++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:01:59 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2ghr-2.4-parrot-hancs/2ghr-2.4-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2ghr-2.4-parrot-hancs/2ghr-2.4-parrot-hancs.ins Phases from ./2ghr-2.4-parrot-hancs/2ghr-2.4-parrot-hancs.phi Native data from ./2ghr-2.4-parrot-hancs/2ghr-2.4-parrot-hancs.hkl Listing output to ./2ghr-2.4-parrot-hancs/2ghr-2.4-parrot-hancs.lst Phases output to ./2ghr-2.4-parrot-hancs/2ghr-2.4-parrot-hancs.phs Poly-Ala trace output to ./2ghr-2.4-parrot-hancs/2ghr-2.4-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 41 2 2 Allowed origin shift code: 9 14218 Reflections read from file ./2ghr-2.4-parrot-hancs/2ghr-2.4-parrot-hancs.phi 14218 Reflections read from file ./2ghr-2.4-parrot-hancs/2ghr-2.4-parrot-hancs.hkl 14218 Unique data, highest resolution = 2.400 Angstroms Anisotropic scaling: intensities multiplied by 0.000030h^2 +0.000030k^2 -0.000039l^2 +0.000000kl +0.000000hl +0.000000hk 46 Reflections with d > 2.600 and 0 in range 2.600 > d > 2.400 added Density sharpening factor set to 0.15 Fourier grid = 128 x 128 x 13 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.689 = 0.300, Contrast = 0.456, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.530, Connect. = 0.689 for dens.mod. cycle 2 = 0.300, Contrast = 0.600, Connect. = 0.711 for dens.mod. cycle 3 = 0.300, Contrast = 0.612, Connect. = 0.718 for dens.mod. cycle 4 = 0.300, Contrast = 0.620, Connect. = 0.721 for dens.mod. cycle 5 = 0.300, Contrast = 0.624, Connect. = 0.724 for dens.mod. cycle 6 = 0.300, Contrast = 0.630, Connect. = 0.727 for dens.mod. cycle 7 = 0.300, Contrast = 0.633, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.637, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.638, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 983 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 234 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 19.445 1.817 0.775 0.697 1.000 0.786 CA 1.346 B: 16 10.802 1.631 0.318 0.619 0.933 0.733 CB 1.243 C: 8 10.574 1.569 1.117 0.559 1.000 0.571 CB 1.136 D: 13 8.045 1.622 0.524 0.479 0.750 0.500 CB 1.280 E: 10 15.319 1.679 0.784 0.905 1.000 0.667 CB 1.213 F: 9 5.889 1.696 0.342 0.413 0.875 0.750 N 1.146 G: 7 7.381 1.620 0.224 0.896 1.000 0.667 CB 1.089 7 residues pruned to eliminate duplicates H: 10 12.388 1.659 0.533 0.936 1.000 0.889 CB 1.131 10 residues pruned to eliminate duplicates I: 9 5.675 1.653 0.676 0.604 0.875 0.625 CB 0.750 J: 12 11.332 1.561 0.465 0.825 1.000 0.909 CB 1.127 11 residues pruned to eliminate duplicates K: 13 5.885 1.695 0.117 0.409 0.750 0.500 CB 1.317 9 residues pruned to eliminate duplicates L: 7 9.355 1.712 1.262 0.767 0.833 0.500 CB 0.934 M: 9 12.208 1.680 1.065 0.793 1.000 0.625 CB 0.962 N: 6 3.669 1.732 0.472 0.334 0.800 0.800 CB 0.964 O: 9 8.205 1.689 0.684 0.841 0.875 0.250 CB 0.869 9 residues pruned to eliminate duplicates P: 15 17.236 1.860 0.719 0.834 0.857 0.714 CB 1.260 15 residues pruned to eliminate duplicates Q: 23 10.802 1.564 0.480 0.484 0.818 0.636 CB 1.236 15 residues pruned to eliminate duplicates R: 6 3.071 1.645 0.184 0.423 0.600 0.400 CA 1.274 S: 7 5.429 1.608 0.615 0.311 0.833 0.833 CB 1.263 8 residues pruned to eliminate duplicates T: 10 4.420 1.638 0.488 0.537 0.778 0.444 CB 0.749 6 residues pruned to eliminate duplicates U: 21 9.219 1.704 0.641 0.391 0.800 0.500 CB 1.034 V: 14 22.147 1.866 0.678 0.935 1.000 0.923 CB 1.368 13 residues pruned to eliminate duplicates W: 7 6.423 1.880 0.636 0.388 0.667 0.667 CB 1.440 8 residues pruned to eliminate duplicates X: 12 7.462 1.639 0.333 0.590 0.909 0.727 CB 1.039 10 residues pruned to eliminate duplicates Y: 16 21.991 1.863 0.751 0.754 1.000 0.733 CB 1.388 16 residues pruned to eliminate duplicates Z: 16 21.631 1.856 0.587 0.800 1.000 0.800 CB 1.459 16 residues pruned to eliminate duplicates Z: 15 26.896 1.906 0.920 0.839 1.000 1.000 CB 1.467 16 residues pruned to eliminate duplicates Z: 18 10.936 1.653 0.367 0.899 1.000 0.824 CB 0.839 10 residues pruned to eliminate duplicates Z: 13 11.965 1.565 0.541 0.857 1.000 0.750 CA 1.055 Z: 20 6.281 1.673 0.316 0.306 0.737 0.579 CB 1.101 16 residues pruned to eliminate duplicates Z: 22 11.156 1.609 0.619 0.465 0.905 0.524 CB 1.070 11 residues pruned to eliminate duplicates Z: 7 5.710 1.599 0.211 0.476 1.000 0.500 CB 1.234 7 residues pruned to eliminate duplicates Z: 7 5.215 1.544 0.425 0.706 0.833 0.333 CB 0.963 7 residues pruned to eliminate duplicates Z: 15 17.788 1.829 0.844 0.827 0.929 0.571 CB 1.144 15 residues pruned to eliminate duplicates Z: 14 11.390 1.632 0.608 0.935 1.000 0.769 CB 0.839 6 residues pruned to eliminate duplicates Z: 15 21.929 1.869 0.643 0.817 1.000 0.857 CB 1.450 15 residues pruned to eliminate duplicates Z: 9 6.010 1.354 0.725 0.606 0.875 0.500 O 0.941 9 residues pruned to eliminate duplicates Z: 8 7.340 1.619 0.495 0.596 0.857 0.571 CB 1.219 Z: 8 5.076 1.408 0.500 0.767 0.857 0.857 CB 0.837 8 residues pruned to eliminate duplicates Z: 6 5.523 1.633 1.119 0.533 0.600 0.600 CB 1.152 6 residues pruned to eliminate duplicates Z: 9 11.049 1.637 0.953 0.812 0.875 0.750 CB 1.065 14 residues pruned to eliminate duplicates Z: 9 5.153 1.709 0.129 0.357 0.875 0.250 CB 1.260 9 residues pruned to eliminate duplicates Z: 7 4.618 1.344 0.431 0.585 0.833 0.167 O 1.084 7 residues pruned to eliminate duplicates Z: 11 13.661 1.590 0.774 0.916 1.000 0.900 CB 1.082 11 residues pruned to eliminate duplicates Z: 15 24.601 1.853 1.004 0.829 1.000 0.857 CB 1.332 15 residues pruned to eliminate duplicates Z: 9 9.327 1.668 0.841 0.796 0.875 0.500 CB 0.947 9 residues pruned to eliminate duplicates Z: 6 4.706 1.525 0.626 0.605 0.800 0.600 N 0.960 Z: 10 5.921 1.547 0.444 0.893 0.889 0.778 CB 0.713 10 residues pruned to eliminate duplicates Z: 7 5.547 1.618 0.028 0.846 1.000 0.833 CB 1.011 7 residues pruned to eliminate duplicates Z: 7 2.422 1.295 0.413 0.351 0.667 0.333 N 0.953 6 residues pruned to eliminate duplicates Z: 6 3.031 1.372 0.235 0.755 1.000 0.600 CB 0.637 6 residues pruned to eliminate duplicates Z: 7 5.207 1.785 0.328 0.887 1.000 1.000 CB 0.646 7 residues pruned to eliminate duplicates Z: 6 3.923 1.471 0.529 0.859 0.800 0.800 CB 0.718 6 residues pruned to eliminate duplicates Z: 11 2.358 1.347 0.180 0.211 0.800 0.300 CB 0.825 11 residues pruned to eliminate duplicates Z: 11 7.150 1.696 0.448 0.895 1.000 0.800 CB 0.660 11 residues pruned to eliminate duplicates Z: 13 5.793 1.583 0.137 0.397 0.833 0.583 CB 1.243 13 residues pruned to eliminate duplicates Z: 6 5.223 1.576 0.302 0.641 1.000 1.000 CB 0.998 9 1.892 1.211 0.130 0.252 0.750 0.500 N 0.866 ? Z: 7 2.112 1.465 -0.030 0.257 0.667 0.667 O 1.203 Z: 13 4.229 1.381 0.542 0.296 0.667 0.333 CB 1.081 Z: 10 7.063 1.600 0.370 0.468 0.889 0.556 N 1.248 9 residues pruned to eliminate duplicates Z: 9 4.342 1.367 0.389 0.757 0.875 0.750 CB 0.735 Z: 12 8.445 1.584 0.575 0.396 0.818 0.455 CB 1.391 12 residues pruned to eliminate duplicates Z: 13 7.327 1.532 0.415 0.736 1.000 0.833 CB 0.790 13 residues pruned to eliminate duplicates Z: 10 7.262 1.661 0.612 0.401 0.889 0.444 CB 1.130 10 residues pruned to eliminate duplicates Z: 9 5.340 1.374 0.359 0.615 0.750 0.625 O 1.209 Z: 11 10.302 1.659 0.797 0.811 1.000 0.700 CB 0.833 11 residues pruned to eliminate duplicates Z: 8 3.440 1.570 1.029 0.857 0.857 0.857 CB 0.351 Z: 10 12.943 1.720 0.715 0.834 0.889 0.778 CB 1.234 10 residues pruned to eliminate duplicates Z: 9 5.253 1.640 0.614 0.270 0.875 0.500 CB 1.042 10 residues pruned to eliminate duplicates Z: 6 2.130 1.142 0.617 0.753 1.000 0.600 CB 0.412 Z: 6 3.515 1.271 0.793 0.434 0.800 0.400 O 0.924 Z: 6 4.053 1.530 0.407 0.389 0.800 0.400 CB 1.184 Z: 15 21.437 1.884 0.529 0.815 1.000 0.857 CB 1.513 15 residues pruned to eliminate duplicates Z: 7 6.121 1.682 0.555 0.395 0.833 0.333 CB 1.280 Z: 7 4.857 1.621 0.025 0.458 1.000 0.833 CB 1.245 Z: 9 4.148 1.337 0.498 0.372 0.875 0.500 CB 0.959 5 residues pruned to eliminate duplicates Z: 9 6.111 1.723 0.440 0.438 1.000 0.500 CB 0.929 9 residues pruned to eliminate duplicates Z: 9 5.990 1.639 0.537 0.355 1.000 0.500 CB 0.984 Z: 21 12.072 1.673 0.770 0.478 0.850 0.550 CB 1.096 15 residues pruned to eliminate duplicates Z: 13 4.637 1.563 0.398 0.210 0.833 0.500 CB 1.035 8 residues pruned to eliminate duplicates 7 1.830 1.491 0.337 0.227 0.500 0.500 O 1.030 ? Z: 11 10.684 1.671 0.573 0.889 1.000 0.900 CB 0.926 11 residues pruned to eliminate duplicates Z: 9 2.835 1.421 0.299 0.263 0.750 0.375 N 0.949 Z: 8 2.544 1.248 0.624 0.334 0.714 0.429 CB 0.796 Z: 12 5.527 1.392 0.346 0.614 0.818 0.727 O 0.976 9 residues pruned to eliminate duplicates Z: 7 8.514 1.612 0.871 0.646 0.833 0.667 CB 1.207 7 residues pruned to eliminate duplicates Z: 9 4.786 1.582 0.187 0.469 0.750 0.625 CB 1.241 9 residues pruned to eliminate duplicates Z: 7 4.016 1.509 0.421 0.534 1.000 0.833 CB 0.739 Z: 7 2.502 1.258 0.426 0.389 0.667 0.500 O 0.961 Z: 6 2.751 1.558 0.107 0.297 0.800 0.800 O 1.118 6 residues pruned to eliminate duplicates Z: 12 14.223 1.615 0.708 0.897 1.000 0.727 CB 1.113 11 residues pruned to eliminate duplicates Z: 10 8.056 1.538 0.608 0.849 0.889 0.667 CB 0.906 10 residues pruned to eliminate duplicates Z: 7 7.099 1.443 0.379 0.679 1.000 1.000 CB 1.235 7 residues pruned to eliminate duplicates Z: 6 2.925 1.575 0.233 0.766 1.000 1.000 CB 0.532 3 residues pruned to eliminate duplicates Z: 6 2.638 1.285 0.020 0.526 1.000 0.600 CB 0.877 Z: 6 2.562 1.333 0.448 0.421 0.600 0.400 CB 1.073 Z: 7 3.548 1.511 0.626 0.222 0.833 0.333 CB 0.980 Z: 7 2.896 1.391 0.243 0.534 0.833 0.833 CB 0.793 Z: 10 10.491 1.657 0.543 0.825 1.000 0.667 CB 1.032 10 residues pruned to eliminate duplicates Z: 10 5.758 1.456 0.507 0.464 1.000 0.333 CB 0.908 7 1.866 1.313 0.203 0.309 0.833 0.500 O 0.716 ? Z: 9 7.384 1.360 0.666 0.738 1.000 0.500 CB 0.931 9 residues pruned to eliminate duplicates 172 residues left after pruning, divided into chains as follows: A: 23 B: 17 C: 13 D: 15 E: 21 F: 15 G: 19 H: 25 I: 12 J: 12 CC for partial structure against native data = 27.98 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.454, Connect. = 0.636 for dens.mod. cycle 1 = 0.300, Contrast = 0.547, Connect. = 0.673 for dens.mod. cycle 2 = 0.300, Contrast = 0.636, Connect. = 0.711 for dens.mod. cycle 3 = 0.300, Contrast = 0.644, Connect. = 0.717 for dens.mod. cycle 4 = 0.300, Contrast = 0.654, Connect. = 0.720 for dens.mod. cycle 5 = 0.300, Contrast = 0.656, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.659, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.659, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.660, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.660, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1036 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 238 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 35.513 2.120 0.767 0.862 1.000 0.933 CB 1.796 B: 17 23.061 2.009 0.611 0.839 0.875 0.750 CB 1.521 17 residues pruned to eliminate duplicates C: 10 13.877 2.115 0.258 0.886 0.889 0.889 CB 1.411 D: 12 11.707 1.873 0.198 0.823 1.000 0.636 CB 1.189 E: 15 23.733 1.971 0.470 0.889 1.000 0.857 CA 1.576 15 residues pruned to eliminate duplicates F: 12 12.389 1.985 0.136 0.816 0.909 0.636 CB 1.385 12 residues pruned to eliminate duplicates G: 13 6.195 1.505 0.406 0.485 0.833 0.250 CB 1.030 H: 13 12.663 1.651 0.591 0.859 0.917 0.833 CB 1.118 13 residues pruned to eliminate duplicates I: 17 16.380 1.789 0.580 0.795 0.938 0.688 CB 1.194 J: 16 27.752 2.016 0.776 0.868 0.867 0.800 CB 1.688 16 residues pruned to eliminate duplicates K: 17 26.518 2.003 0.477 0.848 1.000 0.875 CA 1.662 16 residues pruned to eliminate duplicates L: 14 7.206 1.711 0.776 0.353 0.769 0.308 CB 1.002 M: 9 13.756 1.810 0.418 0.909 1.000 0.875 CA 1.345 N: 12 20.545 1.950 0.812 0.844 1.000 0.909 CA 1.305 10 residues pruned to eliminate duplicates O: 15 34.536 2.167 0.793 0.837 0.929 0.857 N 1.912 17 residues pruned to eliminate duplicates P: 23 14.456 1.685 0.434 0.549 0.955 0.591 CB 1.274 Q: 16 31.405 2.046 0.665 0.837 1.000 0.933 CB 1.781 16 residues pruned to eliminate duplicates R: 16 13.704 1.785 0.432 0.802 0.933 0.733 CB 1.140 16 residues pruned to eliminate duplicates S: 11 18.603 1.930 0.535 0.877 1.000 0.800 CA 1.442 11 residues pruned to eliminate duplicates T: 11 7.142 1.714 0.749 0.535 0.600 0.300 CB 1.213 11 residues pruned to eliminate duplicates U: 16 27.760 2.087 0.726 0.838 0.933 0.733 CB 1.593 16 residues pruned to eliminate duplicates V: 17 14.271 1.873 0.611 0.525 0.875 0.625 CB 1.318 10 residues pruned to eliminate duplicates W: 17 28.781 2.008 0.733 0.846 0.938 0.875 CB 1.639 16 residues pruned to eliminate duplicates X: 16 14.831 1.859 0.476 0.875 1.000 0.933 CB 1.016 16 residues pruned to eliminate duplicates Y: 16 27.457 2.054 0.736 0.817 0.867 0.867 CB 1.742 16 residues pruned to eliminate duplicates Z: 13 14.960 1.835 0.557 0.830 0.917 0.833 CB 1.240 Z: 12 10.728 1.851 0.200 0.844 1.000 1.000 CB 1.084 11 residues pruned to eliminate duplicates Z: 10 13.900 1.649 0.901 0.841 1.000 0.778 CA 1.102 9 residues pruned to eliminate duplicates Z: 17 28.199 1.983 0.763 0.836 0.938 0.875 CA 1.609 17 residues pruned to eliminate duplicates Z: 17 12.175 1.711 0.417 0.499 0.938 0.625 CB 1.340 11 residues pruned to eliminate duplicates Z: 14 10.192 1.733 0.293 0.777 0.923 0.769 CB 1.070 14 residues pruned to eliminate duplicates Z: 9 14.938 1.722 0.881 0.897 1.000 0.750 CB 1.167 9 residues pruned to eliminate duplicates Z: 10 14.052 1.869 0.793 0.846 0.889 0.667 CB 1.169 10 residues pruned to eliminate duplicates Z: 17 19.771 1.975 0.184 0.853 1.000 1.000 CA 1.562 17 residues pruned to eliminate duplicates Z: 10 7.371 1.819 0.520 0.422 0.889 0.667 CB 1.084 Z: 16 5.917 1.698 0.257 0.365 0.800 0.667 CB 1.034 Z: 10 3.832 1.723 0.023 0.271 0.889 0.333 CB 1.057 10 residues pruned to eliminate duplicates Z: 12 14.702 1.851 0.493 0.857 1.000 0.636 CB 1.182 12 residues pruned to eliminate duplicates Z: 8 8.105 1.949 0.294 0.853 1.000 0.857 CB 0.898 8 residues pruned to eliminate duplicates Z: 25 14.543 1.805 0.529 0.513 0.875 0.667 CB 1.213 24 residues pruned to eliminate duplicates Z: 12 8.761 1.675 0.519 0.804 1.000 0.727 CB 0.796 12 residues pruned to eliminate duplicates Z: 13 14.705 1.823 0.673 0.813 0.833 0.750 CB 1.272 13 residues pruned to eliminate duplicates Z: 12 14.464 1.850 0.499 0.916 1.000 0.818 CB 1.111 12 residues pruned to eliminate duplicates Z: 9 6.430 1.791 0.574 0.555 0.625 0.500 CB 1.222 10 residues pruned to eliminate duplicates Z: 17 29.242 1.973 0.807 0.812 1.000 0.812 CB 1.563 17 residues pruned to eliminate duplicates 6 1.606 1.244 0.198 0.603 0.600 0.400 N 0.728 ? Z: 18 22.398 1.834 0.863 0.874 1.000 0.824 CB 1.157 17 residues pruned to eliminate duplicates Z: 7 6.657 1.602 0.494 0.605 0.833 0.667 N 1.232 7 residues pruned to eliminate duplicates Z: 14 15.228 1.969 0.392 0.923 1.000 0.923 CB 1.083 14 residues pruned to eliminate duplicates Z: 10 15.407 1.688 0.749 0.864 1.000 0.444 CA 1.275 10 residues pruned to eliminate duplicates Z: 16 33.376 2.064 0.801 0.843 1.000 0.800 CA 1.726 17 residues pruned to eliminate duplicates Z: 7 4.459 1.741 0.737 0.552 0.667 0.500 CB 0.859 Z: 6 7.874 1.655 0.475 0.792 1.000 1.000 N 1.116 Z: 14 15.963 1.796 0.741 0.780 0.923 0.769 CB 1.199 13 residues pruned to eliminate duplicates Z: 29 19.316 1.967 0.404 0.508 0.857 0.714 CB 1.530 17 residues pruned to eliminate duplicates Z: 18 8.064 1.679 0.628 0.436 0.882 0.471 CB 0.866 18 residues pruned to eliminate duplicates Z: 7 4.905 1.573 0.546 0.374 0.667 0.333 N 1.414 7 residues pruned to eliminate duplicates Z: 17 16.534 1.826 0.381 0.826 0.938 0.625 CB 1.318 14 residues pruned to eliminate duplicates Z: 30 26.701 1.907 0.679 0.594 0.931 0.724 CB 1.521 30 residues pruned to eliminate duplicates Z: 10 6.236 1.728 0.042 0.740 1.000 0.778 CB 0.931 Z: 9 5.191 1.596 0.847 0.405 0.625 0.500 O 1.101 Z: 9 8.889 1.890 0.642 0.274 0.875 0.750 CB 1.495 9 residues pruned to eliminate duplicates Z: 15 16.797 1.818 0.572 0.925 1.000 0.929 CB 1.103 15 residues pruned to eliminate duplicates Z: 16 25.428 2.070 0.522 0.826 0.933 0.800 CB 1.683 16 residues pruned to eliminate duplicates Z: 17 7.391 1.853 0.564 0.230 0.750 0.500 CB 1.165 16 residues pruned to eliminate duplicates Z: 11 8.771 1.725 0.577 0.681 0.800 0.800 CB 1.080 10 residues pruned to eliminate duplicates 6 1.503 1.521 -0.213 0.684 0.800 0.600 CB 0.593 ? Z: 18 25.062 1.949 0.768 0.776 0.882 0.706 CB 1.567 18 residues pruned to eliminate duplicates Z: 6 4.009 1.655 0.555 0.815 0.800 0.600 CB 0.662 Z: 15 33.001 1.966 0.901 0.921 1.000 0.929 CA 1.660 15 residues pruned to eliminate duplicates Z: 13 13.195 1.837 0.595 0.840 0.833 0.750 CB 1.164 13 residues pruned to eliminate duplicates Z: 10 13.863 1.642 0.666 0.861 1.000 1.000 CA 1.241 10 residues pruned to eliminate duplicates Z: 11 19.367 2.063 0.691 0.873 0.900 0.800 CB 1.420 11 residues pruned to eliminate duplicates Z: 10 9.232 1.898 0.735 0.385 0.778 0.556 CB 1.357 10 residues pruned to eliminate duplicates Z: 16 20.388 1.922 0.591 0.820 1.000 0.533 CB 1.305 15 residues pruned to eliminate duplicates Z: 6 12.674 1.795 1.056 0.725 1.000 0.800 CB 1.254 Z: 6 2.818 1.621 -0.014 0.297 0.800 0.600 CA 1.237 Z: 11 16.834 2.086 0.646 0.826 0.900 0.800 CB 1.299 11 residues pruned to eliminate duplicates Z: 11 5.501 1.493 0.283 0.570 0.800 0.700 CB 1.062 Z: 9 6.143 1.700 0.657 0.442 0.875 0.250 CB 0.935 9 residues pruned to eliminate duplicates Z: 16 12.716 1.878 0.327 0.860 1.000 0.800 CB 0.969 16 residues pruned to eliminate duplicates Z: 7 2.128 1.534 0.109 0.549 0.833 0.333 CB 0.584 Z: 6 3.842 1.754 0.601 0.293 0.600 0.400 CA 1.286 6 residues pruned to eliminate duplicates Z: 7 4.560 1.187 0.198 0.846 1.000 0.833 CB 0.972 Z: 7 4.763 1.523 0.532 0.631 0.833 0.833 CB 0.885 7 residues pruned to eliminate duplicates Z: 21 13.842 1.805 0.515 0.481 0.900 0.650 CB 1.281 21 residues pruned to eliminate duplicates Z: 6 4.479 1.722 0.328 0.624 0.800 0.600 CB 0.974 6 residues pruned to eliminate duplicates Z: 16 7.373 1.676 0.319 0.319 0.800 0.467 CB 1.313 16 residues pruned to eliminate duplicates Z: 6 5.698 1.509 0.709 0.650 0.800 0.800 CB 1.074 6 residues pruned to eliminate duplicates 6 1.827 1.364 0.627 0.164 0.600 0.400 CB 0.924 ? Z: 8 3.344 1.329 0.164 0.423 1.000 0.571 CB 0.885 Z: 18 26.216 1.916 0.742 0.822 0.941 0.882 CB 1.532 18 residues pruned to eliminate duplicates 7 1.826 1.451 0.309 0.083 0.833 0.333 N 0.808 ? Z: 10 4.966 1.610 0.443 0.307 0.889 0.556 CB 0.993 10 residues pruned to eliminate duplicates Z: 6 2.824 1.450 0.236 0.441 0.600 0.400 C 1.248 Z: 6 2.199 1.311 0.277 0.288 0.800 0.400 N 0.932 Z: 9 6.530 1.470 0.348 0.592 0.875 0.500 N 1.218 9 residues pruned to eliminate duplicates Z: 6 2.967 1.407 0.254 0.436 0.800 0.400 O 1.004 Z: 13 15.518 1.782 0.959 0.774 0.917 0.667 CB 1.099 13 residues pruned to eliminate duplicates Z: 22 8.354 1.569 0.477 0.401 0.905 0.571 CB 0.965 16 residues pruned to eliminate duplicates Z: 8 3.559 1.556 0.427 0.347 0.857 0.571 CB 0.835 Z: 14 14.207 1.844 0.610 0.846 0.923 0.462 CB 1.068 14 residues pruned to eliminate duplicates Z: 6 2.894 1.633 0.371 0.517 0.600 0.600 N 0.948 6 residues pruned to eliminate duplicates Z: 9 7.914 1.742 0.546 0.669 0.750 0.375 CB 1.185 9 residues pruned to eliminate duplicates Z: 15 7.962 1.699 0.395 0.514 0.714 0.643 CB 1.240 15 residues pruned to eliminate duplicates Z: 13 9.798 1.739 0.638 0.454 0.833 0.833 CB 1.249 16 residues pruned to eliminate duplicates Z: 6 5.892 1.394 0.483 0.848 1.000 0.800 CB 0.946 Z: 7 4.285 1.539 0.218 0.529 0.833 0.500 CB 1.088 5 residues pruned to eliminate duplicates Z: 9 8.301 1.812 0.192 0.717 1.000 0.875 CA 1.117 9 residues pruned to eliminate duplicates Z: 11 6.440 1.724 0.425 0.682 0.700 0.500 CB 1.002 11 residues pruned to eliminate duplicates Z: 9 6.997 1.766 0.658 0.619 0.750 0.625 CB 1.007 9 residues pruned to eliminate duplicates Z: 17 14.082 1.829 0.687 0.602 0.875 0.750 CB 1.184 26 residues pruned to eliminate duplicates Z: 21 5.471 1.535 0.360 0.305 0.700 0.400 CB 1.040 21 residues pruned to eliminate duplicates Z: 17 22.718 1.920 0.592 0.853 1.000 0.812 CB 1.374 17 residues pruned to eliminate duplicates Z: 10 16.970 2.026 0.465 0.880 1.000 0.667 CB 1.381 10 residues pruned to eliminate duplicates Z: 9 4.123 1.776 1.068 0.769 1.000 0.625 CB 0.313 Z: 8 6.032 1.528 0.318 0.700 1.000 0.571 CB 0.943 Z: 17 7.744 1.506 0.636 0.631 0.875 0.500 CB 0.794 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.014 1.737 0.503 0.420 0.800 0.800 CA 1.400 8 residues pruned to eliminate duplicates Z: 8 7.935 1.745 0.454 0.620 0.857 0.714 N 1.232 8 residues pruned to eliminate duplicates Z: 20 14.879 1.736 0.435 0.599 1.000 0.474 CB 1.246 20 residues pruned to eliminate duplicates Z: 18 10.327 