++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:36:37 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: ./2pg4-2.2-parrot-noncs/2pg4-2.2-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2pg4-2.2-parrot-noncs/2pg4-2.2-parrot-noncs.ins Phases from ./2pg4-2.2-parrot-noncs/2pg4-2.2-parrot-noncs.phi Native data from ./2pg4-2.2-parrot-noncs/2pg4-2.2-parrot-noncs.hkl Listing output to ./2pg4-2.2-parrot-noncs/2pg4-2.2-parrot-noncs.lst Phases output to ./2pg4-2.2-parrot-noncs/2pg4-2.2-parrot-noncs.phs Poly-Ala trace output to ./2pg4-2.2-parrot-noncs/2pg4-2.2-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 4 21 2 Allowed origin shift code: 9 11724 Reflections read from file ./2pg4-2.2-parrot-noncs/2pg4-2.2-parrot-noncs.phi 11724 Reflections read from file ./2pg4-2.2-parrot-noncs/2pg4-2.2-parrot-noncs.hkl 11724 Unique data, highest resolution = 2.206 Angstroms Anisotropic scaling: intensities multiplied by 0.000037h^2 +0.000037k^2 -0.000453l^2 +0.000000kl +0.000000hl +0.000000hk 14 Reflections with d > 2.406 and 0 in range 2.406 > d > 2.206 added Density sharpening factor set to 0.44 Fourier grid = 256 x 256 x 25 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.679 = 0.208, Contrast = 0.054, Connect. = 0.607 for dens.mod. cycle 1 = 0.215, Contrast = 0.143, Connect. = 0.614 for dens.mod. cycle 2 = 0.224, Contrast = 0.237, Connect. = 0.675 for dens.mod. cycle 3 = 0.236, Contrast = 0.316, Connect. = 0.714 for dens.mod. cycle 4 = 0.246, Contrast = 0.365, Connect. = 0.733 for dens.mod. cycle 5 = 0.262, Contrast = 0.402, Connect. = 0.747 for dens.mod. cycle 6 = 0.281, Contrast = 0.427, Connect. = 0.754 for dens.mod. cycle 7 = 0.298, Contrast = 0.449, Connect. = 0.757 for dens.mod. cycle 8 = 0.300, Contrast = 0.471, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.496, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 902 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 209 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 10.924 1.598 0.455 0.830 0.889 0.778 CB 1.325 B: 15 9.571 1.646 0.609 0.853 1.000 0.857 CB 0.714 C: 7 7.902 1.496 0.445 0.842 1.000 1.000 CB 1.112 D: 6 2.950 1.680 0.072 0.296 0.800 0.600 CB 1.150 E: 8 7.033 1.680 0.179 0.824 0.857 0.571 CB 1.182 F: 10 11.867 1.632 0.413 0.834 1.000 0.889 O 1.286 10 residues pruned to eliminate duplicates G: 9 9.248 1.600 1.028 0.788 0.875 0.500 CB 0.894 H: 8 7.426 1.571 0.548 0.679 1.000 0.429 CB 0.979 8 residues pruned to eliminate duplicates I: 11 6.265 1.614 0.336 0.469 0.900 0.700 CB 1.053 J: 10 9.288 1.693 0.608 0.505 0.889 0.778 CB 1.273 11 residues pruned to eliminate duplicates K: 15 5.534 1.548 0.382 0.232 0.714 0.357 O 1.322 L: 13 6.512 1.715 0.177 0.290 0.833 0.417 CA 1.415 11 residues pruned to eliminate duplicates M: 6 7.650 1.561 0.787 0.818 0.800 0.800 CB 1.163 6 residues pruned to eliminate duplicates N: 15 7.185 1.610 0.865 0.812 0.786 0.571 CB 0.620 15 residues pruned to eliminate duplicates O: 8 3.279 1.387 0.315 0.454 0.714 0.714 N 0.997 P: 9 9.487 1.495 0.911 0.893 1.000 0.875 CB 0.843 Q: 7 10.899 1.486 0.724 0.896 1.000 0.667 CB 1.244 7 residues pruned to eliminate duplicates R: 9 10.479 1.705 0.182 0.858 1.000 0.875 CB 1.354 9 residues pruned to eliminate duplicates S: 11 13.129 1.526 0.515 0.903 1.000 0.900 CB 1.280 10 residues pruned to eliminate duplicates T: 9 4.237 1.586 0.035 0.299 0.875 0.625 O 1.305 U: 9 6.488 1.578 0.601 0.433 0.875 0.500 CB 1.112 9 residues pruned to eliminate duplicates V: 7 8.633 1.465 0.605 0.885 0.833 0.833 CA 1.299 7 residues pruned to eliminate duplicates W: 8 8.608 1.648 0.326 0.811 1.000 0.714 CB 1.136 7 residues pruned to eliminate duplicates X: 7 6.342 1.682 0.347 0.767 0.833 0.833 CB 1.083 7 residues pruned to eliminate duplicates Y: 16 6.235 1.664 0.403 0.286 0.800 0.467 CB 1.097 16 residues pruned to eliminate duplicates Z: 13 4.497 1.447 0.583 0.266 0.750 0.500 N 0.986 Z: 6 5.027 1.519 0.405 0.613 0.800 0.600 CB 1.184 Z: 14 7.540 1.559 0.585 0.530 0.692 0.385 CB 1.188 6 0.942 1.391 0.406 0.288 0.400 0.400 CB 0.683 ? Z: 7 5.433 1.425 0.487 0.758 1.000 0.833 CB 0.832 7 residues pruned to eliminate duplicates Z: 7 6.747 1.712 0.140 0.892 1.000 1.000 CB 1.013 7 residues pruned to eliminate duplicates Z: 8 4.217 1.537 0.817 0.593 0.714 0.571 CB 0.731 Z: 10 10.600 1.584 0.225 0.834 1.000 0.778 CB 1.365 9 residues pruned to eliminate duplicates Z: 8 5.091 1.477 0.216 0.864 0.857 0.857 CB 0.916 8 residues pruned to eliminate duplicates Z: 9 10.043 1.648 0.337 0.883 1.000 1.000 CB 1.165 9 residues pruned to eliminate duplicates Z: 11 8.506 1.522 0.205 0.861 1.000 0.700 CB 1.077 Z: 13 6.786 1.741 0.458 0.265 0.750 0.333 CB 1.346 22 residues pruned to eliminate duplicates Z: 18 15.315 1.607 0.774 0.845 0.941 0.529 CB 1.029 23 residues pruned to eliminate duplicates Z: 9 6.627 1.519 0.821 0.897 0.875 0.875 CB 0.693 9 residues pruned to eliminate duplicates Z: 15 10.798 1.389 0.732 0.926 0.929 0.857 CB 0.906 9 residues pruned to eliminate duplicates Z: 18 6.534 1.571 0.579 0.420 0.647 0.529 CB 1.073 19 residues pruned to eliminate duplicates Z: 8 3.753 1.483 0.731 0.449 0.571 0.571 N 1.019 10 residues pruned to eliminate duplicates Z: 13 9.987 1.478 0.513 0.865 1.000 0.583 CB 0.945 12 residues pruned to eliminate duplicates Z: 6 4.258 1.222 0.679 0.787 1.000 0.800 CB 0.721 Z: 6 7.735 1.606 0.671 0.747 1.000 0.600 CA 1.033 7 residues pruned to eliminate duplicates Z: 11 7.010 1.501 0.356 0.817 0.900 0.600 CB 0.918 11 residues pruned to eliminate duplicates Z: 10 10.130 1.587 0.152 0.897 1.000 1.000 C 1.322 10 residues pruned to eliminate duplicates Z: 9 6.522 1.201 0.937 0.788 1.000 0.250 N 0.770 9 residues pruned to eliminate duplicates Z: 9 5.701 1.517 0.160 0.867 0.875 0.750 CB 0.957 7 residues pruned to eliminate duplicates 7 1.874 1.546 -0.317 0.538 0.833 0.500 CB 0.837 ? Z: 9 7.764 1.602 0.229 0.812 0.875 0.625 O 1.214 11 residues pruned to eliminate duplicates Z: 6 3.628 1.682 0.482 0.836 1.000 0.800 CB 0.488 Z: 6 2.205 1.260 0.528 0.456 1.000 0.400 N 0.535 Z: 15 9.051 1.561 0.655 0.780 0.929 0.714 CB 0.788 15 residues pruned to eliminate duplicates Z: 7 4.494 1.407 0.600 0.564 1.000 0.667 CB 0.766 7 residues pruned to eliminate duplicates Z: 11 5.986 1.737 0.524 0.502 0.900 0.500 CB 0.793 11 residues pruned to eliminate duplicates Z: 9 4.278 1.464 0.438 0.757 0.875 0.750 CB 0.653 9 residues pruned to eliminate duplicates Z: 15 8.439 1.717 0.676 0.529 0.857 0.571 CB 0.889 13 residues pruned to eliminate duplicates Z: 8 6.204 1.548 0.866 0.562 0.857 0.571 CB 0.892 6 residues pruned to eliminate duplicates Z: 7 7.141 1.469 0.874 0.755 0.833 0.667 CB 1.012 Z: 7 2.541 1.239 0.760 0.256 0.667 0.167 N 0.943 Z: 10 8.066 1.523 0.443 0.718 0.778 0.556 N 1.290 10 residues pruned to eliminate duplicates 6 0.920 0.957 0.170 0.331 0.800 0.600 N 0.552 ? Z: 9 4.707 1.426 0.435 0.309 0.875 0.625 CB 1.149 10 residues pruned to eliminate duplicates Z: 6 2.132 1.480 0.260 0.312 0.600 0.400 CB 1.049 Z: 9 3.978 1.537 0.369 0.307 0.750 0.250 CB 1.103 Z: 12 5.067 1.361 1.028 0.688 0.636 0.545 CB 0.732 15 residues pruned to eliminate duplicates Z: 8 5.592 1.350 0.384 0.801 0.857 0.571 O 1.015 Z: 8 6.156 1.561 0.345 0.588 1.000 1.000 CB 1.019 8 residues pruned to eliminate duplicates Z: 18 6.769 1.571 0.486 0.281 0.765 0.294 N 1.178 11 residues pruned to eliminate duplicates Z: 8 2.883 1.274 0.211 0.479 0.857 0.429 CA 0.842 Z: 17 9.996 1.469 0.263 0.801 0.938 0.625 O 1.105 12 residues pruned to eliminate duplicates Z: 9 3.741 1.353 0.411 0.253 0.875 0.375 N 1.052 Z: 8 6.432 1.435 0.415 0.794 1.000 0.857 CA 0.925 8 residues pruned to eliminate duplicates Z: 11 5.220 1.546 0.126 0.279 0.900 0.800 O 1.352 11 residues pruned to eliminate duplicates Z: 14 8.057 1.386 1.139 0.913 0.923 0.692 CB 0.578 14 residues pruned to eliminate duplicates 6 1.750 1.416 0.219 0.291 0.600 0.400 CB 0.956 ? 139 residues left after pruning, divided into chains as follows: A: 16 B: 11 C: 15 D: 18 E: 16 F: 8 G: 17 H: 20 I: 18 CC for partial structure against native data = 31.62 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.448, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.527, Connect. = 0.759 for dens.mod. cycle 2 = 0.300, Contrast = 0.631, Connect. = 0.788 for dens.mod. cycle 3 = 0.300, Contrast = 0.641, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.648, Connect. = 0.793 for dens.mod. cycle 5 = 0.300, Contrast = 0.652, Connect. = 0.796 for dens.mod. cycle 6 = 0.300, Contrast = 0.655, Connect. = 0.796 for dens.mod. cycle 7 = 0.300, Contrast = 0.656, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.656, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.656, Connect. = 0.801 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 708 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 170 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 18.527 2.213 0.179 0.869 1.000 0.875 CB 1.835 B: 11 20.881 2.062 0.474 0.854 1.000 0.700 CB 1.605 9 residues pruned to eliminate duplicates C: 10 14.579 2.052 0.255 0.822 1.000 0.667 CA 1.427 D: 9 17.466 2.230 0.383 0.834 1.000 0.875 CB 1.501 10 residues pruned to eliminate duplicates E: 16 12.975 2.030 0.158 0.596 0.933 0.667 CB 1.393 16 residues pruned to eliminate duplicates F: 10 21.105 2.154 0.707 0.924 1.000 1.000 CB 1.344 10 residues pruned to eliminate duplicates G: 11 20.198 2.019 0.735 0.815 0.900 0.800 CB 1.541 9 residues pruned to eliminate duplicates H: 11 19.092 1.902 0.663 0.828 1.000 0.800 CB 1.437 11 residues pruned to eliminate duplicates I: 17 15.484 1.851 0.347 0.667 1.000 0.688 CB 1.331 J: 10 20.742 2.131 0.571 0.896 1.000 0.889 CB 1.480 11 residues pruned to eliminate duplicates K: 11 18.350 1.961 0.554 0.815 1.000 0.700 CB 1.447 10 residues pruned to eliminate duplicates L: 8 14.347 1.895 0.571 0.883 1.000 0.714 CA 1.317 M: 12 14.012 1.945 0.237 0.868 1.000 0.727 CB 1.283 11 residues pruned to eliminate duplicates N: 12 15.557 1.773 0.498 0.858 1.000 0.909 CB 1.300 12 residues pruned to eliminate duplicates O: 14 12.512 1.732 0.515 0.884 0.923 0.923 CB 1.035 P: 11 19.092 2.027 0.640 0.820 1.000 0.900 CB 1.376 13 residues pruned to eliminate duplicates Q: 20 21.928 1.718 0.744 0.858 1.000 0.684 CB 1.236 R: 12 14.061 1.949 0.256 0.830 1.000 0.636 CB 1.303 12 residues pruned to eliminate duplicates S: 19 15.678 2.103 0.466 0.353 0.889 0.500 CB 1.580 T: 20 23.779 1.914 0.496 0.900 1.000 0.842 CB 1.361 20 residues pruned to eliminate duplicates U: 19 24.112 1.956 0.584 0.889 1.000 0.833 CB 1.320 20 residues pruned to eliminate duplicates V: 6 13.279 1.963 0.585 0.868 1.000 1.000 CB 1.395 6 residues pruned to eliminate duplicates W: 14 14.745 2.035 0.629 0.317 1.000 0.615 CB 1.510 14 residues pruned to eliminate duplicates X: 11 19.700 2.135 0.558 0.841 1.000 0.700 CB 1.396 11 residues pruned to eliminate duplicates Y: 9 7.827 1.641 0.601 0.448 0.875 0.500 N 1.269 Z: 11 18.566 2.059 0.697 0.827 0.900 0.800 CB 1.408 10 residues