0.452 0.861 0.750 0.438 CA 1.075 17 residues pruned to eliminate duplicates Z: 13 6.916 2.221 -0.118 0.357 0.833 0.667 CA 1.426 13 residues pruned to eliminate duplicates Z: 12 10.976 2.106 0.324 0.668 0.909 0.909 CA 1.118 12 residues pruned to eliminate duplicates Z: 23 13.007 1.970 0.447 0.621 0.864 0.500 CA 1.005 23 residues pruned to eliminate duplicates Z: 7 7.009 1.765 0.271 0.657 0.833 0.667 N 1.323 7 residues pruned to eliminate duplicates Z: 33 12.260 2.016 0.076 0.340 0.875 0.562 CA 1.361 33 residues pruned to eliminate duplicates Z: 37 19.665 2.125 0.229 0.657 0.889 0.639 CA 1.220 37 residues pruned to eliminate duplicates Z: 23 21.707 2.173 0.622 0.812 0.773 0.500 CA 1.295 23 residues pruned to eliminate duplicates Z: 7 2.719 1.696 1.123 0.267 0.833 0.667 CB 0.483 Z: 32 18.544 2.263 0.059 0.669 0.935 0.613 CA 1.271 32 residues pruned to eliminate duplicates Z: 14 11.829 2.109 0.337 0.771 0.846 0.692 CA 1.082 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.334 1.665 0.547 0.484 1.000 0.800 CA 0.765 6 residues pruned to eliminate duplicates Z: 17 16.250 2.044 0.372 0.465 1.000 0.500 N 1.501 25 residues pruned to eliminate duplicates Z: 7 6.959 1.946 0.484 0.349 0.833 0.333 CA 1.390 7 residues pruned to eliminate duplicates Z: 15 17.341 2.242 0.440 0.503 0.929 0.500 N 1.541 15 residues pruned to eliminate duplicates Z: 15 19.394 2.268 0.386 0.508 1.000 0.571 N 1.635 16 residues pruned to eliminate duplicates Z: 7 9.293 1.971 0.202 0.768 1.000 0.333 N 1.264 7 residues pruned to eliminate duplicates Z: 14 15.557 2.112 0.326 0.572 0.923 0.462 CA 1.557 14 residues pruned to eliminate duplicates Z: 17 18.143 2.066 0.417 0.462 1.000 0.500 N 1.611 17 residues pruned to eliminate duplicates Z: 7 8.619 2.187 0.459 0.604 0.667 0.333 CB 1.498 7 residues pruned to eliminate duplicates Z: 20 16.000 2.239 0.206 0.648 0.842 0.526 CA 1.406 20 residues pruned to eliminate duplicates Z: 26 16.161 2.050 0.466 0.502 0.840 0.320 CB 1.279 19 residues pruned to eliminate duplicates Z: 10 8.903 1.945 0.456 0.654 0.778 0.222 CA 1.167 10 residues pruned to eliminate duplicates Z: 16 13.576 2.188 0.169 0.623 0.867 0.467 CB 1.409 18 residues pruned to eliminate duplicates Z: 19 22.922 2.067 0.694 0.750 1.000 0.556 CA 1.234 23 residues pruned to eliminate duplicates Z: 10 10.507 2.261 0.434 0.715 0.778 0.333 CA 1.143 10 residues pruned to eliminate duplicates Z: 24 13.058 2.074 0.217 0.601 0.783 0.478 CA 1.251 24 residues pruned to eliminate duplicates Z: 14 14.151 2.252 0.402 0.628 0.769 0.308 CA 1.432 14 residues pruned to eliminate duplicates Z: 16 12.976 2.174 0.300 0.588 0.800 0.400 CA 1.362 16 residues pruned to eliminate duplicates Z: 25 12.533 2.099 0.247 0.504 0.750 0.250 CA 1.297 25 residues pruned to eliminate duplicates Z: 21 15.230 2.132 0.481 0.568 0.750 0.350 CA 1.346 21 residues pruned to eliminate duplicates Z: 21 16.007 2.198 0.406 0.618 0.800 0.450 CA 1.294 21 residues pruned to eliminate duplicates Z: 22 20.569 2.199 0.520 0.628 0.857 0.381 CA 1.390 22 residues pruned to eliminate duplicates Z: 24 19.546 2.114 0.531 0.574 0.870 0.261 CA 1.350 24 residues pruned to eliminate duplicates Z: 23 14.890 2.108 0.321 0.586 0.818 0.545 CA 1.282 23 residues pruned to eliminate duplicates Z: 20 13.420 2.213 0.444 0.645 0.737 0.316 CA 1.141 20 residues pruned to eliminate duplicates Z: 6 5.223 1.927 0.522 0.454 0.800 0.600 CA 1.044 6 residues pruned to eliminate duplicates Z: 14 6.080 1.704 0.331 0.547 0.769 0.385 CA 0.923 14 residues pruned to eliminate duplicates Z: 42 23.363 2.166 0.127 0.629 0.951 0.732 CA 1.392 44 residues pruned to eliminate duplicates Z: 6 3.410 2.025 0.063 0.290 0.800 0.800 CA 1.121 8 residues pruned to eliminate duplicates Z: 6 5.483 1.809 0.765 0.400 0.800 0.600 CA 1.067 6 residues pruned to eliminate duplicates Z: 31 25.705 2.325 0.196 0.629 0.933 0.567 CA 1.602 31 residues pruned to eliminate duplicates Z: 29 24.036 2.344 0.168 0.621 0.893 0.571 CA 1.658 29 residues pruned to eliminate duplicates Z: 28 24.135 2.391 0.158 0.657 0.889 0.444 CA 1.632 28 residues pruned to eliminate duplicates Z: 7 6.529 1.809 0.382 0.513 1.000 0.667 CB 1.053 7 residues pruned to eliminate duplicates Z: 31 20.241 2.226 0.117 0.634 0.933 0.567 CA 1.404 31 residues pruned to eliminate duplicates Z: 53 28.375 2.194 0.287 0.650 0.865 0.538 CA 1.401 51 residues pruned to eliminate duplicates Z: 16 11.841 2.233 -0.016 0.806 0.867 0.667 CA 1.229 16 residues pruned to eliminate duplicates Z: 32 22.817 2.295 0.198 0.703 0.871 0.613 CA 1.422 32 residues pruned to eliminate duplicates Z: 29 23.124 2.339 0.184 0.625 0.929 0.500 CA 1.511 29 residues pruned to eliminate duplicates Z: 35 24.292 2.266 0.288 0.656 0.824 0.529 CA 1.500 35 residues pruned to eliminate duplicates Z: 32 26.662 2.289 0.221 0.654 0.935 0.581 CA 1.587 32 residues pruned to eliminate duplicates Z: 37 22.307 2.272 0.099 0.711 0.889 0.556 CA 1.383 37 residues pruned to eliminate duplicates Z: 40 27.137 2.245 0.297 0.654 0.897 0.590 CA 1.440 40 residues pruned to eliminate duplicates Z: 40 21.833 2.215 0.111 0.611 0.872 0.513 CA 1.467 40 residues pruned to eliminate duplicates Z: 29 21.591 2.389 0.201 0.617 0.821 0.429 CA 1.550 29 residues pruned to eliminate duplicates Z: 12 10.007 2.384 0.301 0.764 0.636 0.455 CA 1.210 12 residues pruned to eliminate duplicates Z: 40 26.831 2.277 0.296 0.660 0.872 0.590 CA 1.440 37 residues pruned to eliminate duplicates Z: 17 20.149 2.182 0.377 0.877 0.938 0.562 CA 1.298 20 residues pruned to eliminate duplicates Z: 15 17.698 2.230 0.435 0.853 0.857 0.429 CA 1.275 15 residues pruned to eliminate duplicates Z: 41 25.107 2.251 0.301 0.620 0.850 0.525 CA 1.423 38 residues pruned to eliminate duplicates Z: 21 17.012 2.096 0.450 0.820 0.850 0.500 CA 1.115 21 residues pruned to eliminate duplicates Z: 17 17.719 2.272 0.435 0.848 0.812 0.562 CA 1.240 17 residues pruned to eliminate duplicates Z: 38 19.318 2.166 0.290 0.657 0.757 0.541 CA 1.298 38 residues pruned to eliminate duplicates Z: 40 19.736 2.224 0.276 0.609 0.718 0.564 CA 1.398 40 residues pruned to eliminate duplicates Z: 24 23.414 2.110 0.470 0.756 1.000 0.609 CA 1.253 24 residues pruned to eliminate duplicates Z: 18 12.008 1.871 0.466 0.642 0.824 0.588 CA 1.129 18 residues pruned to eliminate duplicates Z: 38 26.492 2.154 0.455 0.579 0.892 0.541 CA 1.444 38 residues pruned to eliminate duplicates Z: 15 7.493 1.944 0.448 0.638 0.714 0.571 CA 0.875 15 residues pruned to eliminate duplicates Z: 24 19.101 2.128 0.411 0.691 0.870 0.565 CA 1.281 24 residues pruned to eliminate duplicates Z: 25 18.929 2.125 0.496 0.726 0.833 0.583 CA 1.190 25 residues pruned to eliminate duplicates Z: 39 26.018 2.242 0.352 0.650 0.816 0.500 CA 1.485 39 residues pruned to eliminate duplicates Z: 12 9.813 2.134 0.231 0.392 0.909 0.455 CB 1.389 12 residues pruned to eliminate duplicates Z: 6 7.917 2.062 0.630 0.434 1.000 0.600 CA 1.128 10 residues pruned to eliminate duplicates Z: 6 4.058 2.146 -0.159 0.444 1.000 0.600 CA 1.066 6 residues pruned to eliminate duplicates Z: 24 14.095 2.195 0.138 0.396 0.870 0.565 CA 1.510 24 residues pruned to eliminate duplicates Z: 32 15.516 2.145 0.188 0.363 0.806 0.581 CA 1.572 28 residues pruned to eliminate duplicates Z: 7 7.016 2.030 0.377 0.382 0.833 0.667 CB 1.394 8 residues pruned to eliminate duplicates Z: 6 8.836 2.072 0.266 0.505 1.000 0.800 CB 1.500 6 residues pruned to eliminate duplicates Z: 18 16.589 2.292 0.242 0.464 0.941 0.529 CA 1.558 17 residues pruned to eliminate duplicates Z: 6 4.758 1.799 0.442 0.396 0.800 0.200 N 1.144 Z: 8 5.291 1.545 0.357 0.552 1.000 0.429 CA 0.906 7 residues pruned to eliminate duplicates Z: 7 9.144 2.146 0.418 0.400 1.000 0.500 CA 1.363 4 residues pruned to eliminate duplicates Z: 6 7.466 1.850 0.480 0.404 1.000 0.400 N 1.350 6 residues pruned to eliminate duplicates Z: 10 9.327 2.251 0.224 0.253 0.889 0.111 N 1.684 10 residues pruned to eliminate duplicates Z: 11 9.162 2.194 0.286 0.224 0.800 0.300 CB 1.773 11 residues pruned to eliminate duplicates 115 residues left after pruning, divided into chains as follows: A: 15 B: 18 C: 40 D: 32 E: 10 CC for partial structure against native data = 11.23 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.647, Connect. = 0.723 for dens.mod. cycle 1 = 0.300, Contrast = 0.683, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.778, Connect. = 0.758 for dens.mod. cycle 3 = 0.300, Contrast = 0.791, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.794, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.795, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.795, Connect. = 0.767 for dens.mod. cycle 7 = 0.300, Contrast = 0.794, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.793, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.791, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1561 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 171 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 23.423 2.163 0.268 0.868 0.917 0.750 CA 1.390 B: 17 14.309 2.207 0.187 0.770 0.812 0.562 CB 1.322 17 residues pruned to eliminate duplicates C: 24 25.116 2.397 0.223 0.668 0.913 0.739 CA 1.676 14 residues pruned to eliminate duplicates D: 18 15.233 2.094 0.023 0.817 0.941 0.706 CB 1.391 18 residues pruned to eliminate duplicates E: 16 16.286 2.220 0.327 0.495 0.867 0.400 CA 1.654 F: 11 11.778 2.238 0.217 0.843 0.800 0.700 CA 1.272 G: 40 25.082 2.231 0.285 0.604 0.923 0.564 CA 1.375 38 residues pruned to eliminate duplicates H: 14 15.797 2.284 0.209 0.579 1.000 0.692 CB 1.470 I: 12 5.807 2.075 0.001 0.306 0.727 0.455 CB 1.437 J: 36 28.364 2.253 0.422 0.614 0.886 0.571 CA 1.517 28 residues pruned to eliminate duplicates K: 13 6.973 2.064 0.166 0.771 0.750 0.417 CA 0.878 13 residues pruned to eliminate duplicates L: 17 12.388 2.108 0.218 0.397 0.875 0.375 N 1.537 16 residues pruned to eliminate duplicates M: 22 26.026 2.264 0.434 0.814 0.905 0.571 CA 1.472 25 residues pruned to eliminate duplicates N: 14 8.456 2.090 0.198 0.295 0.769 0.692 CA 1.531 9 residues pruned to eliminate duplicates O: 21 19.680 2.012 0.395 0.795 0.850 0.650 CA 1.424 21 residues pruned to eliminate duplicates P: 13 11.450 2.085 0.345 0.701 0.833 0.583 CA 1.178 13 residues pruned to eliminate duplicates Q: 12 8.959 1.922 0.335 0.482 0.909 0.727 CA 1.179 12 residues pruned to eliminate duplicates R: 17 15.121 2.122 0.303 0.464 0.938 0.438 CA 1.512 18 residues pruned to eliminate duplicates S: 26 22.957 2.423 0.151 0.657 0.840 0.600 CA 1.695 26 residues pruned to eliminate duplicates T: 9 9.174 2.199 0.043 0.823 0.875 0.750 CA 1.222 9 residues pruned to eliminate duplicates U: 10 7.796 2.120 -0.044 0.716 0.778 0.333 CA 1.355 8 residues pruned to eliminate duplicates V: 24 21.890 2.215 0.367 0.816 0.826 0.435 CB 1.386 24 residues pruned to eliminate duplicates W: 12 7.348 2.130 0.291 0.269 0.727 0.364 CB 1.440 13 residues pruned to eliminate duplicates X: 26 22.623 2.327 0.178 0.649 0.920 0.600 CB 1.562 26 residues pruned to eliminate duplicates Y: 13 18.569 2.426 0.139 0.872 0.917 0.833 CB 1.543 13 residues pruned to eliminate duplicates Z: 27 24.760 2.429 0.150 0.693 0.885 0.692 CA 1.649 27 residues pruned to eliminate duplicates Z: 17 14.958 2.118 0.215 0.441 1.000 0.562 N 1.544 17 residues pruned to eliminate duplicates Z: 25 20.498 2.193 0.140 0.820 0.958 0.625 CA 1.323 25 residues pruned to eliminate duplicates Z: 26 21.452 2.124 0.296 0.825 0.920 0.760 CA 1.279 22 residues pruned to eliminate duplicates Z: 25 24.276 2.062 0.697 0.845 0.875 0.375 CB 1.204 26 residues pruned to eliminate duplicates Z: 13 18.522 2.196 0.428 0.865 0.917 0.583 CA 1.363 13 residues pruned to eliminate duplicates Z: 13 8.923 1.933 0.180 0.410 0.833 0.500 N 1.489 11 residues pruned to eliminate duplicates Z: 9 5.861 2.001 0.238 0.293 0.750 0.500 N 1.406 9 residues pruned to eliminate duplicates Z: 6 7.713 1.672 0.443 0.812 1.000 0.800 CA 1.090 Z: 23 20.924 2.149 0.327 0.818 0.864 0.545 CA 1.374 23 residues pruned to eliminate duplicates Z: 6 4.687 1.715 0.159 0.824 1.000 1.000 CA 0.797 Z: 14 8.760 2.032 0.181 0.360 0.923 0.385 CB 1.275 14 residues pruned to eliminate duplicates Z: 7 5.275 1.812 0.074 0.691 1.000 0.667 CB 0.929 5 residues pruned to eliminate duplicates Z: 23 19.904 2.218 0.171 0.788 0.909 0.409 CA 1.394 23 residues pruned to eliminate duplicates Z: 32 24.300 2.231 0.204 0.608 0.968 0.613 CA 1.516 32 residues pruned to eliminate duplicates Z: 6 4.972 1.835 0.254 0.439 0.800 0.400 CA 1.287 6 residues pruned to eliminate duplicates Z: 20 17.992 1.977 0.598 0.766 0.895 0.632 CA 1.153 20 residues pruned to eliminate duplicates Z: 24 22.799 2.181 0.214 0.890 0.870 0.696 CA 1.486 24 residues pruned to eliminate duplicates Z: 37 23.134 2.139 0.353 0.605 0.944 0.611 CA 1.276 37 residues pruned to eliminate duplicates Z: 15 14.401 2.142 0.275 0.858 0.857 0.500 CA 1.210 15 residues pruned to eliminate duplicates Z: 18 12.279 2.099 0.333 0.482 0.824 0.588 CA 1.316 14 residues pruned to eliminate duplicates Z: 6 6.472 1.625 0.391 0.833 1.000 0.600 CA 0.961 6 residues pruned to eliminate duplicates Z: 24 18.197 2.022 0.291 0.822 0.913 0.609 CA 1.204 24 residues pruned to eliminate duplicates Z: 32 14.938 2.144 0.188 0.347 0.839 0.548 CA 1.482 35 residues pruned to eliminate duplicates Z: 24 23.374 2.303 0.220 0.728 0.913 0.652 CA 1.548 24 residues pruned to eliminate duplicates Z: 7 4.539 1.986 -0.040 0.327 0.833 0.500 CB 1.411 7 residues pruned to eliminate duplicates Z: 16 12.000 2.067 0.177 0.816 0.800 0.533 CA 1.210 16 residues pruned to eliminate duplicates Z: 15 9.380 2.217 0.168 0.504 0.714 0.500 CA 1.350 15 residues pruned to eliminate duplicates Z: 25 18.433 2.094 0.022 0.856 0.958 0.792 CA 1.354 25 residues pruned to eliminate duplicates Z: 16 12.751 2.142 0.047 0.877 0.867 0.733 CA 1.230 16 residues pruned to eliminate duplicates Z: 25 26.153 2.152 0.540 0.831 0.875 0.500 CB 1.383 25 residues pruned to eliminate duplicates Z: 10 7.032 1.725 0.694 0.850 0.889 0.333 N 0.669 10 residues pruned to eliminate duplicates Z: 6 3.228 1.531 0.248 0.298 0.800 0.800 CB 1.183 Z: 14 12.050 1.964 0.075 0.851 0.923 0.769 CA 1.270 14 residues pruned to eliminate duplicates Z: 13 8.816 1.869 0.319 0.311 0.917 0.500 CB 1.388 6 residues pruned to eliminate duplicates Z: 17 13.927 2.114 0.384 0.449 0.875 0.375 N 1.433 17 residues pruned to eliminate duplicates Z: 16 14.005 2.273 0.210 0.451 0.933 0.533 CA 1.480 16 residues pruned to eliminate duplicates 6 1.856 1.593 -0.221 0.466 0.800 0.800 C 0.865 ? Z: 7 3.078 1.402 0.491 0.248 0.833 0.500 CB 0.964 7 residues pruned to eliminate duplicates Z: 28 14.678 2.112 0.162 0.417 0.815 0.444 CB 1.541 28 residues pruned to eliminate duplicates Z: 16 12.622 2.063 0.494 0.831 0.933 0.667 CA 0.851 16 residues pruned to eliminate duplicates Z: 24 21.818 2.087 0.374 0.893 0.957 0.870 CA 1.191 24 residues pruned to eliminate duplicates Z: 28 10.432 2.068 -0.032 0.365 0.852 0.630 CB 1.362 28 residues pruned to eliminate duplicates Z: 8 6.662 2.119 0.015 0.558 1.000 0.571 N 1.107 8 residues pruned to eliminate duplicates Z: 7 4.789 2.038 0.089 0.810 1.000 0.833 CA 0.672 7 residues pruned to eliminate duplicates Z: 33 15.287 2.067 0.233 0.356 0.844 0.500 CA 1.469 34 residues pruned to eliminate duplicates Z: 14 15.402 2.139 0.506 0.526 0.846 0.615 N 1.528 14 residues pruned to eliminate duplicates Z: 6 5.050 1.856 0.312 0.709 0.800 0.800 CA 0.959 6 residues pruned to eliminate duplicates Z: 16 16.768 2.182 0.274 0.567 1.000 0.467 N 1.460 16 residues pruned to eliminate duplicates Z: 21 12.838 2.247 0.083 0.505 0.800 0.700 CA 1.467 21 residues pruned to eliminate duplicates Z: 7 4.098 2.071 -0.210 0.299 0.833 0.667 CA 1.535 7 residues pruned to eliminate duplicates Z: 6 2.330 1.273 0.530 0.523 0.800 0.600 CA 0.654 Z: 8 7.451 2.243 0.128 0.375 1.000 0.857 CB 1.273 8 residues pruned to eliminate duplicates Z: 15 16.179 2.060 0.340 0.492 1.000 0.500 N 1.580 15 residues pruned to eliminate duplicates Z: 13 11.362 1.970 0.325 0.730 0.917 0.667 CA 1.114 13 residues pruned to eliminate duplicates Z: 17 11.365 1.846 0.390 0.515 0.938 0.500 CA 1.163 17 residues pruned to eliminate duplicates Z: 20 9.201 2.047 0.045 0.311 0.789 0.579 CA 1.541 20 residues pruned to eliminate duplicates Z: 9 6.516 2.080 0.161 0.523 0.625 0.250 CA 1.491 9 residues pruned to eliminate duplicates Z: 22 15.171 2.101 0.246 0.504 0.857 0.571 CB 1.470 22 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 17 14.452 2.130 0.220 0.421 0.938 0.375 N 1.609 17 residues pruned to eliminate duplicates Z: 6 6.729 1.982 0.313 0.399 1.000 0.600 CA 1.286 6 residues pruned to eliminate duplicates Z: 16 18.199 2.245 0.324 0.512 1.000 0.333 CA 1.561 16 residues pruned to eliminate duplicates Z: 9 10.676 2.098 0.161 0.582 1.000 0.250 CB 1.432 9 residues pruned to eliminate duplicates Z: 18 15.031 2.045 0.394 0.446 0.941 0.471 N 1.436 18 residues pruned to eliminate duplicates Z: 16 18.533 2.256 0.349 0.498 0.933 0.400 N 1.688 16 residues pruned to eliminate duplicates Z: 17 15.068 2.113 0.530 0.450 0.875 0.250 N 1.402 17 residues pruned to eliminate duplicates Z: 17 16.841 2.125 0.466 0.463 0.938 0.312 N 1.496 17 residues pruned to eliminate duplicates Z: 16 14.486 2.089 0.327 0.458 1.000 0.333 N 1.408 16 residues pruned to eliminate duplicates Z: 17 14.525 2.134 0.338 0.441 0.938 0.438 N 1.442 17 residues pruned to eliminate duplicates Z: 10 13.454 2.191 0.462 0.778 0.889 0.667 CA 1.232 10 residues pruned to eliminate duplicates Z: 19 16.964 2.212 0.446 0.685 0.778 0.333 CA 1.357 19 residues pruned to eliminate duplicates Z: 20 14.548 2.070 0.369 0.688 0.842 0.579 CA 1.177 20 residues pruned to eliminate duplicates Z: 16 16.953 2.224 0.410 0.822 0.867 0.467 CA 1.218 16 residues pruned to eliminate duplicates Z: 12 9.405 2.278 0.078 0.753 0.909 0.364 CA 1.014 12 residues pruned to eliminate duplicates Z: 16 14.453 2.181 0.442 0.756 0.867 0.600 CA 1.090 16 residues pruned to eliminate duplicates Z: 13 13.925 2.172 0.343 0.668 0.917 0.250 CA 1.287 13 residues pruned to eliminate duplicates Z: 13 10.463 2.257 0.341 0.697 0.833 0.333 CA 1.000 13 residues pruned to eliminate duplicates Z: 17 13.012 2.288 0.575 0.747 0.688 0.438 CA 1.053 18 residues pruned to eliminate duplicates Z: 16 11.664 2.082 0.578 0.751 0.800 0.333 CA 0.916 16 residues pruned to eliminate duplicates Z: 18 13.193 2.205 0.475 0.723 0.706 0.294 CA 1.139 18 residues pruned to eliminate duplicates Z: 16 19.193 2.242 0.652 0.723 0.933 0.333 CA 1.172 18 residues pruned to eliminate duplicates Z: 16 16.862 2.124 0.575 0.825 1.000 0.600 CA 0.982 16 residues pruned to eliminate duplicates Z: 19 10.724 2.215 0.200 0.697 0.722 0.278 CA 1.100 19 residues pruned to eliminate duplicates Z: 13 12.302 2.050 0.332 0.528 0.833 0.500 N 1.519 13 residues pruned to eliminate duplicates Z: 23 16.331 2.055 0.389 0.678 0.818 0.455 CA 1.266 20 residues pruned to eliminate duplicates Z: 6 4.231 1.921 -0.143 0.591 0.800 0.800 CA 1.317 6 residues pruned to eliminate duplicates Z: 29 28.104 2.327 0.388 0.609 0.893 0.679 CA 1.660 29 residues pruned to eliminate duplicates Z: 28 24.471 2.318 0.244 0.634 0.889 0.667 CA 1.620 28 residues pruned to eliminate duplicates Z: 48 29.269 2.243 0.285 0.672 0.936 0.596 CA 1.350 49 residues pruned to eliminate duplicates Z: 6 6.023 2.126 0.554 0.204 0.800 0.600 CA 1.449 6 residues pruned to eliminate duplicates Z: 28 22.075 2.344 0.170 0.585 0.926 0.556 CA 1.541 28 residues pruned to eliminate duplicates Z: 23 21.735 2.255 0.220 0.512 0.955 0.636 CB 1.743 23 residues pruned to eliminate duplicates Z: 34 25.440 2.209 0.292 0.566 0.909 0.545 CA 1.602 34 residues pruned to eliminate duplicates Z: 26 24.472 2.419 0.213 0.643 0.920 0.720 CA 1.587 26 residues pruned to eliminate duplicates Z: 29 27.232 2.349 0.219 0.619 0.929 0.536 CA 1.729 29 residues pruned to eliminate duplicates Z: 30 23.513 2.390 0.197 0.612 0.862 0.552 CA 1.592 30 residues pruned to eliminate duplicates Z: 50 29.508 2.237 0.271 0.647 0.878 0.592 CA 1.472 50 residues pruned to eliminate duplicates Z: 28 23.080 2.346 0.195 0.647 0.926 0.704 CA 1.493 28 residues pruned to eliminate duplicates Z: 30 21.793 2.300 0.210 0.591 0.828 0.621 CA 1.611 30 residues pruned to eliminate duplicates Z: 18 19.584 2.305 0.334 0.748 0.941 0.647 CB 1.315 18 residues pruned to eliminate duplicates Z: 27 26.649 2.429 0.254 0.665 0.885 0.692 CA 1.665 27 residues pruned to eliminate duplicates Z: 41 27.222 2.280 0.242 0.633 0.900 0.700 CA 1.490 41 residues pruned to eliminate duplicates Z: 27 21.037 2.272 0.316 0.551 0.846 0.577 CB 1.551 27 residues pruned to eliminate duplicates Z: 40 19.930 2.146 0.213 0.644 0.821 0.513 CA 1.307 40 residues pruned to eliminate duplicates Z: 28 24.727 2.396 0.261 0.624 0.852 0.630 CA 1.646 28 residues pruned to eliminate duplicates Z: 27 22.203 2.371 0.206 0.614 0.846 0.615 CA 1.616 27 residues pruned to eliminate duplicates Z: 29 21.341 2.279 0.207 0.640 0.857 0.571 CB 1.501 29 residues pruned to eliminate duplicates Z: 42 22.429 2.172 0.166 0.630 0.854 0.561 CA 1.435 42 residues pruned to eliminate duplicates Z: 24 15.727 2.195 0.287 0.708 0.783 0.478 CA 1.228 24 residues pruned to eliminate duplicates Z: 40 29.439 2.290 0.293 0.662 0.897 0.538 CA 1.527 40 residues pruned to eliminate duplicates Z: 41 23.790 2.214 0.227 0.633 0.825 0.500 CA 1.482 41 residues pruned to eliminate duplicates Z: 38 32.054 2.300 0.378 0.674 0.919 0.486 CA 1.542 37 residues pruned to eliminate duplicates Z: 15 10.062 2.096 0.438 0.734 0.643 0.286 CA 1.125 15 residues pruned to eliminate duplicates Z: 40 25.572 2.202 0.278 0.654 0.897 0.513 CA 1.405 40 residues pruned to eliminate duplicates Z: 14 19.431 2.112 0.577 0.747 1.000 0.769 CA 1.298 14 residues pruned to eliminate duplicates Z: 13 9.470 2.012 0.512 0.553 0.833 0.500 CA 1.024 13 residues pruned to eliminate duplicates Z: 41 25.860 2.199 0.377 0.651 0.825 0.550 CA 1.423 41 residues pruned to eliminate duplicates Z: 40 28.297 2.294 0.305 0.657 0.872 0.564 CA 1.501 40 residues pruned to eliminate duplicates Z: 39 33.060 2.323 0.338 0.708 0.921 0.737 CA 1.550 39 residues pruned to eliminate duplicates Z: 16 13.255 2.080 0.439 0.633 0.933 0.533 CA 1.082 16 residues pruned to eliminate duplicates Z: 13 9.215 2.081 0.179 0.280 0.917 0.583 CB 1.516 13 residues pruned to eliminate duplicates Z: 6 4.067 1.580 0.222 0.467 1.000 0.600 N 0.974 6 residues pruned to eliminate duplicates Z: 19 12.374 2.235 0.027 0.415 0.944 0.500 CA 1.471 19 residues pruned to eliminate duplicates Z: 33 15.646 2.164 0.134 0.359 0.906 0.438 CB 1.448 33 residues pruned to eliminate duplicates Z: 17 15.283 2.298 0.256 0.470 0.938 0.625 CA 1.455 17 residues pruned to eliminate duplicates Z: 31 14.984 2.193 0.137 0.293 0.867 0.500 CB 1.596 31 residues pruned to eliminate duplicates Z: 19 13.607 2.290 0.064 0.433 0.889 0.611 CB 1.587 19 residues pruned to eliminate duplicates Z: 11 14.879 2.194 0.338 0.442 1.000 0.300 CA 1.700 12 residues pruned to eliminate duplicates Z: 6 8.065 1.885 0.758 0.732 1.000 0.600 CA 0.883 6 residues pruned to eliminate duplicates Z: 8 9.428 1.597 0.899 0.488 1.000 0.571 CB 1.189 8 residues pruned to eliminate duplicates Z: 10 8.710 2.185 0.435 0.195 0.778 0.333 N 1.714 10 residues pruned to eliminate duplicates Z: 11 9.989 2.182 0.175 0.337 1.000 0.300 CA 1.472 11 residues pruned to eliminate duplicates Z: 11 11.195 2.092 0.522 0.399 0.800 0.400 CA 1.546 11 residues pruned to eliminate duplicates Z: 11 13.447 2.126 0.557 0.380 0.900 0.300 N 1.622 12 residues pruned to eliminate duplicates 117 residues left after pruning, divided into chains as follows: A: 16 B: 58 C: 32 D: 11 CC for partial structure against native data = 11.85 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.651, Connect. = 0.722 for dens.mod. cycle 1 = 0.300, Contrast = 0.692, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.786, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.796, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.798, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.798, Connect. = 0.766 for dens.mod. cycle 6 = 0.300, Contrast = 0.798, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.796, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.794, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.792, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1557 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 174 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 17.567 2.156 0.289 0.814 0.933 0.600 CA 1.330 B: 40 18.853 2.067 0.203 0.590 0.897 0.615 CA 1.241 21 residues pruned to eliminate duplicates C: 17 14.914 2.231 0.337 0.459 0.875 0.312 N 1.489 D: 25 18.932 2.083 0.225 0.793 0.958 0.625 CA 1.222 16 residues pruned to eliminate duplicates E: 29 18.510 2.155 0.179 0.618 0.857 0.714 CA 1.437 29 residues pruned to eliminate duplicates F: 16 13.473 2.063 0.395 0.800 0.667 0.400 CA 1.394 16 residues pruned to eliminate duplicates G: 22 21.633 2.167 0.174 0.872 1.000 0.762 CA 1.352 22 residues pruned to eliminate duplicates H: 17 12.066 2.213 0.235 0.435 0.750 0.375 N 1.574 17 residues pruned to eliminate duplicates I: 16 22.251 2.269 0.614 0.850 1.000 0.600 CA 1.162 3 residues pruned to eliminate duplicates J: 12 10.905 2.104 0.263 0.821 0.818 0.545 CA 1.145 12 residues pruned to eliminate duplicates K: 22 12.432 2.149 0.153 0.359 0.905 0.571 CA 1.409 L: 28 16.651 2.186 0.167 0.406 0.889 0.519 CA 1.559 22 residues pruned to eliminate duplicates M: 7 7.149 2.288 -0.177 0.697 0.833 0.500 CB 1.554 7 residues pruned to eliminate duplicates N: 15 10.057 2.021 0.491 0.766 0.786 0.429 CA 0.897 15 residues pruned to eliminate duplicates O: 11 8.274 2.233 0.064 0.347 0.800 0.500 CB 1.625 9 residues pruned to eliminate duplicates P: 6 2.908 1.793 0.242 0.832 0.600 0.600 N 0.731 6 residues pruned to eliminate duplicates Q: 12 7.150 2.116 -0.041 0.306 0.818 0.364 N 1.610 12 residues pruned to eliminate duplicates R: 37 17.243 1.968 0.190 0.427 0.889 0.444 N 1.490 54 residues pruned to eliminate duplicates S: 7 11.753 2.147 0.509 0.827 0.833 0.500 CA 1.339 7 residues pruned to eliminate duplicates T: 15 14.787 2.249 0.175 0.832 0.857 0.500 CB 1.310 15 residues pruned to eliminate duplicates U: 28 26.290 2.287 0.370 0.644 0.926 0.630 CA 1.525 28 residues pruned to eliminate duplicates V: 22 15.891 1.945 0.440 0.489 0.905 0.524 CB 1.384 W: 17 14.768 2.175 0.363 0.518 0.875 0.438 N 1.398 16 residues pruned to eliminate duplicates X: 16 20.347 2.187 0.721 0.848 0.867 0.533 CA 1.195 16 residues pruned to eliminate duplicates Y: 16 12.052 2.127 0.018 0.832 0.867 0.667 CA 1.245 16 residues pruned to eliminate duplicates Z: 29 11.881 2.095 -0.049 0.369 0.857 0.607 CA 1.512 29 residues pruned to eliminate duplicates Z: 12 8.903 2.084 0.121 0.328 0.909 0.455 N 1.526 12 residues pruned to eliminate duplicates Z: 6 11.009 1.891 0.175 0.797 1.000 0.400 O 1.708 6 residues pruned to eliminate duplicates Z: 6 4.548 1.709 0.073 0.586 0.800 0.600 CA 1.276 6 residues pruned to eliminate duplicates Z: 6 8.844 1.771 0.545 0.821 1.000 1.000 CA 1.093 Z: 7 10.796 1.708 0.871 0.818 1.000 0.667 CA 1.046 5 residues pruned to eliminate duplicates Z: 8 3.762 1.816 0.081 0.417 0.714 0.143 CB 1.106 8 residues pruned to eliminate duplicates Z: 22 18.679 1.981 0.316 0.821 0.905 0.667 CA 1.308 22 residues pruned to eliminate duplicates Z: 13 10.509 2.167 0.416 0.790 0.750 0.500 CA 1.022 13 residues pruned to eliminate duplicates Z: 12 7.632 1.961 0.296 0.458 0.727 0.545 CA 1.300 12 residues pruned to eliminate duplicates Z: 15 17.314 2.065 0.761 0.838 0.857 0.500 CA 1.109 15 residues pruned to eliminate duplicates Z: 7 5.334 2.049 -0.224 0.827 1.000 0.833 CB 1.032 7 residues pruned to eliminate duplicates Z: 7 8.324 1.690 0.799 0.760 0.833 0.500 CA 1.065 7 residues pruned to eliminate duplicates Z: 6 4.028 2.211 -0.139 0.203 0.800 0.600 N 1.682 6 residues pruned to eliminate duplicates Z: 18 14.817 2.087 0.299 0.849 1.000 0.765 CA 0.983 18 residues pruned to eliminate duplicates Z: 24 21.033 2.155 0.473 0.849 0.783 0.522 CB 1.308 24 residues pruned to eliminate duplicates Z: 6 4.739 1.814 0.075 0.470 0.800 0.600 N 1.400 6 residues pruned to eliminate duplicates Z: 8 3.521 1.732 -0.048 0.557 0.857 0.429 C 0.891 Z: 31 15.689 2.200 0.119 0.361 0.867 0.367 CA 1.559 31 residues pruned to eliminate duplicates Z: 7 3.947 1.879 0.297 0.586 0.833 0.500 CB 0.730 7 residues pruned to eliminate duplicates Z: 6 7.191 1.797 0.554 0.829 0.800 0.800 CB 1.083 6 residues pruned to eliminate duplicates Z: 12 11.675 2.116 0.356 0.528 0.818 0.545 