1.586 0.464 0.463 0.824 0.529 CB 1.360 18 residues pruned to eliminate duplicates Z: 9 5.344 1.584 0.285 0.627 0.875 0.250 CB 0.941 9 residues pruned to eliminate duplicates Z: 12 8.514 1.566 0.308 0.537 1.000 0.455 CB 1.209 12 residues pruned to eliminate duplicates Z: 22 12.831 1.635 0.598 0.465 0.857 0.524 CB 1.295 22 residues pruned to eliminate duplicates Z: 17 13.018 1.774 0.281 0.577 1.000 0.562 CB 1.331 17 residues pruned to eliminate duplicates Z: 22 9.945 1.706 0.485 0.410 0.810 0.476 CB 1.163 22 residues pruned to eliminate duplicates Z: 21 14.718 1.769 0.501 0.551 0.900 0.550 CB 1.312 21 residues pruned to eliminate duplicates Z: 7 3.831 1.188 0.581 0.502 0.833 0.667 O 0.998 7 residues pruned to eliminate duplicates Z: 19 11.884 1.734 0.478 0.485 0.944 0.667 CB 1.175 19 residues pruned to eliminate duplicates Z: 17 12.447 1.781 0.306 0.568 1.000 0.625 CB 1.252 17 residues pruned to eliminate duplicates Z: 21 16.591 1.747 0.619 0.617 0.950 0.550 CB 1.236 22 residues pruned to eliminate duplicates Z: 9 3.651 1.459 0.424 0.384 0.875 0.375 N 0.804 Z: 15 15.773 1.875 0.486 0.900 0.929 0.786 CB 1.164 15 residues pruned to eliminate duplicates Z: 17 10.829 1.839 0.291 0.749 0.938 0.750 CB 0.974 17 residues pruned to eliminate duplicates Z: 21 8.941 1.585 0.193 0.579 0.950 0.400 CB 1.030 15 residues pruned to eliminate duplicates Z: 13 12.244 1.937 0.370 0.866 0.917 0.833 CB 1.064 13 residues pruned to eliminate duplicates Z: 19 10.721 1.841 0.260 0.703 1.000 0.611 CB 0.906 19 residues pruned to eliminate duplicates Z: 9 12.681 2.115 0.345 0.891 1.000 1.000 CB 1.133 9 residues pruned to eliminate duplicates Z: 11 15.066 1.903 0.411 0.875 1.000 0.800 CB 1.290 11 residues pruned to eliminate duplicates Z: 10 18.214 2.011 0.771 0.795 1.000 0.889 CB 1.317 10 residues pruned to eliminate duplicates Z: 11 15.674 2.033 0.784 0.754 0.900 0.700 CB 1.211 11 residues pruned to eliminate duplicates Z: 40 15.119 1.787 0.586 0.588 0.846 0.667 CB 0.928 23 residues pruned to eliminate duplicates Z: 12 13.937 1.853 1.210 0.885 1.000 0.727 CB 0.741 12 residues pruned to eliminate duplicates Z: 19 15.129 1.856 0.634 0.796 1.000 0.556 CB 0.907 19 residues pruned to eliminate duplicates Z: 12 20.652 1.922 1.178 0.843 1.000 0.636 CB 1.108 12 residues pruned to eliminate duplicates Z: 12 17.598 1.952 0.571 0.816 1.000 0.636 CA 1.314 12 residues pruned to eliminate duplicates Z: 12 13.946 2.027 0.465 0.803 0.818 0.636 CA 1.328 12 residues pruned to eliminate duplicates Z: 13 19.180 1.949 0.618 0.735 1.000 0.833 CB 1.422 13 residues pruned to eliminate duplicates Z: 13 10.089 1.921 0.358 0.718 0.917 0.833 CB 1.000 13 residues pruned to eliminate duplicates Z: 12 13.273 1.927 0.385 0.806 0.909 0.636 CA 1.263 12 residues pruned to eliminate duplicates Z: 12 24.266 2.118 0.768 0.809 1.000 0.727 CB 1.492 11 residues pruned to eliminate duplicates Z: 12 15.870 1.957 0.414 0.866 1.000 0.818 CA 1.266 12 residues pruned to eliminate duplicates Z: 13 21.269 1.944 0.791 0.735 1.000 0.750 CA 1.428 13 residues pruned to eliminate duplicates Z: 11 17.791 2.052 0.699 0.833 0.900 0.700 CB 1.345 11 residues pruned to eliminate duplicates Z: 14 13.819 1.854 0.501 0.696 0.923 0.692 CB 1.248 14 residues pruned to eliminate duplicates Z: 12 23.128 1.855 1.017 0.870 1.000 0.636 CA 1.359 12 residues pruned to eliminate duplicates Z: 6 4.350 1.747 0.413 0.226 0.800 0.600 O 1.356 6 residues pruned to eliminate duplicates Z: 12 5.380 1.616 0.351 0.251 0.818 0.455 CB 1.210 12 residues pruned to eliminate duplicates 6 1.567 1.251 0.232 0.189 0.800 0.200 N 0.825 ? Z: 6 5.115 1.617 0.740 0.638 0.800 0.600 CB 0.893 8 residues pruned to eliminate duplicates Z: 6 5.888 1.578 0.484 0.671 1.000 0.400 CA 0.960 6 residues pruned to eliminate duplicates Z: 19 10.707 1.838 0.390 0.567 0.722 0.556 CB 1.282 19 residues pruned to eliminate duplicates Z: 49 19.253 1.738 0.508 0.489 0.896 0.542 CB 1.197 44 residues pruned to eliminate duplicates Z: 7 11.759 1.712 0.980 0.511 1.000 0.833 N 1.400 7 residues pruned to eliminate duplicates Z: 15 9.753 1.810 0.286 0.512 0.786 0.571 CB 1.408 15 residues pruned to eliminate duplicates Z: 16 10.915 1.822 0.292 0.587 0.867 0.667 CB 1.271 16 residues pruned to eliminate duplicates Z: 12 8.905 1.804 0.479 0.510 1.000 0.727 CB 0.996 12 residues pruned to eliminate duplicates Z: 14 10.944 1.882 0.305 0.599 0.923 0.615 CB 1.219 14 residues pruned to eliminate duplicates Z: 15 11.587 1.695 0.778 0.656 0.857 0.643 CB 1.037 15 residues pruned to eliminate duplicates Z: 20 13.557 1.780 0.558 0.541 0.947 0.579 CB 1.138 20 residues pruned to eliminate duplicates Z: 11 10.207 1.890 0.421 0.645 0.800 0.800 CB 1.312 11 residues pruned to eliminate duplicates Z: 13 12.725 1.684 0.935 0.665 0.833 0.500 CB 1.162 13 residues pruned to eliminate duplicates Z: 23 14.386 1.846 0.429 0.692 0.864 0.727 CB 1.130 23 residues pruned to eliminate duplicates Z: 19 16.389 1.894 0.543 0.682 0.944 0.778 CB 1.183 19 residues pruned to eliminate duplicates Z: 32 14.704 1.729 0.413 0.580 0.871 0.548 CB 1.149 32 residues pruned to eliminate duplicates Z: 17 10.609 1.745 0.788 0.514 0.812 0.500 CB 1.032 17 residues pruned to eliminate duplicates Z: 17 14.103 1.915 0.525 0.716 0.875 0.625 CB 1.135 17 residues pruned to eliminate duplicates Z: 17 20.400 1.947 0.649 0.789 0.938 0.438 CB 1.314 17 residues pruned to eliminate duplicates Z: 16 24.494 2.065 0.502 0.798 0.933 0.867 CA 1.683 16 residues pruned to eliminate duplicates Z: 16 30.220 2.068 0.665 0.731 1.000 0.733 CB 1.840 16 residues pruned to eliminate duplicates Z: 36 23.487 1.945 0.714 0.478 0.829 0.629 N 1.470 36 residues pruned to eliminate duplicates Z: 39 21.163 1.934 0.543 0.464 0.816 0.632 CB 1.462 39 residues pruned to eliminate duplicates Z: 17 27.755 2.003 0.594 0.736 1.000 0.938 CB 1.758 17 residues pruned to eliminate duplicates Z: 17 26.865 2.023 0.791 0.682 0.938 0.750 N 1.673 17 residues pruned to eliminate duplicates Z: 18 28.409 1.957 0.751 0.737 1.000 0.882 CB 1.626 18 residues pruned to eliminate duplicates Z: 17 30.336 2.079 0.833 0.707 0.938 0.812 N 1.759 17 residues pruned to eliminate duplicates Z: 17 34.698 2.065 0.852 0.788 1.000 0.812 CB 1.761 17 residues pruned to eliminate duplicates Z: 37 20.349 1.910 0.710 0.470 0.750 0.556 CB 1.428 37 residues pruned to eliminate duplicates Z: 20 21.154 1.914 0.808 0.585 0.895 0.579 CB 1.445 20 residues pruned to eliminate duplicates Z: 15 30.370 2.092 1.014 0.762 0.929 0.786 N 1.644 15 residues pruned to eliminate duplicates Z: 29 24.869 1.922 0.790 0.590 0.893 0.536 CB 1.403 29 residues pruned to eliminate duplicates Z: 18 6.996 1.739 0.557 0.337 0.824 0.412 CB 0.909 18 residues pruned to eliminate duplicates Z: 10 6.291 1.783 0.442 0.403 0.778 0.667 CB 1.162 10 residues pruned to eliminate duplicates Z: 13 8.631 1.752 0.668 0.474 0.750 0.417 CB 1.167 13 residues pruned to eliminate duplicates Z: 6 4.326 1.391 0.886 0.465 1.000 0.800 CB 0.764 6 residues pruned to eliminate duplicates Z: 37 20.097 1.949 0.465 0.473 0.861 0.750 CB 1.401 37 residues pruned to eliminate duplicates Z: 16 8.997 1.803 0.797 0.354 0.733 0.467 CB 1.145 16 residues pruned to eliminate duplicates Z: 10 6.111 1.801 0.358 0.274 0.889 0.556 CB 1.210 10 residues pruned to eliminate duplicates Z: 8 9.133 2.064 0.487 0.427 0.857 0.571 CB 1.415 8 residues pruned to eliminate duplicates Z: 18 10.403 1.856 0.506 0.350 0.882 0.471 CB 1.204 18 residues pruned to eliminate duplicates Z: 11 8.004 1.855 0.613 0.339 0.800 0.700 CB 1.260 11 residues pruned to eliminate duplicates Z: 11 8.139 1.835 0.609 0.325 0.800 0.800 CB 1.322 11 residues pruned to eliminate duplicates Z: 14 9.707 1.866 0.740 0.472 0.769 0.615 CB 1.109 14 residues pruned to eliminate duplicates Z: 11 5.403 1.793 0.466 0.309 0.800 0.600 CB 1.005 11 residues pruned to eliminate duplicates Z: 11 7.728 1.900 0.699 0.234 0.900 0.600 CB 1.147 11 residues pruned to eliminate duplicates Z: 9 9.513 1.821 0.703 0.385 0.875 0.250 CB 1.401 9 residues pruned to eliminate duplicates Z: 14 6.679 1.695 0.510 0.244 0.769 0.231 CB 1.264 14 residues pruned to eliminate duplicates Z: 14 7.849 1.736 0.545 0.367 0.692 0.231 CB 1.353 14 residues pruned to eliminate duplicates Z: 11 9.153 1.793 0.510 0.505 0.900 0.500 CB 1.181 11 residues pruned to eliminate duplicates Z: 10 5.188 1.674 0.426 0.322 0.667 0.333 CB 1.322 10 residues pruned to eliminate duplicates Z: 10 4.723 1.616 0.167 0.293 0.889 0.333 CB 1.185 10 residues pruned to eliminate duplicates Z: 11 7.002 1.694 0.444 0.277 0.900 0.300 CB 1.295 11 residues pruned to eliminate duplicates Z: 13 6.260 1.644 0.435 0.310 0.833 0.500 CB 1.135 13 residues pruned to eliminate duplicates Z: 10 11.214 1.586 0.603 0.736 0.889 0.889 CB 1.338 10 residues pruned to eliminate duplicates Z: 28 18.566 1.701 0.800 0.522 0.926 0.556 CB 1.233 24 residues pruned to eliminate duplicates Z: 10 14.303 1.694 0.794 0.865 1.000 0.778 CA 1.149 10 residues pruned to eliminate duplicates Z: 27 15.717 1.723 0.863 0.459 0.885 0.615 CB 1.131 27 residues pruned to eliminate duplicates Z: 24 15.152 1.768 0.542 0.466 1.000 0.522 CB 1.200 24 residues pruned to eliminate duplicates Z: 25 14.431 1.781 0.622 0.464 0.958 0.625 CB 1.104 25 residues pruned to eliminate duplicates Z: 26 14.317 1.779 0.712 0.438 0.880 0.520 CB 1.140 25 residues pruned to eliminate duplicates Z: 10 8.198 1.769 0.452 0.599 0.778 0.667 CB 1.244 10 residues pruned to eliminate duplicates Z: 24 18.525 1.834 0.560 0.550 0.957 0.609 CB 1.344 24 residues pruned to eliminate duplicates Z: 6 2.087 1.031 0.994 0.459 1.000 0.600 N 0.474 6 residues pruned to eliminate duplicates Z: 8 5.048 1.743 0.402 0.330 0.714 0.571 CB 1.316 8 residues pruned to eliminate duplicates Z: 7 6.630 1.763 0.303 0.489 0.833 0.500 CA 1.429 7 residues pruned to eliminate duplicates Z: 11 12.512 1.669 0.717 0.789 1.000 0.900 CB 1.071 17 residues pruned to eliminate duplicates 6 1.850 1.484 0.801 0.290 0.800 0.600 CB 0.490 ? Z: 6 2.585 1.094 0.467 0.464 1.000 0.600 CB 0.747 6 residues pruned to eliminate duplicates Z: 10 11.385 1.850 0.538 0.708 0.889 0.778 CB 1.242 10 residues pruned to eliminate duplicates Z: 10 10.041 1.796 0.547 0.686 0.889 0.444 CB 1.143 10 residues pruned to eliminate duplicates Z: 12 17.241 1.911 0.739 0.869 1.000 0.727 CB 1.142 12 residues pruned to eliminate duplicates Z: 12 17.830 1.916 0.738 0.852 1.000 0.727 CB 1.193 14 residues pruned to eliminate duplicates Z: 12 17.071 1.907 0.593 0.881 1.000 1.000 CB 1.226 12 residues pruned to eliminate duplicates Z: 14 16.585 1.778 0.598 0.827 0.923 0.538 CB 1.321 14 residues pruned to eliminate duplicates Z: 17 12.291 1.743 0.519 0.618 1.000 0.750 CB 1.039 17 residues pruned to eliminate duplicates Z: 15 14.061 1.758 0.588 0.777 0.929 0.786 CB 1.136 15 residues pruned to eliminate duplicates Z: 15 15.356 1.751 0.501 0.765 1.000 0.786 CB 1.234 15 residues pruned to eliminate duplicates Z: 15 14.613 1.743 0.561 0.771 1.000 0.786 CB 1.129 15 residues pruned to eliminate duplicates Z: 12 16.952 1.896 0.593 0.888 1.000 0.818 CB 1.220 12 residues pruned to eliminate duplicates Z: 12 15.829 1.871 0.588 0.869 1.000 0.727 CB 1.173 12 residues pruned to eliminate duplicates 187 residues left after pruning, divided into chains as follows: A: 8 B: 21 C: 13 D: 10 E: 51 F: 37 G: 11 H: 12 I: 16 J: 8 CC for partial structure against native data = 29.96 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.478, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.562, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.651, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.656, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.664, Connect. = 0.723 for dens.mod. cycle 5 = 0.300, Contrast = 0.664, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.666, Connect. = 0.727 for dens.mod. cycle 7 = 0.300, Contrast = 0.665, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.665, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.664, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1036 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 220 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.108 1.809 0.291 0.541 0.857 0.286 N 1.471 B: 17 22.499 1.944 0.523 0.784 0.938 0.625 N 1.578 C: 12 18.969 1.910 0.694 0.826 1.000 0.727 CA 1.333 D: 13 19.383 1.990 0.498 0.891 0.917 0.750 CA 1.472 12 residues pruned to eliminate duplicates E: 21 7.570 1.730 0.345 0.298 0.750 0.500 CB 1.216 8 residues pruned to eliminate duplicates F: 15 31.154 2.098 0.704 0.826 1.000 0.786 CB 1.756 16 residues pruned to eliminate duplicates G: 16 26.565 1.998 0.572 0.804 1.000 0.867 CB 1.675 17 residues pruned to eliminate duplicates H: 15 26.771 2.124 0.581 0.778 1.000 0.714 CB 1.668 15 residues pruned to eliminate duplicates I: 15 28.411 1.992 0.680 0.840 1.000 0.786 N 1.693 15 residues pruned to eliminate duplicates J: 16 22.607 2.020 0.288 0.852 1.000 0.867 CB 1.661 16 residues pruned to eliminate duplicates K: 16 23.592 2.023 0.684 0.807 0.867 0.667 CB 1.578 16 residues pruned to eliminate duplicates L: 13 20.069 2.121 0.491 0.923 1.000 0.917 CB 1.287 M: 22 15.306 1.734 0.484 0.541 0.905 0.571 CB 1.378 8 residues pruned to eliminate duplicates N: 17 20.575 1.887 0.540 0.775 0.938 0.750 N 1.481 17 residues pruned to eliminate duplicates O: 11 10.881 1.678 0.399 0.771 0.900 0.600 CB 1.282 P: 12 12.530 1.801 0.204 0.838 1.000 0.727 CB 1.302 11 residues pruned to eliminate duplicates Q: 14 19.407 2.076 0.455 0.914 1.000 1.000 CB 1.260 13 residues pruned to eliminate duplicates R: 16 14.956 1.874 0.403 0.790 0.867 0.600 CB 1.313 17 residues pruned to eliminate duplicates S: 17 27.051 1.976 0.555 0.828 1.000 0.750 N 1.657 17 residues pruned to eliminate duplicates T: 15 14.709 1.840 0.283 0.849 0.929 0.786 CB 1.330 15 residues pruned to eliminate duplicates U: 13 6.699 1.782 0.319 0.404 0.750 0.583 CB 1.215 13 residues pruned to eliminate duplicates V: 15 16.332 1.764 0.447 0.876 1.000 0.786 CB 1.242 16 residues pruned to eliminate duplicates W: 10 13.105 1.729 0.587 0.790 1.000 0.444 CB 1.234 10 residues pruned to eliminate duplicates X: 15 25.888 2.115 0.684 0.824 0.929 0.786 CB 1.580 15 residues pruned to eliminate duplicates Y: 11 20.532 2.109 0.622 0.865 1.000 0.900 CA 1.391 12 residues pruned to eliminate duplicates Z: 15 17.174 1.921 0.503 0.827 1.000 0.857 CB 1.198 15 residues pruned to eliminate duplicates Z: 10 10.197 1.645 0.476 0.820 1.000 0.556 CB 1.061 10 residues pruned to eliminate duplicates Z: 6 3.809 1.502 0.318 0.512 0.800 0.600 N 1.064 Z: 10 8.992 1.742 0.550 0.793 0.889 0.667 CB 0.966 Z: 16 11.739 1.694 0.188 0.890 1.000 0.800 CB 1.083 16 residues pruned to eliminate duplicates Z: 8 13.636 1.793 0.836 0.813 1.000 0.571 CB 1.193 8 residues pruned to eliminate duplicates Z: 11 20.557 2.036 0.669 0.884 1.000 0.500 CA 1.382 10 residues pruned to eliminate duplicates Z: 17 18.105 1.857 0.400 0.894 0.938 0.938 CB 1.332 17 residues pruned to eliminate duplicates Z: 20 11.177 1.618 0.395 0.464 0.895 0.579 N 1.316 Z: 8 4.166 1.607 0.777 0.515 0.714 0.429 CB 0.760 Z: 11 10.331 1.689 0.540 0.813 0.900 0.500 CB 1.063 Z: 12 14.694 1.918 0.201 0.855 1.000 0.727 CB 1.419 12 residues pruned to eliminate duplicates Z: 7 13.012 1.958 0.627 0.777 0.833 0.500 CB 1.568 7 residues pruned to eliminate duplicates Z: 11 11.979 1.853 0.669 0.847 1.000 0.900 CB 0.909 10 residues pruned to eliminate duplicates Z: 12 10.805 1.893 0.421 0.808 0.818 0.545 CB 1.132 12 residues pruned to eliminate duplicates Z: 15 26.427 2.094 0.708 0.830 0.929 0.857 CB 1.599 15 residues pruned to eliminate duplicates Z: 13 10.169 1.737 0.388 0.762 0.917 0.500 CB 1.052 13 residues pruned to eliminate duplicates Z: 15 14.736 1.910 0.436 0.823 0.929 0.857 CB 1.168 15 residues pruned to eliminate duplicates Z: 7 8.587 1.638 0.571 0.648 1.000 0.500 CB 1.187 Z: 10 4.591 1.767 0.295 0.375 0.667 0.667 CA 1.147 10 residues pruned to eliminate duplicates Z: 8 2.323 1.473 0.102 0.211 0.714 0.429 N 1.065 Z: 16 14.430 1.721 0.439 0.891 0.933 0.867 CB 1.158 16 residues pruned to eliminate duplicates Z: 10 9.259 1.792 0.250 0.770 1.000 0.778 CB 1.085 10 residues pruned to eliminate duplicates Z: 13 14.057 1.727 0.730 0.896 0.917 0.917 CB 1.062 12 residues pruned to eliminate duplicates Z: 7 5.661 1.428 0.749 0.668 1.000 1.000 N 0.792 Z: 17 20.495 1.884 0.496 0.872 0.938 0.812 CB 1.413 16 residues pruned to eliminate duplicates Z: 6 2.245 1.485 0.075 0.491 1.000 0.600 CB 0.634 Z: 14 18.847 2.045 0.360 0.930 1.000 1.000 CB 1.314 14 residues pruned to eliminate duplicates Z: 16 21.420 1.943 0.835 0.851 1.000 0.800 CB 1.148 14 residues pruned to eliminate duplicates Z: 10 8.588 1.455 0.807 0.838 0.778 0.778 CA 1.046 Z: 10 7.702 1.717 0.136 0.671 1.000 0.556 CB 1.124 10 residues pruned to eliminate duplicates Z: 8 13.781 1.739 0.602 0.839 1.000 0.571 N 1.397 9 residues pruned to eliminate duplicates Z: 16 18.964 1.914 0.515 0.857 0.867 0.800 CB 1.436 16 residues pruned to eliminate duplicates Z: 21 9.375 1.503 0.366 0.397 0.900 0.400 CB 1.265 7 residues pruned to eliminate duplicates Z: 14 7.679 1.618 0.465 0.341 0.846 0.615 CB 1.263 14 residues pruned to eliminate duplicates Z: 12 17.503 1.887 0.766 0.848 1.000 0.364 N 1.175 12 residues pruned to eliminate duplicates Z: 16 14.868 1.994 0.496 0.463 0.933 0.733 CB 1.432 8 residues pruned to eliminate duplicates Z: 7 10.456 1.791 0.357 0.812 1.000 0.833 O 1.339 Z: 13 5.589 1.635 0.652 0.289 0.667 0.250 CB 1.136 12 residues pruned to eliminate duplicates Z: 7 16.750 1.825 0.930 0.899 1.000 1.000 CB 1.388 8 residues pruned to eliminate duplicates Z: 23 12.465 1.708 0.634 0.473 0.773 0.636 CB 1.267 32 residues pruned to eliminate duplicates Z: 9 4.799 1.805 0.173 0.480 0.750 0.500 CB 1.090 9 residues pruned to eliminate duplicates Z: 12 20.267 1.926 0.741 0.876 1.000 0.727 CA 1.324 12 residues pruned to eliminate duplicates Z: 11 6.869 1.788 0.013 0.488 0.900 0.600 CB 1.349 Z: 13 8.351 1.698 0.396 0.609 0.917 0.583 CB 1.001 13 residues pruned to eliminate duplicates Z: 14 21.648 2.017 0.654 0.859 1.000 0.923 CB 1.324 15 residues pruned to eliminate duplicates Z: 9 12.337 1.613 0.715 0.824 1.000 0.875 CA 1.191 9 residues pruned to eliminate duplicates Z: 10 8.718 1.523 0.751 0.486 0.889 0.333 CB 1.244 8 residues pruned to eliminate duplicates Z: 9 7.027 1.714 0.216 0.694 1.000 0.875 CB 0.999 9 residues pruned to eliminate duplicates Z: 6 2.380 1.469 0.168 0.360 0.800 0.800 N 0.902 6 residues pruned to eliminate duplicates Z: 22 9.434 1.877 0.633 0.301 0.714 0.571 CB 1.173 19 residues pruned to eliminate duplicates Z: 7 6.044 1.553 0.236 0.765 1.000 0.500 CB 1.017 7 residues pruned to eliminate duplicates Z: 8 6.052 1.369 0.581 0.852 1.000 0.714 CB 0.782 Z: 17 7.783 1.721 0.508 0.381 0.688 0.375 CB 1.238 17 residues pruned to eliminate duplicates Z: 13 6.753 1.808 0.527 0.313 0.750 0.583 CB 1.158 13 residues pruned to eliminate duplicates Z: 9 14.150 1.599 0.723 0.894 1.000 0.750 CA 1.303 7 residues pruned to eliminate duplicates Z: 11 11.850 1.800 0.607 0.905 1.000 0.800 CB 0.922 11 residues pruned to eliminate duplicates Z: 7 4.959 1.317 0.664 0.680 0.833 0.500 CB 0.940 7 residues pruned to eliminate duplicates Z: 6 2.039 1.614 0.126 0.295 0.800 0.600 CB 0.790 Z: 6 5.093 1.716 0.604 0.662 1.000 0.800 CB 0.712 Z: 18 18.642 1.938 0.456 0.667 0.882 0.824 N 1.556 18 residues pruned to eliminate duplicates Z: 9 4.703 1.649 0.191 0.549 0.875 0.500 CB 0.923 9 residues pruned to eliminate duplicates Z: 11 10.582 1.818 0.690 0.484 0.900 0.600 CB 1.229 10 residues pruned to eliminate duplicates Z: 11 4.071 1.452 0.330 0.194 0.800 0.500 CB 1.200 Z: 7 4.196 1.586 0.366 0.487 0.833 0.500 CB 0.962 Z: 8 3.774 1.615 0.468 0.582 0.857 0.571 CB 0.648 Z: 13 16.376 1.780 0.766 0.835 0.917 0.583 CA 1.229 13 residues pruned to eliminate duplicates Z: 6 3.681 1.433 0.454 0.687 0.800 0.800 CB 0.832 6 residues pruned to eliminate duplicates Z: 21 8.127 1.757 0.128 0.473 0.800 0.600 CB 1.179 21 residues pruned to eliminate duplicates Z: 6 11.926 2.021 0.283 0.794 1.000 0.800 CB 1.590 6 residues pruned to eliminate duplicates Z: 6 3.406 1.578 0.267 0.521 0.800 0.600 CB 0.933 Z: 6 6.475 1.660 1.052 0.855 1.000 0.600 CB 0.628 Z: 21 14.877 1.747 0.524 0.542 0.950 0.700 CB 1.263 22 residues pruned to eliminate duplicates Z: 26 17.364 1.672 0.445 0.608 1.000 0.720 CB 1.297 46 residues pruned to eliminate duplicates Z: 6 2.461 1.461 0.227 0.503 0.800 0.400 CA 0.765 Z: 11 7.788 1.709 0.148 0.724 1.000 0.400 CB 1.025 11 residues pruned to eliminate duplicates 6 0.702 1.667 0.514 0.127 0.800 0.400 CB 0.248 ? Z: 6 4.663 1.646 0.480 0.500 1.000 0.800 N 0.856 6 residues pruned to eliminate duplicates Z: 9 6.730 1.780 0.465 0.436 0.750 0.375 CB 1.299 9 residues pruned to eliminate duplicates Z: 7 4.590 1.449 0.472 0.529 0.833 0.500 O 1.025 7 residues pruned to eliminate duplicates