++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:23:47 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-mrncs/2pg4-2.2-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2pg4-2.2-parrot-mrncs/2pg4-2.2-parrot-mrncs.ins Phases from ./2pg4-2.2-parrot-mrncs/2pg4-2.2-parrot-mrncs.phi Native data from ./2pg4-2.2-parrot-mrncs/2pg4-2.2-parrot-mrncs.hkl Listing output to ./2pg4-2.2-parrot-mrncs/2pg4-2.2-parrot-mrncs.lst Phases output to ./2pg4-2.2-parrot-mrncs/2pg4-2.2-parrot-mrncs.phs Poly-Ala trace output to ./2pg4-2.2-parrot-mrncs/2pg4-2.2-parrot-mrncs.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-mrncs/2pg4-2.2-parrot-mrncs.phi 11724 Reflections read from file ./2pg4-2.2-parrot-mrncs/2pg4-2.2-parrot-mrncs.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 = 0.296, Contrast = 0.369, Connect. = 0.753 for dens.mod. cycle 1 = 0.300, Contrast = 0.379, Connect. = 0.721 for dens.mod. cycle 2 = 0.300, Contrast = 0.459, Connect. = 0.756 for dens.mod. cycle 3 = 0.300, Contrast = 0.502, Connect. = 0.771 for dens.mod. cycle 4 = 0.300, Contrast = 0.531, Connect. = 0.780 for dens.mod. cycle 5 = 0.300, Contrast = 0.548, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.561, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.793 for dens.mod. cycle 8 = 0.300, Contrast = 0.578, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.581, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 784 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 187 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 11.471 1.654 0.366 0.827 0.889 0.667 CB 1.434 B: 9 12.663 1.861 0.310 0.905 1.000 1.000 CB 1.307 C: 11 12.162 1.644 0.495 0.828 1.000 0.800 CB 1.179 10 residues pruned to eliminate duplicates D: 9 10.262 1.694 0.113 0.817 1.000 0.750 CB 1.461 9 residues pruned to eliminate duplicates E: 10 8.044 1.790 0.590 0.558 0.778 0.667 CB 1.145 F: 13 12.118 1.881 0.295 0.721 0.917 0.833 CB 1.283 9 residues pruned to eliminate duplicates G: 9 12.919 1.846 0.381 0.884 1.000 0.875 CB 1.295 10 residues pruned to eliminate duplicates H: 6 5.054 1.814 0.710 0.771 0.600 0.600 CB 0.956 I: 7 10.664 1.692 1.052 0.773 0.833 0.500 CA 1.182 7 residues pruned to eliminate duplicates J: 10 6.519 1.772 0.471 0.548 0.778 0.556 CB 1.022 10 residues pruned to eliminate duplicates K: 19 15.625 1.699 0.530 0.780 0.889 0.611 CB 1.246 L: 10 8.811 1.834 0.579 0.593 0.778 0.778 CB 1.192 10 residues pruned to eliminate duplicates M: 17 14.724 1.722 0.458 0.857 0.875 0.688 CB 1.234 19 residues pruned to eliminate duplicates N: 7 6.884 1.734 0.691 0.683 0.833 0.667 CB 0.972 O: 9 15.783 1.879 0.540 0.869 1.000 0.875 CB 1.409 9 residues pruned to eliminate duplicates P: 11 11.360 1.704 0.374 0.854 0.800 0.600 CB 1.417 11 residues pruned to eliminate duplicates Q: 9 14.436 1.794 0.351 0.825 1.000 0.750 CA 1.589 8 residues pruned to eliminate duplicates R: 9 12.371 1.798 0.242 0.856 1.000 0.750 CA 1.445 9 residues pruned to eliminate duplicates S: 13 3.965 1.513 0.323 0.225 0.833 0.667 CB 0.946 5 residues pruned to eliminate duplicates T: 10 12.048 1.645 0.667 0.829 0.889 0.778 O 1.240 10 residues pruned to eliminate duplicates U: 8 13.388 1.851 0.545 0.792 0.857 0.429 CB 1.597 10 residues pruned to eliminate duplicates V: 7 5.700 1.540 0.747 0.822 0.833 0.667 CB 0.785 7 residues pruned to eliminate duplicates W: 8 9.203 1.535 0.724 0.685 0.857 0.571 CB 1.295 X: 15 10.352 1.606 0.388 0.578 0.929 0.714 CB 1.239 Y: 9 7.206 1.603 0.819 0.735 0.750 0.375 CB 0.943 7 residues pruned to eliminate duplicates Z: 16 22.996 1.700 0.991 0.825 1.000 0.533 CB 1.324 17 residues pruned to eliminate duplicates Z: 20 10.488 1.614 0.527 0.486 0.842 0.474 CB 1.176 20 residues pruned to eliminate duplicates Z: 7 3.039 1.510 0.804 0.631 0.667 0.500 CB 0.604 7 residues pruned to eliminate duplicates Z: 16 13.940 1.654 0.730 0.769 0.933 0.600 CB 1.062 14 residues pruned to eliminate duplicates Z: 6 3.554 1.624 0.530 0.462 0.600 0.600 N 1.109 6 residues pruned to eliminate duplicates Z: 21 13.274 1.616 0.498 0.732 0.900 0.400 CB 1.106 21 residues pruned to eliminate duplicates Z: 16 10.424 1.630 0.588 0.725 0.933 0.467 CB 0.910 16 residues pruned to eliminate duplicates Z: 6 3.175 1.454 0.352 0.496 0.800 0.400 O 0.907 Z: 11 13.058 1.639 0.355 0.825 1.000 0.600 CB 1.403 11 residues pruned to eliminate duplicates Z: 7 5.959 1.580 0.592 0.805 1.000 0.833 CB 0.741 Z: 9 12.440 1.736 0.393 0.834 1.000 0.750 CA 1.363 8 residues pruned to eliminate duplicates Z: 16 11.323 1.785 0.590 0.597 0.733 0.600 CB 1.280 16 residues pruned to eliminate duplicates Z: 18 14.121 1.666 0.512 0.608 0.882 0.706 CB 1.391 10 residues pruned to eliminate duplicates Z: 10 7.368 1.410 0.514 0.770 0.889 0.667 CB 1.019 Z: 13 11.635 1.603 0.664 0.628 1.000 0.667 CB 1.116 14 residues pruned to eliminate duplicates Z: 7 4.301 1.642 0.502 0.292 0.667 0.333 N 1.347 Z: 7 12.543 1.629 1.380 0.834 1.000 0.667 CB 0.990 6 residues pruned to eliminate duplicates 7 1.769 1.400 0.473 0.368 0.500 0.500 CB 0.807 ? Z: 8 4.488 1.417 0.407 0.516 0.714 0.714 C 1.172 7 residues pruned to eliminate duplicates Z: 8 7.264 1.731 0.406 0.447 1.000 0.571 N 1.191 Z: 7 7.483 1.497 0.699 0.834 0.833 0.667 CA 1.080 Z: 10 11.779 1.767 0.371 0.840 0.889 0.889 CB 1.361 10 residues pruned to eliminate duplicates Z: 10 4.777 1.504 0.200 0.819 1.000 0.667 CB 0.669 Z: 7 6.146 1.766 0.013 0.635 0.833 0.333 CB 1.482 6 residues pruned to eliminate duplicates Z: 9 13.986 1.799 0.300 0.860 1.000 0.750 CB 1.554 9 residues pruned to eliminate duplicates Z: 20 11.282 1.577 0.401 0.483 0.947 0.579 CB 1.258 14 residues pruned to eliminate duplicates Z: 14 10.729 1.440 0.359 0.847 0.923 0.615 O 1.223 Z: 8 12.164 1.899 0.745 0.905 1.000 0.857 CB 0.988 8 residues pruned to eliminate duplicates Z: 27 15.061 1.771 0.695 0.478 0.885 0.462 CB 1.138 6 residues pruned to eliminate duplicates Z: 12 14.236 1.735 0.341 0.912 1.000 0.909 CB 1.306 12 residues pruned to eliminate duplicates Z: 17 10.436 1.415 0.629 0.773 0.938 0.625 O 0.949 21 residues pruned to eliminate duplicates Z: 9 4.547 1.553 0.320 0.856 1.000 1.000 CB 0.579 Z: 7 9.105 1.593 0.837 0.819 1.000 0.833 CB 0.963 7 residues pruned to eliminate duplicates Z: 9 11.819 1.520 0.974 0.839 1.000 0.875 CB 1.040 Z: 12 7.338 1.776 0.555 0.532 0.818 0.636 CB 0.949 12 residues pruned to eliminate duplicates 6 1.750 1.276 0.216 0.646 1.000 0.600 CB 0.440 ? Z: 9 10.592 1.545 0.804 0.867 1.000 0.750 CB 0.983 9 residues pruned to eliminate duplicates Z: 15 6.876 1.657 0.355 0.462 0.786 0.571 CB 1.083 15 residues pruned to eliminate duplicates Z: 20 