CA 1.459 12 residues pruned to eliminate duplicates Z: 27 21.577 2.318 0.201 0.653 0.885 0.615 CA 1.491 27 residues pruned to eliminate duplicates Z: 27 13.446 2.113 0.155 0.397 0.885 0.538 CA 1.361 27 residues pruned to eliminate duplicates Z: 27 13.205 2.189 0.156 0.379 0.808 0.500 CA 1.441 27 residues pruned to eliminate duplicates Z: 20 8.685 1.970 0.060 0.445 0.947 0.632 CA 1.066 20 residues pruned to eliminate duplicates Z: 22 18.667 2.199 0.522 0.813 0.714 0.333 CA 1.298 22 residues pruned to eliminate duplicates Z: 19 15.305 2.146 0.079 0.524 0.944 0.778 CB 1.611 19 residues pruned to eliminate duplicates Z: 19 12.133 2.025 0.190 0.414 0.944 0.611 CA 1.375 19 residues pruned to eliminate duplicates Z: 25 25.458 2.246 0.422 0.709 0.958 0.667 CA 1.404 25 residues pruned to eliminate duplicates Z: 16 19.295 2.243 0.321 0.527 1.000 0.400 CA 1.636 16 residues pruned to eliminate duplicates 6 1.934 1.381 0.244 0.286 0.600 0.400 CA 1.068 ? Z: 8 3.168 1.906 0.115 0.316 0.857 0.571 CB 0.805 Z: 19 17.940 2.094 0.657 0.788 0.833 0.556 CA 1.135 18 residues pruned to eliminate duplicates Z: 8 3.097 1.833 0.012 0.499 0.714 0.429 CB 0.884 8 residues pruned to eliminate duplicates Z: 6 4.807 1.634 0.437 0.279 1.000 0.800 CA 1.176 Z: 19 16.202 2.137 0.298 0.855 0.889 0.556 CA 1.144 19 residues pruned to eliminate duplicates Z: 24 21.596 2.096 0.305 0.877 0.957 0.783 CA 1.250 26 residues pruned to eliminate duplicates Z: 17 20.508 2.124 0.781 0.875 0.938 0.750 CA 1.052 17 residues pruned to eliminate duplicates Z: 6 3.351 1.952 0.097 0.209 0.800 0.400 N 1.233 6 residues pruned to eliminate duplicates Z: 31 14.842 2.190 0.020 0.393 0.867 0.533 CA 1.567 31 residues pruned to eliminate duplicates Z: 7 3.607 1.705 -0.063 0.405 1.000 0.667 CA 1.019 2 residues pruned to eliminate duplicates Z: 15 14.353 2.026 0.479 0.645 0.857 0.214 CA 1.304 15 residues pruned to eliminate duplicates Z: 22 19.748 2.127 0.403 0.838 0.857 0.571 CA 1.259 22 residues pruned to eliminate duplicates Z: 18 13.596 2.021 0.502 0.769 0.941 0.588 CA 0.909 18 residues pruned to eliminate duplicates Z: 6 2.885 1.630 0.375 0.504 0.800 0.600 CB 0.717 6 residues pruned to eliminate duplicates Z: 17 12.024 2.251 -0.084 0.510 1.000 0.688 CA 1.443 17 residues pruned to eliminate duplicates Z: 33 14.837 2.127 0.073 0.393 0.844 0.562 CB 1.524 33 residues pruned to eliminate duplicates Z: 8 5.768 1.665 0.528 0.535 0.857 0.571 N 0.965 8 residues pruned to eliminate duplicates Z: 23 15.462 2.126 0.361 0.684 0.773 0.364 CA 1.245 23 residues pruned to eliminate duplicates 7 1.699 1.465 -0.279 0.552 0.833 0.667 N 0.749 ? Z: 17 9.290 2.095 0.105 0.315 0.812 0.500 N 1.514 17 residues pruned to eliminate duplicates Z: 6 2.631 1.876 0.091 0.576 1.000 0.800 CA 0.534 6 residues pruned to eliminate duplicates Z: 8 4.215 1.540 -0.035 0.398 1.000 0.429 C 1.194 9 residues pruned to eliminate duplicates Z: 18 18.797 2.092 0.438 0.541 0.941 0.471 CA 1.547 25 residues pruned to eliminate duplicates Z: 22 10.207 1.991 0.096 0.410 0.857 0.571 CB 1.309 22 residues pruned to eliminate duplicates Z: 10 13.219 2.152 0.224 0.740 1.000 0.556 CA 1.349 10 residues pruned to eliminate duplicates Z: 14 12.058 1.733 0.351 0.813 0.923 0.538 CA 1.179 14 residues pruned to eliminate duplicates Z: 8 2.442 1.550 0.445 0.289 0.571 0.571 CB 0.914 Using tripeptides from previous cycle as seeds Z: 17 19.468 2.225 0.514 0.534 0.938 0.375 N 1.491 17 residues pruned to eliminate duplicates Z: 19 17.705 2.102 0.441 0.476 1.000 0.389 N 1.412 19 residues pruned to eliminate duplicates Z: 17 18.303 2.221 0.437 0.506 0.938 0.312 N 1.520 17 residues pruned to eliminate duplicates Z: 6 3.826 1.908 0.228 0.372 0.800 0.600 CA 1.047 6 residues pruned to eliminate duplicates Z: 16 17.024 2.198 0.393 0.571 0.867 0.467 N 1.546 16 residues pruned to eliminate duplicates Z: 18 14.630 2.138 0.387 0.472 0.882 0.294 N 1.396 18 residues pruned to eliminate duplicates Z: 17 17.160 2.214 0.302 0.474 0.938 0.438 N 1.630 17 residues pruned to eliminate duplicates Z: 22 13.739 2.002 0.337 0.413 0.857 0.429 N 1.431 22 residues pruned to eliminate duplicates Z: 17 18.315 2.264 0.441 0.521 0.875 0.438 N 1.570 17 residues pruned to eliminate duplicates Z: 18 18.033 2.180 0.484 0.473 0.941 0.353 N 1.477 16 residues pruned to eliminate duplicates Z: 10 10.735 2.111 0.249 0.508 0.889 0.333 CA 1.516 10 residues pruned to eliminate duplicates Z: 18 16.305 2.156 0.520 0.467 0.882 0.412 N 1.414 18 residues pruned to eliminate duplicates Z: 11 12.338 2.293 0.120 0.656 1.000 0.500 CA 1.315 11 residues pruned to eliminate duplicates Z: 18 15.741 2.233 0.420 0.609 0.824 0.412 CB 1.319 18 residues pruned to eliminate duplicates Z: 12 10.290 2.067 0.245 0.726 0.727 0.636 CA 1.353 12 residues pruned to eliminate duplicates Z: 18 12.148 2.158 0.281 0.746 0.765 0.353 CA 1.118 18 residues pruned to eliminate duplicates Z: 14 12.275 2.142 0.458 0.637 0.769 0.538 CA 1.246 12 residues pruned to eliminate duplicates Z: 19 18.915 2.109 0.505 0.785 0.889 0.556 CA 1.230 19 residues pruned to eliminate duplicates Z: 17 11.993 2.049 0.453 0.697 0.750 0.438 CA 1.122 17 residues pruned to eliminate duplicates Z: 20 16.005 2.102 0.590 0.654 0.789 0.474 CA 1.206 20 residues pruned to eliminate duplicates Z: 15 14.474 2.085 0.424 0.754 0.929 0.500 CA 1.119 15 residues pruned to eliminate duplicates Z: 18 13.461 2.164 0.350 0.717 0.765 0.412 CA 1.201 18 residues pruned to eliminate duplicates Z: 24 19.235 2.054 0.614 0.608 0.913 0.522 CB 1.196 22 residues pruned to eliminate duplicates Z: 17 19.209 2.209 0.684 0.821 0.875 0.375 CA 1.117 17 residues pruned to eliminate duplicates Z: 14 15.778 2.230 0.648 0.728 0.846 0.308 CA 1.146 14 residues pruned to eliminate duplicates Z: 14 9.394 2.033 0.453 0.454 0.692 0.308 CA 1.335 14 residues pruned to eliminate duplicates Z: 14 10.326 2.047 0.413 0.449 0.846 0.538 CA 1.233 14 residues pruned to eliminate duplicates Z: 10 9.538 2.203 0.280 0.434 0.889 0.444 CA 1.358 10 residues pruned to eliminate duplicates Z: 25 19.670 2.132 0.513 0.632 0.875 0.500 CA 1.257 25 residues pruned to eliminate duplicates Z: 27 22.104 2.156 0.421 0.619 0.885 0.462 CA 1.429 27 residues pruned to eliminate duplicates Z: 33 20.084 2.166 0.284 0.561 0.875 0.594 CA 1.375 33 residues pruned to eliminate duplicates Z: 46 27.014 2.289 0.308 0.644 0.844 0.533 CA 1.393 46 residues pruned to eliminate duplicates Z: 31 21.630 2.274 0.245 0.575 0.867 0.633 CA 1.496 31 residues pruned to eliminate duplicates Z: 27 26.224 2.389 0.288 0.681 0.885 0.615 CA 1.600 27 residues pruned to eliminate duplicates Z: 55 26.066 2.199 0.308 0.627 0.833 0.463 CA 1.312 55 residues pruned to eliminate duplicates Z: 34 24.158 2.289 0.335 0.590 0.879 0.485 CA 1.437 34 residues pruned to eliminate duplicates Z: 45 28.232 2.209 0.306 0.654 0.909 0.591 CA 1.406 42 residues pruned to eliminate duplicates Z: 26 31.011 2.279 0.439 0.822 0.960 0.680 CA 1.489 28 residues pruned to eliminate duplicates Z: 15 13.248 2.294 0.099 0.702 0.857 0.643 CB 1.363 15 residues pruned to eliminate duplicates Z: 28 18.030 2.283 0.128 0.508 0.852 0.519 CA 1.569 28 residues pruned to eliminate duplicates Z: 26 23.149 2.414 0.167 0.613 0.880 0.560 CA 1.678 26 residues pruned to eliminate duplicates Z: 47 25.424 2.238 0.322 0.651 0.826 0.478 CA 1.332 47 residues pruned to eliminate duplicates Z: 32 24.254 2.289 0.268 0.611 0.839 0.516 CB 1.610 32 residues pruned to eliminate duplicates Z: 45 25.511 2.196 0.306 0.554 0.841 0.500 CB 1.513 45 residues pruned to eliminate duplicates Z: 33 21.122 2.166 0.288 0.554 0.844 0.500 CB 1.505 33 residues pruned to eliminate duplicates Z: 34 22.409 2.238 0.251 0.617 0.788 0.455 CA 1.583 34 residues pruned to eliminate duplicates Z: 40 25.976 2.235 0.337 0.629 0.846 0.487 CA 1.458 40 residues pruned to eliminate duplicates Z: 35 24.999 2.291 0.349 0.654 0.824 0.500 CA 1.459 35 residues pruned to eliminate duplicates Z: 18 20.299 2.170 0.543 0.766 0.941 0.647 CA 1.234 17 residues pruned to eliminate duplicates Z: 18 21.122 2.109 0.815 0.785 0.882 0.412 CA 1.180 18 residues pruned to eliminate duplicates Z: 19 19.473 2.068 0.617 0.756 0.944 0.556 CA 1.157 18 residues pruned to eliminate duplicates Z: 21 19.126 2.090 0.710 0.803 0.850 0.450 CA 1.080 21 residues pruned to eliminate duplicates Z: 18 16.777 2.103 0.592 0.721 0.824 0.353 CA 1.208 18 residues pruned to eliminate duplicates Z: 21 23.349 2.230 0.600 0.826 0.850 0.450 CA 1.299 21 residues pruned to eliminate duplicates Z: 41 26.654 2.214 0.412 0.639 0.825 0.525 CA 1.434 41 residues pruned to eliminate duplicates Z: 13 8.292 1.925 0.258 0.592 0.833 0.583 CA 1.087 13 residues pruned to eliminate duplicates Z: 23 19.290 2.200 0.584 0.696 0.818 0.364 CA 1.206 23 residues pruned to eliminate duplicates Z: 38 25.171 2.204 0.391 0.657 0.838 0.541 CA 1.392 38 residues pruned to eliminate duplicates Z: 18 17.403 2.111 0.658 0.758 0.765 0.529 CA 1.253 18 residues pruned to eliminate duplicates Z: 16 19.229 2.146 0.691 0.842 0.867 0.400 CA 1.177 16 residues pruned to eliminate duplicates Z: 59 33.872 2.234 0.419 0.652 0.862 0.483 CA 1.412 59 residues pruned to eliminate duplicates Z: 39 31.769 2.249 0.417 0.677 0.868 0.605 CA 1.581 39 residues pruned to eliminate duplicates Z: 31 14.942 2.139 0.072 0.400 0.867 0.500 CA 1.525 31 residues pruned to eliminate duplicates Z: 34 13.804 2.166 0.069 0.329 0.788 0.485 CA 1.589 34 residues pruned to eliminate duplicates Z: 30 13.966 2.183 0.072 0.384 0.828 0.552 CA 1.515 30 residues pruned to eliminate duplicates Z: 14 7.626 2.027 0.093 0.271 0.846 0.462 N 1.464 14 residues pruned to eliminate duplicates Z: 18 8.776 2.140 0.074 0.261 0.824 0.353 N 1.479 18 residues pruned to eliminate duplicates Z: 14 6.962 1.972 0.215 0.250 0.769 0.385 CA 1.398 14 residues pruned to eliminate duplicates Z: 32 17.412 2.166 0.093 0.396 0.903 0.581 CA 1.631 30 residues pruned to eliminate duplicates Z: 7 5.607 1.447 1.119 0.433 0.833 0.500 CA 0.960 7 residues pruned to eliminate duplicates Z: 29 15.592 2.186 0.157 0.382 0.893 0.536 CA 1.480 29 residues pruned to eliminate duplicates Z: 18 7.031 2.065 0.065 0.231 0.706 0.353 N 1.503 18 residues pruned to eliminate duplicates Z: 29 16.990 2.198 0.125 0.403 0.893 0.536 CA 1.611 28 residues pruned to eliminate duplicates Z: 6 3.363 1.900 0.001 0.263 1.000 0.800 CB 1.037 6 residues pruned to eliminate duplicates Z: 30 16.337 2.249 0.048 0.430 0.897 0.552 CA 1.542 30 residues pruned to eliminate duplicates Z: 32 16.445 2.232 0.131 0.383 0.871 0.677 CA 1.522 32 residues pruned to eliminate duplicates Z: 6 4.184 1.496 0.547 0.457 1.000 1.000 N 0.844 6 residues pruned to eliminate duplicates Z: 22 13.787 2.059 0.236 0.391 0.905 0.381 CA 1.466 22 residues pruned to eliminate duplicates Z: 23 12.408 2.133 0.036 0.410 0.955 0.545 CA 1.379 23 residues pruned to eliminate duplicates Z: 34 16.161 2.154 0.165 0.379 0.909 0.455 CA 1.403 34 residues pruned to eliminate duplicates Z: 21 12.561 2.181 0.118 0.434 0.900 0.550 CA 1.371 21 residues pruned to eliminate duplicates Z: 32 14.610 2.143 0.207 0.348 0.806 0.452 CA 1.483 32 residues pruned to eliminate duplicates Z: 11 14.127 2.322 0.329 0.310 1.000 0.300 CB 1.788 6 residues pruned to eliminate duplicates Z: 8 12.125 1.706 0.878 0.730 1.000 0.286 N 1.163 7 residues pruned to eliminate duplicates Z: 8 10.253 1.693 0.902 0.528 1.000 0.429 CB 1.171 8 residues pruned to eliminate duplicates Z: 15 12.815 2.155 0.338 0.268 0.929 0.286 CB 1.666 15 residues pruned to eliminate duplicates Z: 13 10.150 2.168 0.393 0.252 0.833 0.250 CB 1.549 13 residues pruned to eliminate duplicates Z: 13 10.388 2.053 0.322 0.314 0.917 0.333 CB 1.481 13 residues pruned to eliminate duplicates Z: 12 13.403 2.157 0.344 0.290 1.000 0.182 CB 1.764 12 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 18 B: 22 C: 39 D: 28 E: 12 CC for partial structure against native data = 12.04 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.651, Connect. = 0.724 for dens.mod. cycle 1 = 0.300, Contrast = 0.689, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.787, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.797, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.799, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.800, Connect. = 0.766 for dens.mod. cycle 6 = 0.300, Contrast = 0.799, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.797, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.796, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.794, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1588 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 179 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 29 22.517 2.168 0.247 0.641 0.893 0.607 CA 1.544 B: 17 18.138 2.187 0.531 0.768 0.875 0.688 CA 1.220 15 residues pruned to eliminate duplicates C: 15 7.119 1.856 0.298 0.720 0.786 0.500 CA 0.824 D: 6 2.681 1.897 -0.233 0.666 0.600 0.400 CA 1.179 6 residues pruned to eliminate duplicates E: 25 16.382 2.087 0.246 0.402 0.958 0.458 N 1.488 F: 10 8.226 2.220 0.193 0.841 0.667 0.444 CA 1.158 13 residues pruned to eliminate duplicates G: 14 11.922 2.273 0.002 0.857 0.846 0.846 CA 1.264 14 residues pruned to eliminate duplicates H: 32 15.100 2.177 0.120 0.377 0.839 0.613 CA 1.513 I: 15 17.317 2.225 0.485 0.825 0.929 0.571 CA 1.138 15 residues pruned to eliminate duplicates J: 24 11.648 2.043 0.185 0.431 0.826 0.565 CB 1.305 24 residues pruned to eliminate duplicates K: 6 3.887 2.149 -0.487 0.784 1.000 0.800 CB 1.228 6 residues pruned to eliminate duplicates L: 28 22.120 2.307 0.163 0.668 0.889 0.667 CA 1.527 28 residues pruned to eliminate duplicates M: 25 25.620 2.050 0.545 0.873 1.000 0.667 CA 1.202 17 residues pruned to eliminate duplicates N: 17 17.101 2.111 0.415 0.817 0.875 0.562 CB 1.242 17 residues pruned to eliminate duplicates O: 15 10.276 2.171 -0.120 0.824 0.857 0.786 CA 1.266 15 residues pruned to eliminate duplicates P: 9 8.443 2.019 0.147 0.749 0.875 0.625 CB 1.180 9 residues pruned to eliminate duplicates Q: 19 16.758 2.092 0.333 0.830 0.889 0.611 CA 1.199 12 residues pruned to eliminate duplicates R: 19 12.135 2.001 0.237 0.430 0.778 0.444 CA 1.598 19 residues pruned to eliminate duplicates S: 18 16.025 2.083 0.393 0.854 0.941 0.765 CA 1.051 18 residues pruned to eliminate duplicates T: 13 9.017 1.888 0.072 0.448 0.917 0.583 CB 1.481 13 residues pruned to eliminate duplicates U: 15 11.652 2.129 0.141 0.790 0.857 0.643 CB 1.160 15 residues pruned to eliminate duplicates V: 31 14.760 2.186 0.081 0.340 0.900 0.467 CB 1.508 31 residues pruned to eliminate duplicates W: 6 6.312 1.976 0.012 0.739 1.000 0.600 N 1.139 6 residues pruned to eliminate duplicates X: 20 19.450 2.189 0.395 0.455 0.947 0.368 N 1.614 25 residues pruned to eliminate duplicates Y: 9 11.108 2.013 0.563 0.810 1.000 0.625 CA 0.953 9 residues pruned to eliminate duplicates Z: 19 15.015 1.963 0.419 0.809 0.944 0.722 CA 1.028 19 residues pruned to eliminate duplicates Z: 7 5.614 1.767 0.761 0.562 0.833 0.500 CB 0.832 7 residues pruned to eliminate duplicates Z: 9 4.403 1.971 0.335 0.376 0.750 0.375 CB 0.901 9 residues pruned to eliminate duplicates Z: 27 25.242 2.343 0.281 0.662 0.885 0.654 CA 1.604 29 residues pruned to eliminate duplicates Z: 12 8.890 2.092 0.242 0.750 0.727 0.545 CB 1.135 12 residues pruned to eliminate duplicates Z: 6 5.559 1.700 0.594 0.760 0.800 0.800 CB 0.910 Z: 18 16.168 2.091 0.394 0.837 0.824 0.529 CA 1.222 18 residues pruned to eliminate duplicates Z: 19 13.359 2.092 0.167 0.753 0.778 0.500 CA 1.323 19 residues pruned to eliminate duplicates Z: 7 4.711 2.143 0.036 0.641 0.667 0.167 CB 1.140 7 residues pruned to eliminate duplicates Z: 25 27.582 2.150 0.629 0.877 0.917 0.542 CA 1.274 25 residues pruned to eliminate duplicates Z: 13 8.760 1.798 0.313 0.592 1.000 0.667 CA 0.981 13 residues pruned to eliminate duplicates Z: 16 15.169 2.184 0.306 0.758 0.867 0.533 CA 1.259 16 residues pruned to eliminate duplicates Z: 22 13.008 2.034 0.320 0.395 0.905 0.381 N 1.307 22 residues pruned to eliminate duplicates Z: 20 13.504 2.112 0.110 0.482 0.895 0.579 CB 1.504 20 residues pruned to eliminate duplicates Z: 16 18.353 2.080 0.651 0.829 0.867 0.467 CA 1.198 16 residues pruned to eliminate duplicates Z: 26 15.135 2.031 0.158 0.789 0.880 0.720 CA 1.135 26 residues pruned to eliminate duplicates Z: 27 19.863 2.161 0.241 0.630 0.923 0.654 CA 1.393 27 residues pruned to eliminate duplicates Z: 17 18.443 2.160 0.452 0.547 0.875 0.438 N 1.606 17 residues pruned to eliminate duplicates Z: 25 17.399 2.050 0.307 0.814 0.833 0.667 CA 1.210 25 residues pruned to eliminate duplicates Z: 6 3.819 2.205 -0.372 0.634 1.000 0.800 CA 1.087 6 residues pruned to eliminate duplicates Z: 28 14.147 2.115 0.064 0.424 0.889 0.630 CB 1.473 28 residues pruned to eliminate duplicates Z: 11 12.447 2.103 0.296 0.528 0.900 0.500 N 1.561 10 residues pruned to eliminate duplicates Z: 7 11.058 1.916 0.757 0.800 0.833 0.500 CB 1.238 Z: 15 19.740 2.186 0.596 0.885 1.000 0.786 CA 1.092 15 residues pruned to eliminate duplicates Z: 6 6.016 1.834 0.153 0.759 1.000 0.600 C 1.011 Z: 7 9.181 2.289 0.133 0.396 1.000 0.833 N 1.613 7 residues pruned to eliminate duplicates Z: 31 14.656 2.105 0.098 0.379 0.900 0.567 CA 1.464 32 residues pruned to eliminate duplicates Z: 6 8.269 1.931 0.528 0.806 1.000 0.800 CA 0.960 6 residues pruned to eliminate duplicates Z: 8 11.272 1.966 0.348 0.780 0.857 0.857 CB 1.465 Z: 28 17.666 2.145 0.238 0.487 0.815 0.519 CB 1.591 28 residues pruned to eliminate duplicates Z: 8 8.753 1.746 0.678 0.810 0.857 0.571 CB 1.006 7 residues pruned to eliminate duplicates Z: 6 2.940 1.389 0.273 0.653 0.800 0.200 CB 0.806 6 residues pruned to eliminate duplicates Z: 20 11.321 2.009 0.095 0.458 0.895 0.684 CA 1.377 20 residues pruned to eliminate duplicates Z: 13 10.250 2.018 0.203 0.495 0.833 0.667 CB 1.470 7 residues pruned to eliminate duplicates Z: 23 12.588 1.914 0.378 0.409 0.955 0.318 CB 1.174 18 residues pruned to eliminate duplicates Z: 25 20.863 2.263 0.333 0.675 0.875 0.542 CA 1.373 25 residues pruned to eliminate duplicates Z: 17 13.902 2.258 -0.010 0.837 0.812 0.438 CA 1.430 17 residues pruned to eliminate duplicates Z: 18 17.810 2.095 0.438 0.865 0.882 0.529 CA 1.190 19 residues pruned to eliminate duplicates Z: 15 17.775 2.024 0.836 0.880 0.857 0.643 CA 1.081 15 residues pruned to eliminate duplicates Z: 16 5.246 2.007 0.015 0.156 0.733 0.400 N 1.382 16 residues pruned to eliminate duplicates Z: 7 6.473 1.411 0.543 0.775 1.000 0.667 O 0.952 7 residues pruned to eliminate duplicates Z: 20 12.272 1.918 0.311 0.395 0.895 0.421 CA 1.398 20 residues pruned to eliminate duplicates Z: 8 2.314 1.593 -0.144 0.442 0.857 0.571 CB 0.794 Z: 10 7.307 1.662 0.140 0.427 1.000 0.556 CB 1.388 10 residues pruned to eliminate duplicates 7 1.616 1.342 0.023 0.465 0.833 0.667 C 0.598 ? Z: 17 10.296 2.028 0.115 0.368 0.875 0.438 CA 1.499 17 residues pruned to eliminate duplicates Z: 13 7.794 2.152 -0.094 0.421 0.917 0.667 N 1.366 13 residues pruned to eliminate duplicates Z: 8 3.819 1.908 0.780 0.854 0.857 0.714 CA 0.366 8 residues pruned to eliminate duplicates Z: 7 4.740 1.519 0.125 0.467 1.000 0.667 CB 1.172 7 residues pruned to eliminate duplicates Z: 12 12.411 2.146 0.308 0.768 0.818 0.636 CA 1.284 12 residues pruned to eliminate duplicates Z: 11 17.417 2.186 0.495 0.826 1.000 0.700 CA 1.271 11 residues pruned to eliminate duplicates 6 0.557 1.379 0.387 0.506 1.000 0.600 CB 0.130 ? Z: 6 4.083 1.770 0.296 0.717 1.000 0.600 CA 0.655 Z: 26 20.160 2.123 0.305 0.839 0.920 0.680 CA 1.182 26 residues pruned to eliminate duplicates Z: 11 12.079 2.143 0.223 0.587 1.000 0.700 CA 1.341 11 residues pruned to eliminate duplicates Z: 12 5.955 1.861 0.160 0.416 0.727 0.455 CB 1.248 12 residues pruned to eliminate duplicates Z: 7 3.967 1.916 -0.182 0.809 0.833 0.667 CA 0.947 7 residues pruned to eliminate duplicates Z: 8 7.330 2.024 0.465 0.753 0.571 0.571 CA 1.305 8 residues pruned to eliminate duplicates Z: 7 2.119 1.201 0.193 0.311 0.833 0.667 O 0.893 Z: 6 2.523 1.300 0.595 0.387 0.800 0.400 CB 0.767 6 residues pruned to eliminate duplicates Z: 9 3.220 1.685 -0.119 0.378 0.750 0.500 CA 1.166 9 residues pruned to eliminate duplicates Z: 8 4.110 1.948 -0.146 0.852 0.857 0.714 CA 0.805 8 residues pruned to eliminate duplicates Z: 14 14.094 2.072 0.403 0.529 0.923 0.538 CA 1.416 14 residues pruned to eliminate duplicates Z: 9 8.946 2.022 0.221 0.800 1.000 0.625 CA 0.986 9 residues pruned to eliminate duplicates 6 1.951 1.537 -0.242 0.622 0.800 0.600 C 0.835 ? Z: 19 8.339 2.154 -0.015 0.237 0.833 0.389 N 1.509 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 7.562 1.927 0.764 0.430 1.000 0.800 CA 1.070 6 residues pruned to eliminate duplicates Z: 20 18.201 2.165 0.465 0.456 0.895 0.316 CA 1.540 20 residues pruned to eliminate duplicates Z: 20 14.356 2.116 0.433 0.428 0.842 0.368 CA 1.389 20 residues pruned to eliminate duplicates Z: 8 12.452 2.134 0.471 0.547 0.857 0.286 CA 1.672 8 residues pruned to eliminate duplicates Z: 18 19.965 2.271 0.483 0.487 0.941 0.235 CA 1.547 18 residues pruned to eliminate duplicates Z: 8 5.446 1.739 0.327 0.510 0.714 0.143 N 1.236 8 residues pruned to eliminate duplicates Z: 21 20.166 2.175 0.510 0.439 0.950 0.350 N 1.539 25 residues pruned to eliminate duplicates Z: 7 9.987 2.156 0.493 0.460 0.833 0.167 CB 1.584 7 residues pruned to eliminate duplicates Z: 19 22.300 2.259 0.457 0.469 1.000 0.389 CA 1.648 21 residues pruned to eliminate duplicates Z: 21 19.408 1.997 0.470 0.748 0.850 0.500 CA 1.393 20 residues pruned to eliminate duplicates Z: 21 15.382 2.121 0.358 0.625 0.800 0.600 CB 1.327 18 residues pruned to eliminate duplicates Z: 18 14.658 2.175 0.312 0.775 0.824 0.353 CA 1.186 18 residues pruned to eliminate duplicates Z: 21 14.804 2.225 0.212 0.632 0.800 0.600 CA 1.356 21 residues pruned to eliminate duplicates Z: 14 12.674 2.168 0.051 0.653 0.923 0.538 CA 1.449 14 residues pruned to eliminate duplicates Z: 22 17.983 2.084 0.488 0.679 0.857 0.619 CA 1.253 22 residues pruned to eliminate duplicates Z: 24 19.289 2.101 0.320 0.610 0.913 0.478 CB 1.432 21 residues pruned to eliminate duplicates Z: 20 19.551 2.021 0.520 0.793 0.895 0.526 CA 1.261 25 residues pruned to eliminate duplicates Z: 13 16.141 2.113 0.562 0.800 0.833 0.417 CA 1.303 13 residues pruned to eliminate duplicates Z: 20 14.245 2.148 0.451 0.715 0.789 0.421 CA 1.092 20 residues pruned to eliminate duplicates Z: 24 18.914 2.110 0.340 0.590 0.870 0.522 CB 1.472 19 residues pruned to eliminate duplicates Z: 15 13.220 2.203 0.380 0.805 0.857 0.357 CA 1.039 15 residues pruned to eliminate duplicates Z: 22 16.655 2.207 0.337 0.651 0.857 0.571 CA 1.249 22 residues pruned to eliminate duplicates Z: 20 18.728 2.174 0.644 0.697 0.842 0.368 CA 1.193 20 residues pruned to eliminate duplicates Z: 23 17.671 2.146 0.486 0.618 0.818 0.500 CA 1.292 23 residues pruned to eliminate duplicates Z: 19 15.531 2.099 0.511 0.830 0.778 0.444 CA 1.117 19 residues pruned to eliminate duplicates Z: 18 16.889 2.149 0.388 0.836 0.882 0.353 CA 1.165 18 residues pruned to eliminate duplicates Z: 21 21.958 2.214 0.555 0.652 0.950 0.450 CA 1.303 25 residues pruned to eliminate duplicates Z: 19 18.721 2.199 0.344 0.756 0.833 0.389 CA 1.427 19 residues pruned to eliminate duplicates Z: 28 22.310 2.288 0.252 0.657 0.815 0.593 CB 1.590 28 residues pruned to eliminate duplicates Z: 52 31.398 2.215 0.319 0.663 0.882 0.569 CA 1.467 51 residues pruned to eliminate duplicates Z: 6 4.018 1.655 0.246 0.453 0.800 0.600 N 1.142 6 residues pruned to eliminate duplicates Z: 27 21.334 2.205 0.282 0.625 0.885 0.654 CA 1.488 27 residues pruned to eliminate duplicates Z: 35 21.892 2.156 0.313 0.539 0.824 0.529 CA 1.551 35 residues pruned to eliminate duplicates Z: 37 23.572 2.226 0.188 0.659 0.917 0.556 CA 1.399 37 residues pruned to eliminate duplicates Z: 18 15.251 2.290 0.106 0.560 0.882 0.647 CA 1.561 18 residues pruned to eliminate duplicates Z: 29 18.646 2.205 0.170 0.625 0.893 0.607 CA 1.360 29 residues pruned to eliminate duplicates Z: 28 18.374 2.225 0.173 0.569 0.889 0.593 CA 1.425 28 residues pruned to eliminate duplicates Z: 24 14.782 2.030 0.285 0.451 0.870 0.652 CA 1.429 24 residues pruned to eliminate duplicates Z: 30 23.456 2.250 0.249 0.646 0.897 0.690 CA 1.509 30 residues pruned to eliminate duplicates Z: 28 20.878 2.216 0.245 0.612 0.889 0.741 CA 1.474 28 residues pruned to eliminate duplicates Z: 33 24.158 2.236 0.237 0.602 0.875 0.625 CA 1.601 33 residues pruned to eliminate duplicates Z: 36 23.908 2.199 0.315 0.699 0.857 0.743 CA 1.360 36 residues pruned to eliminate duplicates Z: 34 23.370 2.219 0.213 0.614 0.848 0.576 CA 1.599 34 residues pruned to eliminate duplicates Z: 24 16.226 2.136 0.187 0.487 0.870 0.565 CB 1.555 24 residues pruned to eliminate duplicates Z: 30 23.456 2.246 0.259 0.661 0.931 0.621 CA 1.425 30 residues pruned to eliminate duplicates Z: 30 24.626 2.212 0.358 0.635 0.897 0.724 CB 1.497 30 residues pruned to eliminate duplicates Z: 17 14.920 2.240 0.310 0.722 0.875 0.625 CA 1.189 17 residues pruned to eliminate duplicates Z: 26 24.036 2.321 0.259 0.621 0.880 0.600 CA 1.668 26 residues pruned to eliminate duplicates Z: 28 20.131 2.240 0.322 0.618 0.815 0.481 CA 1.436 28 residues pruned to eliminate duplicates Z: 29 17.328 2.235 0.174 0.600 0.750 0.643 CA 1.513 29 residues pruned to eliminate duplicates Z: 41 23.178 2.231 0.234 0.639 0.850 0.525 CA 1.374 41 residues pruned to eliminate duplicates Z: 36 27.232 2.186 0.315 0.704 0.914 0.600 CA 1.454 36 residues pruned to eliminate duplicates Z: 20 17.387 2.164 0.349 0.731 0.789 0.526 CA 1.405 18 residues pruned to eliminate duplicates Z: 15 17.545 2.146 0.627 0.859 0.929 0.571 CA 1.064 15 residues pruned to eliminate duplicates Z: 39 29.944 2.198 0.466 0.665 0.842 0.474 CA 1.536 39 residues pruned to eliminate duplicates Z: 19 22.736 2.082 0.890 0.684 0.944 0.333 CA 1.218 19 residues pruned to eliminate duplicates Z: 42 30.939 2.151 0.420 0.685 0.854 0.390 N 1.564 42 residues pruned to eliminate duplicates Z: 8 8.337 1.951 0.474 0.811 1.000 0.714 CA 0.836 8 residues pruned to eliminate duplicates Z: 19 23.497 2.163 0.673 0.753 0.944 0.444 CA 1.294 19 residues pruned to eliminate duplicates Z: 41 31.301 2.181 0.442 0.661 0.900 0.475 CA 1.507 41 residues pruned to eliminate duplicates Z: 18 17.596 2.000 0.479 0.796 1.000 0.412 CA 1.113 18 residues pruned to eliminate duplicates Z: 17 16.978 2.012 0.633 0.674 0.938 0.500 CA 1.174 17 residues pruned to eliminate duplicates Z: 16 15.388 2.005 0.628 0.645 0.800 0.667 CA 1.329 15 residues pruned to eliminate duplicates Z: 28 20.348 2.136 0.403 0.747 0.778 0.444 CA 1.348 28 residues pruned to eliminate duplicates Z: 8 8.620 2.192 0.394 0.358 0.857 0.429 N 1.450 12 residues pruned to eliminate duplicates Z: 6 3.232 1.922 -0.180 0.269 1.000 0.600 CB 1.192 6 residues pruned to eliminate duplicates Z: 32 15.405 2.160 0.115 0.370 0.871 0.516 CA 1.516 27 residues pruned to eliminate duplicates Z: 6 3.901 1.515 0.639 0.459 1.000 0.800 N 0.733 6 residues pruned to eliminate duplicates Z: 35 12.752 2.105 0.053 0.343 0.824 0.500 CA 1.421 35 residues pruned to eliminate duplicates Z: 20 12.424 2.242 0.055 0.463 0.842 0.526 CB 1.486 20 residues pruned to eliminate duplicates Z: 31 13.298 2.114 0.121 0.341 0.900 0.500 CA 1.354 31 residues pruned to eliminate duplicates Z: 10 9.647 2.143 0.281 0.407 0.889 0.333 CB 1.453 10 residues pruned to eliminate duplicates Z: 13 16.570 2.265 0.373 0.598 1.000 0.583 CB 1.401 13 residues pruned to eliminate duplicates Z: 8 13.338 1.929 0.657 0.770 1.000 0.429 CA 1.242 8 residues pruned to eliminate duplicates Z: 8 5.289 1.605 0.694 0.677 0.857 0.429 CA 0.729 8 residues pruned to eliminate duplicates Z: 13 11.286 2.206 0.259 0.314 0.833 0.250 CA 1.730 12 residues pruned to eliminate duplicates Z: 10 12.709 1.958 0.893 0.502 0.889 0.333 N 1.284 10 residues pruned to eliminate duplicates Z: 6 5.874 2.208 0.496 0.285 0.600 0.400 CA 1.689 6 residues pruned to eliminate duplicates Z: 13 16.344 2.205 0.416 0.390 1.000 0.250 CB 1.697 13 residues pruned to eliminate duplicates Z: 7 3.642 1.828 -0.242 0.404 1.000 0.333 CB 1.187 7 residues pruned to eliminate duplicates Z: 11 11.321 2.339 0.235 0.327 0.800 0.200 CA 1.872 11 residues pruned to eliminate duplicates 117 residues left after pruning, divided into chains as follows: A: 18 B: 21 C: 40 D: 23 E: 15 CC for partial structure against native data = 11.32 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.654, Connect. = 0.723 for dens.mod. cycle 1 = 0.300, Contrast = 