Z: 11 3.459 1.377 -0.012 0.340 0.900 0.400 CB 1.063 Z: 8 2.404 1.452 0.666 0.336 0.429 0.286 CB 1.048 Z: 14 8.290 1.676 0.376 0.514 0.923 0.538 CB 1.065 14 residues pruned to eliminate duplicates Z: 10 3.545 1.317 0.272 0.254 0.889 0.556 N 1.052 8 residues pruned to eliminate duplicates Z: 18 11.742 1.765 0.722 0.443 0.824 0.471 CB 1.207 18 residues pruned to eliminate duplicates Z: 9 7.953 1.775 0.125 0.717 1.000 0.875 CB 1.157 9 residues pruned to eliminate duplicates Z: 6 5.118 1.507 0.939 0.280 0.800 0.800 CA 1.255 Z: 17 27.120 1.985 0.536 0.845 1.000 0.938 CA 1.654 17 residues pruned to eliminate duplicates Z: 10 9.449 1.800 0.286 0.771 1.000 1.000 CB 1.070 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.344 1.251 0.203 0.499 1.000 0.667 N 0.909 Z: 7 3.400 1.480 0.385 0.282 0.833 0.667 CA 1.039 Z: 17 17.190 1.945 0.681 0.815 0.938 0.750 CB 1.066 18 residues pruned to eliminate duplicates Z: 17 16.923 2.022 0.262 0.803 1.000 0.625 CB 1.273 14 residues pruned to eliminate duplicates Z: 15 15.340 2.041 0.324 0.824 1.000 0.929 CB 1.147 15 residues pruned to eliminate duplicates Z: 18 17.506 2.012 0.414 0.814 1.000 0.824 CB 1.136 17 residues pruned to eliminate duplicates Z: 17 18.546 1.879 0.474 0.857 1.000 0.688 CB 1.234 17 residues pruned to eliminate duplicates Z: 17 18.241 2.019 0.430 0.818 0.938 0.812 CB 1.278 17 residues pruned to eliminate duplicates Z: 18 18.703 1.964 0.495 0.780 1.000 0.647 CB 1.207 18 residues pruned to eliminate duplicates Z: 20 15.480 1.844 0.466 0.763 0.947 0.737 CB 1.098 20 residues pruned to eliminate duplicates Z: 16 18.687 1.999 0.541 0.804 0.867 0.733 CB 1.386 16 residues pruned to eliminate duplicates Z: 21 15.266 1.852 0.536 0.787 0.950 0.700 CB 0.982 21 residues pruned to eliminate duplicates Z: 21 18.470 1.947 0.497 0.709 0.950 0.650 CB 1.234 21 residues pruned to eliminate duplicates Z: 23 21.266 1.867 0.779 0.714 0.955 0.545 CB 1.177 18 residues pruned to eliminate duplicates Z: 15 22.657 1.986 0.876 0.882 1.000 0.643 CB 1.176 15 residues pruned to eliminate duplicates Z: 21 18.169 1.869 0.807 0.708 0.950 0.650 CB 1.048 21 residues pruned to eliminate duplicates Z: 18 18.975 1.929 0.878 0.809 0.882 0.588 CB 1.100 18 residues pruned to eliminate duplicates Z: 17 20.220 1.958 0.799 0.723 1.000 0.688 CB 1.173 17 residues pruned to eliminate duplicates Z: 21 17.025 1.855 0.775 0.773 0.950 0.550 CB 0.956 21 residues pruned to eliminate duplicates Z: 16 23.094 1.978 0.971 0.870 1.000 0.600 CB 1.116 16 residues pruned to eliminate duplicates Z: 13 22.704 2.002 0.759 0.851 0.917 0.583 CA 1.503 13 residues pruned to eliminate duplicates Z: 19 17.875 1.885 0.653 0.593 0.944 0.500 CB 1.309 19 residues pruned to eliminate duplicates Z: 25 17.721 1.876 0.696 0.543 0.833 0.500 CB 1.309 26 residues pruned to eliminate duplicates Z: 12 21.848 1.992 0.747 0.873 1.000 0.727 CA 1.379 12 residues pruned to eliminate duplicates Z: 21 18.325 1.906 0.542 0.609 0.950 0.700 CB 1.323 21 residues pruned to eliminate duplicates Z: 13 13.516 2.032 0.538 0.686 0.833 0.583 CB 1.263 13 residues pruned to eliminate duplicates Z: 27 17.391 1.816 0.679 0.513 0.846 0.577 CB 1.305 27 residues pruned to eliminate duplicates Z: 14 15.745 1.923 0.689 0.713 0.846 0.538 CB 1.310 14 residues pruned to eliminate duplicates Z: 14 14.433 1.927 0.492 0.604 0.923 0.538 CB 1.366 14 residues pruned to eliminate duplicates Z: 27 12.968 1.823 0.410 0.443 0.808 0.577 CB 1.299 27 residues pruned to eliminate duplicates Z: 14 16.043 1.908 0.373 0.684 0.923 0.615 CA 1.553 14 residues pruned to eliminate duplicates Z: 12 8.096 1.658 0.394 0.377 0.909 0.636 CA 1.325 12 residues pruned to eliminate duplicates Z: 10 7.843 1.834 0.343 0.516 0.778 0.667 CB 1.344 10 residues pruned to eliminate duplicates Z: 10 9.222 1.865 0.332 0.459 0.889 0.889 CB 1.451 10 residues pruned to eliminate duplicates Z: 12 7.483 1.830 0.340 0.366 0.818 0.545 CB 1.299 12 residues pruned to eliminate duplicates Z: 12 9.920 1.752 0.382 0.462 1.000 0.727 CB 1.284 11 residues pruned to eliminate duplicates Z: 6 5.101 1.394 0.725 0.427 1.000 0.800 O 1.024 Z: 9 5.815 1.708 0.409 0.507 0.750 0.375 N 1.131 15 residues pruned to eliminate duplicates Z: 22 15.627 1.752 0.496 0.509 0.952 0.476 CB 1.353 22 residues pruned to eliminate duplicates Z: 29 12.678 1.674 0.403 0.407 0.857 0.357 CB 1.313 29 residues pruned to eliminate duplicates Z: 10 8.163 1.647 0.322 0.494 0.889 0.222 N 1.414 10 residues pruned to eliminate duplicates Z: 9 9.038 1.682 0.680 0.665 0.750 0.625 N 1.294 9 residues pruned to eliminate duplicates Z: 12 10.865 1.698 0.554 0.495 0.909 0.455 N 1.373 12 residues pruned to eliminate duplicates Z: 32 14.292 1.673 0.446 0.446 0.903 0.484 CB 1.241 38 residues pruned to eliminate duplicates Z: 20 15.332 1.673 0.539 0.493 0.947 0.579 N 1.451 20 residues pruned to eliminate duplicates Z: 22 13.981 1.750 0.435 0.507 0.857 0.524 CB 1.407 22 residues pruned to eliminate duplicates Z: 27 11.487 1.660 0.513 0.458 0.769 0.538 CB 1.217 27 residues pruned to eliminate duplicates Z: 20 13.068 1.713 0.615 0.481 0.895 0.632 CB 1.234 20 residues pruned to eliminate duplicates Z: 26 13.143 1.718 0.361 0.464 0.880 0.560 CB 1.325 26 residues pruned to eliminate duplicates Z: 7 5.680 1.858 0.323 0.563 0.833 0.667 CB 1.065 7 residues pruned to eliminate duplicates Z: 7 6.900 2.031 0.007 0.527 0.833 0.167 CB 1.608 7 residues pruned to eliminate duplicates Z: 28 13.086 1.681 0.405 0.445 0.852 0.407 CB 1.325 24 residues pruned to eliminate duplicates Z: 6 3.916 1.649 0.038 0.274 1.000 0.600 CB 1.322 6 residues pruned to eliminate duplicates Z: 21 11.619 1.763 0.406 0.483 0.800 0.500 CB 1.333 21 residues pruned to eliminate duplicates Z: 26 14.845 1.758 0.402 0.517 0.880 0.560 CB 1.345 26 residues pruned to eliminate duplicates Z: 25 13.918 1.711 0.523 0.493 0.833 0.500 CB 1.318 25 residues pruned to eliminate duplicates Z: 36 17.957 1.785 0.540 0.508 0.886 0.457 CB 1.236 36 residues pruned to eliminate duplicates Z: 30 14.982 1.768 0.402 0.455 0.897 0.552 CB 1.312 30 residues pruned to eliminate duplicates Z: 16 10.428 1.803 0.223 0.464 0.933 0.667 N 1.357 16 residues pruned to eliminate duplicates Z: 23 9.540 1.781 0.404 0.443 0.818 0.500 CB 1.054 23 residues pruned to eliminate duplicates Z: 16 14.162 1.897 0.508 0.567 0.933 0.533 CB 1.283 16 residues pruned to eliminate duplicates Z: 19 18.116 1.832 0.607 0.607 0.944 0.778 CB 1.388 19 residues pruned to eliminate duplicates Z: 14 8.700 1.840 0.414 0.350 0.846 0.462 CB 1.290 14 residues pruned to eliminate duplicates Z: 21 14.398 1.797 0.528 0.482 0.900 0.500 CB 1.326 21 residues pruned to eliminate duplicates Z: 20 12.263 1.791 0.512 0.467 0.789 0.579 CB 1.361 20 residues pruned to eliminate duplicates Z: 16 13.892 1.850 0.682 0.568 0.933 0.733 CB 1.156 16 residues pruned to eliminate duplicates Z: 16 12.536 1.861 0.298 0.677 0.867 0.733 CB 1.314 16 residues pruned to eliminate duplicates Z: 14 11.775 1.907 0.166 0.609 0.923 0.692 CB 1.435 14 residues pruned to eliminate duplicates Z: 10 6.960 1.810 0.533 0.395 0.667 0.667 CB 1.402 10 residues pruned to eliminate duplicates Z: 13 8.297 1.690 0.471 0.467 0.833 0.250 CB 1.196 13 residues pruned to eliminate duplicates Z: 14 9.453 1.642 0.447 0.482 0.846 0.462 O 1.329 14 residues pruned to eliminate duplicates Z: 15 10.772 1.797 0.397 0.523 0.857 0.500 CB 1.308 15 residues pruned to eliminate duplicates Z: 17 15.484 1.844 0.379 0.716 0.938 0.562 CB 1.336 17 residues pruned to eliminate duplicates Z: 27 15.053 1.697 0.404 0.598 0.885 0.500 CB 1.276 27 residues pruned to eliminate duplicates Z: 32 13.079 1.816 0.198 0.532 0.839 0.581 CB 1.247 32 residues pruned to eliminate duplicates Z: 11 6.538 1.735 0.363 0.650 0.700 0.400 CB 1.086 11 residues pruned to eliminate duplicates Z: 16 9.112 1.785 0.471 0.487 0.733 0.467 CB 1.238 16 residues pruned to eliminate duplicates Z: 12 7.611 1.600 0.282 0.612 0.818 0.455 CB 1.229 12 residues pruned to eliminate duplicates Z: 34 13.257 1.703 0.452 0.442 0.848 0.485 CB 1.167 34 residues pruned to eliminate duplicates Z: 16 10.325 1.729 0.395 0.516 0.867 0.533 CB 1.255 16 residues pruned to eliminate duplicates Z: 12 4.526 1.851 0.464 0.178 0.727 0.455 CB 1.021 12 residues pruned to eliminate duplicates Z: 12 9.797 1.885 0.617 0.484 0.727 0.455 CB 1.354 12 residues pruned to eliminate duplicates Z: 10 7.230 1.905 0.747 0.446 0.667 0.556 CB 1.148 10 residues pruned to eliminate duplicates Z: 13 8.398 1.882 0.497 0.414 0.750 0.333 CB 1.256 13 residues pruned to eliminate duplicates Z: 14 6.265 1.719 0.467 0.364 0.769 0.538 CB 1.036 14 residues pruned to eliminate duplicates Z: 10 5.752 1.830 0.517 0.351 0.667 0.556 CB 1.217 10 residues pruned to eliminate duplicates Z: 6 4.897 1.841 0.264 0.555 1.000 0.400 CB 0.893 Z: 6 2.843 1.598 0.676 0.364 0.600 0.400 CB 0.917 Z: 6 3.252 1.446 0.849 0.353 0.800 0.600 CA 0.797 6 residues pruned to eliminate duplicates Z: 33 23.125 1.995 0.427 0.540 0.906 0.656 CB 1.524 47 residues pruned to eliminate duplicates Z: 6 7.490 1.564 1.169 0.477 1.000 1.000 N 1.011 6 residues pruned to eliminate duplicates Z: 28 18.159 1.962 0.566 0.419 0.852 0.593 CB 1.452 29 residues pruned to eliminate duplicates Z: 6 4.766 2.125 0.056 0.391 1.000 0.600 CB 1.067 6 residues pruned to eliminate duplicates Z: 28 23.144 2.019 0.508 0.546 0.889 0.630 CB 1.574 27 residues pruned to eliminate duplicates Z: 20 19.319 1.863 0.497 0.675 0.947 0.632 CB 1.428 19 residues pruned to eliminate duplicates Z: 17 20.566 1.991 0.358 0.705 0.938 0.688 CB 1.683 17 residues pruned to eliminate duplicates Z: 16 23.173 2.002 0.312 0.800 1.000 0.733 CB 1.753 16 residues pruned to eliminate duplicates Z: 20 14.842 1.875 0.282 0.605 0.947 0.632 CB 1.354 20 residues pruned to eliminate duplicates Z: 16 23.525 2.055 0.545 0.741 0.933 0.667 CB 1.651 16 residues pruned to eliminate duplicates Z: 34 20.274 1.937 0.436 0.469 0.879 0.636 CB 1.490 34 residues pruned to eliminate duplicates Z: 27 18.828 1.945 0.475 0.534 0.846 0.615 CB 1.470 27 residues pruned to eliminate duplicates Z: 17 24.775 2.013 0.628 0.717 0.938 0.812 CB 1.657 17 residues pruned to eliminate duplicates Z: 25 21.506 2.008 0.565 0.566 0.875 0.708 CB 1.497 25 residues pruned to eliminate duplicates Z: 18 22.697 1.987 0.466 0.740 0.941 0.824 CB 1.620 18 residues pruned to eliminate duplicates Z: 18 24.025 2.044 0.519 0.673 0.941 0.647 CB 1.700 18 residues pruned to eliminate duplicates Z: 14 29.127 2.156 0.528 0.859 1.000 0.846 CB 1.804 14 residues pruned to eliminate duplicates Z: 18 19.938 1.984 0.496 0.701 0.824 0.765 N 1.647 18 residues pruned to eliminate duplicates Z: 24 17.530 1.953 0.526 0.505 0.870 0.609 CB 1.403 24 residues pruned to eliminate duplicates Z: 17 25.037 1.987 0.543 0.676 1.000 0.688 N 1.734 17 residues pruned to eliminate duplicates Z: 10 10.767 1.756 0.313 0.857 1.000 0.889 CB 1.147 10 residues pruned to eliminate duplicates Z: 7 6.253 1.324 0.695 0.613 1.000 0.667 CA 1.023 7 residues pruned to eliminate duplicates Z: 13 13.016 1.770 0.602 0.803 1.000 0.667 CB 1.017 13 residues pruned to eliminate duplicates Z: 14 14.504 1.777 0.724 0.702 1.000 0.769 CB 1.092 14 residues pruned to eliminate duplicates Z: 13 13.114 1.752 0.774 0.801 1.000 0.750 CB 0.936 13 residues pruned to eliminate duplicates Z: 12 14.647 1.883 0.809 0.753 1.000 0.636 CB 1.034 12 residues pruned to eliminate duplicates Z: 12 14.000 1.865 0.845 0.752 1.000 0.727 CB 0.980 12 residues pruned to eliminate duplicates Z: 12 14.256 1.859 0.842 0.726 1.000 0.727 CB 1.024 12 residues pruned to eliminate duplicates Z: 13 13.457 1.821 0.629 0.749 1.000 0.750 CB 1.048 13 residues pruned to eliminate duplicates Z: 12 11.513 1.801 0.763 0.653 1.000 0.636 CB 0.948 12 residues pruned to eliminate duplicates Z: 12 13.718 1.835 0.937 0.806 0.909 0.636 CB 0.980 12 residues pruned to eliminate duplicates Z: 13 9.475 1.777 0.777 0.678 0.917 0.667 CB 0.802 13 residues pruned to eliminate duplicates Z: 11 12.715 1.875 0.660 0.517 1.000 0.400 CB 1.270 11 residues pruned to eliminate duplicates Z: 21 10.675 1.683 0.390 0.455 0.900 0.350 CB 1.188 21 residues pruned to eliminate duplicates Z: 9 7.852 1.767 0.524 0.343 0.875 0.250 N 1.397 9 residues pruned to eliminate duplicates Z: 11 9.362 1.765 0.670 0.404 0.900 0.300 CB 1.235 11 residues pruned to eliminate duplicates Z: 25 12.915 1.705 0.524 0.356 1.000 0.500 CB 1.185 30 residues pruned to eliminate duplicates Z: 6 6.170 1.581 0.545 0.494 1.000 0.600 CA 1.136 6 residues pruned to eliminate duplicates Z: 14 10.470 1.727 0.519 0.472 0.846 0.462 CB 1.346 14 residues pruned to eliminate duplicates Z: 24 12.891 1.704 0.518 0.412 0.913 0.522 CB 1.248 24 residues pruned to eliminate duplicates Z: 10 9.401 1.783 0.378 0.636 0.889 0.778 CA 1.264 10 residues pruned to eliminate duplicates Z: 11 9.688 1.764 0.596 0.528 0.800 0.500 CA 1.323 11 residues pruned to eliminate duplicates Z: 20 15.809 1.730 0.813 0.512 0.842 0.368 CB 1.356 20 residues pruned to eliminate duplicates Z: 10 11.106 1.726 0.568 0.692 0.889 0.778 CA 1.291 10 residues pruned to eliminate duplicates Z: 16 10.022 1.601 0.672 0.416 0.867 0.533 CB 1.217 16 residues pruned to eliminate duplicates Z: 10 5.431 1.499 0.611 0.329 0.889 0.333 CB 1.017 10 residues pruned to eliminate duplicates Z: 10 6.422 1.504 0.593 0.436 0.889 0.444 N 1.074 10 residues pruned to eliminate duplicates Z: 13 8.804 1.432 0.862 0.438 0.833 0.417 CB 1.218 19 residues pruned to eliminate duplicates 180 residues left after pruning, divided into chains as follows: A: 6 B: 21 C: 50 D: 34 E: 10 F: 13 G: 25 H: 21 CC for partial structure against native data = 28.73 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.470, Connect. = 0.644 for dens.mod. cycle 1 = 0.300, Contrast = 0.554, Connect. = 0.676 for dens.mod. cycle 2 = 0.300, Contrast = 0.641, Connect. = 0.712 for dens.mod. cycle 3 = 0.300, Contrast = 0.648, Connect. = 0.717 for dens.mod. cycle 4 = 0.300, Contrast = 0.657, Connect. = 0.721 for dens.mod. cycle 5 = 0.300, Contrast = 0.659, Connect. = 0.724 for dens.mod. cycle 6 = 0.300, Contrast = 0.662, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.663, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.663, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.663, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1042 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 228 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.596 1.838 0.489 0.747 1.000 1.000 CB 0.733 B: 6 4.970 1.706 0.460 0.459 0.800 0.800 CB 1.163 C: 16 19.154 1.842 0.679 0.894 1.000 0.867 CB 1.148 7 residues pruned to eliminate duplicates D: 15 19.623 1.939 0.676 0.893 1.000 0.857 CB 1.158 14 residues pruned to eliminate duplicates E: 16 24.363 1.997 0.426 0.843 1.000 1.000 CB 1.645 F: 11 18.945 1.906 0.444 0.787 1.000 0.700 CB 1.691 G: 7 4.826 1.799 0.286 0.543 0.667 0.500 CB 1.224 6 residues pruned to eliminate duplicates H: 11 12.858 1.971 0.175 0.879 1.000 0.800 CA 1.273 I: 17 23.242 1.953 0.710 0.859 1.000 0.812 CB 1.280 16 residues pruned to eliminate duplicates J: 16 20.248 1.886 0.342 0.869 1.000 0.733 CB 1.509 16 residues pruned to eliminate duplicates K: 15 20.664 1.883 0.572 0.861 1.000 0.786 N 1.371 11 residues pruned to eliminate duplicates L: 12 19.734 1.939 0.666 0.874 1.000 0.727 N 1.341 11 residues pruned to eliminate duplicates M: 17 14.212 1.750 0.454 0.797 0.875 0.500 CB 1.230 17 residues pruned to eliminate duplicates N: 14 25.231 2.018 0.514 0.896 1.000 0.923 CB 1.641 14 residues pruned to eliminate duplicates O: 28 16.101 1.771 0.500 0.457 0.926 0.519 CB 1.317 7 residues pruned to eliminate duplicates P: 6 5.602 1.481 0.703 0.564 0.800 0.600 CA 1.167 Q: 16 20.760 1.960 0.452 0.771 0.867 0.667 CB 1.709 16 residues pruned to eliminate duplicates R: 7 6.459 1.729 0.111 0.495 1.000 0.833 N 1.380 S: 6 3.992 1.648 0.186 0.659 0.600 0.400 O 1.313 T: 17 21.237 1.795 0.436 0.928 1.000 0.875 CB 1.443 17 residues pruned to eliminate duplicates U: 14 19.282 1.983 0.300 0.918 1.000 1.000 CB 1.463 14 residues pruned to eliminate duplicates V: 16 26.622 1.978 0.822 0.790 1.000 0.733 CB 1.479 16 residues pruned to eliminate duplicates W: 12 20.542 1.932 0.821 0.858 1.000 0.636 CA 1.296 12 residues pruned to eliminate duplicates X: 9 4.372 1.637 0.844 0.313 0.750 0.500 CB 0.840 Y: 9 9.122 1.648 0.491 0.841 0.875 0.750 CA 1.119 Z: 11 16.872 1.851 0.454 0.832 1.000 0.800 N 1.488 11 residues pruned to eliminate duplicates Z: 17 26.923 1.931 0.726 0.775 1.000 0.562 CB 1.583 16 residues pruned to eliminate duplicates Z: 17 23.664 1.938 0.584 0.838 1.000 0.688 CB 1.440 17 residues pruned to eliminate duplicates Z: 6 4.428 1.768 0.011 0.465 1.000 0.600 CB 1.149 7 residues pruned to eliminate duplicates Z: 22 13.334 1.917 0.413 0.429 0.857 0.667 CB 1.348 12 residues pruned to eliminate duplicates Z: 8 8.693 1.836 0.446 0.834 0.857 0.714 CB 1.083 Z: 17 14.740 1.672 0.294 0.886 0.938 0.812 CB 1.311 17 residues pruned to eliminate duplicates Z: 12 7.052 1.981 0.705 0.352 0.727 0.545 CB 1.017 12 residues pruned to eliminate duplicates Z: 13 14.311 1.871 0.385 0.893 1.000 0.500 CB 1.145 13 residues pruned to eliminate duplicates Z: 16 25.566 1.942 0.934 0.922 1.000 0.800 CB 1.236 15 residues pruned to eliminate duplicates Z: 7 2.659 1.418 -0.027 0.453 0.833 0.333 N 0.991 7 residues pruned to eliminate duplicates Z: 8 9.270 1.886 0.362 0.716 1.000 0.571 CB 1.122 7 residues pruned to eliminate duplicates Z: 11 10.343 1.505 0.911 0.812 0.900 0.600 CA 0.963 10 residues pruned to eliminate duplicates Z: 16 21.827 1.821 0.601 0.860 0.933 0.667 CB 1.523 15 residues pruned to eliminate duplicates Z: 13 16.825 1.812 0.707 0.872 0.833 0.667 CA 1.373 13 residues pruned to eliminate duplicates Z: 6 2.467 1.568 0.919 0.305 0.600 0.600 CB 0.758 Z: 15 18.642 1.893 0.444 0.820 1.000 0.643 CB 1.381 15 residues pruned to eliminate duplicates Z: 16 11.363 1.550 0.533 0.449 1.000 0.600 CB 1.301 Z: 20 13.730 1.738 0.570 0.556 0.842 0.474 CB 1.299 20 residues pruned to eliminate duplicates Z: 10 6.047 1.672 0.055 0.636 1.000 0.778 CB 1.006 10 residues pruned to eliminate duplicates Z: 10 5.194 1.534 0.407 0.611 0.778 0.556 CB 0.928 Z: 15 11.328 1.794 0.247 0.861 0.929 0.714 CB 1.071 15 residues pruned to eliminate duplicates Z: 12 6.241 1.537 0.399 0.294 0.909 0.455 CA 1.213 Z: 13 11.983 1.771 0.627 0.624 0.750 0.667 N 1.424 13 residues pruned to eliminate duplicates Z: 16 17.495 1.946 0.473 0.724 1.000 0.867 CB 1.288 16 residues pruned to eliminate duplicates Z: 33 15.541 1.902 0.421 0.444 0.875 0.531 CB 1.230 33 residues pruned to eliminate duplicates Z: 12 7.501 1.535 0.473 0.443 0.818 0.455 CA 1.296 12 residues pruned to eliminate duplicates Z: 14 18.139 1.825 0.703 0.831 0.923 0.692 N 1.317 14 residues pruned to eliminate duplicates Z: 17 21.110 1.908 0.477 0.818 1.000 0.625 CB 1.420 17 residues pruned to eliminate duplicates Z: 6 12.096 1.775 0.825 0.795 1.000 0.800 O 1.289 Z: 8 15.884 1.793 0.706 0.874 1.000 0.714 CA 1.428 9 residues pruned to eliminate duplicates Z: 18 19.743 1.933 0.408 0.822 1.000 0.706 CB 1.331 18 residues pruned to eliminate duplicates Z: 8 12.439 1.867 0.814 0.845 0.857 0.714 CA 1.204 8 residues pruned to eliminate duplicates Z: 11 17.225 1.940 0.678 0.813 0.900 0.500 CA 1.416 11 residues pruned to eliminate duplicates Z: 7 7.566 1.822 0.355 0.756 1.000 0.833 CB 0.997 7 residues pruned to eliminate duplicates Z: 8 3.478 1.565 0.636 0.419 0.571 0.429 CB 0.978 Z: 9 8.570 1.687 0.900 0.753 0.875 0.500 CA 0.862 9 residues pruned to eliminate duplicates Z: 9 18.304 1.886 1.101 0.719 1.000 0.375 CB 1.340 9 residues pruned to eliminate duplicates Z: 10 9.171 1.864 0.144 0.815 1.000 0.778 CB 1.090 10 residues pruned to eliminate duplicates Z: 10 11.476 1.799 0.402 0.893 1.000 0.778 CB 1.089 6 residues pruned to eliminate duplicates Z: 11 10.238 1.945 0.403 0.350 0.900 0.600 CA 1.551 11 residues pruned to eliminate duplicates Z: 6 5.515 1.631 0.348 0.696 1.000 1.000 CB 0.937 Z: 7 4.198 1.752 0.414 0.430 1.000 0.500 CB 0.744 Z: 10 9.577 1.825 0.251 0.798 0.889 0.889 CB 1.211 9 residues pruned to eliminate duplicates Z: 6 4.583 1.724 -0.037 0.813 1.000 0.600 CB 0.940 Z: 10 9.892 1.766 0.292 0.856 1.000 0.889 CB 1.065 14 residues pruned to eliminate duplicates Z: 16 22.804 1.907 1.007 0.875 0.933 0.867 CB 1.199 16 residues pruned to eliminate duplicates Z: 15 5.555 1.680 0.390 0.274 0.714 0.286 CB 1.149 10 residues pruned to eliminate duplicates Z: 14 17.814 1.807 0.591 0.869 1.000 0.615 N 1.256 14 residues pruned to eliminate duplicates Z: 6 4.666 1.624 0.794 0.599 0.600 0.600 N 1.086 6 residues pruned to eliminate duplicates Z: 6 4.467 1.368 1.327 0.298 0.800 0.400 O 0.982 Z: 17 26.713 1.923 0.719 0.781 1.000 0.625 CB 1.577 36 residues pruned to eliminate duplicates Z: 8 3.776 1.589 0.406 0.217 0.714 0.571 O 1.247 6 residues pruned to eliminate