12.057 1.664 0.529 0.563 0.789 0.579 CB 1.296 42 residues pruned to eliminate duplicates Z: 7 12.221 1.615 1.193 0.871 1.000 0.833 CB 1.028 8 residues pruned to eliminate duplicates Z: 24 12.868 1.625 0.687 0.499 0.826 0.565 CB 1.186 24 residues pruned to eliminate duplicates Z: 8 6.444 1.410 0.599 0.716 0.857 0.714 CB 1.036 7 residues pruned to eliminate duplicates Z: 9 4.296 1.308 0.610 0.574 0.750 0.375 N 0.896 Z: 7 4.926 1.604 0.385 0.804 1.000 0.833 CB 0.695 9 residues pruned to eliminate duplicates Z: 25 12.495 1.683 0.733 0.509 0.792 0.500 CB 1.094 25 residues pruned to eliminate duplicates Z: 15 15.448 1.666 0.748 0.852 0.929 0.929 CA 1.129 15 residues pruned to eliminate duplicates Z: 10 4.951 1.507 0.352 0.703 0.889 0.667 CB 0.757 10 residues pruned to eliminate duplicates 6 1.894 1.425 0.840 0.489 0.800 0.400 CB 0.408 ? Z: 6 7.814 1.394 0.792 0.842 1.000 0.600 CB 1.043 Z: 7 3.556 1.209 0.363 0.518 1.000 0.667 N 0.865 Z: 8 3.298 1.486 0.260 0.315 0.857 0.286 O 0.953 Z: 9 4.493 1.511 0.242 0.419 0.875 0.375 CB 1.053 14 residues pruned to eliminate duplicates Z: 10 12.343 1.711 0.567 0.834 0.889 0.778 CB 1.294 10 residues pruned to eliminate duplicates 6 1.417 1.411 0.004 0.391 0.800 0.600 CB 0.628 ? Z: 15 13.154 1.640 0.565 0.815 0.929 0.857 CB 1.121 24 residues pruned to eliminate duplicates Z: 13 8.150 1.599 0.362 0.765 0.833 0.667 CB 1.025 13 residues pruned to eliminate duplicates Z: 7 2.352 1.485 0.669 0.255 0.500 0.500 CB 1.027 Z: 14 7.081 1.521 0.304 0.894 1.000 0.769 CB 0.710 14 residues pruned to eliminate duplicates 7 1.720 1.050 0.998 0.245 0.667 0.500 CB 0.674 ? Z: 14 11.746 1.560 0.580 0.797 0.846 0.692 CB 1.204 16 residues pruned to eliminate duplicates Z: 12 15.711 1.641 0.642 0.916 1.000 0.818 CB 1.242 12 residues pruned to eliminate duplicates Z: 6 3.623 1.350 0.923 0.786 0.800 0.400 CB 0.607 Z: 13 8.353 1.387 0.980 0.854 0.917 0.667 CB 0.708 14 residues pruned to eliminate duplicates Z: 6 8.343 1.467 1.062 0.858 1.000 0.800 CB 0.908 Z: 8 5.493 1.558 0.839 0.801 0.857 0.857 CB 0.649 8 residues pruned to eliminate duplicates Z: 6 2.694 1.388 0.055 0.488 1.000 0.600 CB 0.834 Z: 18 10.771 1.710 0.584 0.499 0.941 0.647 CB 1.026 18 residues pruned to eliminate duplicates Z: 18 10.536 1.378 0.694 0.793 0.882 0.471 CB 0.959 18 residues pruned to eliminate duplicates 128 residues left after pruning, divided into chains as follows: A: 16 B: 11 C: 26 D: 35 E: 15 F: 13 G: 12 CC for partial structure against native data = 25.61 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.439, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.521, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.604, Connect. = 0.790 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.792 for dens.mod. cycle 4 = 0.300, Contrast = 0.625, Connect. = 0.795 for dens.mod. cycle 5 = 0.300, Contrast = 0.630, Connect. = 0.797 for dens.mod. cycle 6 = 0.300, Contrast = 0.636, Connect. = 0.798 for dens.mod. cycle 7 = 0.300, Contrast = 0.638, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 0.641, Connect. = 0.801 for dens.mod. cycle 9 = 0.300, Contrast = 0.642, Connect. = 0.803 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 717 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 184 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 20.944 2.127 0.559 0.847 0.900 0.700 CB 1.648 B: 11 12.510 1.992 0.230 0.832 0.900 0.800 CB 1.347 11 residues pruned to eliminate duplicates C: 10 22.604 2.162 0.580 0.896 1.000 0.778 CB 1.581 10 residues pruned to eliminate duplicates D: 11 16.931 2.079 0.467 0.759 0.900 0.800 CB 1.550 11 residues pruned to eliminate duplicates E: 10 17.169 2.132 0.294 0.825 1.000 0.778 CB 1.565 10 residues pruned to eliminate duplicates F: 19 15.564 1.801 0.403 0.848 0.833 0.611 CB 1.292 G: 12 13.531 1.902 0.448 0.791 0.909 0.636 CB 1.262 12 residues pruned to eliminate duplicates H: 11 17.346 1.966 0.461 0.811 0.900 0.600 CA 1.618 I: 9 11.892 1.926 0.286 0.757 0.875 0.500 N 1.543 J: 9 13.567 2.250 0.273 0.774 0.875 0.750 CB 1.503 9 residues pruned to eliminate duplicates K: 10 16.961 2.041 0.229 0.861 1.000 0.778 CA 1.655 10 residues pruned to eliminate duplicates L: 8 11.438 1.915 0.548 0.825 0.857 0.571 CB 1.284 8 residues pruned to eliminate duplicates M: 14 15.023 1.764 0.327 0.833 0.923 0.692 CB 1.447 N: 7 12.828 2.000 0.714 0.853 0.833 0.667 CB 1.355 7 residues pruned to eliminate duplicates O: 8 15.143 1.959 0.816 0.871 0.857 0.571 CB 1.369 9 residues pruned to eliminate duplicates P: 16 18.729 1.819 0.702 0.816 0.867 0.733 CB 1.370 Q: 38 32.728 1.987 0.793 0.704 0.919 0.541 CB 1.366 31 residues pruned to eliminate duplicates R: 16 21.513 1.861 0.612 0.876 0.933 0.667 CB 1.442 16 residues pruned to eliminate duplicates S: 17 20.939 1.883 0.589 0.875 0.938 0.750 CA 1.357 8 residues pruned to eliminate duplicates T: 31 17.444 1.878 0.585 0.534 0.733 0.500 CB 1.411 31 residues pruned to eliminate duplicates U: 15 26.065 1.914 0.785 0.887 1.000 0.857 CB 1.470 16 residues pruned to eliminate duplicates V: 21 20.542 1.738 0.662 0.795 0.950 0.650 CB 1.292 21 residues pruned to eliminate duplicates W: 19 21.789 1.899 0.552 0.884 1.000 0.722 CB 1.259 14 residues pruned to eliminate duplicates X: 11 18.320 1.973 0.525 0.792 1.000 0.800 CA 1.490 11 residues pruned to eliminate duplicates Y: 15 22.839 2.034 0.456 0.883 1.000 0.786 CA 1.490 15 residues pruned to eliminate duplicates Z: 9 16.891 2.334 0.373 0.868 0.875 0.875 CB 1.557 9 residues pruned to eliminate duplicates Z: 7 9.036 1.965 0.206 0.897 0.833 0.833 CB 1.337 Z: 16 20.400 1.997 0.614 0.840 0.867 0.533 CA 1.407 16 residues pruned to eliminate duplicates Z: 15 22.097 2.015 0.470 0.857 1.000 0.857 CA 1.469 15 residues pruned to eliminate duplicates Z: 19 18.645 1.882 0.572 0.889 0.944 0.556 CB 1.133 17 residues pruned to eliminate duplicates Z: 13 15.776 2.124 0.385 0.749 0.917 0.833 CB 1.352 13 residues pruned to eliminate duplicates Z: 9 5.736 1.528 0.451 0.477 0.750 0.500 CB 1.248 Z: 9 7.765 1.672 0.737 0.793 0.875 0.625 CB 0.835 9 residues pruned to eliminate duplicates Z: 10 17.271 2.005 0.446 0.799 1.000 1.000 CA 1.529 10 residues pruned to eliminate duplicates Z: 9 12.110 1.821 0.617 0.873 1.000 0.750 CB 1.059 9 residues pruned to eliminate duplicates Z: 15 20.250 1.988 0.635 0.649 0.857 0.714 CB 1.691 15 residues pruned to eliminate duplicates Z: 11 20.877 1.895 0.707 0.856 1.000 0.500 CB 1.505 10 residues pruned to eliminate duplicates Z: 37 19.966 1.900 0.304 0.500 0.917 0.583 CB 1.466 37 residues pruned to eliminate duplicates Z: 11 23.712 1.983 0.799 0.836 1.000 