++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:44:26 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: ./1vpy-2.4-parrot-noncs/1vpy-2.4-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vpy-2.4-parrot-noncs/1vpy-2.4-parrot-noncs.ins Phases from ./1vpy-2.4-parrot-noncs/1vpy-2.4-parrot-noncs.phi Native data from ./1vpy-2.4-parrot-noncs/1vpy-2.4-parrot-noncs.hkl Listing output to ./1vpy-2.4-parrot-noncs/1vpy-2.4-parrot-noncs.lst Phases output to ./1vpy-2.4-parrot-noncs/1vpy-2.4-parrot-noncs.phs Poly-Ala trace output to ./1vpy-2.4-parrot-noncs/1vpy-2.4-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 65 Allowed origin shift code: 8 15417 Reflections read from file ./1vpy-2.4-parrot-noncs/1vpy-2.4-parrot-noncs.phi 15417 Reflections read from file ./1vpy-2.4-parrot-noncs/1vpy-2.4-parrot-noncs.hkl 15417 Unique data, highest resolution = 2.400 Angstroms Anisotropic scaling: intensities multiplied by 0.000112h^2 +0.000112k^2 -0.000698l^2 +0.000000kl +0.000000hl +0.000112hk 12 Reflections with d > 2.600 and 0 in range 2.600 > d > 2.400 added Density sharpening factor set to 0.15 Fourier grid = 256 x 256 x 11 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.620 ** -f missing ?? ** = 0.261, Contrast = 0.224, Connect. = 0.652 for dens.mod. cycle 1 = 0.268, Contrast = 0.449, Connect. = 0.671 for dens.mod. cycle 2 = 0.277, Contrast = 0.678, Connect. = 0.748 for dens.mod. cycle 3 = 0.289, Contrast = 0.800, Connect. = 0.773 for dens.mod. cycle 4 = 0.295, Contrast = 0.865, Connect. = 0.782 for dens.mod. cycle 5 = 0.300, Contrast = 0.901, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.910, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.918, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.919, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.917, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1147 peaks > 0.5 sigma used to seed fragment search Space for about 433 unique residues taking solvent into account 249 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.628 1.846 0.711 0.496 1.000 0.857 CB 0.797 B: 11 6.586 1.671 0.503 0.433 0.700 0.300 O 1.270 C: 15 8.739 1.651 0.639 0.816 0.786 0.571 CB 0.834 D: 18 16.099 1.632 0.529 0.797 0.882 0.471 CB 1.367 E: 24 6.058 1.516 0.492 0.204 0.783 0.478 N 1.014 24 residues pruned to eliminate duplicates F: 8 7.442 1.728 0.634 0.492 0.857 0.571 CB 1.172 8 residues pruned to eliminate duplicates G: 12 10.171 1.637 0.797 0.813 0.818 0.636 CB 0.970 H: 16 9.214 1.762 0.641 0.324 0.800 0.400 CB 1.248 I: 9 6.485 1.529 0.445 0.852 0.875 0.625 CB 0.877 J: 15 11.253 1.684 0.865 0.795 0.929 0.500 CB 0.797 15 residues pruned to eliminate duplicates K: 15 19.880 1.664 0.797 0.909 1.000 0.929 CB 1.261 12 residues pruned to eliminate duplicates L: 10 7.049 1.603 0.584 0.442 0.778 0.444 CB 1.263 M: 13 5.159 1.740 0.071 0.460 0.833 0.417 CB 0.999 N: 7 10.806 1.644 0.538 0.853 1.000 0.833 CB 1.289 7 residues pruned to eliminate duplicates O: 15 13.124 1.647 0.470 0.823 0.786 0.429 CB 1.393 14 residues pruned to eliminate duplicates P: 14 9.483 1.622 0.389 0.808 0.692 0.462 N 1.289 14 residues pruned to eliminate duplicates Q: 10 8.111 1.617 0.357 0.750 0.889 0.444 CB 1.109 R: 10 7.998 1.722 0.690 0.418 0.889 0.444 CB 1.123 10 residues pruned to eliminate duplicates S: 14 12.560 1.648 0.478 0.811 0.846 0.615 CB 1.289 14 residues pruned to eliminate duplicates T: 13 11.777 1.704 0.506 0.912 1.000 0.833 CB 0.939 15 residues pruned to eliminate duplicates U: 12 9.325 1.782 0.403 0.434 0.818 0.364 O 1.472 11 residues pruned to eliminate duplicates V: 7 7.233 1.708 0.606 0.514 0.833 0.667 CB 1.274 W: 12 5.724 1.562 0.290 0.451 0.818 0.545 CB 1.100 X: 9 10.274 1.707 0.551 0.472 1.000 0.500 CB 1.412 9 residues pruned to eliminate duplicates Y: 14 19.292 1.663 0.823 0.919 1.000 1.000 CB 1.244 14 residues pruned to eliminate duplicates Z: 9 9.190 1.619 0.682 0.873 1.000 0.750 CB 0.869 9 residues pruned to eliminate duplicates Z: 8 8.672 1.713 0.401 0.849 1.000 0.714 CB 1.013 8 residues pruned to eliminate duplicates Z: 9 7.551 1.389 0.631 0.711 0.875 0.500 CB 1.112 Z: 7 11.935 1.745 0.528 0.817 1.000 0.667 CB 1.388 7 residues pruned to eliminate duplicates Z: 13 12.746 1.717 0.695 0.905 1.000 0.667 CB 0.900 13 residues pruned to eliminate duplicates Z: 14 16.474 1.681 0.848 0.924 1.000 0.692 CB 1.033 14 residues pruned to eliminate duplicates Z: 10 8.730 1.895 0.336 0.338 0.889 0.556 O 1.543 10 residues pruned to eliminate duplicates Z: 10 3.232 1.496 0.660 0.879 1.000 0.556 CB 0.315 Z: 8 5.574 1.562 0.339 0.822 0.857 0.429 CB 0.889 8 residues pruned to eliminate duplicates Z: 8 9.049 1.700 0.336 0.794 1.000 0.429 CB 1.164 8 residues pruned to eliminate duplicates Z: 8 5.423 1.627 0.200 0.565 0.857 0.571 CB 1.151 Z: 13 16.922 1.716 0.817 0.871 1.000 0.833 CB 1.143 13 residues pruned to eliminate duplicates Z: 7 4.993 1.439 0.158 0.807 1.000 0.500 CA 0.936 Z: 12 5.084 1.638 0.013 0.448 1.000 0.636 CB 0.975 Z: 6 5.835 1.602 0.924 0.592 0.800 0.400 N 0.969 6 residues pruned to eliminate duplicates Z: 18 4.388 1.603 0.227 0.357 0.824 0.588 CB 0.766 21 residues pruned to eliminate duplicates Z: 19 10.593 1.842 0.536 0.482 0.889 0.500 CB 1.011 23 residues pruned to eliminate duplicates Z: 7 5.737 1.605 0.622 0.776 0.833 0.667 CB 0.846 7 residues pruned to eliminate duplicates Z: 14 8.305 1.711 0.592 0.417 0.846 0.538 CB 1.091 13 residues pruned to eliminate duplicates Z: 15 12.295 1.601 0.776 0.788 0.857 0.571 CB 1.047 15 residues pruned to eliminate duplicates Z: 11 3.645 1.486 0.352 0.344 0.600 0.500 CB 1.134 10 residues pruned to eliminate duplicates Z: 14 7.661 1.645 0.525 0.467 0.846 0.692 CB 1.035 Z: 17 23.719 1.738 0.872 0.905 1.000 0.688 CB 1.297 17 residues pruned to eliminate duplicates 8 1.876 1.500 0.353 0.208 0.571 0.143 CB 0.864 ? Z: 7 3.873 1.661 -0.111 0.722 1.000 0.667 CB 0.877 7 residues pruned to eliminate duplicates Z: 14 9.801 1.528 0.521 0.913 1.000 0.846 CB 0.827 14 residues pruned to eliminate duplicates Z: 13 10.327 1.736 0.554 0.570 0.833 0.500 CB 1.240 11 residues pruned to eliminate duplicates Z: 15 8.315 1.677 0.271 0.437 0.929 0.571 CB 1.199 16 residues pruned to eliminate duplicates Z: 7 5.778 1.603 0.225 0.825 1.000 0.667 CB 0.907 7 residues pruned to eliminate duplicates Z: 11 3.942 1.662 0.360 0.265 0.800 0.500 CB 0.901 5 residues pruned to eliminate duplicates Z: 16 10.212 1.853 0.495 0.468 1.000 0.533 CB 0.983 16 residues pruned to eliminate duplicates Z: 6 7.149 1.564 0.419 0.790 1.000 0.600 CB 1.117 6 residues pruned to eliminate duplicates 6 1.424 1.517 0.484 0.298 0.600 0.400 CB 0.591 ? Z: 8 5.313 1.585 0.233 0.586 0.857 0.571 CB 1.103 8 residues pruned to eliminate duplicates Z: 18 11.389 1.627 0.559 0.444 0.882 0.353 CA 1.308 12 residues pruned to eliminate duplicates Z: 7 3.512 1.356 0.278 0.561 0.833 0.667 N 0.936 Z: 9 4.965 1.388 0.823 0.400 0.875 0.625 CB 0.881 4 residues pruned to eliminate duplicates Z: 16 14.713 1.613 0.493 0.908 1.000 0.933 CB 1.120 16 residues pruned to eliminate duplicates Z: 17 7.282 1.571 0.389 0.463 0.688 0.375 CB 1.260 18 residues pruned to eliminate duplicates 7 1.868 1.382 0.495 0.198 0.833 0.333 CB 0.635 ? Z: 7 3.710 1.661 0.139 0.375 0.667 0.333 CA 1.373 7 residues pruned to eliminate duplicates Z: 20 20.129 1.649 0.741 0.847 0.895 0.526 N 1.335 20 residues pruned to eliminate duplicates Z: 10 4.592 1.565 -0.027 0.410 0.889 0.667 CB 1.243 Z: 13 9.310 1.694 0.537 0.459 1.000 0.667 CB 1.075 15 residues pruned to eliminate duplicates Z: 14 13.234 1.581 0.373 0.895 1.000 0.846 O 1.213 12 residues pruned to eliminate duplicates Z: 9 8.203 1.398 0.661 0.870 1.000 0.750 CB 0.912 Z: 16 8.412 1.625 0.612 0.415 0.667 0.267 CB 1.359 Z: 12 11.515 1.596 0.849 0.846 0.818 0.545 CB 1.068 12 residues pruned to eliminate duplicates Z: 6 9.537 1.594 0.541 0.870 1.000 0.800 CB 1.268 7 residues pruned to eliminate duplicates Z: 6 2.241 1.404 0.581 0.117 0.600 0.400 N 1.219 Z: 13 6.485 1.360 0.650 0.433 0.833 0.667 CB 1.073 13 residues pruned to eliminate duplicates Z: 21 9.087 1.451 0.319 0.511 0.950 0.600 CB 1.105 10 residues pruned to eliminate duplicates Z: 10 2.997 1.578 -0.173 0.505 1.000 0.667 CB 0.762 10 residues pruned to eliminate duplicates Z: 9 7.215 1.652 0.780 0.412 0.875 0.625 CB 1.087 Z: 9 6.783 1.586 0.422 0.880 1.000 0.750 CB 0.770 9 residues pruned to eliminate duplicates Z: 13 14.330 1.700 0.831 0.901 1.000 0.917 CB 0.949 13 residues pruned to eliminate duplicates Z: 16 16.175 1.617 0.752 0.923 1.000 0.933 CB 1.036 16 residues pruned to eliminate duplicates Z: 6 3.380 1.444 0.667 0.295 0.800 0.400 CB 0.987 6 residues pruned to eliminate duplicates 7 1.406 1.413 0.507 0.280 0.500 0.500 N 0.691 ? Z: 15 3.834 1.600 0.416 0.248 0.571 0.357 CB 1.059 15 residues pruned to eliminate duplicates Z: 13 10.038 1.583 0.879 0.747 0.833 0.667 CB 0.937 13 residues pruned to eliminate duplicates Z: 7 2.483 1.108 0.579 0.363 0.667 0.667 C 1.007 Z: 11 5.330 1.418 0.320 0.527 0.900 0.500 CB 0.975 9 residues pruned to eliminate duplicates Z: 12 7.035 1.693 0.479 0.481 0.727 0.364 CB 1.188 12 residues pruned to eliminate duplicates 7 1.997 1.261 0.824 0.809 0.667 0.667 CB 0.406 ? Z: 11 7.140 1.596 0.351 0.617 1.000 0.600 CB 0.937 10 residues pruned to eliminate duplicates 6 1.398 1.306 0.637 0.253 0.600 0.200 CB 0.647 ? Z: 8 2.791 1.312 0.125 0.203 1.000 0.571 N 1.017 8 residues pruned to eliminate duplicates Z: 7 4.503 1.557 0.251 0.619 1.000 0.500 CB 0.844 7 residues pruned to eliminate duplicates Z: 11 5.642 1.634 0.238 0.437 0.900 0.600 CB 1.046 11 residues pruned to eliminate duplicates Z: 12 8.489 1.802 0.472 0.553 0.818 0.636 CB 1.120 12 residues pruned to eliminate duplicates Z: 6 3.861 1.183 0.255 0.760 1.000 1.000 N 0.923 Z: 13 6.610 1.557 0.532 0.426 0.833 0.583 CB 1.037 Z: 6 2.798 1.539 0.169 0.523 0.600 0.600 N 1.134 Z: 7 5.673 1.579 1.105 0.377 0.833 0.333 CB 0.953 Z: 9 6.000 1.610 0.571 0.304 0.875 0.500 CB 1.192 4 residues pruned to eliminate duplicates Z: 10 6.208 1.676 0.338 0.445 0.889 0.667 CB 1.099 6 residues pruned to eliminate duplicates Z: 11 3.741 1.489 0.749 0.255 0.700 0.600 CB 0.860 11 residues pruned to eliminate duplicates Z: 13 4.610 1.630 0.320 0.247 0.833 0.750 CB 0.994 19 residues pruned to eliminate duplicates 193 residues left after pruning, divided into chains as follows: A: 19 B: 31 C: 18 D: 13 E: 15 F: 16 G: 14 H: 15 I: 8 J: 6 K: 17 L: 21 CC for partial structure against native data = 28.23 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.608, Connect. = 0.751 for dens.mod. cycle 1 = 0.300, Contrast = 0.706, Connect. = 0.769 for dens.mod. cycle 2 = 0.300, Contrast = 0.832, Connect. = 0.795 for dens.mod. cycle 3 = 0.300, Contrast = 0.851, Connect. = 0.797 for dens.mod. cycle 4 = 0.300, Contrast = 0.863, Connect. = 0.799 for dens.mod. cycle 5 = 0.300, Contrast = 0.867, Connect. = 0.799 for dens.mod. cycle 6 = 0.300, Contrast = 0.869, Connect. = 0.800 for dens.mod. cycle 7 = 0.300, Contrast = 0.869, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 0.869, Connect. = 0.801 for dens.mod. cycle 9 = 0.300, Contrast = 0.868, Connect. = 0.802 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1104 peaks > 0.5 sigma used to seed fragment search Space for about 433 unique residues taking solvent into account 241 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 20.626 2.030 0.610 0.865 0.846 0.692 CB 1.515 B: 13 15.681 2.010 0.459 0.880 0.917 0.667 CB 1.221 13 residues pruned to eliminate duplicates C: 11 11.095 1.923 1.045 0.505 0.700 0.500 CB 1.268 D: 17 26.869 1.847 0.997 0.881 1.000 0.812 CB 1.319 E: 19 18.407 1.774 0.720 0.858 0.889 0.611 CB 1.179 18 residues pruned to eliminate duplicates F: 17 24.555 2.044 0.574 0.902 0.875 0.688 CB 1.555 14 residues pruned to eliminate duplicates G: 19 23.098 1.905 0.665 0.824 0.833 0.722 CB 1.555 17 residues pruned to eliminate duplicates H: 27 31.979 2.052 0.826 0.686 0.962 0.654 CB 1.469 14 residues pruned to eliminate duplicates I: 16 29.186 1.943 0.869 0.913 1.000 0.800 CB 1.468 18 residues pruned to eliminate duplicates J: 6 5.233 1.940 0.163 0.707 0.800 0.600 CB 1.074 6 residues pruned to eliminate duplicates K: 17 23.041 1.945 0.574 0.861 0.938 0.688 CB 1.475 17 residues pruned to eliminate duplicates L: 13 4.540 1.657 0.456 0.389 0.667 0.333 CB 0.916 M: 18 8.843 1.821 0.294 0.499 0.882 0.529 CB 1.034 N: 40 32.466 1.959 0.772 0.684 0.923 0.564 CB 1.370 32 residues pruned to eliminate duplicates O: 19 8.878 1.818 0.297 0.535 0.778 0.611 CB 1.103 19 residues pruned to eliminate duplicates P: 18 26.527 2.033 0.632 0.885 0.882 0.529 CB 1.587 18 residues pruned to eliminate duplicates Q: 13 23.262 2.112 0.633 0.882 0.917 0.667 CB 1.537 13 residues pruned to eliminate duplicates R: 9 20.392 2.060 0.627 0.883 1.000 0.750 N 1.555 8 residues pruned to eliminate duplicates S: 15 28.989 2.034 0.831 0.899 1.000 0.714 CB 1.487 15 residues pruned to eliminate duplicates T: 12 8.978 1.857 0.527 0.449 0.909 0.545 CB 1.107 12 residues pruned to eliminate duplicates U: 18 14.183 1.711 0.535 0.884 1.000 0.824 CB 0.946 V: 26 26.726 2.046 0.674 0.683 0.960 0.680 CB 1.374 26 residues pruned to eliminate duplicates W: 15 7.732 1.794 0.424 0.380 0.714 0.500 CB 1.286 X: 8 10.407 1.753 0.559 0.821 1.000 0.429 CB 1.090 8 residues pruned to eliminate duplicates Y: 6 8.181 1.825 0.786 0.760 0.600 0.400 CB 1.485 6 residues pruned to eliminate duplicates Z: 16 30.085 1.941 1.026 0.879 0.933 0.667 CB 1.535 16 residues pruned to eliminate duplicates Z: 13 15.926 1.924 0.485 0.922 1.000 1.000 CB 1.132 Z: 6 5.781 1.626 0.408 0.796 0.800 0.800 CB 1.089 6 residues pruned to eliminate duplicates Z: 16 28.113 1.965 0.890 0.903 1.000 0.667 CB 1.393 17 residues pruned to eliminate duplicates Z: 25 8.430 1.774 0.226 0.458 0.792 0.542 CB 1.044 17 residues pruned to eliminate duplicates Z: 11 8.734 1.943 0.565 0.395 0.800 0.600 CB 1.268 12 residues pruned to eliminate duplicates Z: 17 22.046 1.912 0.941 0.900 0.875 0.812 CB 1.212 17 residues pruned to eliminate duplicates Z: 14 11.543 1.795 0.466 0.896 1.000 0.692 CB 0.872 14 residues pruned to eliminate duplicates Z: 13 8.119 1.765 0.655 0.348 0.750 0.500 CB 1.262 Z: 20 25.059 2.093 0.649 0.719 1.000 0.684 CB 1.366 20 residues pruned to eliminate duplicates Z: 19 8.623 1.811 0.283 0.589 0.889 0.500 CB 0.904 19 residues pruned to eliminate duplicates Z: 51 30.064 1.917 0.682 0.638 0.940 0.640 CB 1.232 51 residues pruned to eliminate duplicates Z: 18 25.521 2.062 0.645 0.903 0.824 0.647 CB 1.578 18 residues pruned to eliminate duplicates Z: 8 4.576 1.833 0.409 0.315 0.571 0.571 CB 1.438 Z: 10 14.763 2.068 0.385 0.478 1.000 0.333 CB 1.757 Z: 14 5.933 1.775 0.370 0.277 0.846 0.462 CB 1.029 Z: 13 11.657 1.721 0.737 0.842 1.000 0.667 CB 0.839 13 residues pruned to eliminate duplicates Z: 13 18.317 1.941 0.617 0.931 1.000 1.000 CB 1.178 13 residues pruned to eliminate duplicates Z: 8 6.162 1.859 0.282 0.418 0.857 0.429 CA 1.241 Z: 9 4.286 1.658 0.396 0.368 0.625 0.500 CB 1.207 Z: 12 8.869 1.694 0.790 0.458 0.818 0.545 CB 1.125 9 residues pruned to eliminate duplicates Z: 30 18.891 1.908 0.594 0.467 0.862 0.448 CB 1.384 28 residues pruned to eliminate duplicates Z: 6 11.498 1.642 0.814 0.887 1.000 1.000 O 1.245 Z: 10 7.280 1.740 0.591 0.363 0.778 0.667 CB 1.305 8 residues pruned to eliminate duplicates Z: 7 2.661 1.341 0.324 0.335 0.833 0.500 N 0.879 Z: 13 8.677 1.764 0.425 0.582 0.917 0.500 CB 1.005 13 residues pruned to eliminate duplicates Z: 19 11.246 1.713 0.353 0.562 0.833 