duplicates Z: 16 25.980 1.980 0.552 0.818 1.000 0.933 CB 1.657 15 residues pruned to eliminate duplicates Z: 9 9.791 1.796 0.513 0.719 1.000 1.000 CB 1.045 10 residues pruned to eliminate duplicates Z: 8 10.705 1.704 0.453 0.807 1.000 0.571 CA 1.251 8 residues pruned to eliminate duplicates Z: 16 3.494 1.546 0.700 0.102 0.533 0.267 CA 1.069 Z: 10 18.444 1.867 0.729 0.739 1.000 0.778 N 1.538 10 residues pruned to eliminate duplicates Z: 6 3.552 1.724 0.867 0.669 0.800 0.800 CB 0.528 Z: 6 3.794 1.444 0.169 0.455 1.000 0.800 CB 1.052 Z: 17 19.842 1.868 0.809 0.858 1.000 0.812 CB 1.080 17 residues pruned to eliminate duplicates Z: 7 2.247 1.167 0.672 0.324 0.833 0.333 N 0.685 Z: 10 6.992 1.792 0.594 0.549 0.889 0.333 CB 0.875 10 residues pruned to eliminate duplicates Z: 9 4.694 1.730 0.477 0.446 0.750 0.375 CB 0.916 6 residues pruned to eliminate duplicates Z: 16 19.361 1.879 0.337 0.869 1.000 0.733 CB 1.454 16 residues pruned to eliminate duplicates Z: 7 9.317 1.861 0.620 0.855 0.833 0.833 CA 1.118 7 residues pruned to eliminate duplicates Z: 6 4.964 1.443 0.914 0.452 0.800 0.600 CB 1.055 Z: 17 10.380 1.567 0.791 0.562 0.938 0.375 CB 0.929 8 residues pruned to eliminate duplicates Z: 16 26.155 1.957 0.570 0.848 1.000 0.800 CB 1.630 16 residues pruned to eliminate duplicates Z: 11 4.913 1.590 0.425 0.341 0.700 0.500 O 1.164 7 residues pruned to eliminate duplicates Z: 7 2.238 1.249 0.156 0.390 0.833 0.500 CB 0.853 Z: 6 2.993 1.548 0.181 0.345 0.800 0.600 CB 1.082 6 residues pruned to eliminate duplicates Z: 9 10.151 1.733 0.618 0.815 1.000 0.875 CB 0.974 8 residues pruned to eliminate duplicates Z: 7 4.435 1.504 0.157 0.648 0.667 0.500 N 1.359 Z: 7 5.510 1.575 0.567 0.600 0.833 0.833 CB 0.994 Z: 30 14.382 1.808 0.384 0.547 0.862 0.552 CB 1.182 37 residues pruned to eliminate duplicates Z: 11 9.346 1.821 0.709 0.709 0.700 0.700 CB 1.122 11 residues pruned to eliminate duplicates Z: 12 4.008 1.430 0.477 0.330 0.636 0.364 CB 1.083 12 residues pruned to eliminate duplicates Z: 7 4.088 1.524 0.299 0.443 0.833 0.333 N 1.073 7 residues pruned to eliminate duplicates 6 1.116 1.330 0.652 0.100 0.600 0.200 CB 0.631 ? Z: 6 2.294 1.184 0.778 0.710 0.800 0.600 O 0.503 Z: 6 3.082 1.541 -0.207 0.822 1.000 0.800 CB 0.853 Z: 11 3.812 1.599 0.225 0.337 0.800 0.600 CB 0.919 11 residues pruned to eliminate duplicates Z: 10 3.417 1.632 0.173 0.516 0.778 0.222 CB 0.753 10 residues pruned to eliminate duplicates Z: 6 5.701 1.360 0.646 0.715 1.000 1.000 N 0.938 6 residues pruned to eliminate duplicates Z: 27 11.719 1.709 0.257 0.489 0.885 0.615 CB 1.223 27 residues pruned to eliminate duplicates Z: 16 24.894 1.911 0.700 0.874 1.000 0.733 CB 1.440 16 residues pruned to eliminate duplicates Z: 7 4.088 1.498 0.126 0.483 0.833 0.667 O 1.209 Z: 9 19.326 2.147 0.542 0.920 1.000 1.000 CB 1.453 9 residues pruned to eliminate duplicates 6 1.417 1.254 0.349 0.343 0.600 0.200 C 0.741 ? Using tripeptides from previous cycle as seeds Z: 8 7.747 1.684 0.382 0.458 1.000 0.429 CB 1.313 8 residues pruned to eliminate duplicates Z: 6 2.654 1.415 0.151 0.363 0.800 0.600 CB 1.055 6 residues pruned to eliminate duplicates Z: 9 3.524 1.573 0.204 0.422 0.750 0.375 CB 0.952 9 residues pruned to eliminate duplicates Z: 9 3.141 1.415 0.230 0.411 0.750 0.625 CB 0.934 9 residues pruned to eliminate duplicates Z: 7 10.628 1.907 0.572 0.596 1.000 0.500 CB 1.321 7 residues pruned to eliminate duplicates Z: 7 11.282 1.894 0.612 0.586 1.000 0.333 CB 1.389 7 residues pruned to eliminate duplicates Z: 9 5.403 1.710 0.482 0.576 0.875 0.375 CB 0.801 9 residues pruned to eliminate duplicates Z: 22 15.432 1.787 0.516 0.567 0.905 0.429 CB 1.288 22 residues pruned to eliminate duplicates Z: 18 22.868 1.994 0.672 0.805 1.000 0.765 CB 1.275 18 residues pruned to eliminate duplicates Z: 41 19.381 1.855 0.605 0.522 0.900 0.500 CB 1.119 18 residues pruned to eliminate duplicates Z: 17 19.288 1.966 0.598 0.815 0.938 0.688 CB 1.245 17 residues pruned to eliminate duplicates Z: 19 22.410 1.964 0.708 0.767 1.000 0.667 CB 1.243 19 residues pruned to eliminate duplicates Z: 19 16.608 1.854 0.650 0.701 1.000 0.611 CB 1.065 19 residues pruned to eliminate duplicates Z: 20 19.631 1.863 0.810 0.712 0.947 0.421 CB 1.164 20 residues pruned to eliminate duplicates Z: 20 18.782 1.867 0.770 0.738 1.000 0.579 CB 1.053 20 residues pruned to eliminate duplicates Z: 21 19.699 1.858 0.834 0.694 0.950 0.700 CB 1.140 21 residues pruned to eliminate duplicates Z: 19 23.227 1.961 0.820 0.768 1.000 0.500 CB 1.210 19 residues pruned to eliminate duplicates Z: 19 20.399 1.968 0.658 0.770 0.944 0.444 CB 1.229 19 residues pruned to eliminate duplicates Z: 18 23.062 1.974 0.820 0.743 1.000 0.588 CB 1.253 18 residues pruned to eliminate duplicates Z: 20 23.450 1.946 0.915 0.732 1.000 0.474 CB 1.171 20 residues pruned to eliminate duplicates Z: 21 21.836 1.894 0.814 0.738 1.000 0.450 CB 1.148 21 residues pruned to eliminate duplicates Z: 20 24.300 1.917 0.825 0.791 0.947 0.684 CB 1.303 20 residues pruned to eliminate duplicates Z: 6 4.311 1.531 0.519 0.442 0.800 0.600 N 1.099 Z: 8 3.403 1.532 0.489 0.423 1.000 0.429 CB 0.611 6 residues pruned to eliminate duplicates Z: 7 9.879 1.793 0.618 0.701 0.833 0.500 N 1.389 7 residues pruned to eliminate duplicates Z: 19 16.295 1.778 0.521 0.583 0.944 0.611 CB 1.388 19 residues pruned to eliminate duplicates Z: 6 8.019 1.884 0.219 0.740 1.000 0.200 CB 1.259 6 residues pruned to eliminate duplicates Z: 27 11.997 1.737 0.432 0.467 0.846 0.500 CB 1.155 27 residues pruned to eliminate duplicates Z: 18 13.808 1.726 0.547 0.590 0.882 0.529 CB 1.304 18 residues pruned to eliminate duplicates Z: 28 16.439 1.772 0.564 0.488 0.963 0.593 CB 1.200 27 residues pruned to eliminate duplicates Z: 10 10.533 1.631 0.711 0.568 1.000 0.556 N 1.177 10 residues pruned to eliminate duplicates Z: 19 13.191 1.765 0.622 0.526 0.833 0.556 CB 1.271 19 residues pruned to eliminate duplicates Z: 15 9.128 1.729 0.472 0.442 0.857 0.500 CB 1.187 15 residues pruned to eliminate duplicates Z: 18 9.457 1.762 0.341 0.489 0.824 0.588 CB 1.192 18 residues pruned to eliminate duplicates Z: 18 11.330 1.684 0.313 0.529 0.882 0.588 CB 1.369 18 residues pruned to eliminate duplicates Z: 17 9.117 1.598 0.493 0.491 0.875 0.625 CB 1.102 17 residues pruned to eliminate duplicates Z: 11 6.522 1.715 0.120 0.487 0.800 0.200 CB 1.359 11 residues pruned to eliminate duplicates Z: 9 3.038 1.617 0.458 0.268 0.500 0.250 CB 1.186 9 residues pruned to eliminate duplicates Z: 13 4.217 1.624 0.103 0.200 0.917 0.333 N 1.059 13 residues pruned to eliminate duplicates Z: 22 12.244 1.875 0.328 0.435 0.810 0.476 CB 1.418 22 residues pruned to eliminate duplicates Z: 12 6.558 1.741 0.241 0.393 0.727 0.364 CB 1.410 12 residues pruned to eliminate duplicates Z: 14 8.865 1.827 0.172 0.397 0.846 0.462 CB 1.512 14 residues pruned to eliminate duplicates Z: 24 13.125 1.797 0.422 0.490 0.783 0.435 CB 1.382 24 residues pruned to eliminate duplicates Z: 30 15.549 1.753 0.463 0.485 0.862 0.517 N 1.326 30 residues pruned to eliminate duplicates Z: 15 6.206 1.621 0.265 0.437 0.714 0.286 CB 1.209 15 residues pruned to eliminate duplicates Z: 16 6.869 1.716 0.257 0.346 0.800 0.533 CB 1.215 16 residues pruned to eliminate duplicates Z: 18 12.394 1.805 0.435 0.529 0.882 0.824 CB 1.278 18 residues pruned to eliminate duplicates Z: 20 13.876 1.879 0.305 0.553 0.895 0.632 CB 1.378 20 residues pruned to eliminate duplicates Z: 19 13.272 1.862 0.380 0.503 0.889 0.444 CB 1.365 19 residues pruned to eliminate duplicates Z: 27 7.357 1.641 0.323 0.357 0.731 0.346 CB 1.060 27 residues pruned to eliminate duplicates Z: 13 11.008 1.932 0.193 0.645 0.750 0.583 CB 1.606 13 residues pruned to eliminate duplicates Z: 15 8.035 1.909 0.376 0.488 0.571 0.500 CB 1.447 15 residues pruned to eliminate duplicates Z: 39 14.758 1.758 0.438 0.512 0.763 0.368 CB 1.227 39 residues pruned to eliminate duplicates Z: 13 10.431 1.901 0.292 0.615 0.750 0.583 CB 1.465 13 residues pruned to eliminate duplicates Z: 14 10.395 1.840 0.264 0.499 0.923 0.615 CB 1.345 14 residues pruned to eliminate duplicates Z: 41 17.180 1.835 0.440 0.536 0.750 0.475 CB 1.322 41 residues pruned to eliminate duplicates Z: 32 14.711 1.867 0.234 0.562 0.806 0.387 CB 1.338 32 residues pruned to eliminate duplicates Z: 25 18.375 1.876 0.400 0.664 0.917 0.708 CB 1.339 24 residues pruned to eliminate duplicates Z: 15 21.583 1.903 0.476 0.888 1.000 0.714 N 1.481 15 residues pruned to eliminate duplicates Z: 16 17.409 1.904 0.355 0.799 0.867 0.667 CB 1.547 16 residues pruned to eliminate duplicates Z: 10 9.267 1.752 0.259 0.684 0.889 0.556 CB 1.330 10 residues pruned to eliminate duplicates Z: 17 18.433 1.948 0.285 0.772 1.000 0.688 CB 1.447 17 residues pruned to eliminate duplicates Z: 15 17.021 1.915 0.534 0.804 0.857 0.571 CB 1.386 15 residues pruned to eliminate duplicates Z: 14 19.013 1.923 0.510 0.867 1.000 0.615 CB 1.328 14 residues pruned to eliminate duplicates Z: 6 3.201 1.504 0.350 0.274 0.800 0.400 CA 1.139 7 residues pruned to eliminate duplicates Z: 6 4.092 1.403 0.635 0.322 1.000 0.400 CA 0.971 6 residues pruned to eliminate duplicates Z: 32 14.571 1.881 0.462 0.449 0.839 0.613 CB 1.196 50 residues pruned to eliminate duplicates Z: 18 10.949 1.883 0.529 0.395 0.824 0.529 CB 1.252 19 residues pruned to eliminate duplicates Z: 6 7.074 1.737 0.671 0.529 1.000 0.800 N 1.059 6 residues pruned to eliminate duplicates Z: 19 9.528 1.801 0.506 0.319 0.889 0.389 CB 1.138 26 residues pruned to eliminate duplicates Z: 13 12.641 1.972 0.667 0.356 1.000 0.583 CB 1.297 13 residues pruned to eliminate duplicates Z: 33 20.406 1.949 0.447 0.538 0.875 0.656 CB 1.409 33 residues pruned to eliminate duplicates Z: 29 17.408 1.925 0.281 0.496 0.929 0.643 CB 1.443 29 residues pruned to eliminate duplicates Z: 12 4.958 1.929 0.516 0.147 0.727 0.545 N 1.087 12 residues pruned to eliminate duplicates Z: 29 16.823 1.992 0.278 0.458 0.893 0.536 CB 1.459 29 residues pruned to eliminate duplicates Z: 30 17.102 1.961 0.324 0.479 0.862 0.621 CB 1.449 30 residues pruned to eliminate duplicates Z: 25 8.923 1.869 0.427 0.302 0.833 0.375 CB 1.021 25 residues pruned to eliminate duplicates Z: 30 19.407 1.959 0.398 0.485 0.897 0.517 CB 1.490 30 residues pruned to eliminate duplicates Z: 29 16.338 1.974 0.418 0.427 0.821 0.607 CB 1.448 29 residues pruned to eliminate duplicates Z: 16 23.158 1.970 0.380 0.778 1.000 0.600 CA 1.721 Z: 16 25.805 1.997 0.509 0.836 1.000 0.867 CB 1.655 16 residues pruned to eliminate duplicates Z: 16 19.138 1.959 0.305 0.806 0.933 0.800 CB 1.586 16 residues pruned to eliminate duplicates Z: 17 19.151 1.918 0.420 0.775 0.938 0.688 CB 1.471 17 residues pruned to eliminate duplicates Z: 16 20.380 1.972 0.419 0.749 0.933 0.800 CB 1.613 16 residues pruned to eliminate duplicates Z: 16 24.675 2.018 0.487 0.738 1.000 0.733 CB 1.715 16 residues pruned to eliminate duplicates Z: 18 16.689 1.793 0.690 0.597 0.824 0.647 CB 1.480 16 residues pruned to eliminate duplicates Z: 16 22.408 1.960 0.496 0.807 0.933 0.733 CB 1.617 18 residues pruned to eliminate duplicates Z: 16 25.092 1.980 0.534 0.800 1.000 0.667 CA 1.640 16 residues pruned to eliminate duplicates Z: 17 24.436 1.858 0.682 0.809 1.000 0.750 CB 1.494 17 residues pruned to eliminate duplicates Z: 27 18.962 1.900 0.629 0.463 0.808 0.577 CB 1.544 43 residues pruned to eliminate duplicates Z: 18 24.105 1.961 0.668 0.671 0.941 0.706 CB 1.622 Z: 15 32.354 2.007 0.979 0.831 1.000 0.857 CB 1.636 18 residues pruned to eliminate duplicates Z: 16 29.149 1.994 0.792 0.799 1.000 0.733 CB 1.621 16 residues pruned to eliminate duplicates Z: 11 8.993 1.753 0.400 0.616 0.900 0.600 CB 1.154 11 residues pruned to eliminate duplicates Z: 9 9.788 1.867 0.366 0.700 1.000 0.875 CB 1.131 9 residues pruned to eliminate duplicates Z: 10 9.570 1.851 0.245 0.694 1.000 0.778 CB 1.159 10 residues pruned to eliminate duplicates Z: 11 9.976 1.796 0.321 0.684 1.000 0.700 CB 1.123 11 residues pruned to eliminate duplicates Z: 10 8.796 1.812 0.344 0.655 1.000 0.667 CB 1.043 10 residues pruned to eliminate duplicates Z: 11 8.813 1.776 0.327 0.722 1.000 0.800 CB 0.967 11 residues pruned to eliminate duplicates Z: 10 10.411 1.771 0.438 0.676 1.000 0.444 CB 1.159 10 residues pruned to eliminate duplicates Z: 10 8.023 1.790 0.106 0.660 1.000 0.667 CB 1.164 10 residues pruned to eliminate duplicates Z: 10 6.198 1.611 0.046 0.764 0.778 0.556 CB 1.247 10 residues pruned to eliminate duplicates Z: 12 11.753 1.827 0.668 0.817 1.000 0.818 CB 0.883 12 residues pruned to eliminate duplicates Z: 10 10.816 1.747 0.630 0.714 1.000 0.556 CB 1.043 10 residues pruned to eliminate duplicates Z: 12 11.161 1.815 0.578 0.712 1.000 0.727 CB 0.969 12 residues pruned to eliminate duplicates Z: 17 8.126 1.781 0.568 0.515 0.875 0.500 CB 0.819 17 residues pruned to eliminate duplicates Z: 13 11.426 1.745 0.560 0.761 1.000 0.750 CB 0.960 13 residues pruned to eliminate duplicates Z: 12 9.256 1.809 0.392 0.738 0.818 0.727 CB 1.094 12 residues pruned to eliminate duplicates Z: 19 9.888 1.778 0.477 0.587 0.889 0.556 CB 0.919 19 residues pruned to eliminate duplicates Z: 13 7.151 1.764 0.509 0.650 0.833 0.333 CB 0.809 13 residues pruned to eliminate duplicates Z: 11 10.809 1.791 0.644 0.777 1.000 0.700 CB 0.910 11 residues pruned to eliminate duplicates Z: 13 22.860 1.996 0.858 0.739 1.000 0.500 N 1.436 12 residues pruned to eliminate duplicates Z: 11 22.387 2.025 0.821 0.912 0.900 0.600 N 1.510 11 residues pruned to eliminate duplicates Z: 12 19.080 2.040 0.684 0.818 0.909 0.455 CB 1.398 12 residues pruned to eliminate duplicates Z: 13 12.930 1.890 0.784 0.669 0.917 0.667 CB 1.033 13 residues pruned to eliminate duplicates Z: 21 14.501 1.791 0.413 0.618 0.950 0.500 CB 1.206 20 residues pruned to eliminate duplicates Z: 11 24.500 2.143 0.708 0.897 1.000 0.600 N 1.516 11 residues pruned to eliminate duplicates Z: 13 19.712 2.039 0.645 0.755 0.917 0.833 CB 1.475 13 residues pruned to eliminate duplicates Z: 12 15.300 2.006 0.677 0.707 0.909 0.636 CB 1.250 12 residues pruned to eliminate duplicates 6 1.494 1.426 0.024 0.289 0.600 0.400 C 0.967 ? Z: 15 14.560 1.923 0.409 0.647 0.929 0.571 CB 1.349 15 residues pruned to eliminate duplicates Z: 7 3.873 1.495 0.390 0.348 0.833 0.500 CB 1.077 7 residues pruned to eliminate duplicates Z: 7 5.340 1.654 0.200 0.498 0.833 0.667 N 1.320 7 residues pruned to eliminate duplicates Z: 7 3.141 1.557 0.063 0.553 0.667 0.667 O 1.104 7 residues pruned to eliminate duplicates Z: 11 5.782 1.587 0.421 0.359 0.900 0.500 O 1.049 11 residues pruned to eliminate duplicates Z: 12 6.869 1.706 0.395 0.457 0.636 0.273 CB 1.429 12 residues pruned to eliminate duplicates Z: 10 5.514 1.602 0.285 0.527 0.667 0.667 N 1.305 10 residues pruned to eliminate duplicates Z: 12 7.440 1.618 0.571 0.451 0.818 0.455 N 1.135 12 residues pruned to eliminate duplicates Z: 11 8.367 1.650 0.349 0.472 0.900 0.900 CA 1.358 11 residues pruned to eliminate duplicates Z: 10 6.087 1.691 0.427 0.370 0.889 0.778 CB 1.087 10 residues pruned to eliminate duplicates Z: 11 3.006 1.645 -0.046 0.196 0.700 0.400 CB 1.242 Z: 6 4.974 1.542 0.530 0.480 1.000 0.800 CB 0.962 6 residues pruned to eliminate duplicates Z: 6 4.597 1.373 0.594 0.396 1.000 0.400 CA 1.049 6 residues pruned to eliminate duplicates Z: 20 15.269 1.792 0.487 0.463 1.000 0.632 CB 1.365 35 residues pruned to eliminate duplicates Z: 8 8.098 1.837 0.346 0.847 0.857 0.571 CA 1.072 8 residues pruned to eliminate duplicates Z: 28 12.721 1.717 0.448 0.412 0.889 0.481 CB 1.215 21 residues pruned to eliminate duplicates Z: 7 13.222 1.869 0.852 0.865 1.000 0.833 CA 1.143 7 residues pruned to eliminate duplicates Z: 11 10.620 1.721 0.670 0.626 0.900 0.800 CA 1.153 11 residues pruned to eliminate duplicates Z: 18 15.103 1.761 0.704 0.513 0.882 0.765 CB 1.365 28 residues pruned to eliminate duplicates Z: 9 15.380 1.723 0.832 0.779 1.000 0.500 CA 1.347 9 residues pruned to eliminate duplicates Z: 22 14.375 1.645 0.672 0.411 0.905 0.667 CB 1.383 17 residues pruned to eliminate duplicates Z: 10 14.162 1.787 0.692 0.640 1.000 0.778 CA 1.370 10 residues pruned to eliminate duplicates Z: 17 16.097 1.731 0.738 0.488 1.000 0.688 CA 1.354 17 residues pruned to eliminate duplicates Z: 6 3.597 1.598 0.820 0.267 0.800 0.200 CB 0.902 6 residues pruned to eliminate duplicates Z: 8 3.036 1.461 0.338 0.167 0.857 0.143 CB 1.026 8 residues pruned to eliminate duplicates Z: 11 8.251 1.455 0.689 0.385 1.000 0.400 CB 1.199 11 residues pruned to eliminate duplicates Z: 10 6.708 1.492 0.379 0.416 1.000 0.333 N 1.186 10 residues pruned to eliminate duplicates Z: 19 16.496 1.729 0.664 0.537 0.944 0.667 CB 1.381 19 residues pruned to eliminate duplicates Z: 24 11.286 1.633 0.606 0.434 0.913 0.478 CB 1.053 24 residues pruned to eliminate duplicates 181 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 44 E: 16 F: 21 G: 15 H: 10 I: 10 J: 24 K: 23 CC for partial structure against native data = 29.25 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.485, Connect. = 0.645 for dens.mod. cycle 1 = 0.300, Contrast = 0.568, Connect. = 0.677 for dens.mod. cycle 2 = 0.300, Contrast = 0.657, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.662, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.669, Connect. = 0.723 for dens.mod. cycle 5 = 0.300, Contrast = 0.670, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.672, Connect. = 0.727 for dens.mod. cycle 7 = 0.300, Contrast = 0.670, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.670, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.668, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1044 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 213 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 18.878 1.977 0.412 0.875 1.000 0.812 CB 1.229 B: 17 19.507 1.923 0.527 0.774 0.875 0.812 CA 1.490 C: 16 21.171 2.024 0.453 0.856 1.000 0.733 CB 1.371 17 residues pruned to eliminate duplicates D: 13 17.254 1.846 0.581 0.786 0.917 0.833 CA 1.447 13 residues pruned to eliminate duplicates E: 16 15.879 2.005 0.286 0.859 1.000 0.933 CB 1.170 16 residues pruned to eliminate duplicates F: 9 14.070 2.080 0.261 0.837 1.000 0.625 CB 1.418 G: 12 11.854 1.747 0.372 0.879 0.909 0.545 CB 1.189 H: 17 17.424 1.922 0.266 0.813 1.000 0.688 CB 1.363 17 residues pruned to eliminate duplicates I: 6 8.971 1.921 0.606 0.478 1.000 0.600 CB 1.329 J: 33 18.880 1.805 0.435 0.498 0.938 0.531 CB 1.378 K: 33 13.532 1.810 0.217 0.464 0.875 0.594 CB 1.287 39 residues pruned to eliminate duplicates L: 17 11.971 1.771 0.565 0.312 0.875 0.438 CB 1.519 M: 11 15.787 2.048 0.238 0.814 1.000 0.900 CB 1.498 10 residues pruned to eliminate duplicates N: 8 8.941 1.895 0.514 0.485 0.714 0.571 O 1.674 O: 17 27.505 1.913 0.697 0.842 1.000 0.812 CA 1.578 17 residues pruned to eliminate duplicates P: 14 18.400 1.965 0.414 0.869 1.000 0.769 CB 1.342 11 residues pruned to eliminate duplicates Q: 16 24.486 1.779 0.703 0.940 1.000 0.867 CB 1.449 16 residues pruned to eliminate duplicates R: 11 11.577 1.941 0.223 0.851 0.900 0.600 CA 1.269 12 residues pruned to eliminate duplicates S: 18 24.748 1.804 0.713 0.815 1.000 0.882 CB 1.477 18 residues pruned to eliminate duplicates T: 12 12.068 1.697 0.246 0.798 1.000 0.818 CB 1.326 12 residues pruned to eliminate duplicates U: 10 20.716 2.078 0.940 0.879 1.000 0.778 CB 1.242 11 residues pruned to eliminate duplicates V: 14 17.907 1.895 0.482 0.787 1.000 0.769 CA 1.374 14 residues pruned to eliminate duplicates W: 14 7.239 1.923 0.562 0.318 0.846 0.538 CB 0.967 X: 16 12.366 1.839 0.252 0.866 0.933 0.867 CB 1.088 14 residues pruned to eliminate duplicates Y: 17 23.289 1.910 0.646 0.815 0.875 0.750 CA 1.609 17 residues pruned to eliminate duplicates Z: 10 16.941 2.095 0.883 0.847 0.889 0.444 CB 1.195 10 residues pruned to eliminate duplicates Z: 15 12.747 1.726 0.794 0.386 0.929 0.643 CB 1.336 17 residues pruned to eliminate duplicates Z: 15 18.565 1.897 0.322 0.894 1.000 0.929 CB 1.419 15 residues pruned to eliminate duplicates Z: 25 17.473 1.833 0.564 0.536 0.958 0.542 CB 1.253 15 residues pruned to eliminate duplicates Z: 8 10.672 1.805 0.583 0.844 0.857 0.857 CA 1.226 8 residues pruned to eliminate duplicates Z: 15 26.404 1.958 0.863 0.809 1.000 0.714 CB 1.478 16 residues pruned to eliminate duplicates Z: 7 6.806 1.767 0.814 0.610 0.667 0.667 CB 1.171 7 residues pruned to eliminate duplicates Z: 7 12.909 1.808 0.746 0.736 1.000 0.833 O 1.350 Z: 11 13.157 2.036 0.380 0.909 0.900 0.800 CB 1.168 11 residues pruned to eliminate duplicates Z: 18 20.476 1.884 0.618 0.878 1.000 0.706 CB 1.183 16 residues pruned to eliminate duplicates Z: 35 15.629 1.852 0.519 0.429 0.882 0.676 CB 1.163 29 residues pruned to eliminate duplicates Z: 7 12.152 1.814 0.669 0.733 1.000 0.667 CA 1.330 7 residues pruned to eliminate duplicates Z: 14 3.873 1.383 0.633 0.206 0.692 0.385 CB 0.974 