0.690, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.784, Connect. = 0.759 for dens.mod. cycle 3 = 0.300, Contrast = 0.796, Connect. = 0.762 for dens.mod. cycle 4 = 0.300, Contrast = 0.799, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.800, Connect. = 0.766 for dens.mod. cycle 6 = 0.300, Contrast = 0.800, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.798, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.797, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.795, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1572 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 187 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 23.555 2.086 0.406 0.850 0.958 0.583 CA 1.266 B: 15 12.611 2.128 0.396 0.795 0.786 0.429 CA 1.115 C: 19 15.937 2.172 0.407 0.460 0.889 0.278 N 1.441 D: 17 18.114 2.227 0.517 0.836 0.875 0.375 CA 1.146 15 residues pruned to eliminate duplicates E: 27 18.588 2.218 0.248 0.606 0.846 0.654 CA 1.407 14 residues pruned to eliminate duplicates F: 17 13.769 2.030 0.182 0.902 1.000 0.812 CB 1.024 17 residues pruned to eliminate duplicates G: 16 16.328 2.048 0.505 0.796 0.800 0.600 CA 1.319 16 residues pruned to eliminate duplicates H: 17 18.989 2.128 0.384 0.840 1.000 0.688 CA 1.203 17 residues pruned to eliminate duplicates I: 11 13.108 2.280 0.138 0.718 0.900 0.500 CB 1.458 10 residues pruned to eliminate duplicates J: 19 12.034 2.194 0.172 0.471 0.778 0.556 CB 1.460 19 residues pruned to eliminate duplicates K: 17 13.580 2.169 0.286 0.785 0.812 0.562 CB 1.165 17 residues pruned to eliminate duplicates L: 29 18.561 2.104 0.335 0.598 0.929 0.607 CA 1.225 32 residues pruned to eliminate duplicates M: 24 21.352 2.077 0.263 0.885 0.957 0.739 CA 1.282 24 residues pruned to eliminate duplicates N: 16 18.325 2.159 0.273 0.842 1.000 0.933 CA 1.283 16 residues pruned to eliminate duplicates O: 7 8.203 1.656 0.619 0.794 0.833 0.667 CA 1.159 7 residues pruned to eliminate duplicates P: 17 22.905 2.068 0.786 0.825 0.938 0.438 CA 1.248 17 residues pruned to eliminate duplicates Q: 25 22.469 2.135 0.457 0.855 1.000 0.708 CA 1.088 25 residues pruned to eliminate duplicates R: 16 12.987 2.300 -0.076 0.534 0.933 0.533 CA 1.634 S: 17 14.537 2.084 0.227 0.509 0.938 0.562 N 1.503 17 residues pruned to eliminate duplicates T: 19 17.567 2.102 0.529 0.737 0.833 0.389 CA 1.250 19 residues pruned to eliminate duplicates U: 7 14.828 1.926 0.641 0.736 1.000 0.667 N 1.550 7 residues pruned to eliminate duplicates V: 24 19.203 2.156 0.408 0.824 0.783 0.565 CA 1.274 24 residues pruned to eliminate duplicates W: 18 17.845 2.283 0.461 0.444 0.882 0.294 CA 1.559 18 residues pruned to eliminate duplicates X: 8 5.337 1.842 0.121 0.537 0.857 0.429 CB 1.099 Y: 24 13.523 2.258 0.022 0.432 0.826 0.609 CA 1.587 22 residues pruned to eliminate duplicates Z: 29 14.244 2.130 0.143 0.432 0.893 0.464 CB 1.329 28 residues pruned to eliminate duplicates Z: 13 10.603 2.081 0.288 0.602 0.917 0.500 CB 1.131 13 residues pruned to eliminate duplicates Z: 6 8.924 2.078 0.256 0.685 1.000 0.800 CA 1.291 6 residues pruned to eliminate duplicates Z: 17 14.914 2.061 0.453 0.533 0.812 0.500 N 1.483 17 residues pruned to eliminate duplicates Z: 18 10.380 2.168 -0.074 0.475 0.882 0.706 CA 1.458 18 residues pruned to eliminate duplicates Z: 7 6.771 2.221 0.077 0.710 0.833 0.667 CB 1.147 7 residues pruned to eliminate duplicates Z: 9 7.012 1.987 0.219 0.820 0.750 0.375 CA 1.034 9 residues pruned to eliminate duplicates Z: 7 5.482 2.244 0.037 0.721 0.667 0.500 CA 1.182 7 residues pruned to eliminate duplicates Z: 12 11.881 2.203 0.076 0.657 1.000 0.727 CA 1.306 12 residues pruned to eliminate duplicates Z: 30 20.051 2.158 0.201 0.627 0.931 0.690 CA 1.369 30 residues pruned to eliminate duplicates Z: 8 8.633 2.003 0.226 0.837 1.000 0.714 CA 0.994 8 residues pruned to eliminate duplicates Z: 20 14.179 2.170 0.150 0.473 0.895 0.579 CA 1.498 20 residues pruned to eliminate duplicates Z: 7 4.474 1.843 -0.095 0.595 0.833 0.500 CB 1.201 Z: 27 10.941 2.089 0.054 0.311 0.846 0.500 CA 1.420 27 residues pruned to eliminate duplicates Z: 10 10.926 1.785 0.417 0.851 0.889 0.667 CA 1.199 Z: 16 14.973 2.048 0.495 0.830 0.867 0.667 CB 1.096 16 residues pruned to eliminate duplicates Z: 16 14.676 2.132 0.396 0.526 0.800 0.333 N 1.551 16 residues pruned to eliminate duplicates Z: 20 14.261 2.265 0.044 0.468 0.895 0.684 CB 1.598 20 residues pruned to eliminate duplicates Z: 26 17.235 1.976 0.312 0.793 0.880 0.800 CA 1.169 26 residues pruned to eliminate duplicates Z: 7 5.100 1.923 -0.097 0.661 1.000 0.500 CA 1.033 6 residues pruned to eliminate duplicates Z: 27 11.833 2.101 0.060 0.333 0.885 0.423 CA 1.414 27 residues pruned to eliminate duplicates Z: 16 20.521 2.125 0.505 0.844 1.000 0.667 CA 1.233 16 residues pruned to eliminate duplicates Z: 13 13.658 2.203 0.334 0.376 0.917 0.417 CA 1.672 9 residues pruned to eliminate duplicates Z: 26 12.520 2.162 -0.028 0.408 0.880 0.440 CA 1.492 26 residues pruned to eliminate duplicates Z: 29 21.323 2.178 0.205 0.637 0.893 0.679 CB 1.512 28 residues pruned to eliminate duplicates Z: 18 12.729 2.135 -0.010 0.502 0.941 0.765 CB 1.549 18 residues pruned to eliminate duplicates Z: 20 12.456 2.135 0.048 0.484 0.842 0.579 CA 1.541 20 residues pruned to eliminate duplicates Z: 26 19.755 2.059 0.311 0.838 0.920 0.640 CA 1.189 26 residues pruned to eliminate duplicates Z: 6 7.794 1.873 0.846 0.723 1.000 0.600 CA 0.824 6 residues pruned to eliminate duplicates Z: 9 5.494 1.785 0.349 0.433 0.750 0.500 CB 1.152 7 residues pruned to eliminate duplicates Z: 7 5.721 1.933 0.322 0.610 0.667 0.333 CA 1.235 7 residues pruned to eliminate duplicates Z: 6 2.904 1.533 -0.214 0.391 1.000 0.200 CB 1.209 Z: 20 21.107 2.092 0.465 0.889 0.895 0.421 CA 1.271 20 residues pruned to eliminate duplicates Z: 13 5.228 1.870 0.198 0.657 0.667 0.167 CB 0.874 13 residues pruned to eliminate duplicates Z: 7 5.070 2.011 -0.123 0.794 0.833 0.833 CA 1.088 7 residues pruned to eliminate duplicates Z: 10 8.063 2.000 0.397 0.833 0.889 0.667 CA 0.812 10 residues pruned to eliminate duplicates Z: 14 6.637 1.941 0.126 0.298 0.769 0.462 CB 1.372 15 residues pruned to eliminate duplicates Z: 11 11.739 1.814 0.474 0.834 0.900 0.700 CA 1.157 11 residues pruned to eliminate duplicates Z: 6 4.559 1.782 0.395 0.724 0.800 0.600 CB 0.837 6 residues pruned to eliminate duplicates Z: 14 6.204 1.928 0.177 0.259 0.769 0.538 CA 1.298 14 residues pruned to eliminate duplicates Z: 29 13.301 2.111 0.109 0.395 0.821 0.500 CB 1.460 28 residues pruned to eliminate duplicates Z: 8 8.534 1.961 0.360 0.804 1.000 0.857 CA 0.928 8 residues pruned to eliminate duplicates Z: 13 8.109 2.085 0.660 0.820 0.917 0.667 CA 0.559 13 residues pruned to eliminate duplicates Z: 18 9.041 2.119 0.132 0.416 0.765 0.471 CA 1.306 18 residues pruned to eliminate duplicates Z: 20 15.885 2.008 0.525 0.466 0.895 0.421 CA 1.377 20 residues pruned to eliminate duplicates Z: 8 2.937 1.564 0.245 0.212 0.714 0.429 CB 1.121 Z: 19 19.757 2.155 0.460 0.803 0.889 0.611 CA 1.278 19 residues pruned to eliminate duplicates Z: 6 4.345 1.734 0.464 0.433 0.800 0.400 CA 1.026 6 residues pruned to eliminate duplicates Z: 15 14.278 2.218 0.224 0.506 0.857 0.643 CA 1.630 14 residues pruned to eliminate duplicates Z: 10 7.578 1.712 0.233 0.532 0.889 0.556 N 1.304 Z: 7 9.031 1.738 0.712 0.733 1.000 0.667 CB 1.005 7 residues pruned to eliminate duplicates Z: 17 16.333 2.223 0.644 0.757 0.938 0.562 CA 0.949 17 residues pruned to eliminate duplicates Z: 13 12.307 2.065 0.501 0.485 0.917 0.500 CA 1.269 14 residues pruned to eliminate duplicates Z: 13 13.667 2.027 0.267 0.795 0.917 0.500 CA 1.293 13 residues pruned to eliminate duplicates Z: 25 25.182 2.216 0.574 0.826 0.875 0.333 CA 1.270 25 residues pruned to eliminate duplicates Z: 25 21.682 2.081 0.427 0.669 0.875 0.625 CA 1.457 24 residues pruned to eliminate duplicates Z: 25 13.430 2.158 0.067 0.413 0.875 0.667 CA 1.491 26 residues pruned to eliminate duplicates Z: 7 4.724 1.367 0.792 0.502 0.833 0.667 CB 0.943 Z: 7 9.309 1.947 0.798 0.516 0.833 0.333 CA 1.282 7 residues pruned to eliminate duplicates Z: 10 10.246 1.774 0.339 0.869 0.889 0.889 CA 1.182 10 residues pruned to eliminate duplicates Z: 6 2.802 1.651 0.411 0.491 1.000 0.600 CA 0.543 6 residues pruned to eliminate duplicates Z: 7 4.672 1.729 0.446 0.635 0.833 0.500 CB 0.807 7 residues pruned to eliminate duplicates Z: 7 5.790 1.882 0.410 0.334 0.667 0.500 CB 1.601 3 residues pruned to eliminate duplicates Z: 12 10.671 1.987 0.182 0.719 0.818 0.636 CA 1.374 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 20 19.850 2.204 0.434 0.434 0.947 0.316 CA 1.627 19 residues pruned to eliminate duplicates Z: 7 6.058 1.665 0.511 0.509 1.000 0.833 CA 0.974 7 residues pruned to eliminate duplicates Z: 17 19.200 2.315 0.357 0.505 0.938 0.250 N 1.621 17 residues pruned to eliminate duplicates Z: 7 6.133 1.984 0.645 0.334 0.833 0.500 CA 1.104 7 residues pruned to eliminate duplicates Z: 19 18.569 2.224 0.332 0.467 1.000 0.389 N 1.528 20 residues pruned to eliminate duplicates Z: 6 9.798 2.239 0.320 0.767 0.800 0.600 N 1.463 6 residues pruned to eliminate duplicates Z: 18 17.979 2.299 0.394 0.483 0.941 0.412 CA 1.471 18 residues pruned to eliminate duplicates Z: 20 19.062 2.150 0.469 0.459 0.947 0.368 N 1.524 20 residues pruned to eliminate duplicates Z: 8 12.688 1.951 0.395 0.701 1.000 0.286 CA 1.468 8 residues pruned to eliminate duplicates Z: 23 15.310 2.014 0.461 0.404 0.864 0.273 N 1.421 23 residues pruned to eliminate duplicates Z: 20 16.576 2.214 0.306 0.437 0.947 0.211 N 1.482 20 residues pruned to eliminate duplicates Z: 18 19.066 2.220 0.455 0.504 0.941 0.353 CA 1.514 18 residues pruned to eliminate duplicates Z: 20 16.927 2.146 0.503 0.469 0.895 0.263 CA 1.388 20 residues pruned to eliminate duplicates Z: 19 17.674 2.197 0.441 0.436 0.944 0.222 N 1.489 19 residues pruned to eliminate duplicates Z: 9 3.898 1.802 0.240 0.107 0.875 0.375 CB 1.161 Z: 22 18.788 2.119 0.371 0.697 0.857 0.333 CA 1.375 30 residues pruned to eliminate duplicates Z: 18 19.889 2.189 0.437 0.846 0.882 0.471 CA 1.292 18 residues pruned to eliminate duplicates Z: 14 10.666 2.173 0.195 0.472 0.846 0.462 CA 1.385 14 residues pruned to eliminate duplicates Z: 14 12.736 2.162 0.180 0.562 0.769 0.385 CA 1.695 14 residues pruned to eliminate duplicates Z: 24 22.697 2.119 0.580 0.639 0.870 0.478 CB 1.427 22 residues pruned to eliminate duplicates Z: 17 18.151 2.223 0.262 0.830 0.938 0.500 CB 1.298 17 residues pruned to eliminate duplicates Z: 21 23.296 2.222 0.635 0.653 0.850 0.450 CB 1.463 18 residues pruned to eliminate duplicates Z: 11 15.693 2.286 0.605 0.719 0.900 0.400 CA 1.233 11 residues pruned to eliminate duplicates Z: 16 11.650 2.090 0.425 0.626 0.733 0.267 CA 1.223 16 residues pruned to eliminate duplicates Z: 21 16.096 2.230 0.213 0.636 0.800 0.550 CA 1.465 21 residues pruned to eliminate duplicates Z: 14 12.026 2.186 0.421 0.746 0.769 0.308 CA 1.120 14 residues pruned to eliminate duplicates Z: 19 11.520 2.274 0.129 0.620 0.722 0.333 CA 1.307 19 residues pruned to eliminate duplicates Z: 20 19.105 2.239 0.544 0.625 0.842 0.421 CA 1.339 20 residues pruned to eliminate duplicates Z: 16 14.736 2.204 0.487 0.765 0.800 0.533 CA 1.147 16 residues pruned to eliminate duplicates Z: 15 14.188 2.247 0.413 0.781 0.857 0.500 CA 1.087 15 residues pruned to eliminate duplicates Z: 18 17.860 2.255 0.354 0.703 0.882 0.529 CA 1.337 18 residues pruned to eliminate duplicates Z: 7 3.904 2.228 -0.165 0.629 0.500 0.333 N 1.517 7 residues pruned to eliminate duplicates Z: 19 12.002 2.009 0.185 0.545 0.778 0.278 N 1.462 20 residues pruned to eliminate duplicates Z: 6 7.601 1.937 0.140 0.436 1.000 0.600 CA 1.644 6 residues pruned to eliminate duplicates Z: 35 20.775 2.186 0.236 0.606 0.912 0.676 CA 1.307 35 residues pruned to eliminate duplicates Z: 29 23.482 2.265 0.361 0.640 0.857 0.643 CA 1.473 29 residues pruned to eliminate duplicates Z: 14 11.151 2.123 0.025 0.521 0.846 0.615 CA 1.645 14 residues pruned to eliminate duplicates Z: 26 17.301 2.132 0.266 0.489 0.920 0.560 CA 1.409 26 residues pruned to eliminate duplicates Z: 30 26.163 2.220 0.378 0.636 0.931 0.759 CA 1.501 30 residues pruned to eliminate duplicates Z: 29 18.402 2.142 0.217 0.575 0.929 0.679 CA 1.336 29 residues pruned to eliminate duplicates Z: 29 22.111 2.213 0.248 0.641 0.893 0.714 CA 1.486 29 residues pruned to eliminate duplicates Z: 34 22.831 2.179 0.370 0.579 0.939 0.606 CA 1.314 34 residues pruned to eliminate duplicates Z: 30 22.116 2.188 0.273 0.617 0.897 0.621 CA 1.473 30 residues pruned to eliminate duplicates Z: 24 20.391 2.284 0.242 0.654 0.957 0.783 CA 1.358 24 residues pruned to eliminate duplicates Z: 29 18.613 2.143 0.261 0.615 0.929 0.714 CA 1.257 29 residues pruned to eliminate duplicates Z: 31 25.689 2.198 0.330 0.612 0.900 0.633 N 1.603 31 residues pruned to eliminate duplicates Z: 40 23.362 2.135 0.320 0.566 0.897 0.615 CA 1.388 38 residues pruned to eliminate duplicates Z: 16 18.839 2.161 0.533 0.820 0.867 0.400 CA 1.283 16 residues pruned to eliminate duplicates Z: 29 24.347 2.248 0.288 0.672 0.893 0.536 CB 1.519 29 residues pruned to eliminate duplicates Z: 30 27.121 2.258 0.408 0.606 0.897 0.621 CB 1.597 30 residues pruned to eliminate duplicates Z: 31 22.829 2.260 0.321 0.592 0.867 0.467 CA 1.475 31 residues pruned to eliminate duplicates Z: 40 23.176 2.202 0.352 0.639 0.821 0.487 CA 1.334 40 residues pruned to eliminate duplicates Z: 42 25.666 2.109 0.321 0.652 0.854 0.659 CA 1.463 42 residues pruned to eliminate duplicates Z: 40 24.277 2.226 0.283 0.628 0.897 0.513 CA 1.344 40 residues pruned to eliminate duplicates Z: 28 23.566 2.309 0.312 0.658 0.852 0.630 CA 1.518 28 residues pruned to eliminate duplicates Z: 40 28.211 2.256 0.252 0.675 0.872 0.641 CA 1.561 40 residues pruned to eliminate duplicates Z: 11 10.455 2.117 0.384 0.707 0.800 0.400 CA 1.169 11 residues pruned to eliminate duplicates Z: 25 22.704 2.083 0.577 0.657 0.875 0.417 CA 1.393 25 residues pruned to eliminate duplicates Z: 19 17.386 2.093 0.424 0.607 0.889 0.500 CA 1.398 19 residues pruned to eliminate duplicates Z: 30 16.196 2.008 0.442 0.550 0.828 0.483 CA 1.195 30 residues pruned to eliminate duplicates Z: 41 24.266 2.132 0.510 0.599 0.775 0.425 CA 1.399 41 residues pruned to eliminate duplicates Z: 12 12.789 2.079 0.380 0.595 0.818 0.545 CA 1.501 12 residues pruned to eliminate duplicates Z: 41 21.687 2.052 0.486 0.517 0.775 0.400 CA 1.427 41 residues pruned to eliminate duplicates Z: 14 13.980 2.069 0.476 0.606 0.923 0.615 CA 1.243 15 residues pruned to eliminate duplicates Z: 12 10.621 1.974 0.530 0.659 0.818 0.545 CA 1.117 12 residues pruned to eliminate duplicates Z: 41 23.738 2.114 0.378 0.563 0.850 0.500 CA 1.426 41 residues pruned to eliminate duplicates Z: 17 16.636 2.108 0.538 0.813 0.812 0.562 CA 1.202 17 residues pruned to eliminate duplicates Z: 16 15.758 2.072 0.627 0.650 0.800 0.733 CA 1.312 16 residues pruned to eliminate duplicates Z: 6 3.328 1.727 0.322 0.183 0.800 0.400 N 1.192 6 residues pruned to eliminate duplicates Z: 13 6.583 2.016 0.245 0.227 0.750 0.417 CA 1.388 13 residues pruned to eliminate duplicates Z: 11 7.038 2.102 0.190 0.274 0.800 0.400 CB 1.436 11 residues pruned to eliminate duplicates Z: 23 15.173 2.247 0.165 0.449 0.864 0.636 CA 1.508 23 residues pruned to eliminate duplicates Z: 24 13.873 2.207 0.010 0.444 0.913 0.609 CA 1.506 24 residues pruned to eliminate duplicates Z: 23 13.860 2.268 0.076 0.419 0.909 0.636 CA 1.450 23 residues pruned to eliminate duplicates Z: 27 15.577 2.200 0.155 0.394 0.846 0.462 CB 1.590 28 residues pruned to eliminate duplicates Z: 6 3.433 1.865 -0.220 0.550 0.800 0.400 CA 1.257 6 residues pruned to eliminate duplicates Z: 26 15.352 2.240 0.030 0.428 0.880 0.600 CB 1.630 26 residues pruned to eliminate duplicates Z: 32 12.856 2.110 0.025 0.374 0.839 0.516 CB 1.456 26 residues pruned to eliminate duplicates Z: 6 5.888 2.068 0.144 0.393 1.000 0.800 CA 1.246 6 residues pruned to eliminate duplicates Z: 27 14.735 2.201 0.069 0.422 0.923 0.538 CA 1.444 27 residues pruned to eliminate duplicates Z: 23 14.669 2.236 0.112 0.412 0.864 0.455 CA 1.596 23 residues pruned to eliminate duplicates Z: 29 15.083 2.173 0.207 0.401 0.821 0.536 CB 1.469 29 residues pruned to eliminate duplicates Z: 16 15.133 2.180 0.314 0.408 0.867 0.267 CA 1.735 16 residues pruned to eliminate duplicates Z: 15 13.935 2.187 0.420 0.362 0.857 0.214 CA 1.623 15 residues pruned to eliminate duplicates Z: 16 17.723 2.175 0.386 0.457 1.000 0.467 CB 1.585 16 residues pruned to eliminate duplicates Z: 17 14.419 2.128 0.390 0.392 0.875 0.375 CA 1.562 17 residues pruned to eliminate duplicates Z: 15 17.011 2.216 0.277 0.426 1.000 0.429 CA 1.734 15 residues pruned to eliminate duplicates Z: 16 15.986 2.164 0.302 0.386 1.000 0.533 CB 1.653 16 residues pruned to eliminate duplicates Z: 16 15.113 2.178 0.495 0.356 0.867 0.200 CB 1.616 16 residues pruned to eliminate duplicates Z: 15 16.655 2.257 0.396 0.428 0.857 0.429 CA 1.776 17 residues pruned to eliminate duplicates Z: 7 7.282 1.806 0.260 0.465 1.000 0.667 N 1.353 8 residues pruned to eliminate duplicates Z: 6 6.523 2.397 -0.046 0.386 0.800 0.600 CB 1.799 5 residues pruned to eliminate duplicates Z: 6 10.173 2.410 0.135 0.393 1.000 0.400 CB 1.862 6 residues pruned to eliminate duplicates 117 residues left after pruning, divided into chains as follows: A: 18 B: 21 C: 39 D: 24 E: 15 CC for partial structure against native data = 10.96 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.661, Connect. = 0.727 for dens.mod. cycle 1 = 0.300, Contrast = 0.692, Connect. = 0.726 for dens.mod. cycle 2 = 0.300, Contrast = 0.784, Connect. = 0.758 for dens.mod. cycle 3 = 0.300, Contrast = 0.797, Connect. = 0.761 for dens.mod. cycle 4 = 0.300, Contrast = 0.800, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.801, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.800, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.799, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.796, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.794, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1589 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 183 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 14.515 2.102 0.179 0.765 0.833 0.556 CB 1.309 B: 18 18.549 2.268 0.488 0.465 0.882 0.353 CA 1.567 C: 15 11.489 2.072 0.015 0.822 0.929 0.643 CA 1.189 D: 18 17.373 2.216 0.460 0.769 0.765 0.353 CA 1.342 20 residues pruned to eliminate duplicates E: 19 13.248 2.018 0.268 0.738 0.889 0.500 CA 1.109 15 residues pruned to eliminate duplicates F: 18 12.579 1.946 0.118 0.855 0.941 0.588 CA 1.100 18 residues pruned to eliminate duplicates G: 11 9.443 1.835 0.629 0.796 0.800 0.300 CB 0.963 H: 18 17.850 2.202 0.524 0.491 0.824 0.353 N 1.581 17 residues pruned to eliminate duplicates I: 19 12.240 2.101 0.239 0.408 0.889 0.389 N 1.373 19 residues pruned to eliminate duplicates J: 16 15.107 2.109 0.480 0.755 0.867 0.467 CA 1.149 16 residues pruned to eliminate duplicates K: 25 15.661 2.260 0.153 0.435 0.833 0.542 CA 1.575 L: 17 20.181 1.965 0.704 0.844 0.938 0.562 CA 1.196 22 residues pruned to eliminate duplicates M: 25 24.547 2.100 0.522 0.841 0.958 0.833 CB 1.219 25 residues pruned to eliminate duplicates N: 13 7.040 1.852 0.213 0.516 0.833 0.500 N 1.069 O: 8 8.557 1.722 0.352 0.840 1.000 0.571 CA 1.037 8 residues pruned to eliminate duplicates P: 20 16.033 2.149 0.309 0.437 0.895 0.421 N 1.560 19 residues pruned to eliminate duplicates Q: 17 15.598 2.035 0.606 0.871 0.812 0.562 CB 1.070 17 residues pruned to eliminate duplicates R: 11 16.510 2.176 0.484 0.816 1.000 0.700 CA 1.229 11 residues pruned to eliminate duplicates S: 17 15.764 2.047 0.511 0.853 0.875 0.688 CA 1.076 17 residues pruned to eliminate duplicates T: 7 5.704 1.747 0.391 0.480 0.833 0.500 N 1.173 6 residues pruned to eliminate duplicates U: 16 13.298 2.152 0.280 0.510 0.867 0.533 CA 1.424 15 residues pruned to eliminate duplicates V: 25 19.401 2.106 0.282 0.797 0.875 0.625 CA 1.292 25 residues pruned to eliminate duplicates W: 20 12.130 1.847 0.372 0.766 0.842 0.579 CA 1.030 19 residues pruned to eliminate duplicates X: 15 13.943 2.147 0.212 0.825 0.929 0.500 CA 1.164 15 residues pruned to eliminate duplicates Y: 25 23.099 2.064 0.341 0.864 0.958 0.750 CA 1.304 25 residues pruned to eliminate duplicates 6 1.998 1.330 0.479 0.434 0.600 0.400 N 0.810 ? Z: 24 14.903 2.233 0.056 0.452 0.913 0.652 CA 1.516 24 residues pruned to eliminate duplicates Z: 16 18.850 2.185 0.447 0.521 0.933 0.400 CA 1.616 16 residues pruned to eliminate duplicates Z: 9 3.525 1.911 0.237 0.429 0.500 0.500 N 1.135 9 residues pruned to eliminate duplicates Z: 7 9.137 1.925 0.427 0.815 1.000 0.833 CA 1.033 7 residues pruned to eliminate duplicates Z: 21 12.045 2.200 0.108 0.438 0.800 0.550 CA 1.473 21 residues pruned to eliminate duplicates Z: 24 12.324 2.143 0.093 0.429 0.783 0.652 CA 1.508 24 residues pruned to eliminate duplicates Z: 24 12.747 2.158 0.058 0.423 0.870 0.609 CA 1.451 24 residues pruned to eliminate duplicates Z: 20 15.382 2.153 0.125 0.540 0.895 0.684 CB 1.566 20 residues pruned to eliminate duplicates Z: 26 13.481 2.221 0.023 0.429 0.840 0.560 CA 1.521 27 residues pruned to eliminate duplicates Z: 8 8.885 1.863 0.573 0.835 0.714 0.571 CA 1.202 Z: 9 10.609 1.895 0.383 0.844 0.875 0.875 CA 1.217 8 residues pruned to eliminate duplicates Z: 10 8.064 2.086 0.085 0.753 0.889 0.778 CB 1.066 10 residues pruned to eliminate duplicates Z: 8 7.663 2.151 0.242 0.877 0.857 0.857 CB 0.918 8 residues pruned to eliminate duplicates Z: 10 7.745 1.840 0.293 0.828 0.889 0.778 CB 0.918 10 residues pruned to eliminate duplicates Z: 15 15.935 2.261 0.274 0.515 0.929 0.429 N 1.569 15 residues pruned to eliminate duplicates Z: 8 8.562 2.026 0.265 0.803 0.857 0.857 CB 1.131 8 residues pruned to eliminate duplicates Z: 8 9.717 2.122 0.407 0.785 0.714 0.571 CA 1.340 9 residues pruned to eliminate duplicates Z: 26 12.348 2.121 0.117 0.354 0.840 0.520 CA 1.452 25 residues pruned to eliminate duplicates Z: 13 15.938 2.285 0.175 0.445 1.000 0.500 N 1.813 8 residues pruned to eliminate duplicates Z: 10 11.776 1.926 0.327 0.789 0.889 0.556 CA 1.340 9 residues pruned to eliminate duplicates Z: 24 23.325 2.114 0.394 0.849 0.913 0.696 CA 1.339 24 residues pruned to eliminate duplicates Z: 14 12.775 2.235 0.227 0.564 0.846 0.615 CA 1.435 14 residues pruned to eliminate duplicates Z: 9 4.212 1.674 -0.052 0.390 0.750 0.625 CA 1.405 4 residues pruned to eliminate duplicates Z: 7 7.796 1.720 0.763 0.771 0.833 0.667 CB 0.991 7 residues pruned to eliminate duplicates Z: 19 12.600 2.147 0.061 0.458 0.889 0.667 CA 1.531 19 residues pruned to eliminate duplicates Z: 10 7.262 2.191 0.255 0.795 0.889 0.333 CB 0.765 10 residues pruned to eliminate duplicates Z: 6 4.994 1.839 0.182 0.531 0.800 0.600 CB 1.246 6 residues pruned to eliminate duplicates Z: 6 3.332 1.354 -0.039 0.852 1.000 0.800 CA 0.847 6 residues pruned to eliminate duplicates Z: 6 7.666 1.956 0.148 0.851 1.000 1.000 CB 1.130 6 residues pruned to eliminate duplicates Z: 13 8.291 1.993 0.070 0.383 0.917 0.667 N 1.386 13 residues pruned to eliminate duplicates 6 1.923 1.493 0.283 0.296 1.000 0.600 CB 0.564 ? Z: 15 6.902 1.680 -0.031 0.557 0.929 0.714 CB 1.154 Z: 15 10.137 2.216 0.196 0.453 0.786 0.571 CA 1.365 13 residues pruned to eliminate duplicates Z: 25 20.748 2.096 0.367 0.835 0.917 0.667 CA 1.208 25 residues pruned to eliminate duplicates Z: 18 14.673 1.984 0.439 0.476 0.882 0.412 CA 1.447 18 residues pruned to eliminate duplicates Z: 15 11.899 2.206 0.240 0.815 0.857 0.571 CA 1.031 15 residues pruned to eliminate duplicates Z: 22 11.229 2.195 -0.115 0.432 0.857 0.476 CA 1.579 22 residues pruned to eliminate duplicates Z: 14 12.977 2.170 0.323 0.816 0.769 0.538 CB 1.238 14 residues pruned to eliminate duplicates Z: 20 11.690 1.957 0.289 0.381 0.895 0.368 CA 1.349 20 residues pruned to eliminate duplicates Z: 7 4.109 1.763 0.203 0.677 0.833 0.833 N 0.807 Z: 6 5.937 2.208 0.063 0.793 0.600 0.600 CA 1.459 6 residues pruned to eliminate duplicates Z: 34 18.429 2.161 0.213 0.556 0.848 0.606 CA 1.367 34 residues pruned to eliminate duplicates Z: 6 2.843 1.457 -0.028 0.625 1.000 0.400 N 0.798 6 residues pruned to eliminate duplicates Z: 9 4.406 2.124 0.114 0.213 0.625 0.500 CA 1.477 9 residues pruned to eliminate duplicates 7 1.878 2.071 -0.315 0.134 0.667 0.333 N 1.277 ? Z: 9 5.687 1.972 -0.041 0.752 0.750 0.625 CA 1.132 9 residues pruned to eliminate duplicates Z: 23 8.561 2.030 0.178 0.304 0.727 0.409 CA 1.305 23 residues pruned to eliminate duplicates Z: 14 9.075 1.900 0.219 0.797 0.769 0.538 CA 1.089 14 residues pruned to eliminate duplicates Z: 20 19.564 2.122 0.507 0.809 0.895 0.632 CB 1.199 20 residues pruned to eliminate duplicates Z: 8 3.211 1.772 0.231 0.204 0.571 0.286 CA 1.384 8 residues pruned to eliminate duplicates Z: 9 12.033 1.996 0.423 0.622 1.000 0.375 CA 1.335 10 residues pruned to eliminate duplicates Z: 27 20.422 2.222 0.266 0.673 0.962 0.654 CB 1.262 27 residues pruned to eliminate duplicates Z: 19 16.466 2.091 0.576 0.730 0.778 0.389 CA 1.231 19 residues pruned to eliminate duplicates Z: 24 15.252 2.185 0.188 0.428 0.957 0.565 CA 1.380 26 residues pruned to eliminate duplicates Z: 7 9.116 1.693 0.422 0.680 1.000 0.833 CA 1.310 7 residues pruned to eliminate duplicates Z: 7 6.122 2.148 -0.162 0.374 1.000 0.333 CB 1.588 9 residues pruned to eliminate duplicates Z: 12 7.904 2.093 0.107 0.337 0.727 0.364 CB 1.690 12 residues pruned to eliminate duplicates Z: 7 2.849 1.429 0.380 0.252 0.667 0.500 O 1.177 Z: 7 4.544 1.658 0.360 0.639 1.000 0.833 N 0.722 7 residues pruned to eliminate duplicates Z: 11 5.498 1.677 -0.025 0.460 0.900 0.300 CA 1.231 11 residues pruned to eliminate duplicates Z: 8 3.600 1.824 -0.089 0.333 0.714 0.429 CB 1.376 8 residues pruned to eliminate duplicates Z: 9 7.564 1.870 0.025 0.675 0.875 0.625 CA 1.357 9 residues pruned to eliminate duplicates Z: 6 10.114 2.080 0.288 0.670 1.000 0.600 N 1.444 6 residues pruned to eliminate duplicates Z: 25 14.967 2.212 0.133 0.432 0.875 0.667 CA 1.495 25 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 19 19.798 2.230 0.446 0.430 0.944 0.389 CA 1.647 19 residues pruned to eliminate duplicates Z: 6 3.663 1.720 0.226 0.215 1.000 0.200 CA 1.087 6 residues pruned to eliminate duplicates Z: 19 21.432 2.241 0.459 0.435 1.000 0.444 N 1.652 19 residues pruned to eliminate duplicates Z: 6 5.916 1.958 0.524 0.422 0.800 0.800 CA 1.203 6 residues pruned to eliminate duplicates Z: 19 18.830 2.227 0.359 0.438 0.944 0.333 N 1.655 19 residues pruned to eliminate duplicates Z: 19 13.687 2.218 0.299 0.460 0.833 0.333 CA 1.399 19 residues pruned to eliminate duplicates Z: 19 16.607 2.130 0.402 0.407 0.889 0.333 N 1.626 19 residues pruned to eliminate duplicates Z: 8 11.060 1.949 0.728 0.695 0.714 0.429 N 1.454 8 residues pruned to eliminate duplicates Z: 20 17.563 2.184 0.366 0.422 0.947 0.368 N 1.547 20 residues pruned to eliminate duplicates Z: 19 17.800 2.200 0.405 0.454 0.889 0.333 N 1.600 19 residues pruned to eliminate duplicates Z: 20 16.092 2.107 0.448 0.409 0.895 0.368 N 1.487 20 residues pruned to eliminate duplicates Z: 19 17.261 2.228 0.427 0.454 0.889 0.278 N 1.509 19 residues pruned to eliminate duplicates Z: 14 12.093 2.214 0.284 0.604 0.692 0.462 CB 1.545 12 residues pruned to eliminate duplicates Z: 21 15.522 2.126 0.309 0.692 0.750 0.450 CA 1.394 21 residues pruned to eliminate duplicates Z: 12 7.532 2.033 0.492 0.171 0.818 0.455 CA 1.365 12 residues pruned to eliminate duplicates Z: 11 15.889 2.277 0.347 0.838 0.900 0.500 CA 1.360 14 residues pruned to eliminate duplicates Z: 18 12.399 2.073 0.190 0.763 0.765 0.529 CA 1.262 18 residues pruned to eliminate duplicates Z: 14 13.966 2.260 0.331 0.606 0.769 0.692 CA 1.513 14 residues pruned to eliminate duplicates Z: 23 14.121 2.123 0.199 0.611 0.773 0.455 CB 1.378 20 residues pruned to eliminate duplicates Z: 11 16.312 2.260 0.432 0.752 1.000 0.600 CA 1.272 11 residues pruned to eliminate duplicates Z: 22 16.963 2.171 0.391 0.595 0.762 0.381 CA 1.469 22 residues pruned to eliminate duplicates Z: 14 12.986 2.272 0.510 0.464 0.692 0.308 CB 1.573 14 residues pruned to eliminate duplicates Z: 20 15.654 2.268 0.274 0.663 0.737 0.421 CA 1.450 20 residues pruned to eliminate duplicates Z: 15 13.543 2.207 0.303 0.571 0.857 0.571 CA 1.371 15 residues pruned to eliminate duplicates Z: 21 13.763 2.171 0.203 0.612 0.850 0.550 CA 1.246 20 residues pruned to eliminate duplicates Z: 21 