0.500 CB 1.293 17 residues pruned to eliminate duplicates Z: 12 11.550 1.843 0.521 0.486 0.909 0.455 CB 1.386 8 residues pruned to eliminate duplicates Z: 17 14.517 1.854 0.589 0.477 0.938 0.375 CB 1.345 23 residues pruned to eliminate duplicates Z: 15 13.739 1.798 0.524 0.871 0.929 0.786 CB 1.053 15 residues pruned to eliminate duplicates Z: 14 20.425 1.859 0.696 0.880 1.000 0.769 CB 1.302 13 residues pruned to eliminate duplicates Z: 11 9.876 1.948 0.247 0.588 0.800 0.600 CB 1.478 11 residues pruned to eliminate duplicates 6 1.726 1.351 0.470 0.115 0.600 0.000 N 1.054 ? Z: 10 14.656 1.952 0.568 0.830 1.000 0.667 CB 1.200 10 residues pruned to eliminate duplicates Z: 8 3.420 1.519 0.499 0.343 0.714 0.714 N 0.942 8 residues pruned to eliminate duplicates Z: 19 11.721 1.647 0.464 0.817 1.000 0.778 CB 0.870 19 residues pruned to eliminate duplicates Z: 19 14.702 1.856 0.659 0.734 0.889 0.389 CB 1.026 19 residues pruned to eliminate duplicates Z: 14 12.395 1.777 0.303 0.905 0.923 0.923 CB 1.145 14 residues pruned to eliminate duplicates Z: 16 28.586 1.988 0.827 0.914 0.933 0.800 CB 1.539 16 residues pruned to eliminate duplicates Z: 15 24.728 2.023 0.590 0.877 0.929 0.643 CB 1.607 15 residues pruned to eliminate duplicates Z: 17 21.392 1.950 0.752 0.848 0.875 0.562 N 1.327 17 residues pruned to eliminate duplicates Z: 8 13.181 1.971 0.810 0.652 1.000 1.000 CB 1.212 Z: 8 6.570 1.906 0.092 0.488 1.000 0.857 CB 1.208 8 residues pruned to eliminate duplicates Z: 18 10.514 1.815 0.536 0.499 0.765 0.412 CB 1.197 18 residues pruned to eliminate duplicates Z: 22 17.509 1.851 0.609 0.559 0.905 0.762 CB 1.339 26 residues pruned to eliminate duplicates Z: 6 3.547 1.904 0.091 0.704 1.000 0.600 CB 0.634 Z: 10 5.676 1.884 0.120 0.318 0.889 0.444 CB 1.234 10 residues pruned to eliminate duplicates Z: 7 3.001 1.455 0.170 0.489 1.000 0.667 CB 0.727 Z: 14 20.666 1.875 0.676 0.877 1.000 0.846 CB 1.325 14 residues pruned to eliminate duplicates Z: 11 8.484 1.868 0.735 0.407 1.000 0.500 CB 0.913 11 residues pruned to eliminate duplicates Z: 16 16.679 1.887 0.773 0.456 1.000 0.467 CB 1.346 17 residues pruned to eliminate duplicates Z: 6 9.632 1.836 0.486 0.640 0.800 0.600 N 1.731 6 residues pruned to eliminate duplicates Z: 13 16.900 1.914 0.457 0.911 1.000 0.833 CB 1.240 13 residues pruned to eliminate duplicates Z: 29 12.293 1.829 0.504 0.320 0.821 0.286 CB 1.255 29 residues pruned to eliminate duplicates Z: 8 3.426 1.683 0.094 0.331 0.714 0.429 CB 1.185 4 residues pruned to eliminate duplicates Z: 13 10.648 1.839 0.718 0.387 0.833 0.500 CB 1.316 6 residues pruned to eliminate duplicates Z: 7 9.652 1.858 0.222 0.740 1.000 0.667 CB 1.400 Z: 9 14.978 2.016 0.620 0.613 0.875 0.375 CA 1.664 9 residues pruned to eliminate duplicates Z: 9 6.553 1.857 0.141 0.406 1.000 0.625 CB 1.208 9 residues pruned to eliminate duplicates Z: 19 27.761 1.937 0.671 0.891 1.000 0.722 CB 1.453 19 residues pruned to eliminate duplicates Z: 8 2.792 1.553 0.119 0.313 0.714 0.571 CB 1.046 Z: 17 7.988 1.842 0.244 0.376 0.812 0.500 CB 1.224 17 residues pruned to eliminate duplicates 9 1.502 1.504 0.617 0.284 0.375 0.375 CB 0.742 ? Z: 17 23.707 1.888 0.768 0.874 1.000 0.688 CB 1.293 17 residues pruned to eliminate duplicates Z: 10 19.121 1.812 1.005 0.835 0.889 0.667 O 1.479 10 residues pruned to eliminate duplicates Z: 10 6.181 1.712 0.473 0.395 0.667 0.444 CB 1.370 10 residues pruned to eliminate duplicates Z: 15 11.948 1.884 0.619 0.472 0.857 0.643 CB 1.257 24 residues pruned to eliminate duplicates Z: 15 6.642 1.793 0.284 0.332 0.786 0.286 CB 1.179 15 residues pruned to eliminate duplicates Z: 15 10.937 1.934 0.576 0.466 0.786 0.643 CB 1.263 19 residues pruned to eliminate duplicates Z: 11 7.849 1.851 0.462 0.416 0.900 0.600 CB 1.113 10 residues pruned to eliminate duplicates Z: 45 28.463 1.939 0.671 0.610 0.932 0.682 CB 1.281 45 residues pruned to eliminate duplicates Z: 14 9.075 1.747 0.491 0.774 0.846 0.462 CB 0.896 14 residues pruned to eliminate duplicates Z: 8 17.232 1.963 0.984 0.830 1.000 0.857 CB 1.258 Z: 9 6.448 1.643 0.591 0.819 1.000 0.875 CB 0.661 9 residues pruned to eliminate duplicates Z: 12 3.937 1.563 0.265 0.323 0.727 0.455 CB 1.003 12 residues pruned to eliminate duplicates Z: 6 2.934 1.302 0.486 0.559 0.800 0.400 N 0.800 8 1.375 1.191 0.366 0.212 0.571 0.429 O 0.785 ? Z: 15 11.686 1.632 0.456 0.521 0.929 0.714 CB 1.387 13 residues pruned to eliminate duplicates Z: 7 5.136 1.465 0.690 0.398 1.000 0.667 CB 0.943 Z: 15 21.546 1.933 0.720 0.830 0.929 0.786 CB 1.403 15 residues pruned to eliminate duplicates Z: 17 12.310 1.818 0.475 0.437 0.875 0.500 CB 1.401 21 residues pruned to eliminate duplicates Z: 6 4.770 1.680 0.236 0.685 0.800 0.800 CB 1.084 5 residues pruned to eliminate duplicates Z: 14 7.433 1.611 0.597 0.382 0.846 0.538 CB 1.074 14 residues pruned to eliminate duplicates Z: 8 3.491 1.403 0.851 0.473 0.714 0.429 CB 0.731 Z: 8 3.508 1.908 -0.235 0.522 0.857 0.571 CB 1.037 8 residues pruned to eliminate duplicates Z: 11 8.419 1.728 0.377 0.856 1.000 0.900 CB 0.825 11 residues pruned to eliminate duplicates 7 1.521 1.353 0.469 0.874 1.000 0.833 CB 0.228 ? Z: 6 3.515 1.454 0.150 0.565 0.800 0.600 O 1.103 Z: 16 10.866 1.648 0.677 0.497 0.800 0.400 CB 1.273 16 residues pruned to eliminate duplicates Z: 13 6.479 1.693 0.189 0.614 0.833 0.583 CB 1.001 13 residues pruned to eliminate duplicates Z: 9 5.050 1.769 0.175 0.222 0.875 0.625 CB 1.360 Z: 8 4.784 1.303 0.305 0.675 0.857 0.571 C 1.056 Z: 15 10.496 1.794 0.405 0.403 0.857 0.500 CB 1.437 15 residues pruned to eliminate duplicates Z: 13 7.241 1.893 0.379 0.243 0.833 0.167 CB 1.293 13 residues pruned to eliminate duplicates Z: 9 7.792 1.729 0.224 0.883 1.000 1.000 CB 0.941 9 residues pruned to eliminate duplicates Z: 8 6.479 1.796 0.936 0.579 1.000 0.571 CB 0.653 8 residues pruned to eliminate duplicates Z: 15 13.173 1.817 0.771 0.499 0.929 0.571 CB 1.179 15 residues pruned to eliminate duplicates Z: 16 15.070 1.876 0.692 0.444 1.000 0.400 CB 1.299 16 residues pruned to eliminate duplicates 6 1.204 1.493 0.206 0.297 0.800 0.400 CB 0.469 ? Z: 9 9.054 1.762 0.414 0.774 1.000 0.625 CB 1.008 Z: 20 15.307 1.950 0.794 0.402 0.842 0.474 CB 1.322 20 residues pruned to eliminate duplicates Z: 9 3.443 1.445 0.194 0.311 0.750 0.750 CA 1.161 8 residues pruned to eliminate duplicates Z: 7 5.241 1.507 0.873 0.855 0.667 0.500 CB 0.839 Z: 8 4.350 1.512 0.638 0.329 0.857 0.429 CB 0.934 Z: 6 9.798 1.634 1.038 0.854 0.800 0.800 CA 1.215 6 residues pruned to eliminate duplicates Z: 16 11.789 1.811 0.689 0.472 1.000 0.467 CB 1.024 16 residues pruned to eliminate duplicates Z: 14 16.088 1.823 0.587 0.896 1.000 0.692 CB 1.104 14 residues pruned to eliminate duplicates Z: 12 9.651 1.732 0.612 0.857 1.000 0.909 CB 0.769 12 residues pruned to eliminate duplicates Z: 7 2.091 1.397 0.687 0.234 0.500 0.333 N 0.987 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.656 1.496 0.442 0.770 0.833 0.833 N 1.012 7 residues pruned to eliminate duplicates Z: 7 8.163 1.708 0.477 0.619 0.833 0.500 CA 1.416 7 residues pruned to eliminate duplicates Z: 6 5.295 1.674 0.642 0.560 0.600 0.400 N 1.355 Z: 7 6.029 1.597 0.541 0.642 0.667 0.500 CA 1.313 13 residues pruned to eliminate duplicates Z: 14 8.089 1.799 0.687 0.304 0.692 0.462 CB 1.329 14 residues pruned to eliminate duplicates Z: 6 9.287 1.854 0.625 0.651 0.800 0.600 CB 1.497 6 residues pruned to eliminate duplicates Z: 12 9.752 1.986 0.694 0.308 0.818 0.455 CB 1.322 12 residues pruned to eliminate duplicates Z: 23 9.687 1.706 0.537 0.364 0.818 0.409 CB 1.115 32 residues pruned to eliminate duplicates Z: 14 9.945 1.945 0.474 0.416 0.846 0.538 CB 1.241 14 residues pruned to eliminate duplicates Z: 16 11.349 1.898 0.458 0.438 0.867 0.533 CB 1.303 15 residues pruned to eliminate duplicates Z: 18 33.964 1.996 0.813 0.918 1.000 0.824 CB 1.605 18 residues pruned to eliminate duplicates Z: 29 22.726 2.014 0.587 0.516 0.929 0.500 CB 1.424 29 residues pruned to eliminate duplicates Z: 13 11.025 1.789 0.961 0.589 0.750 0.333 N 1.111 13 residues pruned to eliminate duplicates Z: 32 27.109 2.013 0.628 0.622 0.903 0.613 CB 1.466 32 residues pruned to eliminate duplicates Z: 32 32.329 2.065 0.778 0.666 0.935 0.742 CB 1.450 32 residues pruned to eliminate duplicates Z: 39 31.564 1.924 0.774 0.670 0.947 0.658 CB 1.354 39 residues pruned to eliminate duplicates Z: 38 24.677 1.881 0.630 0.569 0.973 0.676 CB 1.272 38 residues pruned to eliminate duplicates Z: 32 30.311 2.023 0.711 0.650 1.000 0.613 CB 1.368 32 residues pruned to eliminate duplicates Z: 28 21.388 1.968 0.581 0.545 0.963 0.593 CB 1.315 28 residues pruned to eliminate duplicates Z: 32 21.260 2.011 0.519 0.461 0.871 0.516 CB 1.494 32 residues pruned to eliminate duplicates Z: 31 27.221 2.048 0.708 0.619 0.867 0.367 CB 1.465 31 residues pruned to eliminate duplicates Z: 27 27.726 2.075 0.704 0.637 0.962 0.692 CB 1.407 27 residues pruned to eliminate duplicates Z: 32 24.080 1.996 0.588 0.654 0.871 0.581 CB 1.357 32 residues pruned to eliminate duplicates Z: 32 27.984 2.057 0.559 0.671 0.968 0.645 CB 1.383 32 residues pruned to eliminate duplicates Z: 23 15.662 2.042 0.612 0.362 0.955 0.682 CB 1.232 23 residues pruned to eliminate duplicates Z: 31 30.798 2.036 0.786 0.660 0.933 0.667 CB 1.429 31 residues pruned to eliminate duplicates Z: 31 25.616 2.036 0.660 0.648 0.833 0.467 CB 1.447 31 residues pruned to eliminate duplicates Z: 26 29.219 2.089 0.823 0.634 0.920 0.680 CB 1.470 26 residues pruned to eliminate duplicates Z: 14 13.713 1.936 0.620 0.400 1.000 0.692 CA 1.347 14 residues pruned to eliminate duplicates Z: 32 28.583 2.046 0.708 0.648 0.935 0.645 CB 1.368 32 residues pruned to eliminate duplicates Z: 41 27.472 1.910 0.737 0.683 0.925 0.575 CB 1.197 41 residues pruned to eliminate duplicates Z: 40 25.855 1.925 0.685 0.665 0.897 0.641 CB 1.221 40 residues pruned to eliminate duplicates Z: 25 28.943 2.080 0.671 0.609 1.000 0.792 CB 1.532 25 residues pruned to eliminate duplicates Z: 15 13.143 1.918 0.563 0.346 0.929 0.500 CB 1.491 15 residues pruned to eliminate duplicates Z: 32 27.268 2.024 0.735 0.637 0.903 0.516 CB 1.358 32 residues pruned to eliminate duplicates Z: 26 27.747 2.108 0.720 0.613 0.920 0.560 CB 1.495 26 residues pruned to eliminate duplicates Z: 27 24.880 2.099 0.689 0.593 0.885 0.577 CB 1.423 27 residues pruned to eliminate duplicates Z: 32 26.128 2.029 0.657 0.642 0.935 0.516 CB 1.306 32 residues pruned to eliminate duplicates Z: 26 28.812 2.085 0.703 0.627 0.960 0.720 CB 1.500 26 residues pruned to eliminate duplicates Z: 10 9.547 1.861 0.529 0.505 0.889 0.556 CB 1.252 10 residues pruned to eliminate duplicates Z: 9 13.798 1.963 0.979 0.468 1.000 0.375 CB 1.297 9 residues pruned to eliminate duplicates Z: 11 18.168 1.965 0.951 0.640 1.000 0.600 CB 1.315 11 residues pruned to eliminate duplicates Z: 10 6.397 1.871 0.603 0.456 0.778 0.556 CB 0.957 9 residues pruned to eliminate duplicates Z: 7 6.942 1.886 0.709 0.419 0.833 0.500 CB 1.149 8 residues pruned to eliminate duplicates Z: 7 3.520 1.804 0.578 0.358 0.667 0.500 CB 0.883 7 residues pruned to eliminate duplicates Z: 7 2.431 1.057 0.994 0.347 0.833 0.500 CA 0.667 7 residues pruned to eliminate duplicates Z: 20 10.069 1.721 0.577 0.382 0.789 0.421 CB 1.222 20 residues pruned to eliminate duplicates Z: 15 17.009 1.926 0.579 0.505 1.000 0.357 N 1.488 15 residues pruned to eliminate duplicates Z: 6 3.107 1.489 0.542 0.296 0.800 0.600 N 0.951 6 residues pruned to eliminate duplicates Z: 13 13.366 1.914 0.835 0.484 0.833 0.667 CB 1.339 13 residues pruned to eliminate duplicates Z: 13 13.810 1.906 0.690 0.453 0.917 0.667 CB 1.416 13 residues pruned to eliminate duplicates Z: 6 3.981 1.310 1.185 0.374 0.800 0.400 CB 0.889 6 residues pruned to eliminate duplicates Z: 12 9.942 1.934 0.808 0.468 0.727 0.455 CB 1.218 12 residues pruned to eliminate duplicates Z: 10 14.494 1.971 0.618 0.549 1.000 0.556 CB 1.444 10 residues pruned to eliminate duplicates Z: 10 15.772 1.949 0.707 0.599 1.000 0.667 CA 1.439 16 residues pruned to eliminate duplicates Z: 14 15.569 1.814 0.570 0.910 0.923 0.846 CB 1.164 14 residues pruned to eliminate duplicates Z: 25 12.894 1.752 0.385 0.537 0.917 0.583 CB 1.141 23 residues pruned to eliminate duplicates Z: 15 13.734 1.738 0.383 0.880 1.000 0.643 CB 1.107 15 residues pruned to eliminate duplicates Z: 17 11.677 1.751 0.383 0.734 0.938 0.812 CB 1.042 17 residues pruned to eliminate duplicates Z: 14 12.653 1.793 0.562 0.809 1.000 0.769 CB 0.957 14 residues pruned to eliminate duplicates Z: 14 16.326 1.867 0.757 0.810 0.923 0.615 CB 1.142 14 residues pruned to eliminate duplicates Z: 13 20.697 1.929 0.782 0.888 1.000 0.667 CB 1.253 13 residues pruned to eliminate duplicates Z: 15 15.460 1.880 0.738 0.785 0.929 0.714 CB 1.060 15 residues pruned to eliminate duplicates Z: 14 16.012 1.918 0.688 0.829 0.923 0.846 CB 1.118 14 residues pruned to eliminate duplicates Z: 15 13.460 1.844 0.625 0.793 0.857 0.429 CB 1.083 15 residues pruned to eliminate duplicates Z: 12 23.944 2.002 0.848 0.909 1.000 0.818 CB 1.385 13 residues pruned to eliminate duplicates Z: 14 15.479 1.850 0.538 0.872 1.000 0.615 CB 1.099 13 residues pruned to eliminate duplicates Z: 13 18.517 1.935 0.501 0.928 1.000 0.917 CB 1.289 13 residues pruned to eliminate duplicates Z: 9 7.916 1.733 0.700 0.574 0.750 0.375 N 1.180 9 residues pruned to eliminate duplicates Z: 13 7.913 1.917 0.538 0.387 0.750 0.417 CB 1.165 12 residues pruned to eliminate duplicates Z: 7 2.206 1.289 -0.003 0.432 1.000 0.500 CB 0.752 7 residues pruned to eliminate duplicates Z: 16 10.453 1.892 0.469 0.419 0.800 0.333 CB 1.321 16 residues pruned to eliminate duplicates Z: 14 5.434 1.865 0.278 0.279 0.769 0.385 CB 1.055 14 residues pruned to eliminate duplicates Z: 8 8.321 1.966 0.203 0.412 1.000 0.429 CB 1.457 9 residues pruned to eliminate duplicates Z: 6 7.977 1.398 0.915 0.789 0.800 0.400 N 1.292 Z: 8 7.619 1.589 0.518 0.505 1.000 0.571 CB 1.187 5 residues pruned to eliminate duplicates Z: 7 7.881 1.627 0.846 0.525 1.000 0.500 CB 1.045 8 residues pruned to eliminate duplicates Z: 13 9.332 1.718 0.476 0.734 0.833 0.667 CB 1.033 12 residues pruned to eliminate duplicates Z: 13 10.645 1.696 0.519 0.697 0.917 0.583 CB 1.088 13 residues pruned to eliminate duplicates Z: 20 10.244 1.641 0.331 0.611 0.895 0.474 CB 1.083 20 residues pruned to eliminate duplicates Z: 14 10.141 1.754 0.557 0.459 0.923 0.538 CB 1.164 14 residues pruned to eliminate duplicates Z: 21 10.410 1.724 0.249 0.487 0.950 0.550 CB 1.154 21 residues pruned to eliminate duplicates Z: 17 10.841 1.681 0.487 0.577 0.875 0.688 CB 1.151 17 residues pruned to eliminate duplicates Z: 13 9.850 1.790 0.315 0.483 1.000 0.500 CB 1.229 13 residues pruned to eliminate duplicates Z: 23 8.733 1.669 0.380 0.412 0.773 0.318 CB 1.147 23 residues pruned to eliminate duplicates Z: 16 20.755 1.930 0.727 0.814 0.933 0.667 CB 1.311 16 residues pruned to eliminate duplicates Z: 16 19.724 1.870 0.804 0.814 0.867 0.733 CB 1.325 16 residues pruned to eliminate duplicates Z: 16 19.639 1.898 1.022 0.681 0.867 0.733 CB 1.291 16 residues pruned to eliminate duplicates Z: 14 24.604 2.079 0.759 0.861 0.923 0.769 CB 1.485 14 residues pruned to eliminate duplicates Z: 16 25.482 1.911 0.863 0.846 0.933 0.733 CB 1.471 16 residues pruned to eliminate duplicates Z: 15 25.697 2.001 0.814 0.835 1.000 0.643 CB 1.417 15 residues pruned to eliminate duplicates Z: 16 28.912 1.978 0.886 0.895 1.000 0.667 CB 1.435 16 residues pruned to eliminate