Z: 16 24.307 1.915 0.701 0.813 0.933 0.600 CB 1.572 16 residues pruned to eliminate duplicates Z: 15 10.503 1.624 0.542 0.838 0.857 0.714 CB 0.977 15 residues pruned to eliminate duplicates Z: 7 11.272 1.969 0.922 0.544 0.833 0.667 CB 1.398 8 residues pruned to eliminate duplicates Z: 10 2.858 1.526 0.199 0.266 0.778 0.333 CB 0.874 Z: 10 12.811 2.009 0.190 0.855 1.000 0.778 CB 1.318 10 residues pruned to eliminate duplicates Z: 6 4.139 1.652 0.512 0.692 1.000 1.000 CB 0.622 Z: 6 4.258 1.710 0.101 0.572 0.800 0.400 CB 1.180 Z: 12 12.989 1.647 0.395 0.886 0.909 0.818 CB 1.352 12 residues pruned to eliminate duplicates Z: 13 6.685 1.702 0.537 0.359 0.583 0.333 O 1.472 Z: 7 9.984 1.868 0.630 0.660 1.000 0.667 CB 1.154 Z: 12 12.618 1.865 0.680 0.445 0.909 0.636 CB 1.413 12 residues pruned to eliminate duplicates Z: 9 6.901 1.609 0.405 0.829 0.875 0.875 CB 0.928 Z: 16 20.320 1.792 0.550 0.867 1.000 0.867 CB 1.381 16 residues pruned to eliminate duplicates Z: 6 7.674 1.829 0.555 0.683 1.000 0.800 CB 1.020 Z: 7 4.656 1.643 0.224 0.852 1.000 0.833 CB 0.699 6 residues pruned to eliminate duplicates Z: 11 10.965 1.803 0.583 0.828 1.000 0.800 CB 0.915 10 residues pruned to eliminate duplicates Z: 7 5.192 1.688 0.368 0.715 0.833 0.500 CB 0.906 7 residues pruned to eliminate duplicates Z: 6 3.512 1.491 0.302 0.477 0.800 0.400 CB 1.035 Z: 18 25.625 1.771 0.854 0.823 1.000 0.765 CB 1.430 18 residues pruned to eliminate duplicates Z: 17 13.697 1.910 0.855 0.527 0.875 0.500 CB 1.076 24 residues pruned to eliminate duplicates Z: 9 15.116 1.831 0.882 0.853 1.000 0.750 CA 1.146 9 residues pruned to eliminate duplicates Z: 12 4.719 1.571 0.309 0.375 0.818 0.545 CB 0.967 8 residues pruned to eliminate duplicates Z: 7 9.223 1.733 0.663 0.877 1.000 0.833 CA 0.949 7 residues pruned to eliminate duplicates Z: 33 13.460 1.701 0.429 0.393 0.812 0.500 CB 1.350 33 residues pruned to eliminate duplicates Z: 10 4.408 1.822 0.499 0.793 0.889 0.556 CB 0.468 Z: 8 5.450 1.646 0.077 0.824 1.000 0.714 CB 0.878 6 residues pruned to eliminate duplicates Z: 7 2.322 1.529 0.271 0.827 1.000 0.667 CB 0.368 Z: 7 4.700 1.574 0.209 0.746 1.000 0.500 CB 0.809 Z: 15 9.662 1.673 0.380 0.406 1.000 0.714 CB 1.234 13 residues pruned to eliminate duplicates Z: 11 9.530 1.913 0.856 0.455 0.700 0.700 CB 1.270 11 residues pruned to eliminate duplicates Z: 17 24.264 2.006 0.799 0.863 1.000 0.625 CB 1.233 18 residues pruned to eliminate duplicates Z: 6 4.522 1.771 0.576 0.703 1.000 0.600 CB 0.602 5 residues pruned to eliminate duplicates Z: 7 4.189 1.617 0.511 0.880 1.000 0.833 CB 0.507 Z: 16 28.912 1.970 0.840 0.791 1.000 0.667 CB 1.595 16 residues pruned to eliminate duplicates Z: 6 2.945 1.859 0.814 0.824 1.000 0.600 CB 0.295 4 residues pruned to eliminate duplicates Z: 7 4.803 1.530 0.420 0.659 1.000 0.667 CB 0.779 6 residues pruned to eliminate duplicates Z: 6 3.937 1.676 0.543 0.618 1.000 0.800 CB 0.609 6 residues pruned to eliminate duplicates Z: 14 13.732 1.936 0.230 0.838 0.923 0.769 CB 1.294 14 residues pruned to eliminate duplicates Z: 6 2.387 1.601 0.273 0.328 0.800 0.600 CB 0.791 Z: 17 18.310 1.950 0.493 0.864 1.000 0.750 CB 1.152 17 residues pruned to eliminate duplicates Z: 11 6.279 1.466 0.650 0.779 0.800 0.600 CB 0.803 11 residues pruned to eliminate duplicates Z: 9 12.124 1.852 0.607 0.635 1.000 0.500 CB 1.269 9 residues pruned to eliminate duplicates Z: 13 7.686 1.858 -0.037 0.627 0.917 0.667 CB 1.200 13 residues pruned to eliminate duplicates Z: 14 16.864 1.883 0.252 0.896 1.000 0.846 CA 1.420 13 residues pruned to eliminate duplicates Z: 14 16.280 1.770 0.617 0.775 0.923 0.769 CB 1.340 14 residues pruned to eliminate duplicates Z: 6 3.308 1.370 -0.082 0.786 1.000 1.000 CB 0.914 6 residues pruned to eliminate duplicates Z: 11 7.816 1.703 0.175 0.804 0.900 0.800 CB 1.053 10 residues pruned to eliminate duplicates Z: 25 11.370 1.641 0.483 0.416 0.833 0.375 CB 1.250 25 residues pruned to eliminate duplicates Z: 9 4.475 1.504 0.331 0.473 0.750 0.750 CB 1.083 Z: 8 4.320 1.450 0.484 0.623 0.857 0.714 CB 0.788 Z: 15 14.609 1.732 0.609 0.583 1.000 0.357 CB 1.294 15 residues pruned to eliminate duplicates Z: 17 22.064 1.858 0.525 0.868 0.938 0.750 CA 1.517 17 residues pruned to eliminate duplicates Z: 24 16.302 1.844 0.462 0.522 0.826 0.478 N 1.494 24 residues pruned to eliminate duplicates Z: 11 6.276 1.685 0.320 0.843 1.000 0.800 CB 0.664 11 residues pruned to eliminate duplicates Z: 6 5.233 1.399 0.709 0.703 0.800 0.600 CA 1.017 9 1.567 1.603 0.100 0.309 0.375 0.250 CB 1.035 ? Z: 6 2.392 1.302 0.445 0.405 0.600 0.600 N 1.048 6 residues pruned to eliminate duplicates Z: 37 14.795 1.785 0.485 0.418 0.861 0.667 CB 1.176 37 residues pruned to eliminate duplicates Z: 18 24.233 1.785 0.801 0.876 1.000 0.824 CB 1.328 17 residues pruned to eliminate duplicates Z: 7 2.387 1.483 0.126 0.382 0.833 0.500 N 0.793 21 residues pruned to eliminate duplicates Z: 16 17.728 1.656 0.675 0.818 1.000 0.600 CB 1.252 16 residues pruned to eliminate duplicates Z: 6 6.409 1.306 0.755 0.794 1.000 1.000 CB 0.967 Z: 7 2.121 1.432 0.003 0.250 0.833 0.667 CB 0.965 Z: 20 15.605 1.829 0.587 0.521 0.895 0.684 CA 1.350 28 residues pruned to eliminate duplicates Z: 7 3.073 1.477 0.586 0.243 0.667 0.167 C 1.080 Z: 12 3.727 1.299 0.418 0.239 0.818 0.727 O 1.010 Z: 8 7.428 1.652 0.196 0.585 1.000 0.714 CA 1.310 8 residues pruned to eliminate duplicates Z: 10 5.808 1.391 0.431 0.449 0.889 0.667 O 1.152 10 residues pruned to eliminate duplicates Z: 8 5.212 1.558 0.172 0.454 1.000 0.571 CB 1.130 8 residues pruned to eliminate duplicates Z: 6 2.031 1.234 -0.154 0.459 1.000 0.600 O 0.909 Z: 23 15.435 1.790 0.601 0.406 0.955 0.591 CB 1.328 23 residues pruned to eliminate duplicates Z: 7 2.858 1.493 0.813 0.245 0.667 0.167 N 0.867 Z: 9 7.651 1.803 0.177 0.660 0.875 0.750 CA 1.255 9 residues pruned to eliminate duplicates Z: 9 11.108 1.601 0.823 0.782 1.000 0.625 CA 1.049 9 residues pruned to eliminate duplicates Z: 12 7.177 1.583 0.720 0.345 0.818 0.455 N 1.149 11 residues pruned to eliminate duplicates Z: 9 8.335 1.833 0.803 0.530 0.750 0.625 CB 1.154 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 9.771 1.555 0.472 0.754 1.000 0.375 CB 1.204 9 residues pruned to eliminate duplicates Z: 27 16.613 1.753 0.485 0.501 0.923 0.500 CB 1.355 27 residues pruned to eliminate duplicates Z: 23 16.723 1.855 0.478 0.470 0.909 0.500 CB 1.474 23 residues pruned to eliminate duplicates Z: 28 16.948 1.790 0.587 0.421 0.926 0.630 CB 1.346 28 residues pruned to eliminate duplicates Z: 35 18.053 1.856 0.396 0.468 0.882 0.647 N 1.400 35 residues pruned to eliminate duplicates Z: 25 19.586 1.824 0.504 0.530 0.958 0.625 CB 1.477 25 residues pruned to eliminate duplicates Z: 11 10.009 1.605 0.638 0.469 0.900 0.700 CB 1.380 11 residues pruned to eliminate duplicates Z: 16 14.687 1.786 0.639 0.528 0.933 0.600 N 1.350 16 residues pruned to eliminate duplicates Z: 11 11.753 1.871 0.708 0.388 0.800 0.600 N 1.636 11 residues pruned to eliminate duplicates Z: 13 11.120 1.834 0.425 0.491 0.833 0.583 CB 1.486 13 residues pruned to eliminate duplicates Z: 18 13.066 1.842 0.457 0.415 0.882 0.588 CB 1.462 18 residues pruned to eliminate duplicates Z: 29 17.019 1.862 0.497 0.471 0.893 0.464 CB 1.331 29 residues pruned to eliminate duplicates Z: 17 13.830 1.789 0.565 0.445 0.938 0.500 N 1.394 17 residues pruned to eliminate duplicates Z: 38 17.731 1.853 0.365 0.503 0.892 0.568 CB 1.288 38 residues pruned to eliminate duplicates Z: 6 6.216 1.858 0.624 0.331 0.800 0.800 CA 1.387 6 residues pruned to eliminate duplicates Z: 20 15.683 1.992 0.481 0.529 0.842 0.842 CB 1.408 20 residues pruned to eliminate duplicates Z: 35 14.798 1.859 0.373 0.405 0.794 0.471 CB 1.384 35 residues pruned to eliminate duplicates Z: 35 15.023 1.843 0.292 0.488 0.824 0.471 CB 1.329 35 residues pruned to eliminate duplicates Z: 33 18.069 1.825 0.518 0.422 0.875 0.438 CB 1.429 33 residues pruned to eliminate duplicates Z: 34 18.184 1.832 0.502 0.493 0.848 0.545 CB 1.366 34 residues pruned to eliminate duplicates Z: 21 13.934 1.945 0.278 0.550 0.850 0.750 CB 1.403 21 residues pruned to eliminate duplicates Z: 35 19.241 1.835 0.443 0.552 0.853 0.618 CB 1.389 35 residues pruned to eliminate duplicates Z: 41 19.688 1.905 0.377 0.551 0.800 0.575 CB 1.412 41 residues pruned to eliminate duplicates Z: 16 12.890 1.953 0.105 0.708 0.867 0.667 CB 1.472 16 residues pruned to eliminate duplicates Z: 12 8.574 1.788 0.300 0.612 1.000 0.545 CB 1.001 12 residues pruned to eliminate duplicates Z: 35 18.335 1.872 0.331 0.538 0.912 0.559 CB 1.334 35 residues pruned to eliminate duplicates Z: 10 9.883 1.932 0.219 0.739 0.889 0.556 CB 1.271 10 residues pruned to eliminate duplicates Z: 15 9.617 1.934 0.365 0.543 0.857 0.571 CB 1.089 15 residues pruned to eliminate duplicates Z: 15 12.016 1.916 0.376 0.571 0.857 0.500 CB 1.327 15 residues pruned to eliminate duplicates Z: 42 20.289 1.885 0.254 0.583 0.902 0.488 CB 1.372 42 residues pruned to eliminate duplicates Z: 19 18.000 1.935 0.470 0.693 0.889 0.556 CB 1.406 19 residues pruned to eliminate duplicates Z: 16 14.050 1.917 0.350 0.741 0.867 0.600 CB 1.303 16 residues pruned to eliminate duplicates Z: 21 19.445 1.906 0.472 0.639 0.950 0.450 CB 1.433 21 residues pruned to eliminate duplicates Z: 37 19.054 1.877 0.335 0.582 0.861 0.583 CB 1.360 37 residues pruned to eliminate duplicates Z: 18 15.247 1.923 0.418 0.753 0.941 0.647 CB 1.151 18 residues pruned to eliminate duplicates Z: 8 6.721 1.732 0.787 0.458 0.857 0.714 CB 0.999 8 residues pruned to eliminate duplicates Z: 9 4.795 1.775 1.156 0.317 0.625 0.500 CB 0.868 9 residues pruned to eliminate duplicates Z: 10 8.174 1.856 0.794 0.546 0.889 0.778 CB 0.880 10 residues pruned to eliminate duplicates Z: 19 12.956 1.810 0.803 0.496 0.778 0.333 CB 1.208 26 residues pruned to eliminate duplicates Z: 13 9.651 1.867 0.624 0.549 0.833 0.667 CB 1.051 13 residues pruned to eliminate duplicates Z: 17 9.992 1.914 0.518 0.376 0.875 0.312 CB 1.122 17 residues pruned to eliminate duplicates Z: 16 9.512 1.963 0.665 0.375 0.800 0.533 CB 1.074 16 residues pruned to eliminate duplicates Z: 17 9.201 1.894 0.462 0.280 0.875 0.312 CB 1.217 17 residues pruned to eliminate duplicates Z: 14 5.613 1.912 0.311 0.174 0.769 0.154 CB 1.198 10 residues pruned to eliminate duplicates Z: 6 5.036 1.784 0.899 0.314 0.800 0.200 CB 1.022 6 residues pruned to eliminate duplicates Z: 12 10.167 1.920 0.641 0.359 0.818 0.273 CB 1.384 12 residues pruned to eliminate duplicates Z: 12 9.740 1.951 0.532 0.308 0.909 0.364 N 1.337 12 residues pruned to eliminate duplicates Z: 9 9.506 1.791 1.088 0.420 0.750 0.125 CB 1.302 13 residues pruned to eliminate duplicates Z: 8 7.886 1.794 0.458 0.707 1.000 0.714 CB 0.945 6 residues pruned to eliminate duplicates Z: 17 17.869 2.011 0.319 0.763 1.000 0.625 CB 1.334 17 residues pruned to eliminate duplicates Z: 20 17.599 1.913 0.477 0.715 0.947 0.737 CB 1.242 20 residues pruned to eliminate duplicates Z: 10 7.051 1.871 0.256 0.656 1.000 0.333 CB 0.866 10 residues pruned to eliminate duplicates Z: 18 18.827 2.003 0.320 0.787 1.000 0.706 CB 1.341 18 residues pruned to eliminate duplicates Z: 15 22.221 2.035 0.704 0.835 1.000 0.786 CB 1.282 15 residues pruned to eliminate duplicates Z: 19 19.525 1.952 0.490 0.753 1.000 0.889 CB 1.263 19 residues pruned to eliminate duplicates Z: 20 21.674 1.932 0.613 0.824 1.000 0.579 CB 1.205 19 residues pruned to eliminate duplicates Z: 17 22.834 1.854 0.849 0.848 0.938 0.625 CB 1.317 17 residues pruned to eliminate duplicates Z: 16 23.247 2.037 0.707 0.856 1.000 0.733 CB 1.273 16 residues pruned to eliminate duplicates Z: 12 17.423 2.073 0.638 0.747 0.909 0.818 CB 1.364 12 residues pruned to eliminate duplicates Z: 12 22.793 2.027 0.858 0.733 1.000 0.636 CB 1.480 13 residues pruned to eliminate duplicates Z: 18 20.989 1.925 0.712 0.889 1.000 0.765 CB 1.112 18 residues pruned to eliminate duplicates Z: 11 21.371 2.060 0.871 0.805 1.000 0.700 CB 1.344 11 residues pruned to eliminate duplicates Z: 21 17.517 1.866 0.717 0.693 0.950 0.600 CB 1.078 21 residues pruned to eliminate duplicates Z: 13 11.414 1.749 0.944 0.682 0.750 0.417 CB 1.094 13 residues pruned to eliminate duplicates Z: 14 16.682 1.858 0.795 0.754 1.000 0.615 CB 1.106 14 residues pruned to eliminate duplicates Z: 16 13.446 1.816 0.507 0.707 0.867 0.400 N 1.212 16 residues pruned to eliminate duplicates Z: 16 22.249 1.965 0.756 0.710 0.867 0.667 CA 1.588 17 residues pruned to eliminate duplicates Z: 16 29.036 1.905 0.862 0.851 1.000 0.933 CB 1.565 16 residues pruned to eliminate duplicates Z: 16 30.399 1.978 0.884 0.764 1.000 0.800 CB 1.667 17 residues pruned to eliminate duplicates Z: 19 20.843 1.771 0.648 0.811 0.944 0.833 CB 1.359 19 residues pruned to eliminate duplicates Z: 16 24.539 2.012 0.753 0.761 0.933 0.800 CB 1.527 16 residues pruned to eliminate duplicates Z: 16 26.409 1.991 0.669 0.758 1.000 1.000 CA 1.631 16 residues pruned to eliminate duplicates Z: 16 28.411 2.027 0.927 0.784 0.933 0.867 CB 1.567 17 residues pruned to eliminate duplicates Z: 17 23.407 1.874 0.693 0.809 0.938 0.750 CA 1.503 16 residues pruned to eliminate duplicates Z: 17 27.690 1.916 0.712 0.862 1.000 0.812 CA 1.550 17 residues pruned to eliminate duplicates Z: 17 21.606 1.885 0.854 0.742 0.875 0.625 CB 1.423 17 residues pruned to eliminate duplicates Z: 16 25.878 1.940 0.928 0.788 0.867 0.800 CB 1.600 16 residues pruned to eliminate duplicates Z: 16 31.834 1.984 0.924 0.799 1.000 0.733 CA 1.658 16 residues pruned to eliminate duplicates Z: 17 27.048 1.930 0.872 0.763 0.938 0.625 CB 1.581 17 residues pruned to eliminate duplicates Z: 10 10.425 1.793 0.440 0.728 1.000 0.778 CB 1.096 8 residues pruned to eliminate duplicates Z: 6 3.985 1.531 1.011 0.280 0.800 0.400 CB 0.927 6 residues pruned to eliminate duplicates Z: 8 9.626 1.835 0.508 0.726 1.000 0.571 CB 1.073 10 residues pruned to eliminate duplicates Z: 11 3.699 1.622 -0.025 0.351 0.900 0.400 CB 0.966 11 residues pruned to eliminate duplicates Z: 6 3.197 1.413 0.069 0.639 0.800 0.600 CB 1.038 5 residues pruned to eliminate duplicates Z: 11 7.148 1.767 0.858 0.779 0.900 0.700 CB 0.598 11 residues pruned to eliminate duplicates Z: 13 8.058 1.667 0.372 0.740 1.000 0.750 CB 0.820 13 residues pruned to eliminate duplicates Z: 9 10.620 1.905 0.488 0.859 1.000 0.875 CB 0.975 9 residues pruned to eliminate duplicates Z: 9 7.788 1.788 0.402 0.786 1.000 1.000 CB 0.854 9 residues pruned to eliminate duplicates Z: 10 7.910 1.846 0.256 0.779 1.000 1.000 CB 0.889 10 residues pruned to eliminate duplicates Z: 10 11.610 1.844 0.613 0.786 1.000 0.889 CB 1.012 10 residues pruned to eliminate duplicates Z: 10 4.622 1.792 0.361 0.682 0.889 0.667 CB 0.601 10 residues pruned to eliminate duplicates Z: 12 17.183 1.995 0.691 0.823 1.000 0.727 CA 1.160 12 residues pruned to eliminate duplicates Z: 8 14.540 2.139 0.433 0.881 1.000 0.714 CB 1.299 8 residues pruned to eliminate duplicates Z: 10 15.607 2.136 0.570 0.861 0.889 0.778 CB 1.282 10 residues pruned to eliminate duplicates Z: 21 16.225 1.823 0.639 0.634 0.800 0.550 CB 1.339 23 residues pruned to eliminate duplicates Z: 12 20.133 1.936 0.699 0.885 1.000 0.636 CA 1.333 12 residues pruned to eliminate duplicates Z: 13 15.897 1.984 0.772 0.663 0.833 0.667 CB 1.347 13 residues pruned to eliminate duplicates Z: 12 16.419 1.899 0.658 0.807 1.000 0.545 CB 1.203 12 residues pruned to eliminate duplicates Z: 12 14.903 1.923 0.685 0.811 1.000 0.727 CA 1.058 12 residues pruned to eliminate duplicates Z: 12 15.544 1.928 0.635 0.795 1.000 0.636 CA 1.148 12 residues pruned to eliminate duplicates Z: 13 16.184 1.899 0.722 0.692 0.917 0.583 CB 1.307 13 residues pruned to eliminate duplicates Z: 17 10.737 1.798 0.606 0.568 0.688 0.188 N 1.267 17 residues pruned to eliminate duplicates Z: 21 13.500 1.761 0.345 0.609 0.950 0.450 CB 1.210 21 residues pruned to eliminate duplicates Z: 8 6.088 1.612 0.195 0.509 0.857 0.571 O 1.382 8 residues pruned to eliminate duplicates Z: 19 9.491 1.678 0.627 0.455 0.722 0.500 CB 1.188 19 residues pruned to eliminate duplicates Z: 10 8.531 1.643 0.344 0.545 1.000 0.556 CB 1.232 10 residues pruned to eliminate duplicates Z: 9 7.235 1.691 0.327 0.467 0.875 0.500 CA 1.348 9 residues pruned to eliminate duplicates Z: 12 8.125 1.691 0.388 0.495 0.818 0.727 CA 1.282 12 residues pruned to eliminate duplicates Z: 11 5.840 1.732 0.359 0.284 0.800 0.500 CB 1.250 10 residues pruned to eliminate duplicates Z: 12 11.408 1.591 0.595 0.636 0.909 0.636 CA 1.313 12 residues pruned to eliminate duplicates Z: 24 17.238 1.847 0.586 0.466 0.957 0.652 CB 1.328 24 residues pruned to eliminate duplicates Z: 26 16.451 1.844 0.553 0.479 0.920 0.600 CB 1.276 26 residues pruned to eliminate duplicates Z: 29 13.487 1.825 0.468 0.401 0.857 0.571 CB 1.232 29 residues pruned to eliminate duplicates Z: 41 16.983 1.884 0.553 0.344 0.900 0.550 CB 1.209 41 residues pruned to eliminate duplicates Z: 37 15.274 1.849 0.491 0.372 0.944 0.556 CB 1.120 37 residues pruned to eliminate duplicates Z: 26 19.301 1.891 0.615 0.464 0.960 0.560 CB 1.366 28 residues pruned to eliminate duplicates Z: 10 13.893 1.955 0.508 0.694 1.000 1.000 CB 1.316 10 residues pruned to eliminate duplicates Z: 29 18.419 1.825 0.489 0.452 0.964 0.714 CB 1.395 25 residues pruned to eliminate duplicates Z: 7 3.237 1.616 0.126 0.423 0.833 0.833 CB 0.944 7 residues pruned to eliminate duplicates Z: 33 11.227 1.892 0.626 0.303 0.781 0.531 CB 1.028 33 residues pruned to eliminate duplicates Z: 26 10.416 1.686 0.674 0.267 0.720 0.640 CA 1.336 26 residues pruned to eliminate duplicates Z: 26 16.748 1.895 0.522 0.409 0.920 0.480 CB 1.388 26 residues pruned to eliminate duplicates Z: 26 10.884 1.795 0.485 0.402 0.840 0.520 CB 1.078 26 residues pruned to eliminate duplicates Z: 31 14.919 1.716 0.551 0.362 0.900 0.600 CB 1.319 31 residues pruned to eliminate duplicates Z: 26 16.261 1.888 0.688 0.416 0.840 0.480 CB 1.326 26 residues pruned to eliminate duplicates Z: 28 20.487 1.869 0.642 0.456 0.963 0.556 CB 1.396 29 residues pruned to eliminate duplicates 185 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 42 D: 19 E: 16 F: 9 G: 13 H: 25 I: 45 CC for partial structure against native data = 32.22 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.480, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.558, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.650, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.654, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.661, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.662, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.665, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.665, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.665, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.663, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1035 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 211 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.997 1.837 0.779 0.754 1.000 0.667 CB 0.897 B: 16 16.971 1.935 0.443 0.792 0.933 0.667 CB 1.301 7 residues pruned to eliminate duplicates C: 17 27.284 1.949 0.634 0.873 1.000 0.938 CB 1.561 D: 16 18.941 1.975 0.656 0.828 0.933 0.800 CB 1.206 15 residues pruned to eliminate duplicates E: 16 20.447 2.041 0.618 0.824 0.933 0.800 CB 1.295 16 residues pruned to eliminate duplicates F: 8 7.917 1.851 0.481 0.477 0.714 0.571 N 1.565 G: 16 15.131 1.862 0.274 0.837 1.000 0.733 CB 1.231 H: 16 22.695 2.061 0.489 0.870 1.000 0.867 CB 1.394 17 residues pruned to eliminate duplicates I: 17 23.641 1.893 0.650 0.825 0.938 0.750 CA 1.523 17 residues pruned to eliminate duplicates J: 16 13.436 1.865 0.187 0.788 0.933 0.867 CB 1.304 16 residues pruned to eliminate duplicates K: 15 13.799 1.866 0.252 0.833 0.929 0.857 CB 1.275 15 residues pruned to eliminate duplicates L: 16 17.340 1.893 0.720 0.825 0.933 0.867 CB 1.112 16 residues pruned to eliminate duplicates M: 17 26.080 1.889 0.724 0.836 0.938 0.688 CA 1.599 17 residues pruned to eliminate duplicates N: 34 14.049 1.779 0.602 0.350 0.848 0.606 CB 1.190 O: 16 16.773 1.930 0.275 0.876 0.867 0.800 CB 1.476 16 residues pruned to eliminate duplicates P: 17 20.682 1.890 0.390 0.808 1.000 0.812 CB 1.505 17 residues pruned to eliminate duplicates Q: 10 6.148 1.651 0.146 0.498 1.000 0.556 CB 1.085 R: 6 6.445 1.616 0.674 0.691 0.800 0.600 CA 1.118 S: 8 22.134 2.166 0.834 0.904 1.000 1.000 CB 1.500 8 residues pruned to eliminate duplicates T: 16 27.605 1.958 0.815 0.859 0.933 0.667 CB 1.581 17 residues pruned to eliminate duplicates U: 17 22.708 1.908 0.532 0.845 1.000 0.875 CA 1.444 17 residues pruned to eliminate duplicates V: 15 27.031 2.056 0.649 0.800 0.929 0.714 CB 1.765 15 residues pruned to eliminate duplicates W: 15 18.038 1.872 0.439 0.832 0.929 0.857 CB 1.447 15 residues pruned to eliminate duplicates X: 18 11.581 1.743 