pruned to eliminate duplicates Z: 16 24.046 1.929 0.646 0.886 1.000 0.867 CB 1.411 7 residues pruned to eliminate duplicates Z: 17 19.675 1.860 0.570 0.851 1.000 0.812 CB 1.246 17 residues pruned to eliminate duplicates Z: 9 14.334 1.806 0.606 0.872 1.000 0.750 CB 1.273 9 residues pruned to eliminate duplicates Z: 20 19.611 1.796 0.514 0.872 1.000 0.579 CB 1.205 14 residues pruned to eliminate duplicates Z: 7 10.957 2.033 0.478 0.738 1.000 0.833 CB 1.203 7 residues pruned to eliminate duplicates Z: 26 17.918 1.806 0.617 0.648 0.920 0.560 CB 1.162 26 residues pruned to eliminate duplicates Z: 15 17.852 1.810 0.820 0.814 1.000 0.714 CB 1.101 15 residues pruned to eliminate duplicates Z: 16 18.996 1.952 0.414 0.890 1.000 0.800 CB 1.278 16 residues pruned to eliminate duplicates Z: 19 22.211 1.957 0.508 0.901 1.000 0.722 CB 1.266 19 residues pruned to eliminate duplicates Z: 18 15.522 1.744 0.534 0.801 0.941 0.588 CB 1.149 17 residues pruned to eliminate duplicates Z: 41 29.997 2.097 0.558 0.594 0.950 0.675 CB 1.397 42 residues pruned to eliminate duplicates Z: 11 11.209 2.037 0.067 0.867 0.900 0.900 CB 1.325 11 residues pruned to eliminate duplicates Z: 24 17.917 1.916 0.636 0.692 0.870 0.652 CB 1.150 24 residues pruned to eliminate duplicates Z: 11 18.672 1.958 0.620 0.815 0.900 0.800 CB 1.573 11 residues pruned to eliminate duplicates Z: 16 20.127 1.860 0.569 0.830 1.000 0.733 CA 1.339 16 residues pruned to eliminate duplicates Z: 9 11.736 1.672 0.823 0.837 1.000 0.625 CB 1.018 9 residues pruned to eliminate duplicates Z: 21 19.196 1.799 0.558 0.835 0.950 0.700 CB 1.208 21 residues pruned to eliminate duplicates Z: 14 8.503 1.885 0.336 0.361 0.769 0.308 CB 1.414 14 residues pruned to eliminate duplicates Z: 23 15.429 2.001 0.666 0.327 0.955 0.591 CB 1.250 22 residues pruned to eliminate duplicates Z: 26 13.691 1.896 0.407 0.370 0.880 0.560 CB 1.340 25 residues pruned to eliminate duplicates Z: 16 17.717 1.900 0.352 0.873 1.000 0.867 CB 1.297 16 residues pruned to eliminate duplicates Z: 19 18.139 2.002 0.567 0.627 0.889 0.722 CB 1.359 15 residues pruned to eliminate duplicates Z: 10 15.077 1.733 0.808 0.894 1.000 1.000 CB 1.150 Z: 16 18.413 1.834 0.485 0.845 1.000 0.600 CB 1.298 16 residues pruned to eliminate duplicates Z: 19 22.282 1.810 0.517 0.869 1.000 0.833 CB 1.398 19 residues pruned to eliminate duplicates Z: 9 8.129 1.773 0.224 0.707 0.875 0.500 CB 1.254 9 residues pruned to eliminate duplicates Z: 19 16.086 1.961 0.595 0.646 0.833 0.667 CB 1.270 19 residues pruned to eliminate duplicates Z: 10 18.872 2.070 0.740 0.884 0.889 0.889 CB 1.419 10 residues pruned to eliminate duplicates Z: 19 21.792 1.913 0.599 0.912 0.944 0.722 CB 1.259 19 residues pruned to eliminate duplicates Z: 14 14.210 1.674 0.262 0.926 1.000 0.923 CB 1.309 14 residues pruned to eliminate duplicates Z: 12 10.272 1.651 0.447 0.566 0.909 0.545 CB 1.338 11 residues pruned to eliminate duplicates Z: 21 18.146 1.801 0.728 0.833 0.950 0.700 CB 1.030 21 residues pruned to eliminate duplicates Z: 8 18.355 2.216 0.392 0.865 1.000 0.857 CA 1.647 10 residues pruned to eliminate duplicates Z: 20 21.565 1.882 0.441 0.864 1.000 0.737 CB 1.338 19 residues pruned to eliminate duplicates Z: 9 14.767 1.865 0.819 0.909 1.000 1.000 CB 1.092 9 residues pruned to eliminate duplicates Z: 15 18.438 1.797 0.482 0.903 1.000 1.000 CB 1.318 Z: 18 21.264 1.791 0.739 0.882 1.000 0.824 CB 1.199 18 residues pruned to eliminate duplicates Z: 19 20.123 1.920 0.487 0.891 1.000 0.889 CB 1.194 19 residues pruned to eliminate duplicates Z: 11 11.919 1.856 0.240 0.907 1.000 1.000 CB 1.164 11 residues pruned to eliminate duplicates Z: 21 21.273 1.791 0.796 0.870 1.000 0.500 CB 1.079 20 residues pruned to eliminate duplicates Z: 21 15.594 1.771 0.546 0.798 0.900 0.650 CB 1.090 21 residues pruned to eliminate duplicates Z: 13 12.044 1.879 0.683 0.568 0.833 0.500 CB 1.235 11 residues pruned to eliminate duplicates Z: 19 22.473 1.926 0.545 0.854 1.000 0.833 CB 1.314 19 residues pruned to eliminate duplicates Z: 14 11.490 1.605 0.305 0.834 1.000 0.615 CB 1.140 10 residues pruned to eliminate duplicates Z: 12 12.498 1.999 0.457 0.432 0.909 0.455 CA 1.528 12 residues pruned to eliminate duplicates Z: 10 6.851 1.946 0.300 0.417 0.889 0.556 CB 1.108 10 residues pruned to eliminate duplicates Z: 19 24.757 1.943 0.658 0.876 0.944 0.667 CB 1.394 19 residues pruned to eliminate duplicates Z: 14 19.787 1.976 0.495 0.850 1.000 0.923 CA 1.377 14 residues pruned to eliminate duplicates Z: 14 18.320 1.808 0.780 0.904 1.000 0.692 CB 1.124 15 residues pruned to eliminate duplicates Z: 10 11.582 1.753 0.514 0.910 0.889 0.889 CB 1.161 9 residues pruned to eliminate duplicates Z: 15 12.817 2.136 0.190 0.702 0.857 0.714 CB 1.308 15 residues pruned to eliminate duplicates Z: 10 11.999 1.732 0.683 0.856 1.000 0.556 CB 1.012 10 residues pruned to eliminate duplicates Z: 8 18.006 2.105 0.390 0.841 1.000 0.857 CB 1.735 8 residues pruned to eliminate duplicates Z: 9 12.166 1.789 0.444 0.907 1.000 1.000 CB 1.183 9 residues pruned to eliminate duplicates Z: 12 11.198 1.960 0.670 0.367 1.000 0.545 CB 1.190 12 residues pruned to eliminate duplicates Z: 12 17.859 1.885 0.739 0.883 1.000 0.727 CB 1.188 12 residues pruned to eliminate duplicates Z: 13 10.225 1.998 0.582 0.509 0.833 0.667 CB 1.111 13 residues pruned to eliminate duplicates Z: 11 17.385 2.310 0.487 0.731 0.900 0.900 CB 1.444 11 residues pruned to eliminate duplicates Z: 28 15.860 1.896 0.477 0.387 0.815 0.519 CB 1.507 28 residues pruned to eliminate duplicates Z: 16 17.865 1.701 0.795 0.920 1.000 0.600 CB 1.064 14 residues pruned to eliminate duplicates Z: 8 12.328 1.527 0.733 0.865 1.000 0.857 CB 1.290 7 residues pruned to eliminate duplicates Z: 6 4.960 1.639 0.221 0.643 1.000 0.800 N 0.970 Z: 16 22.109 1.883 0.706 0.874 1.000 0.800 CB 1.293 16 residues pruned to eliminate duplicates Z: 9 6.897 1.508 0.455 0.877 1.000 0.500 CB 0.807 9 residues pruned to eliminate duplicates Z: 19 18.123 1.755 0.382 0.906 1.000 0.833 CB 1.253 21 residues pruned to eliminate duplicates Z: 21 17.979 1.804 0.645 0.859 0.950 0.600 CB 1.049 21 residues pruned to eliminate duplicates Z: 15 8.485 1.575 0.623 0.870 0.929 0.429 CB 0.697 10 residues pruned to eliminate duplicates Z: 18 16.735 1.977 0.528 0.667 0.882 0.529 CB 1.304 18 residues pruned to eliminate duplicates Z: 9 16.547 2.179 0.162 0.909 1.000 0.875 CB 1.641 9 residues pruned to eliminate duplicates Z: 20 18.051 1.739 0.353 0.856 1.000 0.789 CB 1.298 20 residues pruned to eliminate duplicates Z: 8 5.997 1.396 0.613 0.800 0.857 0.857 CB 0.904 Z: 38 26.867 1.869 0.676 0.685 0.973 0.622 CB 1.224 33 residues pruned to eliminate duplicates Z: 7 12.551 1.705 0.713 0.867 1.000 1.000 CB 1.283 8 residues pruned to eliminate duplicates Z: 13 14.451 1.524 0.495 0.874 1.000 0.583 CB 1.333 13 residues pruned to eliminate duplicates Z: 11 3.287 1.644 0.416 0.296 0.800 0.500 CB 0.701 Z: 8 10.251 1.789 0.341 0.849 1.000 0.714 CB 1.196 8 residues pruned to eliminate duplicates Z: 38 25.955 2.037 0.569 0.724 0.919 0.757 CB 1.188 36 residues pruned to eliminate duplicates Z: 20 21.367 1.882 0.374 0.900 1.000 0.789 CB 1.354 20 residues pruned to eliminate duplicates Z: 14 8.988 1.577 0.366 0.526 0.846 0.538 N 1.334 14 residues pruned to eliminate duplicates Z: 7 5.238 1.472 0.656 0.530 0.833 0.500 CB 1.023 Z: 13 9.857 1.603 0.613 0.482 0.917 0.500 CB 1.222 13 residues pruned to eliminate duplicates Z: 44 18.292 1.789 0.589 0.384 0.814 0.535 CB 1.363 44 residues pruned to eliminate duplicates Z: 16 15.956 1.641 0.872 0.845 0.933 0.533 CB 1.068 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 19 13.314 1.814 0.486 0.680 0.944 0.722 CB 1.045 19 residues pruned to eliminate duplicates Z: 17 13.027 1.841 0.351 0.613 0.938 0.750 CB 1.255 17 residues pruned to eliminate duplicates Z: 7 10.367 2.096 0.326 0.742 1.000 0.667 CB 1.226 7 residues pruned to eliminate duplicates Z: 17 13.616 1.813 0.578 0.695 0.875 0.625 CB 1.138 17 residues pruned to eliminate duplicates Z: 10 5.913 1.897 0.282 0.374 0.778 0.333 CB 1.192 9 residues pruned to eliminate duplicates Z: 8 9.615 1.701 0.416 0.734 0.857 0.571 CB 1.426 8 residues pruned to eliminate duplicates Z: 16 9.167 1.808 0.366 0.472 0.733 0.400 CB 1.344 17 residues pruned to eliminate duplicates Z: 11 14.677 1.601 0.550 0.886 1.000 0.600 CB 1.350 11 residues pruned to eliminate duplicates Z: 16 9.722 1.841 0.522 0.548 0.733 0.467 CB 1.166 16 residues pruned to eliminate duplicates Z: 16 9.897 1.838 0.317 0.507 0.800 0.400 CB 1.311 15 residues pruned to eliminate duplicates Z: 12 10.809 1.588 0.589 0.840 0.909 0.636 CB 1.060 11 residues pruned to eliminate duplicates Z: 13 11.010 1.652 0.764 0.797 0.833 0.583 CB 1.009 13 residues pruned to eliminate duplicates Z: 13 14.345 1.841 0.456 0.756 0.917 0.833 CB 1.342 13 residues pruned to eliminate duplicates Z: 12 10.675 1.867 0.239 0.652 0.818 0.818 CB 1.475 12 residues pruned to eliminate duplicates Z: 18 17.155 2.001 0.615 0.619 0.882 0.529 CB 1.304 18 residues pruned to eliminate duplicates Z: 18 16.507 2.011 0.538 0.636 0.882 0.706 CB 1.291 18 residues pruned to eliminate duplicates Z: 32 28.941 1.942 0.772 0.729 0.935 0.581 CB 1.314 31 residues pruned to eliminate duplicates Z: 12 17.167 1.752 0.672 0.861 1.000 0.727 CB 1.299 12 residues pruned to eliminate duplicates Z: 11 16.176 2.035 0.454 0.818 0.900 0.900 CB 1.458 11 residues pruned to eliminate duplicates Z: 7 2.480 1.746 0.503 0.099 0.667 0.333 CB 0.966 7 residues pruned to eliminate duplicates Z: 18 17.782 2.027 0.619 0.628 0.941 0.765 CB 1.237 18 residues pruned to eliminate duplicates Z: 14 15.163 1.821 0.265 0.915 1.000 1.000 CB 1.291 14 residues pruned to eliminate duplicates Z: 33 24.505 1.930 0.496 0.570 0.969 0.594 CB 1.448 36 residues pruned to eliminate duplicates Z: 14 18.112 1.805 0.622 0.908 1.000 0.923 CB 1.219 14 residues pruned to eliminate duplicates Z: 33 21.692 1.915 0.654 0.493 0.875 0.656 CB 1.393 33 residues pruned to eliminate duplicates Z: 42 28.042 1.924 0.668 0.598 0.951 0.585 CB 1.307 42 residues pruned to eliminate duplicates Z: 15 15.892 1.743 0.404 0.890 1.000 0.857 CB 1.249 15 residues pruned to eliminate duplicates Z: 33 20.407 1.924 0.410 0.504 0.906 0.625 CB 1.461 33 residues pruned to eliminate duplicates Z: 37 23.688 1.872 0.640 0.540 0.917 0.639 CB 1.349 37 residues pruned to eliminate duplicates Z: 32 18.828 1.770 0.596 0.565 0.903 0.516 CB 1.244 32 residues pruned to eliminate duplicates Z: 25 17.328 1.847 0.404 0.626 0.958 0.625 CB 1.264 25 residues pruned to eliminate duplicates Z: 14 17.423 1.770 0.615 0.931 1.000 0.692 CB 1.181 14 residues pruned to eliminate duplicates Z: 34 25.223 1.927 0.683 0.566 0.970 0.576 CB 1.309 35 residues pruned to eliminate duplicates Z: 17 18.771 1.743 0.697 0.929 1.000 0.750 CB 1.111 17 residues pruned to eliminate duplicates Z: 6 5.906 1.885 0.353 0.458 1.000 0.600 CA 1.082 13 residues