duplicates Z: 17 27.307 1.914 0.815 0.913 1.000 0.875 CB 1.391 17 residues pruned to eliminate duplicates Z: 16 17.999 1.880 0.747 0.760 0.867 0.667 CB 1.295 16 residues pruned to eliminate duplicates Z: 16 18.651 1.846 0.938 0.727 0.933 0.733 CB 1.176 16 residues pruned to eliminate duplicates Z: 15 30.083 2.050 0.767 0.911 1.000 0.857 CB 1.573 15 residues pruned to eliminate duplicates Z: 15 28.727 2.033 0.868 0.919 1.000 0.786 CB 1.425 15 residues pruned to eliminate duplicates Z: 15 27.569 2.041 0.836 0.901 0.929 0.857 CB 1.511 15 residues pruned to eliminate duplicates Z: 11 10.194 1.791 0.759 0.601 0.800 0.600 CB 1.163 9 residues pruned to eliminate duplicates Z: 7 4.230 1.482 0.380 0.369 0.833 0.333 N 1.166 7 residues pruned to eliminate duplicates Z: 21 15.253 1.979 0.590 0.377 0.850 0.450 CB 1.454 21 residues pruned to eliminate duplicates Z: 23 16.064 1.900 0.600 0.435 0.955 0.455 CB 1.262 24 residues pruned to eliminate duplicates Z: 6 5.976 1.640 1.387 0.279 0.800 0.200 N 1.096 6 residues pruned to eliminate duplicates Z: 13 7.412 1.875 0.697 0.418 0.833 0.583 CB 0.879 13 residues pruned to eliminate duplicates Z: 7 7.079 1.634 0.434 0.488 1.000 0.833 CB 1.249 7 residues pruned to eliminate duplicates Z: 36 23.155 1.958 0.476 0.636 0.943 0.800 CB 1.264 36 residues pruned to eliminate duplicates Z: 10 5.943 1.503 0.308 0.526 1.000 0.667 CB 0.983 10 residues pruned to eliminate duplicates Z: 6 6.992 1.417 0.477 0.752 1.000 1.000 CB 1.193 6 residues pruned to eliminate duplicates Z: 24 10.253 1.722 0.478 0.577 0.739 0.609 CB 1.055 25 residues pruned to eliminate duplicates Z: 14 10.811 1.591 0.638 0.770 0.923 0.692 CB 0.981 22 residues pruned to eliminate duplicates Z: 7 8.058 1.755 0.515 0.536 0.833 0.833 CB 1.433 7 residues pruned to eliminate duplicates Z: 20 10.610 1.829 0.333 0.592 0.842 0.579 CB 1.086 20 residues pruned to eliminate duplicates Z: 20 8.899 1.823 0.316 0.476 0.789 0.474 CB 1.104 20 residues pruned to eliminate duplicates Z: 17 9.068 1.902 0.282 0.519 0.750 0.750 CB 1.217 17 residues pruned to eliminate duplicates Z: 13 8.576 1.875 0.340 0.556 0.833 0.500 CB 1.120 13 residues pruned to eliminate duplicates Z: 22 9.861 1.794 0.346 0.518 0.762 0.429 CB 1.149 22 residues pruned to eliminate duplicates Z: 14 7.322 1.825 0.189 0.596 0.769 0.615 CB 1.110 14 residues pruned to eliminate duplicates Z: 9 9.790 1.739 0.628 0.720 0.875 0.625 CB 1.146 10 residues pruned to eliminate duplicates Z: 6 3.889 1.615 0.879 0.277 0.600 0.400 CB 1.230 201 residues left after pruning, divided into chains as follows: A: 41 B: 10 C: 18 D: 17 E: 38 F: 13 G: 39 H: 25 CC for partial structure against native data = 31.37 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.621, Connect. = 0.757 for dens.mod. cycle 1 = 0.300, Contrast = 0.709, Connect. = 0.774 for dens.mod. cycle 2 = 0.300, Contrast = 0.825, Connect. = 0.795 for dens.mod. cycle 3 = 0.300, Contrast = 0.838, Connect. = 0.797 for dens.mod. cycle 4 = 0.300, Contrast = 0.847, Connect. = 0.798 for dens.mod. cycle 5 = 0.300, Contrast = 0.850, Connect. = 0.799 for dens.mod. cycle 6 = 0.300, Contrast = 0.852, Connect. = 0.799 for dens.mod. cycle 7 = 0.300, Contrast = 0.852, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 0.852, Connect. = 0.801 for dens.mod. cycle 9 = 0.300, Contrast = 0.851, Connect. = 0.801 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1107 peaks > 0.5 sigma used to seed fragment search Space for about 433 unique residues taking solvent into account 238 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 12.307 1.918 0.360 0.505 0.889 0.556 CB 1.245 B: 26 18.786 1.921 0.480 0.654 0.880 0.680 CB 1.302 19 residues pruned to eliminate duplicates C: 20 13.782 1.952 0.527 0.459 0.842 0.579 CB 1.313 D: 40 36.802 2.070 0.725 0.688 0.949 0.513 CB 1.464 E: 19 30.229 1.984 0.831 0.897 0.889 0.611 CB 1.580 19 residues pruned to eliminate duplicates F: 24 16.148 1.831 0.630 0.547 0.826 0.609 CB 1.304 24 residues pruned to eliminate duplicates G: 13 25.163 1.968 1.033 0.804 0.917 0.750 CB 1.519 H: 9 8.193 1.944 0.368 0.625 0.875 0.750 CB 1.106 I: 17 21.386 1.846 0.535 0.919 1.000 0.938 CB 1.330 15 residues pruned to eliminate duplicates J: 16 21.348 1.903 0.567 0.882 1.000 0.800 CB 1.337 16 residues pruned to eliminate duplicates K: 39 34.778 2.029 0.716 0.695 0.947 0.632 CB 1.432 39 residues pruned to eliminate duplicates L: 16 27.081 1.930 0.690 0.909 1.000 0.867 CB 1.522 14 residues pruned to eliminate duplicates M: 20 24.276 1.981 0.634 0.836 0.842 0.579 CB 1.529 20 residues pruned to eliminate duplicates N: 26 14.830 1.850 0.549 0.534 0.840 0.560 CB 1.191 26 residues pruned to eliminate duplicates O: 9 13.476 1.734 0.906 0.630 0.875 0.875 N 1.459 P: 18 21.576 1.882 0.821 0.890 1.000 0.765 CB 1.099 Q: 19 28.203 1.974 0.529 0.889 0.944 0.944 CB 1.679 19 residues pruned to eliminate duplicates R: 17 34.202 2.093 0.744 0.949 1.000 0.500 CB 1.616 17 residues pruned to eliminate duplicates S: 14 15.723 1.844 0.857 0.478 0.846 0.692 O 1.540 T: 19 16.446 1.826 0.497 0.890 1.000 0.944 CB 1.020 19 residues pruned to eliminate duplicates U: 18 21.437 1.912 0.711 0.888 1.000 0.941 CB 1.145 18 residues pruned to eliminate duplicates V: 7 3.213 1.845 -0.048 0.506 1.000 0.667 CB 0.742 W: 19 12.142 1.932 0.239 0.616 0.889 0.611 CB 1.205 19 residues pruned to eliminate duplicates X: 12 22.490 1.898 0.867 0.781 0.909 0.727 CB 1.644 12 residues pruned to eliminate duplicates Y: 19 32.697 1.962 0.828 0.889 1.000 0.611 CB 1.547 19 residues pruned to eliminate duplicates Z: 19 15.734 1.821 0.617 0.833 0.944 0.667 CB 1.001 19 residues pruned to eliminate duplicates Z: 10 12.116 1.771 0.800 0.883 1.000 0.778 CB 0.916 10 residues pruned to eliminate duplicates Z: 18 32.515 1.993 0.775 0.881 1.000 0.647 CB 1.615 18 residues pruned to eliminate duplicates Z: 10 7.759 1.985 0.499 0.408 0.667 0.333 CB 1.436 Z: 17 27.909 2.084 0.532 0.937 1.000 1.000 CB 1.521 17 residues pruned to eliminate duplicates Z: 15 32.154 1.971 0.943 0.916 1.000 0.857 CB 1.584 17 residues pruned to eliminate duplicates Z: 18 28.840 2.068 0.551 0.890 1.000 0.824 CB 1.569 18 residues pruned to eliminate duplicates Z: 15 27.281 1.999 0.730 0.917 1.000 0.857 CB 1.489 15 residues pruned to eliminate duplicates Z: 10 9.158 1.738 0.544 0.901 0.889 0.778 CB 0.914 10 residues pruned to eliminate duplicates Z: 37 20.332 1.752 0.833 0.580 0.917 0.583 CB 1.066 31 residues pruned to eliminate duplicates Z: 7 10.101 1.891 0.417 0.682 1.000 0.833 CB 1.303 7 residues pruned to eliminate duplicates Z: 14 17.010 1.825 0.643 0.858 1.000 0.923 CB 1.158 Z: 11 8.877 1.918 0.540 0.376 0.900 0.700 CB 1.205 Z: 24 12.924 1.790 0.526 0.498 0.826 0.565 CB 1.197 15 residues pruned to eliminate duplicates Z: 23 11.666 1.784 0.683 0.455 0.773 0.545 CB 1.123 23 residues pruned to eliminate duplicates Z: 18 8.337 1.643 0.516 0.322 0.882 0.412 CB 1.119 18 residues pruned to eliminate duplicates Z: 16 26.475 1.967 0.738 0.906 1.000 0.800 CB 1.421 16 residues pruned to eliminate duplicates Z: 19 17.463 1.845 0.564 0.867 0.944 0.778 CB 1.105 19 residues pruned to eliminate duplicates Z: 10 7.003 1.500 0.549 0.797 0.889 0.778 CB 0.871 Z: 19 9.420 1.768 0.596 0.326 0.722 0.500 CB 1.319 15 residues pruned to eliminate duplicates Z: 16 27.330 1.906 1.006 0.913 0.933 0.800 CB 1.400 16 residues pruned to eliminate duplicates Z: 18 18.941 1.929 0.608 0.893 1.000 0.824 CB 1.063 18 residues pruned to eliminate duplicates Z: 16 26.563 1.912 0.885 0.857 0.933 0.800 CB 1.502 15 residues pruned to eliminate duplicates Z: 28 18.434 1.894 0.584 0.610 0.889 0.630 CB 1.198 28 residues pruned to eliminate duplicates Z: 13 9.376 1.729 0.320 0.513 0.917 0.500 CB 1.277 13 residues pruned to eliminate duplicates Z: 18 32.567 2.122 0.551 0.928 1.000 0.882 CB 1.680 18 residues pruned to eliminate duplicates Z: 12 6.540 1.704 0.426 0.315 0.727 0.455 CB 1.369 12 residues pruned to eliminate duplicates Z: 18 19.226 1.907 0.590 0.879 0.941 0.824 CB 1.186 18 residues pruned to eliminate duplicates Z: 19 18.319 1.853 0.507 0.859 1.000 0.778 CB 1.138 19 residues pruned to eliminate duplicates Z: 19 28.218 1.941 0.654 0.862 1.000 0.778 CB 1.521 19 residues pruned to eliminate duplicates Z: 15 28.575 1.989 0.719 0.890 1.000 0.857 CB 1.607 15 residues pruned to eliminate duplicates Z: 30 20.029 1.920 0.649 0.447 0.897 0.414 CB 1.384 20 residues pruned to eliminate duplicates Z: 13 7.782 1.857 0.211 0.448 0.833 0.333 CB 1.264 13 residues pruned to eliminate duplicates Z: 37 37.060 2.085 0.748 0.712 1.000 0.639 CB 1.398 40 residues pruned to eliminate duplicates Z: 12 10.092 1.834 0.491 0.395 0.909 0.727 CB 1.369 12 residues pruned to eliminate duplicates Z: 18 14.991 1.849 0.644 0.877 0.941 0.765 CB 0.923 18 residues pruned to eliminate duplicates Z: 24 14.023 1.875 0.487 0.430 0.870 0.478 CB 1.297 24 residues pruned to eliminate duplicates Z: 13 11.495 1.807 0.536 0.519 0.833 0.667 CB 1.408 12 residues pruned to eliminate duplicates Z: 13 13.538 1.818 0.324 0.922 1.000 1.000 CB 1.142 13 residues pruned to eliminate duplicates Z: 39 34.855 2.000 0.779 0.650 0.947 0.579 CB 1.459 37 residues pruned to eliminate duplicates Z: 17 18.283 1.939 0.580 0.595 1.000 0.625 CB 1.362 17 residues pruned to eliminate duplicates Z: 40 19.323 1.915 0.516 0.418 0.897 0.462 CB 1.293 40 residues pruned to eliminate duplicates Z: 39 38.340 2.044 0.798 0.697 0.974 0.711 CB 1.452 39 residues pruned to eliminate duplicates Z: 10 6.491 1.680 0.577 0.873 0.667 0.556 CB 0.892 10 residues pruned to eliminate duplicates Z: 16 8.413 1.878 0.847 0.382 0.733 0.333 CB 0.967 16 residues pruned to eliminate duplicates Z: 13 11.087 1.745 0.625 0.511 0.917 0.417 CB 1.218 13 residues pruned to eliminate duplicates Z: 19 19.081 1.828 0.699 0.911 0.944 0.833 CB 1.087 19 residues pruned to eliminate duplicates Z: 10 8.723 1.719 0.474 0.604 0.778 0.667 CB 1.336 10 residues pruned to eliminate duplicates Z: 10 10.076 1.732 0.554 0.850 0.889 0.667 CB 1.040 10 residues pruned to eliminate duplicates 7 1.821 1.545 0.154 0.240 0.667 0.333 CA 0.845 ? Z: 6 9.321 1.811 0.459 0.740 1.000 0.800 CB 1.272 Z: 18 13.214 1.891 0.401 0.540 1.000 0.529 CB 1.163 18 residues pruned to eliminate duplicates Z: 35 16.363 1.795 0.471 0.617 0.882 0.618 CB 1.079 29 residues pruned to eliminate duplicates Z: 12 12.052 1.651 0.650 0.787 1.000 0.727 CB 1.037 12 residues pruned to eliminate duplicates Z: 10 11.889 1.818 0.826 0.904 1.000 0.333 CB 0.850 10 residues pruned to eliminate duplicates Z: 10 12.787 1.810 0.630 0.923 1.000 1.000 CB 1.015 10 residues pruned to eliminate duplicates Z: 29 18.456 1.910 0.621 0.434 0.893 0.607 CB 1.350 29 residues pruned to eliminate duplicates Z: 11 8.146 1.743 0.667 0.863 1.000 0.800 CB 0.650 Z: 9 11.263 1.883 0.907 0.618 0.875 0.750 CB 1.134 Z: 8 10.171 1.697 0.549 0.824 0.857 0.714 CB 1.288 10 residues pruned to eliminate duplicates Z: 13 9.826 1.995 0.442 0.487 0.833 0.500 CB 1.199 13 residues pruned to eliminate duplicates 6 1.713 1.419 0.265 0.606 0.400 0.400 CB 0.964 ? Z: 6 7.034 1.825 0.195 0.540 1.000 0.400 CA 1.387 6 residues pruned to eliminate duplicates Z: 10 11.706 1.931 0.502 0.570 0.889 0.667 N 1.414 10 residues pruned to eliminate duplicates Z: 12 9.898 1.890 0.178 0.682 0.909 0.727 CB 1.248 12 residues pruned to eliminate duplicates Z: 17 6.373 1.826 0.114 0.337 0.812 0.438 CB 1.152 17 residues pruned to eliminate duplicates Z: 7 2.098 1.543 0.243 0.206 0.833 0.500 CB 0.759 Z: 13 5.186 1.537 0.048 0.432 0.917 0.583 CB 1.087 13 residues pruned to eliminate duplicates Z: 14 16.276 1.847 0.587 0.904 1.000 1.000 CB 1.097 14 residues pruned to eliminate duplicates Z: 21 10.431 1.882 0.453 0.280 0.850 0.450 CB 1.286 21 residues pruned to eliminate duplicates Z: 7 3.345 1.586 0.499 0.227 0.667 0.667 CA 1.186 Z: 15 15.569 1.719 0.832 0.901 1.000 0.857 CB 0.943 15 residues pruned to eliminate duplicates Z: 13 10.254 1.602 0.583 0.692 0.917 0.417 CB 1.069 13 residues pruned to eliminate duplicates Z: 29 25.415 2.080 0.557 0.599 0.964 0.679 CB 1.399 29 residues pruned to eliminate duplicates Z: 11 3.363 1.565 0.560 0.688 0.700 0.600 CB 0.524 11 residues pruned to eliminate duplicates Z: 8 7.057 1.299 1.020 0.792 0.857 0.429 N 0.918 7 residues pruned to eliminate duplicates Z: 15 10.999 1.730 0.624 0.727 0.929 0.571 CB 0.919 14 residues pruned to eliminate duplicates Z: 11 8.187 1.890 0.309 0.443 0.900 0.600 CB 1.234 11 residues pruned to eliminate duplicates Z: 9 4.591 1.747 -0.180 0.880 1.000 0.875 CB 0.821 9 residues pruned to eliminate duplicates Z: 12 14.136 1.905 0.857 0.894 0.909 0.909 CB 0.950 12 residues pruned to eliminate duplicates Z: 13 10.252 1.891 0.620 0.421 0.833 0.500 CA 1.260 13 residues pruned to eliminate duplicates Z: 19 20.490 1.813 0.858 0.892 1.000 0.944 CB 1.030 19 residues pruned to eliminate duplicates Z: 10 7.092 1.803 0.566 0.893 1.000 1.000 CB 0.601 10 residues pruned to eliminate duplicates Z: 7 5.010 1.685 0.210 0.524 0.833 0.500 N 1.175 Z: 10 3.499 1.566 0.096 0.356 0.778 0.667 N 1.020 Z: 7 5.646 1.860 0.158 0.527 1.000 0.667 CB 1.042 7 residues pruned to eliminate duplicates Z: 24 12.255 1.835 0.273 0.472 0.870 0.522 CB 1.293 24 residues pruned to eliminate duplicates Z: 7 4.581 1.548 0.148 0.803 0.833 0.833 O 0.969 11 residues pruned to eliminate duplicates Z: 8 6.553 1.892 0.002 0.476 1.000 0.571 CA 1.339 8 residues pruned to eliminate duplicates Z: 11 7.176 1.801 0.336 0.389 0.900 0.400 CB 1.178 Z: 15 11.662 1.722 0.606 0.861 1.000 0.857 CB 0.828 14 residues pruned to eliminate duplicates Z: 27 15.605 1.756 0.809 0.500 0.808 0.500 CB 1.193 27 residues pruned to eliminate duplicates Z: 11 10.407 1.688 0.721 0.746 0.900 0.400 CB 1.010 11 residues pruned to eliminate duplicates Z: 15 7.477 1.720 0.652 0.535 0.571 0.286 CB 1.189 15 residues pruned to eliminate duplicates Z: 33 34.347 2.090 0.635 0.672 0.969 0.562 CB 1.565 33 residues pruned to eliminate duplicates Z: 12 12.777 1.928 0.631 0.489 1.000 0.364 CB 1.238 24 residues pruned to eliminate duplicates Z: 7 3.512 1.633 0.374 0.813 1.000 0.833 CB 0.487 7 residues pruned to eliminate duplicates Z: 19 19.686 1.819 0.870 0.888 0.889 0.778 CB 1.105 19 residues pruned to eliminate duplicates Z: 10 5.023 1.348 0.649 0.671 0.778 0.333 CB 0.827 Z: 17 10.696 1.790 0.497 0.538 0.875 0.562 CB 1.099 10 residues pruned to eliminate duplicates Z: 6 5.554 1.875 0.336 0.577 1.000 0.600 CB 0.921 6 residues pruned to eliminate duplicates Z: 16 6.652 1.707 0.301 0.308 0.800 0.400 CB 1.197 16 residues pruned to eliminate duplicates Z: 17 10.499 1.699 0.589 0.428 0.875 0.562 CB 1.198 15 residues pruned to eliminate duplicates Z: 7 6.726 1.397 0.356 0.740 1.000 0.667 CA 1.169 7 residues pruned to eliminate duplicates Z: 11 7.603 1.778 0.507 0.434 0.900 0.700 CB 1.067 11 residues pruned to eliminate duplicates 6 1.174 1.555 0.190 0.296 0.400 0.400 CA 0.891 ? Z: 7 6.879 1.499 0.269 0.858 1.000 1.000 N 1.088 Z: 7 6.876 1.530 0.648 0.633 0.833 0.667 N 1.180 9 residues pruned to eliminate duplicates Z: 9 13.578 1.867 0.543 0.793 1.000 0.875 CA 1.288 9 residues pruned to eliminate duplicates Z: 6 2.674 1.240 0.809 0.329 0.800 0.600 CA 0.804 Z: 10 5.554 1.531 0.477 0.569 1.000 0.444 CB 0.766 10 residues pruned to eliminate duplicates Z: 38 16.363 1.880 0.423 0.413 0.919 0.459 CB 1.198 38 residues pruned to eliminate duplicates Z: 10 3.278 1.500 0.464 0.148 0.667 0.222 CB 1.152 Z: 18 23.413 1.775 0.962 0.841 0.941 0.529 N 1.292 18 residues pruned to eliminate duplicates Z: 6 