13.746 2.036 0.436 0.673 0.700 0.350 CA 1.282 21 residues pruned to eliminate duplicates Z: 22 20.713 2.151 0.575 0.640 0.810 0.524 N 1.446 23 residues pruned to eliminate duplicates Z: 12 13.937 2.167 0.867 0.802 0.909 0.455 CA 0.877 12 residues pruned to eliminate duplicates Z: 26 18.506 2.042 0.360 0.575 0.840 0.520 CA 1.476 26 residues pruned to eliminate duplicates Z: 6 4.704 1.902 0.160 0.440 0.800 0.400 N 1.268 6 residues pruned to eliminate duplicates Z: 23 17.442 2.141 0.307 0.613 0.773 0.455 CA 1.546 23 residues pruned to eliminate duplicates Z: 33 16.498 2.140 0.091 0.567 0.875 0.594 CA 1.338 33 residues pruned to eliminate duplicates Z: 24 14.274 2.033 0.223 0.499 0.913 0.565 CA 1.313 24 residues pruned to eliminate duplicates Z: 29 19.833 2.146 0.308 0.619 0.929 0.679 CA 1.284 29 residues pruned to eliminate duplicates Z: 24 17.842 2.122 0.187 0.517 0.913 0.522 CA 1.591 24 residues pruned to eliminate duplicates Z: 37 19.325 2.042 0.284 0.553 0.917 0.556 CA 1.273 37 residues pruned to eliminate duplicates Z: 35 24.007 2.171 0.245 0.699 0.912 0.618 CA 1.394 35 residues pruned to eliminate duplicates Z: 19 13.629 2.262 0.018 0.489 0.889 0.611 CA 1.586 19 residues pruned to eliminate duplicates Z: 30 21.803 2.134 0.313 0.621 0.862 0.621 CA 1.495 30 residues pruned to eliminate duplicates Z: 21 14.724 2.194 0.205 0.546 0.850 0.600 CA 1.401 21 residues pruned to eliminate duplicates Z: 18 18.542 2.251 0.306 0.602 0.941 0.647 CA 1.475 18 residues pruned to eliminate duplicates Z: 28 19.498 2.216 0.279 0.581 0.889 0.630 CA 1.378 28 residues pruned to eliminate duplicates Z: 23 15.291 2.259 0.169 0.455 0.864 0.455 CA 1.498 23 residues pruned to eliminate duplicates Z: 27 17.253 2.282 0.202 0.637 0.846 0.577 CA 1.282 27 residues pruned to eliminate duplicates Z: 39 24.493 2.250 0.231 0.623 0.895 0.579 CA 1.427 39 residues pruned to eliminate duplicates Z: 27 16.280 2.117 0.188 0.626 0.923 0.538 CA 1.221 27 residues pruned to eliminate duplicates Z: 44 21.061 2.091 0.271 0.545 0.930 0.581 CA 1.243 44 residues pruned to eliminate duplicates Z: 22 11.403 2.092 0.394 0.444 0.714 0.619 CA 1.266 22 residues pruned to eliminate duplicates Z: 27 18.294 2.252 0.224 0.609 0.923 0.692 CA 1.271 27 residues pruned to eliminate duplicates Z: 29 16.603 2.107 0.332 0.613 0.857 0.536 CA 1.172 29 residues pruned to eliminate duplicates Z: 17 14.434 2.249 0.402 0.739 0.938 0.688 CA 0.985 17 residues pruned to eliminate duplicates Z: 30 19.526 2.231 0.263 0.600 0.862 0.552 CA 1.356 30 residues pruned to eliminate duplicates Z: 31 16.596 2.193 0.325 0.563 0.867 0.600 CA 1.132 31 residues pruned to eliminate duplicates Z: 20 16.912 2.230 0.534 0.677 0.842 0.263 CB 1.144 20 residues pruned to eliminate duplicates Z: 29 22.103 2.179 0.248 0.686 0.929 0.500 CB 1.396 29 residues pruned to eliminate duplicates Z: 9 7.541 2.201 0.382 0.656 0.750 0.500 CA 1.011 9 residues pruned to eliminate duplicates Z: 37 25.412 2.182 0.358 0.673 0.917 0.556 CA 1.330 37 residues pruned to eliminate duplicates Z: 32 19.137 2.166 0.291 0.578 0.839 0.484 CA 1.359 32 residues pruned to eliminate duplicates Z: 30 21.375 2.082 0.503 0.707 0.862 0.448 CA 1.218 30 residues pruned to eliminate duplicates Z: 36 23.093 2.192 0.411 0.641 0.800 0.429 CA 1.382 36 residues pruned to eliminate duplicates Z: 19 21.676 2.121 0.745 0.768 0.833 0.556 CA 1.306 23 residues pruned to eliminate duplicates Z: 24 28.860 2.190 0.675 0.857 0.913 0.391 CB 1.324 27 residues pruned to eliminate duplicates Z: 19 21.368 1.986 0.807 0.833 0.889 0.611 CB 1.185 18 residues pruned to eliminate duplicates Z: 7 7.777 1.907 0.243 0.851 1.000 1.000 CA 0.991 7 residues pruned to eliminate duplicates Z: 27 27.866 2.212 0.541 0.764 0.885 0.462 CA 1.433 27 residues pruned to eliminate duplicates Z: 23 26.710 2.143 0.605 0.805 0.909 0.455 CA 1.396 23 residues pruned to eliminate duplicates Z: 38 20.059 2.145 0.274 0.541 0.838 0.595 CA 1.383 38 residues pruned to eliminate duplicates Z: 19 16.054 2.045 0.585 0.632 0.778 0.500 CA 1.326 19 residues pruned to eliminate duplicates Z: 24 11.549 2.141 0.104 0.375 0.826 0.522 CA 1.409 24 residues pruned to eliminate duplicates Z: 7 3.661 1.632 0.099 0.430 0.833 0.500 CA 1.075 7 residues pruned to eliminate duplicates Z: 26 15.737 2.197 0.083 0.417 0.920 0.480 CA 1.568 24 residues pruned to eliminate duplicates Z: 6 4.933 2.099 -0.216 0.440 1.000 0.400 CA 1.426 6 residues pruned to eliminate duplicates Z: 28 16.650 2.134 0.108 0.440 0.926 0.593 CB 1.558 27 residues pruned to eliminate duplicates Z: 6 6.023 2.122 0.504 0.253 0.800 0.600 CB 1.401 Z: 6 5.174 2.031 0.025 0.385 1.000 0.600 CA 1.255 6 residues pruned to eliminate duplicates Z: 24 14.879 2.208 0.106 0.443 0.913 0.565 CA 1.475 24 residues pruned to eliminate duplicates Z: 25 14.002 2.221 0.136 0.384 0.875 0.417 CA 1.464 25 residues pruned to eliminate duplicates Z: 24 14.555 2.186 0.188 0.435 0.783 0.565 CA 1.597 24 residues pruned to eliminate duplicates Z: 16 15.989 2.285 0.067 0.609 1.000 0.733 CA 1.526 16 residues pruned to eliminate duplicates Z: 10 6.953 1.874 0.189 0.720 0.778 0.556 CA 1.096 10 residues pruned to eliminate duplicates Z: 16 13.453 2.182 0.228 0.402 0.867 0.533 CA 1.659 18 residues pruned to eliminate duplicates Z: 10 11.182 1.884 0.464 0.800 1.000 0.667 CA 1.040 10 residues pruned to eliminate duplicates Z: 15 15.348 2.315 0.145 0.453 0.929 0.357 CA 1.749 14 residues pruned to eliminate duplicates Z: 9 7.235 1.860 0.050 0.816 0.875 0.750 CA 1.137 9 residues pruned to eliminate duplicates Z: 17 12.318 2.126 0.268 0.392 0.812 0.438 CA 1.575 17 residues pruned to eliminate duplicates Z: 15 15.696 2.297 0.304 0.379 0.929 0.357 CA 1.716 15 residues pruned to eliminate duplicates Z: 8 11.686 1.795 0.608 0.461 1.000 0.571 C 1.592 9 residues pruned to eliminate duplicates Z: 7 4.734 1.768 0.154 0.330 0.833 0.333 N 1.371 7 residues pruned to eliminate duplicates Z: 8 4.846 1.892 -0.139 0.270 1.000 0.286 C 1.461 6 residues pruned to eliminate duplicates Z: 7 3.164 2.108 -0.203 0.389 0.833 0.333 CB 1.037 7 residues pruned to eliminate duplicates Z: 16 14.623 2.226 0.335 0.457 0.800 0.200 CB 1.661 15 residues pruned to eliminate duplicates 118 residues left after pruning, divided into chains as follows: A: 18 B: 21 C: 38 D: 28 E: 13 CC for partial structure against native data = 10.48 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.649, Connect. = 0.724 for dens.mod. cycle 1 = 0.300, Contrast = 0.691, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.782, Connect. = 0.760 for dens.mod. cycle 3 = 0.300, Contrast = 0.794, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.798, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.799, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.799, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.797, Connect. = 0.771 for dens.mod. cycle 8 = 0.300, Contrast = 0.795, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.792, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1570 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 177 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 14.671 2.162 0.436 0.797 0.812 0.625 CA 1.121 B: 6 7.877 2.045 0.081 0.822 1.000 0.600 CB 1.205 C: 21 22.519 2.161 0.571 0.881 0.900 0.600 CA 1.194 2 residues pruned to eliminate duplicates D: 12 10.485 2.153 0.322 0.731 0.727 0.455 CB 1.240 11 residues pruned to eliminate duplicates E: 20 20.423 2.116 0.451 0.847 0.947 0.684 CA 1.196 20 residues pruned to eliminate duplicates F: 18 11.887 2.046 0.069 0.484 0.941 0.529 CA 1.423 G: 32 18.896 2.095 0.326 0.551 0.871 0.419 CA 1.334 18 residues pruned to eliminate duplicates H: 24 20.683 2.139 0.391 0.847 0.870 0.652 CB 1.238 24 residues pruned to eliminate duplicates I: 27 14.726 2.235 0.046 0.388 0.923 0.538 CA 1.507 J: 6 6.198 2.153 -0.171 0.813 0.800 0.600 CA 1.479 6 residues pruned to eliminate duplicates K: 17 16.265 2.043 0.602 0.805 0.812 0.625 CA 1.172 16 residues pruned to eliminate duplicates L: 17 22.963 2.022 0.766 0.902 0.938 0.688 CA 1.223 18 residues pruned to eliminate duplicates M: 22 14.612 2.157 0.170 0.469 0.905 0.524 CA 1.441 22 residues pruned to eliminate duplicates N: 25 24.897 2.103 0.587 0.861 0.875 0.625 CA 1.279 25 residues pruned to eliminate duplicates O: 25 22.262 2.070 0.473 0.875 0.958 0.833 CA 1.132 25 residues pruned to eliminate duplicates P: 12 7.166 1.873 0.155 0.749 0.727 0.545 CA 1.099 12 residues pruned to eliminate duplicates Q: 15 18.393 1.996 0.575 0.860 1.000 0.929 CA 1.149 15 residues pruned to eliminate duplicates R: 13 11.467 2.171 0.329 0.862 0.833 0.500 CB 1.010 13 residues pruned to eliminate duplicates S: 9 10.973 2.070 0.014 0.774 1.000 0.625 CB 1.451 9 residues pruned to eliminate duplicates T: 21 15.286 2.080 0.384 0.411 0.850 0.450 CA 1.535 19 residues pruned to eliminate duplicates U: 7 13.066 1.805 0.668 0.773 1.000 0.667 CB 1.392 7 residues pruned to eliminate duplicates V: 24 12.906 2.159 0.062 0.406 0.826 0.609 CA 1.567 21 residues pruned to eliminate duplicates W: 28 13.569 2.078 0.044 0.402 0.926 0.519 CA 1.440 31 residues pruned to eliminate duplicates X: 23 15.468 1.953 0.228 0.821 0.909 0.773 CA 1.146 23 residues pruned to eliminate duplicates Y: 30 13.100 2.094 0.056 0.382 0.828 0.483 CA 1.508 30 residues pruned to eliminate duplicates Z: 22 23.585 2.165 0.616 0.851 0.905 0.619 CA 1.203 22 residues pruned to eliminate duplicates Z: 13 14.442 2.093 0.186 0.827 0.917 0.583 CA 1.381 12 residues pruned to eliminate duplicates Z: 25 22.097 2.100 0.555 0.872 0.917 0.625 CB 1.098 25 residues pruned to eliminate duplicates Z: 16 13.939 2.258 0.201 0.525 0.933 0.400 CA 1.388 16 residues pruned to eliminate duplicates Z: 8 6.347 1.831 0.107 0.492 1.000 0.571 C 1.193 Z: 9 6.940 1.902 0.135 0.803 0.875 0.750 CB 0.996 Z: 20 16.533 2.022 0.512 0.457 0.895 0.474 CA 1.449 18 residues pruned to eliminate duplicates Z: 14 7.341 1.985 0.085 0.282 0.769 0.462 CB 1.572 14 residues pruned to eliminate duplicates Z: 29 15.277 2.081 0.081 0.500 0.821 0.607 CB 1.563 27 residues pruned to eliminate duplicates Z: 9 10.664 2.023 0.137 0.861 1.000 0.875 CA 1.205 Z: 15 13.120 2.127 0.255 0.806 0.929 0.643 CB 1.083 15 residues pruned to eliminate duplicates Z: 21 18.662 2.264 0.128 0.545 0.950 0.600 CA 1.646 21 residues pruned to eliminate duplicates Z: 31 18.980 2.090 0.216 0.644 0.933 0.700 CA 1.277 49 residues pruned to eliminate duplicates Z: 28 15.386 2.176 0.030 0.431 0.889 0.519 CA 1.597 28 residues pruned to eliminate duplicates Z: 27 11.493 1.961 0.179 0.748 0.769 0.500 CA 1.016 27 residues pruned to eliminate duplicates Z: 18 14.519 2.216 0.427 0.444 0.882 0.471 CA 1.337 18 residues pruned to eliminate duplicates Z: 13 9.370 2.096 0.082 0.517 0.917 0.667 CA 1.279 13 residues pruned to eliminate duplicates Z: 9 8.082 1.839 0.072 0.814 0.875 0.750 CA 1.261 Z: 17 16.705 2.153 0.336 0.838 0.938 0.812 CA 1.157 17 residues pruned to eliminate duplicates Z: 12 17.918 2.082 0.573 0.804 0.909 0.545 CA 1.391 12 residues pruned to eliminate duplicates Z: 15 11.028 2.051 0.069 0.830 0.929 0.571 CA 1.089 15 residues pruned to eliminate duplicates Z: 10 7.700 1.964 0.016 0.804 0.889 0.778 CB 1.109 10 residues pruned to eliminate duplicates Z: 8 9.516 1.780 0.411 0.791 1.000 0.714 CA 1.109 8 residues pruned to eliminate duplicates Z: 18 14.843 2.051 0.337 0.475 0.941 0.647 CA 1.430 18 residues pruned to eliminate duplicates Z: 16 21.762 2.011 0.746 0.882 1.000 0.600 CA 1.158 16 residues pruned to eliminate duplicates Z: 7 3.201 1.715 -0.317 0.681 1.000 0.833 C 0.946 Z: 7 5.675 1.852 -0.214 0.853 1.000 1.000 C 1.175 7 residues pruned to eliminate duplicates Z: 8 10.217 2.036 0.244 0.827 0.857 0.714 CB 1.340 9 residues pruned to eliminate duplicates Z: 28 16.791 2.083 0.253 0.642 0.926 0.667 CA 1.171 28 residues pruned to eliminate duplicates Z: 6 3.289 1.658 0.239 0.385 0.600 0.400 CA 1.348 6 residues pruned to eliminate duplicates Z: 14 11.952 2.211 0.243 0.434 0.846 0.462 N 1.526 14 residues pruned to eliminate duplicates Z: 9 11.435 2.186 0.208 0.598 1.000 0.750 N 1.394 9 residues pruned to eliminate duplicates Z: 9 7.628 2.180 -0.056 0.602 0.875 0.250 N 1.360 9 residues pruned to eliminate duplicates Z: 13 18.448 2.051 0.520 0.832 0.917 0.583 N 1.399 13 residues pruned to eliminate duplicates Z: 12 8.116 2.071 0.170 0.764 0.727 0.455 CA 1.099 12 residues pruned to eliminate duplicates Z: 17 12.771 2.145 0.047 0.512 0.938 0.562 CA 1.499 17 residues pruned to eliminate duplicates Z: 16 10.757 2.081 0.243 0.734 0.867 0.533 CB 1.004 16 residues pruned to eliminate duplicates Z: 9 6.564 1.760 0.202 0.633 0.875 0.750 CA 1.106 9 residues pruned to eliminate duplicates Z: 6 2.804 1.284 0.135 0.523 0.800 0.600 CB 1.051 Z: 10 9.747 2.090 0.307 0.762 0.889 0.667 CA 1.060 10 residues pruned to eliminate duplicates Z: 10 9.974 2.170 0.376 0.498 0.778 0.444 N 1.435 10 residues pruned to eliminate duplicates Z: 10 5.787 1.815 0.050 0.330 0.889 0.333 CB 1.373 9 residues pruned to eliminate duplicates Z: 29 12.768 2.155 0.097 0.351 0.857 0.500 CA 1.400 29 residues pruned to eliminate duplicates Z: 11 7.864 1.823 0.107 0.527 0.900 0.400 CB 1.333 12 residues pruned to eliminate duplicates Z: 25 17.043 2.175 0.287 0.639 0.875 0.542 CA 1.247 25 residues pruned to eliminate duplicates Z: 6 4.005 1.784 -0.075 0.800 1.000 0.600 C 0.835 Z: 20 13.090 1.879 0.485 0.731 0.895 0.526 CA 0.977 20 residues pruned to eliminate duplicates Z: 6 5.056 1.936 0.558 0.251 0.800 0.400 CB 1.249 6 residues pruned to eliminate duplicates Z: 17 10.744 2.118 0.193 0.757 0.812 0.625 CA 1.042 17 residues pruned to eliminate duplicates Z: 6 3.176 1.626 0.489 0.464 0.800 0.800 CA 0.761 6 residues pruned to eliminate duplicates Z: 9 8.445 1.801 0.330 0.819 0.875 0.750 CA 1.080 7 residues pruned to eliminate duplicates Z: 26 22.780 2.037 0.510 0.837 0.960 0.680 CA 1.154 26 residues pruned to eliminate duplicates Z: 20 19.616 2.039 0.741 0.825 0.895 0.368 CA 1.069 20 residues pruned to eliminate duplicates Z: 24 21.833 2.047 0.485 0.854 0.870 0.696 CB 1.272 24 residues pruned to eliminate duplicates Z: 6 2.084 1.816 -0.390 0.449 0.800 0.600 C 1.109 Z: 13 7.449 1.789 0.344 0.385 0.833 0.333 CA 1.213 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.381 1.950 0.447 0.415 0.667 0.333 N 1.277 7 residues pruned to eliminate duplicates Z: 19 16.145 2.154 0.269 0.474 0.944 0.333 N 1.513 18 residues pruned to eliminate duplicates Z: 8 14.377 1.951 0.658 0.658 1.000 0.143 N 1.451 8 residues pruned to eliminate duplicates Z: 18 20.298 2.219 0.574 0.471 0.941 0.412 CA 1.543 22 residues pruned to eliminate duplicates Z: 8 12.631 1.977 0.912 0.641 0.714 0.571 N 1.550 8 residues pruned to eliminate duplicates Z: 19 14.399 2.163 0.326 0.427 0.833 0.444 N 1.532 19 residues pruned to eliminate duplicates Z: 20 18.113 2.198 0.431 0.437 0.895 0.474 CA 1.577 17 residues pruned to eliminate duplicates Z: 9 8.818 2.254 0.134 0.482 0.750 0.250 CB 1.657 9 residues pruned to eliminate duplicates Z: 20 17.256 2.125 0.401 0.428 0.947 0.368 N 1.513 20 residues pruned to eliminate duplicates Z: 19 18.964 2.216 0.407 0.440 0.944 0.389 CA 1.615 19 residues pruned to eliminate duplicates Z: 22 17.544 2.107 0.462 0.396 0.857 0.333 N 1.619 22 residues pruned to eliminate duplicates Z: 14 12.780 2.232 0.308 0.634 0.769 0.538 CA 1.391 12 residues pruned to eliminate duplicates Z: 11 15.138 2.145 0.282 0.860 1.000 0.700 CA 1.280 11 residues pruned to eliminate duplicates Z: 7 6.858 2.296 -0.011 0.429 0.833 0.667 N 1.593 7 residues pruned to eliminate duplicates Z: 21 15.559 2.108 0.373 0.605 0.850 0.450 CA 1.280 21 residues pruned to eliminate duplicates Z: 13 14.169 2.190 0.279 0.541 0.833 0.500 CA 1.684 13 residues pruned to eliminate duplicates Z: 14 14.680 2.211 0.481 0.601 0.846 0.462 CA 1.335 14 residues pruned to eliminate duplicates Z: 13 13.830 2.259 0.379 0.620 0.833 0.417 CA 1.373 14 residues pruned to eliminate duplicates Z: 11 18.391 2.265 0.492 0.746 1.000 0.400 CA 1.381 13 residues pruned to eliminate duplicates Z: 13 10.958 2.179 0.309 0.706 0.750 0.417 CA 1.226 13 residues pruned to eliminate duplicates Z: 16 12.343 2.101 0.417 0.677 0.733 0.400 CA 1.240 16 residues pruned to eliminate duplicates Z: 21 13.730 2.174 0.213 0.648 0.750 0.400 CA 1.353 21 residues pruned to eliminate duplicates Z: 21 16.587 2.137 0.321 0.627 0.850 0.450 CA 1.372 21 residues pruned to eliminate duplicates Z: 25 14.112 2.043 0.274 0.595 0.708 0.292 CA 1.427 21 residues pruned to eliminate duplicates Z: 15 15.801 2.141 0.581 0.796 0.857 0.571 CA 1.124 15 residues pruned to eliminate duplicates Z: 14 12.290 1.977 0.617 0.683 0.769 0.462 CA 1.172 14 residues pruned to eliminate duplicates Z: 7 4.445 1.730 0.465 0.493 0.667 0.167 N 1.081 7 residues pruned to eliminate duplicates Z: 16 11.797 2.055 0.340 0.694 0.800 0.533 CA 1.159 16 residues pruned to eliminate duplicates Z: 22 11.680 2.098 0.344 0.585 0.714 0.524 CA 1.166 22 residues pruned to eliminate duplicates Z: 44 21.998 2.151 0.180 0.514 0.860 0.512 CA 1.515 45 residues pruned to eliminate duplicates 6 1.796 1.401 -0.259 0.420 1.000 0.400 N 0.841 ? Z: 6 5.162 1.714 0.389 0.398 1.000 0.800 N 1.079 6 residues pruned to eliminate duplicates Z: 27 17.409 2.211 0.352 0.632 0.962 0.538 CA 1.049 27 residues pruned to eliminate duplicates Z: 35 19.346 2.076 0.455 0.553 0.882 0.647 CA 1.183 35 residues pruned to eliminate duplicates Z: 39 25.222 2.148 0.391 0.653 0.895 0.632 CA 1.327 39 residues pruned to eliminate duplicates Z: 51 18.077 2.022 0.312 0.433 0.800 0.500 CA 1.292 51 residues pruned to eliminate duplicates Z: 32 18.186 2.119 0.310 0.554 0.903 0.613 CA 1.236 32 residues pruned to eliminate duplicates Z: 30 19.256 2.184 0.219 0.592 0.931 0.690 CA 1.320 30 residues pruned to eliminate duplicates Z: 18 14.781 2.113 0.518 0.683 0.941 0.529 CA 1.004 18 residues pruned to eliminate duplicates Z: 39 27.838 2.197 0.461 0.637 0.895 0.579 CA 1.382 39 residues pruned to eliminate duplicates Z: 16 12.476 2.180 0.329 0.705 0.867 0.600 CA 1.065 16 residues pruned to eliminate duplicates Z: 17 12.017 2.229 0.191 0.527 0.875 0.625 CA 1.259 17 residues pruned to eliminate duplicates Z: 28 20.470 2.136 0.450 0.625 0.926 0.519 CA 1.221 28 residues pruned to eliminate duplicates Z: 39 18.474 2.094 0.257 0.552 0.868 0.632 CA 1.247 39 residues pruned to eliminate duplicates Z: 36 18.487 2.086 0.355 0.523 0.886 0.629 CA 1.220 36 residues pruned to eliminate duplicates Z: 28 15.415 1.918 0.736 0.606 0.852 0.481 CA 0.946 28 residues pruned to eliminate duplicates Z: 28 24.068 2.211 0.382 0.748 0.889 0.556 CA 1.367 28 residues pruned to eliminate duplicates Z: 31 19.338 2.056 0.306 0.654 0.900 0.633 CA 1.266 31 residues pruned to eliminate duplicates Z: 30 18.836 2.187 0.250 0.593 0.862 0.483 CA 1.358 30 residues pruned to eliminate duplicates Z: 32 17.720 2.127 0.428 0.558 0.806 0.452 CA 1.229 32 residues pruned to eliminate duplicates Z: 15 13.408 2.093 0.469 0.704 0.857 0.571 CA 1.129 15 residues pruned to eliminate duplicates Z: 36 25.391 2.185 0.381 0.619 0.857 0.514 CA 1.483 35 residues pruned to eliminate duplicates Z: 19 23.335 2.032 0.974 0.833 0.944 0.722 CA 1.089 19 residues pruned to eliminate duplicates Z: 28 23.724 2.149 0.473 0.772 0.889 0.556 CA 1.275 28 residues pruned to eliminate duplicates Z: 28 22.009 2.111 0.423 0.781 0.926 0.593 CA 1.189 28 residues pruned to eliminate duplicates Z: 16 21.269 2.081 0.698 0.857 0.933 0.600 CA 1.226 16 residues pruned to eliminate duplicates Z: 28 29.011 2.192 0.625 0.776 0.926 0.556 CA 1.327 27 residues pruned to eliminate duplicates Z: 15 16.567 1.966 0.523 0.795 0.929 0.714 CA 1.229 15 residues pruned to eliminate duplicates Z: 40 25.925 2.136 0.508 0.647 0.795 0.513 CA 1.414 40 residues pruned to eliminate duplicates Z: 36 24.267 2.167 0.338 0.569 0.886 0.514 CA 1.493 36 residues pruned to eliminate duplicates Z: 29 15.342 2.208 0.030 0.357 0.893 0.500 CA 1.665 29 residues pruned to eliminate duplicates Z: 29 15.802 2.195 0.030 0.443 0.857 0.536 CA 1.633 29 residues pruned to eliminate duplicates Z: 28 14.302 2.166 0.039 0.408 0.926 0.593 CA 1.454 28 residues pruned to eliminate duplicates Z: 12 7.310 2.204 -0.006 0.232 0.909 0.455 CA 1.512 12 residues pruned to eliminate duplicates Z: 12 6.746 2.176 0.074 0.231 0.818 0.545 CA 1.455 12 residues pruned to eliminate duplicates Z: 28 15.708 2.187 0.099 0.433 0.889 0.556 CA 1.516 28 residues pruned to eliminate duplicates Z: 27 14.832 2.267 0.079 0.381 0.885 0.462 CA 1.526 27 residues pruned to eliminate duplicates Z: 14 7.949 2.021 0.223 0.306 0.846 0.462 CA 1.307 14 residues pruned to eliminate duplicates Z: 7 5.571 1.923 -0.149 0.522 1.000 0.333 CA 1.360 7 residues pruned to eliminate duplicates Z: 20 13.128 2.179 0.075 0.473 0.842 0.632 CA 1.569 19 residues pruned to eliminate duplicates Z: 7 9.740 2.093 0.283 0.511 1.000 0.833 CA 1.465 9 residues pruned to eliminate duplicates Z: 6 4.265 1.890 0.056 0.551 0.800 0.600 CB 1.138 6 residues pruned to eliminate duplicates Z: 29 16.224 2.169 0.156 0.386 0.893 0.429 CA 1.546 29 residues pruned to eliminate duplicates Z: 29 17.152 2.172 0.187 0.400 0.929 0.536 CA 1.503 29 residues pruned to eliminate duplicates Z: 7 9.981 2.158 0.358 0.621 0.833 0.333 CA 1.488 6 residues pruned to eliminate duplicates Z: 8 10.878 1.974 0.452 0.792 0.857 0.429 CA 1.295 9 residues pruned to eliminate duplicates Z: 11 11.341 1.675 0.565 0.827 0.900 0.600 N 1.146 10 residues pruned to eliminate duplicates Z: 8 7.071 2.024 0.459 0.705 0.571 0.286 N 1.314 8 residues pruned to eliminate duplicates Z: 14 13.845 2.299 0.307 0.393 0.846 0.231 CB 1.691 14 residues pruned to eliminate duplicates Z: 7 7.442 1.932 0.077 0.509 1.000 0.667 CA 1.447 7 residues pruned to eliminate duplicates Z: 15 10.349 2.184 0.396 0.353 0.714 0.214 CB 1.489 15 residues pruned to eliminate duplicates Z: 15 13.554 2.234 0.270 0.450 0.786 0.357 CB 1.711 15 residues pruned to eliminate duplicates Z: 14 16.680 2.169 0.433 0.437 1.000 0.615 CA 1.589 14 residues pruned to eliminate duplicates Z: 14 8.241 2.279 0.004 0.378 0.692 0.231 CA 1.644 14 residues pruned to eliminate duplicates Z: 10 4.031 1.767 0.300 0.229 0.778 0.111 CB 1.032 8 residues pruned to eliminate duplicates 121 residues left after pruning, divided into chains as follows: A: 19 B: 21 C: 39 D: 29 E: 13 CC for partial structure against native data = 11.42 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.647, Connect. = 0.725 for dens.mod. cycle 1 = 0.300, Contrast = 0.687, Connect. = 0.732 for dens.mod. cycle 2 = 0.300, Contrast = 0.782, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.794, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.798, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.799, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.799, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.798, Connect. = 0.771 for dens.mod. cycle 8 = 0.300, Contrast = 0.796, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.794, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1579 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 181 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 11.520 2.179 0.169 0.744 0.909 0.455 CB 1.206 B: 12 11.033 2.230 0.257 0.715 0.727 0.455 CA 1.343 12 residues pruned to eliminate duplicates C: 17 19.381 2.145 0.578 0.862 1.000 0.750 CA 1.051 D: 19 26.705 2.175 0.924 0.882 0.944 0.500 CA 1.153 12 residues pruned to eliminate duplicates E: 9 7.833 1.849 0.223 0.845 1.000 0.750 CB 0.911 9 residues pruned to eliminate duplicates F: 10 3.640 2.093 -0.068 0.780 0.556 0.444 CB 0.875 10 residues pruned to eliminate duplicates G: 17 16.583 2.185 0.300 0.779 0.938 0.625 CA 1.218 11 residues pruned to eliminate duplicates H: 21 16.487 2.116 0.448 0.407 0.900 0.400 CA 1.475 I: 23 25.459 2.195 0.709 0.870 0.864 0.455 CA 1.223 22 residues pruned to eliminate duplicates J: 9 12.726 1.907 0.457 0.743 1.000 0.625 CB 1.303 9 residues pruned to eliminate duplicates K: 24 22.014 2.118 0.545 0.879 0.957 0.696 CA 1.063 24 residues pruned to eliminate duplicates L: 14 12.932 2.296 -0.118 0.610 1.000 0.846 CA 1.594 M: 10 21.694 2.185 0.528 0.831 1.000 0.778 CA 1.628 10 residues pruned to eliminate duplicates N: 19 15.152 2.207 0.483 0.415 0.833 0.278 CA 1.431 20 residues pruned to eliminate duplicates O: 7 5.911 2.066 -0.153 0.849 0.833 0.833 CA 1.227 7 residues pruned to eliminate duplicates P: 18 15.686 2.058 0.832 0.868 0.765 0.412 CA 0.965 18 residues pruned to eliminate duplicates Q: 19 22.342 2.145 0.729 0.880 0.889 0.556 CA 1.157 19 residues pruned to eliminate duplicates R: 27 14.555 2.229 -0.029 0.426 0.962 0.500 CA 1.481 14 residues pruned to eliminate duplicates S: 8 6.119 1.763 0.311 0.810 0.714 0.571 CB 1.070 T: 20 8.573 2.029 0.177 0.496 0.789 0.526 CA 1.047 9 residues pruned to eliminate duplicates U: 8 2.638 1.677 0.125 0.290 0.571 0.286 CB 1.171 V: 29 13.844 2.182 0.041 0.397 0.929 0.571 CA 1.383 28 residues pruned to eliminate duplicates W: 18 14.521 2.180 0.429 0.448 0.824 0.412 CA 1.448 18 residues pruned to eliminate duplicates X: 21 10.117 1.899 0.110 0.394 0.950 0.300 CA 1.264 21 residues pruned to eliminate duplicates Y: 6 10.415 1.779 0.812 0.614 1.000 0.600 N 1.297 6 residues pruned to eliminate duplicates Z: 6 2.947 1.869 -0.521 0.727 1.000 0.800 N 1.199 Z: 9 8.452 2.138 0.168 0.754 0.750 0.625 CA 1.273 9 residues pruned to eliminate duplicates Z: 9 9.162 1.696 0.485 0.812 0.875 0.625 N 1.120 8 residues pruned to eliminate duplicates Z: 6 2.882 1.772 0.204 0.211 0.800 0.200 N 1.062 6 residues pruned to eliminate duplicates Z: 19 10.903 2.099 0.312 0.397 0.722 0.278 CA 1.441 19 residues pruned to eliminate duplicates Z: 6 6.635 1.754 0.087 0.793 0.800 0.400 N 1.505 6 residues pruned to eliminate duplicates Z: 17 15.325 2.101 0.421 0.801 0.875 0.562 CA 1.127 17 residues pruned to eliminate duplicates Z: 16 16.810 2.156 0.357 0.560 1.000 0.533 CA 1.399 16 residues pruned to eliminate duplicates Z: 14 14.743 2.065 0.646 0.842 0.769 0.615 CA 1.166 14 residues pruned to eliminate duplicates Z: 6 8.960 2.033 0.150 0.679 1.000 0.400 N 1.453 6 residues pruned to eliminate duplicates Z: 24 21.048 2.118 0.391 0.865 0.870 0.565 CB 1.255 24 residues pruned to eliminate duplicates Z: 10 8.033 1.979 0.123 0.480 1.000 0.667 CB 1.230 10 residues pruned to eliminate duplicates Z: 9 11.268 2.287 0.036 0.767 1.000 0.375 CA 1.327 9 residues pruned to eliminate duplicates Z: 16 18.447 2.083 1.032 0.872 0.867 0.600 CA 0.946 16 residues pruned to eliminate duplicates Z: 29 15.969 2.216 0.012 0.441 0.929 0.607 CA 1.541 28 residues pruned to eliminate duplicates Z: 18 14.178 2.140 0.482 0.448 0.882 0.353 CA 1.297 16 residues pruned to eliminate duplicates Z: 13 11.313 2.055 0.184 0.858 1.000 0.917 CB 0.988 13 residues pruned to eliminate duplicates Z: 11 8.814 1.994 0.280 0.622 0.800 0.700 CA 1.217 Z: 14 15.099 1.952 0.940 0.878 0.846 0.538 CA 0.948 14 residues pruned to eliminate duplicates Z: 6 4.544 1.870 0.006 0.541 0.800 0.800 CA 1.298 Z: 11 6.534 1.843 0.266 0.411 0.900 0.400 CB 1.080 10 residues pruned to eliminate duplicates Z: 6 5.959 1.836 0.125 0.757 1.000 0.400 CA 1.027 6 residues pruned to eliminate duplicates Z: 11 8.569 1.832 0.422 0.805 0.700 0.500 CA 1.139 11 residues pruned to eliminate duplicates Z: 6 4.492 1.651 0.413 0.635 0.800 0.800 CB 0.948 Z: 20 14.366 2.180 0.188 0.489 1.000 0.632 CA 1.288 20 residues pruned to eliminate duplicates Z: 10 5.766 1.931 0.100 0.469 0.889 0.667 N 1.051 15 residues pruned to eliminate duplicates Z: 25 25.592 2.157 0.591 0.873 0.958 0.750 CA 1.157 25 residues pruned to eliminate duplicates Z: 9 5.186 1.671 0.748 0.653 0.875 0.625 CA 0.622 7 residues pruned to eliminate duplicates Z: 30 15.109 2.175 0.044 0.441 0.828 0.552 CA 1.587 30 residues pruned to eliminate duplicates Z: 17 12.319 1.928 0.569 0.849 0.875 0.625 CA 0.863 17 residues pruned to eliminate duplicates Z: 10 9.434 2.074 0.241 0.475 0.889 0.556 CA 1.409 11 residues pruned to eliminate duplicates Z: 7 6.740 2.075 -0.007 0.797 0.833 0.667 CA 1.236 7 residues pruned to eliminate duplicates Z: 16 12.158 1.890 0.420 0.855 1.000 0.800 CA 0.863 16 residues pruned to eliminate duplicates Z: 10 7.633 2.088 0.517 0.318 0.778 0.333 CA 1.263 10 residues pruned to eliminate duplicates Z: 9 6.278 1.700 0.527 0.744 0.875 0.375 N 0.785 9 residues pruned to eliminate duplicates Z: 21 14.082 2.067 0.481 0.414 0.800 0.450 CA 1.407 20 residues pruned to eliminate duplicates Z: 15 7.095 2.033 0.042 0.287 0.857 0.500 CA 1.327 15 residues pruned to eliminate duplicates Z: 