0.800 CB 1.573 12 residues pruned to eliminate duplicates Z: 12 16.182 1.722 0.829 0.922 0.909 0.818 CB 1.199 Z: 13 14.724 1.682 0.819 0.875 0.833 0.583 CB 1.212 6 residues pruned to eliminate duplicates Z: 20 14.922 1.807 0.529 0.799 0.895 0.526 CB 1.066 20 residues pruned to eliminate duplicates Z: 16 23.205 1.868 0.670 0.869 0.933 0.733 CB 1.503 16 residues pruned to eliminate duplicates Z: 18 19.312 1.901 0.723 0.872 1.000 0.412 CB 1.042 18 residues pruned to eliminate duplicates Z: 19 13.686 1.778 0.336 0.806 0.889 0.667 CB 1.170 19 residues pruned to eliminate duplicates Z: 7 10.187 1.945 0.671 0.898 0.833 0.833 CB 1.098 7 residues pruned to eliminate duplicates Z: 6 4.254 1.793 0.098 0.475 0.800 0.400 CB 1.239 Z: 9 10.158 1.705 0.733 0.799 1.000 0.625 CB 0.936 9 residues pruned to eliminate duplicates Z: 7 10.812 1.980 0.499 0.853 0.833 0.833 CB 1.319 7 residues pruned to eliminate duplicates Z: 8 4.244 1.418 0.032 0.858 0.857 0.429 CB 0.942 8 residues pruned to eliminate duplicates Z: 7 9.542 1.928 0.388 0.844 0.833 0.833 CB 1.300 7 residues pruned to eliminate duplicates Z: 7 15.099 2.025 0.327 0.860 1.000 1.000 N 1.686 7 residues pruned to eliminate duplicates Z: 15 21.178 1.885 0.592 0.883 0.929 0.786 CB 1.468 15 residues pruned to eliminate duplicates Z: 21 20.144 1.809 0.473 0.848 1.000 0.750 CB 1.254 21 residues pruned to eliminate duplicates Z: 7 7.224 1.671 0.184 0.845 1.000 0.667 CB 1.108 7 residues pruned to eliminate duplicates Z: 12 11.546 1.698 0.512 0.863 0.909 0.909 CB 1.094 12 residues pruned to eliminate duplicates Z: 10 13.688 1.967 0.268 0.819 1.000 0.778 CA 1.387 10 residues pruned to eliminate duplicates Z: 6 5.781 1.512 0.325 0.824 1.000 0.600 CB 0.975 Z: 15 22.420 1.866 0.504 0.865 1.000 0.714 N 1.563 15 residues pruned to eliminate duplicates Z: 9 7.335 1.688 0.369 0.477 0.875 0.500 O 1.312 8 residues pruned to eliminate duplicates Z: 11 7.927 1.591 0.366 0.834 0.900 0.700 CB 0.961 11 residues pruned to eliminate duplicates Z: 16 22.455 2.023 0.448 0.928 1.000 0.867 CB 1.386 16 residues pruned to eliminate duplicates Z: 18 19.921 1.911 0.636 0.856 0.882 0.647 CB 1.292 18 residues pruned to eliminate duplicates Z: 19 19.192 1.744 0.616 0.856 0.889 0.667 CB 1.331 19 residues pruned to eliminate duplicates Z: 11 7.424 1.669 0.112 0.741 0.900 0.700 CB 1.133 11 residues pruned to eliminate duplicates Z: 13 18.154 1.918 0.500 0.906 1.000 0.833 CA 1.296 13 residues pruned to eliminate duplicates Z: 20 19.923 1.755 0.742 0.822 0.895 0.421 CB 1.263 20 residues pruned to eliminate duplicates Z: 30 21.912 1.921 0.493 0.555 0.931 0.724 CB 1.444 23 residues pruned to eliminate duplicates Z: 13 13.527 1.661 0.700 0.912 1.000 0.917 CB 0.979 13 residues pruned to eliminate duplicates Z: 21 22.029 1.825 0.826 0.849 1.000 0.550 CB 1.096 21 residues pruned to eliminate duplicates Z: 9 8.561 1.660 0.620 0.539 0.875 0.625 CA 1.238 5 residues pruned to eliminate duplicates Z: 9 12.130 1.809 0.370 0.862 0.875 0.500 CB 1.451 9 residues pruned to eliminate duplicates Z: 12 16.496 1.762 0.445 0.852 1.000 0.636 CA 1.446 11 residues pruned to eliminate duplicates Z: 12 12.423 1.775 0.591 0.808 0.909 0.545 CB 1.116 12 residues pruned to eliminate duplicates Z: 19 17.502 1.742 0.745 0.829 0.944 0.667 CB 1.081 19 residues pruned to eliminate duplicates Z: 16 18.927 1.884 0.467 0.842 1.000 0.600 CA 1.318 16 residues pruned to eliminate duplicates Z: 11 7.649 1.729 0.289 0.419 0.800 0.700 CB 1.476 11 residues pruned to eliminate duplicates Z: 15 15.571 1.921 0.404 0.538 0.929 0.643 CA 1.601 15 residues pruned to eliminate duplicates Z: 10 5.347 1.631 0.345 0.431 0.778 0.333 CB 1.122 9 residues pruned to eliminate duplicates Z: 42 21.149 1.932 0.506 0.504 0.854 0.537 CB 1.325 42 residues pruned to eliminate duplicates Z: 10 19.270 2.014 0.526 0.811 1.000 0.667 CA 1.595 10 residues pruned to eliminate duplicates Z: 10 20.668 2.041 0.483 0.889 1.000 0.889 CA 1.639 10 residues pruned to eliminate duplicates Z: 25 17.608 1.954 0.353 0.511 0.875 0.667 CB 1.536 25 residues pruned to eliminate duplicates Z: 16 24.327 1.973 0.537 0.874 1.000 0.467 CB 1.508 16 residues pruned to eliminate duplicates Z: 8 16.074 1.975 0.770 0.866 0.857 0.571 CB 1.485 8 residues pruned to eliminate duplicates Z: 8 13.115 1.885 0.457 0.839 0.857 0.714 CB 1.572 8 residues pruned to eliminate duplicates Z: 12 13.895 2.115 0.088 0.672 1.000 0.818 CB 1.553 12 residues pruned to eliminate duplicates Z: 9 17.262 1.920 0.683 0.802 1.000 0.750 CA 1.451 9 residues pruned to eliminate duplicates Z: 13 14.919 1.610 0.603 0.904 1.000 0.917 CB 1.189 13 residues pruned to eliminate duplicates Z: 7 3.507 1.932 -0.374 0.424 1.000 0.833 CB 1.281 7 residues pruned to eliminate duplicates Z: 8 4.431 1.664 0.408 0.681 0.857 0.714 CB 0.706 Z: 7 6.801 1.749 0.229 0.710 1.000 0.500 CB 1.067 7 residues pruned to eliminate duplicates Z: 8 4.112 1.666 0.020 0.573 1.000 0.571 CB 0.853 8 residues pruned to eliminate duplicates Z: 27 17.770 1.862 0.584 0.679 0.846 0.577 CB 1.184 33 residues pruned to eliminate duplicates Z: 7 8.734 1.679 0.205 0.843 1.000 0.667 CB 1.312 7 residues pruned to eliminate duplicates Z: 7 5.919 1.325 0.809 0.826 0.833 0.667 CB 0.912 7 residues pruned to eliminate duplicates Z: 29 20.591 1.925 0.597 0.669 0.857 0.679 CB 1.264 29 residues pruned to eliminate duplicates Z: 17 12.587 1.701 0.536 0.547 0.875 0.438 CB 1.316 17 residues pruned to eliminate duplicates Z: 7 3.444 1.522 0.749 0.410 0.667 0.333 CB 0.870 Z: 6 6.899 1.481 0.771 0.880 1.000 0.800 CA 0.853 6 residues pruned to eliminate duplicates Z: 11 9.949 1.806 0.537 0.789 0.900 0.600 CB 0.978 11 residues pruned to eliminate duplicates Z: 19 16.012 1.822 0.615 0.842 0.889 0.667 CB 1.075 19 residues pruned to eliminate duplicates Z: 49 26.964 1.950 0.487 0.621 0.917 0.625 CB 1.305 49 residues pruned to eliminate duplicates Z: 14 15.376 1.597 0.963 0.876 0.923 0.692 CB 1.071 12 residues pruned to eliminate duplicates Z: 11 10.349 1.634 0.396 0.881 1.000 0.900 CB 1.039 11 residues pruned to eliminate duplicates Z: 63 28.562 1.908 0.495 0.576 0.855 0.629 CB 1.383 95 residues pruned to eliminate duplicates Z: 11 6.489 1.610 0.741 0.419 0.800 0.400 CB 0.995 11 residues pruned to eliminate duplicates Z: 9 18.737 2.130 0.287 0.868 1.000 0.875 CA 1.766 Z: 11 12.787 1.867 0.949 0.528 0.900 0.500 CB 1.201 11 residues pruned to eliminate duplicates Z: 35 19.569 1.874 0.582 0.551 0.824 0.500 CB 1.308 44 residues pruned to eliminate duplicates Z: 13 11.826 1.615 0.709 0.860 0.833 0.667 CB 1.091 14 residues pruned to eliminate duplicates Z: 