2.127 1.475 0.477 0.254 0.600 0.400 N 0.966 Using tripeptides from previous cycle as seeds Z: 39 34.286 1.970 0.704 0.700 0.947 0.763 CB 1.457 39 residues pruned to eliminate duplicates Z: 39 34.827 2.012 0.755 0.704 0.921 0.737 CB 1.443 39 residues pruned to eliminate duplicates Z: 17 13.396 1.846 0.454 0.561 1.000 0.625 CB 1.176 17 residues pruned to eliminate duplicates Z: 34 24.276 1.984 0.543 0.655 0.909 0.758 CB 1.314 34 residues pruned to eliminate duplicates Z: 7 6.711 1.649 0.461 0.550 0.833 0.667 CB 1.299 7 residues pruned to eliminate duplicates Z: 20 26.354 2.011 0.553 0.784 0.947 0.789 CB 1.592 20 residues pruned to eliminate duplicates Z: 37 26.286 1.947 0.692 0.577 0.944 0.583 CB 1.308 37 residues pruned to eliminate duplicates Z: 32 39.016 2.114 0.794 0.659 1.000 0.645 CB 1.594 32 residues pruned to eliminate duplicates Z: 13 21.757 1.809 0.898 0.800 0.917 0.333 N 1.535 13 residues pruned to eliminate duplicates Z: 38 34.171 2.065 0.663 0.698 0.946 0.676 CB 1.444 38 residues pruned to eliminate duplicates Z: 21 27.320 1.950 0.660 0.813 0.950 0.650 CB 1.514 21 residues pruned to eliminate duplicates Z: 39 35.126 2.025 0.678 0.707 0.974 0.711 CB 1.426 39 residues pruned to eliminate duplicates Z: 40 32.269 2.034 0.651 0.651 0.897 0.564 CB 1.491 40 residues pruned to eliminate duplicates Z: 41 33.227 2.036 0.718 0.664 0.950 0.550 CB 1.359 41 residues pruned to eliminate duplicates Z: 20 32.523 2.014 0.831 0.863 0.947 0.579 CB 1.567 20 residues pruned to eliminate duplicates Z: 40 33.227 2.033 0.731 0.689 0.923 0.615 CB 1.378 40 residues pruned to eliminate duplicates Z: 40 35.467 2.039 0.704 0.709 0.974 0.615 CB 1.388 40 residues pruned to eliminate duplicates Z: 39 37.636 2.062 0.840 0.710 0.974 0.658 CB 1.365 39 residues pruned to eliminate duplicates Z: 36 38.117 2.079 0.836 0.725 0.943 0.600 CB 1.461 36 residues pruned to eliminate duplicates Z: 39 39.698 2.029 0.831 0.714 1.000 0.658 CB 1.429 39 residues pruned to eliminate duplicates Z: 40 38.164 2.021 0.779 0.704 0.974 0.667 CB 1.449 40 residues pruned to eliminate duplicates Z: 40 36.517 2.042 0.792 0.703 0.949 0.744 CB 1.401 39 residues pruned to eliminate duplicates Z: 21 29.348 1.873 0.947 0.813 0.900 0.550 N 1.522 21 residues pruned to eliminate duplicates Z: 33 35.355 2.061 0.847 0.619 0.969 0.531 CB 1.514 33 residues pruned to eliminate duplicates Z: 39 36.624 2.062 0.684 0.697 0.974 0.605 CB 1.469 39 residues pruned to eliminate duplicates Z: 39 35.833 2.016 0.779 0.691 0.947 0.579 CB 1.437 39 residues pruned to eliminate duplicates Z: 41 32.258 2.038 0.638 0.671 0.950 0.550 CB 1.373 41 residues pruned to eliminate duplicates Z: 38 36.352 2.079 0.662 0.696 1.000 0.595 CB 1.446 38 residues pruned to eliminate duplicates Z: 40 35.203 2.040 0.709 0.672 0.974 0.641 CB 1.416 40 residues pruned to eliminate duplicates Z: 40 34.437 2.035 0.711 0.672 0.949 0.590 CB 1.425 40 residues pruned to eliminate duplicates Z: 40 38.307 2.029 0.775 0.716 0.974 0.667 CB 1.437 40 residues pruned to eliminate duplicates Z: 40 37.481 2.073 0.746 0.699 0.974 0.667 CB 1.419 40 residues pruned to eliminate duplicates Z: 32 38.386 2.127 0.756 0.669 1.000 0.742 CB 1.579 32 residues pruned to eliminate duplicates Z: 19 12.303 1.902 0.603 0.401 0.778 0.611 CB 1.358 19 residues pruned to eliminate duplicates Z: 40 36.768 2.052 0.673 0.716 0.974 0.641 CB 1.448 40 residues pruned to eliminate duplicates Z: 41 39.927 2.063 0.759 0.727 0.950 0.725 CB 1.493 40 residues pruned to eliminate duplicates Z: 6 8.163 1.580 1.134 0.414 1.000 0.200 CA 1.184 7 residues pruned to eliminate duplicates Z: 13 17.900 1.853 0.682 0.881 1.000 0.833 CB 1.200 14 residues pruned to eliminate duplicates Z: 14 16.053 1.849 0.900 0.857 1.000 0.846 CB 0.934 14 residues pruned to eliminate duplicates Z: 14 17.376 1.864 0.673 0.886 1.000 0.923 CB 1.114 14 residues pruned to eliminate duplicates Z: 15 13.090 1.719 0.786 0.811 0.929 0.786 CB 0.936 15 residues pruned to eliminate duplicates Z: 14 11.736 1.780 0.476 0.761 0.923 0.692 CB 1.064 14 residues pruned to eliminate duplicates Z: 22 13.391 1.859 0.419 0.516 0.905 0.619 CB 1.205 22 residues pruned to eliminate duplicates Z: 22 14.661 1.857 0.515 0.510 0.905 0.762 CB 1.245 22 residues pruned to eliminate duplicates Z: 21 15.428 1.851 0.521 0.507 0.950 0.700 CB 1.281 22 residues pruned to eliminate duplicates Z: 11 11.829 1.863 0.733 0.766 0.900 0.800 CB 1.017 11 residues pruned to eliminate duplicates Z: 22 15.594 1.871 0.516 0.533 0.952 0.714 CB 1.220 22 residues pruned to eliminate duplicates Z: 7 7.344 1.555 0.420 0.597 1.000 0.500 O 1.239 6 residues pruned to eliminate duplicates Z: 8 9.480 1.613 0.687 0.679 0.857 0.286 N 1.302 7 residues pruned to eliminate duplicates Z: 7 10.987 1.705 0.689 0.778 0.833 0.500 CB 1.462 7 residues pruned to eliminate duplicates Z: 8 9.675 1.662 0.733 0.571 0.857 0.571 CB 1.383 8 residues pruned to eliminate duplicates Z: 7 7.847 1.709 0.683 0.701 0.667 0.000 N 1.390 7 residues pruned to eliminate duplicates Z: 17 11.539 1.857 0.412 0.389 0.875 0.375 CB 1.414 17 residues pruned to eliminate duplicates Z: 17 12.011 1.877 0.468 0.392 0.812 0.438 CB 1.503 17 residues pruned to eliminate duplicates Z: 16 8.042 1.731 0.388 0.332 0.800 0.533 CB 1.298 16 residues pruned to eliminate duplicates Z: 16 6.934 1.830 0.411 0.362 0.667 0.267 CB 1.207 16 residues pruned to eliminate duplicates Z: 9 8.970 1.965 0.468 0.402 0.875 0.500 CB 1.392 9 residues pruned to eliminate duplicates Z: 17 13.393 1.868 0.526 0.450 0.875 0.438 CB 1.413 17 residues pruned to eliminate duplicates Z: 7 6.125 1.753 0.915 0.563 1.000 0.500 CB 0.701 4 residues pruned to eliminate duplicates Z: 12 12.201 1.471 0.876 0.858 0.818 0.727 N 1.200 15 residues pruned to eliminate duplicates Z: 6 6.965 1.643 0.934 0.722 0.600 0.400 CB 1.337 6 residues pruned to eliminate duplicates Z: 11 7.464 1.713 0.559 0.227 0.900 0.300 CB 1.350 10 residues pruned to eliminate duplicates Z: 8 7.984 1.591 0.699 0.565 1.000 0.714 CB 1.048 8 residues pruned to eliminate duplicates Z: 10 3.292 1.604 0.524 0.225 0.778 0.222 CB 0.797 10 residues pruned to eliminate duplicates Z: 44 21.509 1.827 0.565 0.487 0.930 0.628 CB 1.249 43 residues pruned to eliminate duplicates Z: 19 20.408 1.858 0.657 0.867 0.944 0.833 CB 1.210 19 residues pruned to eliminate duplicates Z: 10 11.006 1.852 0.294 0.872 1.000 0.889 CB 1.116 10 residues pruned to eliminate duplicates Z: 43 19.702 1.775 0.642 0.493 0.905 0.476 CB 1.162 43 residues pruned to eliminate duplicates Z: 30 18.397 1.849 0.562 0.586 0.966 0.793 CB 1.128 30 residues pruned to eliminate duplicates Z: 29 13.836 1.837 0.666 0.455 0.857 0.571 CB 1.043 29 residues pruned to eliminate duplicates Z: 29 13.763 1.809 0.634 0.497 0.786 0.679 CB 1.123 29 residues pruned to eliminate duplicates Z: 19 12.037 1.741 0.661 0.607 0.833 0.611 CB 1.063 19 residues pruned to eliminate duplicates Z: 16 10.164 1.864 0.436 0.618 0.933 0.667 CB 0.940 16 residues pruned to eliminate duplicates Z: 47 16.872 1.787 0.660 0.479 0.826 0.565 CB 1.037 69 residues pruned to eliminate duplicates Z: 38 20.723 1.836 0.702 0.480 0.919 0.622 CB 1.211 38 residues pruned to eliminate duplicates Z: 19 18.106 1.826 0.655 0.852 0.944 0.722 CB 1.106 19 residues pruned to eliminate duplicates Z: 38 18.784 1.823 0.674 0.504 0.892 0.514 CB 1.130 37 residues pruned to eliminate duplicates Z: 19 20.190 1.873 0.702 0.850 0.944 0.611 CB 1.171 19 residues pruned to eliminate duplicates Z: 35 20.687 1.899 0.607 0.532 0.941 0.735 CB 1.197 35 residues pruned to eliminate duplicates Z: 34 17.266 1.823 0.614 0.527 0.939 0.667 CB 1.059 34 residues pruned to eliminate duplicates Z: 27 22.411 1.970 0.653 0.625 0.923 0.654 CB 1.300 27 residues pruned to eliminate duplicates Z: 29 20.798 1.920 0.584 0.663 0.893 0.679 CB 1.244 29 residues pruned to eliminate duplicates Z: 21 20.213 1.909 0.743 0.735 0.950 0.700 CB 1.158 21 residues pruned to eliminate duplicates Z: 30 21.098 1.900 0.753 0.650 0.862 0.655 CB 1.187 30 residues pruned to eliminate duplicates Z: 29 21.572 1.904 0.638 0.617 0.929 0.536 CB 1.260 29 residues pruned to eliminate duplicates Z: 35 18.754 1.874 0.637 0.492 0.853 0.588 CB 1.239 36 residues pruned to eliminate duplicates Z: 7 2.200 1.430 0.576 0.165 0.667 0.500 CA 0.898 7 residues pruned to eliminate duplicates Z: 16 8.519 1.552 0.449 0.404 0.800 0.667 N 1.353 16 residues pruned to eliminate duplicates Z: 12 7.876 1.889 0.510 0.316 0.818 0.636 CB 1.247 12 residues pruned to eliminate duplicates Z: 41 22.845 1.807 0.652 0.565 0.950 0.625 CB 1.196 41 residues pruned to eliminate duplicates Z: 17 10.347 1.658 0.729 0.340 0.812 0.625 CB 1.321 17 residues pruned to eliminate duplicates Z: 12 8.333 1.814 0.634 0.365 0.818 0.545 CB 1.198 12 residues pruned to eliminate duplicates Z: 35 18.755 1.801 0.824 0.478 0.824 0.471 CB 1.216 34 residues pruned to eliminate duplicates Z: 15 32.458 2.040 0.891 0.900 1.000 0.643 CB 1.607 16 residues pruned to eliminate duplicates Z: 15 24.156 1.998 0.525 0.908 1.000 0.857 CB 1.504 15 residues pruned to eliminate duplicates Z: 15 21.647 1.976 0.604 0.854 0.929 0.714 CB 1.452 15 residues pruned to eliminate duplicates Z: 15 32.013 2.020 0.981 0.858 1.000 0.571 CB 1.575 15 residues pruned to eliminate duplicates Z: 17 24.892 1.851 0.754 0.883 1.000 0.750 CB 1.385 17 residues pruned to eliminate duplicates Z: 17 23.414 1.875 0.902 0.700 0.938 0.562 CB 1.459 17 residues pruned to eliminate duplicates Z: 16 21.518 1.930 0.823 0.798 0.933 0.733 CB 1.304 16 residues pruned to eliminate duplicates Z: 16 28.098 1.914 1.022 0.845 0.933 0.733 CB 1.493 16 residues pruned to eliminate duplicates Z: 16 27.868 1.960 1.046 0.782 0.933 0.733 CB 1.500 16 residues pruned to eliminate duplicates Z: 15 33.126 2.011 1.044 0.890 1.000 0.714 CB 1.550 15 residues pruned to eliminate duplicates Z: 16 24.977 1.964 0.800 0.911 0.933 0.800 CB 1.385 16 residues pruned to eliminate duplicates Z: 11 14.178 1.996 0.707 0.490 1.000 0.500 CA 1.329 11 residues pruned to eliminate duplicates Z: 10 12.757 1.952 0.587 0.552 1.000 0.333 CB 1.305 10 residues pruned to eliminate duplicates Z: 10 10.388 1.968 0.706 0.450 1.000 0.778 CB 1.085 10 residues pruned to eliminate duplicates Z: 10 11.033 1.967 0.537 0.552 1.000 0.778 CB 1.156 10 residues pruned to eliminate duplicates Z: 19 9.150 1.813 0.353 0.384 0.833 0.500 CB 1.193 19 residues pruned to eliminate duplicates Z: 18 14.633 1.880 0.597 0.511 0.941 0.412 CB 1.243 18 residues pruned to eliminate duplicates Z: 18 17.080 1.906 0.613 0.531 1.000 0.294 CB 1.306 18 residues pruned to eliminate duplicates Z: 17 15.171 1.935 0.537 0.454 0.938 0.438 CB 1.427 17 residues pruned to eliminate duplicates Z: 17 12.860 1.930 0.645 0.481 0.812 0.438 CB 1.271 17 residues pruned to eliminate duplicates Z: 19 12.590 1.898 0.530 0.487 0.889 0.389 CB 1.164 19 residues pruned to eliminate duplicates Z: 19 13.907 1.913 0.555 0.498 0.889 0.389 CB 1.242 19 residues pruned to eliminate duplicates Z: 9 7.887 1.849 0.549 0.380 0.875 0.250 CB 1.264 9 residues pruned to eliminate duplicates Z: 56 21.493 1.855 0.510 0.437 0.855 0.527 CB 1.292 56 residues pruned to eliminate duplicates Z: 6 5.448 1.656 0.517 0.505 0.800 0.400 CB 1.206 6 residues pruned to eliminate duplicates Z: 30 16.875 1.938 0.533 0.424 0.828 0.483 CB 1.379 30 residues pruned to eliminate duplicates Z: 31 16.832 1.957 0.489 0.426 0.833 0.467 CB 1.367 31 residues pruned to eliminate duplicates Z: 23 15.700 1.873 0.497 0.462 0.864 0.455 CB 1.436 23 residues pruned to eliminate duplicates Z: 24 12.292 1.929 0.361 0.339 0.826 0.348 CB 1.409 24 residues pruned to eliminate duplicates Z: 22 12.393 1.968 0.475 0.378 0.810 0.476 CB 1.312 22 residues pruned to eliminate duplicates Z: 22 15.927 2.011 0.490 0.405 0.905 0.476 CB 1.417 22 residues pruned to eliminate duplicates Z: 40 20.323 1.944 0.484 0.434 0.872 0.538 CB 1.386 44 residues pruned to eliminate duplicates Z: 6 5.331 1.894 0.294 0.426 1.000 0.200 CB 1.050 6 residues pruned to eliminate duplicates Z: 36 23.216 1.875 0.745 0.374 0.914 0.400 CB 1.501 36 residues pruned to eliminate duplicates Z: 22 16.317 2.025 0.512 0.464 0.857 0.571 CB 1.407 22 residues pruned to eliminate duplicates Z: 29 17.395 1.913 0.471 0.412 0.929 0.464 CB 1.380 29 residues pruned to eliminate duplicates Z: 20 15.437 1.973 0.582 0.500 0.842 0.474 CB 1.348 20 residues pruned to eliminate duplicates Z: 21 12.823 1.945 0.384 0.349 0.950 0.450 CB 1.320 21 residues pruned to eliminate duplicates Z: 12 11.191 1.923 0.941 0.424 0.818 0.455 CB 1.196 12 residues pruned to eliminate duplicates Z: 11 14.922 1.989 0.901 0.511 0.900 0.600 CB 1.372 11 residues pruned to eliminate duplicates Z: 10 11.012 1.715 0.717 0.682 0.889 0.444 CB 1.187 10 residues pruned to eliminate duplicates Z: 9 11.027 1.805 0.517 0.668 0.750 0.500 CB 1.626 9 residues pruned to eliminate duplicates Z: 22 14.063 1.843 0.634 0.622 0.810 0.571 CB 1.122 22 residues pruned to eliminate duplicates Z: 20 9.830 1.764 0.400 0.532 0.737 0.316 CB 1.200 20 residues pruned to eliminate duplicates Z: 26 17.894 1.930 0.488 0.710 0.880 0.480 CB 1.170 26 residues pruned to eliminate duplicates Z: 26 16.383 1.896 0.337 0.687 0.920 0.600 CB 1.183 26 residues pruned to eliminate duplicates Z: 28 14.476 1.885 0.450 0.600 0.815 0.556 CB 1.137 28 residues pruned to eliminate duplicates Z: 20 11.590 1.916 0.437 0.564 0.737 0.632 CB 1.231 20 residues pruned to eliminate duplicates Z: 26 16.496 1.939 0.395 0.711 0.840 0.640 CB 1.199 26 residues pruned to eliminate duplicates Z: 14 11.647 1.692 0.390 0.722 0.923 0.615 CB 1.217 14 residues pruned to eliminate duplicates Z: 26 17.250 1.890 0.444 0.688 0.880 0.600 CB 1.209 26 residues pruned to eliminate duplicates Z: 18 10.940 1.932 0.283 0.532 0.882 0.706 CB 1.176 18 residues pruned to eliminate duplicates Z: 26 16.474 1.911 0.466 0.665 0.840 0.680 CB 1.201 26 residues pruned to eliminate duplicates Z: 26 16.008 1.957 0.429 0.652 0.800 0.680 CB 1.242 26 residues pruned to eliminate duplicates Z: 20 12.753 1.883 0.418 0.551 0.842 0.579 CB 1.238 20 residues pruned to eliminate duplicates Z: 46 19.596 1.779 0.496 0.544 0.822 0.444 CB 1.279 53 residues pruned to eliminate duplicates Z: 7 6.383 1.458 0.472 0.525 1.000 0.667 CB 1.183 Z: 8 7.699 1.597 0.689 0.557 0.857 0.571 N 1.191 8 residues pruned to eliminate duplicates Z: 26 17.520 1.893 0.425 0.628 0.920 0.480 CB 1.252 33 residues pruned to eliminate duplicates Z: 15 9.430 1.856 0.600 0.447 0.786 0.357 CB 1.140 15 residues pruned to eliminate duplicates Z: 15 7.136 1.754 0.497 0.433 0.714 0.429 CB 1.090 15 residues pruned to eliminate duplicates 205 residues left after pruning, divided into chains as follows: A: 11 B: 41 C: 9 D: 41 E: 38 F: 13 G: 52 CC for partial structure against native data = 31.69 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.760 for dens.mod. cycle 1 = 0.300, Contrast = 0.705, Connect. = 0.776 for dens.mod. cycle 2 = 0.300, Contrast = 0.825, Connect. = 0.797 for dens.mod. cycle 3 = 0.300, Contrast = 0.839, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.850, Connect. = 0.799 for dens.mod. cycle 5 = 0.300, Contrast = 0.852, Connect. = 0.800 for dens.mod. cycle 6 = 0.300, Contrast = 0.854, Connect. = 0.800 for dens.mod. cycle 7 = 0.300, Contrast = 0.853, Connect. = 0.801 for dens.mod. cycle 8 = 0.300, Contrast = 0.852, Connect. = 0.801 for dens.mod. cycle 9 = 0.300, Contrast = 0.849, Connect. = 0.801 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1078 