0.451 0.427 0.941 0.176 CB 1.273 Y: 9 10.184 1.983 0.101 0.815 1.000 0.500 CB 1.254 9 residues pruned to eliminate duplicates Z: 16 19.130 1.719 0.591 0.848 1.000 0.467 CB 1.340 15 residues pruned to eliminate duplicates Z: 7 2.808 1.839 0.143 0.473 0.833 0.333 CB 0.673 Z: 18 20.806 1.851 0.458 0.802 0.941 0.529 CA 1.526 18 residues pruned to eliminate duplicates Z: 19 20.573 1.764 0.583 0.794 0.944 0.778 CA 1.421 19 residues pruned to eliminate duplicates Z: 18 9.481 1.862 0.397 0.372 0.882 0.471 CB 1.149 22 residues pruned to eliminate duplicates Z: 11 14.397 1.941 0.625 0.914 0.900 0.700 CB 1.134 Z: 7 8.057 1.463 0.614 0.794 1.000 0.833 CA 1.076 7 residues pruned to eliminate duplicates Z: 17 19.058 1.823 0.545 0.819 0.875 0.688 N 1.466 17 residues pruned to eliminate duplicates Z: 11 11.119 1.732 0.635 0.874 1.000 0.900 CB 0.904 Z: 9 12.241 1.610 0.737 0.747 1.000 0.625 N 1.241 9 residues pruned to eliminate duplicates Z: 16 22.395 1.885 0.654 0.848 1.000 0.733 CB 1.375 16 residues pruned to eliminate duplicates Z: 6 8.718 1.516 0.649 0.748 1.000 0.600 C 1.250 6 residues pruned to eliminate duplicates Z: 48 19.622 1.915 0.639 0.317 0.851 0.468 CB 1.312 37 residues pruned to eliminate duplicates Z: 11 12.988 1.718 0.578 0.821 1.000 0.800 CB 1.147 11 residues pruned to eliminate duplicates Z: 41 17.656 1.860 0.514 0.406 0.875 0.575 CB 1.251 41 residues pruned to eliminate duplicates Z: 16 8.357 1.890 0.404 0.309 0.800 0.267 CB 1.256 14 residues pruned to eliminate duplicates Z: 18 23.276 1.876 0.661 0.808 0.941 0.765 CA 1.472 17 residues pruned to eliminate duplicates Z: 17 10.544 1.720 0.534 0.508 0.812 0.688 CB 1.220 17 residues pruned to eliminate duplicates Z: 9 15.102 2.024 0.520 0.902 1.000 0.625 CB 1.238 9 residues pruned to eliminate duplicates Z: 19 14.240 1.691 0.606 0.520 0.889 0.444 CB 1.362 18 residues pruned to eliminate duplicates Z: 15 9.885 1.905 0.247 0.732 1.000 0.571 CB 0.903 15 residues pruned to eliminate duplicates Z: 8 8.263 1.746 0.383 0.585 0.857 0.571 CA 1.392 Z: 37 17.615 1.912 0.493 0.379 0.861 0.611 CB 1.359 37 residues pruned to eliminate duplicates Z: 14 12.940 1.684 0.454 0.546 1.000 0.692 CA 1.401 8 residues pruned to eliminate duplicates Z: 8 6.809 1.594 0.646 0.610 0.857 0.571 CB 1.031 Z: 9 12.379 1.762 0.723 0.725 0.875 0.750 CA 1.345 9 residues pruned to eliminate duplicates Z: 26 15.886 1.841 0.577 0.413 0.880 0.600 CB 1.362 26 residues pruned to eliminate duplicates Z: 9 3.194 1.539 0.195 0.447 0.625 0.250 CB 1.037 Z: 10 13.286 1.857 0.486 0.861 0.889 0.778 CA 1.327 10 residues pruned to eliminate duplicates Z: 8 8.979 1.514 0.515 0.826 1.000 0.714 CB 1.116 8 residues pruned to eliminate duplicates Z: 12 11.357 1.727 0.424 0.849 1.000 0.909 CB 1.032 11 residues pruned to eliminate duplicates Z: 15 24.034 1.983 0.596 0.854 1.000 0.714 CB 1.498 16 residues pruned to eliminate duplicates Z: 17 24.178 1.969 0.671 0.784 0.938 0.812 CA 1.526 17 residues pruned to eliminate duplicates Z: 6 8.655 1.627 0.801 0.864 1.000 0.800 CB 0.969 6 residues pruned to eliminate duplicates Z: 7 4.996 1.655 0.289 0.838 1.000 0.833 CB 0.715 Z: 6 3.300 1.845 0.102 0.435 0.600 0.400 CB 1.293 Z: 18 7.655 1.683 0.422 0.298 0.824 0.412 CB 1.181 17 residues pruned to eliminate duplicates Z: 6 5.740 1.811 0.337 0.804 1.000 0.800 CB 0.813 7 residues pruned to eliminate duplicates Z: 14 20.686 2.017 0.816 0.854 0.923 0.615 CB 1.253 14 residues pruned to eliminate duplicates Z: 13 9.581 1.717 0.289 0.494 0.917 0.583 CB 1.371 12 residues pruned to eliminate duplicates Z: 6 8.353 1.828 0.377 0.690 1.000 0.800 CB 1.248 10 residues pruned to eliminate duplicates Z: 11 8.925 1.842 0.445 0.484 0.900 0.500 CB 1.198 11 residues pruned to eliminate duplicates Z: 11 5.348 1.572 0.174 0.459 0.900 0.800 CB 1.062 9 residues pruned to eliminate duplicates Z: 6 3.189 1.822 -0.089 0.410 1.000 0.600 CB 0.944 5 residues pruned to eliminate duplicates Z: 6 4.976 1.706 0.133 0.522 1.000 0.400 CA 1.126 6 residues pruned to eliminate duplicates 7 0.927 1.613 0.264 0.235 0.500 0.333 CB 0.505 ? Z: 13 8.737 1.579 0.304 0.790 0.917 0.750 CB 1.036 13 residues pruned to eliminate duplicates Z: 12 8.409 1.613 0.397 0.882 1.000 0.909 CB 0.814 12 residues pruned to eliminate duplicates Z: 10 5.926 1.633 0.127 0.589 1.000 0.667 CB 0.986 Z: 12 7.055 1.735 0.441 0.497 0.818 0.545 CB 1.043 12 residues pruned to eliminate duplicates Z: 7 9.680 1.716 0.548 0.639 1.000 0.500 N 1.306 7 residues pruned to eliminate duplicates Z: 6 3.924 1.487 0.508 0.686 0.800 0.800 CB 0.825 7 residues pruned to eliminate duplicates Z: 12 12.104 1.692 0.626 0.832 1.000 0.909 CB 0.996 13 residues pruned to eliminate duplicates Z: 12 8.480 1.750 0.336 0.515 0.818 0.727 CB 1.316 12 residues pruned to eliminate duplicates Z: 17 13.941 1.851 0.370 0.800 0.875 0.438 CB 1.208 17 residues pruned to eliminate duplicates Z: 17 18.683 1.902 0.447 0.797 0.938 0.562 CB 1.395 17 residues pruned to eliminate duplicates Z: 16 26.861 1.986 0.746 0.837 0.933 0.867 CB 1.603 16 residues pruned to eliminate duplicates Z: 36 16.772 1.761 0.447 0.496 0.857 0.514 CB 1.303 35 residues pruned to eliminate duplicates Z: 14 6.423 1.571 0.451 0.508 0.769 0.692 CB 1.007 14 residues pruned to eliminate duplicates Z: 18 12.386 1.751 0.578 0.356 0.941 0.588 CB 1.350 18 residues pruned to eliminate duplicates Z: 7 2.537 1.666 -0.158 0.505 0.833 0.667 CB 0.882 Z: 7 12.906 1.977 0.540 0.837 1.000 0.833 CA 1.295 7 residues pruned to eliminate duplicates Z: 11 6.547 1.683 0.350 0.375 0.900 0.600 CB 1.157 11 residues pruned to eliminate duplicates Z: 11 8.739 1.788 0.204 0.894 1.000 0.900 CB 0.921 11 residues pruned to eliminate duplicates Z: 6 5.268 1.704 0.145 0.733 0.800 0.800 CB 1.225 6 residues pruned to eliminate duplicates Z: 14 8.567 1.765 0.473 0.399 0.846 0.538 CB 1.201 14 residues pruned to eliminate duplicates Z: 6 3.012 1.337 0.049 0.436 1.000 0.600 C 1.026 Z: 9 5.150 1.558 0.303 0.668 1.000 0.875 CB 0.767 7 residues pruned to eliminate duplicates Z: 7 7.633 1.679 0.324 0.769 1.000 1.000 CA 1.105 7 residues pruned to eliminate duplicates Z: 11 7.165 1.670 0.921 0.521 0.700 0.700 CB 0.989 8 residues pruned to eliminate duplicates Z: 11 4.751 1.371 0.552 0.256 0.900 0.600 CB 1.037 8 residues pruned to eliminate duplicates Z: 8 10.176 1.736 0.499 0.827 1.000 0.857 CA 1.113 8 residues pruned to eliminate duplicates 6 1.695 1.277 0.745 0.818 0.800 0.600 CB 0.323 ? Z: 6 4.889 1.521 0.189 0.679 1.000 0.800 CB 1.025 Z: 8 3.030 1.391 0.397 0.322 0.714 0.571 CB 1.004 7 residues pruned to eliminate duplicates Z: 8 8.317 1.663 0.541 0.609 0.857 0.857 CB 1.290 8 residues pruned to eliminate duplicates Z: 22 18.348 1.857 0.579 0.509 0.952 0.667 CB 1.421 22 residues pruned to eliminate duplicates Z: 9 4.990 1.586 0.620 0.355 0.750 0.250 CB 1.071 Z: 7 6.516 1.700 0.723 0.694 0.833 0.833 CB 0.912 Z: 30 18.535 1.850 0.390 0.472 0.966 0.586 CB 1.426 30 residues pruned to eliminate duplicates Z: 8 7.052 1.666 1.241 0.774 0.857 0.714 CB 0.654 Z: 7 2.681 1.543 0.209 0.215 1.000 0.833 CB 0.820 Z: 9 6.836 1.734 0.426 0.396 1.000 0.625 CB 1.092 9 residues pruned to eliminate duplicates Z: 6 2.584 1.390 -0.040 0.539 1.000 0.800 C 0.834 Z: 12 6.115 1.658 0.464 0.747 1.000 0.636 CB 0.609 12 residues pruned to eliminate duplicates Z: 10 10.200 1.757 0.623 0.704 0.778 0.667 CB 1.273 10 residues pruned to eliminate duplicates Z: 7 4.017 1.674 0.000 0.435 0.833 0.667 CB 1.256 7 residues pruned to eliminate duplicates Z: 16 18.767 1.900 0.618 0.803 1.000 0.867 CB 1.209 16 residues pruned to eliminate duplicates Z: 6 3.656 1.334 0.774 0.429 0.800 0.600 CA 0.929 Z: 9 6.147 1.590 0.692 0.496 0.750 0.625 N 1.081 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.398 1.430 0.498 0.331 0.800 0.600 O 1.067 Z: 6 3.524 1.257 0.923 0.473 0.800 0.600 CA 0.837 13 residues pruned to eliminate duplicates Z: 7 11.910 1.702 0.837 0.681 1.000 0.333 N 1.317 7 residues pruned to eliminate duplicates Z: 39 19.958 1.817 0.383 0.451 0.921 0.553 CB 1.471 36 residues pruned to eliminate duplicates Z: 6 6.227 1.770 0.627 0.647 0.600 0.600 N 1.405 6 residues pruned to eliminate duplicates Z: 17 13.946 1.764 0.477 0.485 0.938 0.500 N 1.449 17 residues pruned to eliminate duplicates Z: 19 14.038 1.728 0.525 0.490 0.944 0.556 N 1.343 21 residues pruned to eliminate duplicates Z: 10 6.980 1.511 0.507 0.513 0.889 0.444 O 1.134 10 residues pruned to eliminate duplicates Z: 29 16.166 1.725 0.489 0.486 0.893 0.607 CB 1.351 21 residues pruned to eliminate duplicates Z: 6 5.752 1.450 0.949 0.396 1.000 1.000 CB 1.017 Z: 6 2.620 1.642 0.312 0.299 0.600 0.400 CB 1.135 6 residues pruned to eliminate duplicates Z: 24 14.593 1.790 0.411 0.493 0.870 0.522 CB 1.396 24 residues pruned to eliminate duplicates Z: 37 22.038 1.856 0.417 0.491 0.917 0.389 CB 1.538 37 residues pruned to eliminate duplicates Z: 25 15.465 1.851 0.421 0.526 0.875 0.458 CB 1.336 25 residues pruned to eliminate duplicates Z: 25 14.994 1.804 0.367 0.455 0.958 0.583 CB 1.356 25 residues pruned to eliminate duplicates Z: 34 12.819 1.765 0.403 0.358 0.818 0.424 CB 1.283 34 residues pruned to eliminate duplicates Z: 26 16.393 1.829 0.428 0.434 0.920 0.400 CB 1.460 26 residues pruned to eliminate duplicates Z: 44 20.946 1.856 0.272 0.516 0.930 0.512 CB 1.431 44 residues pruned to eliminate duplicates Z: 7 6.388 1.819 0.017 0.443 1.000 0.500 CB 1.495 7 residues pruned to eliminate duplicates Z: 30 16.446 1.812 0.327 0.449 0.897 0.379 CB 1.493 30 residues pruned to eliminate duplicates Z: 34 20.205 1.903 0.352 0.507 0.909 0.545 CB 1.494 34 residues pruned to eliminate duplicates Z: 17 11.213 1.895 0.224 0.478 0.938 0.562 CB 1.319 17 residues pruned to eliminate duplicates Z: 41 18.888 1.791 0.360 0.532 0.950 0.450 CB 1.251 41 residues pruned to eliminate duplicates Z: 35 13.160 1.761 0.312 0.475 0.853 0.471 CB 1.175 35 residues pruned to eliminate duplicates Z: 36 18.968 1.842 0.376 0.474 0.914 0.571 CB 1.420 36 residues pruned to eliminate duplicates Z: 39 23.321 1.893 0.446 0.587 0.947 0.605 CB 1.342 39 residues pruned to eliminate duplicates Z: 21 14.166 1.840 0.318 0.674 0.850 0.600 CB 1.309 22 residues pruned to eliminate duplicates Z: 11 15.888 1.994 0.405 0.780 1.000 0.800 CB 1.400 11 residues pruned to eliminate duplicates Z: 28 13.847 1.907 0.288 0.472 0.778 0.519 CB 1.434 28 residues pruned to eliminate duplicates Z: 40 19.966 1.855 0.394 0.523 0.872 0.513 CB 1.386 40 residues pruned to eliminate duplicates Z: 18 14.633 1.958 0.181 0.678 0.824 0.647 CB 1.582 23 residues pruned to eliminate duplicates Z: 16 18.444 1.984 0.158 0.881 1.000 0.933 CB 1.501 16 residues pruned to eliminate duplicates Z: 16 18.323 1.770 0.462 0.836 1.000 0.667 N 1.368 16 residues pruned to eliminate duplicates Z: 15 23.420 2.045 0.451 0.809 1.000 0.643 CB 1.611 15 residues pruned to eliminate duplicates Z: 16 20.302 1.971 0.534 0.814 0.933 0.667 CB 1.414 16 residues pruned to eliminate duplicates Z: 16 24.798 1.993 0.632 0.833 1.000 0.867 CB 1.476 16 residues pruned to eliminate duplicates Z: 15 20.310 1.999 0.647 0.863 0.857 0.786 CB 1.412 15 residues pruned to eliminate duplicates Z: 19 16.870 1.878 0.555 0.652 0.833 0.611 CB 1.418 19 residues pruned to eliminate duplicates Z: 45 21.257 1.818 0.388 0.532 0.864 0.545 CB 1.425 45 residues pruned to eliminate duplicates Z: 22 16.005 1.798 0.536 0.693 0.905 0.667 CB 1.171 22 residues pruned to eliminate duplicates Z: 16 6.946 1.511 0.356 0.434 0.867 0.333 N 1.081 12 residues pruned to eliminate duplicates Z: 6 5.706 1.882 0.543 0.680 0.600 0.600 CB 1.241 6 residues pruned to eliminate duplicates Z: 20 19.590 1.916 0.828 0.719 0.947 0.579 CB 1.111 25 residues pruned to eliminate duplicates Z: 15 19.198 2.038 0.455 0.843 1.000 0.714 CB 1.288 15 residues pruned to eliminate duplicates Z: 16 14.244 1.846 0.449 0.773 0.933 0.733 CB 1.157 16 residues pruned to eliminate duplicates Z: 27 16.199 1.857 0.454 0.663 0.885 0.538 CB 1.144 45 residues pruned to eliminate duplicates Z: 17 19.536 1.883 0.727 0.781 1.000 0.562 CB 1.172 17 residues pruned to eliminate duplicates Z: 18 21.920 1.995 0.808 0.798 1.000 0.647 CB 1.135 18 residues pruned to eliminate duplicates Z: 18 19.726 1.789 0.698 0.780 0.941 0.529 CB 1.307 18 residues pruned to eliminate duplicates Z: 10 23.009 2.093 0.850 0.905 1.000 1.000 CB 1.410 10 residues pruned to eliminate duplicates Z: 13 16.508 1.947 0.595 0.691 1.000 0.667 CB 1.288 13 residues pruned to eliminate duplicates Z: 13 13.686 1.880 0.849 0.673 0.833 0.583 CB 1.163 13 residues pruned to eliminate duplicates Z: 13 14.625 1.836 0.718 0.655 0.833 0.667 CB 1.391 13 residues pruned to eliminate duplicates Z: 10 21.562 2.088 0.727 0.829 1.000 0.778 CB 1.499 10 residues pruned to eliminate duplicates Z: 13 15.052 1.826 0.778 0.663 0.917 0.667 CB 1.256 13 residues pruned to eliminate duplicates Z: 12 17.947 1.926 1.064 0.790 0.909 0.636 CB 1.161 12 residues pruned to eliminate duplicates Z: 23 16.954 1.888 0.532 0.509 0.955 0.500 CB 1.297 23 residues pruned to eliminate duplicates Z: 18 19.243 1.908 0.594 0.713 0.882 0.765 CB 1.433 18 residues pruned to eliminate duplicates Z: 17 23.244 2.010 0.820 0.694 0.812 0.688 CB 1.637 18 residues pruned to eliminate duplicates Z: 16 30.821 2.038 0.854 0.791 0.933 0.867 CA 1.747 16 residues pruned to eliminate duplicates Z: 17 27.188 1.957 0.738 0.732 1.000 0.812 CB 1.621 17 residues pruned to eliminate duplicates Z: 21 22.509 1.893 0.624 0.640 0.950 0.550 CB 1.512 21 residues pruned to eliminate duplicates Z: 16 27.974 2.034 0.802 0.762 0.933 0.667 CB 1.673 16 residues pruned to eliminate duplicates Z: 19 20.756 1.926 0.666 0.644 0.889 0.667 CB 1.500 19 residues pruned to eliminate duplicates Z: 20 22.192 1.845 0.753 0.637 0.947 0.684 CA 1.462 20 residues pruned to eliminate duplicates Z: 17 22.882 2.002 0.702 0.677 0.875 0.750 CB 1.629 17 residues pruned to eliminate duplicates Z: 15 32.008 2.115 0.923 0.768 0.929 0.929 CA 1.786 16 residues pruned to eliminate duplicates Z: 17 27.623 1.988 0.728 0.821 0.938 0.875 CA 1.622 17 residues pruned to eliminate duplicates Z: 16 26.471 2.060 0.913 0.772 0.867 0.867 CB 1.574 16 residues pruned to eliminate duplicates Z: 17 29.425 1.974 0.844 0.758 1.000 0.562 CB 1.607 17 residues pruned to eliminate duplicates Z: 9 11.493 1.787 0.603 0.838 1.000 0.625 CB 1.060 10 residues pruned to eliminate duplicates Z: 6 3.793 1.307 0.392 0.451 1.000 0.600 N 0.980 6 residues pruned to eliminate duplicates Z: 9 10.385 1.784 0.680 0.788 1.000 0.875 CB 0.951 10 residues pruned to eliminate duplicates Z: 12 9.603 1.750 0.233 0.893 1.000 1.000 CB 0.963 12 residues pruned to eliminate duplicates Z: 13 11.095 1.681 0.578 0.797 1.000 0.917 CB 0.931 13 residues pruned to eliminate duplicates Z: 11 11.837 1.865 0.643 0.836 1.000 0.800 CB 0.914 11 residues pruned to eliminate duplicates Z: 12 11.336 1.781 0.625 0.775 1.000 0.909 CB 0.926 12 residues pruned to eliminate duplicates Z: 12 11.829 1.763 0.561 0.786 1.000 0.818 CB 1.008 12 residues pruned to eliminate duplicates Z: 12 13.130 1.749 0.523 0.865 1.000 0.818 CB 1.089 11 residues pruned to eliminate duplicates Z: 11 13.741 1.806 0.716 0.852 1.000 0.800 CB 1.037 11 residues pruned to eliminate duplicates Z: 13 12.719 1.681 0.493 0.830 1.000 0.917 CB 1.100 13 residues pruned to eliminate duplicates Z: 22 11.866 1.701 0.542 0.485 0.857 0.619 CB 1.169 11 residues pruned to eliminate duplicates Z: 11 12.439 1.856 0.740 0.820 1.000 0.800 CB 0.923 11 residues pruned to eliminate duplicates Z: 11 12.786 1.847 0.617 0.837 1.000 0.800 CB 1.013 11 residues pruned to eliminate duplicates Z: 14 11.263 1.822 0.517 0.692 0.846 0.538 CB 1.120 10 residues pruned to eliminate duplicates Z: 9 12.853 1.865 0.549 0.900 1.000 0.625 CB 1.123 9 residues pruned to eliminate duplicates Z: 12 12.584 1.935 0.807 0.738 0.909 0.545 CB 0.964 12 residues pruned to eliminate duplicates Z: 12 15.079 1.880 0.854 0.864 0.818 0.636 CB 1.168 13 residues pruned to eliminate duplicates Z: 9 15.337 2.031 0.722 0.913 1.000 0.750 CB 1.097 9 residues pruned to eliminate duplicates Z: 11 16.405 2.018 0.718 0.794 0.900 0.500 CA 1.285 13 residues pruned to eliminate duplicates Z: 10 17.424 2.053 0.799 0.873 1.000 0.667 CB 1.145 10 residues pruned to eliminate duplicates Z: 11 18.959 2.042 0.727 0.788 1.000 0.700 CA 1.320 12 residues pruned to eliminate duplicates Z: 11 18.018 1.957 0.818 0.842 1.000 0.700 CB 1.193 11 residues pruned to eliminate duplicates Z: 22 13.004 1.789 0.163 0.631 0.952 0.524 CB 1.266 24 residues pruned to eliminate duplicates Z: 6 2.456 1.710 0.224 0.123 0.800 0.600 CB 1.053 6 residues pruned to eliminate duplicates Z: 13 8.381 1.800 0.201 0.371 0.917 0.583 CB 1.403 13 residues pruned to eliminate duplicates Z: 12 7.248 1.772 0.251 0.445 0.818 0.545 CB 1.276 12 residues pruned to eliminate duplicates Z: 13 8.406 1.743 0.492 0.435 0.833 0.500 CB 1.197 13 residues pruned to eliminate duplicates Z: 39 16.251 1.861 0.547 0.302 0.842 0.395 CB 1.356 39 residues pruned to eliminate duplicates Z: 6 6.130 1.728 0.415 0.469 1.000 0.400 CA 1.157 6 residues pruned to eliminate duplicates Z: 12 9.900 1.789 0.493 0.428 0.909 0.273 CB 1.324 11 residues pruned to eliminate duplicates Z: 11 16.538 1.841 0.637 0.791 1.000 0.600 CA 1.344 11 residues pruned to eliminate duplicates Z: 28 24.592 1.931 0.675 0.488 1.000 0.778 CB 1.482 28 residues pruned to eliminate duplicates Z: 39 16.151 1.821 0.574 0.349 0.868 0.526 CB 1.239 39 residues pruned to eliminate duplicates Z: 47 19.338 1.933 0.471 0.357 0.870 0.522 CB 1.345 47 residues pruned to eliminate duplicates Z: 46 18.800 1.950 0.517 0.357 0.867 0.533 CB 1.276 46 residues pruned to eliminate duplicates Z: 37 17.807 1.921 0.481 0.398 0.861 0.639 CB 1.349 37 residues pruned to eliminate duplicates Z: 29 21.524 1.889 0.525 0.494 0.964 0.536 CB 1.473 29 residues pruned to eliminate duplicates Z: 28 21.627 1.955 0.666 0.457 0.926 0.630 CB 1.442 28 residues pruned to eliminate duplicates Z: 40 18.489 1.910 0.507 0.389 0.897 0.641 CB 1.289 40 residues pruned to eliminate duplicates Z: 28 20.909 1.949 0.658 0.431 0.889 0.519 CB 1.504 28 residues pruned to eliminate duplicates Z: 41 20.358 1.914 0.612 0.414 0.900 0.575 CB 1.268 41 residues pruned to eliminate duplicates Z: 42 20.389 1.905 0.548 0.402 0.902 0.537 CB 1.325 42 residues pruned to eliminate duplicates Z: 44 21.377 1.941 0.538 0.376 0.884 0.488 CB 1.410 44 residues pruned to eliminate duplicates Z: 29 22.906 1.955 0.687 0.435 0.929 0.536 CB 1.513 29 residues pruned to eliminate duplicates Z: 64 28.697 1.936 0.634 0.436 0.889 0.492 CB 1.374 67 residues pruned to eliminate duplicates Z: 7 8.413 1.571 0.750 0.423 1.000 0.667 CA 1.353 7 residues pruned to eliminate duplicates Z: 30 19.502 1.902 0.643 0.396 0.897 0.517 CB 1.443 30 residues pruned to eliminate duplicates Z: 28 22.661 1.940 0.572 0.477 0.963 0.667 CA 1.519 28 residues pruned to eliminate duplicates Z: 43 21.460 1.891 0.669 0.411 0.881 0.548 CB 1.308 43 residues pruned to eliminate duplicates Z: 38 21.370 1.951 0.616 0.444 0.892 0.622 CB 1.323 38 residues pruned to eliminate duplicates Z: 40 20.519 1.922 0.582 0.405 0.923 0.615 CB 1.294 40 residues pruned to eliminate duplicates Z: 15 7.196 1.685 0.533 0.334 0.714 0.500 CB 1.251 15 residues pruned to eliminate duplicates Z: 18 13.662 2.007 0.573 0.379 0.941 0.529 CB 1.268 18 residues pruned to eliminate duplicates Z: 18 8.777 1.870 0.172 0.322 0.941 0.529 CB 1.255 18 residues pruned to eliminate duplicates Z: 30 17.128 1.844 0.706 0.363 0.862 0.621 CA 1.358 30 residues pruned to eliminate duplicates Z: 7 3.598 1.751 0.461 0.532 0.833 0.500 CB 0.668 7 residues pruned to eliminate duplicates Z: 17 12.809 1.960 0.837 0.512 0.750 0.438 CB 1.172 17 residues pruned to eliminate duplicates Z: 33 22.595 1.968 0.601 0.574 0.875 0.469 CB 1.349 33 residues pruned to eliminate duplicates Z: 20 12.448 1.967 0.582 0.381 0.842 0.263 CB 1.237 20 residues pruned to eliminate duplicates Z: 22 11.968 1.851 0.491 0.416 0.857 0.524 CB 1.204 22 residues pruned to eliminate duplicates Z: 16 9.607 1.960 0.315 0.427 0.800 0.533 CB 1.298 16 residues pruned to eliminate duplicates Z: 17 11.420 1.874 0.463 0.408 0.938 0.438 CB 1.223 17 residues pruned to eliminate duplicates Z: 17 11.283 1.912 0.708 0.370 0.875 0.562 CB 1.135 17 residues pruned to eliminate duplicates Z: 16 9.047 1.957 0.565 0.394 0.800 0.400 CB 1.066 16 residues pruned to eliminate duplicates Z: 16 13.527 1.977 0.705 0.447 0.867 0.333 CB 1.263 16 residues pruned to eliminate duplicates Z: 30 22.301 1.990 0.644 0.610 0.897 0.586 CB 1.272 30 residues pruned to eliminate duplicates 164 residues left after pruning, divided into chains as follows: A: 52 B: 23 C: 24 D: 65 CC for partial structure against native data = 29.75 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.506, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.587, Connect. = 