11 10.370 1.695 0.648 0.492 1.000 0.900 CB 1.183 11 residues pruned to eliminate duplicates Z: 12 7.371 1.483 0.473 0.558 0.818 0.545 CB 1.176 12 residues pruned to eliminate duplicates Z: 7 3.824 1.551 -0.067 0.504 0.833 0.500 C 1.289 Z: 9 10.615 1.798 0.099 0.707 1.000 0.875 CA 1.574 9 residues pruned to eliminate duplicates Z: 7 5.340 1.946 0.219 0.824 0.833 0.500 CB 0.832 7 residues pruned to eliminate duplicates Z: 16 12.795 1.648 0.837 0.872 0.867 0.600 CB 0.917 16 residues pruned to eliminate duplicates Z: 12 10.863 1.706 0.504 0.642 0.909 0.636 CB 1.230 11 residues pruned to eliminate duplicates Z: 19 19.964 1.831 0.676 0.812 0.833 0.556 CB 1.402 Z: 21 16.560 1.874 0.445 0.612 0.900 0.750 CB 1.367 6 residues pruned to eliminate duplicates Z: 9 18.143 2.041 0.394 0.880 1.000 0.875 N 1.634 9 residues pruned to eliminate duplicates Z: 29 15.409 1.845 0.501 0.471 0.786 0.571 CB 1.377 34 residues pruned to eliminate duplicates Z: 6 10.625 1.891 0.447 0.839 1.000 0.200 CB 1.297 6 residues pruned to eliminate duplicates Z: 6 8.010 1.802 0.426 0.773 0.800 0.400 CA 1.369 6 residues pruned to eliminate duplicates Z: 6 3.422 1.364 0.500 0.445 0.800 0.600 N 0.989 Z: 15 21.602 1.926 0.358 0.877 1.000 0.857 CB 1.603 15 residues pruned to eliminate duplicates Z: 6 4.513 1.493 -0.005 0.853 1.000 0.800 CA 1.003 Z: 15 22.856 1.877 0.551 0.877 1.000 0.643 CB 1.524 15 residues pruned to eliminate duplicates Z: 18 14.811 1.765 0.811 0.599 0.824 0.529 CB 1.242 18 residues pruned to eliminate duplicates Z: 19 23.332 1.784 0.567 0.910 0.944 0.778 CB 1.477 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 37 22.690 1.991 0.400 0.726 0.917 0.778 CB 1.206 37 residues pruned to eliminate duplicates Z: 15 13.728 1.921 0.458 0.725 1.000 0.571 CB 1.069 15 residues pruned to eliminate duplicates Z: 36 26.010 2.029 0.438 0.742 0.971 0.686 CB 1.249 36 residues pruned to eliminate duplicates Z: 29 19.992 1.920 0.450 0.641 0.893 0.607 CB 1.332 34 residues pruned to eliminate duplicates Z: 17 18.728 1.932 0.526 0.841 0.938 0.562 CB 1.263 17 residues pruned to eliminate duplicates Z: 26 20.334 1.843 0.594 0.712 0.960 0.680 CB 1.190 26 residues pruned to eliminate duplicates Z: 28 14.453 1.933 0.229 0.624 0.852 0.667 CB 1.223 28 residues pruned to eliminate duplicates Z: 24 16.915 1.904 0.387 0.716 0.913 0.696 CB 1.203 24 residues pruned to eliminate duplicates Z: 32 19.542 1.873 0.429 0.658 0.935 0.677 CB 1.211 32 residues pruned to eliminate duplicates Z: 23 23.649 1.925 0.534 0.769 1.000 0.773 CB 1.345 30 residues pruned to eliminate duplicates Z: 7 14.338 1.788 0.751 0.798 1.000 0.500 O 1.440 7 residues pruned to eliminate duplicates Z: 22 17.444 2.018 0.437 0.660 0.905 0.714 CB 1.252 22 residues pruned to eliminate duplicates Z: 24 23.193 1.901 0.545 0.768 1.000 0.783 CB 1.299 24 residues pruned to eliminate duplicates Z: 23 21.799 1.929 0.502 0.763 0.955 0.682 CB 1.331 23 residues pruned to eliminate duplicates Z: 15 14.775 2.080 0.242 0.695 0.929 0.929 CB 1.378 15 residues pruned to eliminate duplicates Z: 44 22.063 1.974 0.425 0.637 0.884 0.581 CB 1.190 44 residues pruned to eliminate duplicates Z: 39 26.368 1.953 0.529 0.720 0.947 0.711 CB 1.240 39 residues pruned to eliminate duplicates Z: 13 10.691 2.095 -0.015 0.699 0.917 0.667 CB 1.361 13 residues pruned to eliminate duplicates Z: 40 24.607 1.935 0.482 0.694 0.949 0.667 CB 1.213 40 residues pruned to eliminate duplicates Z: 37 27.055 2.032 0.491 0.707 0.944 0.722 CB 1.306 37 residues pruned to eliminate duplicates Z: 37 25.719 1.994 0.440 0.722 0.944 0.778 CB 1.293 37 residues pruned to eliminate duplicates Z: 14 15.696 2.112 0.482 0.614 0.846 0.769 CB 1.475 14 residues pruned to eliminate duplicates Z: 24 18.907 2.003 0.430 0.607 0.913 0.783 CB 1.362 24 residues pruned to eliminate duplicates Z: 53 32.344 1.942 0.499 0.702 0.885 0.654 CB 1.449 45 residues pruned to eliminate duplicates Z: 6 8.133 2.061 0.242 0.416 1.000 0.800 CB 1.551 6 residues pruned to eliminate duplicates Z: 13 11.605 1.913 0.395 0.634 0.833 0.500 CB 1.328 13 residues pruned to eliminate duplicates Z: 36 21.686 1.914 0.602 0.568 0.886 0.543 CB 1.264 36 residues pruned to eliminate duplicates Z: 59 33.010 1.884 0.576 0.601 0.966 0.552 CB 1.374 59 residues pruned to eliminate duplicates Z: 13 12.298 1.924 0.789 0.551 0.833 0.667 CB 1.177 13 residues pruned to eliminate duplicates Z: 12 17.860 2.005 0.664 0.698 1.000 0.909 CB 1.347 12 residues pruned to eliminate duplicates Z: 10 7.327 1.666 0.743 0.813 0.778 0.556 CB 0.824 10 residues pruned to eliminate duplicates Z: 22 18.090 1.912 0.642 0.609 0.905 0.667 CB 1.253 22 residues pruned to eliminate duplicates Z: 21 16.278 1.856 0.494 0.678 0.900 0.700 CB 1.238 20 residues pruned to eliminate duplicates Z: 21 19.753 1.741 0.645 0.795 0.900 0.650 CB 1.324 21 residues pruned to eliminate duplicates Z: 51 30.566 1.940 0.545 0.679 0.880 0.680 CB 1.391 51 residues pruned to eliminate duplicates Z: 18 14.897 1.955 0.429 0.572 0.882 0.647 CB 1.367 19 residues pruned to eliminate duplicates Z: 13 16.791 1.865 0.505 0.757 0.917 0.583 CB 1.498 13 residues pruned to eliminate duplicates Z: 11 8.930 1.725 0.402 0.713 0.900 0.600 CA 1.070 11 residues pruned to eliminate duplicates Z: 61 34.747 1.930 0.640 0.665 0.900 0.650 CB 1.351 62 residues pruned to eliminate duplicates Z: 17 13.869 1.737 0.791 0.699 0.812 0.625 CB 1.144 17 residues pruned to eliminate duplicates Z: 27 26.550 1.944 0.588 0.684 1.000 0.692 CB 1.425 27 residues pruned to eliminate duplicates Z: 13 15.994 1.853 0.746 0.833 0.917 0.833 CB 1.168 13 residues pruned to eliminate duplicates Z: 23 22.361 1.946 0.601 0.782 0.955 0.636 CB 1.250 23 residues pruned to eliminate duplicates Z: 24 24.054 1.924 0.814 0.744 0.913 0.826 CB 1.265 24 residues pruned to eliminate duplicates Z: 10 12.364 1.861 0.548 0.700 0.889 0.444 N 1.341 10 residues pruned to eliminate duplicates Z: 13 8.621 1.868 0.310 0.370 0.833 0.333 CA 1.402 13 residues pruned to eliminate duplicates Z: 21 14.912 1.886 0.320 0.485 0.950 0.700 CA 1.431 21 residues pruned to eliminate duplicates Z: 19 12.624 1.871 0.267 0.466 0.889 0.500 CB 1.461 19 residues pruned to eliminate duplicates Z: 35 24.080 1.898 0.687 0.552 0.941 0.500 CB 1.303 34 residues pruned to eliminate duplicates Z: 17 21.115 1.923 0.463 0.842 0.938 0.688 CA 1.493 17 residues pruned to eliminate duplicates Z: 39 26.377 1.938 0.432 0.608 0.921 0.605 CB 1.511 39 residues pruned to eliminate duplicates Z: 51 27.266 1.958 0.343 0.642 0.920 0.660 CB 1.396 51 residues pruned to eliminate duplicates Z: 31 22.375 1.912 0.456 