9 10.712 2.034 -0.055 0.795 1.000 0.750 CA 1.522 9 residues pruned to eliminate duplicates Z: 17 13.373 2.105 0.202 0.864 0.938 0.500 CA 1.033 17 residues pruned to eliminate duplicates Z: 9 7.022 2.203 0.118 0.791 0.875 0.375 CB 0.892 9 residues pruned to eliminate duplicates Z: 6 2.702 1.360 0.369 0.295 1.000 0.600 CB 0.816 Z: 12 15.882 1.968 0.607 0.815 0.909 0.727 CA 1.266 13 residues pruned to eliminate duplicates Z: 13 7.926 1.832 0.415 0.516 0.833 0.333 CA 1.043 7 residues pruned to eliminate duplicates Z: 9 11.250 1.871 0.404 0.696 1.000 0.625 N 1.266 9 residues pruned to eliminate duplicates Z: 7 4.345 1.972 0.229 0.399 0.667 0.167 CA 1.221 7 residues pruned to eliminate duplicates Z: 19 18.130 2.030 0.761 0.817 0.833 0.444 CA 1.089 19 residues pruned to eliminate duplicates Z: 6 7.459 1.928 0.204 0.619 1.000 0.600 CA 1.285 6 residues pruned to eliminate duplicates Z: 17 11.248 1.821 0.205 0.545 0.938 0.500 CA 1.308 26 residues pruned to eliminate duplicates Z: 14 11.949 2.045 0.374 0.476 0.923 0.308 CB 1.309 14 residues pruned to eliminate duplicates Z: 7 7.767 1.892 0.620 0.570 0.833 0.833 N 1.160 7 residues pruned to eliminate duplicates Z: 21 18.315 2.110 0.553 0.867 0.850 0.650 CA 1.076 21 residues pruned to eliminate duplicates Z: 8 8.427 2.047 0.132 0.876 1.000 0.857 CB 0.999 8 residues pruned to eliminate duplicates Z: 9 5.803 1.892 0.197 0.481 0.875 0.500 CB 1.056 9 residues pruned to eliminate duplicates Z: 14 14.503 2.150 0.164 0.617 1.000 0.692 CA 1.440 14 residues pruned to eliminate duplicates Z: 9 6.006 2.155 -0.200 0.470 1.000 0.625 N 1.270 9 residues pruned to eliminate duplicates Z: 21 18.191 2.041 0.483 0.559 0.900 0.450 CA 1.411 21 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.005 1.724 0.698 0.353 0.800 0.000 CA 1.121 Z: 7 4.843 1.454 0.772 0.534 1.000 0.833 CA 0.742 7 residues pruned to eliminate duplicates Z: 21 15.818 2.147 0.486 0.389 0.850 0.400 CA 1.468 21 residues pruned to eliminate duplicates Z: 20 17.753 2.136 0.566 0.440 0.895 0.421 N 1.448 27 residues pruned to eliminate duplicates Z: 10 11.932 1.781 0.649 0.617 0.889 0.444 CA 1.365 10 residues pruned to eliminate duplicates Z: 19 16.691 2.211 0.418 0.427 1.000 0.444 CA 1.355 19 residues pruned to eliminate duplicates Z: 6 12.291 1.955 1.049 0.740 0.800 0.400 N 1.384 6 residues pruned to eliminate duplicates Z: 20 19.201 2.214 0.509 0.429 0.895 0.421 CA 1.587 20 residues pruned to eliminate duplicates Z: 21 11.492 2.057 0.498 0.424 0.700 0.400 CA 1.289 21 residues pruned to eliminate duplicates Z: 22 18.499 2.122 0.414 0.381 1.000 0.429 CA 1.527 22 residues pruned to eliminate duplicates Z: 21 16.650 2.175 0.531 0.416 0.850 0.350 CA 1.437 21 residues pruned to eliminate duplicates Z: 20 18.228 2.194 0.500 0.409 0.895 0.368 N 1.562 20 residues pruned to eliminate duplicates Z: 19 16.920 2.202 0.479 0.467 0.833 0.389 CA 1.521 19 residues pruned to eliminate duplicates Z: 19 17.826 2.223 0.629 0.435 0.889 0.278 CA 1.396 21 residues pruned to eliminate duplicates Z: 14 16.319 2.246 0.230 0.653 0.923 0.462 CB 1.539 11 residues pruned to eliminate duplicates Z: 14 10.947 2.220 0.007 0.622 0.923 0.538 CA 1.311 14 residues pruned to eliminate duplicates Z: 11 13.966 2.268 0.191 0.787 0.900 0.700 CA 1.412 11 residues pruned to eliminate duplicates Z: 14 13.352 2.223 0.264 0.583 0.846 0.385 CA 1.439 14 residues pruned to eliminate duplicates Z: 10 10.996 2.213 0.101 0.808 1.000 0.444 CA 1.150 10 residues pruned to eliminate duplicates Z: 13 13.923 2.267 0.281 0.542 0.833 0.417 CB 1.594 13 residues pruned to eliminate duplicates Z: 9 12.226 2.321 0.300 0.657 0.750 0.500 CA 1.651 9 residues pruned to eliminate duplicates Z: 15 13.400 2.223 0.341 0.567 0.929 0.643 CA 1.213 15 residues pruned to eliminate duplicates Z: 14 12.381 2.233 0.198 0.602 0.846 0.538 CA 1.376 14 residues pruned to eliminate duplicates Z: 17 14.010 2.093 0.460 0.487 0.812 0.500 CA 1.430 17 residues pruned to eliminate duplicates Z: 14 15.024 2.292 0.299 0.599 0.923 0.538 CA 1.380 14 residues pruned to eliminate duplicates Z: 16 14.665 2.263 0.286 0.649 0.867 0.333 CA 1.306 16 residues pruned to eliminate duplicates Z: 16 9.312 2.098 0.108 0.779 0.800 0.333 CA 1.011 16 residues pruned to eliminate duplicates Z: 22 13.684 2.169 0.032 0.632 0.810 0.476 CA 1.457 22 residues pruned to eliminate duplicates Z: 19 15.268 2.172 0.235 0.748 0.833 0.500 CA 1.289 20 residues pruned to eliminate duplicates Z: 19 18.337 2.170 0.425 0.761 0.833 0.500 CB 1.330 19 residues pruned to eliminate duplicates Z: 22 15.785 2.099 0.387 0.659 0.905 0.714 CA 1.128 22 residues pruned to eliminate duplicates Z: 7 5.002 2.030 -0.023 0.352 0.833 0.500 N 1.451 7 residues pruned to eliminate duplicates Z: 33 15.660 2.069 0.187 0.488 0.875 0.594 CA 1.303 33 residues pruned to eliminate duplicates Z: 24 11.584 2.134 0.113 0.457 0.870 0.609 CA 1.222 24 residues pruned to eliminate duplicates Z: 13 7.656 2.046 0.092 0.379 0.833 0.417 CA 1.351 13 residues pruned to eliminate duplicates Z: 24 15.770 2.217 0.222 0.592 0.870 0.652 CA 1.279 24 residues pruned to eliminate duplicates Z: 48 20.556 2.111 0.289 0.592 0.851 0.596 CA 1.186 50 residues pruned to eliminate duplicates Z: 10 6.203 2.316 -0.063 0.672 0.778 0.556 CA 1.046 10 residues pruned to eliminate duplicates Z: 19 13.211 2.209 0.248 0.476 0.778 0.500 CA 1.488 19 residues pruned to eliminate duplicates Z: 9 4.041 1.849 0.282 0.461 0.750 0.625 CB 0.837 9 residues pruned to eliminate duplicates Z: 27 14.415 2.127 0.187 0.532 0.808 0.538 CA 1.343 27 residues pruned to eliminate duplicates Z: 10 11.601 2.372 0.379 0.630 0.889 0.889 CB 1.177 10 residues pruned to eliminate duplicates Z: 55 28.009 2.124 0.421 0.633 0.852 0.648 CA 1.309 55 residues pruned to eliminate duplicates Z: 22 12.547 2.223 0.269 0.481 0.762 0.571 CA 1.299 22 residues pruned to eliminate duplicates Z: 22 23.781 2.199 0.614 0.812 0.905 0.571 CA 1.232 21 residues pruned to eliminate duplicates Z: 24 20.540 2.185 0.415 0.846 0.913 0.565 CA 1.127 24 residues pruned to eliminate duplicates Z: 39 27.784 2.193 0.446 0.688 0.895 0.579 CA 1.337 39 residues pruned to eliminate duplicates Z: 22 26.839 2.178 0.754 0.824 1.000 0.714 CA 1.158 22 residues pruned to eliminate duplicates Z: 24 21.336 2.195 0.620 0.711 0.870 0.522 CA 1.188 24 residues pruned to eliminate duplicates Z: 14 12.719 2.162 0.657 0.757 0.923 0.385 CA 0.848 14 residues pruned to eliminate duplicates Z: 41 21.722 2.029 0.396 0.593 0.825 0.450 CA 1.344 41 residues pruned to eliminate duplicates Z: 19 25.265 2.165 0.813 0.821 0.944 0.611 CA 1.215 19 residues pruned to eliminate duplicates Z: 19 23.843 2.164 0.828 0.855 0.889 0.500 CA 1.180 19 residues pruned to eliminate duplicates Z: 25 22.442 2.076 0.687 0.725 0.833 0.333 CA 1.281 25 residues pruned to eliminate duplicates Z: 24 27.829 2.161 0.799 0.728 0.870 0.565 CA 1.398 23 residues pruned to eliminate duplicates Z: 9 15.008 2.078 0.559 0.895 0.875 0.875 CA 1.342 9 residues pruned to eliminate duplicates Z: 20 19.019 2.029 0.633 0.638 0.842 0.474 CA 1.374 20 residues pruned to eliminate duplicates Z: 11 19.041 2.098 0.705 0.750 1.000 0.800 CA 1.346 11 residues pruned to eliminate duplicates Z: 18 23.395 2.206 0.772 0.750 0.882 0.529 CA 1.315 18 residues pruned to eliminate duplicates Z: 23 30.846 2.218 0.731 0.794 0.955 0.500 CA 1.388 23 residues pruned to eliminate duplicates Z: 15 16.344 2.000 0.571 0.615 0.786 0.571 CB 1.587 15 residues pruned to eliminate duplicates Z: 12 10.959 1.929 0.296 0.694 0.909 0.636 CA 1.218 12 residues pruned to eliminate duplicates Z: 21 26.762 2.139 0.625 0.830 0.950 0.500 CA 1.362 21 residues pruned to eliminate duplicates Z: 13 6.349 1.969 0.024 0.299 0.750 0.333 CA 1.517 13 residues pruned to eliminate duplicates Z: 29 13.943 2.098 0.021 0.456 0.821 0.571 CB 1.568 29 residues pruned to eliminate duplicates Z: 14 8.456 2.156 0.072 0.307 0.769 0.462 N 1.635 15 residues pruned to eliminate duplicates Z: 6 5.646 1.731 0.603 0.265 1.000 0.200 CA 1.189 6 residues pruned to eliminate duplicates Z: 29 15.214 2.206 0.055 0.436 0.893 0.607 CA 1.478 29 residues pruned to eliminate duplicates Z: 8 5.514 1.843 0.225 0.640 0.857 0.714 CB 0.945 8 residues pruned to eliminate duplicates Z: 29 17.043 2.200 0.131 0.448 0.929 0.571 CA 1.471 29 residues pruned to eliminate duplicates Z: 8 6.257 1.870 0.136 0.726 0.857 0.429 CA 1.059 8 residues pruned to eliminate duplicates Z: 13 10.613 2.369 0.134 0.380 0.750 0.250 CA 1.729 19 residues pruned to eliminate duplicates Z: 11 5.948 1.508 0.712 0.728 0.700 0.400 N 0.848 11 residues pruned to eliminate duplicates Z: 11 9.208 2.108 0.218 0.491 0.700 0.400 N 1.635 11 residues pruned to eliminate duplicates Z: 16 10.598 2.036 0.226 0.408 0.800 0.333 CA 1.508 14 residues pruned to eliminate duplicates Z: 6 7.199 2.010 0.425 0.398 0.800 0.400 CB 1.565 6 residues pruned to eliminate duplicates Z: 8 7.551 2.272 0.256 0.354 0.714 0.286 CA 1.639 10 residues pruned to eliminate duplicates Z: 6 7.652 2.474 0.041 0.340 0.800 0.400 CA 1.978 6 residues pruned to eliminate duplicates Z: 7 6.737 2.178 0.062 0.335 0.833 0.167 CB 1.709 7 residues pruned to eliminate duplicates Z: 8 3.773 2.047 -0.058 0.167 0.857 0.429 CB 1.294 11 residues pruned to eliminate duplicates 121 residues left after pruning, divided into chains as follows: A: 19 B: 21 C: 39 D: 29 E: 13 CC for partial structure against native data = 11.76 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.647, Connect. = 0.723 for dens.mod. cycle 1 = 0.300, Contrast = 0.685, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.782, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.795, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.799, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.800, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.799, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.798, Connect. = 0.771 for dens.mod. cycle 8 = 0.300, Contrast = 0.796, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.793, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1586 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 176 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 19.416 2.027 0.408 0.830 0.917 0.667 CA 1.139 B: 8 12.910 2.293 0.279 0.819 0.857 0.714 CB 1.472 8 residues pruned to eliminate duplicates C: 11 12.119 2.266 0.305 0.742 0.800 0.600 CA 1.305 D: 26 20.250 2.071 0.510 0.847 0.960 0.720 CA 1.002 25 residues pruned to eliminate duplicates E: 20 16.169 2.148 0.430 0.397 0.895 0.368 CA 1.505 F: 18 14.751 2.100 0.439 0.770 0.765 0.412 CA 1.219 11 residues pruned to eliminate duplicates G: 16 12.060 1.984 0.371 0.810 0.867 0.733 CA 1.008 16 residues pruned to eliminate duplicates H: 11 12.545 1.973 0.603 0.805 0.900 0.600 CA 1.068 11 residues pruned to eliminate duplicates I: 9 11.491 2.121 0.428 0.820 0.750 0.625 CB 1.355 9 residues pruned to eliminate duplicates J: 19 14.645 2.109 0.166 0.788 0.833 0.444 CA 1.308 19 residues pruned to eliminate duplicates K: 21 15.496 2.096 0.431 0.403 0.850 0.400 N 1.505 20 residues pruned to eliminate duplicates L: 13 12.898 2.136 0.216 0.513 0.917 0.583 N 1.543 M: 9 8.546 2.146 -0.095 0.822 1.000 0.625 CA 1.177 9 residues pruned to eliminate duplicates N: 21 10.683 2.250 0.031 0.422 0.800 0.600 CA 1.395 O: 14 15.433 2.109 0.780 0.845 0.769 0.462 CA 1.102 14 residues pruned to eliminate duplicates P: 17 15.406 2.254 0.024 0.581 1.000 0.750 CA 1.543 16 residues pruned to eliminate duplicates Q: 14 14.961 1.984 0.629 0.896 0.923 0.846 CA 0.996 15 residues pruned to eliminate duplicates R: 14 10.046 1.975 -0.011 0.758 0.923 0.462 CB 1.228 14 residues pruned to eliminate duplicates S: 22 17.143 2.151 0.313 0.847 0.762 0.429 CA 1.292 22 residues pruned to eliminate duplicates T: 6 3.795 2.071 -0.073 0.832 0.600 0.600 CA 1.106 6 residues pruned to eliminate duplicates 6 1.620 1.693 0.404 0.213 0.600 0.400 CB 0.712 ? U: 30 16.074 2.174 0.067 0.414 0.897 0.586 CA 1.571 22 residues pruned to eliminate duplicates V: 18 12.255 2.062 0.097 0.813 0.824 0.529 CA 1.214 18 residues pruned to eliminate duplicates W: 37 22.381 2.148 0.327 0.685 0.889 0.611 CA 1.243 25 residues pruned to eliminate duplicates X: 32 22.402 2.074 0.532 0.612 0.968 0.581 CA 1.177 30 residues pruned to eliminate duplicates Y: 24 26.912 2.218 0.614 0.850 0.913 0.522 CA 1.271 25 residues pruned to eliminate duplicates Z: 15 8.913 2.098 0.121 0.500 0.714 0.500 CA 1.418 15 residues pruned to eliminate duplicates Z: 22 10.091 2.197 -0.003 0.401 0.857 0.571 CA 1.302 22 residues pruned to eliminate duplicates Z: 17 18.657 2.191 0.338 0.815 0.938 0.438 CA 1.291 16 residues pruned to eliminate duplicates Z: 6 15.857 2.106 0.705 0.783 1.000 0.600 N 1.539 6 residues pruned to eliminate duplicates Z: 8 8.104 1.799 0.219 0.666 1.000 0.714 N 1.198 8 residues pruned to eliminate duplicates Z: 24 25.044 2.135 0.530 0.865 0.957 0.696 CA 1.225 25 residues pruned to eliminate duplicates Z: 10 9.295 2.093 0.155 0.387 0.889 0.444 CB 1.626 10 residues pruned to eliminate duplicates Z: 9 10.590 1.900 0.769 0.826 1.000 0.625 CA 0.840 9 residues pruned to eliminate duplicates Z: 9 10.017 1.996 0.236 0.486 1.000 0.375 CB 1.457 9 residues pruned to eliminate duplicates Z: 9 5.061 2.041 -0.043 0.386 0.875 0.375 CB 1.183 9 residues pruned to eliminate duplicates Z: 14 16.623 2.192 0.507 0.870 1.000 0.769 CA 1.018 14 residues pruned to eliminate duplicates Z: 26 25.923 2.073 0.618 0.848 0.960 0.560 CA 1.194 25 residues pruned to eliminate duplicates Z: 19 12.153 2.076 0.268 0.755 0.778 0.389 CA 1.115 19 residues pruned to eliminate duplicates Z: 7 2.506 1.830 -0.116 0.874 1.000 0.833 CA 0.460 7 residues pruned to eliminate duplicates Z: 27 12.415 2.188 0.052 0.419 0.769 0.385 CA 1.497 27 residues pruned to eliminate duplicates Z: 9 6.788 2.049 -0.163 0.810 0.875 0.625 CA 1.221 9 residues pruned to eliminate duplicates Z: 18 13.259 1.947 0.493 0.898 0.882 0.765 CA 0.897 18 residues pruned to eliminate duplicates Z: 11 9.011 2.083 0.271 0.417 0.900 0.600 N 1.304 11 residues pruned to eliminate duplicates Z: 9 9.051 2.176 0.312 0.438 1.000 0.500 N 1.195 9 residues pruned to eliminate duplicates Z: 22 16.895 2.213 0.207 0.508 0.905 0.619 CA 1.513 21 residues pruned to eliminate duplicates Z: 17 16.967 2.165 0.461 0.483 0.875 0.375 CA 1.558 17 residues pruned to eliminate duplicates Z: 6 2.681 1.641 -0.200 0.641 0.800 0.600 CB 1.001 6 residues pruned to eliminate duplicates Z: 16 12.320 2.105 0.011 0.609 0.933 0.600 CA 1.445 16 residues pruned to eliminate duplicates Z: 21 12.643 2.112 0.363 0.386 0.750 0.450 CA 1.478 21 residues pruned to eliminate duplicates Z: 21 28.027 2.124 0.857 0.909 0.950 0.550 CA 1.187 21 residues pruned to eliminate duplicates Z: 17 7.317 1.952 0.148 0.364 0.812 0.375 N 1.162 17 residues pruned to eliminate duplicates Z: 17 13.665 2.180 0.034 0.542 1.000 0.750 CA 1.454 17 residues pruned to eliminate duplicates Z: 22 12.365 2.080 0.033 0.480 0.905 0.619 CA 1.416 22 residues pruned to eliminate duplicates Z: 10 9.620 2.092 0.240 0.378 0.889 0.222 CB 1.584 10 residues pruned to eliminate duplicates Z: 20 20.411 2.073 0.790 0.825 0.947 0.526 CA 1.005 22 residues pruned to eliminate duplicates Z: 12 11.332 2.230 0.174 0.731 0.818 0.545 CA 1.295 12 residues pruned to eliminate duplicates Z: 8 11.779 1.985 0.543 0.833 0.857 0.571 CA 1.273 8 residues pruned to eliminate duplicates Z: 6 2.095 1.516 -0.108 0.298 1.000 0.400 CB 0.868 Z: 7 7.333 2.056 0.157 0.810 0.833 0.333 CB 1.153 7 residues pruned to eliminate duplicates Z: 14 13.557 2.082 0.509 0.853 0.846 0.615 CA 1.046 14 residues pruned to eliminate duplicates Z: 7 3.242 1.994 0.115 0.259 0.500 0.333 CA 1.567 6 1.976 1.283 0.703 0.300 0.600 0.400 CA 0.844 ? Z: 12 11.254 2.114 0.111 0.714 0.909 0.455 CA 1.309 12 residues pruned to eliminate duplicates 6 1.887 1.242 0.797 0.681 0.800 0.600 CB 0.400 ? Z: 8 7.233 2.077 -0.044 0.559 1.000 0.571 CA 1.301 8 residues pruned to eliminate duplicates Z: 24 19.286 2.084 0.249 0.886 0.913 0.565 CB 1.221 24 residues pruned to eliminate duplicates Z: 28 11.782 2.095 0.008 0.421 0.889 0.556 CA 1.312 28 residues pruned to eliminate duplicates Z: 15 8.790 2.108 0.070 0.315 0.857 0.429 CA 1.491 15 residues pruned to eliminate duplicates Z: 6 2.001 1.426 0.545 0.294 0.600 0.400 CB 0.852 Z: 14 8.902 1.995 -0.078 0.569 0.923 0.769 CA 1.359 14 residues pruned to eliminate duplicates Z: 6 4.029 1.601 0.297 0.778 1.000 0.800 CB 0.679 Z: 26 22.055 2.018 0.479 0.853 0.920 0.800 CA 1.187 26 residues pruned to eliminate duplicates Z: 6 7.247 1.699 0.648 0.640 1.000 0.400 CB 1.015 6 residues pruned to eliminate duplicates Z: 17 7.753 2.165 -0.034 0.260 0.812 0.438 N 1.500 17 residues pruned to eliminate duplicates Z: 10 6.027 1.775 0.263 0.404 0.889 0.333 CA 1.116 10 residues pruned to eliminate duplicates Z: 6 3.143 1.351 0.159 0.597 1.000 0.600 N 0.818 Z: 10 10.688 1.850 0.508 0.550 0.889 0.667 N 1.368 7 residues pruned to eliminate duplicates Z: 20 14.782 2.058 0.321 0.479 0.895 0.316 CA 1.424 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 16.468 2.075 0.681 0.661 1.000 0.375 N 1.438 9 residues pruned to eliminate duplicates Z: 20 14.661 2.138 0.487 0.417 0.842 0.368 N 1.371 20 residues pruned to eliminate duplicates Z: 21 20.208 2.166 0.523 0.382 1.000 0.350 CA 1.553 21 residues pruned to eliminate duplicates Z: 8 12.742 2.049 0.430 0.791 0.857 0.286 CB 1.486 8 residues pruned to eliminate duplicates Z: 20 19.136 2.135 0.529 0.448 0.947 0.474 CA 1.498 20 residues pruned to eliminate duplicates Z: 20 15.686 2.165 0.430 0.414 0.895 0.474 N 1.422 20 residues pruned to eliminate duplicates Z: 43 22.568 2.099 0.459 0.534 0.976 0.571 CA 1.127 51 residues pruned to eliminate duplicates Z: 11 14.540 2.006 0.388 0.556 1.000 0.500 CA 1.565 11 residues pruned to eliminate duplicates Z: 20 17.865 2.155 0.542 0.427 0.895 0.263 CA 1.486 20 residues pruned to eliminate duplicates Z: 21 16.627 2.155 0.427 0.405 0.900 0.250 CA 1.485 21 residues pruned to eliminate duplicates Z: 13 14.498 2.120 0.428 0.433 1.000 0.250 CA 1.482 13 residues pruned to eliminate duplicates Z: 10 6.471 1.918 0.297 0.280 0.889 0.667 N 1.250 8 residues pruned to eliminate duplicates Z: 11 10.986 2.181 0.265 0.516 0.800 0.500 CB 1.550 11 residues pruned to eliminate duplicates Z: 13 11.652 2.056 0.277 0.702 0.833 0.333 CA 1.279 13 residues pruned to eliminate duplicates Z: 26 23.143 2.134 0.431 0.618 0.960 0.680 CA 1.413 21 residues pruned to eliminate duplicates Z: 13 12.222 2.117 0.110 0.680 0.917 0.417 CA 1.388 13 residues pruned to eliminate duplicates Z: 14 13.017 2.245 0.162 0.686 1.000 0.615 CA 1.167 14 residues pruned to eliminate duplicates Z: 13 12.894 2.244 0.255 0.546 0.833 0.417 CA 1.517 13 residues pruned to eliminate duplicates Z: 8 12.591 2.271 0.532 0.542 0.857 0.286 CB 1.531 8 residues pruned to eliminate duplicates Z: 16 11.269 2.080 0.465 0.426 0.800 0.400 CA 1.289 16 residues pruned to eliminate duplicates Z: 23 16.426 2.112 0.332 0.617 0.864 0.545 CA 1.290 22 residues pruned to eliminate duplicates Z: 8 11.678 2.232 0.501 0.717 1.000 0.286 CA 1.082 8 residues pruned to eliminate duplicates Z: 14 14.118 2.225 0.345 0.640 1.000 0.538 CA 1.147 14 residues pruned to eliminate duplicates Z: 21 16.679 2.223 0.285 0.671 0.850 0.600 CA 1.311 21 residues pruned to eliminate duplicates Z: 23 13.260 2.146 0.208 0.580 0.864 0.455 CA 1.170 23 residues pruned to eliminate duplicates Z: 22 16.350 2.184 0.300 0.628 0.857 0.571 CA 1.299 22 residues pruned to eliminate duplicates Z: 24 16.958 2.101 0.321 0.617 0.870 0.522 CA 1.311 24 residues pruned to eliminate duplicates Z: 16 12.789 2.155 0.419 0.640 0.733 0.200 CA 1.292 16 residues pruned to eliminate duplicates Z: 22 13.729 2.185 0.371 0.604 0.714 0.476 CA 1.268 23 residues pruned to eliminate duplicates Z: 8 3.688 1.681 0.255 0.453 0.714 0.429 N 0.970 8 residues pruned to eliminate duplicates Z: 7 5.793 1.993 0.243 0.328 0.833 0.500 N 1.383 5 residues pruned to eliminate duplicates Z: 7 3.582 1.504 0.274 0.486 0.833 0.500 CA 0.929 Z: 15 10.864 2.060 0.179 0.755 1.000 0.714 CA 0.952 15 residues pruned to eliminate duplicates Z: 22 12.670 1.976 0.469 0.635 0.952 0.381 CA 0.881 22 residues pruned to eliminate duplicates Z: 30 20.047 2.230 0.365 0.652 0.931 0.621 CA 1.140 30 residues pruned to eliminate duplicates Z: 32 21.416 2.209 0.311 0.646 0.903 0.548 CA 1.283 32 residues pruned to eliminate duplicates Z: 19 12.708 2.162 0.233 0.508 0.778 0.611 CA 1.432 19 residues pruned to eliminate duplicates Z: 32 20.008 2.147 0.370 0.600 0.935 0.548 CA 1.187 32 residues pruned to eliminate duplicates Z: 31 21.022 2.142 0.454 0.698 0.833 0.600 CA 1.234 31 residues pruned to eliminate duplicates Z: 40 28.115 2.159 0.363 0.656 0.949 0.692 CA 1.395 40 residues pruned to eliminate duplicates Z: 37 21.765 2.108 0.438 0.595 0.917 0.611 CA 1.192 63 residues pruned to eliminate duplicates Z: 24 24.740 2.143 0.725 0.870 0.957 0.609 CA 1.064 24 residues pruned to eliminate duplicates Z: 36 21.865 2.240 0.301 0.643 0.886 0.571 CA 1.253 36 residues pruned to eliminate duplicates Z: 38 29.773 2.236 0.462 0.689 0.946 0.459 CA 1.331 38 residues pruned to eliminate duplicates Z: 27 28.088 2.231 0.535 0.831 0.962 0.731 CA 1.256 27 residues pruned to eliminate duplicates Z: 35 27.192 2.223 0.462 0.683 0.912 0.588 CA 1.330 35 residues pruned to eliminate duplicates Z: 33 17.591 2.060 0.426 0.599 0.781 0.469 CA 1.233 33 residues pruned to eliminate duplicates Z: 15 14.333 2.159 0.900 0.743 0.714 0.143 CA 1.052 15 residues pruned to eliminate duplicates Z: 23 23.238 2.127 0.716 0.792 0.909 0.500 CA 1.155 23 residues pruned to eliminate duplicates Z: 36 28.727 2.207 0.475 0.718 0.914 0.486 CA 1.340 37 residues pruned to eliminate duplicates Z: 19 18.670 1.971 0.777 0.865 0.889 0.667 CA 1.035 19 residues pruned to eliminate duplicates Z: 13 13.329 2.007 0.682 0.642 0.750 0.500 CA 1.330 13 residues pruned to eliminate duplicates Z: 11 16.475 2.015 0.668 0.725 0.900 0.600 CA 1.407 11 residues pruned to eliminate duplicates Z: 39 27.697 2.166 0.565 0.673 0.816 0.421 CA 1.384 39 residues pruned to eliminate duplicates Z: 18 17.772 1.988 0.599 0.719 0.882 0.765 CA 1.260 18 residues pruned to eliminate duplicates Z: 25 23.551 2.041 0.718 0.716 0.875 0.542 CA 1.288 25 residues pruned to eliminate duplicates Z: 20 22.160 1.964 0.815 0.686 0.895 0.474 N 1.344 20 residues pruned to eliminate duplicates Z: 14 11.695 1.878 0.390 0.654 0.923 0.615 CA 1.167 14 residues pruned to eliminate duplicates Z: 13 10.319 2.132 0.222 0.336 0.833 0.417 CB 1.640 13 residues pruned to eliminate duplicates Z: 6 2.529 1.401 0.995 0.407 1.000 0.600 CA 0.446 6 residues pruned to eliminate duplicates Z: 30 15.806 2.118 0.132 0.405 0.897 0.448 CA 1.510 30 residues pruned to eliminate duplicates Z: 28 16.530 2.228 0.065 0.429 0.963 0.667 CA 1.499 28 residues pruned to eliminate duplicates Z: 6 2.636 2.052 -0.233 0.263 0.800 0.200 CB 1.227 6 residues pruned to eliminate duplicates Z: 22 10.569 2.220 -0.015 0.414 0.810 0.619 CA 1.425 22 residues pruned to eliminate duplicates Z: 18 13.709 2.184 0.199 0.495 0.941 0.647 CA 1.356 19 residues pruned to eliminate duplicates Z: 7 11.150 2.068 0.344 0.593 1.000 0.667 CA 1.499 6 residues pruned to eliminate duplicates Z: 7 6.938 1.622 0.631 0.555 0.833 0.667 CB 1.217 7 residues pruned to eliminate duplicates Z: 32 15.208 2.108 0.096 0.386 0.871 0.484 CA 1.532 32 residues pruned to eliminate duplicates Z: 30 14.063 2.183 0.048 0.387 0.793 0.517 CB 1.622 30 residues pruned to eliminate duplicates Z: 16 8.916 2.114 0.349 0.382 0.600 0.200 CA 1.525 22 residues pruned to eliminate duplicates Z: 8 10.250 1.901 0.752 0.792 0.857 0.429 CB 1.050 8 residues pruned to eliminate duplicates Z: 11 6.444 2.043 0.263 0.438 0.700 0.500 N 1.202 11 residues pruned to eliminate duplicates Z: 16 10.136 2.106 0.285 0.436 0.733 0.267 CA 1.410 16 residues pruned to eliminate duplicates Z: 14 13.652 2.278 0.193 0.450 0.846 0.385 CA 1.732 13 residues pruned to eliminate duplicates Z: 6 7.378 2.127 0.342 0.379 0.800 0.400 CA 1.644 6 residues pruned to eliminate duplicates Z: 15 9.756 2.159 0.275 0.403 0.714 0.286 CA 1.468 15 residues pruned to eliminate duplicates Z: 7 9.881 2.038 0.393 0.360 1.000 0.333 C 1.653 5 residues pruned to eliminate duplicates Z: 7 6.264 2.128 0.303 0.407 0.667 0.333 CA 1.525 7 residues pruned to eliminate duplicates Z: 7 4.969 2.059 0.118 0.204 0.833 0.333 N 1.503 7 residues pruned to eliminate duplicates Z: 7 4.361 2.025 -0.063 0.366 0.833 0.667 CA 1.301 7 residues pruned to eliminate duplicates 102 residues left after pruning, divided into chains as follows: A: 21 B: 38 C: 30 D: 13 CC for partial structure against native data = 10.43 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.677, Connect. = 0.720 for dens.mod. cycle 1 = 0.300, Contrast = 0.719, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.810, Connect. = 0.757 for dens.mod. cycle 3 = 0.300, Contrast = 0.820, Connect. = 0.761 for dens.mod. cycle 4 = 0.300, Contrast = 0.822, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.820, Connect. = 0.766 for dens.mod. cycle 6 = 0.300, Contrast = 0.817, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.814, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.810, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.806, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1545 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 172 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 20.070 2.243 0.528 0.835 1.000 0.625 CA 1.096 B: 9 6.687 2.212 0.191 0.720 0.500 0.500 CA 1.472 9 residues pruned to eliminate duplicates C: 13 17.867 2.243 0.391 0.799 1.000 0.583 CB 1.273 D: 24 20.799 2.252 0.284 0.871 0.957 0.826 CA 1.144 17 residues pruned to eliminate duplicates E: 15 12.306 2.164 0.400 0.797 0.786 0.571 CA 1.065 15 residues pruned to eliminate duplicates F: 8 11.143 1.900 0.260 0.788 1.000 0.429 CA 1.366 8 residues pruned to eliminate duplicates G: 21 27.151 2.139 0.883 0.877 0.900 0.450 CA 1.216 21 residues pruned to eliminate duplicates H: 24 24.133 2.085 0.488 0.875 0.913 0.783 CA 1.292 24 residues pruned to eliminate duplicates I: 32 17.374 2.222 0.042 0.403 0.903 0.452 CA 1.652 J: 15 10.053 2.088 0.059 0.761 0.786 0.571 CA 1.226 15 residues pruned to eliminate duplicates K: 9 10.604 2.279 -0.030 0.901 1.000 0.875 CB 1.210 9 residues pruned to eliminate duplicates L: 7 10.949 2.413 0.005 0.823 1.000 0.667 CA 1.394 7 residues pruned to eliminate duplicates M: 22 15.877 2.318 0.094 0.492 0.857 0.619 CA 1.606 23 residues pruned to eliminate duplicates N: 8 5.300 1.806 0.173 0.474 0.714 0.571 CB 1.360 O: 14 12.592 1.929 0.240 0.697 0.923 0.385 CB 1.321 14 residues pruned to eliminate duplicates 6 1.262 1.683 -0.206 0.291 0.600 0.600 N 0.890 ? P: 9 9.015 2.220 0.126 0.743 0.750 0.375 CA 1.367 9 residues pruned to eliminate duplicates Q: 14 15.927 2.192 0.259 0.826 1.000 0.615 CA 1.207 14 residues pruned to eliminate duplicates R: 12 17.236 2.226 0.575 0.773 0.818 0.455 CA 1.424 12 residues pruned to eliminate duplicates S: 20 12.555 2.326 0.043 0.481 0.842 0.421 CA 1.438 15 residues pruned to eliminate duplicates T: 24 30.483 2.213 0.793 0.843 0.913 0.435 CA 1.307 23 residues pruned to eliminate duplicates U: 30 14.802 2.277 -0.051 0.411 0.897 0.448 CA 1.557 30 residues pruned to eliminate duplicates V: 11 7.989 2.060 0.129 0.754 0.800 0.700 CA 1.083 W: 18 20.746 2.123 0.600 0.917 0.941 0.529 CA 1.111 18 residues pruned to eliminate duplicates X: 10 11.747 2.069 0.278 0.812 0.889 0.778 CB 1.270 11 residues pruned to eliminate duplicates Y: 11 7.744 1.920 0.202 0.296 0.900 0.300 CB 1.481 11 residues pruned to eliminate duplicates Z: 6 2.376 1.586 -0.141 0.681 0.600 0.600 O 1.101 Z: 25 29.266 2.169 0.776 0.878 0.917 0.417 CA 1.228 25 residues pruned to eliminate duplicates Z: 23 13.385 2.204 0.008 0.448 0.864 0.636 CA 1.568 23 residues pruned to eliminate duplicates Z: 24 20.118 2.149 0.386 0.849 0.913 0.652 CA 1.144 24 residues pruned to eliminate duplicates Z: 15 13.788 2.023 0.388 0.819 0.929 0.643 CA 1.071 15 residues pruned to eliminate duplicates Z: 19 20.314 2.087 0.668 0.825 0.944 0.778 CA 1.099 24 residues pruned to eliminate duplicates Z: 13 11.612 2.143 0.452 0.451 0.750 0.500 N 1.509 Z: 16 11.543 2.204 -0.063 0.516 0.933 0.800 CA 1.521 16 residues pruned to eliminate duplicates Z: 10 5.223 1.811 -0.304 0.652 1.000 0.778 C 1.199 Z: 9 11.093 2.262 0.134 0.772 0.875 0.500 CA 1.374 9 residues pruned to eliminate duplicates Z: 16 16.006 2.065 0.796 0.873 0.933 0.600 CA 