pruned to eliminate duplicates Z: 23 23.041 1.971 0.609 0.786 0.955 0.818 CB 1.262 23 residues pruned to eliminate duplicates Z: 22 19.734 2.000 0.559 0.713 0.905 0.571 CB 1.258 22 residues pruned to eliminate duplicates Z: 35 23.744 2.053 0.494 0.636 0.912 0.765 CB 1.282 35 residues pruned to eliminate duplicates Z: 14 10.391 2.021 0.324 0.542 0.846 0.462 CB 1.222 14 residues pruned to eliminate duplicates Z: 22 18.170 1.943 0.502 0.622 0.952 0.667 CB 1.272 22 residues pruned to eliminate duplicates Z: 63 37.294 2.067 0.569 0.605 0.952 0.597 CB 1.390 63 residues pruned to eliminate duplicates Z: 31 15.559 1.939 0.452 0.505 0.867 0.667 CB 1.159 29 residues pruned to eliminate duplicates Z: 18 22.121 1.990 0.459 0.893 1.000 0.824 CB 1.326 18 residues pruned to eliminate duplicates Z: 22 21.493 2.019 0.519 0.785 0.952 0.810 CB 1.250 22 residues pruned to eliminate duplicates Z: 20 17.480 2.067 0.435 0.753 0.895 0.632 CB 1.206 20 residues pruned to eliminate duplicates Z: 53 24.855 2.008 0.403 0.536 0.865 0.635 CB 1.365 60 residues pruned to eliminate duplicates Z: 20 19.783 2.020 0.495 0.668 1.000 0.895 CB 1.288 20 residues pruned to eliminate duplicates Z: 33 19.806 2.043 0.421 0.608 0.875 0.562 CB 1.245 33 residues pruned to eliminate duplicates 6 1.847 1.532 -0.003 0.289 1.000 0.400 CA 0.686 ? Z: 20 17.234 2.015 0.280 0.745 0.947 0.842 CB 1.299 20 residues pruned to eliminate duplicates Z: 16 16.718 1.941 0.470 0.813 0.867 0.733 CA 1.330 16 residues pruned to eliminate duplicates Z: 9 11.261 1.832 0.388 0.722 1.000 0.500 CA 1.282 9 residues pruned to eliminate duplicates Z: 16 15.551 2.066 0.307 0.534 0.867 0.600 CB 1.660 16 residues pruned to eliminate duplicates Z: 29 27.762 2.108 0.530 0.706 1.000 0.714 CB 1.350 29 residues pruned to eliminate duplicates Z: 24 22.944 2.057 0.493 0.652 0.913 0.652 CB 1.481 24 residues pruned to eliminate duplicates Z: 29 24.308 2.068 0.508 0.709 0.893 0.679 CB 1.364 29 residues pruned to eliminate duplicates Z: 48 24.053 2.001 0.428 0.459 0.894 0.574 CB 1.433 48 residues pruned to eliminate duplicates Z: 51 30.293 1.972 0.564 0.659 0.900 0.640 CB 1.332 51 residues pruned to eliminate duplicates Z: 29 20.286 2.039 0.416 0.708 0.786 0.607 CB 1.398 29 residues pruned to eliminate duplicates Z: 10 12.579 1.946 0.365 0.672 1.000 0.667 CB 1.347 10 residues pruned to eliminate duplicates Z: 10 15.257 1.918 0.870 0.651 0.889 0.667 CB 1.386 10 residues pruned to eliminate duplicates Z: 10 15.022 1.945 0.773 0.643 0.889 0.667 CB 1.430 10 residues pruned to eliminate duplicates Z: 31 19.788 1.924 0.479 0.523 0.933 0.600 CB 1.330 31 residues pruned to eliminate duplicates 6 1.646 1.475 0.723 0.400 0.800 0.400 CB 0.402 ? Z: 8 11.666 1.837 0.896 0.766 0.857 0.714 CB 1.167 8 residues pruned to eliminate duplicates Z: 10 8.843 1.780 0.764 0.627 0.889 0.444 CB 0.938 10 residues pruned to eliminate duplicates Z: 11 7.579 1.738 0.817 0.609 0.700 0.400 CB 0.977 11 residues pruned to eliminate duplicates Z: 18 12.269 1.642 0.691 0.615 0.824 0.529 CB 1.167 11 residues pruned to eliminate duplicates Z: 11 12.421 1.737 0.650 0.882 0.800 0.600 CB 1.240 11 residues pruned to eliminate duplicates Z: 9 15.342 1.890 0.674 0.916 1.000 0.875 CB 1.211 9 residues pruned to eliminate duplicates Z: 18 14.672 1.977 0.450 0.558 0.941 0.588 CB 1.246 18 residues pruned to eliminate duplicates Z: 26 17.030 1.956 0.542 0.573 0.800 0.600 CB 1.316 26 residues pruned to eliminate duplicates Z: 15 13.484 2.162 0.350 0.575 0.857 0.643 CB 1.341 15 residues pruned to eliminate duplicates Z: 45 25.107 2.023 0.520 0.525 0.886 0.727 CB 1.355 45 residues pruned to eliminate duplicates Z: 16 14.215 2.084 0.376 0.528 0.800 0.667 CB 1.556 16 residues pruned to eliminate duplicates Z: 14 12.048 2.142 0.228 0.611 0.846 0.692 CB 1.352 14 residues pruned to eliminate duplicates Z: 14 13.191 2.182 0.372 0.653 0.846 0.769 CB 1.253 14 residues pruned to eliminate duplicates Z: 15 15.373 2.119 0.442 0.583 0.857 0.714 CB 1.449 15 residues pruned to eliminate duplicates Z: 13 18.204 2.262 0.543 0.645 0.917 0.833 CB 1.434 13 residues pruned to eliminate duplicates Z: 13 17.443 2.237 0.488 0.656 0.917 0.750 CB 1.428 13 residues pruned to eliminate duplicates Z: 24 20.896 2.040 0.585 0.653 0.913 0.783 CB 1.280 24 residues pruned to eliminate duplicates Z: 17 15.133 2.112 0.557 0.505 0.875 0.688 CB 1.309 17 residues pruned to eliminate duplicates Z: 16 18.734 2.130 0.553 0.534 0.867 0.600 CB 1.632 16 residues pruned to eliminate duplicates Z: 16 20.122 1.845 0.728 0.882 0.933 0.667 CB 1.264 16 residues pruned to eliminate duplicates Z: 31 24.104 1.943 0.502 0.741 0.933 0.633 CB 1.302 31 residues pruned to eliminate duplicates Z: 29 19.448 1.837 0.582 0.620 0.893 0.536 CB 1.265 29 residues pruned to eliminate duplicates Z: 21 14.191 1.845 0.458 0.706 0.900 0.550 CB 1.087 21 residues pruned to eliminate duplicates Z: 32 15.038 1.747 0.459 0.570 0.871 0.548 CB 1.137 32 residues pruned to eliminate duplicates Z: 30 21.497 1.846 0.570 0.610 0.966 0.586 CB 1.285 30 residues pruned to eliminate duplicates Z: 32 28.616 1.943 0.664 0.715 0.935 0.516 CB 1.399 32 residues pruned to eliminate duplicates Z: 24 16.197 1.766 0.575 0.575 0.913 0.348 CB 1.237 24 residues pruned to eliminate duplicates Z: 32 24.434 1.930 0.658 0.673 0.871 0.548 CB 1.342 32 residues pruned to eliminate duplicates Z: 26 14.746 1.780 0.565 0.625 0.920 0.520 CB 1.023 26 residues pruned to eliminate duplicates Z: 27 18.278 1.896 0.493 0.673 0.885 0.538 CB 1.220 27 residues pruned to eliminate duplicates Z: 24 14.469 1.729 0.397 0.570 0.913 0.565 CB 1.279 24 residues pruned to eliminate duplicates Z: 28 22.131 1.901 0.575 0.698 0.926 0.741 CB 1.283 28 residues pruned to eliminate duplicates Z: 23 15.139 1.674 0.351 0.657 0.955 0.636 CB 1.292 23 residues pruned to eliminate duplicates Z: 31 25.440 1.956 0.676 0.701 0.900 0.567 CB 1.311 32 residues pruned to eliminate duplicates Z: 22 19.603 1.769 0.754 0.747 0.952 0.429 CB 1.161 22 residues pruned to eliminate duplicates Z: 33 21.036 1.904 0.530 0.621 0.875 0.438 CB 1.301 33 residues pruned to eliminate duplicates Z: 30 18.583 2.004 0.585 0.393 0.862 0.586 CB 1.411 30 residues pruned to eliminate duplicates Z: 23 12.559 1.943 0.640 0.281 0.818 0.409 CB 1.315 23 residues pruned to eliminate duplicates Z: 15 14.065 2.023 0.539 0.370 1.000 0.643 CB 1.389 15 residues pruned to eliminate duplicates Z: 22 18.748 1.998 0.672 0.454 0.905 0.667 CB 1.419 22 residues pruned to eliminate duplicates Z: 11 4.687 1.835 0.379 0.258 0.700 0.600 CB 1.104 11 residues pruned to eliminate duplicates Z: 9 8.060 1.976 0.623 0.314 0.750 0.375 CB 1.456 9 residues pruned to eliminate duplicates Z: 8 8.262 2.080 0.556 0.320 0.857 0.286 CB 1.374 8 residues pruned to eliminate duplicates Z: 9 5.772 1.929 0.315 0.259 0.750 0.375 CB 1.413 9 residues pruned to eliminate duplicates Z: 21 17.189 2.015 0.599 0.364 0.900 0.500 CB 1.534 21 residues pruned to eliminate duplicates Z: 22 14.301 1.998 0.563 0.279 0.857 0.524 CB 1.497 22 residues pruned to eliminate duplicates Z: 21 10.912 1.948 0.500 0.235 0.800 0.550 CB 1.420 21 residues pruned to eliminate duplicates Z: 22 17.742 2.002 0.718 0.436 0.905 0.476 CB 1.329 22 residues pruned to eliminate duplicates Z: 12 6.129 1.946 0.680 0.411 0.636 0.455 CB 0.976 12 residues pruned to eliminate duplicates Z: 28 20.414 1.940 0.795 0.415 0.852 0.481 CB 1.447 28 residues pruned to eliminate duplicates Z: 8 4.762 1.499 0.511 0.342 0.857 0.714 CB 1.101 169 residues left after pruning, divided into chains as follows: A: 24 B: 86 C: 22 D: 37 CC for partial structure against native data = 43.40 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.467, Connect. = 0.757 for dens.mod. cycle 1 = 0.300, Contrast = 0.534, Connect. = 0.779 for dens.mod. cycle 2 = 0.300, Contrast = 0.644, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.649, Connect. = 0.803 for dens.mod. cycle 4 = 0.300, Contrast = 0.659, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.660, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 0.665, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.665, Connect. = 0.806 for dens.mod. cycle 8 = 0.300, Contrast = 0.666, Connect. = 0.807 for dens.mod. cycle 9 = 0.300, Contrast = 0.666, Connect. = 0.806 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 701 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 188 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 20.782 2.131 0.616 0.868 1.000 0.667 CB 1.470 B: 11 18.335 2.013 0.517 0.837 0.900 0.500 CB 1.579 10 residues pruned to eliminate duplicates C: 10 22.962 2.133 0.469 0.876 1.000 0.889 CB 1.775 11 residues pruned to eliminate duplicates D: 12 14.380 1.862 0.381 0.847 0.909 0.818 CB 1.377 E: 10 17.126 2.125 0.324 0.829 0.889 0.667 CB 1.717 9 residues pruned to eliminate duplicates F: 12 15.611 1.851 0.521 0.848 0.909 0.727 CB 1.365 12 residues pruned to eliminate duplicates G: 10 14.891 2.078 0.503 0.805 0.778 0.667 CA 1.565 10 residues pruned to eliminate duplicates H: 11 14.934 1.991 0.389 0.783 0.900 0.800 CA 1.479 11 residues pruned to eliminate duplicates I: 10 19.854 2.167 0.525 0.838 1.000 0.889 CA 1.496 12 residues pruned to eliminate duplicates J: 12 15.921 1.862 0.358 0.795 1.000 0.636 CA 1.466 11 residues pruned to eliminate duplicates K: 11 18.206 2.030 0.443 0.798 0.900 0.600 CA 1.682 11 residues pruned to eliminate duplicates L: 18 15.976 1.924 0.444 0.765 0.882 0.765 CB 1.250 M: 16 23.424 1.964 0.773 0.868 0.933 0.867 CB 1.360 N: 10 22.481 2.149 0.594 0.875 1.000 1.000 CB 1.592 11 residues pruned to eliminate duplicates O: 19 20.776 1.772 0.791 0.843 0.944 0.722 CB 1.217 18 residues pruned to eliminate duplicates P: 10 16.035 2.208 0.139 0.866 1.000 0.667 CB 1.556 10 residues pruned to eliminate duplicates Q: 7 18.705 1.877 0.952 0.880 1.000 0.833 CB 1.511 7 residues pruned to eliminate duplicates R: 40 34.817 2.145 0.657 0.612 0.949 0.692 CB 1.488 27 residues pruned to eliminate duplicates S: 19 21.804 1.846 0.689 0.886 0.944 0.778 CB 1.259 T: 9 20.016 2.299 0.336 0.905 1.000 0.625 CB 1.639 9 residues pruned to eliminate duplicates U: 19 24.423 2.027 0.471 0.900 0.944 0.833 CB 1.460 V: 9 13.961 1.703 0.539 0.825 1.000 0.750 CB 1.422 9 residues pruned to eliminate duplicates W: 19 16.003 1.908 0.321 0.723 0.944 0.722 CB 1.296 18 residues pruned to eliminate duplicates X: 10 18.328 1.860 0.886 0.867 0.889 0.778 CA 1.434 Y: 15 20.935 1.772 0.684 0.913 1.000 0.857 CB 1.327 10 residues pruned to eliminate duplicates Z: 11 20.544 2.055 0.510 0.896 1.000 0.900 CB 1.499 11 residues pruned to eliminate duplicates Z: 11 18.987 1.918 0.668 0.829 1.000 0.800 CA 1.411 11 residues pruned to eliminate duplicates Z: 20 15.209 1.890 0.419 0.722 0.895 0.632 CB 1.190 20 residues pruned to eliminate duplicates Z: 19 23.679 1.968 0.531 0.901 0.944 0.722 CB 1.400 19 residues pruned to eliminate duplicates Z: 11 10.437 1.983 0.388 0.312 