peaks > 0.5 sigma used to seed fragment search Space for about 433 unique residues taking solvent into account 245 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 21.011 1.938 0.614 0.633 0.889 0.556 CB 1.283 B: 19 27.628 1.972 0.561 0.860 0.944 0.778 CB 1.647 C: 40 37.928 2.093 0.641 0.702 1.000 0.744 CB 1.472 19 residues pruned to eliminate duplicates D: 54 36.412 1.979 0.690 0.646 0.943 0.623 CB 1.383 40 residues pruned to eliminate duplicates E: 19 32.472 2.092 0.744 0.920 1.000 0.556 CB 1.477 19 residues pruned to eliminate duplicates F: 19 16.928 1.839 0.634 0.867 0.944 0.833 CB 1.028 G: 9 6.477 1.624 0.500 0.442 0.875 0.625 CB 1.140 H: 9 7.468 1.784 0.560 0.887 1.000 0.750 CB 0.684 I: 8 10.028 1.951 0.624 0.884 1.000 0.857 CB 0.865 9 residues pruned to eliminate duplicates J: 20 31.464 1.990 0.867 0.875 1.000 0.684 CB 1.413 20 residues pruned to eliminate duplicates K: 18 32.214 2.112 0.727 0.924 1.000 0.824 CB 1.504 18 residues pruned to eliminate duplicates L: 17 9.778 1.867 0.399 0.349 0.812 0.562 CB 1.356 17 residues pruned to eliminate duplicates M: 17 32.318 2.121 0.646 0.930 1.000 0.875 CB 1.618 17 residues pruned to eliminate duplicates N: 13 9.869 1.649 0.294 0.607 1.000 0.583 CA 1.206 13 residues pruned to eliminate duplicates O: 19 31.913 1.999 0.808 0.874 1.000 0.722 CB 1.515 19 residues pruned to eliminate duplicates P: 42 20.459 1.944 0.623 0.452 0.805 0.488 CB 1.322 8 residues pruned to eliminate duplicates Q: 20 24.931 1.922 0.474 0.870 1.000 0.842 CB 1.473 20 residues pruned to eliminate duplicates R: 16 8.150 1.677 0.456 0.256 0.933 0.600 CB 1.222 S: 18 21.884 1.809 0.658 0.885 1.000 0.824 CB 1.277 T: 38 35.030 2.107 0.652 0.698 0.973 0.622 CB 1.420 38 residues pruned to eliminate duplicates U: 26 14.887 1.976 0.334 0.647 0.840 0.640 CB 1.172 26 residues pruned to eliminate duplicates V: 21 18.069 1.977 0.608 0.630 0.800 0.750 CB 1.406 21 residues pruned to eliminate duplicates W: 15 26.791 1.940 0.691 0.879 1.000 0.786 CA 1.582 16 residues pruned to eliminate duplicates X: 40 38.919 2.086 0.779 0.697 1.000 0.718 CB 1.403 40 residues pruned to eliminate duplicates Y: 20 16.722 1.990 0.429 0.497 0.895 0.684 CB 1.512 20 residues pruned to eliminate duplicates Z: 16 26.919 1.910 0.670 0.909 1.000 0.867 CA 1.547 17 residues pruned to eliminate duplicates Z: 17 28.090 2.102 0.398 0.918 1.000 0.938 CB 1.686 17 residues pruned to eliminate duplicates Z: 14 10.163 1.757 0.407 0.896 0.923 0.923 CB 0.885 Z: 10 9.104 1.825 0.400 0.864 0.889 0.889 CB 0.980 10 residues pruned to eliminate duplicates Z: 20 19.713 1.824 0.674 0.820 0.947 0.789 CB 1.185 19 residues pruned to eliminate duplicates Z: 17 30.499 2.115 0.537 0.948 1.000 1.000 CB 1.621 17 residues pruned to eliminate duplicates Z: 15 25.183 1.892 0.699 0.890 1.000 0.857 CB 1.506 15 residues pruned to eliminate duplicates Z: 39 17.643 1.881 0.510 0.437 0.842 0.447 CB 1.278 30 residues pruned to eliminate duplicates Z: 18 28.419 2.097 0.790 0.920 0.882 0.647 CB 1.465 18 residues pruned to eliminate duplicates Z: 21 12.113 1.956 0.542 0.357 0.750 0.450 CB 1.397 21 residues pruned to eliminate duplicates Z: 19 18.378 1.846 0.667 0.803 0.944 0.611 CB 1.144 19 residues pruned to eliminate duplicates Z: 28 16.516 1.907 0.562 0.533 0.815 0.481 CB 1.268 28 residues pruned to eliminate duplicates Z: 16 26.111 1.917 0.850 0.915 1.000 0.867 CB 1.344 16 residues pruned to eliminate duplicates Z: 19 18.941 1.840 0.575 0.835 1.000 0.889 CB 1.154 20 residues pruned to eliminate duplicates Z: 15 9.915 1.771 0.385 0.324 0.929 0.429 CB 1.412 Z: 19 25.781 1.978 0.634 0.865 0.944 0.444 CB 1.459 19 residues pruned to eliminate duplicates Z: 28 21.615 1.955 0.615 0.599 0.926 0.630 CB 1.294 27 residues pruned to eliminate duplicates Z: 19 18.327 1.860 0.605 0.815 1.000 0.667 CB 1.100 19 residues pruned to eliminate duplicates Z: 11 12.851 1.792 0.557 0.927 1.000 0.800 CB 1.021 11 residues pruned to eliminate duplicates Z: 37 22.117 1.879 0.635 0.514 0.889 0.639 CB 1.331 19 residues pruned to eliminate duplicates Z: 19 17.003 1.821 0.612 0.880 0.944 0.944 CB 1.047 19 residues pruned to eliminate duplicates Z: 10 13.891 1.894 1.161 0.890 0.889 0.889 CB 0.916 10 residues pruned to eliminate duplicates Z: 10 11.051 1.915 1.057 0.526 0.778 0.556 CB 1.172 10 residues pruned to eliminate duplicates Z: 10 9.827 1.866 0.506 0.888 0.889 0.889 CB 0.945 10 residues pruned to eliminate duplicates Z: 25 14.258 1.847 0.690 0.609 0.875 0.500 CB 0.960 28 residues pruned to eliminate duplicates Z: 15 28.168 1.981 0.689 0.919 1.000 0.929 CA 1.585 15 residues pruned to eliminate duplicates Z: 18 16.287 1.854 0.433 0.821 0.941 0.765 CB 1.196 18 residues pruned to eliminate duplicates Z: 20 15.253 1.789 0.526 0.855 0.842 0.684 CB 1.124 20 residues pruned to eliminate duplicates Z: 9 12.367 1.636 0.647 0.666 1.000 0.625 C 1.392 9 residues pruned to eliminate duplicates Z: 15 24.634 1.939 0.562 0.906 1.000 0.786 CA 1.546 15 residues pruned to eliminate duplicates Z: 17 32.296 2.093 0.820 0.948 1.000 0.625 CB 1.464 17 residues pruned to eliminate duplicates Z: 12 7.290 1.716 0.462 0.467 0.818 0.636 CB 1.108 12 residues pruned to eliminate duplicates Z: 17 24.890 1.812 0.822 0.884 0.938 0.750 CA 1.453 16 residues pruned to eliminate duplicates Z: 19 16.968 1.837 0.444 0.877 1.000 0.889 CB 1.095 19 residues pruned to eliminate duplicates Z: 8 2.984 1.363 0.496 0.322 0.571 0.429 O 1.178 8 residues pruned to eliminate duplicates Z: 11 9.662 1.907 0.220 0.857 0.900 0.800 CB 1.076 10 residues pruned to eliminate duplicates Z: 24 17.226 1.900 0.520 0.431 0.913 0.478 CB 1.463 24 residues pruned to eliminate duplicates Z: 13 12.535 1.781 0.453 0.470 1.000 0.583 CB 1.441 12 residues pruned to eliminate duplicates Z: 19 13.797 1.799 0.663 0.601 0.833 0.611 CB 1.185 19 residues pruned to eliminate duplicates Z: 12 9.160 1.868 0.678 0.315 0.818 0.364 CA 1.322 Z: 19 22.180 1.903 0.635 0.885 1.000 0.722 CB 1.213 19 residues pruned to eliminate duplicates Z: 14 14.532 1.880 0.790 0.675 0.846 0.231 CB 1.205 25 residues pruned to eliminate duplicates Z: 7 3.374 1.324 0.215 0.756 0.667 0.500 N 1.022 7 residues pruned to eliminate duplicates Z: 12 6.721 1.773 0.201 0.511 0.818 0.545 CB 1.151 12 residues pruned to eliminate duplicates Z: 15 12.438 1.869 0.683 0.563 0.857 0.571 CB 1.160 15 residues pruned to eliminate duplicates Z: 36 19.533 1.886 0.476 0.489 0.914 0.629 CB 1.311 36 residues pruned to eliminate duplicates Z: 9 7.343 1.840 0.377 0.446 0.875 0.375 CB 1.238 9 residues pruned to eliminate duplicates Z: 19 12.172 1.794 0.629 0.561 0.778 0.722 CB 1.190 19 residues pruned to eliminate duplicates Z: 10 9.096 1.828 0.538 0.891 1.000 0.778 CB 0.775 10 residues pruned to eliminate duplicates Z: 17 10.507 1.836 0.253 0.456 0.875 0.562 CA 1.364 17 residues pruned to eliminate duplicates Z: 15 11.838 1.777 0.503 0.515 0.786 0.571 N 1.486 15 residues pruned to eliminate duplicates Z: 15 6.826 1.667 0.166 0.466 0.786 0.357 CB 1.237 Z: 8 7.565 1.523 0.291 0.816 1.000 0.714 CB 1.105 6 1.544 1.066 1.002 0.375 0.600 0.600 O 0.616 ? Z: 7 6.980 1.477 0.466 0.767 0.833 0.667 O 1.247 7 residues pruned to eliminate duplicates Z: 10 3.455 1.662 0.310 0.323 0.667 0.333 N 0.964 Z: 6 3.674 1.795 0.415 0.604 0.400 0.400 N 1.465 Z: 11 6.314 1.656 0.930 0.695 0.800 0.400 CB 0.654 11 residues pruned to eliminate duplicates 7 1.624 1.444 0.294 0.242 0.667 0.333 N 0.717 ? Z: 26 18.282 1.945 0.446 0.637 0.960 0.600 CB 1.191 26 residues pruned to eliminate duplicates Z: 16 11.069 1.852 0.409 0.507 1.000 0.533 CB 1.087 16 residues pruned to eliminate duplicates 6 1.874 1.272 0.518 0.313 0.600 0.400 N 0.890 ? Z: 12 11.840 1.652 0.783 0.539 0.909 0.545 N 1.283 Z: 9 5.132 1.847 0.858 0.592 0.875 0.875 CB 0.553 Z: 9 8.091 1.857 0.382 0.859 1.000 0.625 CB 0.820 Z: 10 5.713 1.796 0.472 0.821 0.667 0.667 CB 0.818 10 residues pruned to eliminate duplicates Z: 40 36.369 2.064 0.661 0.683 0.974 0.795 CB 1.474 40 residues pruned to eliminate duplicates Z: 8 8.528 1.802 0.459 0.599 1.000 0.571 CA 1.115 8 residues pruned to eliminate duplicates Z: 7 5.338 1.517 0.452 0.872 0.833 0.333 CB 0.865 13 residues pruned to eliminate duplicates Z: 9 7.018 1.700 0.391 0.465 0.875 0.625 CB 1.243 9 residues pruned to eliminate duplicates Z: 14 10.790 1.729 0.333 0.588 1.000 0.769 CB 1.193 14 residues pruned to eliminate duplicates Z: 13 8.676 1.795 0.329 0.913 1.000 1.000 CB 0.743 13 residues pruned to eliminate duplicates Z: 6 3.807 1.871 -0.162 0.457 1.000 0.600 CB 1.135 Z: 15 6.907 1.738 0.278 0.360 0.857 0.500 CB 1.127 15 residues pruned to eliminate duplicates Z: 13 10.226 1.733 0.411 0.794 0.833 0.583 CB 1.120 13 residues pruned to eliminate duplicates Z: 14 15.011 1.907 0.590 0.670 1.000 0.538 CB 1.173 14 residues pruned to eliminate duplicates Z: 19 19.859 1.822 0.670 0.820 1.000 0.778 CB 1.166 19 residues pruned to eliminate duplicates Z: 12 14.498 1.848 0.592 0.924 0.909 0.636 CB 1.147 12 residues pruned to eliminate duplicates Z: 26 13.441 1.916 0.292 0.480 0.840 0.360 CB 1.319 26 residues pruned to eliminate duplicates 8 1.889 1.386 0.024 0.273 0.571 0.286 N 1.138 ? Z: 13 8.388 1.774 0.356 0.479 0.917 0.583 CB 1.121 13 residues pruned to eliminate duplicates Z: 9 5.362 1.845 0.291 0.324 0.750 0.375 CB 1.287 9 residues pruned to eliminate duplicates Z: 10 6.317 1.526 0.405 0.491 1.000 0.556 CB 0.991 Z: 14 8.330 1.728 0.370 0.417 0.846 0.538 CB 1.258 23 residues pruned to eliminate duplicates Z: 8 4.533 1.536 0.226 0.461 1.000 0.857 CB 0.947 Z: 15 12.703 1.736 0.589 0.661 0.786 0.429 CB 1.350 15 residues pruned to eliminate duplicates Z: 15 7.849 1.834 0.291 0.458 0.929 0.571 CB 0.996 17 residues pruned to eliminate duplicates Z: 10 3.569 1.777 0.353 0.652 0.778 0.778 CB 0.552 10 residues pruned to eliminate duplicates Z: 14 14.399 1.937 0.701 0.634 1.000 0.538 CB 1.069 14 residues pruned to eliminate duplicates Z: 16 12.862 1.851 0.473 0.564 0.867 0.600 CB 1.321 16 residues pruned to eliminate duplicates Z: 11 7.524 1.809 0.417 0.889 0.900 0.900 CB 0.742 24 residues pruned to eliminate duplicates Z: 11 10.143 1.758 0.618 0.772 0.900 0.600 CB 0.985 11 residues pruned to eliminate duplicates Z: 24 10.583 1.754 0.456 0.484 0.870 0.565 CB 1.010 24 residues pruned to eliminate duplicates 6 1.614 1.581 0.324 0.461 0.600 0.400 CB 0.599 ? Z: 15 7.773 1.712 0.430 0.291 0.857 0.643 CB 1.252 Z: 24 12.976 1.780 0.841 0.340 0.783 0.565 CB 1.255 24 residues pruned to eliminate duplicates Z: 7 3.749 1.650 0.233 0.254 0.833 0.667 CB 1.197 7 residues pruned to eliminate duplicates Z: 7 7.855 1.480 0.441 0.813 1.000 0.667 CB 1.145 7 residues pruned to eliminate duplicates Z: 9 7.389 1.831 0.288 0.860 0.875 0.750 CB 0.931 9 residues pruned to eliminate duplicates Z: 25 17.643 1.855 0.690 0.641 0.833 0.625 CB 1.208 25 residues pruned to eliminate duplicates Z: 17 5.408 1.625 0.497 0.403 0.750 0.438 CB 0.820 17 residues pruned to eliminate duplicates Z: 7 2.740 1.628 0.230 0.400 0.667 0.667 CB 0.932 7 residues pruned to eliminate duplicates Z: 9 8.209 1.992 0.529 0.370 0.750 0.750 CB 1.461 9 residues pruned to eliminate duplicates Z: 7 4.152 1.838 0.368 0.364 0.667 0.500 CB 1.170 7 residues pruned to eliminate duplicates Z: 14 18.864 2.094 0.743 0.583 0.846 0.846 CB 1.565 14 residues pruned to eliminate duplicates Z: 7 2.300 1.498 0.259 0.419 0.500 0.500 CB 1.084 Z: 18 16.366 1.667 0.557 0.803 0.941 0.706 CB 1.248 18 residues pruned to eliminate duplicates Z: 12 10.242 1.754 0.509 0.903 1.000 0.909 CB 0.832 11 residues pruned to eliminate duplicates Z: 9 3.335 1.777 0.092 0.270 0.875 0.625 CB 0.902 8 residues pruned to eliminate duplicates Z: 9 5.841 1.735 0.343 0.530 0.875 0.500 CB 0.984 Z: 7 4.056 1.393 0.933 0.432 0.667 0.500 O 0.990 Z: 39 35.216 2.063 0.603 0.673 1.000 0.737 CB 1.473 39 residues pruned to eliminate duplicates Z: 20 18.640 1.794 0.505 0.828 1.000 0.947 CB 1.192 20 residues pruned to eliminate duplicates Z: 7 2.750 1.368 0.470 0.465 0.667 0.500 O 0.868 Z: 6 3.346 1.645 0.236 0.619 0.600 0.600 C 1.095 Z: 28 9.636 1.778 0.331 0.442 0.778 0.519 CB 1.070 28 residues pruned to eliminate duplicates Z: 23 15.200 1.820 0.458 0.474 0.955 0.636 CB 1.314 23 residues pruned to eliminate duplicates Z: 17 7.821 1.580 0.423 0.414 0.812 0.500 CB 1.170 17 residues pruned to eliminate duplicates Z: 35 24.898 1.965 0.571 0.598 0.882 0.647 CB 1.427 35 residues pruned to eliminate duplicates Z: 21 13.465 1.991 0.559 0.387 0.800 0.650 CB 1.368 21 residues pruned to eliminate duplicates Z: 13 13.204 1.888 0.463 0.896 1.000 0.917 CB 0.989 13 residues pruned to eliminate duplicates Z: 10 6.303 1.797 0.670 0.797 0.889 0.778 CB 0.607 10 residues pruned to eliminate duplicates Z: 6 3.480 1.377 0.147 0.429 1.000 0.600 CB 1.061 6 residues pruned to eliminate duplicates Z: 7 8.739 1.818 0.534 0.848 0.833 0.833 CB 1.139 7 residues pruned to eliminate duplicates Z: 6 7.506 1.714 0.541 0.829 1.000 1.000 CB 0.956 Using tripeptides from previous cycle as seeds Z: 6 3.929 1.845 0.600 0.705 1.000 0.400 CB 0.494 6 residues pruned to eliminate duplicates Z: 6 5.003 1.846 0.665 0.532 0.800 0.600 CB 0.881 6 residues pruned to eliminate duplicates Z: 11 9.002 1.848 0.639 0.781 1.000 0.800 CB 0.733 13 residues pruned to eliminate duplicates Z: 10 8.730 1.913 0.355 0.873 1.000 0.889 CB 0.818 11 residues pruned to eliminate duplicates Z: 13 11.516 1.765 0.596 0.897 1.000 1.000 CB 0.845 12 residues pruned to eliminate duplicates Z: 11 8.553 1.735 0.383 0.872 1.000 0.700 CB 0.822 11 residues pruned to eliminate duplicates Z: 10 10.381 1.922 0.568 0.868 1.000 0.667 CB 0.840 10 residues pruned to eliminate duplicates Z: 12 11.878 1.765 0.595 0.885 1.000 0.909 CB 0.918 12 residues pruned to eliminate duplicates Z: 11 7.550 1.720 0.444 0.781 1.000 0.700 CB 0.751 11 residues pruned to eliminate duplicates Z: 14 12.450 1.904 0.315 0.548 0.923 0.615 CB 1.425 14 residues pruned to eliminate duplicates Z: 14 14.397 1.909 0.566 0.556 0.923 0.538 CB 1.369 14 residues pruned to eliminate duplicates Z: 19 14.594 1.877 0.521 0.555 0.944 0.556 CB 1.209 19 residues pruned to eliminate duplicates Z: 7 7.050 1.636 0.433 0.475 1.000 0.500 CA 1.259 7 residues pruned to eliminate duplicates Z: 38 36.813 2.108 0.631 0.701 0.973 0.838 CB 1.507 38 residues pruned to eliminate duplicates Z: 14 12.178 1.937 0.268 0.581 0.923 0.538 CB 1.379 14 residues pruned to eliminate duplicates Z: 40 37.472 2.092 0.705 0.672 0.949 0.718 CB 1.514 40 residues pruned to eliminate duplicates Z: 39 37.632 2.093 0.673 0.702 0.947 0.763 CB 1.532 39 residues pruned to eliminate duplicates Z: 18 15.666 1.900 0.458 0.525 1.000 0.647 CB 1.339 18 residues pruned to eliminate duplicates Z: 40 38.279 2.067 0.659 0.713 0.974 0.718 CB 1.513 40 residues pruned to eliminate duplicates Z: 41 34.184 2.082 0.548 0.696 0.975 0.675 CB 1.438 41 residues pruned to eliminate duplicates Z: 40 37.865 2.082 0.663 0.720 0.974 0.769 CB 1.473 40 residues pruned to eliminate duplicates Z: 38 35.019 2.088 0.626 0.695 0.973 0.649 CB 1.458 39 residues pruned to eliminate duplicates Z: 18 31.352 2.093 0.658 0.921 1.000 0.765 CB 1.542 18 residues pruned to eliminate duplicates Z: 39 37.745 2.079 0.694 0.706 0.947 0.711 CB 1.522 39 residues pruned to eliminate duplicates Z: 41 37.628 2.081 0.701 0.690 0.975 0.600 CB 1.449 41 residues pruned to eliminate duplicates Z: 36 30.758 2.113 0.598 0.697 0.914 0.571 CB 1.407 36 residues pruned to eliminate duplicates Z: 34 33.841 2.082 0.826 0.614 0.970 0.636 CB 1.435 34 