0.573 0.967 0.733 CB 1.415 31 residues pruned to eliminate duplicates Z: 15 24.625 2.053 0.596 0.860 1.000 0.786 CB 1.477 15 residues pruned to eliminate duplicates Z: 46 29.463 1.901 0.537 0.529 1.000 0.622 CB 1.462 46 residues pruned to eliminate duplicates Z: 19 20.560 1.855 0.600 0.683 0.944 0.611 CA 1.460 19 residues pruned to eliminate duplicates Z: 66 30.636 1.903 0.486 0.602 0.908 0.615 CB 1.342 66 residues pruned to eliminate duplicates Z: 24 21.293 1.896 0.743 0.586 0.870 0.522 CB 1.422 24 residues pruned to eliminate duplicates Z: 21 13.602 1.856 0.449 0.468 0.850 0.600 CB 1.375 21 residues pruned to eliminate duplicates Z: 26 11.836 1.669 0.400 0.331 0.960 0.480 CB 1.270 17 residues pruned to eliminate duplicates Z: 36 18.537 1.947 0.197 0.481 0.914 0.686 CA 1.499 36 residues pruned to eliminate duplicates Z: 26 17.653 1.891 0.409 0.517 0.920 0.600 CB 1.417 26 residues pruned to eliminate duplicates Z: 35 20.938 1.864 0.477 0.469 0.912 0.441 CB 1.476 35 residues pruned to eliminate duplicates Z: 62 29.221 1.895 0.628 0.598 0.885 0.525 CB 1.248 62 residues pruned to eliminate duplicates Z: 80 33.229 1.891 0.444 0.612 0.886 0.570 CB 1.390 122 residues pruned to eliminate duplicates Z: 16 12.688 1.604 0.651 0.609 0.933 0.667 N 1.195 16 residues pruned to eliminate duplicates Z: 35 24.443 1.861 0.432 0.634 0.941 0.735 CB 1.473 35 residues pruned to eliminate duplicates Z: 40 29.552 1.920 0.721 0.605 0.897 0.641 CB 1.445 40 residues pruned to eliminate duplicates Z: 36 27.930 1.901 0.703 0.656 0.886 0.571 CB 1.423 36 residues pruned to eliminate duplicates Z: 32 29.394 1.919 0.609 0.693 0.935 0.613 CB 1.531 32 residues pruned to eliminate duplicates Z: 35 28.749 1.968 0.769 0.634 0.853 0.618 CB 1.463 35 residues pruned to eliminate duplicates Z: 35 25.324 1.937 0.741 0.598 0.853 0.529 CB 1.375 35 residues pruned to eliminate duplicates Z: 35 22.628 1.894 0.568 0.618 0.853 0.618 CB 1.369 35 residues pruned to eliminate duplicates Z: 43 26.061 1.946 0.515 0.662 0.881 0.595 CB 1.332 43 residues pruned to eliminate duplicates Z: 45 27.904 1.909 0.665 0.632 0.909 0.636 CB 1.286 45 residues pruned to eliminate duplicates Z: 11 6.589 1.567 0.392 0.416 0.800 0.500 CB 1.304 11 residues pruned to eliminate duplicates Z: 10 6.225 1.518 0.223 0.562 0.889 0.667 CB 1.184 10 residues pruned to eliminate duplicates Z: 30 15.114 1.740 0.440 0.498 0.862 0.586 CB 1.302 30 residues pruned to eliminate duplicates Z: 12 21.115 1.971 0.778 0.791 0.909 0.636 CB 1.548 12 residues pruned to eliminate duplicates Z: 30 15.810 1.804 0.248 0.575 0.897 0.517 CB 1.353 30 residues pruned to eliminate duplicates Z: 20 20.254 1.832 0.503 0.659 0.947 0.632 CB 1.537 20 residues pruned to eliminate duplicates Z: 52 35.031 1.953 0.645 0.698 0.902 0.667 CB 1.414 52 residues pruned to eliminate duplicates Z: 12 14.573 1.836 0.981 0.676 0.818 0.455 CB 1.255 12 residues pruned to eliminate duplicates Z: 11 19.150 1.965 1.006 0.745 0.800 0.600 CB 1.542 11 residues pruned to eliminate duplicates Z: 11 13.621 1.860 0.848 0.725 0.800 0.700 CB 1.279 11 residues pruned to eliminate duplicates Z: 12 14.919 1.922 0.831 0.714 0.818 0.636 CB 1.288 12 residues pruned to eliminate duplicates Z: 10 23.461 1.963 1.122 0.894 0.889 0.778 CB 1.515 10 residues pruned to eliminate duplicates Z: 10 21.827 1.980 0.991 0.886 0.889 0.667 CB 1.498 10 residues pruned to eliminate duplicates Z: 10 8.112 1.867 0.399 0.604 0.667 0.556 CB 1.407 10 residues pruned to eliminate duplicates Z: 10 7.297 1.854 0.326 0.634 0.889 0.667 CB 0.981 10 residues pruned to eliminate duplicates Z: 9 11.576 1.906 0.460 0.690 1.000 0.625 CB 1.235 9 residues pruned to eliminate duplicates Z: 10 6.817 1.830 0.416 0.679 0.778 0.556 CB 0.956 10 residues pruned to eliminate duplicates Z: 9 13.519 1.893 0.523 0.763 0.875 0.625 CB 1.500 9 residues pruned to eliminate duplicates Z: 11 12.309 1.781 0.443 0.832 0.900 0.500 CB 1.264 11 residues pruned to eliminate duplicates Z: 13 10.396 1.747 0.352 0.742 0.833 0.583 CB 1.228 13 residues pruned to eliminate duplicates Z: 6 6.022 1.577 0.736 0.465 0.800 0.400 CB 1.274 Z: 7 8.801 1.492 0.796 0.851 0.833 0.500 N 1.191 13 residues pruned to eliminate duplicates Z: 6 6.067 1.535 0.545 0.591 0.800 0.800 CB 1.311 6 residues pruned to eliminate duplicates Z: 6 6.010 1.464 0.587 0.659 0.800 0.600 CA 1.248 6 residues pruned to eliminate duplicates Z: 10 9.675 1.832 0.314 0.637 0.889 0.667 CB 1.326 10 residues pruned to eliminate duplicates Z: 9 12.237 1.817 0.716 0.742 0.875 0.500 CB 1.277 9 residues pruned to eliminate duplicates Z: 11 11.267 1.646 0.817 0.589 0.900 0.300 CB 1.216 11 residues pruned to eliminate duplicates Z: 9 14.241 1.832 0.852 0.686 1.000 0.625 CB 1.251 9 residues pruned to eliminate duplicates Z: 12 13.497 1.671 0.940 0.832 1.000 0.455 CB 0.942 12 residues pruned to eliminate duplicates Z: 9 14.114 1.783 0.852 0.660 1.000 0.500 CB 1.302 9 residues pruned to eliminate duplicates Z: 13 12.826 1.634 0.650 0.787 0.917 0.750 CB 1.163 13 residues pruned to eliminate duplicates Z: 16 10.541 1.586 0.841 0.584 0.800 0.600 CB 1.075 16 residues pruned to eliminate duplicates Z: 12 12.560 1.631 0.844 0.796 0.818 0.636 CB 1.187 12 residues pruned to eliminate duplicates Z: 13 12.346 1.600 0.693 0.768 0.917 0.750 CB 1.132 13 residues pruned to eliminate duplicates 123 residues left after pruning, divided into chains as follows: A: 8 B: 13 C: 102 CC for partial structure against native data = 30.39 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.464, Connect. = 0.743 for dens.mod. cycle 1 = 0.300, Contrast = 0.540, Connect. = 0.767 for dens.mod. cycle 2 = 0.300, Contrast = 0.634, Connect. = 0.795 for dens.mod. cycle 3 = 0.300, Contrast = 0.638, Connect. = 0.797 for dens.mod. cycle 4 = 0.300, Contrast = 0.647, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.649, Connect. = 0.801 for dens.mod. cycle 6 = 0.300, Contrast = 0.654, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.654, Connect. = 0.804 for dens.mod. cycle 8 = 0.300, Contrast = 0.656, Connect. = 0.804 for dens.mod. cycle 9 = 0.300, Contrast = 0.656, Connect. = 0.805 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 716 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 179 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 21.750 2.190 0.517 0.909 0.889 0.667 CB 1.743 B: 11 18.202 2.017 0.383 0.810 1.000 0.900 CA 1.575 C: 10 18.988 2.178 0.287 0.813 1.000 0.778 CA 1.720 11 residues pruned to eliminate duplicates D: 11 18.102 2.002 0.597 0.742 0.900 0.700 CB 1.602 11 residues pruned to eliminate duplicates