1.000 0.700 CB 1.478 3 residues pruned to eliminate duplicates Z: 11 14.797 1.895 0.210 0.899 0.900 0.900 CA 1.621 11 residues pruned to eliminate duplicates Z: 9 7.363 1.833 0.346 0.532 0.875 0.625 CA 1.169 Z: 12 12.771 2.011 0.143 0.862 1.000 0.727 CB 1.230 11 residues pruned to eliminate duplicates Z: 16 13.975 1.723 0.482 0.880 1.000 0.867 CB 1.023 11 residues pruned to eliminate duplicates Z: 12 14.439 1.757 0.379 0.841 0.909 0.727 CB 1.474 12 residues pruned to eliminate duplicates Z: 39 26.584 2.038 0.567 0.621 0.921 0.711 CB 1.308 44 residues pruned to eliminate duplicates Z: 12 16.380 1.826 0.575 0.849 0.909 0.818 CB 1.399 12 residues pruned to eliminate duplicates Z: 13 17.021 1.837 0.362 0.860 1.000 0.750 CB 1.443 13 residues pruned to eliminate duplicates Z: 13 18.574 1.837 0.481 0.883 1.000 0.917 CB 1.425 13 residues pruned to eliminate duplicates Z: 23 20.945 1.970 0.697 0.401 0.955 0.500 CB 1.554 23 residues pruned to eliminate duplicates Z: 17 17.708 1.720 0.600 0.861 1.000 0.812 CB 1.182 17 residues pruned to eliminate duplicates Z: 16 22.682 1.972 0.745 0.907 0.933 0.600 CB 1.296 16 residues pruned to eliminate duplicates Z: 16 13.613 1.714 0.381 0.874 1.000 0.933 CB 1.081 16 residues pruned to eliminate duplicates Z: 6 3.655 1.557 0.312 0.504 0.800 0.400 N 0.996 6 residues pruned to eliminate duplicates Z: 20 21.308 1.943 0.580 0.893 0.842 0.632 CB 1.358 20 residues pruned to eliminate duplicates Z: 63 40.237 2.082 0.558 0.674 0.968 0.694 CB 1.387 63 residues pruned to eliminate duplicates Z: 21 20.892 1.872 0.445 0.808 0.950 0.650 CB 1.389 21 residues pruned to eliminate duplicates Z: 11 16.933 1.909 0.456 0.834 1.000 0.800 CA 1.443 11 residues pruned to eliminate duplicates Z: 16 19.580 1.929 0.459 0.854 1.000 0.800 CB 1.327 16 residues pruned to eliminate duplicates Z: 17 22.522 1.896 0.652 0.851 1.000 0.812 CB 1.330 17 residues pruned to eliminate duplicates Z: 16 20.929 1.918 0.839 0.887 0.933 0.400 CB 1.183 16 residues pruned to eliminate duplicates Z: 8 8.434 1.707 0.722 0.825 0.857 0.714 CB 0.955 8 residues pruned to eliminate duplicates Z: 10 17.658 1.971 0.615 0.790 1.000 0.778 N 1.433 10 residues pruned to eliminate duplicates Z: 21 22.225 1.887 0.594 0.861 1.000 0.650 CB 1.214 21 residues pruned to eliminate duplicates Z: 9 6.530 1.864 0.499 0.395 0.750 0.250 CB 1.230 Z: 54 28.810 1.995 0.636 0.538 0.906 0.509 CB 1.290 54 residues pruned to eliminate duplicates Z: 13 6.202 1.538 0.630 0.417 0.917 0.417 CB 0.849 Z: 6 10.047 1.835 0.298 0.872 1.000 0.800 CB 1.375 Z: 19 24.514 1.997 0.536 0.844 0.944 0.667 CB 1.484 22 residues pruned to eliminate duplicates Z: 19 20.441 1.997 0.303 0.870 0.944 0.722 CB 1.431 19 residues pruned to eliminate duplicates Z: 53 32.946 1.995 0.563 0.678 0.981 0.750 CB 1.268 33 residues pruned to eliminate duplicates Z: 15 18.211 1.914 0.383 0.904 1.000 0.857 CA 1.310 15 residues pruned to eliminate duplicates Z: 15 12.247 1.770 0.574 0.839 0.857 0.786 CB 1.024 Z: 17 14.888 1.712 0.501 0.897 1.000 0.875 CB 1.036 17 residues pruned to eliminate duplicates Z: 37 27.608 2.004 0.765 0.535 0.917 0.528 CB 1.370 37 residues pruned to eliminate duplicates Z: 8 11.187 1.503 0.695 0.769 1.000 0.429 O 1.308 6 residues pruned to eliminate duplicates Z: 18 13.317 1.663 0.454 0.898 1.000 0.941 CB 0.956 18 residues pruned to eliminate duplicates Z: 15 20.365 1.790 0.716 0.892 0.929 0.643 CA 1.371 15 residues pruned to eliminate duplicates Z: 15 10.261 1.945 0.401 0.420 0.857 0.429 CB 1.277 15 residues pruned to eliminate duplicates Z: 16 17.079 1.760 0.429 0.914 1.000 0.800 CB 1.240 13 residues pruned to eliminate duplicates Z: 15 23.607 1.920 0.655 0.923 1.000 0.929 CB 1.396 17 residues pruned to eliminate duplicates Z: 17 20.537 2.123 0.600 0.577 0.938 0.625 CB 1.496 17 residues pruned to eliminate duplicates Z: 16 16.830 1.773 0.396 0.919 1.000 0.867 CB 1.238 16 residues pruned to eliminate duplicates Z: 17 24.793 1.801 0.801 0.851 1.000 0.875 CB 1.414 17 residues pruned to eliminate duplicates Z: 17 12.830 1.681 0.323 0.890 1.000 0.750 CB 1.038 17 residues pruned to eliminate duplicates Z: 22 18.671 2.012 0.506 0.739 0.762 0.571 CB 1.424 22 residues pruned to eliminate duplicates Z: 19 21.806 1.822 0.759 0.891 0.944 0.667 CB 1.221 19 residues pruned to eliminate duplicates Z: 6 6.070 1.512 0.188 0.862 1.000 1.000 CA 1.109 5 residues pruned to eliminate duplicates Z: 14 13.999 1.646 0.479 0.840 0.923 0.538 CB 1.290 14 residues pruned to eliminate duplicates Z: 17 17.554 1.737 0.698 0.909 0.938 0.750 CB 1.126 16 residues pruned to eliminate duplicates Z: 15 21.334 1.785 0.812 0.891 0.929 0.643 CB 1.365 16 residues pruned to eliminate duplicates Z: 13 13.709 1.791 0.272 0.885 1.000 0.917 CB 1.254 13 residues pruned to eliminate duplicates Z: 8 14.467 1.649 0.621 0.891 1.000 0.857 CB 1.471 8 residues pruned to eliminate duplicates Z: 16 17.867 1.764 0.508 0.902 1.000 0.867 CB 1.236 17 residues pruned to eliminate duplicates Z: 14 20.036 1.824 0.698 0.907 0.923 0.769 CB 1.381 14 residues pruned to eliminate duplicates Z: 15 16.342 1.760 0.645 0.916 1.000 0.714 CB 1.065 15 residues pruned to eliminate duplicates Z: 20 18.037 1.806 0.368 0.830 0.947 0.579 CB 1.329 20 residues pruned to eliminate duplicates Z: 52 33.944 2.058 0.519 0.634 0.941 0.627 CB 1.425 52 residues pruned to eliminate duplicates Z: 8 5.867 1.793 0.707 0.719 0.714 0.571 CB 0.832 8 residues pruned to eliminate duplicates Z: 32 19.137 1.848 0.607 0.457 0.903 0.548 CB 1.339 37 residues pruned to eliminate duplicates Z: 16 17.070 1.738 0.550 0.903 1.000 0.933 CB 1.166 18 residues pruned to eliminate duplicates Z: 22 20.432 1.727 0.743 0.799 0.905 0.429 CB 1.260 22 residues pruned to eliminate duplicates Z: 10 23.300 2.205 0.506 0.913 1.000 0.778 CB 1.656 10 residues pruned to eliminate duplicates Z: 19 13.996 1.901 0.301 0.732 0.944 0.611 CB 1.146 19 residues pruned to eliminate duplicates Z: 7 4.380 1.632 0.145 0.495 0.833 0.500 CB 1.153 7 residues pruned to eliminate duplicates Z: 15 16.088 1.783 0.396 0.936 1.000 0.929 CB 1.203 15 residues pruned to eliminate duplicates Z: 10 18.072 2.167 0.221 0.893 1.000 0.889 CA 1.635 11 residues pruned to eliminate duplicates Z: 15 22.473 2.041 0.522 0.900 1.000 0.714 CB 1.381 14 residues pruned to eliminate duplicates Z: 20 18.138 2.035 0.537 0.440 1.000 0.632 CB 1.416 20 residues pruned to eliminate duplicates Z: 12 19.283 1.846 0.600 0.906 1.000 0.818 CB 1.400 12 residues pruned to eliminate duplicates Z: 13 5.752 1.727 0.227 0.343 0.833 0.500 CB 1.115 13 residues pruned to eliminate duplicates Z: 70 38.535 2.035 0.578 0.635 0.957 0.710 CB 1.331 35 residues pruned to eliminate duplicates Z: 16 14.803 1.739 0.524 0.905 1.000 0.933 CB 1.026 16 residues pruned to eliminate duplicates Z: 15 8.572 1.753 0.626 0.480 0.786 0.571 CB 1.044 15 residues pruned to eliminate duplicates Z: 19 15.716 1.672 0.413 0.897 0.944 0.833 CB 1.189 19 residues pruned to eliminate duplicates Z: 11 15.583 1.896 0.600 0.777 0.900 0.700 CB 1.413 11 residues pruned to eliminate duplicates Z: 16 18.906 1.740 0.624 0.927 1.000 0.867 CB 1.210 16 residues pruned to eliminate duplicates Z: 19 11.941 1.860 0.308 0.675 0.833 0.611 CB 1.181 19 residues pruned to eliminate duplicates Z: 58 40.047 2.080 0.660 0.678 0.965 0.667 CB 1.352 58 residues pruned to eliminate duplicates Z: 14 21.314 2.156 0.476 0.704 0.923 0.615 CA 1.671 14 residues pruned to eliminate duplicates Z: 18 22.012 2.029 0.523 0.880 1.000 0.882 CB 1.251 18 residues pruned to eliminate duplicates Z: 17 18.004 1.847 0.425 0.840 0.938 0.750 CA 1.361 17 residues pruned to eliminate duplicates Z: 18 19.522 1.868 0.541 0.851 0.882 0.765 CB 1.380 18 residues pruned to eliminate duplicates Z: 6 5.243 1.691 0.143 0.862 1.000 0.800 CB 0.890 6 residues pruned to eliminate duplicates Z: 16 17.815 1.762 0.567 0.906 1.000 0.867 CB 1.184 16 residues pruned to eliminate duplicates Z: 20 14.273 1.921 0.504 0.586 0.895 0.632 CB 1.167 20 residues pruned to eliminate duplicates Z: 8 15.488 1.947 0.450 0.805 1.000 0.571 CA 1.589 Z: 6 10.968 1.607 0.743 0.838 1.000 0.800 N 1.309 5 residues pruned to eliminate duplicates Z: 26 21.198 1.985 0.511 0.645 0.920 0.520 CB 1.342 26 residues pruned to eliminate duplicates Z: 15 18.842 1.970 0.608 0.596 0.929 0.500 CB 1.563 15 residues pruned to eliminate duplicates Z: 8 3.619 1.657 0.354 0.232 0.714 0.429 CB 1.167 Z: 28 15.112 1.865 0.409 0.484 0.852 0.556 CB 1.321 36 residues pruned to eliminate duplicates Z: 17 25.770 1.828 0.816 0.895 1.000 0.750 CA 1.391 17 residues pruned to eliminate duplicates Z: 13 15.075 1.825 0.507 0.894 1.000 0.833 CB 1.135 13 residues pruned to eliminate duplicates Z: 14 13.695 1.656 0.719 0.900 1.000 0.692 CB 0.954 14 residues pruned to eliminate duplicates Z: 37 26.264 2.093 0.557 0.711 0.889 0.528 CB 1.247 37 residues pruned to eliminate duplicates Z: 14 11.970 1.746 0.414 0.804 0.846 0.615 CB 1.218 14 residues pruned to eliminate duplicates Z: 16 15.924 1.756 0.710 0.914 1.000 0.733 CB 0.968 16 residues pruned to eliminate duplicates Z: 8 2.330 1.417 0.213 0.270 0.857 0.429 CB 0.776 Z: 10 19.135 1.845 0.862 0.859 0.889 0.667 CB 1.537 10 residues pruned to eliminate duplicates Z: 9 14.996 2.214 0.188 0.857 1.000 0.875 CB 1.486 9 residues pruned to eliminate duplicates Z: 12 14.013 1.870 0.772 0.363 0.909 0.545 CA 1.626 12 residues pruned to eliminate duplicates Z: 13 14.636 1.814 0.327 0.917 0.917 0.917 CB 1.352 13 residues pruned to eliminate duplicates Z: 15 17.636 1.745 0.466 0.875 1.000 0.643 CB 1.340 15 residues pruned to eliminate duplicates Z: 6 5.503 1.568 0.457 0.838 1.000 0.800 CB 0.805 6 residues pruned to eliminate duplicates Z: 16 16.070 1.754 0.561 0.922 1.000 1.000 CB 1.065 16 residues pruned to eliminate duplicates Z: 16 18.604 1.723 0.706 0.917 1.000 0.733 CB 1.153 16 residues pruned to eliminate duplicates Z: 16 15.980 1.830 0.288 0.843 0.933 0.800 CA 1.396 16 residues pruned to eliminate duplicates Z: 16 17.361 1.762 0.669 0.897 1.000 0.867 CB 1.092 16 residues pruned to eliminate duplicates Z: 7 6.059 1.588 -0.058 0.869 1.000 0.667 CA 1.207 7 residues pruned to eliminate duplicates Z: 19 21.636 1.794 0.438 0.880 1.000 0.778 CA 1.431 20 residues pruned to eliminate duplicates Z: 16 18.157 1.863 0.536 0.899 1.000 0.800 CB 1.171 16 residues pruned to eliminate duplicates Z: 8 2.298 1.291 0.335 0.233 0.714 0.286 N 0.962 Z: 18 11.733 2.007 0.384 0.310 0.882 0.471 CB 1.434 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 21 15.277 1.906 0.416 0.728 0.900 0.800 CB 1.144 20 residues pruned to eliminate duplicates Z: 6 4.851 1.710 0.544 0.243 0.800 0.600 CA 1.383 6 residues pruned to eliminate duplicates Z: 23 12.849 1.839 0.285 0.698 0.864 0.864 CB 1.121 23 residues pruned to eliminate duplicates Z: 16 15.657 1.983 0.370 0.789 0.933 0.733 CB 1.237 17 residues pruned to eliminate duplicates Z: 19 15.029 1.760 0.438 0.828 1.000 0.833 CB 1.054 19 