residues pruned to eliminate duplicates Z: 39 35.705 2.111 0.662 0.713 0.974 0.737 CB 1.398 39 residues pruned to eliminate duplicates Z: 42 28.620 2.024 0.630 0.632 0.878 0.585 CB 1.364 42 residues pruned to eliminate duplicates Z: 39 35.906 2.112 0.694 0.721 0.947 0.711 CB 1.407 38 residues pruned to eliminate duplicates Z: 18 31.930 2.051 0.755 0.881 1.000 0.765 CB 1.557 18 residues pruned to eliminate duplicates Z: 39 41.175 2.091 0.755 0.740 1.000 0.763 CB 1.468 39 residues pruned to eliminate duplicates Z: 39 37.841 2.081 0.703 0.686 0.974 0.553 CB 1.499 39 residues pruned to eliminate duplicates Z: 32 38.048 2.154 0.831 0.662 0.935 0.613 CB 1.594 32 residues pruned to eliminate duplicates Z: 33 38.589 2.124 0.822 0.628 1.000 0.688 CB 1.563 33 residues pruned to eliminate duplicates Z: 39 33.866 2.046 0.674 0.639 1.000 0.474 CB 1.408 39 residues pruned to eliminate duplicates Z: 32 38.065 2.137 0.806 0.663 1.000 0.613 CB 1.524 32 residues pruned to eliminate duplicates Z: 40 39.091 2.077 0.737 0.734 0.974 0.692 CB 1.442 40 residues pruned to eliminate duplicates Z: 41 38.454 2.063 0.798 0.674 1.000 0.625 CB 1.396 41 residues pruned to eliminate duplicates Z: 41 39.186 2.081 0.848 0.676 0.975 0.600 CB 1.405 41 residues pruned to eliminate duplicates Z: 40 35.690 2.077 0.724 0.649 0.949 0.641 CB 1.464 40 residues pruned to eliminate duplicates Z: 38 40.147 2.118 0.805 0.713 0.973 0.676 CB 1.463 38 residues pruned to eliminate duplicates Z: 40 34.015 2.039 0.700 0.691 0.897 0.667 CB 1.471 40 residues pruned to eliminate duplicates Z: 34 30.938 2.081 0.780 0.594 0.939 0.636 CB 1.414 34 residues pruned to eliminate duplicates Z: 42 35.838 2.039 0.833 0.678 0.951 0.634 CB 1.337 42 residues pruned to eliminate duplicates Z: 38 35.574 2.114 0.758 0.694 0.919 0.676 CB 1.434 38 residues pruned to eliminate duplicates Z: 41 33.100 2.060 0.756 0.658 0.925 0.650 CB 1.351 41 residues pruned to eliminate duplicates Z: 39 39.464 2.075 0.741 0.702 1.000 0.684 CB 1.474 39 residues pruned to eliminate duplicates Z: 52 34.437 1.967 0.621 0.614 0.980 0.627 CB 1.385 52 residues pruned to eliminate duplicates Z: 11 10.082 1.782 0.502 0.661 1.000 0.700 CA 1.026 11 residues pruned to eliminate duplicates Z: 12 10.524 1.891 0.556 0.523 0.818 0.636 CB 1.289 12 residues pruned to eliminate duplicates Z: 9 10.873 1.881 0.570 0.645 1.000 0.500 CA 1.138 9 residues pruned to eliminate duplicates Z: 10 13.158 1.948 0.596 0.531 1.000 0.667 CA 1.369 10 residues pruned to eliminate duplicates Z: 15 9.778 1.764 0.335 0.480 0.786 0.357 CB 1.441 15 residues pruned to eliminate duplicates Z: 51 37.703 1.986 0.758 0.645 0.940 0.660 CB 1.419 53 residues pruned to eliminate duplicates Z: 20 17.971 1.817 0.432 0.799 0.947 0.789 CB 1.287 20 residues pruned to eliminate duplicates Z: 35 18.431 1.868 0.527 0.503 0.882 0.588 CB 1.252 35 residues pruned to eliminate duplicates Z: 34 20.137 1.856 0.718 0.495 0.909 0.576 CB 1.215 36 residues pruned to eliminate duplicates Z: 19 13.845 1.785 0.392 0.856 0.944 0.889 CB 1.025 19 residues pruned to eliminate duplicates Z: 28 18.507 1.836 0.602 0.597 0.926 0.741 CB 1.192 26 residues pruned to eliminate duplicates Z: 19 21.689 1.858 0.771 0.826 1.000 0.944 CB 1.172 19 residues pruned to eliminate duplicates Z: 52 19.131 1.786 0.606 0.548 0.863 0.627 CB 1.033 52 residues pruned to eliminate duplicates Z: 20 13.826 1.891 0.497 0.543 0.895 0.632 CB 1.201 20 residues pruned to eliminate duplicates Z: 31 22.506 1.896 0.680 0.602 0.933 0.667 CB 1.254 31 residues pruned to eliminate duplicates Z: 31 22.386 1.885 0.684 0.595 0.900 0.667 CB 1.307 31 residues pruned to eliminate duplicates Z: 23 19.001 1.842 0.653 0.709 0.909 0.591 CB 1.211 23 residues pruned to eliminate duplicates Z: 30 23.684 1.933 0.753 0.582 0.897 0.621 CB 1.339 36 residues pruned to eliminate duplicates Z: 19 17.008 1.853 0.551 0.834 0.944 0.833 CB 1.107 19 residues pruned to eliminate duplicates Z: 32 20.247 1.834 0.576 0.597 0.968 0.645 CB 1.185 26 residues pruned to eliminate duplicates Z: 19 17.868 1.849 0.623 0.802 0.944 0.611 CB 1.141 19 residues pruned to eliminate duplicates Z: 26 20.474 1.893 0.654 0.598 0.960 0.640 CB 1.240 26 residues pruned to eliminate duplicates Z: 34 22.445 1.851 0.626 0.589 0.970 0.636 CB 1.230 34 residues pruned to eliminate duplicates Z: 35 22.735 1.815 0.732 0.590 0.912 0.647 CB 1.249 35 residues pruned to eliminate duplicates Z: 32 22.440 1.889 0.717 0.570 0.903 0.677 CB 1.286 32 residues pruned to eliminate duplicates Z: 36 19.773 1.877 0.631 0.478 0.886 0.600 CB 1.260 36 residues pruned to eliminate duplicates Z: 36 23.059 1.874 0.708 0.526 0.943 0.543 CB 1.259 36 residues pruned to eliminate duplicates Z: 35 23.421 1.822 0.757 0.617 0.912 0.706 CB 1.232 35 residues pruned to eliminate duplicates Z: 31 19.622 1.871 0.620 0.574 0.900 0.667 CB 1.222 31 residues pruned to eliminate duplicates Z: 39 16.079 1.793 0.568 0.472 0.816 0.632 CB 1.170 39 residues pruned to eliminate duplicates Z: 36 21.344 1.821 0.802 0.545 0.829 0.543 CB 1.270 36 residues pruned to eliminate duplicates Z: 40 20.869 1.822 0.643 0.510 0.923 0.641 CB 1.198 40 residues pruned to eliminate duplicates Z: 31 26.964 1.928 0.781 0.624 0.967 0.600 CB 1.319 31 residues pruned to eliminate duplicates Z: 16 14.390 1.854 0.717 0.408 0.867 0.533 CB 1.483 16 residues pruned to eliminate duplicates Z: 31 19.591 1.861 0.596 0.548 0.867 0.633 CB 1.326 60 residues pruned to eliminate duplicates Z: 15 14.046 1.863 0.480 0.608 0.929 0.714 CB 1.323 30 residues pruned to eliminate duplicates Z: 35 22.402 1.931 0.549 0.557 0.912 0.588 CB 1.332 35 residues pruned to eliminate duplicates Z: 35 19.132 1.917 0.516 0.513 0.853 0.676 CB 1.307 35 residues pruned to eliminate duplicates Z: 35 21.526 1.935 0.485 0.522 0.912 0.647 CB 1.379 35 residues pruned to eliminate duplicates Z: 44 19.856 1.874 0.552 0.475 0.884 0.581 CB 1.208 44 residues pruned to eliminate duplicates Z: 15 10.792 1.787 0.540 0.415 0.857 0.429 CB 1.337 15 residues pruned to eliminate duplicates Z: 7 5.046 1.947 -0.229 0.423 1.000 0.667 CB 1.487 Z: 9 8.911 1.884 0.376 0.849 1.000 0.500 CB 0.901 9 residues pruned to eliminate duplicates Z: 11 14.313 2.001 0.656 0.661 1.000 0.800 CB 1.176 11 residues pruned to eliminate duplicates Z: 21 11.734 1.911 0.478 0.485 0.900 0.450 CB 1.048 21 residues pruned to eliminate duplicates Z: 15 14.211 1.856 0.647 0.697 1.000 0.714 CB 1.038 15 residues pruned to eliminate duplicates Z: 14 13.956 1.973 0.496 0.652 0.923 0.462 CB 1.233 14 residues pruned to eliminate duplicates Z: 16 15.365 1.917 0.551 0.642 1.000 0.467 CB 1.169 16 residues pruned to eliminate duplicates Z: 6 4.670 1.554 0.586 0.599 0.800 0.400 CB 0.964 6 residues pruned to eliminate duplicates Z: 11 7.662 1.837 0.500 0.392 0.700 0.600 CB 1.408 11 residues pruned to eliminate duplicates Z: 22 10.603 1.855 0.426 0.419 0.905 0.429 CB 1.053 22 residues pruned to eliminate duplicates Z: 23 10.657 1.878 0.389 0.404 0.818 0.409 CB 1.178 23 residues pruned to eliminate duplicates Z: 46 19.757 1.884 0.529 0.446 0.844 0.422 CB 1.280 46 residues pruned to eliminate duplicates Z: 30 18.860 1.944 0.502 0.457 0.897 0.448 CB 1.398 30 residues pruned to eliminate duplicates Z: 30 19.050 1.952 0.623 0.449 0.862 0.552 CB 1.364 30 residues pruned to eliminate duplicates Z: 30 14.541 1.929 0.427 0.388 0.828 0.483 CB 1.335 30 residues pruned to eliminate duplicates Z: 30 16.481 1.912 0.468 0.405 0.862 0.483 CB 1.398 30 residues pruned to eliminate duplicates Z: 24 13.411 1.972 0.411 0.392 0.783 0.522 CB 1.441 24 residues pruned to eliminate duplicates Z: 20 16.333 1.990 0.540 0.451 0.895 0.474 CB 1.437 20 residues pruned to eliminate duplicates Z: 35 17.846 1.928 0.406 0.403 0.853 0.471 CB 1.466 35 residues pruned to eliminate duplicates Z: 21 14.553 1.987 0.560 0.391 0.800 0.550 CB 1.472 21 residues pruned to eliminate duplicates Z: 17 16.699 2.024 0.664 0.455 0.875 0.625 CB 1.482 17 residues pruned to eliminate duplicates Z: 20 15.469 2.029 0.615 0.418 0.789 0.474 CB 1.493 20 residues pruned to eliminate duplicates Z: 19 13.154 1.934 0.491 0.394 0.889 0.556 CB 1.353 19 residues pruned to eliminate duplicates Z: 21 17.575 2.001 0.537 0.445 0.900 0.450 CB 1.502 21 residues pruned to eliminate duplicates Z: 30 19.849 1.951 0.568 0.459 0.862 0.448 CB 1.457 30 residues pruned to eliminate duplicates Z: 30 17.755 1.945 0.564 0.417 0.828 0.483 CB 1.429 30 residues pruned to eliminate duplicates Z: 10 19.293 2.063 1.007 0.641 0.889 0.667 CB 1.532 10 residues pruned to eliminate duplicates Z: 16 15.722 2.058 0.698 0.464 0.800 0.600 CB 1.506 16 residues pruned to eliminate duplicates Z: 30 17.823 1.947 0.681 0.443 0.793 0.517 CB 1.352 30 residues pruned to eliminate duplicates Z: 17 15.265 2.001 0.629 0.478 0.812 0.500 CB 1.474 17 residues pruned to eliminate duplicates Z: 13 22.662 1.869 0.937 0.716 1.000 0.833 CB 1.486 13 residues pruned to eliminate duplicates Z: 13 19.335 1.864 0.834 0.719 1.000 0.667 CB 1.339 13 residues pruned to eliminate duplicates Z: 17 24.779 1.897 0.795 0.900 0.938 0.875 CB 1.386 17 residues pruned to eliminate duplicates Z: 15 16.782 1.836 0.437 0.868 1.000 0.714 CB 1.244 15 residues pruned to eliminate duplicates Z: 16 27.355 1.903 0.808 0.825 1.000 0.667 CB 1.550 16 residues pruned to eliminate duplicates Z: 15 26.474 1.962 0.751 0.882 0.929 0.786 CA 1.604 16 residues pruned to eliminate duplicates Z: 15 30.390 1.973 0.827 0.911 1.000 0.857 N 1.597 16 residues pruned to eliminate duplicates Z: 16 29.066 1.948 0.817 0.885 1.000 0.733 CB 1.531 15 residues pruned to eliminate duplicates Z: 16 30.601 1.940 0.964 0.887 1.000 0.667 CB 1.495 16 residues pruned to eliminate duplicates Z: 17 32.705 1.887 1.161 0.874 1.000 0.688 CB 1.459 16 residues pruned to eliminate duplicates Z: 18 24.733 1.854 0.958 0.854 0.941 0.824 CB 1.297 18 residues pruned to eliminate duplicates Z: 10 8.079 1.677 0.365 0.457 1.000 0.889 CB 1.230 8 residues pruned to eliminate duplicates Z: 13 13.272 1.524 0.595 0.834 0.917 0.667 CB 1.289 35 residues pruned to eliminate duplicates Z: 14 8.754 1.377 0.542 0.710 0.769 0.462 O 1.229 14 residues pruned to eliminate duplicates Z: 17 10.248 1.618 0.498 0.468 0.812 0.562 CB 1.344 17 residues pruned to eliminate duplicates Z: 11 7.572 1.538 0.582 0.571 0.800 0.400 CB 1.148 Z: 15 7.658 1.450 0.646 0.734 0.714 0.429 CB 0.973 26 residues pruned to eliminate duplicates Z: 7 6.580 1.515 0.623 0.700 0.833 0.500 O 1.092 Z: 8 5.912 1.475 0.255 0.729 0.857 0.571 CA 1.147 7 residues pruned to eliminate duplicates Z: 6 6.508 1.757 0.583 0.729 0.800 0.600 CB 1.065 6 residues pruned to eliminate duplicates Z: 18 10.210 1.826 0.289 0.379 0.882 0.529 CB 1.356 8 residues pruned to eliminate duplicates Z: 7 4.335 1.555 0.642 0.405 0.833 0.667 CB 0.919 Z: 8 8.319 1.441 0.843 0.545 1.000 0.714 CB 1.133 7 residues pruned to eliminate duplicates Z: 12 11.737 1.801 0.543 0.748 0.909 0.545 CB 1.123 Z: 11 13.448 1.875 0.758 0.811 0.900 0.600 CB 1.093 11 residues pruned to eliminate duplicates Z: 11 14.504 1.837 0.611 0.883 0.900 0.700 CB 1.245 10 residues pruned to eliminate duplicates Z: 9 14.830 1.796 0.758 0.850 1.000 0.625 CB 1.230 12 residues pruned to eliminate duplicates Z: 13 13.438 1.788 0.582 0.825 0.917 0.583 CB 1.129 10 residues pruned to eliminate duplicates Z: 10 13.371 1.857 0.907 0.913 1.000 0.667 CB 0.891 10 residues pruned to eliminate duplicates Z: 24 14.671 1.858 0.625 0.532 0.826 0.522 CB 1.189 23 residues pruned to eliminate duplicates Z: 12 14.905 1.747 0.836 0.808 0.909 0.636 CB 1.178 13 residues pruned to eliminate duplicates Z: 12 12.392 1.834 0.631 0.884 0.909 0.636 CB 0.993 12 residues pruned to eliminate duplicates Z: 33 15.203 1.862 0.401 0.611 0.750 0.625 CB 1.237 16 residues pruned to eliminate duplicates Z: 12 14.139 1.878 0.759 0.902 0.909 0.909 CB 1.012 12 residues pruned to eliminate duplicates Z: 29 16.898 1.930 0.447 0.586 0.893 0.750 CB 1.180 29 residues pruned to eliminate duplicates Z: 21 15.757 1.879 0.511 0.657 0.900 0.700 CB 1.191 21 residues pruned to eliminate duplicates Z: 30 17.684 1.854 0.435 0.646 0.862 0.586 CB 1.249 30 residues pruned to eliminate duplicates Z: 7 6.430 1.492 0.668 0.376 1.000 0.500 CB 1.204 7 residues pruned to eliminate duplicates Z: 24 22.297 1.966 0.633 0.630 0.913 0.739 CB 1.403 28 residues pruned to eliminate duplicates Z: 6 4.124 1.485 1.178 0.376 0.800 0.400 N 0.814 6 residues pruned to eliminate duplicates Z: 11 8.548 1.939 0.368 0.444 0.700 0.500 CB 1.541 11 residues pruned to eliminate duplicates Z: 37 20.378 1.908 0.471 0.539 0.889 0.778 CB 1.311 37 residues pruned to eliminate duplicates Z: 28 18.041 1.893 0.654 0.580 0.852 0.444 CB 1.206 28 residues pruned to eliminate duplicates Z: 19 11.701 1.869 0.409 0.434 0.889 0.556 CB 1.261 19 residues pruned to eliminate duplicates Z: 40 20.551 1.944 0.650 0.524 0.795 0.590 CB 1.261 38 residues pruned to eliminate duplicates Z: 7 5.740 1.657 0.538 0.551 0.833 0.333 CB 1.050 5 residues pruned to eliminate duplicates Z: 7 7.790 1.619 0.723 0.753 0.833 0.500 CB 1.092 7 residues pruned to eliminate duplicates Z: 24 16.879 1.938 0.527 0.566 0.826 0.522 CB 1.351 24 residues pruned to eliminate duplicates Z: 16 10.363 1.847 0.548 0.398 0.800 0.467 CB 1.303 16 residues pruned to eliminate duplicates 226 residues left after pruning, divided into chains as follows: A: 52 B: 42 C: 16 D: 68 E: 48 CC for partial structure against native data = 35.56 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.607, Connect. = 0.761 for dens.mod. cycle 1 = 0.300, Contrast = 0.689, Connect. = 0.777 for dens.mod. cycle 2 = 0.300, Contrast = 0.815, Connect. = 0.798 for dens.mod. cycle 3 = 0.300, Contrast = 0.832, Connect. = 0.799 for dens.mod. cycle 4 = 0.300, Contrast = 0.843, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.846, Connect. = 0.799 for dens.mod. cycle 6 = 0.300, Contrast = 0.848, Connect. = 0.800 for dens.mod. cycle 7 = 0.300, Contrast = 0.848, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 0.847, Connect. = 0.801 for dens.mod. cycle 9 = 0.300, Contrast = 0.846, Connect. = 0.802 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1072 peaks > 0.5 sigma used to seed fragment search Space for about 433 unique residues taking solvent into account 243 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 32.414 1.998 0.867 0.874 1.000 0.526 CB 1.451 B: 25 17.673 1.918 0.584 0.632 0.917 0.625 CB 1.145 C: 19 30.982 1.985 0.892 0.887 1.000 0.667 CB 1.402 18 residues pruned to eliminate duplicates D: 32 16.782 1.851 0.397 0.573 0.839 0.677 CB 1.296 E: 20 24.173 1.948 0.818 0.872 0.842 0.579 CB 1.356 20 residues pruned to eliminate duplicates F: 10 5.615 1.718 0.834 0.810 0.889 0.444 CB 0.510 G: 12 9.555 1.880 0.299 0.428 0.909 0.455 N 1.397 9 residues pruned to eliminate duplicates H: 29 19.528 1.895 0.447 0.630 0.929 0.679 CB 1.283 26 residues pruned to eliminate duplicates I: 40 30.132 2.041 0.647 0.690 0.923 0.667 CB 1.306 28 residues pruned to eliminate duplicates J: 18 26.265 1.970 0.869 0.873 0.941 0.471 CB 1.339 18 residues pruned to eliminate duplicates K: 18 26.454 2.061 0.504 0.918 1.000 0.882 CB 1.460 18 residues pruned to eliminate duplicates L: 9 13.735 1.908 0.823 0.724 0.875 0.875 CB 1.304 M: 16 32.880 2.105 0.868 0.918 1.000 0.867 CB 1.523 18 residues pruned to eliminate duplicates N: 41 35.871 2.037 0.728 0.660 1.000 0.625 CB 1.389 32 residues pruned to eliminate duplicates O: 9 9.375 1.859 0.466 0.792 1.000 0.750 CB 0.941 8 residues