0.869 16 residues pruned to eliminate duplicates Z: 10 10.177 2.253 0.156 0.833 1.000 0.778 CA 0.977 10 residues pruned to eliminate duplicates Z: 9 8.466 2.237 -0.006 0.422 0.875 0.375 N 1.669 10 residues pruned to eliminate duplicates Z: 20 12.343 2.246 -0.085 0.454 0.895 0.684 CA 1.615 20 residues pruned to eliminate duplicates Z: 29 16.938 2.240 0.124 0.431 0.857 0.500 CA 1.593 30 residues pruned to eliminate duplicates Z: 9 12.841 1.856 0.635 0.769 0.750 0.500 CA 1.572 9 residues pruned to eliminate duplicates Z: 22 16.168 2.259 0.126 0.520 0.857 0.571 CA 1.586 22 residues pruned to eliminate duplicates Z: 6 3.269 1.717 -0.148 0.583 0.800 0.600 CB 1.154 6 residues pruned to eliminate duplicates Z: 9 5.971 2.110 0.149 0.785 0.625 0.625 CA 1.084 9 residues pruned to eliminate duplicates Z: 22 15.583 2.255 0.043 0.465 0.952 0.619 CA 1.573 21 residues pruned to eliminate duplicates Z: 14 9.251 2.086 0.300 0.750 0.769 0.462 CA 0.984 14 residues pruned to eliminate duplicates Z: 19 16.174 2.172 0.073 0.585 0.944 0.722 CA 1.596 19 residues pruned to eliminate duplicates Z: 28 17.949 2.253 0.304 0.640 0.852 0.593 CA 1.210 28 residues pruned to eliminate duplicates Z: 8 5.401 1.896 0.273 0.467 0.857 0.571 N 1.021 7 residues pruned to eliminate duplicates Z: 9 7.774 2.082 0.322 0.568 0.750 0.625 CA 1.247 9 residues pruned to eliminate duplicates Z: 12 6.524 2.006 -0.006 0.649 1.000 0.818 CA 0.859 12 residues pruned to eliminate duplicates Z: 9 6.883 2.204 -0.137 0.563 0.875 0.375 N 1.375 9 residues pruned to eliminate duplicates Z: 11 14.848 2.199 0.253 0.711 1.000 0.600 CA 1.406 11 residues pruned to eliminate duplicates Z: 10 10.815 2.091 0.377 0.832 0.889 0.556 CB 1.058 10 residues pruned to eliminate duplicates Z: 23 11.248 2.224 -0.078 0.345 0.864 0.409 N 1.603 23 residues pruned to eliminate duplicates Z: 9 14.246 2.232 0.569 0.719 0.875 0.500 CA 1.348 9 residues pruned to eliminate duplicates Z: 37 33.672 2.289 0.641 0.710 0.889 0.500 CA 1.389 38 residues pruned to eliminate duplicates Z: 21 22.050 2.073 0.693 0.874 0.850 0.600 CA 1.203 21 residues pruned to eliminate duplicates Z: 17 9.090 2.041 0.207 0.406 0.812 0.562 CA 1.253 14 residues pruned to eliminate duplicates Z: 16 11.904 2.096 0.546 0.890 1.000 0.800 CA 0.683 16 residues pruned to eliminate duplicates Z: 8 5.607 1.947 0.027 0.599 0.714 0.429 N 1.350 8 residues pruned to eliminate duplicates Z: 10 9.749 2.292 0.213 0.552 0.889 0.556 N 1.250 12 residues pruned to eliminate duplicates Z: 12 15.533 2.348 0.256 0.709 0.818 0.455 CA 1.605 11 residues pruned to eliminate duplicates Z: 7 5.930 2.078 -0.111 0.754 0.833 0.833 CA 1.253 7 residues pruned to eliminate duplicates Z: 9 11.314 1.857 0.395 0.776 1.000 0.625 CA 1.210 9 residues pruned to eliminate duplicates Z: 8 7.284 2.307 -0.120 0.751 0.714 0.714 CA 1.519 8 residues pruned to eliminate duplicates Z: 13 17.371 2.086 0.501 0.801 0.917 0.500 CA 1.343 13 residues pruned to eliminate duplicates Z: 20 8.519 1.499 0.298 0.483 1.000 0.474 CA 1.022 Z: 7 2.348 1.693 0.070 0.250 0.833 0.667 CB 0.847 5 residues pruned to eliminate duplicates Z: 20 15.780 2.296 0.026 0.531 0.895 0.684 CA 1.667 20 residues pruned to eliminate duplicates 10 0.900 1.302 0.504 0.277 0.444 0.333 C 0.444 ? Z: 21 24.126 2.196 0.737 0.869 0.900 0.450 CA 1.148 21 residues pruned to eliminate duplicates Z: 13 16.343 2.101 0.671 0.860 0.833 0.583 CA 1.186 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 16.834 2.332 0.339 0.679 0.923 0.538 CA 1.374 15 residues pruned to eliminate duplicates Z: 14 17.692 2.326 0.270 0.672 1.000 0.692 CA 1.418 14 residues pruned to eliminate duplicates Z: 9 7.766 2.160 0.182 0.356 1.000 0.625 CA 1.256 9 residues pruned to eliminate duplicates Z: 10 11.661 2.305 0.232 0.449 0.889 0.556 CA 1.621 10 residues pruned to eliminate duplicates Z: 16 16.258 2.175 0.391 0.512 0.933 0.533 CB 1.469 16 residues pruned to eliminate duplicates Z: 21 15.992 2.347 0.029 0.675 0.800 0.650 CA 1.576 21 residues pruned to eliminate duplicates Z: 22 19.984 2.264 0.323 0.587 0.952 0.524 CA 1.406 22 residues pruned to eliminate duplicates Z: 23 18.403 2.224 0.280 0.598 0.955 0.636 CA 1.316 23 residues pruned to eliminate duplicates Z: 17 10.017 2.056 0.264 0.663 0.812 0.625 CA 1.020 17 residues pruned to eliminate duplicates Z: 14 16.764 2.374 0.219 0.625 0.923 0.538 CA 1.546 14 residues pruned to eliminate duplicates Z: 15 10.845 2.276 0.189 0.534 0.857 0.500 CA 1.209 15 residues pruned to eliminate duplicates Z: 14 17.039 2.387 0.203 0.677 1.000 0.692 CA 1.398 14 residues pruned to eliminate duplicates Z: 23 16.611 2.164 0.184 0.655 0.864 0.591 CA 1.385 23 residues pruned to eliminate duplicates Z: 22 17.824 2.275 0.246 0.650 0.905 0.619 CA 1.319 22 residues pruned to eliminate duplicates Z: 21 21.609 2.305 0.387 0.689 0.950 0.750 CA 1.338 21 residues pruned to eliminate duplicates Z: 17 18.589 2.333 0.238 0.812 0.938 0.625 CA 1.308 17 residues pruned to eliminate duplicates Z: 16 10.467 2.069 0.377 0.671 0.867 0.467 CA 0.935 16 residues pruned to eliminate duplicates Z: 11 6.356 2.211 0.044 0.759 0.800 0.700 CA 0.865 11 residues pruned to eliminate duplicates Z: 23 16.168 2.217 0.223 0.641 0.864 0.545 CA 1.290 23 residues pruned to eliminate duplicates Z: 30 23.492 2.262 0.550 0.607 0.897 0.552 CA 1.254 30 residues pruned to eliminate duplicates Z: 22 17.561 2.328 0.135 0.513 0.857 0.619 CA 1.671 22 residues pruned to eliminate duplicates Z: 21 12.984 2.302 0.189 0.452 0.800 0.550 CA 1.393 21 residues pruned to eliminate duplicates Z: 31 18.976 2.207 0.265 0.617 0.933 0.600 CA 1.191 29 residues pruned to eliminate duplicates Z: 23 23.726 2.268 0.408 0.815 0.909 0.545 CA 1.325 23 residues pruned to eliminate duplicates Z: 23 16.620 2.304 0.221 0.509 0.818 0.591 CA 1.527 23 residues pruned to eliminate duplicates Z: 20 16.798 2.395 0.219 0.543 0.789 0.316 CA 1.602 22 residues pruned to eliminate duplicates Z: 16 12.881 2.146 0.397 0.826 0.867 0.600 CA 0.965 16 residues pruned to eliminate duplicates Z: 22 16.879 2.350 0.219 0.455 0.810 0.429 CA 1.663 22 residues pruned to eliminate duplicates Z: 24 12.735 2.233 0.053 0.493 0.783 0.522 CA 1.452 24 residues pruned to eliminate duplicates Z: 22 22.341 2.281 0.454 0.790 0.952 0.429 CA 1.196 22 residues pruned to eliminate duplicates Z: 13 16.987 2.261 0.706 0.773 0.917 0.583 CA 1.090 13 residues pruned to eliminate duplicates Z: 22 24.124 2.220 0.484 0.798 1.000 0.619 CA 1.231 22 residues pruned to eliminate duplicates Z: 18 14.267 2.280 0.555 0.747 0.765 0.353 CA 1.024 18 residues pruned to eliminate duplicates Z: 22 24.427 2.197 0.799 0.760 0.857 0.571 CA 1.249 22 residues pruned to eliminate duplicates Z: 40 29.679 2.230 0.409 0.686 0.923 0.436 CA 1.382 40 residues pruned to eliminate duplicates Z: 22 26.283 2.257 0.881 0.793 0.857 0.476 CA 1.219 22 residues pruned to eliminate duplicates Z: 37 24.981 2.238 0.340 0.626 0.889 0.361 CA 1.387 37 residues pruned to eliminate duplicates Z: 22 25.374 2.259 0.877 0.780 0.810 0.238 CA 1.261 22 residues pruned to eliminate duplicates Z: 53 28.003 2.195 0.436 0.681 0.846 0.385 CA 1.233 53 residues pruned to eliminate duplicates Z: 39 32.244 2.238 0.519 0.684 0.921 0.579 CA 1.411 39 residues pruned to eliminate duplicates Z: 22 25.450 2.211 0.741 0.819 0.905 0.619 CA 1.208 22 residues pruned to eliminate duplicates Z: 18 15.956 2.154 0.753 0.676 0.765 0.294 CA 1.140 18 residues pruned to eliminate duplicates Z: 22 32.098 2.290 0.796 0.848 0.952 0.619 CA 1.327 22 residues pruned to eliminate duplicates Z: 37 30.795 2.294 0.516 0.714 0.861 0.500 CA 1.412 37 residues pruned to eliminate duplicates Z: 23 30.641 2.213 0.824 0.811 0.955 0.409 CA 1.293 23 residues pruned to eliminate duplicates Z: 22 26.320 2.167 0.925 0.785 0.810 0.333 CA 1.324 22 residues pruned to eliminate duplicates Z: 36 28.022 2.276 0.514 0.720 0.829 0.314 CA 1.359 36 residues pruned to eliminate duplicates Z: 18 23.976 2.148 0.787 0.773 0.941 0.706 CA 1.265 18 residues pruned to eliminate duplicates Z: 9 8.396 2.239 0.223 0.425 0.750 0.500 CB 1.562 8 residues pruned to eliminate duplicates Z: 6 4.551 2.221 -0.169 0.394 0.800 0.600 N 1.542 6 residues pruned to eliminate duplicates Z: 30 18.493 2.288 0.038 0.436 0.931 0.552 CA 1.660 30 residues pruned to eliminate duplicates Z: 7 6.745 2.065 0.330 0.438 0.833 0.333 CA 1.282 7 residues pruned to eliminate duplicates Z: 31 14.724 2.188 0.055 0.419 0.833 0.500 CA 1.520 31 residues pruned to eliminate duplicates Z: 22 13.279 2.192 0.045 0.491 0.905 0.619 CA 1.411 22 residues pruned to eliminate duplicates Z: 30 14.544 2.259 -0.004 0.433 0.862 0.552 CA 1.492 30 residues pruned to eliminate duplicates Z: 30 16.920 2.298 0.049 0.431 0.897 0.448 CA 1.561 30 residues pruned to eliminate duplicates Z: 13 11.995 2.460 0.113 0.447 0.750 0.500 CA 1.780 11 residues pruned to eliminate duplicates Z: 8 6.818 2.039 0.149 0.727 0.857 0.571 N 1.046 8 residues pruned to eliminate duplicates Z: 8 8.821 1.865 0.670 0.805 0.857 0.429 CB 0.957 8 residues pruned to eliminate duplicates Z: 15 13.080 2.281 0.323 0.388 0.786 0.357 N 1.660 15 residues pruned to eliminate duplicates Z: 11 5.515 1.851 0.403 0.491 0.700 0.300 N 0.968 11 residues pruned to eliminate duplicates Z: 19 13.143 2.109 0.330 0.454 0.833 0.556 N 1.389 15 residues pruned to eliminate duplicates Z: 7 7.814 1.841 0.474 0.542 1.000 0.500 CA 1.128 7 residues pruned to eliminate duplicates Z: 10 3.878 1.843 0.385 0.134 0.556 0.333 CA 1.437 7 residues pruned to eliminate duplicates Z: 8 7.326 2.027 0.231 0.347 0.857 0.714 CA 1.529 8 residues pruned to eliminate duplicates Z: 7 7.822 2.199 0.156 0.305 0.833 0.667 CA 1.873 9 residues pruned to eliminate duplicates 121 residues left after pruning, divided into chains as follows: A: 19 B: 21 C: 37 D: 31 E: 13 CC for partial structure against native data = 11.35 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.643, Connect. = 0.722 for dens.mod. cycle 1 = 0.300, Contrast = 0.682, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.778, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.792, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.797, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.798, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.798, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.797, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.796, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.793, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1553 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 173 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 11.499 2.238 -0.020 0.760 0.818 0.455 CA 1.533 B: 17 18.635 2.043 0.549 0.795 0.938 0.562 CA 1.212 C: 24 13.767 2.191 0.130 0.419 0.826 0.522 CA 1.528 D: 24 19.976 1.999 0.593 0.805 0.913 0.783 CA 1.097 16 residues pruned to eliminate duplicates E: 17 23.279 2.087 1.012 0.890 0.875 0.438 CA 1.140 17 residues pruned to eliminate duplicates F: 11 16.196 2.215 0.420 0.826 1.000 0.700 CA 1.228 11 residues pruned to eliminate duplicates G: 23 27.783 2.216 0.649 0.865 0.909 0.500 CA 1.307 24 residues pruned to eliminate duplicates H: 18 17.823 2.165 0.192 0.844 0.824 0.529 CA 1.513 12 residues pruned to eliminate duplicates I: 11 9.783 1.892 0.348 0.825 1.000 0.700 CB 0.916 11 residues pruned to eliminate duplicates J: 19 14.468 2.150 0.180 0.485 0.889 0.667 CA 1.535 19 residues pruned to eliminate duplicates K: 10 10.825 2.129 0.079 0.789 0.889 0.556 CA 1.372 10 residues pruned to eliminate duplicates L: 17 12.494 2.227 0.157 0.480 0.875 0.625 CA 1.414 17 residues pruned to eliminate duplicates M: 23 12.606 2.235 0.022 0.593 0.818 0.364 CA 1.317 11 residues pruned to eliminate duplicates N: 8 8.319 1.982 0.088 0.759 0.857 0.714 N 1.351 O: 22 24.834 2.228 0.703 0.877 0.905 0.619 CA 1.146 22 residues pruned to eliminate duplicates P: 12 12.420 2.176 0.194 0.798 0.818 0.455 CA 1.357 12 residues pruned to eliminate duplicates Q: 9 8.747 2.091 -0.231 0.867 1.000 0.750 CB 1.407 9 residues pruned to eliminate duplicates R: 10 8.454 2.170 0.106 0.764 0.778 0.667 CA 1.195 10 residues pruned to eliminate duplicates S: 19 14.468 2.038 0.237 0.455 0.944 0.444 N 1.499 T: 20 15.531 2.032 0.206 0.501 1.000 0.579 CA 1.451 19 residues pruned to eliminate duplicates U: 15 7.475 2.241 -0.020 0.287 0.857 0.500 CA 1.349 15 residues pruned to eliminate duplicates V: 12 11.279 2.134 0.092 0.841 1.000 0.818 CA 1.088 12 residues pruned to eliminate duplicates W: 38 26.967 2.189 0.500 0.662 0.892 0.514 CA 1.303 35 residues pruned to eliminate duplicates X: 20 17.180 2.044 0.289 0.795 0.895 0.684 CA 1.291 19 residues pruned to eliminate duplicates Y: 24 10.705 2.196 0.082 0.434 0.739 0.522 CA 1.360 24 residues pruned to eliminate duplicates Z: 7 4.143 1.616 0.096 0.470 0.833 0.500 CA 1.182 Z: 10 9.625 1.878 0.674 0.795 0.889 0.444 CA 0.887 10 residues pruned to eliminate duplicates Z: 16 13.912 2.031 0.544 0.822 0.867 0.400 CA 0.999 16 residues pruned to eliminate duplicates Z: 7 6.049 2.124 0.400 0.373 0.667 0.333 CB 1.427 Z: 12 8.450 2.145 0.010 0.409 0.909 0.545 CA 1.423 12 residues pruned to eliminate duplicates Z: 7 2.261 1.615 -0.025 0.306 0.833 0.500 CB 0.873 Z: 6 2.021 1.437 0.012 0.299 0.800 0.600 N 0.972 Z: 8 6.037 1.960 -0.063 0.824 0.857 0.857 CA 1.094 8 residues pruned to eliminate duplicates Z: 20 18.026 2.042 0.909 0.856 0.789 0.579 CB 0.991 20 residues pruned to eliminate duplicates Z: 17 8.263 1.810 0.198 0.822 0.750 0.438 CA 0.960 15 residues pruned to eliminate duplicates Z: 7 10.761 1.657 0.823 0.787 1.000 0.500 N 1.130 9 residues pruned to eliminate duplicates Z: 13 13.294 1.964 0.401 0.538 0.833 0.667 CB 1.612 6 residues pruned to eliminate duplicates Z: 15 13.085 2.066 0.528 0.484 0.786 0.714 CB 1.433 10 residues pruned to eliminate duplicates Z: 12 8.449 1.923 0.546 0.545 0.818 0.364 CA 1.003 12 residues pruned to eliminate duplicates Z: 6 6.710 2.187 -0.142 0.859 0.800 0.400 CA 1.470 6 residues pruned to eliminate duplicates Z: 9 5.068 1.942 -0.003 0.452 0.750 0.625 N 1.297 7 residues pruned to eliminate duplicates Z: 13 4.799 1.941 0.303 0.378 0.833 0.250 CB 0.749 13 residues pruned to eliminate duplicates Z: 24 22.360 2.184 0.573 0.859 0.913 0.522 CA 1.094 24 residues pruned to eliminate duplicates Z: 7 6.901 1.801 -0.028 0.775 1.000 0.833 C 1.261 6 residues pruned to eliminate duplicates Z: 11 5.006 1.782 0.157 0.389 0.800 0.400 CB 1.079 11 residues pruned to eliminate duplicates Z: 20 9.440 2.234 -0.056 0.299 0.842 0.316 CA 1.527 38 residues pruned to eliminate duplicates Z: 6 3.991 1.776 0.247 0.795 1.000 0.800 CA 0.623 Z: 13 10.086 1.853 0.496 0.845 0.750 0.583 CA 1.041 13 residues pruned to eliminate duplicates Z: 9 6.978 1.578 0.267 0.718 1.000 0.875 CA 1.014 Z: 7 3.645 1.641 0.303 0.231 0.833 0.667 N 1.143 Z: 17 17.116 2.142 0.234 0.561 1.000 0.688 CA 1.524 17 residues pruned to eliminate duplicates Z: 6 9.406 1.839 0.553 0.720 1.000 0.200 CB 1.207 6 residues pruned to eliminate duplicates Z: 26 22.762 2.142 0.464 0.829 0.960 0.640 CA 1.137 26 residues pruned to eliminate duplicates Z: 6 3.529 1.592 0.911 0.856 0.800 0.800 CA 0.478 6 residues pruned to eliminate duplicates Z: 20 11.944 1.943 0.334 0.472 0.842 0.421 CA 1.292 20 residues pruned to eliminate duplicates Z: 19 18.500 2.083 0.559 0.864 0.944 0.722 CA 1.042 20 residues pruned to eliminate duplicates Z: 25 18.197 2.017 0.301 0.881 0.958 0.708 CA 1.071 25 residues pruned to eliminate duplicates Z: 10 7.793 1.836 0.275 0.563 0.889 0.667 CA 1.175 10 residues pruned to eliminate duplicates Z: 9 6.053 1.944 0.096 0.400 0.875 0.375 CB 1.275 9 residues pruned to eliminate duplicates Z: 10 6.285 1.942 0.286 0.626 0.778 0.556 CA 0.958 Z: 23 26.393 2.244 0.673 0.851 0.909 0.455 CA 1.220 23 residues pruned to eliminate duplicates Z: 21 26.806 2.213 0.847 0.867 0.900 0.300 CA 1.192 21 residues pruned to eliminate duplicates Z: 12 7.809 1.964 0.024 0.525 0.909 0.545 CA 1.256 16 residues pruned to eliminate duplicates Z: 7 3.563 1.946 -0.122 0.693 0.667 0.500 CB 1.071 7 residues pruned to eliminate duplicates Z: 7 2.108 1.510 -0.148 0.306 0.833 0.333 CA 0.996 Z: 17 17.066 2.174 0.366 0.792 1.000 0.438 CA 1.112 19 residues pruned to eliminate duplicates Z: 10 5.998 1.998 0.275 0.472 0.778 0.556 N 1.039 10 residues pruned to eliminate duplicates Z: 23 11.189 2.198 -0.087 0.409 0.864 0.500 CA 1.514 23 residues pruned to eliminate duplicates Z: 10 8.621 2.196 0.168 0.553 0.889 0.667 N 1.197 10 residues pruned to eliminate duplicates Z: 16 7.886 1.881 0.290 0.578 0.800 0.467 CA 0.973 16 residues pruned to eliminate duplicates Z: 9 11.071 2.041 0.341 0.689 1.000 0.500 CA 1.203 9 residues pruned to eliminate duplicates Z: 20 14.496 2.019 0.289 0.476 0.895 0.579 CA 1.465 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 14.360 1.933 0.472 0.591 1.000 0.667 CA 1.541 10 residues pruned to eliminate duplicates Z: 20 15.728 2.038 0.201 0.531 1.000 0.737 CA 1.429 21 residues pruned to eliminate duplicates Z: 8 9.019 1.767 0.532 0.747 0.857 0.429 CA 1.178 8 residues pruned to eliminate duplicates Z: 19 14.312 1.990 0.253 0.498 0.889 0.500 N 1.524 18 residues pruned to eliminate duplicates Z: 7 14.277 1.943 0.641 0.771 1.000 0.333 N 1.438 7 residues pruned to eliminate duplicates Z: 18 15.010 2.098 0.305 0.491 0.882 0.471 CA 1.520 19 residues pruned to eliminate duplicates Z: 9 8.484 1.873 0.329 0.534 1.000 0.250 CA 1.166 9 residues pruned to eliminate duplicates Z: 20 16.849 2.072 0.389 0.457 0.947 0.316 CA 1.481 20 residues pruned to eliminate duplicates Z: 12 13.634 2.240 0.158 0.620 0.818 0.545 CA 1.729 12 residues pruned to eliminate duplicates Z: 10 5.865 1.952 -0.007 0.333 0.889 0.556 CB 1.362 14 residues pruned to eliminate duplicates Z: 8 12.251 2.187 0.164 0.779 0.857 0.429 CB 1.659 8 residues pruned to eliminate duplicates Z: 10 8.059 1.996 0.310 0.337 1.000 0.889 CB 1.227 11 residues pruned to eliminate duplicates Z: 11 10.926 2.153 0.328 0.802 0.900 0.700 CA 1.032 11 residues pruned to eliminate duplicates Z: 15 17.392 2.193 0.234 0.569 1.000 0.714 CB 1.607 16 residues pruned to eliminate duplicates Z: 13 14.806 2.243 0.322 0.780 1.000 0.500 CA 1.126 13 residues pruned to eliminate duplicates Z: 19 18.566 2.034 0.409 0.476 1.000 0.556 CA 1.564 19 residues pruned to eliminate duplicates Z: 8 8.842 2.249 0.362 0.794 0.857 0.857 CA 0.983 8 residues pruned to eliminate duplicates Z: 15 12.550 2.197 0.158 0.461 0.929 0.500 CA 1.478 15 residues pruned to eliminate duplicates Z: 15 9.946 1.988 0.301 0.561 0.857 0.357 CA 1.130 12 residues pruned to eliminate duplicates Z: 18 20.037 2.240 0.350 0.806 0.941 0.647 CA 1.308 20 residues pruned to eliminate duplicates Z: 14 11.247 2.209 0.180 0.821 0.769 0.462 CA 1.177 14 residues pruned to eliminate duplicates Z: 17 12.915 1.953 0.517 0.583 0.812 0.375 CA 1.239 15 residues pruned to eliminate duplicates Z: 7 4.740 1.563 0.806 0.621 0.833 0.500 CA 0.734 7 residues pruned to eliminate duplicates Z: 6 5.378 1.908 0.468 0.564 0.800 0.600 CA 1.009 6 residues pruned to eliminate duplicates Z: 13 14.311 2.129 0.554 0.660 0.917 0.583 CA 1.174 14 residues pruned to eliminate duplicates Z: 6 7.149 1.595 0.537 0.855 1.000 0.800 CA 0.962 6 residues pruned to eliminate duplicates Z: 30 19.116 2.163 0.292 0.628 0.897 0.517 CA 1.257 28 residues pruned to eliminate duplicates Z: 26 24.371 2.213 0.539 0.832 0.960 0.480 CA 1.119 26 residues pruned to eliminate duplicates Z: 11 13.198 2.391 0.315 0.745 0.800 0.500 CB 1.332 11 residues pruned to eliminate duplicates Z: 16 7.649 2.175 0.122 0.408 0.733 0.400 CA 1.216 16 residues pruned to eliminate duplicates Z: 7 5.495 2.409 -0.013 0.642 0.667 0.333 CB 1.239 7 residues pruned to eliminate duplicates Z: 19 15.430 2.321 0.213 0.581 0.833 0.389 CA 1.434 19 residues pruned to eliminate duplicates Z: 29 19.068 2.170 0.401 0.704 0.821 0.500 CA 1.198 29 residues pruned to eliminate duplicates Z: 14 17.963 2.218 0.840 0.735 0.923 0.462 CA 1.071 14 residues pruned to eliminate duplicates Z: 23 26.702 2.234 0.726 0.807 0.955 0.591 CA 1.183 23 residues pruned to eliminate duplicates Z: 18 21.784 2.128 0.838 0.846 0.882 0.412 CA 1.138 18 residues pruned to eliminate duplicates Z: 22 19.689 2.180 0.548 0.732 0.857 0.381 CA 1.205 22 residues pruned to eliminate duplicates Z: 31 21.456 2.182 0.462 0.598 0.833 0.367 CA 1.343 31 residues pruned to eliminate duplicates Z: 22 26.506 2.231 0.655 0.822 0.905 0.667 CA 1.310 23 residues pruned to eliminate duplicates Z: 24 27.219 2.206 0.784 0.842 0.957 0.391 CA 1.124 24 residues pruned to eliminate duplicates Z: 19 22.342 2.101 0.879 0.803 0.889 0.611 CA 1.152 19 residues pruned to eliminate duplicates Z: 11 11.350 2.134 0.290 0.795 0.900 0.600 CA 1.119 11 residues pruned to eliminate duplicates Z: 21 20.357 2.176 0.729 0.784 0.750 0.400 CA 1.257 21 residues pruned to eliminate duplicates Z: 18 22.765 2.157 0.922 0.818 0.941 0.529 CA 1.074 18 residues pruned to eliminate duplicates Z: 39 26.415 2.213 0.435 0.665 0.842 0.421 CA 1.375 39 residues pruned to eliminate duplicates Z: 36 29.418 2.252 0.463 0.723 0.914 0.571 CA 1.349 36 residues pruned to eliminate duplicates Z: 36 20.818 2.201 0.359 0.553 0.829 0.571 CA 1.348 36 residues pruned to eliminate duplicates Z: 9 7.666 1.865 0.378 0.629 0.750 0.625 N 1.245 9 residues pruned to eliminate duplicates Z: 37 24.139 2.215 0.438 0.709 0.750 0.500 CA 1.393 37 residues pruned to eliminate duplicates Z: 22 30.462 2.220 0.883 0.810 0.905 0.333 CA 1.342 22 residues pruned to eliminate duplicates Z: 13 18.193 2.070 0.626 0.810 0.917 0.750 CA 1.299 13 residues pruned to eliminate duplicates Z: 23 26.743 2.119 0.841 0.786 0.909 0.409 CA 1.250 23 residues pruned to eliminate duplicates Z: 11 7.578 2.050 0.237 0.322 0.800 0.400 CB 1.437 11 residues pruned to eliminate duplicates Z: 32 15.939 2.161 0.009 0.387 0.903 0.452 CA 1.637 32 residues pruned to eliminate duplicates Z: 28 15.417 2.218 0.088 0.348 0.926 0.481 CA 1.566 28 residues pruned to eliminate duplicates Z: 9 5.861 2.013 0.102 0.409 0.875 0.375 CB 1.174 9 residues pruned to eliminate duplicates Z: 29 12.216 2.152 -0.019 0.350 0.857 0.571 CA 1.500 29 residues pruned to eliminate duplicates Z: 9 6.297 2.123 0.014 0.328 0.875 0.375 CA 1.427 9 residues pruned to eliminate duplicates Z: 29 14.818 2.239 0.035 0.424 0.857 0.321 CA 1.527 29 residues pruned to eliminate duplicates Z: 9 6.330 2.182 -0.094 0.376 0.875 0.125 CB 1.477 9 residues pruned to eliminate duplicates Z: 30 15.491 2.126 0.186 0.428 0.862 0.552 CA 1.425 30 residues pruned to eliminate duplicates Z: 24 11.668 2.122 0.136 0.413 0.826 0.565 CA 1.337 24 residues pruned to eliminate duplicates Z: 24 15.057 2.257 0.087 0.406 0.913 0.609 CA 1.547 24 residues pruned to eliminate duplicates Z: 7 3.631 1.692 0.016 0.412 1.000 0.667 CA 0.945 7 residues pruned to eliminate duplicates Z: 30 15.521 2.131 0.269 0.356 0.862 0.414 CA 1.445 30 residues pruned to eliminate duplicates Z: 6 4.726 2.040 -0.046 0.513 0.800 0.200 CB 1.340 6 residues pruned to eliminate duplicates Z: 24 15.648 2.231 0.110 0.438 0.957 0.565 CA 1.468 24 residues pruned to eliminate duplicates Z: 6 5.475 1.901 0.120 0.559 1.000 0.600 CA 1.086 6 residues pruned to eliminate duplicates Z: 18 15.652 2.266 0.067 0.596 0.941 0.647 CA 1.523 18 residues pruned to eliminate duplicates Z: 30 16.411 2.218 0.084 0.390 0.931 0.414 CA 1.531 30 residues pruned to eliminate duplicates Z: 24 11.583 2.126 -0.016 0.431 0.826 0.522 CA 1.501 24 residues pruned to eliminate duplicates Z: 12 8.635 2.141 0.419 0.452 0.636 0.364 CA 1.415 10 residues pruned to eliminate duplicates Z: 8 7.540 1.948 0.009 0.807 0.857 0.571 N 1.295 8 residues pruned to eliminate duplicates Z: 15 13.587 2.271 0.105 0.444 0.929 0.500 N 1.652 12 residues pruned to eliminate duplicates Z: 9 8.713 2.011 0.276 0.559 0.875 0.625 N 1.295 9 residues pruned to eliminate duplicates Z: 11 9.772 1.939 0.190 0.683 0.900 0.900 N 1.257 9 residues pruned to eliminate duplicates Z: 6 5.701 2.036 -0.006 0.273 1.000 0.400 CB 1.631 6 residues pruned to eliminate duplicates Z: 7 7.716 2.324 0.048 0.316 0.833 0.500 CB 1.902 6 residues pruned to eliminate duplicates Z: 7 5.375 1.466 0.308 0.731 0.833 0.833 CA 1.115 7 residues pruned to eliminate duplicates Z: 9 9.265 2.109 0.065 0.347 1.000 0.500 N 1.723 6 residues pruned to eliminate duplicates Z: 6 9.683 2.132 0.453 0.343 1.000 0.600 CA 1.659 6 residues pruned to eliminate duplicates Z: 7 3.984 1.833 0.174 0.356 0.667 0.500 CB 1.324 7 residues pruned to eliminate duplicates 120 residues left after pruning, divided into chains as follows: A: 17 B: 21 C: 38 D: 31 E: 13 CC for partial structure against native data = 11.30 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.645, Connect. = 0.723 for dens.mod. cycle 1 = 0.300, Contrast = 0.685, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.779, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.793, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.797, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.798, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.798, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.796, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.794, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.792, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1531 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 178 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 14.513 2.393 0.620 0.833 0.857 0.714 CB 1.238 B: 12 13.539 2.240 0.146 0.821 0.909 0.636 CA 1.324 C: 11 9.847 2.105 0.100 0.807 0.800 0.700 CA 1.286 11 residues pruned to eliminate duplicates D: 8 7.161 1.977 0.205 0.823 0.857 0.429 CA 1.002 E: 24 12.949 2.154 0.071 0.427 0.913 0.522 CA 1.383 F: 14 13.630 1.884 0.480 0.759 0.846 0.462 CB 1.273 12 residues pruned to eliminate duplicates G: 9 10.675 2.140 0.152 0.792 0.750 0.500 N 1.580 16 residues pruned to eliminate duplicates H: 12 12.907 2.075 0.475 0.829 0.909 0.727 CA 1.053 12 residues pruned to eliminate duplicates I: 12 15.463 2.132 0.507 0.784 0.909 0.545 CA 1.243 J: 24 10.441 2.180 0.072 0.384 0.826 0.435 CA 1.276 24 residues pruned to eliminate duplicates K: 15 14.637 2.073 0.706 0.873 0.786 0.500 CA 1.026 12 residues pruned to eliminate duplicates L: 7 2.789 1.806 -0.162 0.499 0.667 0.667 CB 1.129 M: 10 14.225 2.300 -0.039 0.842 1.000 0.556 CB 1.599 10 residues pruned to eliminate duplicates N: 10 12.145 2.167 0.257 0.532 1.000 0.556 CA 1.440 O: 26 20.716 2.035 0.359 0.867 0.960 0.600 CA 1.142 24 residues pruned to eliminate duplicates P: 12 15.461 2.187 0.279 0.820 1.000 0.636 CA 1.263 12 residues pruned to eliminate duplicates Q: 10 9.437 1.984 0.227 0.751 0.889 0.778 CB 1.162 10 residues pruned to eliminate duplicates R: 17 14.533 2.116 0.253 0.496 0.938 0.438 CA 1.468 9 residues pruned to eliminate duplicates S: 6 2.293 1.711 -0.195 0.296 0.800 0.600 CA 1.169 6 residues pruned to eliminate duplicates T: 12 14.075 1.807 0.667 0.699 0.909 0.545 CA 1.293 12 residues pruned to eliminate duplicates U: 12 11.302 2.139 0.032 0.829 0.909 0.455 CA 1.277 12 residues pruned to eliminate duplicates V: 9 4.621 1.948 0.226 0.405 0.625 0.375 N 1.210 W: 18 7.586 2.195 -0.032 0.343 0.706 0.529 CA 1.455 18 residues pruned to eliminate duplicates X: 24 11.715 2.134 0.068 0.363 0.870 0.565 CA 1.428 24 residues pruned to eliminate duplicates Y: 7 7.256 1.738 0.281 0.766 0.833 0.500 CB 1.261 7 residues pruned to eliminate duplicates Z: 15 13.412 2.130 0.167 0.559 0.929 0.714 CB 1.467 14 residues pruned to eliminate duplicates Z: 25 19.865 2.121 0.305 0.870 0.958 0.750 CA 1.116 24 residues pruned to eliminate duplicates Z: 8 8.758 1.853 -0.019 0.672 1.000 0.429 CB 1.554 Z: 21 12.721 2.078 0.401 0.488 0.700 0.300 CA 1.414 18 residues pruned to eliminate duplicates Z: 11 7.142 1.760 0.415 0.322 0.800 0.300 C 1.380 Z: 10 5.295 2.134 -0.062 0.454 0.778 0.667 N 1.188 10 residues pruned to eliminate duplicates Z: 13 12.922 2.032 0.648 0.722 0.833 0.417 CA 1.094 13 residues pruned to eliminate duplicates Z: 10 7.865 2.136 0.329 0.485 0.778 0.444 N 1.205 10 residues pruned to eliminate duplicates Z: 25 16.305 2.077 0.412 0.803 0.875 0.500 CA 0.996 25 residues pruned to eliminate duplicates Z: 15 10.805 2.165 -0.020 0.587 0.929 0.714 CA 1.348 15 residues pruned to eliminate duplicates Z: 6 4.056 1.747 0.373 0.530 1.000 0.600 CB 0.734 Z: 31 13.925 2.129 0.044 0.387 0.867 0.433 CB 1.487 25 residues pruned to eliminate duplicates Z: 15 16.467 1.904 0.453 0.896 1.000 0.786 CA 1.139 15 residues pruned to eliminate duplicates Z: 22 24.540 2.178 