E: 11 19.299 2.074 0.422 0.863 1.000 0.800 CB 1.518 12 residues pruned to eliminate duplicates F: 10 19.381 2.156 0.400 0.804 1.000 0.778 CA 1.641 10 residues pruned to eliminate duplicates G: 10 22.570 2.245 0.469 0.843 1.000 0.778 CA 1.699 10 residues pruned to eliminate duplicates H: 10 20.854 2.262 0.538 0.833 0.889 0.667 CB 1.687 9 residues pruned to eliminate duplicates I: 8 14.716 1.912 0.535 0.834 1.000 0.857 CB 1.421 J: 46 33.149 2.153 0.498 0.705 0.889 0.756 CB 1.431 18 residues pruned to eliminate duplicates K: 9 16.351 2.226 0.410 0.828 0.875 0.875 CB 1.584 9 residues pruned to eliminate duplicates L: 9 13.843 1.844 0.442 0.720 1.000 0.500 N 1.509 9 residues pruned to eliminate duplicates M: 14 23.271 2.038 0.451 0.901 1.000 0.846 CB 1.558 N: 19 26.318 2.036 0.439 0.856 1.000 0.778 CB 1.561 19 residues pruned to eliminate duplicates O: 10 19.541 2.168 0.337 0.829 0.889 0.667 CA 1.903 10 residues pruned to eliminate duplicates P: 9 12.199 1.967 0.437 0.866 1.000 0.875 CB 1.117 9 residues pruned to eliminate duplicates Q: 10 21.838 2.086 0.668 0.872 1.000 0.667 CB 1.525 10 residues pruned to eliminate duplicates R: 10 15.747 2.178 0.196 0.836 0.889 0.667 CB 1.697 10 residues pruned to eliminate duplicates S: 15 14.016 1.710 0.365 0.873 0.786 0.643 CB 1.487 T: 15 20.822 1.987 0.582 0.865 0.857 0.714 CB 1.513 15 residues pruned to eliminate duplicates U: 11 13.726 1.983 0.557 0.747 0.800 0.600 N 1.408 11 residues pruned to eliminate duplicates V: 12 15.438 1.960 0.431 0.773 0.909 0.636 CB 1.434 12 residues pruned to eliminate duplicates W: 14 21.909 2.030 0.593 0.885 0.846 0.692 CB 1.603 14 residues pruned to eliminate duplicates X: 6 11.259 1.987 0.395 0.801 1.000 0.800 CB 1.396 6 residues pruned to eliminate duplicates Y: 15 13.334 1.697 0.420 0.837 0.857 0.714 CB 1.290 15 residues pruned to eliminate duplicates Z: 7 19.009 1.969 0.897 0.867 1.000 0.667 CB 1.520 7 residues pruned to eliminate duplicates Z: 6 12.470 1.994 0.445 0.794 1.000 1.000 CB 1.496 6 residues pruned to eliminate duplicates Z: 11 15.998 1.947 0.380 0.843 0.900 0.600 N 1.558 11 residues pruned to eliminate duplicates Z: 51 30.583 2.076 0.414 0.653 0.900 0.700 CB 1.419 51 residues pruned to eliminate duplicates Z: 6 12.256 2.011 0.339 0.864 1.000 1.000 CB 1.492 6 residues pruned to eliminate duplicates Z: 20 20.216 1.945 0.453 0.855 0.895 0.737 CB 1.354 20 residues pruned to eliminate duplicates Z: 47 34.645 2.104 0.532 0.686 0.935 0.761 CB 1.430 47 residues pruned to eliminate duplicates Z: 59 29.017 2.030 0.467 0.587 0.828 0.586 CB 1.422 59 residues pruned to eliminate duplicates Z: 20 23.627 1.886 0.598 0.872 1.000 0.789 CB 1.311 20 residues pruned to eliminate duplicates Z: 18 17.945 2.028 0.292 0.873 0.882 0.471 CB 1.371 18 residues pruned to eliminate duplicates Z: 6 8.432 1.799 0.422 0.742 1.000 1.000 CA 1.187 6 residues pruned to eliminate duplicates Z: 10 22.975 2.099 0.679 0.823 1.000 0.667 CB 1.644 10 residues pruned to eliminate duplicates Z: 7 7.674 1.804 0.376 0.670 0.833 0.833 CA 1.294 7 residues pruned to eliminate duplicates Z: 9 11.212 1.928 0.622 0.570 0.750 0.625 CB 1.579 9 residues pruned to eliminate duplicates Z: 15 28.615 2.001 0.788 0.902 1.000 0.786 CB 1.525 14 residues pruned to eliminate duplicates Z: 20 23.706 2.002 0.288 0.899 1.000 0.789 CB 1.508 20 residues pruned to eliminate duplicates Z: 14 16.166 1.745 0.571 0.824 0.846 0.692 CB 1.460 15 residues pruned to eliminate duplicates Z: 7 6.652 1.946 0.574 0.718 1.000 1.000 CB 0.728 Z: 9 9.801 1.860 0.301 0.653 1.000 0.750 CB 1.242 7 residues pruned to eliminate duplicates Z: 13 18.423 1.884 0.544 0.826 1.000 0.833 CB 1.378 13 residues pruned to eliminate duplicates Z: 15 17.539 1.709 0.611 0.913 1.000 0.929 CB 1.205 Z: 15 24.192 1.943 0.556 0.840 1.000 0.714 CB 1.596 15 residues pruned to eliminate duplicates Z: 26 9.947 1.700 0.406 0.368 0.920 0.600 CB 1.042 26 residues pruned to eliminate duplicates Z: 10 18.544 2.116 0.470 0.865 0.889 0.889 CA 1.638 10 residues pruned to eliminate duplicates Z: 7 11.150 1.601 0.870 0.640 1.000 1.000 O 1.334 Z: 15 24.228 1.962 0.611 0.909 1.000 0.786 CB 1.454 15 residues pruned to eliminate duplicates Z: 10 18.813 2.164 0.613 0.747 0.889 0.333 CB 1.622 10 residues pruned to eliminate duplicates Z: 15 20.440 1.999 0.355 0.883 0.929 0.643 CB 1.571 15 residues pruned to eliminate duplicates Z: 8 9.238 1.686 0.432 0.673 1.000 0.571 CB 1.233 7 residues pruned to eliminate duplicates Z: 18 24.287 1.933 0.437 0.870 1.000 0.706 CB 1.548 18 residues pruned to eliminate duplicates Z: 14 14.057 1.740 0.603 0.916 1.000 0.923 CB 0.987 14 residues pruned to eliminate duplicates Z: 15 20.175 1.962 0.392 0.861 0.929 0.857 CB 1.562 15 residues pruned to eliminate duplicates Z: 13 9.326 1.492 0.544 0.896 1.000 0.917 CB 0.837 Z: 46 33.001 2.113 0.528 0.692 0.911 0.689 CB 1.403 46 residues pruned to eliminate duplicates Z: 17 19.057 1.969 0.389 0.878 0.938 0.875 CB 1.348 17 residues pruned to eliminate duplicates Z: 12 11.185 1.662 0.753 0.885 0.818 0.818 CB 1.021 12 residues pruned to eliminate duplicates Z: 15 23.162 1.898 0.673 0.843 0.929 0.714 CB 1.562 15 residues pruned to eliminate duplicates Z: 7 13.384 1.857 0.801 0.826 1.000 0.667 CB 1.232 7 residues pruned to eliminate duplicates Z: 14 15.776 1.764 0.631 0.906 1.000 0.769 CB 1.082 14 residues pruned to eliminate duplicates Z: 11 7.433 1.883 0.539 0.323 0.800 0.600 CB 1.232 Z: 10 13.395 2.005 0.190 0.807 0.889 0.444 CA 1.611 10 residues pruned to eliminate duplicates Z: 7 16.377 1.967 0.645 0.841 1.000 0.833 CB 1.540 7 residues pruned to eliminate duplicates Z: 88 43.869 2.049 0.506 0.635 0.908 0.667 CB 1.478 84 residues pruned to eliminate duplicates Z: 11 13.175 1.990 0.118 0.879 0.900 0.900 CB 1.509 11 residues pruned to eliminate duplicates Z: 14 18.189 1.933 0.362 0.842 1.000 0.846 CA 1.428 14 residues pruned to eliminate duplicates Z: 39 26.794 1.980 0.572 0.634 0.895 0.658 CB 1.376 39 residues pruned to eliminate duplicates Z: 19 21.463 2.003 0.253 0.898 1.000 0.833 CB 1.441 19 residues pruned to eliminate duplicates Z: 8 4.500 1.681 0.079 0.799 0.714 0.429 CB 1.011 8 residues pruned to eliminate duplicates Z: 16 11.651 1.514 0.838 0.859 0.867 0.600 CB 0.917 11 residues pruned to eliminate duplicates Z: 17 17.305 1.877 0.322 0.846 1.000 0.875 CA 1.296 17 residues pruned to eliminate duplicates Z: 24 8.433 1.653 0.327 0.402 0.783 0.522 CB 1.135 24 residues pruned to eliminate duplicates Z: 31 29.546 2.100 0.673 0.698 0.833 0.567 CB 1.537 31 residues pruned to eliminate duplicates Z: 15 23.793 1.974 0.466 0.893 