0.685 for dens.mod. cycle 2 = 0.300, Contrast = 0.669, Connect. = 0.719 for dens.mod. cycle 3 = 0.300, Contrast = 0.671, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.675, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.675, Connect. = 0.726 for dens.mod. cycle 6 = 0.300, Contrast = 0.674, Connect. = 0.728 for dens.mod. cycle 7 = 0.300, Contrast = 0.673, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.672, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.671, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1058 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 227 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 17.674 1.850 0.536 0.918 0.941 0.824 CB 1.130 B: 17 18.514 1.876 0.517 0.872 1.000 0.875 CB 1.185 18 residues pruned to eliminate duplicates C: 17 17.347 2.036 0.355 0.849 1.000 0.750 CB 1.166 17 residues pruned to eliminate duplicates D: 14 15.580 1.961 0.365 0.882 0.923 0.923 CB 1.266 E: 8 7.088 1.788 0.762 0.469 0.571 0.571 CA 1.535 F: 17 27.103 1.880 0.800 0.803 1.000 0.875 N 1.538 G: 17 17.339 1.943 0.589 0.828 1.000 0.812 CB 1.057 16 residues pruned to eliminate duplicates H: 6 6.465 1.968 0.357 0.498 0.800 0.400 N 1.356 I: 14 16.918 2.020 0.519 0.865 0.923 0.692 CB 1.214 14 residues pruned to eliminate duplicates J: 25 14.414 1.862 0.362 0.448 0.917 0.583 CB 1.335 K: 10 6.558 1.607 0.718 0.424 1.000 0.778 CB 0.857 6 residues pruned to eliminate duplicates L: 7 5.902 1.547 0.482 0.526 0.833 0.500 CB 1.229 M: 13 11.536 1.745 0.468 0.880 1.000 0.833 CB 0.942 N: 11 11.880 1.806 0.546 0.839 0.900 0.600 CB 1.117 O: 15 15.263 2.009 0.401 0.796 0.929 0.643 CB 1.204 15 residues pruned to eliminate duplicates P: 8 3.910 1.805 0.467 0.290 0.714 0.429 CB 0.989 Q: 18 23.260 1.804 0.625 0.864 1.000 0.941 CA 1.411 18 residues pruned to eliminate duplicates R: 17 22.980 1.868 0.661 0.803 0.938 0.688 CA 1.515 17 residues pruned to eliminate duplicates S: 12 18.123 1.797 0.862 0.930 0.909 0.818 CB 1.256 12 residues pruned to eliminate duplicates T: 13 16.001 1.794 0.382 0.905 1.000 0.833 CB 1.326 12 residues pruned to eliminate duplicates U: 8 7.967 1.503 0.911 0.683 1.000 0.429 CA 0.886 8 residues pruned to eliminate duplicates V: 18 22.427 1.770 0.781 0.848 0.882 0.647 CB 1.451 16 residues pruned to eliminate duplicates W: 29 11.607 1.901 0.609 0.260 0.821 0.536 CB 1.149 27 residues pruned to eliminate duplicates X: 16 10.858 1.884 0.566 0.762 0.800 0.600 CB 0.941 16 residues pruned to eliminate duplicates Y: 12 13.195 1.773 0.575 0.849 1.000 0.818 CB 1.056 13 residues pruned to eliminate duplicates Z: 19 21.249 1.770 0.625 0.780 0.944 0.722 CA 1.440 19 residues pruned to eliminate duplicates Z: 18 25.064 1.755 0.822 0.852 1.000 0.882 N 1.406 18 residues pruned to eliminate duplicates Z: 17 5.605 1.657 0.160 0.407 0.750 0.625 CB 1.071 Z: 40 20.205 1.885 0.478 0.450 0.923 0.487 CB 1.324 21 residues pruned to eliminate duplicates Z: 7 5.789 1.663 0.251 0.649 0.833 0.500 CB 1.186 7 residues pruned to eliminate duplicates Z: 10 16.735 2.032 0.646 0.881 1.000 0.778 CB 1.207 11 residues pruned to eliminate duplicates Z: 12 8.149 1.638 0.416 0.493 0.818 0.636 CA 1.304 14 residues pruned to eliminate duplicates Z: 11 20.991 1.928 0.726 0.904 1.000 1.000 CB 1.421 11 residues pruned to eliminate duplicates Z: 17 10.513 2.040 0.388 0.356 0.812 0.438 CB 1.336 17 residues pruned to eliminate duplicates Z: 11 10.785 1.941 0.297 0.829 0.900 0.600 CB 1.133 11 residues pruned to eliminate duplicates Z: 17 20.503 1.908 0.405 0.842 1.000 0.688 CB 1.424 16 residues pruned to eliminate duplicates Z: 17 15.954 1.982 0.513 0.843 0.938 0.812 CB 1.057 17 residues pruned to eliminate duplicates Z: 18 25.089 1.829 0.748 0.825 0.941 0.824 N 1.525 18 residues pruned to eliminate duplicates Z: 17 26.942 1.918 0.799 0.857 1.000 0.938 CA 1.438 19 residues pruned to eliminate duplicates Z: 15 14.581 1.864 0.441 0.839 0.857 0.786 CB 1.264 15 residues pruned to eliminate duplicates Z: 6 3.797 1.494 0.980 0.474 0.600 0.600 N 0.982 Z: 19 9.807 1.747 0.524 0.381 0.889 0.389 CB 1.109 19 residues pruned to eliminate duplicates Z: 6 3.789 1.365 0.417 0.775 1.000 0.800 CA 0.687 6 residues pruned to eliminate duplicates Z: 8 8.425 1.700 0.637 0.794 1.000 0.714 CB 0.884 8 residues pruned to eliminate duplicates Z: 7 4.491 1.657 0.758 0.650 1.000 0.500 CB 0.547 Z: 11 15.367 1.878 0.696 0.895 0.900 0.700 CB 1.215 12 residues pruned to eliminate duplicates Z: 16 19.848 1.930 0.381 0.844 1.000 0.867 CB 1.430 16 residues pruned to eliminate duplicates Z: 9 12.172 1.797 0.618 0.808 0.875 0.625 CA 1.293 9 residues pruned to eliminate duplicates Z: 19 21.094 1.759 0.709 0.802 0.944 0.611 CB 1.345 19 residues pruned to eliminate duplicates Z: 13 11.238 1.666 0.472 0.871 1.000 0.667 CB 0.965 13 residues pruned to eliminate duplicates Z: 25 15.647 1.851 0.529 0.417 1.000 0.500 CB 1.230 25 residues pruned to eliminate duplicates Z: 16 21.882 1.759 0.741 0.879 0.933 0.667 CB 1.434 16 residues pruned to eliminate duplicates Z: 16 18.912 1.938 0.235 0.869 1.000 0.867 CB 1.491 16 residues pruned to eliminate duplicates Z: 10 2.446 1.279 0.862 0.247 0.667 0.333 N 0.688 Z: 6 6.521 1.361 0.511 0.714 1.000 0.800 CA 1.168 6 residues pruned to eliminate duplicates Z: 16 5.200 1.593 0.273 0.181 0.733 0.333 CB 1.325 16 residues pruned to eliminate duplicates Z: 7 7.983 1.563 1.249 0.518 0.833 0.500 CB 1.093 Z: 8 8.288 1.653 0.713 0.838 1.000 1.000 CB 0.827 Z: 11 2.886 1.629 -0.024 0.269 0.700 0.300 CB 1.067 10 residues pruned to eliminate duplicates Z: 10 12.521 1.661 0.623 0.867 0.889 0.778 CA 1.274 10 residues pruned to eliminate duplicates 7 1.893 1.584 0.142 0.262 0.500 0.333 N 1.121 ? Z: 14 13.118 1.808 0.689 0.755 0.846 0.692 CB 1.122 14 residues pruned to eliminate duplicates Z: 18 9.103 1.908 0.582 0.383 0.765 0.412 CB 1.083 18 residues pruned to eliminate duplicates Z: 18 14.250 1.697 0.417 0.697 0.882 0.706 CA 1.361 18 residues pruned to eliminate duplicates Z: 16 16.743 1.972 0.330 0.848 1.000 0.600 CB 1.223 16 residues pruned to eliminate duplicates Z: 7 3.502 1.563 0.007 0.534 0.833 0.500 CB 1.055 Z: 7 16.176 1.903 0.802 0.796 1.000 0.500 CA 1.487 7 residues pruned to eliminate duplicates Z: 17 18.910 1.886 0.385 0.830 1.000 0.750 CB 1.361 17 residues pruned to eliminate duplicates Z: 14 9.618 1.736 0.678 0.549 0.846 0.538 CB 1.032 14 residues pruned to eliminate duplicates Z: 12 10.407 1.642 0.409 0.868 1.000 0.636 CB 0.992 12 residues pruned to eliminate duplicates Z: 7 8.712 1.761 0.300 0.767 1.000 0.500 CA 1.226 7 residues pruned to eliminate duplicates Z: 6 2.776 1.471 -0.095 0.475 0.800 0.600 N 1.195 6 residues pruned to eliminate duplicates Z: 26 18.066 1.915 0.410 0.553 0.800 0.560 CB 1.588 23 residues pruned to eliminate duplicates Z: 8 2.192 1.381 0.385 0.188 0.714 0.571 CA 0.882 8 1.447 1.566 0.547 0.218 0.571 0.286 CB 0.550 ? Z: 11 7.188 1.639 0.920 0.771 0.900 0.600 CB 0.631 10 residues pruned to eliminate duplicates Z: 9 4.382 1.685 0.680 0.552 0.750 0.500 CB 0.694 9 residues pruned to eliminate duplicates Z: 15 16.142 1.665 0.587 0.759 1.000 0.857 CA 1.296 14 residues pruned to eliminate duplicates Z: 6 7.765 1.780 0.539 0.589 0.800 0.800 O 1.454 Z: 34 24.205 2.015 0.623 0.550 0.879 0.667 CB 1.396 56 residues pruned to eliminate duplicates Z: 9 9.849 1.878 0.354 0.830 0.875 0.750 CB 1.176 9 residues pruned to eliminate duplicates Z: 6 4.458 1.142 1.162 0.776 1.000 0.600 O 0.633 Z: 11 6.276 1.644 0.251 0.544 0.800 0.500 CB 1.155 11 residues pruned to eliminate duplicates Z: 10 11.093 1.738 0.532 0.658 0.889 0.667 CB 1.350 10 residues pruned to eliminate duplicates Z: 16 24.243 1.853 0.663 0.821 1.000 0.867 N 1.538 Z: 7 2.732 1.574 0.405 0.223 0.667 0.333 CB 1.047 Z: 6 2.295 1.674 0.043 0.490 0.600 0.600 CB 0.990 Z: 10 4.921 1.758 0.679 0.237 0.556 0.444 CB 1.358 10 residues pruned to eliminate duplicates Z: 9 13.891 1.885 0.430 0.642 1.000 0.625 CA 1.595 9 residues pruned to eliminate duplicates Z: 11 14.825 1.971 0.496 0.899 0.900 0.500 CB 1.262 11 residues pruned to eliminate duplicates Z: 15 8.792 1.708 0.437 0.333 0.929 0.500 CB 1.239 15 residues pruned to eliminate duplicates Z: 9 5.317 1.799 0.370 0.582 0.875 0.500 CB 0.806 Z: 6 5.951 1.429 0.589 0.718 1.000 1.000 CB 0.962 Z: 22 18.697 1.901 0.553 0.467 0.952 0.810 CB 1.500 22 residues pruned to eliminate duplicates Z: 45 15.652 1.804 0.500 0.334 0.841 0.500 CB 1.243 45 residues pruned to eliminate duplicates Z: 8 8.884 1.754 0.528 0.770 1.000 0.714 CB 0.987 9 residues pruned to eliminate duplicates Z: 6 6.239 1.589 0.487 0.637 1.000 0.600 CB 1.039 Z: 17 9.550 1.612 0.189 0.591 1.000 0.688 CB 1.142 17 residues pruned to eliminate duplicates Z: 13 5.910 1.707 0.716 0.410 0.750 0.583 CB 0.853 13 residues pruned to eliminate duplicates Z: 17 18.708 1.843 0.294 0.862 1.000 0.750 CA 1.439 16 residues pruned to eliminate duplicates 8 1.956 1.599 0.163 0.211 0.571 0.286 CB 0.979 ? Z: 6 2.181 1.499 0.103 0.257 0.800 0.600 CB 0.973 3 residues pruned to eliminate duplicates Z: 19 20.014 1.886 0.541 0.692 0.944 0.778 CB 1.443 18 residues pruned to eliminate duplicates Z: 10 9.311 1.821 0.154 0.690 1.000 0.778 CB 1.241 8 residues pruned to eliminate duplicates Z: 12 3.622 1.655 0.430 0.231 0.727 0.545 CB 0.868 20 residues pruned to eliminate duplicates Z: 7 4.156 1.636 0.759 0.274 0.667 0.333 O 1.143 Z: 8 3.101 1.359 0.191 0.464 0.857 0.571 CB 0.876 Z: 12 7.765 1.667 0.581 0.390 0.909 0.455 CB 1.098 12 residues pruned to eliminate duplicates Z: 16 15.837 1.895 0.370 0.695 0.867 0.800 CB 1.522 17 residues pruned to eliminate duplicates Z: 7 3.158 1.617 0.494 0.318 0.667 0.333 N 0.978 8 1.743 1.644 0.290 0.275 0.571 0.429 CB 0.702 ? Z: 9 3.898 1.509 0.165 0.381 0.750 0.500 CB 1.187 Z: 18 4.082 1.543 0.241 0.287 0.824 0.529 CB 0.798 9 residues pruned to eliminate duplicates Z: 14 11.743 1.740 0.491 0.768 1.000 0.769 CB 0.990 11 residues pruned to eliminate duplicates 9 1.727 1.580 -0.008 0.216 0.500 0.250 N 1.088 ? Z: 8 3.348 1.507 0.658 0.186 0.714 0.286 CB 1.034 Z: 12 6.233 1.578 0.790 0.255 0.818 0.364 CB 1.077 Z: 11 16.824 2.009 0.670 0.844 1.000 0.900 CB 1.180 11 residues pruned to eliminate duplicates Z: 17 7.529 1.700 0.262 0.374 0.812 0.562 CB 1.236 17 residues pruned to eliminate duplicates Z: 17 13.809 1.840 0.553 0.563 0.812 0.500 CB 1.399 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 17 11.838 1.834 0.395 0.605 0.875 0.438 CB 1.197 14 residues pruned to eliminate duplicates Z: 15 18.367 1.978 0.577 0.855 1.000 0.857 CB 1.161 15 residues pruned to eliminate duplicates Z: 19 17.117 2.007 0.370 0.752 1.000 0.722 CB 1.172 19 residues pruned to eliminate duplicates Z: 17 10.318 1.826 0.351 0.636 0.938 0.500 CB 0.982 17 residues pruned to eliminate duplicates Z: 21 17.022 1.889 0.420 0.787 0.950 0.850 CB 1.161 21 residues pruned to eliminate duplicates Z: 19 21.141 2.020 0.612 0.779 1.000 0.556 CB 1.196 21 residues pruned to eliminate duplicates Z: 17 20.574 1.974 0.707 0.850 0.938 0.750 CB 1.207 16 residues pruned to eliminate duplicates Z: 16 20.164 2.040 0.614 0.867 1.000 0.800 CB 1.156 16 residues pruned to eliminate duplicates Z: 12 22.121 2.048 0.900 0.749 1.000 0.727 CB 1.372 12 residues pruned to eliminate duplicates Z: 12 15.647 1.951 0.757 0.691 0.818 0.636 CB 1.412 12 residues pruned to eliminate duplicates Z: 11 16.974 2.025 0.699 0.758 0.900 0.600 CB 1.378 11 residues pruned to eliminate duplicates Z: 10 17.805 2.076 0.649 0.788 1.000 0.556 CB 1.346 10 residues pruned to eliminate duplicates Z: 9 3.539 1.551 0.701 0.198 0.625 0.375 CB 1.088 9 residues pruned to eliminate duplicates Z: 13 17.937 1.908 0.624 0.718 1.000 0.667 CB 1.372 13 residues pruned to eliminate duplicates Z: 17 18.871 1.965 0.535 0.791 0.938 0.625 CB 1.292 17 residues pruned to eliminate duplicates Z: 8 4.477 1.586 0.643 0.282 0.857 0.000 CB 0.969 6 residues pruned to eliminate duplicates Z: 20 16.754 1.866 0.709 0.704 0.842 0.579 CB 1.189 20 residues pruned to eliminate duplicates Z: 26 18.081 1.886 0.465 0.625 0.920 0.440 CB 1.264 27 residues pruned to eliminate duplicates Z: 6 4.978 1.623 0.320 0.369 1.000 0.400 CB 1.196 6 residues pruned to eliminate duplicates Z: 9 6.786 1.800 0.570 0.427 0.750 0.125 CB 1.222 7 residues pruned to eliminate duplicates Z: 6 3.812 1.580 0.327 0.696 0.800 0.400 CA 0.850 Z: 7 4.832 1.427 0.245 0.511 1.000 0.667 N 1.098 6 residues pruned to eliminate duplicates Z: 9 10.379 1.846 0.406 0.583 1.000 0.375 CA 1.305 5 residues pruned to eliminate duplicates Z: 7 9.452 1.597 0.816 0.602 1.000 0.833 N 1.208 6 residues pruned to eliminate duplicates Z: 6 7.947 1.577 0.661 0.704 1.000 0.600 N 1.127 6 residues pruned to eliminate duplicates Z: 18 11.625 1.908 0.172 0.485 0.882 0.706 CB 1.450 20 residues pruned to eliminate duplicates Z: 7 9.415 1.710 0.572 0.538 1.000 0.333 O 1.378 7 residues pruned to eliminate duplicates Z: 28 16.811 1.917 0.418 0.514 0.926 0.556 CB 1.267 30 residues pruned to eliminate duplicates Z: 15 16.206 2.015 0.316 0.754 0.929 0.643 CB 1.402 15 residues pruned to eliminate duplicates Z: 18 15.029 1.948 0.490 0.495 0.882 0.412 CB 1.430 18 residues pruned to eliminate duplicates Z: 24 15.820 1.896 0.362 0.533 0.870 0.565 CB 1.421 30 residues pruned to eliminate duplicates Z: 23 18.542 1.986 0.492 0.642 0.864 0.545 CB 1.353 23 residues pruned to eliminate duplicates Z: 13 9.469 1.884 0.314 0.614 0.750 0.583 CB 1.321 13 residues pruned to eliminate duplicates Z: 16 13.373 2.051 0.234 0.751 0.867 0.667 CB 1.259 16 residues pruned to eliminate duplicates Z: 22 13.850 1.997 0.356 0.598 0.905 0.762 CB 1.124 22 residues pruned to eliminate duplicates Z: 23 16.775 1.892 0.479 0.580 0.818 0.545 CB 1.447 23 residues pruned to eliminate duplicates Z: 23 14.233 1.952 0.504 0.537 0.773 0.409 CB 1.289 23 residues pruned to eliminate duplicates Z: 19 15.627 1.916 0.485 0.670 0.889 0.500 CB 1.245 19 residues pruned to eliminate duplicates Z: 14 18.712 2.044 0.584 0.799 0.923 0.769 CB 1.336 14 residues pruned to eliminate duplicates Z: 8 11.906 1.901 0.401 0.861 0.857 0.571 CB 1.448 8 residues pruned to eliminate duplicates Z: 15 10.931 1.708 0.686 0.433 0.786 0.571 CB 1.384 14 residues pruned to eliminate duplicates Z: 12 11.878 1.774 0.636 0.821 0.909 0.818 CB 1.027 12 residues pruned to eliminate duplicates Z: 13 12.334 1.718 0.586 0.847 1.000 1.000 CB 0.970 13 residues pruned to eliminate duplicates Z: 12 12.793 1.754 0.720 0.857 0.909 0.636 CB 1.036 12 residues pruned to eliminate duplicates Z: 12 9.288 1.758 0.462 0.794 1.000 0.818 CB 0.842 12 residues pruned to eliminate duplicates Z: 18 12.397 1.601 0.549 0.668 0.941 0.706 CB 1.103 15 residues pruned to eliminate duplicates Z: 12 13.237 1.790 0.575 0.850 1.000 0.545 CB 1.048 12 residues pruned to eliminate duplicates Z: 12 13.040 1.787 0.779 0.756 1.000 0.818 CB 0.985 12 residues pruned to eliminate duplicates Z: 12 12.627 1.808 0.561 0.880 1.000 0.909 CB 0.977 12 residues pruned to eliminate duplicates Z: 13 12.150 1.758 0.598 0.757 1.000 0.833 CB 0.993 13 residues pruned to eliminate duplicates Z: 10 9.256 1.737 0.799 0.513 1.000 0.667 CB 0.975 10 residues pruned to eliminate duplicates Z: 13 12.677 1.747 0.666 0.767 1.000 0.500 CB 0.992 13 residues pruned to eliminate duplicates Z: 23 10.278 1.694 0.435 0.478 0.818 0.591 CB 1.127 18 residues pruned to eliminate duplicates Z: 12 15.257 1.773 0.766 0.905 1.000 0.909 CA 1.046 10 residues pruned to eliminate duplicates Z: 9 19.401 2.153 0.780 0.894 1.000 0.750 CB 1.285 11 residues pruned to eliminate duplicates Z: 10 14.026 2.105 0.578 0.900 1.000 0.667 CB 1.005 10 residues pruned to eliminate duplicates Z: 29 15.240 1.912 0.614 0.452 0.821 0.500 CB 1.193 34 residues pruned to eliminate duplicates Z: 12 15.225 1.925 0.699 0.847 0.909 0.909 CB 1.146 Z: 11 17.750 1.969 0.698 0.885 1.000 0.600 CB 1.211 12 residues pruned to eliminate duplicates Z: 10 17.320 2.113 0.802 0.865 1.000 0.667 CB 1.111 10 residues pruned to eliminate duplicates Z: 10 13.297 2.105 0.779 0.847 0.889 0.556 CB 0.989 10 residues pruned to eliminate duplicates Z: 10 11.450 2.116 0.223 0.885 1.000 0.778 CB 1.064 10 residues pruned to eliminate duplicates Z: 16 11.300 1.866 0.462 0.594 0.933 0.467 CB 1.048 14 residues pruned to eliminate duplicates Z: 6 2.886 1.219 0.527 0.392 0.800 0.400 CA 0.972 Z: 6 5.475 1.597 0.554 0.404 0.800 0.600 O 1.364 6 residues pruned to eliminate duplicates Z: 16 15.241 1.738 0.750 0.502 0.933 0.333 N 1.384 16 residues pruned to eliminate duplicates Z: 46 18.991 1.851 0.438 0.399 0.911 0.644 CB 1.298 42 residues pruned to eliminate duplicates Z: 6 5.968 1.817 0.255 0.474 1.000 0.600 CB 1.202 6 residues pruned to eliminate duplicates Z: 10 9.227 1.557 0.716 0.383 1.000 0.222 CB 1.304 10 residues pruned to eliminate duplicates Z: 10 7.587 1.879 0.514 0.344 0.889 0.444 CB 1.185 10 residues pruned to eliminate duplicates Z: 44 21.231 1.893 0.586 0.410 0.884 0.605 CB 1.341 44 residues pruned to eliminate duplicates Z: 30 19.157 1.906 0.619 0.421 0.862 0.483 CB 1.452 30 residues pruned to eliminate duplicates Z: 41 20.455 1.935 0.499 0.404 0.900 0.575 CB 1.370 41 residues pruned to eliminate duplicates Z: 45 22.926 1.985 0.585 0.392 0.909 0.545 CB 1.354 40 residues pruned to eliminate duplicates Z: 8 13.967 1.826 0.826 0.813 1.000 0.857 CA 1.206 8 residues pruned to eliminate duplicates Z: 39 18.963 1.902 0.582 0.361 0.842 0.526 CB 1.409 39 residues pruned to eliminate duplicates Z: 37 18.100 1.979 0.528 0.356 0.861 0.528 CB 1.354 37 residues pruned to eliminate duplicates Z: 29 22.836 1.986 0.631 0.488 0.893 0.643 CB 1.511 29 residues pruned to eliminate duplicates Z: 55 22.636 1.923 0.524 0.352 0.889 0.426 CB 1.387 46 residues pruned to eliminate duplicates Z: 8 6.411 1.646 0.425 0.493 0.857 0.571 CA 1.214 8 residues pruned to eliminate duplicates Z: 30 20.753 1.868 0.633 0.424 0.966 0.690 CA 1.416 30 residues pruned to eliminate duplicates Z: 35 23.973 1.990 0.735 0.440 0.941 0.706 CB 1.347 35 residues pruned to eliminate duplicates Z: 31 18.711 1.949 0.470 0.401 0.900 0.567 CB 1.471 31 residues pruned to eliminate duplicates Z: 44 19.861 1.944 0.556 0.346 0.860 0.512 CB 1.376 44 residues pruned to eliminate duplicates Z: 47 21.208 2.011 0.601 0.345 0.848 0.457 CB 1.355 47 residues pruned to eliminate duplicates Z: 29 21.854 1.954 0.660 0.423 0.929 0.536 CB 1.486 29 residues pruned to eliminate duplicates Z: 28 20.122 1.943 0.658 0.428 0.889 0.630 CB 1.457 28 residues pruned to eliminate duplicates Z: 29 22.854 1.953 0.742 0.453 0.893 0.571 CB 1.492 29 residues pruned to eliminate duplicates Z: 48 23.374 1.920 0.782 0.403 0.872 0.617 CB 1.266 48 residues pruned to eliminate duplicates Z: 29 16.859 1.954 0.501 0.364 0.893 0.679 CB 1.408 29 residues pruned to eliminate duplicates Z: 10 5.096 1.982 0.913 0.263 0.667 0.556 CB 0.881 10 residues pruned to eliminate duplicates Z: 14 8.921 1.875 0.798 0.391 0.769 0.538 CB 1.071 14 residues pruned to eliminate duplicates Z: 36 20.540 2.029 0.523 0.450 0.857 0.543 CB 1.380 22 residues pruned to eliminate duplicates 7 1.959 1.687 0.873 0.143 0.500 0.000 N 0.788 ? Z: 6 5.538 1.799 0.357 0.374 0.800 0.400 N 1.450 Z: 7 3.500 1.505 0.334 0.383 0.833 0.333 CB 0.967 13 residues pruned to eliminate duplicates Z: 25 10.450 1.870 0.592 0.303 0.750 0.375 CB 1.190 25 residues pruned to eliminate duplicates Z: 17 8.847 2.033 0.580 0.361 0.688 0.562 CB 1.163 17 residues pruned to eliminate duplicates Z: 19 11.603 1.916 0.587 0.392 0.833 0.500 CB 1.210 19 residues pruned to eliminate duplicates Z: 54 21.415 1.924 0.644 0.376 0.849 0.566 CB 1.251 54 residues pruned to eliminate duplicates Z: 40 23.566 1.953 0.608 0.552 0.872 0.564 CB 1.310 35 residues pruned to eliminate duplicates Z: 7 5.823 1.807 0.609 0.379 0.833 0.500 CA 1.117 7 residues pruned to eliminate duplicates Z: 24 11.606 1.976 0.531 0.366 0.696 0.261 CB 1.328 24 residues pruned to eliminate duplicates Z: 16 8.161 1.939 0.398 0.223 0.800 0.200 CB 1.345 16 residues pruned to eliminate duplicates Z: 40 16.125 1.922 0.562 0.440 0.744 0.513 CB 1.230 40 residues pruned to eliminate duplicates Z: 29 20.299 1.970 0.630 0.522 0.786 0.464 CB 1.487 31 residues pruned to eliminate duplicates Z: 17 21.923 1.863 0.728 0.772 0.938 0.688 N 1.427 17 residues pruned to eliminate duplicates Z: 38 26.425 1.985 0.707 0.489 0.919 0.486 CB 1.411 38 residues pruned to eliminate duplicates Z: 17 18.475 1.888 0.532 0.686 0.938 0.625 CB 1.436 17 residues pruned to eliminate duplicates Z: 27 17.423 1.914 0.569 0.552 0.769 0.462 CB 1.406 27 residues pruned to eliminate duplicates Z: 17 16.609 1.797 0.584 0.602 0.938 0.625 N 1.412 17 residues pruned to eliminate duplicates Z: 12 17.310 1.958 0.653 0.802 0.818 0.636 CB 1.513 12 residues pruned to eliminate duplicates Z: 46 22.027 1.928 0.561 0.426 0.844 0.556 CB 1.396 46 residues pruned to eliminate duplicates Z: 