residues pruned to eliminate duplicates Z: 17 17.007 1.924 0.407 0.820 0.938 0.875 CB 1.270 17 residues pruned to eliminate duplicates Z: 19 13.703 1.617 0.322 0.853 1.000 0.833 CB 1.116 19 residues pruned to eliminate duplicates Z: 16 16.618 1.983 0.413 0.802 0.933 0.667 CB 1.261 16 residues pruned to eliminate duplicates Z: 18 15.182 1.916 0.339 0.741 0.941 0.706 CB 1.229 18 residues pruned to eliminate duplicates Z: 19 14.770 1.897 0.439 0.677 0.944 0.778 CB 1.148 19 residues pruned to eliminate duplicates Z: 18 15.976 1.911 0.516 0.778 0.941 0.706 CB 1.112 18 residues pruned to eliminate duplicates Z: 22 14.832 1.835 0.369 0.729 0.905 0.667 CB 1.158 22 residues pruned to eliminate duplicates Z: 21 15.667 1.910 0.332 0.753 0.950 0.750 CB 1.157 21 residues pruned to eliminate duplicates Z: 20 18.680 1.926 0.492 0.778 0.947 0.579 CB 1.232 20 residues pruned to eliminate duplicates Z: 21 19.471 1.926 0.461 0.755 1.000 0.850 CB 1.232 21 residues pruned to eliminate duplicates Z: 20 18.545 1.907 0.525 0.800 1.000 0.895 CB 1.125 20 residues pruned to eliminate duplicates Z: 11 7.087 1.618 0.446 0.578 0.900 0.500 CB 0.987 11 residues pruned to eliminate duplicates Z: 7 7.394 1.579 0.337 0.822 1.000 0.833 CB 1.081 7 residues pruned to eliminate duplicates Z: 22 12.822 1.816 0.537 0.717 0.810 0.619 CB 1.017 22 residues pruned to eliminate duplicates Z: 65 40.176 2.073 0.691 0.644 0.938 0.703 CB 1.336 65 residues pruned to eliminate duplicates Z: 68 35.060 2.042 0.573 0.606 0.896 0.746 CB 1.347 68 residues pruned to eliminate duplicates Z: 25 23.085 1.940 0.597 0.748 0.917 0.583 CB 1.330 22 residues pruned to eliminate duplicates Z: 14 13.137 1.994 0.203 0.728 0.923 0.846 CB 1.341 16 residues pruned to eliminate duplicates Z: 13 14.019 1.915 0.332 0.698 0.917 0.750 CB 1.445 13 residues pruned to eliminate duplicates Z: 64 40.568 2.093 0.633 0.667 0.952 0.651 CB 1.345 64 residues pruned to eliminate duplicates Z: 23 21.943 2.051 0.426 0.772 0.909 0.773 CB 1.383 23 residues pruned to eliminate duplicates Z: 51 35.730 2.037 0.649 0.717 0.920 0.660 CB 1.343 51 residues pruned to eliminate duplicates Z: 22 22.283 2.054 0.492 0.788 0.905 0.714 CB 1.361 22 residues pruned to eliminate duplicates Z: 24 22.182 2.000 0.512 0.749 0.913 0.739 CB 1.342 24 residues pruned to eliminate duplicates Z: 22 18.857 2.100 0.223 0.757 0.905 0.762 CB 1.409 22 residues pruned to eliminate duplicates Z: 21 18.681 2.101 0.213 0.795 0.950 0.750 CB 1.333 21 residues pruned to eliminate duplicates Z: 30 19.163 1.986 0.413 0.656 0.862 0.655 CB 1.273 30 residues pruned to eliminate duplicates Z: 65 37.616 2.091 0.477 0.675 0.953 0.719 CB 1.359 65 residues pruned to eliminate duplicates Z: 22 20.122 2.043 0.487 0.777 0.905 0.667 CB 1.251 22 residues pruned to eliminate duplicates Z: 36 27.542 2.105 0.504 0.722 0.971 0.629 CB 1.239 36 residues pruned to eliminate duplicates Z: 22 21.473 2.034 0.462 0.797 0.952 0.857 CB 1.277 22 residues pruned to eliminate duplicates Z: 6 14.291 1.846 0.917 0.866 1.000 0.800 CB 1.322 6 residues pruned to eliminate duplicates Z: 24 23.383 2.047 0.663 0.762 0.957 0.870 CB 1.187 24 residues pruned to eliminate duplicates Z: 40 26.624 2.017 0.524 0.721 0.897 0.821 CB 1.265 40 residues pruned to eliminate duplicates Z: 65 41.184 2.092 0.604 0.684 0.938 0.688 CB 1.382 65 residues pruned to eliminate duplicates Z: 65 38.532 2.082 0.559 0.672 0.938 0.688 CB 1.350 65 residues pruned to eliminate duplicates Z: 56 38.034 2.082 0.560 0.683 0.964 0.709 CB 1.386 56 residues pruned to eliminate duplicates Z: 48 29.663 2.024 0.486 0.656 0.894 0.660 CB 1.392 48 residues pruned to eliminate duplicates Z: 63 40.145 2.077 0.615 0.660 0.968 0.726 CB 1.354 63 residues pruned to eliminate duplicates Z: 47 30.047 2.012 0.522 0.693 0.913 0.717 CB 1.329 47 residues pruned to eliminate duplicates Z: 36 29.223 2.122 0.533 0.767 0.914 0.714 CB 1.311 36 residues pruned to eliminate duplicates Z: 80 36.144 1.990 0.478 0.600 0.937 0.608 CB 1.342 96 residues pruned to eliminate duplicates Z: 67 36.906 2.020 0.607 0.612 0.955 0.667 CB 1.319 67 residues pruned to eliminate duplicates Z: 41 24.458 2.005 0.549 0.649 0.850 0.725 CB 1.275 41 residues pruned to eliminate duplicates Z: 21 22.361 2.074 0.657 0.707 0.950 0.600 CB 1.269 21 residues pruned to eliminate duplicates Z: 39 26.428 2.022 0.504 0.695 0.947 0.737 CB 1.246 39 residues pruned to eliminate duplicates Z: 44 33.953 2.068 0.633 0.660 0.953 0.698 CB 1.386 44 residues pruned to eliminate duplicates Z: 49 33.985 2.057 0.650 0.559 0.958 0.667 CB 1.424 49 residues pruned to eliminate duplicates Z: 40 33.653 2.121 0.607 0.618 0.974 0.590 CB 1.451 40 residues pruned to eliminate duplicates Z: 73 35.291 2.042 0.531 0.598 0.903 0.597 CB 1.342 73 residues pruned to eliminate duplicates Z: 42 30.420 2.090 0.542 0.627 0.951 0.732 CB 1.374 42 residues pruned to eliminate duplicates Z: 63 40.304 2.081 0.593 0.663 0.968 0.629 CB 1.372 63 residues pruned to eliminate duplicates Z: 30 24.488 2.008 0.545 0.581 0.966 0.552 CB 1.403 30 residues pruned to eliminate duplicates Z: 39 26.382 2.013 0.566 0.477 0.921 0.658 CB 1.509 39 residues pruned to eliminate duplicates Z: 50 29.536 2.048 0.551 0.522 0.939 0.673 CB 1.385 50 residues pruned to eliminate duplicates Z: 46 34.618 2.085 0.603 0.612 0.956 0.622 CB 1.453 46 residues pruned to eliminate duplicates Z: 39 30.485 2.120 0.465 0.641 0.947 0.816 CB 1.473 39 residues pruned to eliminate duplicates Z: 47 33.204 2.028 0.701 0.566 0.935 0.587 CB 1.424 47 residues pruned to eliminate duplicates Z: 48 33.558 2.047 0.622 0.589 0.936 0.638 CB 1.445 48 residues pruned to eliminate duplicates Z: 64 39.569 2.101 0.651 0.649 0.937 0.683 CB 1.336 64 residues pruned to eliminate duplicates Z: 40 28.497 2.081 0.580 0.576 0.897 0.667 CB 1.437 40 residues pruned to eliminate duplicates Z: 37 30.362 2.045 0.713 0.604 0.944 0.694 CB 1.386 37 residues pruned to eliminate duplicates Z: 70 38.689 2.056 0.580 0.619 0.942 0.623 CB 1.360 70 residues pruned to eliminate duplicates Z: 30 22.433 2.014 0.806 0.384 0.862 0.414 CB 1.503 30 residues pruned to eliminate duplicates Z: 64 37.685 2.080 0.596 0.673 0.921 0.698 CB 1.325 64 residues pruned to eliminate duplicates Z: 64 33.410 2.027 0.588 0.581 0.905 0.556 CB 1.337 64 residues pruned to eliminate duplicates Z: 23 11.605 1.957 0.270 0.298 0.909 0.591 CB 1.373 23 residues pruned to eliminate duplicates Z: 63 37.036 2.079 0.537 0.625 0.968 0.677 CB 1.352 63 residues pruned to eliminate duplicates Z: 10 12.191 2.137 0.383 0.440 0.889 0.667 CB 1.645 10 residues pruned to eliminate duplicates Z: 17 12.873 1.956 0.666 0.327 0.938 0.562 CB 1.274 17 residues pruned to eliminate duplicates Z: 33 20.970 1.927 0.607 0.477 0.906 0.531 CB 1.352 22 residues pruned to eliminate duplicates Z: 6 3.906 1.680 0.180 0.302 1.000 0.600 CA 1.099 6 residues pruned to eliminate duplicates Z: 22 14.694 1.949 0.450 0.362 0.952 0.524 CB 1.382 22 residues pruned to eliminate duplicates Z: 48 36.280 2.068 0.643 0.626 0.979 0.638 CB 1.413 48 residues pruned to eliminate duplicates Z: 23 14.074 1.927 0.476 0.356 0.909 0.364 CB 1.356 23 residues pruned to eliminate duplicates Z: 72 37.476 2.029 0.531 0.587 0.930 0.662 CB 1.417 72 residues pruned to eliminate duplicates Z: 79 32.628 1.981 0.580 0.548 0.897 0.590 CB 1.255 79 residues pruned to eliminate duplicates Z: 25 16.686 1.935 0.710 0.367 0.833 0.375 CB 1.424 25 residues pruned to eliminate duplicates Z: 31 16.630 1.853 0.582 0.438 0.900 0.567 CB 1.227 31 residues pruned to eliminate duplicates Z: 42 28.049 2.000 0.528 0.462 0.951 0.561 CB 1.566 42 residues pruned to eliminate duplicates Z: 18 16.630 2.027 0.573 0.358 1.000 0.471 CB 1.474 18 residues pruned to eliminate duplicates Z: 37 25.100 2.002 0.480 0.501 0.972 0.694 CB 1.451 37 residues pruned to eliminate duplicates Z: 15 14.077 1.885 0.344 0.648 1.000 0.786 CB 1.293 15 residues pruned to eliminate duplicates Z: 21 16.929 1.903 0.424 0.579 1.000 0.600 CB 1.295 21 residues pruned to eliminate duplicates Z: 35 26.906 1.942 0.650 0.571 0.941 0.559 CB 1.428 34 residues pruned to eliminate duplicates Z: 14 18.067 1.840 0.523 0.917 1.000 0.846 CB 1.262 14 residues pruned to eliminate duplicates Z: 33 23.604 1.926 0.637 0.546 0.906 0.594 CB 1.396 33 residues pruned to eliminate duplicates Z: 16 18.614 1.743 0.597 0.924 1.000 0.733 CB 1.213 16 residues pruned to eliminate duplicates Z: 13 14.216 1.849 0.749 0.710 0.917 0.583 CB 1.144 13 residues pruned to eliminate duplicates Z: 58 40.846 2.039 0.646 0.631 0.965 0.632 CB 1.477 58 residues pruned to eliminate duplicates Z: 14 13.887 1.840 0.584 0.676 0.923 0.769 CB 1.218 14 residues pruned to eliminate duplicates Z: 83 41.993 1.983 0.509 0.629 0.963 0.695 CB 1.424 83 residues pruned to eliminate duplicates Z: 48 31.527 1.927 0.526 0.634 0.936 0.596 CB 1.473 48 residues pruned to eliminate duplicates Z: 17 15.566 1.829 0.384 0.755 0.938 0.750 CB 1.306 17 residues pruned to eliminate duplicates Z: 34 21.311 1.931 0.538 0.553 0.939 0.636 CB 1.263 34 residues pruned to eliminate duplicates Z: 14 17.536 1.841 0.431 0.931 1.000 0.923 CB 1.290 14 residues pruned to eliminate duplicates Z: 51 31.745 1.956 0.614 0.558 0.880 0.600 CB 1.527 51 residues pruned to eliminate duplicates Z: 16 16.430 1.727 0.422 0.854 1.000 0.733 CB 1.276 16 residues pruned to eliminate duplicates Z: 25 13.042 1.829 0.387 0.510 0.792 0.417 CB 1.312 25 residues pruned to eliminate duplicates Z: 28 9.662 1.692 0.352 0.312 0.815 0.333 CB 1.228 28 residues pruned to eliminate duplicates Z: 15 17.926 1.793 0.837 0.848 0.857 0.643 CB 1.259 15 residues pruned to eliminate duplicates Z: 21 16.653 1.677 0.656 0.712 0.850 0.500 CB 1.303 21 residues pruned to eliminate duplicates Z: 20 14.914 1.709 0.819 0.674 0.789 0.368 CB 1.187 20 residues pruned to eliminate duplicates Z: 18 17.499 1.667 0.631 0.699 0.941 0.471 CA 1.384 15 residues pruned to eliminate duplicates Z: 15 20.882 1.763 0.778 0.885 0.929 0.714 CB 1.384 15 residues pruned to eliminate duplicates Z: 10 20.218 1.856 0.977 0.917 0.889 0.778 CA 1.458 10 residues pruned to eliminate duplicates Z: 15 16.713 1.699 0.600 0.843 1.000 0.571 CB 1.224 15 residues pruned to eliminate duplicates Z: 11 11.241 1.784 0.711 0.755 0.800 0.600 CB 1.159 11 residues pruned to eliminate duplicates Z: 20 13.907 1.661 0.729 0.586 0.842 0.526 CB 1.215 20 residues pruned to eliminate duplicates Z: 19 11.686 1.666 0.689 0.438 0.778 0.389 N 1.341 17 residues pruned to eliminate duplicates Z: 9 20.690 1.937 0.990 0.851 1.000 0.500 CA 1.404 9 residues pruned to eliminate duplicates Z: 11 15.382 1.866 1.004 0.737 0.800 0.700 CB 1.315 11 residues pruned to eliminate duplicates Z: 17 8.695 1.652 0.687 0.318 0.750 0.500 CB 1.271 8 residues pruned to eliminate duplicates Z: 7 9.088 1.610 0.878 0.638 0.833 0.667 CB 1.294 6 residues pruned to eliminate duplicates Z: 8 4.895 1.608 0.308 0.454 0.714 0.286 N 1.290 Z: 6 