pruned to eliminate duplicates P: 19 13.972 1.893 0.475 0.631 0.833 0.667 CB 1.252 19 residues pruned to eliminate duplicates Q: 18 24.007 1.934 0.674 0.899 0.941 0.882 CB 1.366 R: 15 30.946 2.036 0.975 0.861 1.000 0.714 CB 1.511 18 residues pruned to eliminate duplicates S: 28 13.355 1.871 0.569 0.302 0.815 0.370 CB 1.340 T: 11 11.341 1.834 0.724 0.539 0.900 0.600 CA 1.213 U: 11 12.295 1.825 0.594 0.864 0.900 0.900 CB 1.089 11 residues pruned to eliminate duplicates V: 18 24.286 1.882 0.788 0.920 0.941 0.824 CB 1.310 18 residues pruned to eliminate duplicates W: 42 22.292 1.876 0.488 0.587 0.902 0.756 CB 1.272 33 residues pruned to eliminate duplicates X: 12 14.381 1.815 0.770 0.819 0.909 0.727 CB 1.126 12 residues pruned to eliminate duplicates Y: 29 14.722 1.916 0.311 0.466 0.857 0.429 CB 1.339 23 residues pruned to eliminate duplicates Z: 17 25.305 2.018 0.623 0.890 1.000 0.812 CB 1.389 17 residues pruned to eliminate duplicates Z: 11 12.414 1.858 0.543 0.925 1.000 0.900 CB 0.961 11 residues pruned to eliminate duplicates Z: 7 3.682 1.708 0.179 0.441 0.667 0.500 CB 1.189 Z: 16 21.311 1.929 0.791 0.863 0.867 0.733 CB 1.348 16 residues pruned to eliminate duplicates Z: 9 10.131 1.931 0.578 0.904 1.000 0.750 CB 0.838 9 residues pruned to eliminate duplicates Z: 17 24.529 1.906 0.545 0.919 1.000 0.938 CB 1.467 16 residues pruned to eliminate duplicates Z: 12 13.937 1.820 0.639 0.916 0.909 0.818 CB 1.095 12 residues pruned to eliminate duplicates Z: 11 14.662 1.858 0.694 0.696 0.900 0.600 CB 1.368 11 residues pruned to eliminate duplicates Z: 19 15.016 1.852 0.650 0.430 0.889 0.556 N 1.401 17 residues pruned to eliminate duplicates Z: 12 8.475 1.672 0.368 0.480 0.909 0.364 N 1.254 Z: 17 19.409 1.911 0.293 0.894 1.000 0.688 CB 1.408 17 residues pruned to eliminate duplicates Z: 18 36.526 2.060 1.001 0.905 1.000 0.882 CB 1.531 18 residues pruned to eliminate duplicates Z: 11 14.922 1.806 0.543 0.849 0.900 0.800 O 1.395 11 residues pruned to eliminate duplicates Z: 10 6.982 1.558 0.257 0.670 1.000 0.778 CA 1.016 Z: 20 19.535 1.800 0.750 0.874 1.000 0.842 CB 1.036 Z: 38 34.360 2.073 0.717 0.695 0.946 0.541 CB 1.403 38 residues pruned to eliminate duplicates Z: 19 19.407 1.836 0.708 0.787 1.000 0.778 CB 1.134 19 residues pruned to eliminate duplicates Z: 8 11.429 1.971 0.443 0.821 0.857 0.714 CB 1.342 8 residues pruned to eliminate duplicates Z: 10 4.955 1.763 0.765 0.480 0.778 0.667 CB 0.696 10 residues pruned to eliminate duplicates Z: 11 7.492 1.679 0.074 0.823 1.000 0.800 CB 0.993 11 residues pruned to eliminate duplicates Z: 24 14.663 1.927 0.464 0.571 0.870 0.522 CB 1.164 24 residues pruned to eliminate duplicates Z: 6 6.681 1.948 0.396 0.479 0.800 0.600 CA 1.403 6 residues pruned to eliminate duplicates Z: 42 33.947 1.989 0.811 0.622 0.976 0.683 CB 1.344 70 residues pruned to eliminate duplicates Z: 19 27.847 2.044 0.485 0.935 1.000 1.000 CB 1.507 19 residues pruned to eliminate duplicates Z: 14 12.468 1.739 0.554 0.885 1.000 0.846 CB 0.924 13 residues pruned to eliminate duplicates Z: 17 27.270 1.909 0.758 0.882 1.000 0.812 CB 1.470 17 residues pruned to eliminate duplicates Z: 17 26.885 1.998 0.867 0.899 0.938 0.875 CB 1.374 17 residues pruned to eliminate duplicates Z: 18 25.840 2.035 0.601 0.913 1.000 0.882 CB 1.361 18 residues pruned to eliminate duplicates Z: 45 20.737 1.930 0.430 0.491 0.864 0.500 CB 1.323 15 residues pruned to eliminate duplicates Z: 7 3.231 1.629 0.424 0.334 0.667 0.333 N 1.023 Z: 17 30.413 2.097 0.918 0.918 0.938 0.500 CB 1.422 17 residues pruned to eliminate duplicates Z: 7 9.276 1.675 0.457 0.836 0.833 0.500 CA 1.395 7 residues pruned to eliminate duplicates Z: 6 2.491 1.593 0.175 0.731 0.800 0.600 CB 0.604 Z: 28 17.138 1.860 0.454 0.613 0.889 0.519 CB 1.233 28 residues pruned to eliminate duplicates Z: 20 15.404 1.864 0.486 0.608 1.000 0.526 CB 1.152 20 residues pruned to eliminate duplicates Z: 12 13.414 1.853 0.521 0.902 0.909 0.909 CB 1.126 12 residues pruned to eliminate duplicates Z: 10 11.041 1.751 0.732 0.494 1.000 0.889 CB 1.221 10 residues pruned to eliminate duplicates Z: 17 18.067 1.913 0.447 0.884 1.000 0.812 CB 1.179 17 residues pruned to eliminate duplicates Z: 6 3.214 1.554 0.286 0.292 0.800 0.600 CB 1.135 Z: 7 9.266 1.689 0.579 0.848 0.833 0.833 CA 1.263 7 residues pruned to eliminate duplicates Z: 20 10.598 1.851 0.400 0.487 0.842 0.526 CB 1.129 19 residues pruned to eliminate duplicates Z: 19 19.398 1.860 0.612 0.840 1.000 0.667 CB 1.138 19 residues pruned to eliminate duplicates Z: 20 18.456 1.814 0.552 0.801 0.895 0.632 CB 1.292 20 residues pruned to eliminate duplicates Z: 36 14.169 1.833 0.327 0.451 0.886 0.400 CB 1.169 36 residues pruned to eliminate duplicates Z: 9 3.934 1.603 0.017 0.417 0.875 0.750 CB 1.063 9 residues pruned to eliminate duplicates Z: 17 25.694 1.968 0.668 0.936 1.000 0.812 CB 1.362 17 residues pruned to eliminate duplicates Z: 9 14.583 1.867 0.934 0.889 1.000 0.750 CB 1.028 9 residues pruned to eliminate duplicates Z: 14 17.085 1.845 0.617 0.871 1.000 0.692 CB 1.158 14 residues pruned to eliminate duplicates Z: 15 24.913 2.007 0.870 0.854 0.857 0.643 CB 1.529 15 residues pruned to eliminate duplicates Z: 20 32.836 1.953 0.768 0.839 1.000 0.895 CB 1.630 20 residues pruned to eliminate duplicates Z: 17 27.616 2.074 0.668 0.921 1.000 0.750 CB 1.405 17 residues pruned to eliminate duplicates Z: 17 27.354 2.057 0.735 0.906 0.938 0.812 CB 1.454 17 residues pruned to eliminate duplicates Z: 15 6.061 1.695 0.444 0.383 0.857 0.643 CB 0.875 15 residues pruned to eliminate duplicates Z: 8 11.162 1.562 0.530 0.846 1.000 1.000 CA 1.311 8 residues pruned to eliminate duplicates Z: 16 8.231 1.820 0.459 0.332 0.867 0.400 CB 1.110 23 residues pruned to eliminate duplicates Z: 6 9.391 1.722 0.404 0.832 1.000 0.600 CA 1.304 Z: 39 20.915 1.926 0.502 0.525 0.947 0.579 CB 1.208 39 residues pruned to eliminate duplicates Z: 14 10.707 1.780 0.627 0.875 0.923 0.846 CB 0.808 14 residues pruned to eliminate duplicates Z: 19 15.817 1.809 0.480 0.875 1.000 0.667 CB 1.012 19 residues pruned to eliminate duplicates Z: 14 6.008 1.709 0.447 0.242 0.769 0.385 CB 1.180 14 residues pruned to eliminate duplicates Z: 11 12.970 1.853 0.742 0.660 0.900 0.800 CB 1.217 11 residues pruned to eliminate duplicates Z: 34 18.385 1.833 0.652 0.576 0.788 0.606 CB 1.247 31 residues pruned to eliminate duplicates Z: 9 5.185 1.614 0.414 0.210 0.875 0.500 N 1.294 Z: 13 12.604 1.583 0.719 0.775 0.917 0.750 CB 1.145 13 residues pruned to eliminate duplicates Z: 23 16.398 1.937 0.746 0.656 0.909 0.591 CB 0.984 23 residues pruned to eliminate duplicates Z: 40 30.717 2.009 0.593 0.679 0.923 0.769 CB 1.413 40 residues pruned to eliminate duplicates Z: 37 21.371 1.856 0.654 0.529 0.889 0.611 CB 1.268 37 residues pruned to eliminate duplicates Z: 10 4.664 1.674 0.241 0.535 0.889 0.444 CB 0.814 Z: 20 20.839 1.797 0.646 0.831 0.947 0.842 CB 1.281 20 residues pruned to eliminate duplicates Z: 8 4.902 1.429 0.257 0.512 1.000 0.571 N 1.019 Z: 11 17.671 1.766 0.885 0.671 1.000 1.000 N 1.433 11 residues pruned to eliminate duplicates Z: 24 16.264 1.895 0.443 0.444 0.957 0.435 CB 1.373 21 residues pruned to eliminate duplicates Z: 8 2.319 1.724 0.185 0.422 0.714 0.571 CB 0.651 10 residues pruned to eliminate duplicates Z: 14 10.498 1.748 0.581 0.640 0.923 0.615 CB 1.001 14 residues pruned to eliminate duplicates Z: 6 2.476 1.379 0.436 0.294 1.000 0.600 CB 0.705 Z: 10 8.093 1.685 0.564 0.818 1.000 0.889 CB 0.777 10 residues pruned to eliminate duplicates Z: 9 4.155 1.298 0.431 0.400 1.000 0.500 CB 0.879 7 residues pruned to eliminate duplicates Z: 7 3.344 1.842 0.627 0.845 1.000 0.833 CB 0.339 7 residues pruned to eliminate duplicates Z: 9 14.624 1.599 1.099 0.814 0.875 0.625 CB 1.340 9 residues pruned to eliminate duplicates Z: 13 9.916 1.747 0.548 0.494 0.833 0.667 CB 1.277 13 residues pruned to eliminate duplicates Z: 19 16.091 1.834 0.304 0.897 1.000 0.889 CB 1.135 19 residues pruned to eliminate duplicates Z: 19 24.200 1.859 0.862 0.826 1.000 0.833 CB 1.243 19 residues pruned to eliminate duplicates Z: 20 20.962 1.767 0.795 0.788 0.947 0.684 CB 1.243 20 residues pruned to eliminate duplicates Z: 9 9.498 1.682 0.196 0.886 1.000 0.875 CB 1.204 9 residues pruned to eliminate duplicates Z: 35 30.304 2.064 0.768 0.616 0.971 0.529 CB 1.314 35 residues pruned to eliminate duplicates Z: 11 6.832 1.759 0.185 0.519 0.800 0.700 CB 1.272 11 residues pruned to eliminate duplicates Z: 15 14.069 1.915 0.531 0.667 0.929 0.571 CB 1.183 15 residues pruned to eliminate duplicates Z: 20 12.942 1.913 0.357 0.436 0.895 0.526 CB 1.366 20 residues pruned to eliminate duplicates Z: 10 5.540 1.838 0.098 0.521 0.889 0.444 CB 1.008 10 residues pruned to eliminate duplicates Z: 13 14.073 1.788 0.862 0.471 0.917 0.583 CB 1.370 13 residues pruned to eliminate duplicates Z: 7 10.040 1.873 1.592 0.761 1.000 0.833 CB 0.670 Z: 13 17.693 1.905 0.736 0.876 1.000 0.917 CB 1.122 13 residues pruned to eliminate duplicates Z: 17 7.028 1.654 0.481 0.286 0.812 0.500 CA 1.123 17 residues pruned to eliminate duplicates Z: 25 15.089 1.808 0.615 0.417 0.917 0.625 CB 1.255 25 residues pruned to eliminate duplicates Z: 18 20.539 2.049 0.264 0.932 1.000 0.882 CB 1.344 18 residues pruned to eliminate duplicates Z: 13 8.059 1.876 0.550 0.476 0.750 0.417 CB 1.092 13 residues pruned to eliminate duplicates 6 0.311 1.342 0.134 0.515 0.800 0.600 CB 0.113 ? Z: 10 7.275 1.760 0.172 0.827 0.889 0.667 CB 0.997 10 residues pruned to eliminate duplicates 6 1.852 1.525 0.190 0.335 0.600 0.400 CB 0.912 ? Z: 6 2.710 1.629 0.606 0.452 0.800 0.600 CB 0.609 Z: 39 14.750 1.801 0.410 0.392 0.842 0.447 CB 1.255 39 residues pruned to eliminate duplicates Z: 8 8.322 1.730 0.371 0.892 1.000 1.000 CB 0.952 8 residues pruned to eliminate duplicates Z: 14 10.443 1.919 0.238 0.467 0.923 0.769 CB 1.365 14 residues pruned to eliminate duplicates Z: 14 15.991 1.821 0.985 0.888 0.846 0.769 CB 1.045 14 residues pruned to eliminate duplicates Z: 11 8.648 1.638 0.558 0.522 0.900 0.600 CB 1.165 11 residues pruned to eliminate duplicates Z: 13 5.547 1.698 0.767 0.276 0.833 0.417 CB 0.826 Z: 9 2.453 1.732 0.010 0.353 0.625 0.375 CB 0.931 Z: 12 6.732 1.651 0.229 0.487 0.818 0.636 CB 1.238 13 residues pruned to eliminate duplicates Z: 15 28.908 1.909 1.054 0.899 1.000 0.857 CA 1.409 15 residues pruned to eliminate duplicates Z: 25 11.776 1.702 0.480 0.423 0.875 0.542 CB 1.181 24 residues pruned to eliminate duplicates Z: 71 23.145 1.864 0.507 0.488 0.829 0.443 CB 1.203 71 residues pruned to eliminate duplicates Z: 29 30.468 2.005 0.728 0.750 1.000 0.607 CB 1.329 29 residues pruned to eliminate duplicates Z: 6 3.649 1.472 0.413 0.407 0.800 0.400 CB 1.080 6 residues pruned to eliminate duplicates Z: 7 12.081 1.883 0.741 0.575 0.833 0.833 CB 1.679 7 residues pruned to eliminate duplicates Z: 6 8.541 1.663 0.711 0.698 1.000 1.000 CB 1.121 Z: 18 18.256 1.858 0.552 0.867 1.000 0.706 CB 1.123 18 residues pruned to eliminate duplicates Z: 7 7.445 1.448 0.610 0.790 0.833 0.667 N 1.213 7 residues pruned to eliminate duplicates Z: 9 2.017 1.542 0.134 0.352 0.875 0.500 CB 0.547 Z: 29 19.268 1.822 0.689 0.559 0.929 0.607 CB 1.203 29 residues pruned to eliminate duplicates Z: 13 15.419 1.691 0.940 0.823 0.917 0.500 CB 1.119 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.091 1.535 0.166 0.738 1.000 1.000 CB 1.229 5 residues pruned to eliminate duplicates Z: 6 7.852 1.665 0.272 0.651 1.000 1.000 CB 1.440 6 residues pruned to eliminate duplicates Z: 8 9.284 1.734 0.318 0.605 1.000 0.571 CB 1.389 8 residues pruned to eliminate duplicates Z: 21 28.409 2.025 0.811 0.821 1.000 0.750 CB 1.312 21 residues pruned to eliminate duplicates Z: 40 33.950 2.049 0.578 0.695 1.000 0.821 CB 1.406 40 residues pruned to eliminate duplicates Z: 15 16.180 1.914 0.468 0.599 1.000 0.571 CB 1.400 15 residues pruned to eliminate duplicates Z: 41 31.915 2.015 0.634 0.662 0.950 0.675 CB 1.389 41 residues pruned to eliminate duplicates Z: 19 23.330 1.955 0.695 0.662 1.000 0.444 CB 1.429 19 residues pruned to eliminate duplicates Z: 38 33.299 2.073 0.657 0.699 0.946 0.757 CB 1.406 38 residues pruned to eliminate duplicates Z: 38 34.641 2.065 0.701 0.701 0.973 0.811 CB 1.387 38 residues pruned to eliminate duplicates Z: 43 29.352 1.992 0.602 0.643 0.929 0.738 CB 1.336 43 residues pruned to eliminate duplicates Z: 42 31.404 2.008 0.589 0.667 0.976 0.732 CB 1.350 42 residues pruned to eliminate duplicates Z: 41 30.488 2.013 0.601 0.674 0.925 0.700 CB 1.377 41 residues pruned to eliminate duplicates Z: 41 33.092 2.033 0.637 0.669 0.950 0.825 CB 1.416 41 residues pruned to eliminate duplicates Z: 39 35.393 2.059 0.695 0.719 0.974 0.711 CB 1.387 39 residues pruned to eliminate duplicates Z: 40 37.030 2.064 0.767 0.701 1.000 0.692 CB 1.354 40 residues pruned to eliminate duplicates Z: 41 34.256 2.032 0.702 0.671 0.975 0.650 CB 1.371 41 residues pruned to eliminate duplicates Z: 41 33.614 2.030 0.766 0.679 0.975 0.725 CB 1.289 42 residues pruned to eliminate duplicates Z: 16 35.347 2.125 1.077 0.916 1.000 0.667 CB 1.461 16 residues pruned to eliminate duplicates Z: 54 34.061 1.970 0.644 0.630 0.962 0.623 CB 1.329 61 residues pruned to eliminate duplicates Z: 19 31.896 2.063 0.896 0.898 0.944 0.833 CB 1.455 19 residues pruned to eliminate duplicates Z: 41 35.457 2.070 0.716 0.653 0.950 0.675 CB 1.440 41 residues pruned to eliminate duplicates Z: 38 36.264 2.064 0.786 0.681 0.973 0.622 CB 1.409 38 residues pruned to eliminate duplicates Z: 40 31.328 2.043 0.688 0.666 0.949 0.641 CB 1.316 40 residues pruned to eliminate duplicates Z: 42 32.276 2.036 0.656 0.663 0.951 0.683 CB 1.352 42 residues pruned to eliminate duplicates Z: 38 34.242 2.058 0.736 0.667 0.946 0.757 CB 1.427 38 residues pruned to eliminate duplicates Z: 38 33.743 2.072 0.765 0.697 0.946 0.676 CB 1.339 38 residues pruned to eliminate duplicates Z: 39 36.905 2.039 0.791 0.694 0.974 0.632 CB 1.410 39 residues pruned to eliminate duplicates Z: 41 33.752 2.016 0.671 0.686 0.975 0.725 CB 1.371 41 residues pruned to eliminate duplicates Z: 38 36.920 2.076 0.772 0.685 0.973 0.676 CB 1.432 38 residues pruned to eliminate duplicates Z: 40 34.337 2.043 0.718 0.692 1.000 0.590 CB 1.314 40 residues pruned to eliminate duplicates Z: 41 31.723 2.026 0.710 0.660 0.925 0.550 CB 1.349 41 residues pruned to eliminate duplicates Z: 39 36.300 2.058 0.803 0.721 0.947 0.842 CB 1.373 39 residues pruned to eliminate duplicates Z: 51 38.846 1.995 0.797 0.662 0.940 0.580 CB 1.403 51 residues pruned to eliminate duplicates 6 0.997 1.470 0.614 0.298 0.800 0.200 CA 0.294 ? Z: 6 4.446 1.479 0.524 0.462 0.800 0.200 CA 1.146 6 residues pruned to eliminate duplicates Z: 9 7.826 1.765 0.348 0.886 1.000 0.875 CB 0.839 9 residues pruned to eliminate duplicates Z: 38 16.237 1.888 0.387 0.428 0.865 0.486 CB 1.270 38 residues pruned to eliminate duplicates Z: 30 15.344 1.933 0.322 0.467 0.966 0.448 CB 1.193 30 residues pruned to eliminate duplicates Z: 18 15.476 1.800 0.649 0.631 0.941 0.529 CB 1.188 18 residues pruned to eliminate duplicates Z: 29 15.425 1.922 0.396 0.502 0.857 0.536 CB 1.264 29 residues pruned to eliminate duplicates Z: 14 13.347 1.959 0.784 0.578 0.846 0.538 CB 1.162 14 residues pruned to eliminate duplicates Z: 30 14.769 1.914 0.383 0.468 0.862 0.655 CB 1.241 30 residues pruned to eliminate duplicates Z: 25 15.024 1.883 0.414 0.516 0.958 0.500 CB 1.183 25 residues pruned to eliminate duplicates Z: 13 10.975 1.923 0.443 0.610 0.917 0.500 CB 1.122 