0.701 0.864 0.952 0.810 CA 1.112 22 residues pruned to eliminate duplicates Z: 19 13.908 2.108 0.294 0.448 0.833 0.389 CA 1.521 18 residues pruned to eliminate duplicates Z: 6 7.883 1.860 0.347 0.873 1.000 1.000 CA 1.025 Z: 10 5.639 1.948 -0.109 0.449 0.889 0.444 CB 1.283 10 residues pruned to eliminate duplicates Z: 8 10.341 1.829 0.595 0.634 1.000 0.714 CA 1.181 Z: 8 5.563 1.977 0.075 0.349 1.000 0.286 N 1.166 8 residues pruned to eliminate duplicates Z: 23 12.552 2.095 -0.056 0.474 0.909 0.636 CA 1.528 23 residues pruned to eliminate duplicates Z: 6 2.505 1.610 -0.069 0.419 1.000 0.200 N 0.813 6 residues pruned to eliminate duplicates Z: 11 9.366 1.716 0.315 0.637 1.000 0.400 N 1.155 6 residues pruned to eliminate duplicates Z: 22 19.563 2.024 0.604 0.810 0.810 0.333 CA 1.240 22 residues pruned to eliminate duplicates Z: 8 7.447 2.163 0.348 0.284 0.857 0.286 CA 1.436 8 residues pruned to eliminate duplicates 6 1.850 1.369 0.861 0.292 0.800 0.400 CB 0.512 ? Z: 14 13.331 1.996 0.480 0.734 0.846 0.615 CA 1.199 14 residues pruned to eliminate duplicates Z: 6 2.687 1.577 -0.070 0.640 0.800 0.600 C 0.899 Z: 6 12.212 2.072 0.252 0.788 1.000 0.800 CA 1.634 6 residues pruned to eliminate duplicates Z: 20 13.176 2.062 0.342 0.424 0.842 0.421 CA 1.403 20 residues pruned to eliminate duplicates Z: 7 6.218 1.844 0.064 0.738 0.833 0.500 CB 1.255 7 residues pruned to eliminate duplicates Z: 6 5.376 1.681 0.351 0.746 1.000 1.000 CA 0.850 Z: 7 4.049 1.605 0.778 0.247 0.667 0.500 C 1.164 Z: 18 16.328 2.196 0.448 0.513 0.824 0.353 CA 1.494 18 residues pruned to eliminate duplicates Z: 19 9.235 2.016 0.062 0.399 0.889 0.556 CA 1.272 19 residues pruned to eliminate duplicates Z: 6 2.871 1.707 -0.334 0.625 1.000 0.600 C 1.003 Z: 8 9.167 2.021 0.068 0.704 1.000 0.857 CA 1.334 8 residues pruned to eliminate duplicates Z: 12 13.486 2.047 0.525 0.832 0.909 0.636 CA 1.076 12 residues pruned to eliminate duplicates Z: 18 10.301 2.109 -0.061 0.489 0.941 0.765 CA 1.355 18 residues pruned to eliminate duplicates Z: 20 23.054 2.247 0.704 0.846 0.895 0.632 CA 1.147 20 residues pruned to eliminate duplicates Z: 10 7.984 2.049 -0.160 0.593 1.000 0.556 CB 1.415 10 residues pruned to eliminate duplicates Z: 20 24.688 2.194 0.830 0.887 0.895 0.368 CA 1.136 20 residues pruned to eliminate duplicates Z: 10 5.705 2.131 -0.127 0.536 0.778 0.667 N 1.269 10 residues pruned to eliminate duplicates Z: 12 6.158 1.752 0.186 0.331 0.818 0.364 CB 1.314 12 residues pruned to eliminate duplicates Z: 6 3.635 1.461 0.315 0.383 0.800 0.600 O 1.197 4 residues pruned to eliminate duplicates Z: 20 12.178 1.910 0.406 0.489 0.842 0.368 CA 1.250 20 residues pruned to eliminate duplicates Z: 16 7.176 2.078 0.137 0.384 0.733 0.533 CA 1.209 18 residues pruned to eliminate duplicates Z: 7 7.124 1.906 0.047 0.484 1.000 0.667 CA 1.481 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 6.489 2.205 0.401 0.351 0.750 0.500 CA 1.164 9 residues pruned to eliminate duplicates Z: 18 15.105 2.140 0.407 0.475 0.941 0.353 CA 1.326 18 residues pruned to eliminate duplicates Z: 19 15.883 2.130 0.391 0.435 0.944 0.444 CA 1.430 18 residues pruned to eliminate duplicates Z: 18 18.178 2.141 0.392 0.494 0.941 0.412 CA 1.580 18 residues pruned to eliminate duplicates Z: 18 17.586 2.188 0.405 0.494 1.000 0.353 CA 1.397 19 residues pruned to eliminate duplicates Z: 18 17.536 2.165 0.451 0.495 0.941 0.353 CA 1.445 18 residues pruned to eliminate duplicates Z: 18 15.053 2.102 0.251 0.542 0.941 0.412 N 1.415 18 residues pruned to eliminate duplicates Z: 19 15.006 2.110 0.339 0.483 0.889 0.444 N 1.433 19 residues pruned to eliminate duplicates Z: 17 16.187 2.136 0.344 0.552 0.875 0.375 N 1.532 17 residues pruned to eliminate duplicates Z: 19 17.315 2.069 0.442 0.480 0.944 0.389 N 1.478 19 residues pruned to eliminate duplicates Z: 18 18.465 2.165 0.536 0.517 0.941 0.353 CA 1.407 18 residues pruned to eliminate duplicates Z: 18 16.725 2.113 0.405 0.521 0.882 0.471 CA 1.516 18 residues pruned to eliminate duplicates Z: 18 15.170 2.159 0.384 0.468 0.882 0.294 CA 1.441 18 residues pruned to eliminate duplicates Z: 18 15.952 2.126 0.263 0.528 1.000 0.529 CA 1.401 18 residues pruned to eliminate duplicates Z: 18 18.234 2.194 0.368 0.486 0.941 0.353 N 1.588 18 residues pruned to eliminate duplicates Z: 14 12.518 2.315 0.099 0.671 0.846 0.615 CA 1.377 14 residues pruned to eliminate duplicates Z: 22 25.346 2.201 0.500 0.607 0.952 0.619 CA 1.589 29 residues pruned to eliminate duplicates Z: 9 17.165 2.249 0.468 0.839 0.875 0.750 CA 1.569 9 residues pruned to eliminate duplicates Z: 15 14.520 2.198 0.337 0.620 1.000 0.500 CA 1.178 15 residues pruned to eliminate duplicates Z: 18 11.228 2.108 0.441 0.565 0.941 0.588 CA 0.894 18 residues pruned to eliminate duplicates Z: 24 14.918 2.061 0.322 0.521 0.870 0.435 CA 1.286 24 residues pruned to eliminate duplicates Z: 23 15.971 2.134 0.248 0.574 0.818 0.545 CB 1.454 23 residues pruned to eliminate duplicates Z: 13 11.685 2.262 0.226 0.520 0.750 0.500 CA 1.590 13 residues pruned to eliminate duplicates Z: 14 14.739 2.334 0.205 0.635 0.923 0.462 CA 1.388 14 residues pruned to eliminate duplicates Z: 22 18.572 2.199 0.393 0.620 0.810 0.476 CA 1.458 22 residues pruned to eliminate duplicates Z: 15 10.593 2.127 0.458 0.544 0.643 0.429 CA 1.361 15 residues pruned to eliminate duplicates Z: 14 7.804 2.067 0.349 0.565 0.692 0.462 CA 1.053 14 residues pruned to eliminate duplicates Z: 22 16.588 2.146 0.428 0.655 0.762 0.476 CA 1.342 22 residues pruned to eliminate duplicates Z: 23 17.909 2.083 0.575 0.586 0.909 0.545 CA 1.179 23 residues pruned to eliminate duplicates Z: 23 17.355 2.092 0.456 0.559 0.909 0.591 CA 1.262 23 residues pruned to eliminate duplicates Z: 23 17.649 2.137 0.314 0.583 0.864 0.545 CA 1.433 23 residues pruned to eliminate duplicates Z: 22 20.555 2.168 0.544 0.628 0.905 0.571 CA 1.313 22 residues pruned to eliminate duplicates Z: 23 19.262 2.139 0.408 0.637 0.955 0.455 CA 1.257 23 residues pruned to eliminate duplicates Z: 11 8.700 1.779 0.577 0.392 0.800 0.300 N 1.375 7 residues pruned to eliminate duplicates Z: 27 19.079 2.149 0.443 0.777 0.885 0.615 CA 1.068 27 residues pruned to eliminate duplicates Z: 11 8.957 2.362 0.289 0.518 0.700 0.400 CA 1.306 11 residues pruned to eliminate duplicates Z: 22 13.346 2.252 0.009 0.599 0.857 0.429 CB 1.360 21 residues pruned to eliminate duplicates Z: 23 21.463 2.198 0.381 0.841 0.909 0.500 CA 1.237 23 residues pruned to eliminate duplicates Z: 11 14.888 2.368 0.543 0.729 0.900 0.600 CB 1.165 11 residues pruned to eliminate duplicates Z: 24 13.881 2.161 0.103 0.469 0.826 0.522 CB 1.517 22 residues pruned to eliminate duplicates Z: 25 25.212 2.137 0.408 0.861 0.958 0.750 CA 1.311 25 residues pruned to eliminate duplicates Z: 36 19.528 2.024 0.413 0.600 0.800 0.486 CA 1.312 36 residues pruned to eliminate duplicates Z: 14 15.628 2.120 0.676 0.758 0.846 0.615 CA 1.146 14 residues pruned to eliminate duplicates Z: 14 17.425 2.033 1.199 0.754 0.846 0.308 CA 1.018 14 residues pruned to eliminate duplicates Z: 14 16.973 2.146 0.963 0.770 0.769 0.538 CA 1.144 14 residues pruned to eliminate duplicates Z: 22 24.773 2.174 0.692 0.812 0.905 0.286 CA 1.238 22 residues pruned to eliminate duplicates Z: 21 24.113 2.113 0.800 0.884 1.000 0.400 CA 1.024 21 residues pruned to eliminate duplicates Z: 18 20.021 2.129 0.809 0.849 0.882 0.412 CA 1.059 18 residues pruned to eliminate duplicates Z: 20 22.432 2.168 0.695 0.792 0.842 0.316 CA 1.288 20 residues pruned to eliminate duplicates Z: 20 21.014 2.162 0.863 0.750 0.789 0.316 CA 1.212 20 residues pruned to eliminate duplicates Z: 19 18.054 2.085 0.753 0.776 0.778 0.333 CA 1.173 19 residues pruned to eliminate duplicates Z: 14 15.145 2.144 0.467 0.689 0.923 0.462 CA 1.217 14 residues pruned to eliminate duplicates Z: 14 12.355 2.008 0.440 0.755 0.846 0.692 CA 1.116 14 residues pruned to eliminate duplicates Z: 22 31.709 2.203 0.934 0.837 0.952 0.524 CA 1.276 22 residues pruned to eliminate duplicates Z: 12 16.485 2.191 0.563 0.814 0.909 0.545 CA 1.214 12 residues pruned to eliminate duplicates Z: 23 23.845 2.120 0.784 0.775 0.818 0.364 CA 1.289 23 residues pruned to eliminate duplicates Z: 20 23.995 2.197 0.678 0.821 0.895 0.526 CA 1.264 20 residues pruned to eliminate duplicates Z: 19 20.399 2.151 0.887 0.807 0.833 0.444 CA 1.088 19 residues pruned to eliminate duplicates Z: 9 11.379 2.054 0.567 0.619 0.875 0.750 CB 1.276 9 residues pruned to eliminate duplicates Z: 6 3.589 1.604 0.756 0.357 0.800 0.400 CA 0.831 6 residues pruned to eliminate duplicates Z: 33 17.232 2.102 0.154 0.408 0.938 0.438 CA 1.475 32 residues pruned to eliminate duplicates Z: 7 3.788 1.870 -0.298 0.470 0.833 0.333 CA 1.457 7 residues pruned to eliminate duplicates Z: 29 15.813 2.239 0.042 0.453 0.857 0.500 CA 1.567 29 residues pruned to eliminate duplicates Z: 30 18.178 2.213 0.084 0.448 0.931 0.586 CA 1.594 32 residues pruned to eliminate duplicates Z: 6 6.252 1.923 0.136 0.545 1.000 0.800 CB 1.224 6 residues pruned to eliminate duplicates Z: 24 16.261 2.233 0.209 0.440 0.913 0.652 CA 1.464 23 residues pruned to eliminate duplicates Z: 8 4.020 1.807 0.266 0.430 0.857 0.429 CB 0.833 8 residues pruned to eliminate duplicates Z: 18 13.492 2.047 0.449 0.493 0.765 0.471 CA 1.453 17 residues pruned to eliminate duplicates Z: 7 6.303 1.877 0.201 0.791 0.833 0.667 CA 1.061 7 residues pruned to eliminate duplicates Z: 17 13.628 2.147 0.190 0.482 0.875 0.438 CA 1.552 19 residues pruned to eliminate duplicates Z: 9 7.075 1.905 0.335 0.564 0.875 0.500 N 1.057 9 residues pruned to eliminate duplicates Z: 15 11.981 2.194 0.270 0.444 0.786 0.500 CA 1.550 15 residues pruned to eliminate duplicates Z: 14 15.020 2.317 0.254 0.463 0.846 0.462 N 1.759 14 residues pruned to eliminate duplicates Z: 8 9.128 2.016 0.561 0.307 0.857 0.000 N 1.586 8 residues pruned to eliminate duplicates Z: 8 8.046 2.090 -0.025 0.342 1.000 0.571 CA 1.773 8 residues pruned to eliminate duplicates Z: 10 8.480 1.997 0.041 0.322 1.000 0.556 CA 1.653 10 residues pruned to eliminate duplicates Z: 7 4.310 1.931 0.077 0.370 0.833 0.500 CB 1.167 7 residues pruned to eliminate duplicates Z: 8 2.260 1.669 0.061 0.195 0.571 0.429 CB 1.216 8 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 16 B: 22 C: 40 D: 31 E: 10 CC for partial structure against native data = 11.31 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.636, Connect. = 0.718 for dens.mod. cycle 1 = 0.300, Contrast = 0.680, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.776, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.791, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.796, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.797, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.797, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.796, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.794, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.793, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1543 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 179 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 20.782 2.196 0.125 0.865 0.957 0.826 CA 1.343 B: 16 15.022 2.012 0.328 0.767 0.867 0.467 CA 1.322 C: 11 14.431 2.223 0.254 0.801 1.000 0.500 CA 1.259 8 residues pruned to eliminate duplicates D: 22 15.786 2.107 0.205 0.500 0.905 0.476 CB 1.500 E: 13 12.448 2.202 0.244 0.829 0.833 0.583 CA 1.185 12 residues pruned to eliminate duplicates F: 18 17.902 2.160 0.159 0.861 0.882 0.588 CB 1.444 18 residues pruned to eliminate duplicates G: 8 4.122 1.616 -0.148 0.736 1.000 0.857 CA 0.915 7 residues pruned to eliminate duplicates H: 13 17.924 2.103 0.522 0.865 1.000 0.750 CA 1.185 12 residues pruned to eliminate duplicates I: 7 9.860 2.382 0.282 0.869 0.833 0.333 CA 1.156 7 residues pruned to eliminate duplicates J: 28 16.302 2.153 0.135 0.419 0.889 0.481 CA 1.571 19 residues pruned to eliminate duplicates K: 6 6.670 2.458 0.154 0.777 0.600 0.600 CB 1.373 6 residues pruned to eliminate duplicates L: 19 15.323 2.011 0.300 0.559 0.944 0.556 CA 1.382 M: 12 13.357 2.080 0.186 0.832 1.000 0.727 CA 1.226 12 residues pruned to eliminate duplicates N: 18 12.961 2.108 0.388 0.480 0.882 0.471 CA 1.243 18 residues pruned to eliminate duplicates O: 12 18.086 2.113 0.777 0.787 0.909 0.636 CA 1.241 12 residues pruned to eliminate duplicates P: 12 17.501 2.104 0.739 0.834 0.909 0.545 CA 1.190 12 residues pruned to eliminate duplicates Q: 17 14.740 2.173 0.371 0.490 0.812 0.438 CA 1.538 18 residues pruned to eliminate duplicates R: 12 16.655 2.173 0.501 0.882 1.000 1.000 CA 1.114 12 residues pruned to eliminate duplicates S: 7 6.013 1.762 0.311 0.497 0.833 0.500 CA 1.278 6 residues pruned to eliminate duplicates T: 8 3.497 1.610 0.015 0.365 0.857 0.571 CB 1.091 U: 18 17.306 2.063 0.329 0.557 1.000 0.588 CA 1.448 18 residues pruned to eliminate duplicates V: 6 3.876 1.620 0.053 0.549 1.000 0.600 CB 0.969 W: 18 16.080 2.215 0.153 0.780 0.824 0.529 CB 1.448 18 residues pruned to eliminate duplicates X: 15 16.154 2.120 0.586 0.530 0.929 0.500 CA 1.343 15 residues pruned to eliminate duplicates Y: 32 15.675 2.027 0.132 0.413 0.903 0.516 CB 1.488 32 residues pruned to eliminate duplicates Z: 6 10.200 1.945 0.319 0.777 1.000 0.400 CA 1.392 6 residues pruned to eliminate duplicates Z: 10 8.993 2.029 -0.085 0.690 1.000 1.000 CA 1.357 10 residues pruned to eliminate duplicates 6 1.082 1.336 0.173 0.348 0.600 0.400 CA 0.606 ? Z: 7 9.920 1.766 0.224 0.852 1.000 0.500 N 1.384 7 residues pruned to eliminate duplicates Z: 6 3.156 1.738 -0.331 0.626 0.800 0.600 N 1.348 Z: 10 8.378 1.794 0.474 0.703 1.000 0.667 CA 0.878 Z: 20 12.611 2.025 0.186 0.467 0.895 0.684 N 1.393 20 residues pruned to eliminate duplicates Z: 8 7.963 1.590 0.517 0.608 1.000 0.857 CA 1.126 Z: 14 5.333 1.869 0.013 0.223 0.769 0.462 CA 1.405 14 residues pruned to eliminate duplicates Z: 23 15.155 2.132 0.123 0.481 0.909 0.591 CA 1.512 23 residues pruned to eliminate duplicates Z: 6 6.591 2.079 0.432 0.519 0.600 0.600 N 1.619 7 residues pruned to eliminate duplicates Z: 20 16.401 2.074 0.366 0.817 0.947 0.632 CA 1.065 20 residues pruned to eliminate duplicates Z: 12 12.554 1.963 0.319 0.819 1.000 0.727 CA 1.108 12 residues pruned to eliminate duplicates Z: 9 4.644 1.562 0.249 0.419 0.875 0.500 CB 1.047 6 residues pruned to eliminate duplicates Z: 23 18.229 2.121 0.197 0.848 0.955 0.545 CA 1.190 23 residues pruned to eliminate duplicates Z: 14 7.668 1.902 0.282 0.488 0.769 0.462 CA 1.147 14 residues pruned to eliminate duplicates Z: 8 5.779 1.793 0.287 0.568 0.857 0.571 CA 1.034 8 residues pruned to eliminate duplicates Z: 6 4.710 1.436 0.894 0.554 1.000 0.600 CA 0.735 Z: 11 7.119 2.097 0.114 0.452 0.900 0.600 N 1.125 Z: 16 19.094 2.000 0.621 0.845 1.000 0.400 CA 1.131 16 residues pruned to eliminate duplicates 6 1.753 1.730 0.213 0.485 0.800 0.400 CB 0.474 ? Z: 24 14.645 2.120 0.194 0.435 0.826 0.609 CA 1.562 24 residues pruned to eliminate duplicates Z: 23 24.185 1.964 0.769 0.860 0.909 0.591 CB 1.201 25 residues pruned to eliminate duplicates Z: 23 22.902 2.118 0.536 0.811 0.864 0.455 CA 1.326 18 residues pruned to eliminate duplicates Z: 25 19.170 2.066 0.416 0.854 0.792 0.500 CA 1.247 25 residues pruned to eliminate duplicates Z: 7 6.411 2.033 0.057 0.492 0.833 0.500 CA 1.474 7 residues pruned to eliminate duplicates Z: 9 4.638 1.711 0.216 0.704 0.750 0.500 CA 0.873 9 residues pruned to eliminate duplicates Z: 13 9.155 1.966 0.694 0.686 0.750 0.333 CA 0.892 13 residues pruned to eliminate duplicates Z: 17 15.558 2.174 0.076 0.545 1.000 0.750 CB 1.591 16 residues pruned to eliminate duplicates Z: 10 9.769 1.979 0.200 0.492 1.000 0.444 CB 1.384 9 residues pruned to eliminate duplicates Z: 17 13.693 2.152 0.356 0.514 0.875 0.438 CA 1.323 17 residues pruned to eliminate duplicates Z: 20 23.364 2.163 0.633 0.859 0.947 0.474 CA 1.179 20 residues pruned to eliminate duplicates Z: 19 7.484 2.059 0.108 0.326 0.778 0.444 CA 1.204 9 residues pruned to eliminate duplicates Z: 32 15.518 2.176 0.087 0.402 0.839 0.452 N 1.557 32 residues pruned to eliminate duplicates Z: 14 20.087 2.137 0.598 0.860 0.923 0.462 CA 1.300 14 residues pruned to eliminate duplicates Z: 26 20.057 2.091 0.236 0.876 1.000 0.720 CA 1.128 26 residues pruned to eliminate duplicates Z: 6 3.751 1.407 0.465 0.472 1.000 1.000 C 0.837 Z: 10 13.420 2.055 0.341 0.655 0.889 0.444 CA 1.581 10 residues pruned to eliminate duplicates Z: 21 16.937 2.065 0.554 0.830 0.800 0.500 CB 1.109 21 residues pruned to eliminate duplicates 7 1.620 1.529 0.165 0.256 0.833 0.500 CB 0.589 ? Z: 17 22.889 2.055 0.975 0.875 0.938 0.688 CA 1.093 17 residues pruned to eliminate duplicates Z: 9 3.889 1.608 0.082 0.397 0.750 0.625 N 1.174 8 residues pruned to eliminate duplicates Z: 14 9.244 2.033 0.084 0.591 0.923 0.462 CB 1.155 14 residues pruned to eliminate duplicates Z: 16 10.249 1.984 0.515 0.796 0.800 0.600 CA 0.849 16 residues pruned to eliminate duplicates Z: 9 7.945 2.163 0.173 0.585 0.875 0.625 N 1.166 9 residues pruned to eliminate duplicates Z: 22 10.220 2.049 0.008 0.441 0.905 0.476 CA 1.269 30 residues pruned to eliminate duplicates Z: 13 19.964 2.165 1.088 0.808 0.833 0.333 CA 1.170 13 residues pruned to eliminate duplicates Z: 7 5.288 1.940 0.269 0.694 0.667 0.333 N 1.102 7 residues pruned to eliminate duplicates Z: 8 6.839 1.845 0.104 0.732 1.000 0.857 CA 1.029 8 residues pruned to eliminate duplicates Z: 9 5.271 1.573 -0.029 0.668 1.000 0.750 N 1.045 5 residues pruned to eliminate duplicates Z: 12 9.330 2.132 0.055 0.778 0.818 0.545 CA 1.195 12 residues pruned to eliminate duplicates Z: 7 2.077 1.425 -0.032 0.395 0.667 0.333 CB 1.030 7 residues pruned to eliminate duplicates Z: 8 7.437 1.723 0.499 0.593 0.857 0.571 C 1.162 7 residues pruned to eliminate duplicates Z: 11 2.495 1.546 -0.102 0.319 0.700 0.600 CA 0.991 Z: 20 18.258 2.020 0.567 0.821 0.895 0.526 CA 1.120 20 residues pruned to eliminate duplicates Z: 15 10.676 1.958 0.197 0.467 0.857 0.786 CA 1.469 15 residues pruned to eliminate duplicates Z: 7 7.967 1.668 0.161 0.840 1.000 0.667 CB 1.254 7 residues pruned to eliminate duplicates Z: 25 22.537 2.101 0.529 0.870 1.000 0.583 CA 1.046 25 residues pruned to eliminate duplicates Z: 10 7.691 2.188 -0.100 0.448 0.889 0.667 CA 1.545 9 residues pruned to eliminate duplicates Z: 9 6.034 1.956 0.049 0.812 0.875 0.625 CA 0.905 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.944 1.593 0.489 0.316 0.833 0.500 CA 0.999 7 residues pruned to eliminate duplicates Z: 18 15.402 2.182 0.295 0.509 0.941 0.471 CA 1.391 18 residues pruned to eliminate duplicates Z: 20 15.542 2.094 0.457 0.453 0.895 0.263 CA 1.370 20 residues pruned to eliminate duplicates Z: 18 18.315 2.227 0.415 0.499 0.941 0.412 CA 1.499 18 residues pruned to eliminate duplicates Z: 8 12.694 2.068 0.533 0.556 1.000 0.429 CA 1.433 8 residues pruned to eliminate duplicates Z: 19 18.158 2.185 0.332 0.483 0.944 0.500 CA 1.584 18 residues pruned to eliminate duplicates Z: 8 11.921 1.839 0.567 0.751 1.000 0.429 CA 1.250 8 residues pruned to eliminate duplicates Z: 18 15.881 2.166 0.364 0.530 0.882 0.471 CA 1.434 18 residues pruned to eliminate duplicates Z: 18 18.600 2.156 0.444 0.517 1.000 0.353 CA 1.425 18 residues pruned to eliminate duplicates Z: 8 11.111 2.052 0.512 0.532 0.857 0.286 CA 1.530 8 residues pruned to eliminate duplicates Z: 17 17.001 2.147 0.342 0.535 1.000 0.438 CA 1.426 17 residues pruned to eliminate duplicates Z: 17 16.289 2.225 0.327 0.513 0.938 0.375 CA 1.452 17 residues pruned to eliminate duplicates Z: 14 16.311 2.282 0.303 0.552 0.923 0.692 CB 1.567 14 residues pruned to eliminate duplicates Z: 14 11.079 2.326 0.011 0.613 0.846 0.538 CA 1.387 14 residues pruned to eliminate duplicates Z: 14 17.128 2.270 0.257 0.640 0.923 0.615 CA 1.583 14 residues pruned to eliminate duplicates Z: 12 15.264 2.260 0.346 0.793 0.909 0.545 CA 1.288 12 residues pruned to eliminate duplicates Z: 20 13.532 2.259 0.079 0.674 0.842 0.474 CA 1.288 20 residues pruned to eliminate duplicates Z: 12 12.384 2.187 0.175 0.774 0.818 0.455 CA 1.394 12 residues pruned to eliminate duplicates Z: 15 15.564 2.222 0.204 0.592 1.000 0.429 CA 1.425 15 residues pruned to eliminate duplicates Z: 14 16.411 2.327 0.261 0.649 0.923 0.538 CA 1.463 14 residues pruned to eliminate duplicates Z: 14 16.154 2.320 0.127 0.654 1.000 0.308 CA 1.485 14 residues pruned to eliminate duplicates Z: 15 16.440 2.237 0.325 0.610 0.929 0.571 CA 1.439 15 residues pruned to eliminate duplicates Z: 7 5.393 1.953 0.016 0.642 1.000 0.667 CA 0.972 7 residues pruned to eliminate duplicates Z: 16 13.981 2.271 0.144 0.650 0.867 0.467 CA 1.394 16 residues pruned to eliminate duplicates Z: 23 17.806 2.196 0.344 0.561 0.818 0.591 CA 1.482 23 residues pruned to eliminate duplicates Z: 11 9.733 2.154 0.293 0.734 0.800 0.500 CA 1.120 11 residues pruned to eliminate duplicates Z: 23 14.445 2.133 0.321 0.597 0.773 0.591 CA 1.289 23 residues pruned to eliminate duplicates Z: 23 22.521 2.217 0.350 0.602 0.955 0.409 CA 1.525 22 residues pruned to eliminate duplicates Z: 19 20.571 2.195 0.524 0.726 0.833 0.500 CA 1.418 21 residues pruned to eliminate duplicates Z: 15 15.759 2.092 0.710 0.706 0.786 0.643 CA 1.243 15 residues pruned to eliminate duplicates Z: 6 4.635 1.858 0.437 0.174 0.800 0.400 CB 1.440 4 residues pruned to eliminate duplicates Z: 21 17.942 2.144 0.321 0.680 0.850 0.650 CA 1.413 21 residues pruned to eliminate duplicates Z: 19 7.700 2.149 0.018 0.335 0.722 0.500 CA 1.375 19 residues pruned to eliminate duplicates Z: 40 23.518 2.213 0.272 0.651 0.846 0.513 CA 1.374 40 residues pruned to eliminate duplicates Z: 6 2.940 1.448 0.576 0.372 1.000 0.800 CA 0.661 6 residues pruned to eliminate duplicates Z: 22 10.300 2.199 0.121 0.442 0.714 0.381 CA 1.356 22 residues pruned to eliminate duplicates Z: 17 10.485 2.187 0.064 0.398 0.875 0.500 CA 1.435 17 residues pruned to eliminate duplicates Z: 11 11.649 2.292 0.236 0.660 0.800 0.300 CA 1.401 11 residues pruned to eliminate duplicates Z: 6 2.798 1.970 0.131 0.400 0.800 0.400 CA 0.780 6 residues pruned to eliminate duplicates Z: 24 14.362 2.268 0.122 0.474 0.826 0.478 CA 1.463 24 residues pruned to eliminate duplicates Z: 15 13.692 2.192 0.171 0.876 0.857 0.786 CA 1.209 15 residues pruned to eliminate duplicates Z: 17 14.738 2.195 0.381 0.813 0.875 0.562 CA 1.058 17 residues pruned to eliminate duplicates Z: 24 11.759 2.223 0.117 0.423 0.783 0.478 CA 1.368 24 residues pruned to eliminate duplicates Z: 22 18.483 2.320 0.201 0.594 0.810 0.619 CA 1.634 22 residues pruned to eliminate duplicates Z: 21 12.753 2.309 0.049 0.554 0.900 0.400 CA 1.241 21 residues pruned to eliminate duplicates Z: 28 18.437 2.198 0.265 0.778 0.926 0.630 CA 1.078 28 residues pruned to eliminate duplicates Z: 23 22.848 2.123 0.605 0.791 0.955 0.591 CA 1.161 23 residues pruned to eliminate duplicates Z: 29 16.858 2.240 0.255 0.630 0.821 0.500 CA 1.221 29 residues pruned to eliminate duplicates Z: 16 15.708 2.086 0.705 0.791 0.867 0.667 CA 1.020 16 residues pruned to eliminate duplicates Z: 41 22.678 2.156 0.272 0.630 0.875 0.475 CA 1.322 41 residues pruned to eliminate duplicates Z: 30 26.032 2.115 0.657 0.741 0.931 0.483 CA 1.194 29 residues pruned to eliminate duplicates Z: 25 28.149 2.176 0.788 0.863 0.917 0.500 CA 1.182 28 residues pruned to eliminate duplicates Z: 13 12.247 1.993 0.492 0.714 0.917 0.417 CA 1.068 13 residues pruned to eliminate duplicates Z: 15 15.424 2.077 0.525 0.745 0.857 0.500 CA 1.220 13 residues pruned to eliminate duplicates Z: 12 10.320 1.866 0.540 0.760 1.000 0.636 CA 0.859 12 residues pruned to eliminate duplicates Z: 28 28.500 2.187 0.710 0.771 0.889 0.407 CA 1.297 28 residues pruned to eliminate duplicates Z: 15 15.220 2.011 0.584 0.731 0.929 0.571 CA 1.117 16 residues pruned to eliminate duplicates Z: 24 25.888 2.111 0.719 0.857 0.870 0.478 CA 1.260 24 residues pruned to eliminate duplicates Z: 21 22.550 2.067 0.860 0.756 0.900 0.350 CA 1.161 21 residues pruned to eliminate duplicates Z: 13 14.985 2.137 0.759 0.849 0.833 0.583 CA 1.024 13 residues pruned to eliminate duplicates Z: 37 21.716 2.165 0.415 0.642 0.778 0.444 CA 1.329 37 residues pruned to eliminate duplicates Z: 15 17.347 2.002 0.628 0.693 0.929 0.500 CA 1.284 15 residues pruned to eliminate duplicates Z: 10 4.635 2.028 -0.009 0.325 0.667 0.222 CB 1.398 10 residues pruned to eliminate duplicates Z: 32 15.849 2.136 0.100 0.379 0.871 0.516 CA 1.582 32 residues pruned to eliminate duplicates Z: 12 8.477 2.051 0.241 0.309 0.727 0.273 N 1.706 12 residues pruned to eliminate duplicates Z: 11 5.805 2.118 0.133 0.294 0.700 0.200 N 1.376 11 residues pruned to eliminate duplicates Z: 28 14.053 2.234 -0.024 0.378 0.926 0.407 N 1.526 28 residues pruned to eliminate duplicates Z: 9 6.412 2.133 0.029 0.306 0.875 0.125 CA 1.463 9 residues pruned to eliminate duplicates Z: 10 6.899 1.975 0.197 0.326 0.889 0.444 CB 1.325 10 residues pruned to eliminate duplicates Z: 25 14.220 2.210 0.027 0.364 0.917 0.542 N 1.615 26 residues pruned to eliminate duplicates Z: 6 6.328 2.020 0.300 0.357 1.000 0.400 CA 1.257 6 residues pruned to eliminate duplicates Z: 29 15.642 2.227 0.153 0.375 0.821 0.500 N 1.601 29 residues pruned to eliminate duplicates Z: 9 7.390 1.627 0.299 0.655 1.000 0.750 CB 1.070 9 residues pruned to eliminate duplicates Z: 19 13.275 2.019 0.313 0.495 0.889 0.556 CA 1.335 19 residues pruned to eliminate duplicates Z: 32 17.247 2.079 0.120 0.452 0.935 0.484 CA 1.494 32 residues pruned to eliminate duplicates Z: 7 7.958 2.055 0.018 0.615 1.000 0.833 CA 1.393 7 residues pruned to eliminate duplicates Z: 20 11.795 2.074 0.078 0.429 0.895 0.632 CA 1.456 20 residues pruned to eliminate duplicates Z: 19 17.498 2.185 0.183 0.542 1.000 0.611 CA 1.531 19 residues pruned to eliminate duplicates Z: 6 6.410 1.963 0.405 0.592 1.000 0.600 CB 0.953 6 residues pruned to eliminate duplicates Z: 24 14.726 2.166 0.087 0.473 0.913 0.609 CA 1.468 24 residues pruned to eliminate duplicates Z: 18 17.151 2.218 0.233 0.556 0.941 0.529 CB 1.531 19 residues pruned to eliminate duplicates Z: 7 7.431 2.077 0.163 0.838 0.833 0.833 CA 1.126 7 residues pruned to eliminate duplicates Z: 12 10.855 2.153 0.558 0.437 0.818 0.636 CA 1.273 10 residues pruned to eliminate duplicates Z: 8 7.699 1.866 0.318 0.759 1.000 0.429 CA 0.940 8 residues pruned to eliminate duplicates Z: 6 5.019 1.880 0.667 0.469 0.800 0.600 CA 0.924 6 residues pruned to eliminate duplicates Z: 13 9.333 2.044 0.432 0.469 0.667 0.500 CA 1.426 12 residues pruned to eliminate duplicates Z: 7 4.328 1.867 0.125 0.350 0.667 0.500 CA 1.485 7 residues pruned to eliminate duplicates 122 residues left after pruning, divided into chains as follows: A: 17 B: 23 C: 40 D: 31 E: 11 CC for partial structure against native data = 11.24 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.639, Connect. = 0.721 for dens.mod. cycle 1 = 0.300, Contrast = 0.679, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.775, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.789, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.794, Connect. = 0.764 for dens.mod. cycle 5 = 0.300, Contrast = 0.796, Connect. = 0.766 for dens.mod. cycle 6 = 0.300, Contrast = 0.796, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.795, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.794, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.792, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1566 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 172 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 11.423 2.057 0.296 0.762 0.727 0.545 CB 1.408 B: 13 13.641 2.078 0.476 0.778 0.917 0.500 CA 1.096 12 residues pruned to eliminate duplicates C: 32 15.017 2.108 0.161 0.353 0.839 0.452 N 1.540 D: 13 15.918 2.146 0.367 0.831 0.833 0.500 CA 1.412 12 residues pruned to eliminate duplicates E: 19 21.695 2.146 0.402 0.745 0.944 0.500 CA 1.446 13 residues pruned to eliminate duplicates F: 11 11.606 1.901 0.369 0.845 0.900 0.800 CA 1.165 G: 14 12.942 2.164 0.079 0.815 1.000 0.538 CA 1.169 14 residues pruned to eliminate duplicates H: 10 6.743 2.025 0.084 0.822 0.778 0.778 CA 0.996 9 residues pruned to eliminate duplicates I: 25 16.464 2.171 0.218 0.794 0.917 0.542 CA 1.071 11 residues pruned to eliminate duplicates J: 21 13.460 2.062 0.185 0.463 0.900 0.550 CB 1.422 21 residues pruned to eliminate duplicates K: 6 9.126 1.911 0.276 0.829 1.000 0.600 CB 1.259 6 residues pruned to eliminate duplicates L: 6 5.539 1.599 0.497 0.545 0.800 0.800 CB 1.238 M: 31 14.931 2.166 0.056 0.402 0.867 0.467 CB 1.524 32 