11.934 1.916 0.373 0.830 1.000 1.000 CB 1.526 8 residues pruned to eliminate duplicates Z: 8 7.373 1.646 0.404 0.583 1.000 0.857 CB 1.114 6 residues pruned to eliminate duplicates Z: 24 25.366 1.885 0.694 0.802 1.000 0.783 CB 1.272 26 residues pruned to eliminate duplicates Z: 20 21.572 1.722 0.738 0.845 1.000 0.737 CB 1.230 20 residues pruned to eliminate duplicates Z: 39 31.949 1.924 0.743 0.679 0.947 0.553 CB 1.384 39 residues pruned to eliminate duplicates Z: 47 26.230 1.892 0.565 0.627 0.913 0.674 CB 1.269 47 residues pruned to eliminate duplicates Z: 36 30.697 2.007 0.615 0.711 0.914 0.543 CB 1.445 36 residues pruned to eliminate duplicates Z: 38 31.877 1.964 0.658 0.676 0.946 0.568 CB 1.447 38 residues pruned to eliminate duplicates Z: 38 31.333 1.972 0.607 0.679 0.946 0.595 CB 1.458 38 residues pruned to eliminate duplicates Z: 38 30.125 1.967 0.729 0.673 0.892 0.486 CB 1.392 38 residues pruned to eliminate duplicates Z: 36 29.882 2.009 0.548 0.703 0.943 0.657 CB 1.432 36 residues pruned to eliminate duplicates Z: 47 33.573 1.948 0.781 0.694 0.848 0.609 CB 1.410 57 residues pruned to eliminate duplicates Z: 14 19.113 1.727 0.800 0.884 1.000 0.615 CB 1.233 14 residues pruned to eliminate duplicates Z: 28 23.960 1.975 0.717 0.666 0.889 0.593 CB 1.313 28 residues pruned to eliminate duplicates Z: 38 31.200 1.962 0.731 0.701 0.919 0.595 CB 1.368 38 residues pruned to eliminate duplicates Z: 23 19.237 1.877 0.541 0.665 0.864 0.318 CB 1.409 23 residues pruned to eliminate duplicates Z: 30 25.103 1.973 0.632 0.620 0.897 0.517 CB 1.441 30 residues pruned to eliminate duplicates Z: 50 30.933 1.893 0.703 0.645 0.918 0.531 CB 1.304 50 residues pruned to eliminate duplicates Z: 37 31.666 1.966 0.647 0.679 0.972 0.556 CB 1.423 37 residues pruned to eliminate duplicates Z: 19 18.750 2.023 0.666 0.564 0.889 0.667 CB 1.387 19 residues pruned to eliminate duplicates Z: 24 17.680 1.969 0.493 0.585 0.913 0.652 CB 1.265 18 residues pruned to eliminate duplicates Z: 7 5.955 1.790 0.844 0.282 0.833 0.500 CB 1.130 7 residues pruned to eliminate duplicates Z: 18 17.137 2.072 0.568 0.543 0.824 0.706 CB 1.489 18 residues pruned to eliminate duplicates Z: 15 20.890 2.102 0.595 0.586 0.929 0.643 CB 1.651 15 residues pruned to eliminate duplicates Z: 39 29.312 1.920 0.683 0.652 0.921 0.605 CB 1.387 39 residues pruned to eliminate duplicates Z: 17 20.148 2.117 0.502 0.629 0.938 0.750 CB 1.496 24 residues pruned to eliminate duplicates Z: 10 21.387 2.099 0.554 0.888 1.000 1.000 CA 1.574 10 residues pruned to eliminate duplicates Z: 10 19.987 2.096 0.473 0.799 1.000 0.778 CA 1.661 10 residues pruned to eliminate duplicates Z: 26 16.003 1.890 0.421 0.549 0.840 0.760 CB 1.352 26 residues pruned to eliminate duplicates Z: 24 17.816 2.016 0.428 0.566 0.826 0.522 CB 1.465 24 residues pruned to eliminate duplicates Z: 27 26.311 2.037 0.666 0.713 0.846 0.615 CB 1.481 27 residues pruned to eliminate duplicates Z: 18 20.022 2.057 0.621 0.586 0.882 0.647 CB 1.520 18 residues pruned to eliminate duplicates Z: 44 19.517 1.801 0.745 0.458 0.837 0.395 CB 1.181 44 residues pruned to eliminate duplicates 160 residues left after pruning, divided into chains as follows: A: 24 B: 52 C: 32 D: 52 CC for partial structure against native data = 42.68 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.466, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.533, Connect. = 0.780 for dens.mod. cycle 2 = 0.300, Contrast = 0.642, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.648, Connect. = 0.802 for dens.mod. cycle 4 = 0.300, Contrast = 0.656, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.658, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.662, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.661, Connect. = 0.805 for dens.mod. cycle 8 = 0.300, Contrast = 0.664, Connect. = 0.806 for dens.mod. cycle 9 = 0.300, Contrast = 0.662, Connect. = 0.807 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 706 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 190 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 17.757 1.995 0.398 0.862 0.900 0.700 CA 1.643 B: 11 16.592 2.046 0.452 0.767 0.900 0.700 CB 1.548 11 residues pruned to eliminate duplicates C: 10 15.473 1.961 0.620 0.756 0.889 0.778 CB 1.454 D: 11 15.614 2.013 0.245 0.832 0.900 0.800 CA 1.643 11 residues pruned to eliminate duplicates E: 15 24.804 1.902 0.827 0.899 0.929 0.786 CB 1.468 F: 11 21.120 2.054 0.540 0.854 1.000 0.700 CB 1.559 11 residues pruned to eliminate duplicates G: 11 13.867 1.855 0.309 0.822 0.900 0.800 CB 1.517 11 residues pruned to eliminate duplicates H: 10 18.857 2.022 0.654 0.815 0.889 0.778 CA 1.608 11 residues pruned to eliminate duplicates I: 21 22.451 1.902 0.439 0.879 1.000 0.850 CB 1.330 J: 10 24.794 2.098 0.824 0.802 1.000 0.778 CA 1.659 9 residues pruned to eliminate duplicates K: 10 24.132 2.197 0.554 0.842 1.000 0.556 CB 1.756 11 residues pruned to eliminate duplicates L: 10 20.573 2.083 0.571 0.835 1.000 0.778 CA 1.570 10 residues pruned to eliminate duplicates M: 15 20.704 1.869 0.519 0.887 0.929 0.786 CB 1.513 15 residues pruned to eliminate duplicates N: 19 26.355 1.979 0.739 0.834 1.000 0.556 CB 1.353 21 residues pruned to eliminate duplicates O: 7 16.241 1.935 0.875 0.860 1.000 0.667 CA 1.344 P: 9 15.001 2.031 0.526 0.728 0.875 0.750 CA 1.593 8 residues pruned to eliminate duplicates Q: 11 18.218 2.008 0.450 0.851 0.900 0.800 CA 1.627 11 residues pruned to eliminate duplicates R: 10 19.477 2.021 0.563 0.830 1.000 0.889 CA 1.546 10 residues pruned to eliminate duplicates S: 7 16.568 1.988 0.847 0.839 1.000 0.667 CB 1.375 6 residues pruned to eliminate duplicates T: 8 10.391 2.071 0.085 0.880 1.000 0.857 CB 1.266 8 residues pruned to eliminate duplicates U: 12 16.717 1.711 0.517 0.883 1.000 0.909 CA 1.404 12 residues pruned to eliminate duplicates V: 20 17.064 1.965 0.390 0.793 0.947 0.895 CB 1.170 W: 13 19.237 1.912 0.551 0.899 0.917 0.750 CB 1.460 X: 18 28.008 2.031 0.562 0.907 1.000 0.647 CB 1.522 18 residues pruned to eliminate duplicates Y: 39 26.158 2.093 0.437 0.704 0.868 0.789 CB 1.350 36 residues pruned to eliminate duplicates Z: 20 19.289 2.099 0.615 0.380 0.947 0.632 CB 1.564 Z: 10 22.014 2.012 0.600 0.860 1.000 0.778 CA 1.676 10 residues pruned to eliminate duplicates Z: 10 19.040 1.867 0.607 0.846 1.000 0.778 CB 1.571 10 residues pruned to eliminate duplicates Z: 11 14.232 2.133 0.244 0.757 0.800 0.700 CB 1.686 11 residues pruned to eliminate duplicates Z: 22 15.805 1.922 0.280 0.778 0.905 0.810 CB 1.213 21 residues pruned to eliminate duplicates Z: 54 37.352 1.962 0.687 0.740 0.925 0.660 CB 1.352 38 residues pruned to eliminate duplicates Z: 19 21.266 2.010 0.449 0.895 0.889 0.667 CB 1.389 19 residues pruned to eliminate duplicates Z: 46 31.537 2.039 0.524 0.684 0.933 0.800 CB 1.369 46 residues pruned to eliminate duplicates Z: 17 23.393 1.847 0.704 0.878 1.000 0.875 CB 1.348 9 residues pruned to eliminate duplicates Z: 9 15.617 1.882 0.763 0.889 0.875 0.375 CB 1.369 9 residues pruned to eliminate duplicates Z: 20 20.733 1.946 0.387 0.867 0.947 0.737 CB 1.361 20 residues pruned to eliminate duplicates Z: 15 14.374 1.802 0.356 0.897 1.000 0.857 CB 1.126 13 residues pruned to eliminate duplicates Z: 9 12.698 2.138 0.044 0.835 0.875 0.750 CA 1.722 9 residues pruned to eliminate duplicates Z: 18 13.775 1.707 0.493 0.869 1.000 0.882 CB 0.957 18 residues pruned to eliminate duplicates Z: 17 14.280 1.985 0.269 0.768 0.875 0.812 CB 1.277 17 residues pruned to eliminate duplicates Z: 15 14.393 1.721 0.576 0.861 0.857 0.786 CB 1.216 15 residues pruned to eliminate duplicates Z: 19 26.140 2.037 0.421 0.903 1.000 0.778 CB 1.518 19 residues pruned to eliminate duplicates Z: 15 22.452 1.970 0.677 0.882 1.000 0.786 CA 1.314 15 residues pruned to eliminate duplicates Z: 34 24.975 1.964 0.514 0.601 0.939 0.636 CB 1.414 20 residues pruned to eliminate duplicates Z: 33 21.584 1.945 0.533 0.687 0.844 0.688 CB 1.277 33 residues pruned to eliminate duplicates Z: 15 23.631 1.974 0.538 0.907 1.000 0.857 CA 1.478 15 residues pruned to eliminate duplicates Z: 6 10.646 1.964 0.279 0.817 1.000 0.600 CB 1.440 6 residues pruned to eliminate duplicates Z: 16 21.394 1.923 0.436 0.894 1.000 0.933 CA 1.435 16 residues pruned to eliminate duplicates Z: 20 18.927 1.939 0.430 0.712 0.947 0.632 CB 1.364 20 residues pruned to eliminate duplicates Z: 11 12.095 1.891 0.373 0.681 0.900 0.600 CA 1.386 11 residues pruned to eliminate duplicates Z: 20 20.540 1.794 0.818 0.888 0.895 0.684 CB 1.164 20 residues pruned to eliminate duplicates Z: 14 14.454 1.797 0.307 0.879 0.923 0.846 CB 1.341 14 residues pruned to eliminate duplicates Z: 11 18.785 1.963 0.438 0.873 1.000 1.000 CB 1.533 11 residues pruned to eliminate duplicates Z: 16 23.051 1.926 0.642 0.896 1.000 0.933 CB 1.349 16 residues pruned to eliminate duplicates Z: 7 6.648 1.650 0.379 0.832 0.833 0.500 CB 1.075 7 residues pruned to eliminate duplicates Z: 6 8.225 1.824 0.593 0.851 0.800 0.600 CB 1.171 Z: 16 14.734 1.679 0.363 0.835 0.933 0.667 CB 1.335 16 residues pruned to eliminate duplicates Z: 7 7.198 1.487 0.587 0.686 1.000 0.500 N 1.049 7 residues pruned to eliminate duplicates Z: 19 22.038 1.939 0.539 0.860 0.944 0.833 CB 1.355 19 residues pruned to eliminate duplicates Z: 19 25.999 2.008 0.579 0.898 1.000 0.556 CB 1.382 19 residues pruned to eliminate duplicates Z: 16 12.179 1.781 0.283 0.907 1.000 1.000 CB 0.978 15 residues pruned to eliminate duplicates Z: 6 8.555 1.539 0.752 0.856 1.000 1.000 CB 1.046 5 residues pruned to eliminate duplicates Z: 9 17.693 2.142 0.550 0.876 0.875 0.750 CB 1.564 9 residues pruned to eliminate duplicates Z: 7 6.700 1.800 0.800 0.613 0.833 0.500 CB 0.910 Z: 15 15.526 1.738 0.445 0.890 0.929 0.857 CB 1.280 15 residues pruned to eliminate duplicates Z: 11 5.976 1.677 0.643 0.364 0.700 0.400 CB 1.134 8 residues pruned to eliminate duplicates Z: 18 25.430 2.069 0.489 0.917 1.000 0.882 CB 1.412 18 residues pruned to eliminate duplicates Z: 15 24.781 1.917 0.793 0.900 0.929 0.786 CB 1.483 15 residues pruned to eliminate duplicates Z: 54 29.901 2.026 0.571 0.626 0.906 0.660 CB 1.264 47 residues pruned to eliminate duplicates Z: 16 11.970 1.767 0.160 0.907 1.000 0.933 CB 1.072 16 residues pruned to eliminate duplicates Z: 8 12.267 1.877 0.438 0.878 1.000 0.714 CB 1.246 8 residues pruned to eliminate duplicates Z: 6 12.496 1.816 0.684 0.883 1.000 0.600 CB 1.321 6 residues pruned to eliminate duplicates Z: 48 30.128 2.038 0.545 0.682 0.872 0.766 CB 1.354 48 residues pruned to eliminate duplicates Z: 17 12.674 1.971 0.302 0.730 0.875 0.812 CB 1.147 17 residues pruned to eliminate duplicates Z: 15 15.469 1.864 0.662 0.822 0.857 0.786 CB 1.178 15 residues pruned to eliminate duplicates Z: 19 22.029 1.855 0.469 0.892 1.000 0.889 CB 1.369 19 residues pruned to eliminate duplicates Z: 16 17.336 1.704 0.494 0.922 1.000 0.867 CB 1.236 15 residues pruned to eliminate duplicates