13 residues pruned to eliminate duplicates Z: 40 21.018 1.916 0.599 0.551 0.949 0.410 CB 1.102 40 residues pruned to eliminate duplicates Z: 50 17.946 1.886 0.430 0.448 0.857 0.388 CB 1.170 50 residues pruned to eliminate duplicates Z: 42 16.601 1.873 0.402 0.408 0.854 0.488 CB 1.274 42 residues pruned to eliminate duplicates Z: 15 9.434 1.813 0.335 0.381 0.786 0.429 CB 1.505 15 residues pruned to eliminate duplicates Z: 52 21.706 1.893 0.488 0.538 0.882 0.569 CB 1.178 52 residues pruned to eliminate duplicates Z: 9 6.737 1.810 0.463 0.428 0.750 0.500 CB 1.292 9 residues pruned to eliminate duplicates Z: 9 6.616 1.843 0.329 0.447 0.750 0.500 CB 1.345 9 residues pruned to eliminate duplicates Z: 9 5.560 1.855 0.428 0.385 0.625 0.500 CB 1.341 9 residues pruned to eliminate duplicates Z: 72 24.938 1.897 0.484 0.504 0.873 0.577 CB 1.199 72 residues pruned to eliminate duplicates Z: 24 16.526 1.868 0.563 0.546 0.957 0.522 CB 1.180 24 residues pruned to eliminate duplicates Z: 14 7.043 1.779 0.365 0.346 0.846 0.385 CA 1.124 14 residues pruned to eliminate duplicates Z: 31 17.513 1.907 0.402 0.463 0.900 0.533 CB 1.380 31 residues pruned to eliminate duplicates Z: 61 23.970 1.904 0.448 0.440 0.933 0.517 CB 1.280 61 residues pruned to eliminate duplicates Z: 29 16.728 1.978 0.376 0.442 0.857 0.536 CB 1.438 29 residues pruned to eliminate duplicates Z: 20 16.346 1.998 0.412 0.450 0.895 0.474 CB 1.563 20 residues pruned to eliminate duplicates Z: 27 15.439 1.903 0.504 0.512 0.846 0.500 CB 1.234 27 residues pruned to eliminate duplicates Z: 20 13.999 2.018 0.473 0.377 0.842 0.474 CB 1.463 20 residues pruned to eliminate duplicates Z: 18 15.690 1.997 0.563 0.444 0.882 0.471 CB 1.464 18 residues pruned to eliminate duplicates Z: 22 13.957 1.936 0.411 0.467 0.857 0.667 CB 1.345 22 residues pruned to eliminate duplicates Z: 6 3.749 1.773 0.287 0.313 0.800 0.400 N 1.130 6 residues pruned to eliminate duplicates Z: 19 16.695 2.037 0.595 0.384 0.944 0.333 CB 1.451 24 residues pruned to eliminate duplicates Z: 21 17.980 2.005 0.619 0.453 0.900 0.600 CB 1.445 21 residues pruned to eliminate duplicates Z: 22 17.202 1.985 0.532 0.421 0.905 0.524 CB 1.481 22 residues pruned to eliminate duplicates Z: 21 16.293 1.958 0.602 0.445 0.850 0.500 CB 1.446 21 residues pruned to eliminate duplicates Z: 63 27.266 1.952 0.531 0.490 0.903 0.452 CB 1.296 63 residues pruned to eliminate duplicates Z: 6 5.928 1.456 0.764 0.421 1.000 0.600 N 1.121 6 residues pruned to eliminate duplicates Z: 19 11.711 2.006 0.527 0.323 0.833 0.444 CB 1.314 19 residues pruned to eliminate duplicates Z: 20 11.217 1.906 0.553 0.374 0.737 0.316 CB 1.349 20 residues pruned to eliminate duplicates Z: 25 14.358 1.907 0.526 0.412 0.917 0.500 CB 1.205 20 residues pruned to eliminate duplicates Z: 17 23.296 1.955 0.596 0.907 1.000 0.812 CB 1.327 17 residues pruned to eliminate duplicates Z: 17 21.749 1.920 0.511 0.862 0.938 0.875 CB 1.469 17 residues pruned to eliminate duplicates Z: 16 26.331 2.002 0.686 0.895 0.933 0.867 CB 1.546 16 residues pruned to eliminate duplicates Z: 17 23.916 1.966 0.715 0.893 0.938 0.688 CB 1.358 17 residues pruned to eliminate duplicates Z: 16 27.403 1.984 0.813 0.903 1.000 0.867 CB 1.401 16 residues pruned to eliminate duplicates Z: 18 24.438 1.915 0.772 0.912 0.941 0.824 CB 1.314 17 residues pruned to eliminate duplicates Z: 15 27.577 2.035 0.810 0.864 0.929 0.714 CB 1.579 15 residues pruned to eliminate duplicates Z: 18 22.096 1.916 0.870 0.823 0.882 0.647 CB 1.281 18 residues pruned to eliminate duplicates Z: 16 32.641 2.001 1.008 0.916 1.000 0.867 CB 1.481 17 residues pruned to eliminate duplicates Z: 18 26.612 1.926 1.072 0.897 0.882 0.647 CB 1.313 17 residues pruned to eliminate duplicates Z: 17 26.816 1.926 0.878 0.887 0.938 0.750 CB 1.426 17 residues pruned to eliminate duplicates Z: 17 27.649 1.956 0.886 0.841 0.938 0.750 CB 1.491 17 residues pruned to eliminate duplicates Z: 16 28.910 2.020 0.739 0.897 1.000 0.800 CB 1.521 16 residues pruned to eliminate duplicates Z: 16 30.395 1.985 1.107 0.894 1.000 0.733 CB 1.346 16 residues pruned to eliminate duplicates Z: 28 16.886 1.776 0.551 0.486 0.889 0.556 CB 1.347 27 residues pruned to eliminate duplicates Z: 7 8.298 1.581 0.299 0.841 1.000 0.833 CB 1.230 7 residues pruned to eliminate duplicates Z: 6 8.239 1.804 0.462 0.797 0.800 0.400 CB 1.346 6 residues pruned to eliminate duplicates Z: 12 9.006 1.720 0.678 0.442 0.909 0.273 CB 1.099 12 residues pruned to eliminate duplicates Z: 8 9.587 1.733 0.534 0.545 1.000 0.714 CB 1.304 8 residues pruned to eliminate duplicates Z: 17 9.184 1.629 0.679 0.486 0.938 0.625 CB 0.909 17 residues pruned to eliminate duplicates Z: 11 5.034 1.661 0.918 0.309 0.700 0.300 CB 0.882 11 residues pruned to eliminate duplicates Z: 37 19.632 1.809 0.677 0.558 0.944 0.639 CB 1.079 37 residues pruned to eliminate duplicates Z: 35 12.070 1.791 0.509 0.377 0.794 0.500 CB 1.100 35 residues pruned to eliminate duplicates Z: 41 22.174 1.803 0.619 0.561 0.950 0.750 CB 1.192 41 residues pruned to eliminate duplicates Z: 22 15.641 1.739 0.593 0.641 0.952 0.667 CB 1.134 22 residues pruned to eliminate duplicates Z: 33 20.162 1.748 0.746 0.581 0.938 0.656 CB 1.153 33 residues pruned to eliminate duplicates Z: 26 15.099 1.804 0.664 0.500 0.880 0.480 CB 1.143 26 residues pruned to eliminate duplicates Z: 24 19.417 1.843 0.618 0.637 0.957 0.609 CB 1.248 24 residues pruned to eliminate duplicates Z: 29 23.134 1.855 0.694 0.629 1.000 0.750 CB 1.232 29 residues pruned to eliminate duplicates Z: 42 19.251 1.834 0.599 0.555 0.927 0.561 CB 1.048 42 residues pruned to eliminate duplicates Z: 40 21.594 1.836 0.727 0.487 0.897 0.564 CB 1.232 40 residues pruned to eliminate duplicates Z: 37 25.142 1.840 0.861 0.527 0.972 0.639 CB 1.225 37 residues pruned to eliminate duplicates Z: 31 25.692 1.907 0.868 0.634 0.933 0.667 CB 1.244 31 residues pruned to eliminate duplicates Z: 41 24.939 1.842 0.672 0.595 0.900 0.600 CB 1.299 41 residues pruned to eliminate duplicates Z: 32 17.038 1.813 0.688 0.501 0.903 0.516 CB 1.106 32 residues pruned to eliminate duplicates Z: 23 20.970 1.881 0.648 0.680 0.955 0.636 CB 1.281 23 residues pruned to eliminate duplicates Z: 26 18.941 1.807 0.707 0.608 0.960 0.760 CB 1.154 26 residues pruned to eliminate duplicates Z: 44 21.807 1.847 0.586 0.517 0.907 0.628 CB 1.231 44 residues pruned to eliminate duplicates Z: 32 24.874 1.900 0.724 0.595 0.968 0.710 CB 1.287 32 residues pruned to eliminate duplicates Z: 48 25.548 1.844 0.645 0.571 0.936 0.553 CB 1.226 48 residues pruned to eliminate duplicates Z: 31 17.687 1.794 0.707 0.494 0.933 0.533 CB 1.136 31 residues pruned to eliminate duplicates Z: 38 21.258 1.811 0.719 0.524 0.973 0.622 CB 1.126 38 residues pruned to eliminate duplicates Z: 39 25.754 1.877 0.676 0.571 0.921 0.632 CB 1.345 39 residues pruned to eliminate duplicates Z: 16 13.281 1.792 0.571 0.514 0.867 0.467 CB 1.386 16 residues pruned to eliminate duplicates Z: 44 21.870 1.765 0.665 0.523 0.907 0.558 CB 1.224 44 residues pruned to eliminate duplicates Z: 22 14.376 1.816 0.542 0.639 0.857 0.667 CB 1.148 22 residues pruned to eliminate duplicates Z: 16 8.968 1.699 0.672 0.341 0.733 0.267 N 1.322 16 residues pruned to eliminate duplicates Z: 20 17.371 1.894 0.746 0.488 0.842 0.579 CB 1.449 20 residues pruned to eliminate duplicates Z: 45 22.026 1.849 0.543 0.563 0.841 0.636 CB 1.302 45 residues pruned to eliminate duplicates Z: 23 14.304 1.808 0.551 0.389 0.864 0.500 CB 1.416 23 residues pruned to eliminate duplicates Z: 29 25.350 1.938 0.681 0.621 0.929 0.679 CB 1.414 29 residues pruned to eliminate duplicates Z: 26 17.608 1.829 0.716 0.624 0.880 0.360 CB 1.134 26 residues pruned to eliminate duplicates Z: 47 19.661 1.835 0.535 0.598 0.870 0.630 CB 1.078 47 residues pruned to eliminate duplicates Z: 13 8.778 1.846 0.220 0.741 0.917 0.833 CB 0.989 13 residues pruned to eliminate duplicates Z: 11 7.825 1.684 0.595 0.540 0.900 0.700 CB 0.985 11 residues pruned to eliminate duplicates Z: 11 6.428 1.771 0.439 0.521 0.700 0.600 CB 1.115 11 residues pruned to eliminate duplicates Z: 34 17.212 1.867 0.669 0.549 0.758 0.606 CB 1.210 34 residues pruned to eliminate duplicates Z: 40 14.681 1.787 0.366 0.507 0.897 0.641 CB 1.066 40 residues pruned to eliminate duplicates Z: 15 10.185 1.876 0.661 0.740 0.857 0.714 CB 0.822 15 residues pruned to eliminate duplicates Z: 14 12.429 1.884 0.777 0.822 0.923 0.769 CB 0.844 14 residues pruned to eliminate duplicates Z: 14 12.683 1.858 0.899 0.825 0.923 0.769 CB 0.815 14 residues pruned to eliminate duplicates Z: 25 18.103 1.923 0.748 0.608 0.917 0.583 CB 1.082 25 residues pruned to eliminate duplicates Z: 42 17.833 1.884 0.317 0.557 0.927 0.634 CB 1.146 42 residues pruned to eliminate duplicates Z: 26 16.153 1.952 0.503 0.570 0.880 0.480 CB 1.170 26 residues pruned to eliminate duplicates Z: 45 18.007 1.849 0.451 0.524 0.886 0.455 CB 1.115 45 residues pruned to eliminate duplicates Z: 7 6.140 1.873 0.945 0.692 0.833 0.500 CB 0.693 7 residues pruned to eliminate duplicates Z: 50 22.190 1.907 0.483 0.529 0.959 0.510 CB 1.135 50 residues pruned to eliminate duplicates Z: 26 18.363 1.920 0.765 0.607 0.880 0.600 CB 1.112 26 residues pruned to eliminate duplicates Z: 28 17.772 1.859 0.760 0.613 0.926 0.630 CB 1.014 28 residues pruned to eliminate duplicates Z: 28 16.681 1.894 0.565 0.521 0.926 0.519 CB 1.145 28 residues pruned to eliminate duplicates Z: 27 17.557 1.931 0.557 0.581 0.885 0.654 CB 1.198 27 residues pruned to eliminate duplicates Z: 28 16.747 1.906 0.462 0.587 0.889 0.667 CB 1.197 28 residues pruned to eliminate duplicates Z: 11 12.104 2.052 0.231 0.502 1.000 0.900 CB 1.513 11 residues pruned to eliminate duplicates Z: 25 14.411 1.906 0.656 0.544 0.833 0.375 CB 1.071 25 residues pruned to eliminate duplicates Z: 20 9.684 1.876 0.352 0.437 0.789 0.526 CB 1.184 20 residues pruned to eliminate duplicates Z: 23 12.595 1.858 0.334 0.458 0.864 0.500 CB 1.309 23 residues pruned to eliminate duplicates Z: 25 17.131 1.908 0.731 0.608 0.875 0.542 CB 1.092 25 residues pruned to eliminate duplicates Z: 22 16.451 1.930 0.528 0.521 0.857 0.571 CB 1.392 22 residues pruned to eliminate duplicates Z: 28 15.434 1.926 0.379 0.473 0.852 0.630 CB 1.350 28 residues pruned to eliminate duplicates Z: 9 9.156 1.822 0.465 0.577 0.875 0.750 CA 1.287 9 residues pruned to eliminate duplicates Z: 11 6.855 1.619 0.213 0.611 0.800 0.700 CB 1.241 11 residues pruned to eliminate duplicates Z: 21 10.052 1.769 0.605 0.330 0.900 0.550 CB 1.059 20 residues pruned to eliminate duplicates Z: 7 9.889 1.739 0.606 0.698 0.833 0.333 CB 1.449 8 residues pruned to eliminate duplicates Z: 8 11.197 1.790 0.877 0.624 0.857 0.429 CA 1.306 8 residues pruned to eliminate duplicates Z: 16 11.630 1.893 0.499 0.389 0.867 0.467 CB 1.373 16 residues pruned to eliminate duplicates Z: 21 11.030 1.817 0.473 0.387 0.850 0.450 CB 1.223 21 residues pruned to eliminate duplicates Z: 11 5.926 1.778 0.235 0.311 0.900 0.600 CB 1.170 11 residues pruned to eliminate duplicates Z: 9 8.103 1.887 0.321 0.466 0.875 0.625 CB 1.359 9 residues pruned to eliminate duplicates Z: 16 7.123 1.779 0.413 0.350 0.800 0.467 CB 1.076 16 residues pruned to eliminate duplicates Z: 13 6.040 1.779 0.332 0.304 0.833 0.583 CB 1.097 13 residues pruned to eliminate duplicates Z: 14 7.456 1.767 0.685 0.246 1.000 0.462 CB 0.931 14 residues pruned to eliminate duplicates Z: 11 9.588 1.854 0.682 0.434 0.900 0.600 CB 1.157 11 residues pruned to eliminate duplicates Z: 12 6.863 1.807 0.700 0.355 0.818 0.273 CB 0.964 12 residues pruned to eliminate duplicates Z: 11 7.386 1.800 0.632 0.383 0.800 0.400 N 1.126 11 residues pruned to eliminate duplicates Z: 11 8.312 1.854 0.596 0.426 0.800 0.400 CB 1.200 11 residues pruned to eliminate duplicates Z: 14 13.580 1.915 0.591 0.666 0.846 0.615 CB 1.253 14 residues pruned to eliminate duplicates Z: 14 11.738 1.826 0.599 0.630 0.769 0.615 CB 1.283 14 residues pruned to eliminate duplicates Z: 10 11.010 1.966 0.498 0.787 0.778 0.556 CB 1.245 10 residues pruned to eliminate duplicates Z: 26 13.955 1.817 0.507 0.526 0.840 0.640 CB 1.183 26 residues pruned to eliminate duplicates Z: 16 9.306 1.765 0.451 0.566 0.867 0.533 CB 1.016 16 residues pruned to eliminate duplicates Z: 16 11.958 1.867 0.529 0.564 0.800 0.400 CB 1.271 16 residues pruned to eliminate duplicates Z: 22 13.927 1.789 0.585 0.591 0.905 0.571 CB 1.086 22 residues pruned to eliminate duplicates Z: 25 13.223 1.821 0.527 0.508 0.833 0.542 CB 1.156 25 residues pruned to eliminate duplicates Z: 15 11.804 1.783 0.490 0.634 0.929 0.714 CB 1.128 15 residues pruned to eliminate duplicates Z: 26 12.738 1.767 0.517 0.441 0.840 0.560 CB 1.203 26 residues pruned to eliminate duplicates Z: 14 12.971 1.808 0.741 0.654 0.846 0.692 CB 1.171 14 residues pruned to eliminate duplicates Z: 29 18.220 1.904 0.520 0.630 0.821 0.714 CB 1.281 29 residues pruned to eliminate duplicates Z: 39 18.522 1.810 0.509 0.595 0.842 0.658 CB 1.193 39 residues pruned to eliminate duplicates Z: 27 20.313 1.946 0.543 0.675 0.923 0.654 CB 1.224 27 residues pruned to eliminate duplicates Z: 16 13.228 2.007 0.288 0.550 0.867 0.600 CB 1.452 16 residues pruned to eliminate duplicates Z: 36 16.638 1.882 0.374 0.530 0.857 0.600 CB 1.232 36 residues pruned to eliminate duplicates Z: 40 18.090 1.914 0.392 0.584 0.846 0.590 CB 1.185 40 residues pruned to eliminate duplicates Z: 18 12.673 1.954 0.363 0.531 0.882 0.529 CB 1.268 18 residues pruned to eliminate duplicates Z: 15 9.932 1.948 0.358 0.422 0.857 0.643 CB 1.270 15 residues pruned to eliminate duplicates Z: 25 20.345 1.947 0.519 0.643 0.958 0.708 CB 1.281 25 residues pruned to eliminate duplicates Z: 12 9.730 1.928 0.550 0.446 0.909 0.636 CB 1.142 12 residues pruned to eliminate duplicates Z: 18 12.359 1.888 0.316 0.531 0.941 0.647 CB 1.244 18 residues pruned to eliminate duplicates Z: 27 19.686 1.957 0.415 0.664 0.923 0.692 CB 1.297 27 residues pruned to eliminate duplicates Z: 27 20.051 1.961 0.587 0.627 0.923 0.769 CB 1.215 27 residues pruned to eliminate duplicates Z: 22 9.959 1.835 0.409 0.376 0.810 0.476 CB 1.185 22 residues pruned to eliminate duplicates Z: 31 18.857 1.907 0.504 0.645 0.867 0.600 CB 1.209 31 residues pruned to eliminate duplicates Z: 27 20.644 1.951 0.677 0.643 0.885 0.692 CB 1.223 28 residues pruned to eliminate duplicates Z: 6 5.986 1.621 0.521 0.701 0.800 0.400 CB 1.130 6 residues pruned to eliminate duplicates Z: 19 12.595 1.926 0.472 0.488 0.833 0.611 CB 1.273 19 residues pruned to eliminate duplicates 226 residues left after pruning, divided into chains as follows: A: 52 B: 16 C: 111 D: 47 CC for partial structure against native data = 35.43 % ------------------------------------------------------------------------------ Global autotracing cycle 6 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.618, Connect. = 0.761 for dens.mod. cycle 1 = 0.300, Contrast = 0.700, Connect. = 0.777 for dens.mod. cycle 2 = 0.300, Contrast = 0.824, Connect. = 0.799 for dens.mod. cycle 3 = 0.300, Contrast = 0.840, Connect. = 0.799 for dens.mod. cycle 4 = 0.300, Contrast = 0.852, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.855, Connect. = 0.800 for dens.mod. cycle 6 = 0.300, Contrast = 0.858, Connect. = 0.801 for dens.mod. cycle 7 = 0.300, Contrast = 0.858, Connect. = 0.802 for dens.mod. cycle 8 = 0.300, Contrast = 0.858, Connect. = 0.803 for dens.mod. cycle 9 = 0.300, Contrast = 0.856, Connect. = 0.803 for dens.mod. cycle 10 TimeTaking 63.97