25 20.512 1.832 0.712 0.604 0.833 0.542 CB 1.450 20 residues pruned to eliminate duplicates Z: 18 25.840 1.837 0.794 0.808 1.000 0.647 CA 1.453 18 residues pruned to eliminate duplicates Z: 43 22.668 1.918 0.590 0.483 0.833 0.571 CB 1.399 43 residues pruned to eliminate duplicates Z: 38 25.296 1.956 0.610 0.542 0.892 0.486 CB 1.421 42 residues pruned to eliminate duplicates 168 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 54 D: 22 E: 13 F: 42 G: 19 CC for partial structure against native data = 28.08 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.495, Connect. = 0.643 for dens.mod. cycle 1 = 0.300, Contrast = 0.578, Connect. = 0.678 for dens.mod. cycle 2 = 0.300, Contrast = 0.662, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.664, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.670, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.668, Connect. = 0.724 for dens.mod. cycle 6 = 0.300, Contrast = 0.671, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.669, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.669, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.667, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1035 peaks > 0.5 sigma used to seed fragment search Space for about 379 unique residues taking solvent into account 225 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.710 1.935 0.273 0.603 1.000 0.400 CB 1.269 B: 22 15.263 2.030 0.197 0.639 0.857 0.619 CB 1.404 C: 17 21.625 1.871 0.481 0.806 1.000 0.688 N 1.495 D: 18 15.868 1.885 0.476 0.769 0.941 0.529 CB 1.159 6 residues pruned to eliminate duplicates E: 17 20.090 1.990 0.515 0.811 1.000 0.625 CB 1.271 18 residues pruned to eliminate duplicates F: 16 13.860 1.881 0.432 0.781 0.933 0.867 CB 1.111 16 residues pruned to eliminate duplicates G: 18 22.537 1.809 0.723 0.820 0.941 0.647 N 1.411 17 residues pruned to eliminate duplicates H: 17 14.716 1.735 0.719 0.812 0.875 0.625 CB 1.075 17 residues pruned to eliminate duplicates I: 7 4.549 1.694 0.296 0.754 0.667 0.500 CB 1.012 7 residues pruned to eliminate duplicates J: 18 19.469 1.839 0.415 0.850 0.941 0.824 CB 1.429 18 residues pruned to eliminate duplicates K: 6 7.439 1.754 0.672 0.591 0.800 0.600 CB 1.300 L: 6 6.763 1.441 0.543 0.797 1.000 1.000 CA 1.049 6 residues pruned to eliminate duplicates M: 17 20.822 1.957 0.492 0.820 1.000 0.750 CB 1.351 22 residues pruned to eliminate duplicates N: 16 16.673 1.954 0.471 0.807 0.867 0.467 CB 1.322 16 residues pruned to eliminate duplicates O: 6 7.290 1.803 0.051 0.624 1.000 0.600 N 1.530 P: 15 16.460 2.031 0.300 0.853 0.857 0.786 CB 1.436 15 residues pruned to eliminate duplicates Q: 9 13.883 1.762 0.369 0.868 1.000 0.875 N 1.488 R: 16 18.219 1.852 0.469 0.852 0.933 0.800 CB 1.371 16 residues pruned to eliminate duplicates S: 6 5.175 1.938 0.306 0.393 0.800 0.400 CB 1.280 T: 17 24.455 1.920 0.723 0.838 0.875 0.812 CA 1.579 17 residues pruned to eliminate duplicates U: 35 16.701 1.911 0.618 0.378 0.824 0.588 CB 1.282 9 residues pruned to eliminate duplicates V: 26 16.121 1.727 0.564 0.435 0.920 0.600 CA 1.388 24 residues pruned to eliminate duplicates W: 13 8.966 1.622 0.345 0.707 1.000 0.750 CB 0.983 X: 12 13.159 1.733 0.598 0.820 1.000 0.545 CB 1.085 Y: 18 14.293 1.779 0.276 0.846 0.882 0.882 CB 1.285 18 residues pruned to eliminate duplicates Z: 15 17.715 2.010 0.368 0.816 0.929 0.786 CB 1.410 15 residues pruned to eliminate duplicates Z: 15 9.419 1.910 0.644 0.316 0.714 0.500 CB 1.375 11 residues pruned to eliminate duplicates Z: 18 19.853 1.816 0.377 0.861 1.000 0.824 CA 1.414 18 residues pruned to eliminate duplicates Z: 19 24.448 1.787 0.711 0.863 0.944 0.944 CA 1.464 19 residues pruned to eliminate duplicates Z: 11 11.123 1.782 0.655 0.897 1.000 0.900 CB 0.854 13 residues pruned to eliminate duplicates Z: 17 23.405 1.979 0.528 0.814 0.938 0.812 CB 1.571 17 residues pruned to eliminate duplicates Z: 11 11.163 1.789 0.663 0.850 0.900 0.800 CB 0.976 11 residues pruned to eliminate duplicates Z: 40 16.523 1.852 0.434 0.393 0.872 0.538 CB 1.280 40 residues pruned to eliminate duplicates Z: 41 20.298 1.957 0.503 0.402 0.900 0.600 CB 1.344 38 residues pruned to eliminate duplicates Z: 10 10.959 1.714 0.340 0.829 1.000 0.556 N 1.197 10 residues pruned to eliminate duplicates Z: 9 12.722 1.758 0.548 0.861 1.000 0.875 CA 1.215 9 residues pruned to eliminate duplicates Z: 9 11.110 1.864 0.551 0.745 0.875 0.750 CB 1.247 9 residues pruned to eliminate duplicates Z: 6 5.752 1.901 0.125 0.479 0.800 0.600 CA 1.536 6 residues pruned to eliminate duplicates Z: 6 3.189 1.712 0.210 0.435 0.600 0.400 N 1.228 6 residues pruned to eliminate duplicates Z: 8 21.746 2.192 0.589 0.905 1.000 0.857 CA 1.679 8 residues pruned to eliminate duplicates Z: 17 22.677 1.986 0.744 0.846 1.000 0.625 CB 1.216 17 residues pruned to eliminate duplicates Z: 10 14.392 1.953 0.456 0.602 1.000 0.889 CA 1.530 10 residues pruned to eliminate duplicates Z: 45 19.553 1.872 0.615 0.356 0.886 0.500 CB 1.285 41 residues pruned to eliminate duplicates Z: 11 16.779 1.850 0.727 0.907 1.000 0.800 CA 1.181 12 residues pruned to eliminate duplicates Z: 7 9.858 1.867 0.668 0.520 0.833 0.667 CB 1.520 7 residues pruned to eliminate duplicates Z: 22 11.886 1.842 0.484 0.454 0.714 0.524 CB 1.392 22 residues pruned to eliminate duplicates Z: 16 11.093 1.808 0.321 0.449 0.933 0.667 CB 1.355 16 residues pruned to eliminate duplicates Z: 16 26.896 1.988 0.668 0.785 1.000 0.800 N 1.630 17 residues pruned to eliminate duplicates Z: 17 24.533 1.909 0.579 0.822 1.000 0.688 CA 1.539 17 residues pruned to eliminate duplicates Z: 16 13.415 1.662 0.257 0.805 1.000 0.733 CA 1.269 16 residues pruned to eliminate duplicates Z: 8 6.266 1.689 0.321 0.588 0.714 0.429 CA 1.367 Z: 7 9.895 1.860 0.518 0.884 1.000 1.000 CB 1.033 7 residues pruned to eliminate duplicates Z: 6 4.680 1.550 0.641 0.550 0.800 0.400 CB 0.980 Z: 18 23.373 1.838 0.643 0.794 0.941 0.882 CA 1.542 18 residues pruned to eliminate duplicates Z: 17 24.417 1.942 0.601 0.791 1.000 0.625 CB 1.521 17 residues pruned to eliminate duplicates Z: 8 2.309 1.682 0.285 0.282 0.571 0.286 CB 0.903 8 residues pruned to eliminate duplicates Z: 17 26.141 1.900 0.688 0.835 1.000 0.812 CB 1.527 17 residues pruned to eliminate duplicates Z: 14 21.025 2.048 0.723 0.818 1.000 0.615 CB 1.254 14 residues pruned to eliminate duplicates Z: 13 8.146 1.663 0.523 0.419 0.917 0.500 CB 1.102 6 residues pruned to eliminate duplicates Z: 10 7.539 1.787 0.358 0.797 0.889 0.778 CB 0.898 10 residues pruned to eliminate duplicates Z: 8 5.013 1.503 0.310 0.685 1.000 0.714 CB 0.812 Z: 10 9.791 1.781 0.463 0.833 1.000 0.778 CB 0.939 10 residues pruned to eliminate duplicates Z: 20 13.722 1.773 0.382 0.639 0.947 0.789 CB 1.191 20 residues pruned to eliminate duplicates Z: 16 18.905 1.843 0.642 0.826 0.933 0.667 CB 1.303 15 residues pruned to eliminate duplicates Z: 9 12.689 1.654 0.559 0.894 1.000 0.750 CA 1.249 9 residues pruned to eliminate duplicates Z: 17 21.883 1.807 0.929 0.839 0.812 0.562 CB 1.443 17 residues pruned to eliminate duplicates Z: 19 19.633 1.974 0.400 0.750 1.000 0.722 CB 1.340 19 residues pruned to eliminate duplicates Z: 7 3.853 1.702 0.118 0.440 0.833 0.500 N 1.056 Z: 16 12.144 1.896 0.250 0.780 0.933 0.667 CB 1.107 16 residues pruned to eliminate duplicates Z: 10 13.847 1.843 0.649 0.849 1.000 0.889 CB 1.126 11 residues pruned to eliminate duplicates Z: 8 4.608 1.583 0.292 0.559 0.714 0.714 CA 1.125 8 residues pruned to eliminate duplicates 6 1.762 1.633 0.156 0.350 0.800 0.800 CB 0.614 ? Z: 13 6.190 1.720 0.495 0.445 0.833 0.667 CB 0.883 6 residues pruned to eliminate duplicates Z: 22 14.923 1.878 0.436 0.550 0.905 0.667 CB 1.271 15 residues pruned to eliminate duplicates Z: 17 20.032 1.858 0.583 0.810 0.938 0.938 CB 1.386 17 residues pruned to eliminate duplicates Z: 16 6.877 1.734 0.508 0.521 0.733 0.600 CB 0.907 16 residues pruned to eliminate duplicates Z: 11 15.428 1.869 0.704 0.860 1.000 0.700 CA 1.126 11 residues pruned to eliminate duplicates Z: 9 14.346 1.711 0.635 0.863 1.000 0.750 CA 1.330 9 residues pruned to eliminate duplicates Z: 10 6.261 1.677 0.240 0.657 0.778 0.778 CB 1.115 10 residues pruned to eliminate duplicates Z: 6 2.689 1.533 0.327 0.606 0.800 0.600 CB 0.668 Z: 13 16.710 1.957 0.469 0.917 0.917 0.917 CB 1.292 13 residues pruned to eliminate duplicates Z: 8 4.560 1.639 -0.041 0.588 0.857 0.714 CB 1.176 10 residues pruned to eliminate duplicates Z: 17 23.313 1.937 0.527 0.853 1.000 0.750 CB 1.457 17 residues pruned to eliminate duplicates Z: 8 7.152 1.787 0.683 0.448 0.857 0.571 CB 1.106 6 residues pruned to eliminate duplicates Z: 17 23.194 1.831 0.489 0.809 1.000 0.812 N 1.624 17 residues pruned to eliminate duplicates Z: 11 4.077 1.502 0.366 0.378 0.800 0.500 CB 0.894 Z: 6 2.683 1.564 0.194 0.630 0.800 0.600 CB 0.711 Z: 17 6.324 1.587 0.309 0.316 0.812 0.375 CB 1.148 16 residues pruned to eliminate duplicates Z: 16 28.461 2.018 0.879 0.909 1.000 0.733 CB 1.375 15 residues pruned to eliminate duplicates Z: 11 5.153 1.481 0.637 0.198 0.800 0.200 C 1.204 Z: 10 7.687 1.620 0.260 0.576 0.889 0.778 CA 1.311 5 residues pruned to eliminate duplicates Z: 18 25.187 1.858 0.659 0.805 1.000 0.765 CA 1.518 18 residues pruned to eliminate duplicates 6 1.825 1.883 0.604 0.282 0.600 0.400 CB 0.576 ? Z: 7 9.812 1.877 0.585 0.711 0.833 0.833 CB 1.333 7 residues pruned to eliminate duplicates Z: 6 2.274 1.392 0.186 0.440 0.800 0.600 N 0.820 Z: 11 9.636 1.547 0.620 0.565 1.000 0.400 CA 1.142 8 residues pruned to eliminate duplicates Z: 12 3.162 1.660 0.375 0.192 0.545 0.455 CB 1.106 12 residues pruned to eliminate duplicates Z: 6 4.561 1.621 0.261 0.635 1.000 0.600 CB 0.879 Z: 13 20.464 2.023 0.503 0.804 1.000 0.833 CB 1.490 13 residues pruned to eliminate duplicates Z: 7 5.649 1.754 0.619 0.435 0.833 0.833 CB 1.042 7 residues pruned to eliminate duplicates Z: 16 20.335 1.767 0.620 0.835 1.000 0.733 CB 1.374 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 20 18.335 1.896 0.269 0.833 1.000 0.895 CB 1.311 20 residues pruned to eliminate duplicates Z: 21 20.696 1.972 0.607 0.688 0.950 0.750 CB 1.294 17 residues pruned to eliminate duplicates Z: 6 13.092 2.098 0.473 0.678 1.000 0.400 CB 1.608 10 residues pruned to eliminate duplicates Z: 17 20.155 1.992 0.568 0.784 0.938 0.688 CB 1.340 17 residues pruned to eliminate duplicates Z: 27 18.583 1.909 0.569 0.631 0.923 0.615 CB 1.166 45 residues pruned to eliminate duplicates Z: 24 19.736 1.868 0.606 0.632 0.913 0.478 CB 1.327 Z: 16 24.082 2.039 0.571 0.911 1.000 0.733 CB 1.376 16 residues pruned to eliminate duplicates Z: 15 20.059 2.082 0.490 0.865 1.000 0.786 CB 1.265 15 residues pruned to eliminate duplicates Z: 12 22.304 2.086 0.787 0.717 1.000 0.636 CB 1.483 12 residues pruned to eliminate duplicates Z: 13 21.490 1.977 0.881 0.654 0.917 0.583 CB 1.578 13 residues pruned to eliminate duplicates Z: 13 22.785 1.943 0.985 0.718 1.000 0.667 CB 1.400 12 residues pruned to eliminate duplicates Z: 16 23.538 2.069 0.723 0.806 1.000 0.667 CB 1.305 16 residues pruned to eliminate duplicates Z: 12 22.625 1.985 1.012 0.796 0.909 0.727 CA 1.450 12 residues pruned to eliminate duplicates Z: 15 20.489 1.926 0.830 0.693 1.000 0.714 CB 1.302 15 residues pruned to eliminate duplicates Z: 12 16.368 2.007 0.741 0.774 0.909 0.818 CA 1.220 12 residues pruned to eliminate duplicates Z: 12 22.477 1.990 0.787 0.762 1.000 0.636 CB 1.510 12 residues pruned to eliminate duplicates Z: 17 14.331 1.853 0.774 0.587 0.812 0.500 CA 1.234 17 residues pruned to eliminate duplicates Z: 19 15.741 1.892 0.585 0.583 0.833 0.500 CB 1.371 19 residues pruned to eliminate duplicates Z: 20 14.141 1.860 0.734 0.526 0.789 0.368 CB 1.241 20 residues pruned to eliminate duplicates Z: 9 5.110 1.514 0.754 0.325 0.750 0.500 CB 1.100 9 residues pruned to eliminate duplicates Z: 9 6.913 1.718 0.203 0.444 0.875 0.375 O 1.433 9 residues pruned to eliminate duplicates Z: 13 7.162 1.552 0.536 0.426 0.833 0.583 CB 1.125 14 residues pruned to eliminate duplicates Z: 7 2.234 1.618 -0.048 0.538 0.667 0.500 CB 0.856 6 residues pruned to eliminate duplicates Z: 11 9.235 1.612 0.374 0.635 0.900 0.500 CB 1.291 10 residues pruned to eliminate duplicates Z: 6 3.649 1.747 0.231 0.642 0.800 0.400 CB 0.831 6 residues pruned to eliminate duplicates Z: 19 16.468 1.972 0.425 0.571 0.944 0.611 CB 1.365 19 residues pruned to eliminate duplicates Z: 17 13.838 1.957 0.421 0.532 0.875 0.750 CB 1.378 17 residues pruned to eliminate duplicates Z: 26 19.984 1.960 0.364 0.678 0.960 0.680 CB 1.322 27 residues pruned to eliminate duplicates Z: 6 6.445 1.562 0.623 0.459 1.000 0.400 CB 1.186 6 residues pruned to eliminate duplicates Z: 16 13.861 1.974 0.349 0.601 0.933 0.667 CB 1.308 16 residues pruned to eliminate duplicates Z: 16 10.784 1.918 0.304 0.503 0.867 0.600 CB 1.281 16 residues pruned to eliminate duplicates Z: 17 13.144 1.977 0.394 0.477 0.875 0.500 CB 1.395 17 residues pruned to eliminate duplicates Z: 16 14.512 1.804 0.573 0.795 0.867 0.667 CB 1.176 16 residues pruned to eliminate duplicates Z: 17 16.996 1.881 0.501 0.715 0.938 0.562 CB 1.320 17 residues pruned to eliminate duplicates Z: 22 18.487 1.943 0.581 0.659 0.905 0.667 CB 1.253 22 residues pruned to eliminate duplicates Z: 23 13.428 1.973 0.283 0.567 0.818 0.500 CB 1.296 23 residues pruned to eliminate duplicates Z: 21 17.027 2.064 0.381 0.631 0.900 0.700 CB 1.312 21 residues pruned to eliminate duplicates Z: 13 11.813 1.825 0.764 0.532 0.833 0.500 CB 1.233 13 residues pruned to eliminate duplicates Z: 20 15.949 1.941 0.486 0.587 0.895 0.526 CB 1.305 20 residues pruned to eliminate duplicates Z: 14 13.232 1.974 0.414 0.530 0.846 0.615 CB 1.509 14 residues pruned to eliminate duplicates Z: 23 19.680 1.950 0.313 0.675 0.955 0.636 CB 1.461 23 residues pruned to eliminate duplicates Z: 22 16.784 1.933 0.406 0.611 0.810 0.571 CB 1.498 21 residues pruned to eliminate duplicates Z: 9 14.922 1.931 0.567 0.759 0.875 0.500 CB 1.582 9 residues pruned to eliminate duplicates Z: 22 17.857 1.929 0.483 0.624 0.762 0.571 N 1.591 22 residues pruned to eliminate duplicates Z: 9 3.914 1.465 0.212 0.324 1.000 0.750 CB 0.946 7 residues pruned to eliminate duplicates Z: 12 9.225 1.739 0.374 0.805 0.909 0.727 CB 0.981 12 residues pruned to eliminate duplicates Z: 12 11.256 1.839 0.575 0.775 1.000 0.909 CB 0.919 11 residues pruned to eliminate duplicates Z: 10 10.514 1.832 0.797 0.805 0.889 0.556 CB 0.918 10 residues pruned to eliminate duplicates Z: 11 9.832 1.820 0.307 0.775 1.000 0.700 CB 1.026 11 residues pruned to eliminate duplicates Z: 11 12.224 1.832 0.517 0.728 1.000 0.900 CB 1.133 11 residues pruned to eliminate duplicates Z: 10 11.711 1.878 0.553 0.842 1.000 0.889 CB 0.998 10 residues pruned to eliminate duplicates Z: 13 12.219 1.780 0.527 0.759 1.000 0.750 CB 1.031 13 residues pruned to eliminate duplicates Z: 11 10.617 1.854 0.511 0.830 1.000 0.900 CB 0.901 11 residues pruned to eliminate duplicates Z: 10 11.933 1.878 0.797 0.856 0.889 0.778 CB 0.977 10 residues pruned to eliminate duplicates Z: 21 8.908 1.765 0.468 0.407 0.800 0.450 CB 1.059 19 residues pruned to eliminate duplicates Z: 11 9.360 1.775 0.534 0.757 0.900 0.800 CB 0.961 11 residues pruned to eliminate duplicates Z: 18 9.140 1.782 0.508 0.489 0.882 0.588 CB 0.945 18 residues pruned to eliminate duplicates Z: 12 2.961 1.555 0.113 0.256 0.727 0.455 CB 0.939 12 residues pruned to eliminate duplicates Z: 13 4.458 1.516 0.430 0.257 0.833 0.417 CB 0.941 13 residues pruned to eliminate duplicates Z: 10 16.094 1.936 0.507 0.881 1.000 0.556 CB 1.332 10 residues pruned to eliminate duplicates Z: 10 13.179 1.952 0.779 0.854 0.889 0.556 CB 1.050 10 residues pruned to eliminate duplicates Z: 11 9.443 1.814 0.542 0.529 0.900 0.600 CA 1.152 11 residues pruned to eliminate duplicates Z: 15 11.932 1.755 0.420 0.661 0.929 0.571 CA 1.188 15 residues pruned to eliminate duplicates Z: 13 9.178 1.877 0.558 0.685 0.833 0.750 CB 0.918 13 residues pruned to eliminate duplicates Z: 50 22.852 1.908 0.570 0.508 0.878 0.714 CB 1.231 64 residues pruned to eliminate duplicates Z: 16 10.807 1.693 0.579 0.597 0.933 0.600 CB 1.019 Z: 10 11.910 1.962 0.837 0.865 1.000 0.778 CB 0.807 10 residues pruned to eliminate duplicates Z: 12 13.847 1.900 0.680 0.689 1.000 0.727 CB 1.100 16 residues pruned to eliminate duplicates Z: 11 13.501 1.955 0.798 0.816 0.900 0.500 CB 1.025 11 residues pruned to eliminate duplicates Z: 7 4.990 1.553 0.225 0.652 0.833 0.500 CB 1.115 6 residues pruned to eliminate duplicates Z: 6 3.171 1.582 0.678 0.355 0.800 0.600 N 0.781 Z: 9 16.423 1.904 0.660 0.781 1.000 0.750 CB 1.434 9 residues pruned to eliminate duplicates Z: 28 21.047 1.977 0.566 0.484 0.963 0.667 CB 1.380 33 residues pruned to eliminate duplicates Z: 10 11.603 1.740 0.381 0.913 0.889 0.889 CA 1.281 10 residues pruned to eliminate duplicates Z: 55 18.474 1.877 0.364 0.388 0.889 0.556 CB 1.245 74 residues pruned to eliminate duplicates Z: 31 18.447 1.941 0.545 0.436 0.900 0.767 CB 1.334 31 residues pruned to eliminate duplicates Z: 41 16.818 1.888 0.475 0.351 0.900 0.500 CB 1.247 41 residues pruned to eliminate duplicates Z: 29 17.273 1.840 0.531 0.424 0.929 0.607 CB 1.350 29 residues pruned to eliminate duplicates Z: 25 18.033 1.888 0.623 0.473 0.917 0.667 CB 1.348 25 residues pruned to eliminate duplicates Z: 39 16.675 1.913 0.478 0.374 0.868 0.500 CB 1.260 39 residues pruned to eliminate duplicates Z: 43 19.514 1.937 0.484 0.424 0.905 0.548 CB 1.254 43 residues pruned to eliminate duplicates Z: 37 17.389 1.961 0.421 0.411 0.861 0.611 CB 1.326 37 residues pruned to eliminate duplicates Z: 33 20.789 1.944 0.578 0.481 0.906 0.594 CB 1.347 32 residues pruned to eliminate duplicates Z: 7 4.743 1.409 0.467 0.337 1.000 0.500 N 1.119 7 residues pruned to eliminate duplicates Z: 30 17.152 1.963 0.527 0.421 0.862 0.724 CB 1.338 30 residues pruned to eliminate duplicates Z: 23 21.419 1.982 0.545 0.516 0.955 0.773 CB 1.537 23 residues pruned to eliminate duplicates Z: 26 22.203 1.947 0.689 0.428 0.960 0.720 CB 1.516 26 residues pruned to eliminate duplicates Z: 37 18.843 1.946 0.510 0.372 0.944 0.639 CB 1.298 38 residues pruned to eliminate duplicates Z: 7 7.203 1.685 0.454 0.384 1.000 0.500 O 1.358 7 residues pruned to eliminate duplicates Z: 28 21.468 1.958 0.588 0.469 0.926 0.630 CB 1.481 28 residues pruned to eliminate duplicates Z: 26 19.244 1.995 0.524 0.447 0.920 0.680 CB 1.453 26 residues pruned to eliminate duplicates Z: 39 18.519 1.961 0.474 0.377 0.895 0.632 CB 1.324 39 residues pruned to eliminate duplicates Z: 38 20.300 1.945 0.641 0.402 0.919 0.676 CB 1.262 38 residues pruned to eliminate duplicates Z: 56 20.425 1.804 0.548 0.393 0.873 0.509 CB 1.265 56 residues pruned to eliminate duplicates Z: 13 4.499 1.885 0.625 0.232 0.583 0.417 CB 0.993 13 residues pruned to eliminate duplicates Z: 24 10.378 1.893 0.524 0.340 0.739 0.391 CB 1.208 24 residues pruned to eliminate duplicates Z: 25 9.435 1.952 0.494 0.263 0.750 0.417 CB 1.153 25 residues pruned to eliminate duplicates Z: 11 6.513 1.956 0.206 0.322 0.800 0.200 CB 1.328 11 residues pruned to eliminate duplicates Z: 20 15.574 2.005 0.280 0.596 0.842 0.474 CB 1.509 20 residues pruned to eliminate duplicates Z: 24 16.358 1.960 0.408 0.607 0.826 0.652 CB 1.352 24 residues pruned to eliminate duplicates Z: 22 17.159 2.003 0.376 0.612 0.810 0.571 CB 1.509 22 residues pruned to eliminate duplicates Z: 15 19.623 1.981 0.306 0.835 0.929 0.857 CA 1.636 15 residues pruned to eliminate duplicates Z: 25 15.430 1.816 0.407 0.624 0.917 0.708 CB 1.197 24 residues pruned to eliminate duplicates Z: 17 26.747 1.924 0.609 0.854 1.000 0.938 CA 1.596 17 residues pruned to eliminate duplicates Z: 28 18.310 1.921 0.441 0.573 0.926 0.556 CB 1.281 28 residues pruned to eliminate duplicates Z: 22 20.004 2.037 0.455 0.634 0.905 0.762 CB 1.435 22 residues pruned to eliminate duplicates Z: 17 20.468 1.898 0.577 0.714 0.938 0.625 CB 1.502 17 residues pruned to eliminate duplicates Z: 24 16.073 1.975 0.257 0.622 0.870 0.609 CB 1.383 24 residues pruned to eliminate duplicates Z: 22 21.021 2.023 0.553 0.613 0.857 0.619 CB 1.531 22 residues pruned to eliminate duplicates Z: 24 19.643 1.950 0.567 0.602 0.870 0.522 CB 1.398 24 residues pruned to eliminate duplicates Z: 15 24.988 2.007 0.660 0.819 0.929 0.857 CB 1.637 15 residues pruned to eliminate duplicates Z: 22 16.102 1.854 0.415 0.661 0.857 0.524 CB 1.346 22 residues pruned to eliminate duplicates 162 residues left after pruning, divided into chains as follows: A: 16 B: 22 C: 62 D: 22 E: 40 CC for partial structure against native data = 26.38 % ------------------------------------------------------------------------------ Global autotracing cycle 9 Phases from autotracing cycle 5 used as input for final density modification = 0.300, Contrast = 0.488, Connect. = 0.640 for dens.mod. cycle 1 TimeTaking 63.57