1.000 0.929 CB 1.577 15 residues pruned to eliminate duplicates Z: 15 25.822 1.955 0.685 0.891 1.000 0.857 CB 1.506 15 residues pruned to eliminate duplicates Z: 14 11.446 1.950 0.410 0.520 0.846 0.538 CB 1.338 14 residues pruned to eliminate duplicates Z: 11 9.254 1.809 0.286 0.599 0.900 0.700 CB 1.272 9 residues pruned to eliminate duplicates Z: 17 22.417 1.722 0.857 0.899 1.000 0.938 CB 1.253 17 residues pruned to eliminate duplicates Z: 16 19.794 1.850 0.586 0.869 1.000 0.800 CA 1.273 16 residues pruned to eliminate duplicates Z: 47 18.529 1.895 0.384 0.531 0.826 0.652 CB 1.223 47 residues pruned to eliminate duplicates Z: 16 20.641 1.903 0.439 0.899 1.000 0.800 CA 1.391 16 residues pruned to eliminate duplicates Z: 21 23.381 1.916 0.474 0.885 1.000 0.700 CB 1.337 21 residues pruned to eliminate duplicates Z: 15 18.466 1.826 0.803 0.860 0.857 0.571 CB 1.285 15 residues pruned to eliminate duplicates Z: 16 6.860 1.634 0.366 0.295 0.867 0.467 CB 1.151 16 residues pruned to eliminate duplicates Z: 23 17.059 2.036 0.410 0.528 0.818 0.636 CB 1.506 23 residues pruned to eliminate duplicates Z: 14 12.562 1.445 0.701 0.908 1.000 0.923 CB 1.007 12 residues pruned to eliminate duplicates Z: 7 9.520 1.779 0.430 0.780 0.833 0.500 CB 1.432 6 residues pruned to eliminate duplicates Z: 20 21.215 2.006 0.437 0.823 0.947 0.895 CB 1.348 20 residues pruned to eliminate duplicates Z: 15 21.938 1.994 0.428 0.898 0.929 0.786 CB 1.586 15 residues pruned to eliminate duplicates Z: 16 21.648 1.887 0.588 0.870 0.933 0.867 CA 1.459 16 residues pruned to eliminate duplicates Z: 15 17.151 1.706 0.785 0.941 1.000 1.000 CB 1.044 15 residues pruned to eliminate duplicates Z: 7 6.573 1.461 0.782 0.479 0.833 0.333 N 1.264 Z: 36 28.106 2.028 0.472 0.626 0.914 0.629 CB 1.546 36 residues pruned to eliminate duplicates Z: 63 37.793 2.095 0.488 0.636 0.935 0.710 CB 1.449 63 residues pruned to eliminate duplicates Z: 19 20.463 1.993 0.323 0.820 1.000 0.778 CB 1.385 19 residues pruned to eliminate duplicates Z: 15 6.597 1.559 0.425 0.321 0.857 0.429 CB 1.129 Z: 7 12.212 1.721 0.611 0.887 1.000 0.833 CA 1.297 7 residues pruned to eliminate duplicates Z: 45 23.743 1.902 0.431 0.630 0.818 0.614 CB 1.423 44 residues pruned to eliminate duplicates Z: 15 18.135 1.692 0.747 0.898 1.000 0.857 CB 1.172 15 residues pruned to eliminate duplicates Z: 6 5.376 1.721 0.162 0.553 1.000 0.600 N 1.143 Z: 6 6.374 1.597 0.216 0.824 1.000 0.600 CB 1.108 Z: 6 6.517 1.477 0.672 0.789 0.800 0.600 O 1.145 5 residues pruned to eliminate duplicates Z: 15 16.390 1.676 0.986 0.888 0.929 0.643 CB 1.022 15 residues pruned to eliminate duplicates Z: 37 30.352 2.153 0.490 0.714 0.917 0.750 CB 1.417 37 residues pruned to eliminate duplicates Z: 11 10.647 1.583 0.679 0.782 0.900 0.800 CB 1.098 11 residues pruned to eliminate duplicates Z: 14 14.403 1.695 0.934 0.928 1.000 0.846 CB 0.853 14 residues pruned to eliminate duplicates Z: 15 23.273 1.983 0.584 0.901 0.929 0.786 CB 1.522 15 residues pruned to eliminate duplicates Z: 8 5.234 1.558 0.370 0.525 0.857 0.571 CB 1.055 8 residues pruned to eliminate duplicates Z: 6 4.982 1.487 0.316 0.793 1.000 0.600 CB 0.881 Z: 32 28.196 2.069 0.451 0.733 0.903 0.710 CB 1.515 32 residues pruned to eliminate duplicates Z: 13 12.166 1.699 0.581 0.886 0.917 0.750 CB 1.029 13 residues pruned to eliminate duplicates Z: 20 16.846 1.933 0.060 0.900 1.000 0.842 CB 1.348 20 residues pruned to eliminate duplicates Z: 14 10.522 1.634 0.646 0.577 1.000 0.538 CB 1.008 10 residues pruned to eliminate duplicates Z: 7 8.878 1.944 0.107 0.611 1.000 0.667 CA 1.516 7 residues pruned to eliminate duplicates Z: 8 3.026 1.316 0.304 0.228 0.857 0.429 CA 1.068 Z: 8 2.734 1.660 0.207 0.219 0.571 0.286 CB 1.255 Z: 8 8.882 1.584 0.652 0.866 1.000 0.857 CB 0.939 Z: 7 7.512 1.835 0.339 0.826 1.000 0.667 CB 0.941 5 residues pruned to eliminate duplicates Z: 38 26.367 2.019 0.489 0.665 0.865 0.730 CB 1.432 38 residues pruned to eliminate duplicates 8 1.554 1.205 0.551 0.173 0.571 0.143 CB 0.818 ? Z: 6 4.508 1.445 0.485 0.640 0.800 0.600 C 1.030 Z: 23 9.972 1.433 0.592 0.709 0.864 0.636 CB 0.893 23 residues pruned to eliminate duplicates Z: 11 9.498 1.449 0.788 0.880 0.900 0.500 CB 0.934 8 residues pruned to eliminate duplicates Z: 18 7.766 1.876 0.184 0.224 0.824 0.529 CB 1.423 18 residues pruned to eliminate duplicates Z: 8 7.289 1.502 0.182 0.877 1.000 0.857 CA 1.126 8 residues pruned to eliminate duplicates Z: 14 12.619 1.779 0.651 0.844 0.846 0.462 CB 1.048 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 15.343 1.739 0.659 0.895 0.917 0.917 CB 1.201 13 residues pruned to eliminate duplicates Z: 13 14.924 1.726 0.694 0.903 1.000 0.917 CB 1.051 13 residues pruned to eliminate duplicates Z: 12 12.788 1.714 0.644 0.881 1.000 0.909 CB 0.991 12 residues pruned to eliminate duplicates Z: 13 18.088 1.724 1.090 0.893 1.000 0.917 CB 1.040 13 residues pruned to eliminate duplicates Z: 15 17.556 1.697 0.747 0.904 1.000 0.643 CB 1.127 15 residues pruned to eliminate duplicates Z: 12 14.480 1.710 0.976 0.866 0.909 0.636 CB 1.040 12 residues pruned to eliminate duplicates Z: 13 15.253 1.744 0.707 0.898 0.917 0.833 CB 1.154 13 residues pruned to eliminate duplicates Z: 13 15.707 1.744 0.817 0.887 0.917 0.833 CB 1.126 13 residues pruned to eliminate duplicates Z: 15 13.623 1.642 0.724 0.824 0.929 0.714 CB 1.046 15 residues pruned to eliminate duplicates Z: 14 15.390 1.720 0.835 0.866 0.923 0.769 CB 1.073 14 residues pruned to eliminate duplicates Z: 40 27.253 2.130 0.377 0.684 0.923 0.667 CB 1.361 40 residues pruned to eliminate duplicates Z: 39 29.155 2.118 0.604 0.720 0.868 0.605 CB 1.315 39 residues pruned to eliminate duplicates Z: 44 26.915 2.040 0.610 0.635 0.860 0.581 CB 1.280 44 residues pruned to eliminate duplicates Z: 49 36.417 2.107 0.639 0.674 0.917 0.625 CB 1.415 49 residues pruned to eliminate duplicates Z: 20 27.368 2.080 0.569 0.798 0.947 0.737 CB 1.565 20 residues pruned to eliminate duplicates Z: 38 32.443 2.167 0.568 0.741 0.919 0.676 CB 1.376 38 residues pruned to eliminate duplicates Z: 48 31.427 2.091 0.437 0.669 0.936 0.638 CB 1.395 48 residues pruned to eliminate duplicates Z: 15 15.720 1.993 0.506 0.666 0.929 0.786 CB 1.293 15 residues pruned to eliminate duplicates Z: 44 31.308 2.043 0.645 0.647 0.907 0.698 CB 1.366 44 residues pruned to eliminate duplicates Z: 40 30.051 2.136 0.512 0.714 0.897 0.718 CB 1.368 40 residues pruned to eliminate duplicates Z: 47 36.512 2.091 0.607 0.695 0.935 0.717 CB 1.434 47 residues pruned to eliminate duplicates Z: 62 29.110 2.014 0.422 0.566 0.885 0.639 CB 