Z: 15 19.318 1.879 0.710 0.904 0.857 0.643 CB 1.334 15 residues pruned to eliminate duplicates Z: 7 13.220 1.798 0.655 0.828 0.833 0.833 O 1.639 7 residues pruned to eliminate duplicates Z: 23 11.535 1.924 0.178 0.353 0.909 0.409 CB 1.399 23 residues pruned to eliminate duplicates Z: 9 20.134 2.087 0.756 0.864 1.000 0.625 CB 1.424 9 residues pruned to eliminate duplicates Z: 20 20.230 1.839 0.622 0.890 0.947 0.737 CB 1.181 20 residues pruned to eliminate duplicates Z: 14 15.732 1.792 0.338 0.879 1.000 0.769 CB 1.320 14 residues pruned to eliminate duplicates Z: 19 20.557 1.991 0.459 0.864 0.889 0.611 CB 1.375 19 residues pruned to eliminate duplicates 7 1.775 1.232 0.346 0.501 0.833 0.667 CA 0.524 ? Z: 19 14.713 1.956 0.587 0.567 0.833 0.500 CB 1.256 19 residues pruned to eliminate duplicates Z: 7 4.032 1.592 0.677 0.459 0.833 0.500 CB 0.771 Z: 21 23.956 1.929 0.527 0.858 1.000 0.800 CB 1.339 21 residues pruned to eliminate duplicates Z: 14 4.787 1.680 0.054 0.348 0.692 0.385 CB 1.277 14 residues pruned to eliminate duplicates Z: 6 6.421 1.838 0.407 0.846 0.800 0.800 CB 1.032 6 residues pruned to eliminate duplicates Z: 11 15.984 2.054 0.152 0.914 1.000 0.900 CB 1.511 11 residues pruned to eliminate duplicates Z: 18 22.379 1.910 0.647 0.896 0.941 0.765 CB 1.313 18 residues pruned to eliminate duplicates Z: 16 13.591 1.690 0.385 0.910 1.000 0.800 CB 1.064 16 residues pruned to eliminate duplicates Z: 84 40.766 2.018 0.539 0.650 0.916 0.675 CB 1.368 88 residues pruned to eliminate duplicates Z: 45 24.607 1.876 0.453 0.558 0.909 0.545 CB 1.415 45 residues pruned to eliminate duplicates Z: 14 14.668 1.781 0.420 0.911 0.923 0.615 CB 1.235 14 residues pruned to eliminate duplicates Z: 14 11.573 1.850 0.116 0.920 1.000 0.923 CB 1.095 14 residues pruned to eliminate duplicates Z: 16 17.754 1.835 0.436 0.843 0.933 0.667 CA 1.388 16 residues pruned to eliminate duplicates Z: 15 23.975 1.892 0.779 0.910 1.000 0.786 CB 1.350 15 residues pruned to eliminate duplicates Z: 15 23.056 1.928 0.703 0.896 0.929 0.643 CB 1.448 15 residues pruned to eliminate duplicates Z: 15 13.648 1.741 0.519 0.819 0.929 0.643 CB 1.126 15 residues pruned to eliminate duplicates Z: 8 5.182 1.649 0.544 0.568 0.714 0.286 N 1.009 8 residues pruned to eliminate duplicates Z: 15 25.196 1.972 0.676 0.875 1.000 0.857 CB 1.482 15 residues pruned to eliminate duplicates Z: 8 2.379 1.406 0.760 0.269 0.571 0.571 N 0.827 Z: 10 9.954 1.687 0.268 0.833 1.000 0.889 CA 1.163 10 residues pruned to eliminate duplicates Z: 10 3.918 1.689 -0.144 0.521 0.889 0.556 CB 0.994 8 residues pruned to eliminate duplicates Z: 50 30.904 1.978 0.695 0.589 0.878 0.653 CB 1.377 52 residues pruned to eliminate duplicates Z: 15 20.736 1.884 0.717 0.913 0.857 0.786 CB 1.414 15 residues pruned to eliminate duplicates Z: 21 11.491 1.772 0.374 0.627 0.850 0.700 CB 1.101 22 residues pruned to eliminate duplicates Z: 15 24.122 1.904 0.804 0.900 0.929 0.643 CB 1.444 15 residues pruned to eliminate duplicates Z: 18 21.289 1.876 0.493 0.855 1.000 0.647 CB 1.361 18 residues pruned to eliminate duplicates Z: 11 16.911 2.010 0.408 0.860 0.900 0.700 CB 1.544 11 residues pruned to eliminate duplicates Z: 12 6.491 1.734 0.214 0.393 0.818 0.545 CB 1.272 12 residues pruned to eliminate duplicates Z: 14 14.851 1.900 0.251 0.866 0.923 0.846 CB 1.375 14 residues pruned to eliminate duplicates Z: 19 15.815 1.858 0.352 0.723 1.000 0.833 CB 1.213 20 residues pruned to eliminate duplicates Z: 16 15.130 1.795 0.658 0.918 1.000 0.667 CB 0.925 16 residues pruned to eliminate duplicates Z: 16 16.106 1.800 0.472 0.834 0.933 0.733 CB 1.260 16 residues pruned to eliminate duplicates Z: 9 12.540 2.091 0.221 0.840 0.875 0.875 CA 1.482 9 residues pruned to eliminate duplicates Z: 14 12.869 1.781 0.330 0.876 0.923 0.769 CB 1.186 14 residues pruned to eliminate duplicates Z: 6 6.250 1.656 0.234 0.791 0.800 0.400 CB 1.325 6 residues pruned to eliminate duplicates 6 1.773 1.664 0.122 0.109 0.600 0.200 CB 1.161 ? Z: 6 5.476 1.704 -0.182 0.832 1.000 0.800 CA 1.319 6 residues pruned to eliminate duplicates Z: 21 14.671 1.980 0.398 0.477 0.800 0.650 CB 1.516 21 residues pruned to eliminate duplicates Z: 6 5.600 1.769 0.224 0.731 1.000 0.600 CB 0.940 Z: 21 22.263 1.731 0.793 0.864 0.950 0.500 CB 1.238 21 residues pruned to eliminate duplicates Z: 16 7.826 1.831 0.522 0.231 0.800 0.200 CB 1.240 16 residues pruned to eliminate duplicates Z: 20 18.141 1.689 0.688 0.810 0.895 0.684 CB 1.245 20 residues pruned to eliminate duplicates Z: 66 32.471 1.988 0.542 0.623 0.908 0.692 CB 1.288 66 residues pruned to eliminate duplicates Z: 20 19.129 1.764 0.512 0.906 1.000 0.789 CB 1.171 20 residues pruned to eliminate duplicates Z: 15 14.822 1.743 0.317 0.931 1.000 0.929 CB 1.206 15 residues pruned to eliminate duplicates Z: 14 11.571 1.724 0.420 0.919 0.923 0.692 CB 1.001 14 residues pruned to eliminate duplicates Z: 14 14.258 1.765 0.534 0.853 0.923 0.769 CB 1.170 14 residues pruned to eliminate duplicates Z: 13 17.601 1.814 0.551 0.923 1.000 0.750 CB 1.269 13 residues pruned to eliminate duplicates 7 1.530 1.382 0.462 0.083 0.833 0.500 CB 0.636 ? Z: 8 11.049 1.867 0.467 0.729 1.000 0.571 CB 1.241 8 residues pruned to eliminate duplicates Z: 13 14.651 1.678 0.585 0.763 0.917 0.500 CB 1.374 13 residues pruned to eliminate duplicates Z: 7 13.464 1.939 0.418 0.846 1.000 0.667 CA 1.485 7 residues pruned to eliminate duplicates Z: 13 12.809 1.821 0.153 0.915 1.000 0.917 CB 1.245 13 residues pruned to eliminate duplicates Z: 17 21.366 2.048 0.385 0.883 0.938 0.562 CB 1.452 17 residues pruned to eliminate duplicates Z: 63 35.443 2.031 0.535 0.659 0.903 0.726 CB 1.379 63 residues pruned to eliminate duplicates Z: 17 16.216 1.724 0.524 0.901 1.000 0.875 CB 1.101 16 residues pruned to eliminate duplicates Z: 7 8.198 1.498 0.488 0.808 1.000 0.500 O 1.149 7 residues pruned to eliminate duplicates Z: 26 16.152 1.805 0.351 0.813 0.960 0.840 CB 1.051 25 residues pruned to eliminate duplicates Z: 17 21.084 1.808 0.615 0.849 1.000 0.938 CA 1.338 17 residues pruned to eliminate duplicates Z: 8 16.082 1.893 0.929 0.814 1.000 0.714 CA 1.267 8 residues pruned to eliminate duplicates Z: 16 14.917 1.759 0.386 0.862 1.000 0.800 CB 1.160 16 residues pruned to eliminate duplicates Z: 19 21.565 1.850 0.765 0.887 0.944 0.611 CB 1.189 19 residues pruned to eliminate duplicates Z: 7 10.633 1.968 0.414 0.803 1.000 0.667 CB 1.197 7 residues pruned to eliminate duplicates Z: 14 6.862 1.828 0.201 0.277 0.846 0.462 CB 1.319 14 residues pruned to eliminate duplicates Z: 18 19.291 1.908 0.525 0.869 1.000 0.588 CB 1.174 18 residues pruned to eliminate duplicates Z: 19 19.532 1.781 0.665 0.877 1.000 0.500 CB 1.128 19 residues pruned to eliminate duplicates Z: 10 4.060 1.566 0.522 0.426 0.778 0.556 CB 0.789 8 residues pruned to eliminate duplicates Z: 6 4.342 1.709 -0.102 0.678 1.000 0.400 CB 1.075 Using tripeptides from previous cycle as seeds Z: 7 3.306 1.628 -0.035 0.319 0.833 0.500 CA 1.259 6 residues pruned to eliminate duplicates Z: 21 15.851 1.922 0.278 0.766 0.950 0.850 CB 1.201 21 residues pruned to eliminate duplicates Z: 49 25.084 1.818 0.597 0.614 0.896 0.667 CB 1.250 41 residues pruned to eliminate duplicates Z: 25 21.893 1.867 0.505 0.804 0.958 0.917 CB 1.273 26 residues pruned to eliminate duplicates Z: 21 15.811 1.722 0.428 0.798 1.000 0.850 CB 1.108 21 residues pruned to eliminate duplicates Z: 21 16.904 1.959 0.345 0.757 0.950 0.750 CB 1.201 21 residues pruned to eliminate duplicates Z: 22 14.778 1.912 0.346 0.714 0.905 0.762 CB 1.140 22 residues pruned to eliminate duplicates Z: 21 17.042 1.926 0.541 0.729 0.900 0.750 CB 1.161 21 residues pruned to eliminate duplicates Z: 21 15.501 1.959 0.306 0.754 0.950 0.850 CB 1.137 21 residues pruned to eliminate duplicates Z: 18 14.205 1.931 0.415 0.718 0.941 0.706 CB 1.100 18 residues pruned to eliminate duplicates Z: 21 18.208 1.925 0.503 0.746 0.950 0.850 CB 1.188 21 residues pruned to eliminate duplicates Z: 48 24.112 1.833 0.505 0.638 0.915 0.723 CB 1.224 48 residues pruned to eliminate duplicates Z: 21 17.063 1.965 0.415 0.749 0.950 0.800 CB 1.156 21 residues pruned to eliminate duplicates Z: 21 17.044 1.958 0.447 0.750 0.950 0.850 CB 1.132 21 residues pruned to eliminate duplicates Z: 62 28.271 1.842 0.710 0.591 0.885 0.672 CB 1.190 62 residues pruned to eliminate duplicates Z: 17 14.009 1.773 0.323 0.903 1.000 0.938 CB 1.064 17 residues pruned to eliminate duplicates Z: 25 18.259 1.888 0.366 0.830 0.958 0.792 CB 1.133 25 residues pruned to eliminate duplicates Z: 24 21.183 1.906 0.573 0.818 0.957 0.739 CB 1.168 24 residues pruned to eliminate duplicates Z: 23 13.967 1.819 0.354 0.619 0.909 0.682 CB 1.189 23 residues pruned to eliminate duplicates Z: 21 12.660 1.752 0.561 0.556 0.850 0.500 CB 1.153 29 residues pruned to eliminate duplicates Z: 23 14.261 1.807 0.437 0.646 0.909 0.591 CB 1.124 23 residues pruned to eliminate duplicates Z: 57 35.775 1.991 0.547 0.716 0.946 0.786 CB 1.349 57 residues pruned to eliminate duplicates Z: 69 36.930 2.028 0.550 0.627 0.956 0.691 CB 1.322 69 residues pruned to eliminate duplicates Z: 52 34.861 2.004 0.596 0.706 0.941 0.686 CB 1.345 52 residues pruned to eliminate duplicates Z: 18 21.395 1.928 0.564 0.798 0.941 0.765 CA 1.408 18 residues pruned to eliminate duplicates Z: 31 25.381 1.969 0.615 0.563 0.967 0.700 CB 1.418 31 residues pruned to eliminate duplicates Z: 19 17.621 1.926 0.485 0.628 0.944 0.722 CB 1.363 10 residues pruned to eliminate duplicates Z: 15 19.673 1.976 0.603 0.750 1.000 0.714 CB 1.328 15 residues pruned to eliminate duplicates Z: 47 31.550 1.974 0.618 0.675 0.935 0.630 CB 1.326 47 residues pruned to eliminate duplicates Z: 45 34.659 1.963 0.689 0.658 0.955 0.545 CB 1.425 45 residues pruned to eliminate duplicates Z: 42 31.615 1.992 0.680 0.691 0.902 0.659 CB 1.373 42 residues pruned to eliminate duplicates Z: 6 8.069 1.780 0.708 0.676 0.800 0.800 CA 1.262 6 residues pruned to eliminate duplicates Z: 54 32.646 2.022 0.664 0.661 0.868 0.623 CB 1.323 54 residues pruned to eliminate duplicates Z: 39 28.386 2.097 0.574 0.719 0.868 0.658 CB 1.318 39 residues pruned to eliminate duplicates Z: 53 28.523 2.035 0.573 0.565 0.846 0.462 CB 1.371 53 residues pruned to eliminate duplicates Z: 32 24.264 2.000 0.630 0.657 0.903 0.742 CB 1.279 32 residues pruned to eliminate duplicates Z: 51 33.416 2.021 0.593 0.687 0.900 0.700 CB 1.374 31 residues pruned to eliminate duplicates Z: 21 26.238 1.910 0.629 0.888 1.000 0.650 CB 1.358 21 residues pruned to eliminate duplicates Z: 14 16.602 2.109 0.490 0.689 0.923 0.846 CB 1.335 14 residues pruned to eliminate duplicates Z: 50 32.274 2.020 0.462 0.665 0.898 0.694 CB 1.492 50 residues pruned to eliminate duplicates Z: 46 35.198 2.078 0.657 0.731 0.933 0.756 CB 1.325 46 residues pruned to eliminate duplicates Z: 52 33.868 2.019 0.468 0.730 0.922 0.804 CB 1.411 52 residues pruned to eliminate duplicates