residues pruned to eliminate duplicates N: 10 15.442 2.020 0.499 0.823 0.889 0.444 CA 1.446 10 residues pruned to eliminate duplicates O: 15 12.563 2.023 0.796 0.783 0.786 0.571 CA 0.917 16 residues pruned to eliminate duplicates P: 8 15.120 2.266 0.338 0.881 1.000 0.714 CA 1.365 8 residues pruned to eliminate duplicates Q: 8 13.705 2.290 0.376 0.859 0.857 0.571 CB 1.411 8 residues pruned to eliminate duplicates R: 8 6.682 2.283 0.285 0.382 0.714 0.571 CA 1.367 S: 7 4.321 1.931 -0.013 0.539 0.833 0.833 CA 1.069 7 residues pruned to eliminate duplicates T: 8 4.106 1.686 -0.041 0.337 0.857 0.429 CB 1.338 U: 8 5.992 1.945 0.466 0.506 0.571 0.429 N 1.382 8 residues pruned to eliminate duplicates V: 22 25.272 2.116 0.740 0.854 0.905 0.381 CA 1.223 21 residues pruned to eliminate duplicates W: 15 17.728 2.060 0.698 0.814 1.000 0.571 CA 1.031 15 residues pruned to eliminate duplicates X: 23 16.059 2.143 0.115 0.459 0.909 0.591 CB 1.643 23 residues pruned to eliminate duplicates Y: 24 14.646 2.162 0.156 0.435 0.826 0.609 CA 1.582 24 residues pruned to eliminate duplicates Z: 8 6.788 2.043 0.099 0.764 0.857 0.429 CA 1.054 8 residues pruned to eliminate duplicates Z: 21 25.189 2.159 0.812 0.873 0.900 0.250 CA 1.165 24 residues pruned to eliminate duplicates Z: 6 9.150 2.159 0.216 0.837 1.000 0.600 CB 1.165 6 residues pruned to eliminate duplicates Z: 8 10.282 2.072 0.253 0.560 1.000 0.714 N 1.413 6 residues pruned to eliminate duplicates Z: 13 14.434 2.046 0.741 0.828 0.917 0.500 CA 0.961 13 residues pruned to eliminate duplicates Z: 9 7.931 2.003 -0.018 0.741 0.875 0.750 CA 1.313 Z: 6 6.247 1.626 0.216 0.774 1.000 0.800 CA 1.109 6 residues pruned to eliminate duplicates Z: 8 9.552 1.662 0.529 0.792 1.000 0.143 CA 1.099 Z: 13 9.502 2.071 0.629 0.837 0.750 0.250 CA 0.811 13 residues pruned to eliminate duplicates Z: 19 18.871 2.223 0.535 0.858 0.889 0.611 CA 1.080 19 residues pruned to eliminate duplicates Z: 13 15.406 1.919 0.554 0.839 1.000 0.583 CA 1.114 13 residues pruned to eliminate duplicates Z: 9 5.317 2.010 0.024 0.379 0.750 0.375 N 1.386 9 residues pruned to eliminate duplicates Z: 6 8.728 2.009 0.480 0.683 1.000 0.800 N 1.110 Z: 22 14.845 2.205 0.225 0.547 0.905 0.476 CA 1.266 12 residues pruned to eliminate duplicates Z: 20 15.998 2.009 0.443 0.848 0.895 0.632 CA 1.049 20 residues pruned to eliminate duplicates Z: 18 16.186 2.209 0.163 0.607 0.882 0.588 CA 1.565 18 residues pruned to eliminate duplicates Z: 10 5.087 1.915 0.222 0.321 0.667 0.333 CA 1.324 9 residues pruned to eliminate duplicates Z: 6 5.397 1.680 0.403 0.444 0.800 0.600 CA 1.356 6 residues pruned to eliminate duplicates Z: 18 16.755 2.204 0.215 0.510 1.000 0.647 CA 1.502 18 residues pruned to eliminate duplicates Z: 16 14.729 2.276 0.047 0.530 0.933 0.667 CA 1.660 16 residues pruned to eliminate duplicates Z: 17 14.973 2.096 0.347 0.525 0.875 0.375 CA 1.478 18 residues pruned to eliminate duplicates Z: 20 26.392 2.139 0.788 0.897 1.000 0.474 CA 1.133 20 residues pruned to eliminate duplicates Z: 26 19.874 2.062 0.376 0.859 0.960 0.720 CA 1.074 26 residues pruned to eliminate duplicates Z: 16 9.467 1.947 0.596 0.552 0.733 0.533 CA 1.020 16 residues pruned to eliminate duplicates Z: 7 4.173 1.824 -0.252 0.688 1.000 0.833 C 1.051 Z: 10 14.204 1.785 0.733 0.810 1.000 0.778 N 1.169 10 residues pruned to eliminate duplicates Z: 6 6.217 1.838 0.740 0.561 0.800 0.200 CA 1.024 6 residues pruned to eliminate duplicates Z: 6 7.594 1.755 0.383 0.781 1.000 0.800 CB 1.092 6 residues pruned to eliminate duplicates Z: 8 5.366 1.836 -0.064 0.666 1.000 0.714 CA 1.012 8 residues pruned to eliminate duplicates Z: 9 13.051 2.219 0.209 0.740 0.875 0.625 CB 1.585 9 residues pruned to eliminate duplicates Z: 17 8.909 1.984 0.310 0.430 0.688 0.438 CB 1.340 16 residues pruned to eliminate duplicates Z: 17 10.926 2.084 0.155 0.478 0.938 0.438 CA 1.238 17 residues pruned to eliminate duplicates Z: 13 7.814 1.971 0.006 0.474 0.917 0.583 CA 1.274 12 residues pruned to eliminate duplicates Z: 7 5.731 1.662 0.486 0.512 0.833 0.500 CA 1.123 7 residues pruned to eliminate duplicates Z: 33 12.689 2.058 0.059 0.360 0.844 0.406 N 1.418 33 residues pruned to eliminate duplicates Z: 10 13.170 1.990 0.381 0.872 1.000 0.778 CA 1.165 10 residues pruned to eliminate duplicates Z: 11 13.409 2.285 0.168 0.903 0.900 0.700 CB 1.259 11 residues pruned to eliminate duplicates Z: 14 10.334 1.934 0.266 0.507 0.846 0.615 N 1.375 15 residues pruned to eliminate duplicates Z: 12 9.386 2.111 0.175 0.528 0.727 0.636 CB 1.527 12 residues pruned to eliminate duplicates Z: 24 12.710 1.899 0.404 0.409 0.783 0.522 CA 1.398 24 residues pruned to eliminate duplicates Z: 24 13.097 2.014 0.115 0.446 0.913 0.522 CA 1.408 24 residues pruned to eliminate duplicates Z: 36 22.294 2.181 0.387 0.708 0.829 0.400 CA 1.244 36 residues pruned to eliminate duplicates Z: 14 9.707 2.058 0.115 0.806 0.769 0.538 CB 1.168 14 residues pruned to eliminate duplicates Z: 22 14.845 2.060 0.061 0.521 1.000 0.619 CA 1.452 22 residues pruned to eliminate duplicates Z: 8 11.236 2.058 0.500 0.820 0.857 0.714 CA 1.216 8 residues pruned to eliminate duplicates Z: 8 8.669 1.706 0.568 0.570 1.000 0.714 CA 1.145 8 residues pruned to eliminate duplicates Z: 25 20.645 2.087 0.686 0.892 0.917 0.542 CA 0.938 25 residues pruned to eliminate duplicates Z: 10 3.630 1.731 0.575 0.170 0.778 0.444 CB 0.852 8 1.119 1.539 0.515 0.130 0.714 0.429 CB 0.403 ? 6 1.645 1.333 0.335 0.294 0.800 0.600 CB 0.650 ? Z: 6 4.168 1.767 -0.228 0.752 1.000 0.400 CB 1.091 Z: 7 4.173 1.624 0.500 0.384 0.667 0.500 CA 1.187 Using tripeptides from previous cycle as seeds Z: 6 4.449 1.779 0.406 0.467 1.000 0.600 CA 0.822 6 residues pruned to eliminate duplicates Z: 17 18.117 2.196 0.352 0.537 1.000 0.375 CA 1.471 23 residues pruned to eliminate duplicates Z: 7 5.146 1.916 0.442 0.454 0.667 0.333 CA 1.195 7 residues pruned to eliminate duplicates Z: 17 15.905 2.108 0.369 0.558 0.938 0.375 CA 1.389 17 residues pruned to eliminate duplicates Z: 7 14.427 2.036 0.476 0.766 1.000 0.500 CA 1.548 7 residues pruned to eliminate duplicates Z: 18 17.061 2.210 0.354 0.511 0.941 0.412 CA 1.454 18 residues pruned to eliminate duplicates Z: 6 8.714 1.816 0.839 0.717 0.800 0.400 CA 1.198 6 residues pruned to eliminate duplicates Z: 19 14.708 2.149 0.357 0.514 0.833 0.500 CA 1.407 19 residues pruned to eliminate duplicates Z: 18 17.262 2.172 0.304 0.494 1.000 0.412 N 1.487 18 residues pruned to eliminate duplicates Z: 17 15.661 2.146 0.392 0.555 0.812 0.438 CA 1.530 17 residues pruned to eliminate duplicates Z: 18 18.702 2.173 0.445 0.494 0.941 0.412 CA 1.544 17 residues pruned to eliminate duplicates Z: 17 13.989 2.258 0.148 0.680 0.875 0.438 CA 1.307 17 residues pruned to eliminate duplicates Z: 14 16.120 2.175 0.227 0.710 1.000 0.538 CA 1.384 14 residues pruned to eliminate duplicates Z: 13 18.673 2.191 0.473 0.847 1.000 0.667 CB 1.240 13 residues pruned to eliminate duplicates Z: 15 18.265 2.303 0.249 0.693 1.000 0.714 CA 1.423 15 residues pruned to eliminate duplicates Z: 15 20.502 2.283 0.359 0.684 1.000 0.786 CA 1.492 15 residues pruned to eliminate duplicates Z: 14 17.784 2.185 0.403 0.591 1.000 0.538 CB 1.475 14 residues pruned to eliminate duplicates Z: 14 16.380 2.327 0.229 0.639 0.923 0.615 CA 1.511 14 residues pruned to eliminate duplicates Z: 15 9.942 2.127 0.108 0.553 0.786 0.357 CB 1.363 15 residues pruned to eliminate duplicates Z: 15 15.922 2.218 0.220 0.628 0.929 0.500 CB 1.501 15 residues pruned to eliminate duplicates Z: 15 16.587 2.252 0.212 0.590 1.000 0.500 CB 1.490 15 residues pruned to eliminate duplicates Z: 7 8.569 2.153 0.482 0.492 0.833 0.333 CA 1.327 7 residues pruned to eliminate duplicates Z: 8 10.936 2.294 0.342 0.762 1.000 0.429 CA 1.064 8 residues pruned to eliminate duplicates Z: 14 17.720 2.341 0.315 0.645 0.923 0.615 CA 1.511 14 residues pruned to eliminate duplicates Z: 24 22.606 2.238 0.455 0.565 0.913 0.435 CA 1.488 31 residues pruned to eliminate duplicates Z: 19 22.361 2.214 0.358 0.762 0.889 0.556 CB 1.563 19 residues pruned to eliminate duplicates Z: 15 15.149 2.111 0.702 0.600 0.786 0.286 CA 1.303 15 residues pruned to eliminate duplicates Z: 25 23.300 2.186 0.562 0.539 0.917 0.542 CA 1.462 24 residues pruned to eliminate duplicates Z: 6 7.127 1.826 0.644 0.467 0.800 0.200 CA 1.371 6 residues pruned to eliminate duplicates Z: 8 9.193 2.149 0.523 0.302 0.857 0.429 CB 1.544 8 residues pruned to eliminate duplicates Z: 6 6.200 1.826 0.364 0.407 1.000 0.600 N 1.228 6 residues pruned to eliminate duplicates 6 1.967 1.961 -0.111 0.152 0.600 0.200 CA 1.291 ? Z: 11 11.212 1.952 0.676 0.667 0.800 0.400 CA 1.161 11 residues pruned to eliminate duplicates Z: 19 15.864 2.282 0.093 0.819 0.944 0.722 CA 1.203 19 residues pruned to eliminate duplicates Z: 6 5.270 2.394 -0.035 0.630 0.800 0.800 CA 1.129 6 residues pruned to eliminate duplicates Z: 32 16.973 2.203 0.245 0.614 0.839 0.581 CA 1.190 32 residues pruned to eliminate duplicates Z: 41 24.018 2.178 0.389 0.628 0.875 0.450 CA 1.272 41 residues pruned to eliminate duplicates Z: 40 24.389 2.140 0.416 0.667 0.923 0.487 CA 1.196 40 residues pruned to eliminate duplicates Z: 21 25.759 2.196 0.660 0.892 1.000 0.700 CA 1.135 22 residues pruned to eliminate duplicates Z: 16 21.285 2.118 0.989 0.822 0.867 0.467 CA 1.139 16 residues pruned to eliminate duplicates Z: 36 25.543 2.207 0.494 0.705 0.857 0.286 CA 1.268 36 residues pruned to eliminate duplicates Z: 14 24.343 2.111 1.129 0.898 0.923 0.385 CA 1.164 14 residues pruned to eliminate duplicates Z: 21 23.450 2.113 0.796 0.814 0.950 0.500 CA 1.107 21 residues pruned to eliminate duplicates Z: 28 25.770 2.209 0.693 0.760 0.852 0.407 CA 1.235 26 residues pruned to eliminate duplicates Z: 24 28.047 2.172 0.769 0.895 0.913 0.478 CA 1.195 24 residues pruned to eliminate duplicates Z: 31 21.303 2.226 0.427 0.648 0.767 0.267 CA 1.391 31 residues pruned to eliminate duplicates Z: 18 19.684 2.120 1.018 0.682 0.824 0.294 CA 1.146 18 residues pruned to eliminate duplicates Z: 16 21.315 2.140 0.622 0.787 1.000 0.667 CA 1.232 17 residues pruned to eliminate duplicates Z: 20 19.998 2.146 0.781 0.870 0.842 0.421 CA 1.040 20 residues pruned to eliminate duplicates Z: 36 27.171 2.220 0.569 0.715 0.857 0.429 CA 1.266 36 residues pruned to eliminate duplicates Z: 23 21.274 2.111 0.693 0.788 0.818 0.318 CA 1.205 23 residues pruned to eliminate duplicates Z: 22 28.225 2.198 0.754 0.842 0.952 0.476 CA 1.250 22 residues pruned to eliminate duplicates Z: 17 17.714 2.137 0.810 0.789 0.812 0.500 CA 1.093 17 residues pruned to eliminate duplicates Z: 41 23.788 2.151 0.397 0.643 0.850 0.400 CA 1.288 41 residues pruned to eliminate duplicates Z: 28 19.262 2.004 0.441 0.595 0.889 0.556 CA 1.319 28 residues pruned to eliminate duplicates Z: 12 11.867 2.036 0.686 0.646 0.727 0.364 CA 1.250 12 residues pruned to eliminate duplicates Z: 11 6.867 2.119 0.122 0.304 0.800 0.300 N 1.420 12 residues pruned to eliminate duplicates Z: 7 4.288 1.919 0.039 0.427 0.833 0.333 CB 1.137 7 residues pruned to eliminate duplicates Z: 20 11.411 2.153 0.127 0.429 0.789 0.579 CA 1.470 20 residues pruned to eliminate duplicates Z: 19 13.609 2.141 0.088 0.489 0.944 0.500 N 1.475 19 residues pruned to eliminate duplicates Z: 18 17.424 2.284 0.125 0.557 0.941 0.529 CB 1.653 18 residues pruned to eliminate duplicates Z: 22 16.616 2.174 0.180 0.474 0.905 0.571 CA 1.602 22 residues pruned to eliminate duplicates Z: 24 13.799 2.181 0.145 0.412 0.783 0.565 N 1.614 24 residues pruned to eliminate duplicates Z: 18 14.966 2.201 0.201 0.498 0.882 0.471 CB 1.559 18 residues pruned to eliminate duplicates Z: 23 13.733 2.084 0.109 0.467 0.818 0.500 CA 1.602 23 residues pruned to eliminate duplicates Z: 15 14.892 2.196 0.086 0.539 1.000 0.714 CA 1.606 15 residues pruned to eliminate duplicates Z: 18 14.337 2.222 0.037 0.585 0.882 0.647 CA 1.576 18 residues pruned to eliminate duplicates Z: 33 15.381 2.094 0.118 0.367 0.875 0.469 CA 1.531 33 residues pruned to eliminate duplicates Z: 17 14.267 2.240 0.006 0.594 0.938 0.625 CB 1.543 17 residues pruned to eliminate duplicates Z: 31 15.359 2.130 0.213 0.397 0.800 0.467 CB 1.512 31 residues pruned to eliminate duplicates Z: 9 4.333 1.731 0.233 0.738 0.750 0.625 CA 0.773 9 residues pruned to eliminate duplicates Z: 14 11.587 2.091 0.405 0.436 0.846 0.615 N 1.381 14 residues pruned to eliminate duplicates Z: 9 6.811 1.691 0.414 0.799 0.875 0.375 CA 0.886 9 residues pruned to eliminate duplicates Z: 9 4.203 1.795 0.264 0.586 0.625 0.500 N 0.964 9 residues pruned to eliminate duplicates Z: 14 13.943 2.104 0.299 0.463 0.923 0.615 N 1.592 14 residues pruned to eliminate duplicates Z: 6 9.421 2.152 0.767 0.234 0.800 0.600 CA 1.886 9 residues pruned to eliminate duplicates Z: 7 8.121 1.619 0.397 0.608 1.000 0.500 N 1.322 5 residues pruned to eliminate duplicates 124 residues left after pruning, divided into chains as follows: A: 17 B: 24 C: 40 D: 31 E: 12 CC for partial structure against native data = 11.32 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.638, Connect. = 0.722 for dens.mod. cycle 1 = 0.300, Contrast = 0.679, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.777, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.789, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.792, Connect. = 0.764 for dens.mod. cycle 5 = 0.300, Contrast = 0.794, Connect. = 0.766 for dens.mod. cycle 6 = 0.300, Contrast = 0.794, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.793, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 0.791, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.790, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1572 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 173 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 6.543 2.078 0.045 0.798 0.875 0.500 CA 0.938 B: 19 19.009 2.193 0.368 0.806 0.778 0.500 CA 1.470 9 residues pruned to eliminate duplicates C: 19 22.431 2.154 0.365 0.852 0.889 0.500 CA 1.496 19 residues pruned to eliminate duplicates D: 15 19.249 2.118 0.657 0.810 1.000 0.429 CA 1.119 14 residues pruned to eliminate duplicates E: 19 15.661 2.120 0.204 0.537 1.000 0.611 CA 1.395 F: 17 12.860 2.090 0.222 0.521 0.875 0.562 N 1.408 G: 22 18.353 2.036 0.360 0.883 0.905 0.810 CA 1.156 H: 28 13.437 2.124 0.079 0.419 0.815 0.407 CB 1.508 15 residues pruned to eliminate duplicates I: 14 10.438 1.993 0.373 0.468 0.846 0.462 CB 1.292 14 residues pruned to eliminate duplicates J: 7 2.409 1.663 -0.259 0.427 1.000 0.500 CB 0.861 K: 8 8.465 2.245 0.138 0.812 0.714 0.571 CA 1.336 6 residues pruned to eliminate duplicates L: 16 14.427 2.224 0.025 0.808 0.933 0.600 CB 1.338 16 residues pruned to eliminate duplicates M: 17 15.162 2.117 0.318 0.514 0.938 0.500 CA 1.430 18 residues pruned to eliminate duplicates N: 9 4.813 1.707 0.307 0.533 0.875 0.625 CA 0.844 6 residues pruned to eliminate duplicates O: 16 14.244 2.035 0.249 0.572 1.000 0.533 CA 1.350 15 residues pruned to eliminate duplicates P: 12 11.009 1.937 0.310 0.738 1.000 0.636 CA 1.056 11 residues pruned to eliminate duplicates Q: 10 6.203 2.032 0.049 0.835 0.778 0.778 CA 0.935 10 residues pruned to eliminate duplicates R: 8 5.762 1.755 0.403 0.530 0.857 0.429 CA 1.002 8 residues pruned to eliminate duplicates S: 13 14.987 2.159 0.430 0.864 0.917 0.750 CA 1.121 13 residues pruned to eliminate duplicates T: 16 12.179 2.017 0.411 0.853 0.800 0.467 CB 1.020 16 residues pruned to eliminate duplicates U: 14 11.299 1.912 0.394 0.734 0.846 0.538 CA 1.126 14 residues pruned to eliminate duplicates V: 11 10.958 2.008 0.261 0.801 0.900 0.600 CB 1.169 11 residues pruned to eliminate duplicates W: 9 3.900 1.649 0.144 0.195 1.000 0.500 CA 1.051 X: 6 5.497 2.002 0.593 0.590 0.600 0.600 CA 1.178 6 residues pruned to eliminate duplicates Y: 10 4.849 2.051 0.109 0.265 0.667 0.333 N 1.393 10 residues pruned to eliminate duplicates Z: 20 12.571 2.120 0.093 0.447 0.895 0.421 CB 1.469 20 residues pruned to eliminate duplicates Z: 17 14.392 2.192 0.067 0.543 1.000 0.625 CA 1.476 17 residues pruned to eliminate duplicates Z: 11 6.154 2.087 -0.314 0.810 0.900 0.300 CB 1.152 11 residues pruned to eliminate duplicates Z: 12 10.633 2.182 0.111 0.811 0.909 0.364 CA 1.109 12 residues pruned to eliminate duplicates Z: 21 18.695 1.948 0.429 0.780 0.900 0.500 CA 1.303 23 residues pruned to eliminate duplicates Z: 16 16.246 2.131 0.126 0.643 0.933 0.600 N 1.639 16 residues pruned to eliminate duplicates Z: 6 8.018 1.945 0.156 0.569 1.000 0.600 CB 1.492 6 residues pruned to eliminate duplicates Z: 9 8.655 1.948 0.230 0.817 0.750 0.625 CA 1.293 9 residues pruned to eliminate duplicates Z: 13 10.669 1.948 0.246 0.800 1.000 0.667 CA 0.976 14 residues pruned to eliminate duplicates Z: 11 6.774 1.944 0.079 0.385 0.800 0.400 N 1.444 10 residues pruned to eliminate duplicates Z: 35 21.627 2.126 0.383 0.735 0.912 0.471 CA 1.120 26 residues pruned to eliminate duplicates Z: 17 13.060 2.151 0.019 0.632 1.000 0.562 CB 1.315 17 residues pruned to eliminate duplicates Z: 9 4.840 1.723 0.542 0.703 0.625 0.500 CA 0.856 Z: 6 2.094 1.644 -0.221 0.299 0.800 0.400 CA 1.144 Z: 39 19.446 2.155 0.216 0.688 0.895 0.579 CA 1.132 34 residues pruned to eliminate duplicates Z: 16 13.572 1.972 0.564 0.878 0.933 0.800 CA 0.883 17 residues pruned to eliminate duplicates Z: 7 3.683 1.655 -0.216 0.627 0.833 0.333 C 1.235 Z: 18 12.358 2.088 0.212 0.462 0.824 0.353 CA 1.495 18 residues pruned to eliminate duplicates Z: 8 10.887 2.179 0.023 0.840 1.000 0.714 CB 1.378 8 residues pruned to eliminate duplicates Z: 12 14.076 2.121 0.335 0.782 1.000 0.455 CB 1.169 12 residues pruned to eliminate duplicates Z: 12 8.689 1.985 0.631 0.792 0.636 0.273 CA 0.985 12 residues pruned to eliminate duplicates Z: 8 5.745 2.177 -0.038 0.532 0.857 0.714 CA 1.172 6 residues pruned to eliminate duplicates Z: 8 4.859 1.564 0.360 0.356 0.857 0.714 CB 1.176 7 residues pruned to eliminate duplicates Z: 21 14.950 2.026 0.368 0.571 0.850 0.650 CA 1.325 21 residues pruned to eliminate duplicates Z: 25 17.275 2.141 0.193 0.844 0.917 0.583 CA 1.120 25 residues pruned to eliminate duplicates Z: 10 7.924 2.176 0.052 0.560 0.778 0.444 N 1.399 10 residues pruned to eliminate duplicates Z: 20 11.220 2.117 -0.035 0.462 0.895 0.684 CA 1.463 20 residues pruned to eliminate duplicates 6 1.411 1.632 0.083 0.100 0.600 0.400 CA 0.992 ? Z: 9 5.843 1.799 0.174 0.733 0.750 0.500 CB 1.058 9 residues pruned to eliminate duplicates Z: 24 26.404 2.094 0.778 0.910 0.913 0.478 CA 1.149 26 residues pruned to eliminate duplicates Z: 9 6.643 1.838 0.243 0.345 0.875 0.625 N 1.390 9 residues pruned to eliminate duplicates Z: 18 11.750 2.010 0.125 0.469 0.941 0.647 CA 1.382 18 residues pruned to eliminate duplicates Z: 7 3.517 1.493 0.423 0.573 1.000 0.333 CB 0.630 Z: 22 14.876 1.986 0.146 0.494 1.000 0.619 CB 1.435 22 residues pruned to eliminate duplicates Z: 39 22.506 2.149 0.395 0.672 0.816 0.395 CA 1.273 39 residues pruned to eliminate duplicates Z: 12 11.868 2.035 0.341 0.815 0.909 0.727 CA 1.097 12 residues pruned to eliminate duplicates Z: 27 19.339 2.187 0.410 0.770 0.885 0.654 CA 1.095 27 residues pruned to eliminate duplicates 6 0.174 1.383 0.517 0.100 0.600 0.600 CB 0.103 ? Z: 12 16.947 2.254 0.288 0.813 1.000 0.636 CB 1.340 12 residues pruned to eliminate duplicates Z: 8 5.371 1.945 -0.088 0.817 0.857 0.714 CA 1.014 8 residues pruned to eliminate duplicates Z: 8 9.696 1.935 0.619 0.491 0.857 0.571 N 1.377 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 7.868 2.252 0.409 0.302 0.750 0.500 CA 1.458 9 residues pruned to eliminate duplicates Z: 18 14.716 2.184 0.299 0.456 0.882 0.412 CA 1.492 19 residues pruned to eliminate duplicates Z: 6 3.579 1.840 0.157 0.428 0.800 0.800 CA 1.012 6 residues pruned to eliminate duplicates Z: 18 14.115 2.170 0.253 0.501 0.824 0.412 CA 1.529 18 residues pruned to eliminate duplicates Z: 6 7.037 1.889 0.372 0.404 1.000 0.400 N 1.344 6 residues pruned to eliminate duplicates Z: 19 14.583 2.123 0.177 0.494 1.000 0.500 N 1.384 19 residues pruned to eliminate duplicates Z: 17 16.848 2.129 0.295 0.553 1.000 0.562 N 1.451 19 residues pruned to eliminate duplicates Z: 7 7.825 1.866 0.596 0.684 0.667 0.333 CA 1.360 7 residues pruned to eliminate duplicates Z: 17 15.063 2.179 0.205 0.519 0.938 0.312 CA 1.502 17 residues pruned to eliminate duplicates Z: 7 8.150 2.025 0.577 0.475 0.833 0.167 CA 1.282 7 residues pruned to eliminate duplicates Z: 22 12.533 1.881 0.263 0.450 0.857 0.286 N 1.414 22 residues pruned to eliminate duplicates Z: 14 14.143 2.221 0.095 0.630 0.923 0.385 CA 1.546 14 residues pruned to eliminate duplicates Z: 16 11.693 2.184 0.229 0.556 0.933 0.533 CB 1.141 25 residues pruned to eliminate duplicates Z: 8 5.722 2.203 0.223 0.306 0.857 0.571 CB 1.162 8 residues pruned to eliminate duplicates Z: 15 9.886 2.175 0.087 0.519 0.857 0.643 CB 1.280 15 residues pruned to eliminate duplicates Z: 14 15.655 2.303 0.258 0.600 0.923 0.538 CB 1.477 14 residues pruned to eliminate duplicates Z: 15 11.955 2.211 0.203 0.540 1.000 0.500 CB 1.155 15 residues pruned to eliminate duplicates Z: 16 10.890 2.199 0.302 0.499 0.867 0.533 CB 1.135 16 residues pruned to eliminate duplicates Z: 16 11.810 2.160 0.299 0.511 1.000 0.467 CB 1.075 16 residues pruned to eliminate duplicates Z: 26 15.452 2.130 0.202 0.498 0.880 0.480 CA 1.375 26 residues pruned to eliminate duplicates Z: 9 11.292 2.049 0.232 0.645 1.000 0.250 CA 1.381 9 residues pruned to eliminate duplicates Z: 26 21.988 2.207 0.465 0.565 0.920 0.600 CB 1.388 20 residues pruned to eliminate duplicates Z: 20 18.703 2.133 0.416 0.751 0.842 0.421 CB 1.348 20 residues pruned to eliminate duplicates Z: 15 9.902 2.112 0.356 0.545 0.786 0.500 CA 1.126 15 residues pruned to eliminate duplicates Z: 23 18.567 2.264 0.435 0.582 0.818 0.500 CA 1.377 23 residues pruned to eliminate duplicates Z: 14 17.121 2.244 0.459 0.609 1.000 0.538 CA 1.307 14 residues pruned to eliminate duplicates Z: 28 15.866 2.130 0.349 0.482 0.815 0.444 CB 1.327 28 residues pruned to eliminate duplicates Z: 24 18.594 2.216 0.295 0.563 0.826 0.391 CA 1.540 24 residues pruned to eliminate duplicates Z: 26 18.975 2.186 0.475 0.524 0.800 0.480 CA 1.436 26 residues pruned to eliminate duplicates Z: 23 17.813 2.271 0.213 0.582 0.864 0.409 CA 1.475 23 residues pruned to eliminate duplicates Z: 24 16.552 2.195 0.361 0.570 0.783 0.522 CA 1.379 24 residues pruned to eliminate duplicates Z: 15 14.653 2.225 0.609 0.588 0.786 0.500 CA 1.279 15 residues pruned to eliminate duplicates Z: 6 3.148 1.876 -0.083 0.304 1.000 0.400 CA 1.018 5 residues pruned to eliminate duplicates Z: 10 5.507 1.357 0.975 0.433 0.778 0.556 N 0.943 10 residues pruned to eliminate duplicates Z: 40 17.986 2.140 0.131 0.639 0.846 0.564 CA 1.235 40 residues pruned to eliminate duplicates Z: 14 7.901 2.152 0.040 0.449 0.846 0.385 CA 1.220 14 residues pruned to eliminate duplicates Z: 14 8.225 2.239 0.024 0.445 0.846 0.385 CA 1.245 14 residues pruned to eliminate duplicates Z: 23 10.738 2.221 0.229 0.514 0.773 0.364 CA 1.070 23 residues pruned to eliminate duplicates Z: 37 21.060 2.183 0.381 0.692 0.861 0.500 CA 1.134 37 residues pruned to eliminate duplicates Z: 29 15.839 2.213 0.380 0.695 0.750 0.393 CA 1.094 29 residues pruned to eliminate duplicates Z: 14 8.946 2.247 -0.020 0.440 0.846 0.462 CA 1.417 14 residues pruned to eliminate duplicates Z: 17 7.213 2.118 0.080 0.374 0.750 0.438 CA 1.202 17 residues pruned to eliminate duplicates Z: 38 19.612 2.163 0.317 0.659 0.838 0.486 CA 1.167 38 residues pruned to eliminate duplicates Z: 28 18.896 2.194 0.517 0.766 0.815 0.593 CA 1.059 28 residues pruned to eliminate duplicates Z: 30 18.105 2.190 0.349 0.667 0.862 0.483 CA 1.132 30 residues pruned to eliminate duplicates Z: 34 25.086 2.215 0.435 0.717 0.909 0.515 CA 1.242 34 residues pruned to eliminate duplicates Z: 40 18.816 2.145 0.439 0.635 0.718 0.513 CA 1.197 40 residues pruned to eliminate duplicates Z: 37 21.894 2.180 0.537 0.646 0.861 0.444 CA 1.104 37 residues pruned to eliminate duplicates Z: 39 21.890 2.177 0.437 0.645 0.816 0.447 CA 1.216 39 residues pruned to eliminate duplicates Z: 36 25.249 2.198 0.493 0.702 0.886 0.486 CA 1.221 34 residues pruned to eliminate duplicates Z: 22 25.510 2.142 0.816 0.875 0.952 0.429 CA 1.092 22 residues pruned to eliminate duplicates Z: 22 27.636 2.218 0.753 0.789 0.952 0.476 CA 1.264 22 residues pruned to eliminate duplicates Z: 30 22.384 2.225 0.470 0.722 0.931 0.448 CA 1.117 30 residues pruned to eliminate duplicates Z: 12 6.853 1.756 0.527 0.595 0.727 0.364 CA 0.967 12 residues pruned to eliminate duplicates Z: 35 22.044 2.212 0.457 0.631 0.853 0.324 CA 1.216 35 residues pruned to eliminate duplicates Z: 22 24.566 2.144 0.672 0.807 0.905 0.429 CA 1.265 22 residues pruned to eliminate duplicates Z: 23 23.377 2.135 0.733 0.773 0.909 0.409 CA 1.164 23 residues pruned to eliminate duplicates Z: 23 24.060 2.111 0.698 0.777 0.909 0.318 CA 1.233 23 residues pruned to eliminate duplicates Z: 22 23.835 2.122 0.816 0.772 0.857 0.381 CA 1.238 22 residues pruned to eliminate duplicates Z: 13 13.710 2.035 0.690 0.819 0.833 0.583 CA 1.047 13 residues pruned to eliminate duplicates Z: 28 25.551 2.176 0.645 0.824 0.889 0.556 CA 1.167 28 residues pruned to eliminate duplicates Z: 15 13.448 2.004 0.604 0.652 0.786 0.571 CA 1.235 15 residues pruned to eliminate duplicates Z: 22 30.440 2.179 0.997 0.849 0.952 0.524 CA 1.188 22 residues pruned to eliminate duplicates Z: 14 14.549 2.047 0.602 0.782 0.846 0.769 CA 1.134 14 residues pruned to eliminate duplicates Z: 12 5.691 2.009 0.092 0.301 0.636 0.364 N 1.536 12 residues pruned to eliminate duplicates Z: 13 6.935 1.938 0.109 0.289 0.833 0.333 N 1.416 12 residues pruned to eliminate duplicates 6 1.743 1.643 0.283 0.205 0.400 0.400 O 1.312 ? Z: 7 6.716 1.874 0.265 0.395 1.000 0.667 CA 1.292 7 residues pruned to eliminate duplicates Z: 19 14.729 2.143 0.113 0.496 0.944 0.611 N 1.547 19 residues pruned to eliminate duplicates Z: 18 15.937 2.218 0.041 0.551 1.000 0.588 CB 1.593 18 residues pruned to eliminate duplicates Z: 19 14.993 2.204 0.155 0.532 0.889 0.667 N 1.513 19 residues pruned to eliminate duplicates Z: 21 14.253 2.164 0.113 0.461 0.900 0.650 CA 1.530 21 residues pruned to eliminate duplicates Z: 22 11.392 2.075 0.021 0.437 0.857 0.524 CA 1.461 22 residues pruned to eliminate duplicates Z: 21 15.439 2.133 0.076 0.509 0.950 0.600 CB 1.569 21 residues pruned to eliminate duplicates Z: 22 10.234 2.115 -0.049 0.457 0.762 0.429 CA 1.523 22 residues pruned to eliminate duplicates Z: 20 17.218 2.202 0.127 0.519 0.947 0.632 CB 1.649 21 residues pruned to eliminate duplicates Z: 7 9.725 2.021 0.289 0.663 1.000 0.667 CB 1.310 7 residues pruned to eliminate duplicates Z: 8 5.100 1.850 0.296 0.487 0.714 0.571 CB 1.141 8 residues pruned to eliminate duplicates Z: 12 18.995 2.291 0.602 0.446 1.000 0.455 N 1.650 9 residues pruned to eliminate duplicates Z: 8 8.260 1.994 0.284 0.738 0.857 0.714 CA 1.149 8 residues pruned to eliminate duplicates Z: 12 15.743 2.240 0.560 0.450 0.909 0.455 CA 1.574 12 residues pruned to eliminate duplicates Z: 14 11.932 2.015 0.233 0.519 0.923 0.615 N 1.416 19 residues pruned to eliminate duplicates Z: 10 10.224 2.006 0.466 0.583 0.889 0.556 CA 1.204 10 residues pruned to eliminate duplicates Z: 13 13.228 2.150 0.265 0.504 0.917 0.667 N 1.525 13 residues pruned to eliminate duplicates Z: 13 11.339 2.159 0.219 0.486 0.833 0.667 CA 1.513 13 residues pruned to eliminate duplicates Z: 13 11.372 2.173 0.169 0.433 0.917 0.333 N 1.511 13 residues pruned to eliminate duplicates Z: 16 11.855 1.921 0.513 0.453 0.800 0.533 CA 1.381 16 residues pruned to eliminate duplicates Z: 14 11.796 2.005 0.593 0.538 0.769 0.462 CA 1.283 13 residues pruned to eliminate duplicates 116 residues left after pruning, divided into chains as follows: A: 15 B: 23 C: 40 D: 24 E: 14 CC for partial structure against native data = 9.34 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 11 used as input for final density modification = 0.300, Contrast = 0.654, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.686, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.775, Connect. = 0.757 for dens.mod. cycle 3 = 0.300, Contrast = 0.790, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.795, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.797, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.797, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.796, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.795, Connect. = 0.768 for dens.mod. cycle 9 TimeTaking 218.43