Z: 42 29.484 1.977 0.545 0.701 0.902 0.732 CB 1.391 42 residues pruned to eliminate duplicates Z: 39 20.812 1.955 0.541 0.599 0.789 0.684 CB 1.291 39 residues pruned to eliminate duplicates Z: 24 24.347 2.020 0.475 0.781 0.957 0.783 CB 1.391 24 residues pruned to eliminate duplicates Z: 42 26.207 2.047 0.563 0.646 0.854 0.634 CB 1.307 42 residues pruned to eliminate duplicates Z: 44 24.333 1.888 0.654 0.578 0.837 0.651 CB 1.318 44 residues pruned to eliminate duplicates Z: 48 30.758 2.043 0.643 0.676 0.872 0.702 CB 1.303 48 residues pruned to eliminate duplicates Z: 24 22.896 2.045 0.491 0.736 0.913 0.739 CB 1.387 24 residues pruned to eliminate duplicates Z: 28 21.478 1.987 0.468 0.660 0.926 0.630 CB 1.319 28 residues pruned to eliminate duplicates Z: 51 27.134 1.960 0.590 0.641 0.860 0.700 CB 1.255 51 residues pruned to eliminate duplicates Z: 18 9.926 1.784 0.643 0.384 0.765 0.353 CB 1.214 18 residues pruned to eliminate duplicates Z: 53 33.591 2.047 0.622 0.651 0.904 0.712 CB 1.348 53 residues pruned to eliminate duplicates Z: 44 25.299 2.009 0.508 0.601 0.884 0.698 CB 1.309 44 residues pruned to eliminate duplicates Z: 69 39.726 1.989 0.648 0.639 0.956 0.721 CB 1.351 70 residues pruned to eliminate duplicates Z: 11 19.848 2.104 0.581 0.819 1.000 1.000 CB 1.431 11 residues pruned to eliminate duplicates Z: 46 31.979 2.020 0.533 0.718 0.911 0.622 CB 1.388 46 residues pruned to eliminate duplicates Z: 53 33.701 2.034 0.646 0.662 0.942 0.712 CB 1.275 53 residues pruned to eliminate duplicates Z: 59 34.756 2.007 0.629 0.594 0.948 0.707 CB 1.346 59 residues pruned to eliminate duplicates Z: 67 28.261 2.021 0.409 0.549 0.848 0.591 CB 1.372 67 residues pruned to eliminate duplicates Z: 49 28.053 2.014 0.467 0.605 0.896 0.708 CB 1.384 30 residues pruned to eliminate duplicates Z: 10 11.752 2.080 0.028 0.822 0.889 0.889 CA 1.560 10 residues pruned to eliminate duplicates Z: 14 13.798 2.123 0.273 0.599 0.923 0.692 CB 1.396 14 residues pruned to eliminate duplicates Z: 13 10.382 1.977 0.433 0.460 0.833 0.333 CB 1.322 13 residues pruned to eliminate duplicates Z: 47 26.880 2.032 0.459 0.650 0.848 0.609 CB 1.371 47 residues pruned to eliminate duplicates Z: 27 20.871 2.031 0.565 0.548 0.923 0.654 CB 1.331 27 residues pruned to eliminate duplicates Z: 13 14.037 2.015 0.544 0.538 0.917 0.667 CB 1.368 13 residues pruned to eliminate duplicates Z: 51 31.815 2.030 0.594 0.658 0.940 0.720 CB 1.277 51 residues pruned to eliminate duplicates Z: 16 22.487 1.916 0.798 0.818 0.933 0.467 CB 1.370 16 residues pruned to eliminate duplicates Z: 20 21.086 2.132 0.545 0.641 0.895 0.684 CB 1.439 20 residues pruned to eliminate duplicates Z: 9 16.047 1.941 0.964 0.655 0.875 0.750 CA 1.473 9 residues pruned to eliminate duplicates Z: 14 14.508 2.022 0.470 0.424 0.923 0.538 CB 1.588 14 residues pruned to eliminate duplicates Z: 65 36.047 2.055 0.514 0.628 0.938 0.609 CB 1.370 65 residues pruned to eliminate duplicates Z: 73 40.968 2.009 0.581 0.640 0.944 0.750 CB 1.412 73 residues pruned to eliminate duplicates Z: 14 11.319 2.103 0.311 0.328 0.846 0.538 CB 1.626 14 residues pruned to eliminate duplicates Z: 12 15.388 2.183 0.510 0.322 1.000 0.455 CB 1.713 12 residues pruned to eliminate duplicates Z: 21 13.262 1.959 0.383 0.321 0.900 0.550 CB 1.482 21 residues pruned to eliminate duplicates Z: 23 14.360 1.936 0.374 0.318 0.955 0.545 CB 1.473 23 residues pruned to eliminate duplicates Z: 13 13.563 2.101 0.495 0.343 0.833 0.500 CB 1.774 13 residues pruned to eliminate duplicates Z: 70 40.522 2.056 0.550 0.647 0.942 0.696 CB 1.416 70 residues pruned to eliminate duplicates Z: 36 29.917 1.964 0.546 0.535 0.971 0.543 CB 1.656 36 residues pruned to eliminate duplicates Z: 73 41.592 2.042 0.545 0.625 0.972 0.694 CB 1.421 76 residues pruned to eliminate duplicates Z: 6 3.558 1.543 0.524 0.482 0.800 0.600 CB 0.861 6 residues pruned to eliminate duplicates Z: 34 23.594 1.952 0.472 0.605 0.939 0.606 CB 1.377 34 residues pruned to eliminate duplicates Z: 18 22.416 2.132 0.625 0.443 1.000 0.588 CB 1.664 18 residues pruned to eliminate duplicates Z: 33 25.246 1.985 0.521 0.583 0.938 0.656 CB 1.456 33 residues pruned to eliminate duplicates Z: 84 42.233 2.036 0.547 0.672 0.928 0.699 CB 1.354 84 residues pruned to eliminate duplicates Z: 32 23.500 1.990 0.467 0.593 0.935 0.645 CB 1.413 32 residues pruned to eliminate duplicates Z: 33 22.581 1.948 0.449 0.568 0.938 0.625 CB 1.412 33 residues pruned to eliminate duplicates Z: 84 39.464 2.028 0.518 0.643 0.904 0.663 CB 1.362 84 residues pruned to eliminate duplicates Z: 33 22.950 1.935 0.510 0.554 0.938 0.625 CB 1.405 33 residues pruned to eliminate duplicates Z: 59 30.101 1.897 0.454 0.573 0.931 0.655 CB 1.435 59 residues pruned to eliminate duplicates Z: 14 14.831 1.811 0.377 0.906 0.923 0.769 CB 1.270 14 residues pruned to eliminate duplicates Z: 13 14.319 1.798 0.391 0.897 0.917 0.833 CB 1.291 13 residues pruned to eliminate duplicates Z: 80 36.406 1.965 0.462 0.608 0.937 0.519 CB 1.373 80 residues pruned to eliminate duplicates Z: 84 43.261 2.026 0.584 0.661 0.928 0.663 CB 1.373 84 residues pruned to eliminate duplicates Z: 32 23.477 1.970 0.386 0.595 1.000 0.677 CB 1.410 32 residues pruned to eliminate duplicates Z: 52 25.873 1.921 0.464 0.545 0.902 0.588 CB 1.367 52 residues pruned to eliminate duplicates Z: 84 39.840 1.991 0.580 0.613 0.916 0.578 CB 1.364 84 residues pruned to eliminate duplicates Z: 16 8.660 1.648 0.504 0.389 0.800 0.400 CB 1.268 16 residues pruned to eliminate duplicates Z: 49 34.078 1.941 0.805 0.645 0.917 0.521 CB 1.337 50 residues pruned to eliminate duplicates Z: 15 24.822 1.854 0.802 0.895 0.929 0.643 CA 1.533 15 residues pruned to eliminate duplicates Z: 20 21.988 1.857 0.871 0.682 0.895 0.474 CB 1.373 20 residues pruned to eliminate duplicates Z: 19 18.397 1.856 0.512 0.627 0.889 0.667 CB 1.544 19 residues pruned to eliminate duplicates Z: 20 19.460 1.831 0.647 0.708 0.895 0.579 CB 1.370 20 residues pruned to eliminate duplicates Z: 20 21.009 1.876 0.769 0.719 0.895 0.632 CB 1.331 20 residues pruned to eliminate duplicates Z: 20 19.883 1.843 0.812 0.697 0.895 0.632 CB 1.276 20 residues pruned to eliminate duplicates Z: 19 19.984 1.886 0.677 0.741 0.889 0.722 CB 1.350 19 residues pruned to eliminate duplicates Z: 49 31.582 1.903 0.759 0.641 0.896 0.667 CB 1.332 49 residues pruned to eliminate duplicates Z: 11 12.574 1.915 0.648 0.718 0.900 0.800 CB 1.149 11 residues pruned to eliminate duplicates Z: 9 18.496 1.926 0.945 0.858 1.000 0.625 CB 1.285 9 residues pruned to eliminate duplicates Z: 10 21.137 1.912 1.212 0.900 0.889 0.778 CB 1.339 10 residues pruned to eliminate duplicates Z: 20 16.041 1.809 0.643 0.605 0.737 0.474 CB 1.521 20 residues pruned to eliminate duplicates Z: 18 17.953 1.845 0.864 0.681 0.765 0.353 N 1.402 18 residues pruned to eliminate duplicates Z: 54 33.651 1.944 0.685 0.636 0.943 0.585 CB 1.317 54 residues pruned to eliminate duplicates Z: 54 33.694 1.951 0.743 0.624 0.849 0.585 CB 1.427 44 residues pruned to eliminate duplicates Z: 7 4.779 1.715 0.166 0.603 0.667 0.500 O 1.326 7 residues pruned to eliminate duplicates Z: 54 32.952 1.940 0.604 0.653 0.925 0.604 CB 1.365 54 residues pruned to eliminate duplicates Z: 25 19.232 1.817 0.520 0.681 0.875 0.583 CB 1.376 25 residues pruned to eliminate duplicates Z: 23 23.163 1.874 0.730 0.747 0.955 0.773 CB 1.279 23 residues pruned to eliminate duplicates Z: 56 36.361 1.964 0.647 0.712 0.927 0.745 CB 1.348 56 residues pruned to eliminate duplicates Z: 45 31.841 1.983 0.611 0.676 0.932 0.591 CB 1.371 45 residues pruned to eliminate duplicates Z: 44 33.740 2.009 0.666 0.686 0.930 0.744 CB 1.394 44 residues pruned to eliminate duplicates Z: 46 31.773 1.989 0.590 0.683 0.933 0.644 CB 1.357 46 residues pruned to eliminate duplicates Z: 45 32.965 1.996 0.586 0.707 0.932 0.705 CB 1.396 45 residues pruned to eliminate duplicates Z: 44 31.795 1.989 0.655 0.697 0.930 0.721 CB 1.323 44 residues pruned to eliminate duplicates Z: 54 39.873 1.997 0.641 0.761 0.943 0.792 CB 1.405 54 residues pruned to eliminate duplicates Z: 46 33.105 1.953 0.640 0.695 0.956 0.689 CB 1.349 46 residues pruned to eliminate duplicates Z: 44 32.893 2.013 0.644 0.698 0.930 0.674 CB 1.359 44 residues pruned to eliminate duplicates Z: 44 33.565 2.001 0.628 0.691 0.930 0.605 CB 1.418 44 residues pruned to eliminate duplicates Z: 26 21.695 1.825 0.609 0.745 0.960 0.760 CB 1.236 26 residues pruned to eliminate duplicates Z: 22 25.775 1.927 0.705 0.777 0.952 0.667 CB 1.407 22 residues pruned to eliminate duplicates Z: 48 31.084 1.955 0.698 0.656 0.894 0.617 CB 1.323 48 residues pruned to eliminate duplicates Z: 30 27.975 1.960 0.817 0.685 0.966 0.586 CB 1.274 30 residues pruned to eliminate duplicates Z: 23 22.805 1.859 0.719 0.768 0.955 0.591 CB 1.257 23 residues pruned to eliminate duplicates Z: 55 36.894 1.991 0.690 0.723 0.907 0.630 CB 1.345 55 residues pruned to eliminate duplicates Z: 55 35.885 1.996 0.656 0.728 0.889 0.593 CB 1.353 55 residues pruned to eliminate duplicates Z: 34 22.632 1.930 0.809 0.558 0.818 0.515 CB 1.303 34 residues pruned to eliminate duplicates Z: 46 33.804 2.000 0.649 0.708 0.933 0.689 CB 1.356 46 residues pruned to eliminate duplicates Z: 55 40.382 2.000 0.747 0.746 0.907 0.611 CB 1.391 10 residues pruned to eliminate duplicates Z: 7 6.635 1.737 0.655 0.220 1.000 0.333 CA 1.309 7 residues pruned to eliminate duplicates Z: 31 22.698 1.962 0.565 0.597 0.867 0.467 CB 1.420 31 residues pruned to eliminate duplicates Z: 36 27.560 1.974 0.624 0.695 0.914 0.686 CB 1.330 36 residues pruned to eliminate duplicates Z: 25 17.857 2.015 0.613 0.524 0.792 0.708 CB 1.383 25 residues pruned to eliminate duplicates Z: 44 20.843 1.850 0.510 0.543 0.860 0.605 CB 1.268 44 residues pruned to eliminate duplicates Z: 28 18.426 1.997 0.447 0.570 0.815 0.630 CB 1.408 28 residues pruned to eliminate duplicates Z: 36 25.807 1.957 0.637 0.680 0.829 0.686 CB 1.392 36 residues pruned to eliminate duplicates Z: 27 16.646 1.955 0.470 0.533 0.808 0.615 CB 1.361 27 residues pruned to eliminate duplicates Z: 34 21.448 1.944 0.602 0.562 0.848 0.606 CB 1.330 34 residues pruned to eliminate duplicates 168 residues left after pruning, divided into chains as follows: A: 50 B: 32 C: 53 D: 33 CC for partial structure against native data = 44.37 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.476, Connect. = 0.761 for dens.mod. cycle 1 = 0.300, Contrast = 0.542, Connect. = 0.781 for dens.mod. cycle 2 = 0.300, Contrast = 0.651, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.656, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.665, Connect. = 0.804 for dens.mod. cycle 5 = 0.300, Contrast = 0.666, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 0.668, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.668, Connect. = 0.806 for dens.mod. cycle 8 = 0.300, Contrast = 0.669, Connect. = 0.807 for dens.mod. cycle 9 TimeTaking 42.48