1.379 62 residues pruned to eliminate duplicates Z: 41 30.632 2.100 0.523 0.685 0.925 0.600 CB 1.382 41 residues pruned to eliminate duplicates Z: 47 33.664 2.090 0.620 0.684 0.891 0.674 CB 1.389 47 residues pruned to eliminate duplicates Z: 53 28.593 1.997 0.496 0.614 0.885 0.712 CB 1.348 53 residues pruned to eliminate duplicates Z: 19 22.857 2.007 0.432 0.825 0.944 0.778 CB 1.497 19 residues pruned to eliminate duplicates Z: 53 30.025 2.038 0.432 0.611 0.942 0.615 CB 1.363 53 residues pruned to eliminate duplicates Z: 39 28.729 2.127 0.631 0.692 0.842 0.737 CB 1.339 39 residues pruned to eliminate duplicates Z: 42 30.080 2.094 0.466 0.662 0.927 0.683 CB 1.421 42 residues pruned to eliminate duplicates Z: 19 27.666 2.053 0.638 0.838 1.000 0.722 CB 1.449 19 residues pruned to eliminate duplicates Z: 23 20.327 2.116 0.514 0.636 0.818 0.500 CB 1.456 23 residues pruned to eliminate duplicates Z: 50 31.145 2.064 0.564 0.644 0.898 0.612 CB 1.342 50 residues pruned to eliminate duplicates Z: 48 35.676 2.090 0.643 0.701 0.915 0.723 CB 1.379 48 residues pruned to eliminate duplicates Z: 51 39.424 2.171 0.533 0.716 0.960 0.740 CB 1.436 53 residues pruned to eliminate duplicates Z: 13 19.141 1.990 0.673 0.718 0.917 0.500 CB 1.487 13 residues pruned to eliminate duplicates Z: 39 31.248 2.144 0.534 0.683 0.947 0.737 CB 1.376 39 residues pruned to eliminate duplicates Z: 38 29.638 2.170 0.382 0.698 0.946 0.757 CB 1.433 38 residues pruned to eliminate duplicates Z: 22 21.513 2.113 0.642 0.629 0.905 0.429 CB 1.324 22 residues pruned to eliminate duplicates Z: 46 39.228 2.155 0.561 0.727 0.956 0.733 CB 1.483 46 residues pruned to eliminate duplicates Z: 33 20.958 2.018 0.623 0.466 0.844 0.438 CB 1.388 33 residues pruned to eliminate duplicates Z: 51 31.481 2.030 0.444 0.656 0.960 0.580 CB 1.368 51 residues pruned to eliminate duplicates Z: 39 31.404 2.116 0.600 0.669 0.947 0.579 CB 1.359 37 residues pruned to eliminate duplicates Z: 11 21.002 2.013 0.835 0.759 0.900 0.300 CB 1.587 11 residues pruned to eliminate duplicates Z: 36 19.098 1.923 0.410 0.467 0.857 0.400 CB 1.436 36 residues pruned to eliminate duplicates Z: 44 28.855 2.043 0.463 0.653 0.907 0.581 CB 1.408 44 residues pruned to eliminate duplicates Z: 20 19.889 1.802 0.699 0.733 0.895 0.684 CA 1.351 20 residues pruned to eliminate duplicates Z: 55 31.950 2.025 0.551 0.638 0.870 0.593 CB 1.397 55 residues pruned to eliminate duplicates Z: 15 16.968 2.062 0.378 0.697 0.929 0.714 CB 1.436 15 residues pruned to eliminate duplicates Z: 48 22.161 1.988 0.412 0.542 0.894 0.617 CB 1.237 48 residues pruned to eliminate duplicates Z: 47 32.868 2.053 0.609 0.620 0.935 0.696 CB 1.401 47 residues pruned to eliminate duplicates Z: 21 14.626 1.833 0.471 0.494 0.900 0.700 CB 1.356 21 residues pruned to eliminate duplicates Z: 35 23.551 2.096 0.409 0.576 0.912 0.765 CB 1.394 35 residues pruned to eliminate duplicates Z: 52 31.816 2.027 0.470 0.637 0.902 0.588 CB 1.458 52 residues pruned to eliminate duplicates Z: 35 22.568 1.993 0.348 0.617 0.882 0.618 CB 1.462 35 residues pruned to eliminate duplicates Z: 18 9.171 1.766 0.175 0.364 0.941 0.647 CA 1.319 33 residues pruned to eliminate duplicates Z: 65 32.976 2.060 0.411 0.603 0.922 0.781 CB 1.395 65 residues pruned to eliminate duplicates Z: 37 24.406 2.055 0.323 0.608 0.917 0.667 CB 1.473 37 residues pruned to eliminate duplicates Z: 17 11.900 1.847 0.296 0.431 0.938 0.562 CB 1.424 17 residues pruned to eliminate duplicates Z: 59 34.646 2.052 0.428 0.601 0.948 0.741 CB 1.487 59 residues pruned to eliminate duplicates Z: 41 20.826 1.977 0.459 0.458 0.850 0.500 CB 1.402 41 residues pruned to eliminate duplicates Z: 13 7.104 1.824 0.136 0.324 0.917 0.583 CB 1.311 13 residues pruned to eliminate duplicates Z: 59 37.142 2.024 0.608 0.585 0.914 0.655 CB 1.511 59 residues pruned to eliminate duplicates Z: 12 5.384 1.704 0.625 0.265 0.727 0.273 N 1.054 12 residues pruned to eliminate duplicates Z: 96 45.982 2.051 0.507 0.651 0.895 0.642 CB 1.483 96 residues pruned to eliminate duplicates Z: 12 18.115 1.981 0.548 0.624 1.000 0.636 CB 1.585 12 residues pruned to eliminate duplicates Z: 33 26.138 2.072 0.498 0.689 0.875 0.656 CB 1.431 33 residues pruned to eliminate duplicates Z: 31 29.028 2.072 0.525 0.736 0.900 0.667 CB 1.509 31 residues pruned to eliminate duplicates Z: 48 27.984 2.016 0.463 0.580 0.851 0.574 CB 1.506 48 residues pruned to eliminate duplicates Z: 31 30.952 2.108 0.510 0.724 0.933 0.667 CB 1.554 31 residues pruned to eliminate duplicates Z: 43 22.988 1.975 0.381 0.543 0.833 0.548 CB 1.496 43 residues pruned to eliminate duplicates Z: 42 27.129 2.008 0.505 0.635 0.854 0.683 CB 1.447 42 residues pruned to eliminate duplicates Z: 31 26.186 2.079 0.475 0.700 0.867 0.667 CB 1.499 31 residues pruned to eliminate duplicates Z: 97 46.311 2.052 0.529 0.644 0.917 0.688 CB 1.436 97 residues pruned to eliminate duplicates Z: 11 20.423 1.991 0.626 0.842 0.900 0.900 CA 1.652 11 residues pruned to eliminate duplicates Z: 30 29.094 2.101 0.469 0.741 0.897 0.724 CB 1.574 30 residues pruned to eliminate duplicates Z: 31 28.423 2.098 0.600 0.714 0.833 0.667 CB 1.528 31 residues pruned to eliminate duplicates Z: 12 11.366 1.761 0.391 0.531 0.909 0.545 CB 1.493 12 residues pruned to eliminate duplicates Z: 22 18.076 1.903 0.517 0.633 0.810 0.667 CB 1.489 22 residues pruned to eliminate duplicates Z: 19 20.235 1.937 0.565 0.749 0.833 0.722 CB 1.512 19 residues pruned to eliminate duplicates Z: 29 18.759 1.816 0.511 0.556 0.893 0.643 CB 1.371 29 residues pruned to eliminate duplicates Z: 31 27.686 2.068 0.596 0.705 0.867 0.633 CB 1.467 31 residues pruned to eliminate duplicates Z: 46 26.120 1.950 0.605 0.543 0.800 0.533 CB 1.491 46 residues pruned to eliminate duplicates Z: 21 21.782 1.843 0.794 0.669 0.850 0.600 N 1.483 21 residues pruned to eliminate duplicates Z: 36 21.801 1.826 0.496 0.613 0.914 0.600 CB 1.325 33 residues pruned to eliminate duplicates Z: 15 26.039 2.004 0.746 0.872 0.929 0.643 CB 1.561 15 residues pruned to eliminate duplicates Z: 18 22.523 2.000 0.728 0.779 0.882 0.588 CB 1.400 18 residues pruned to eliminate duplicates Z: 28 20.340 1.901 0.544 0.611 0.852 0.630 CB 1.409 28 residues pruned to eliminate duplicates Z: 19 22.736 1.944 0.704 0.731 0.833 0.556 CB 1.577 19 residues pruned to eliminate duplicates Z: 21 20.785 1.898 0.623 0.676 0.900 0.650 CB 1.426 21 residues pruned to eliminate duplicates Z: 20 19.256 1.853 0.715 0.745 0.842 0.579 CB 1.326 20 residues pruned to eliminate duplicates Z: 30 21.047 1.876 0.586 0.572 0.862 0.621 CB 1.422 30 residues pruned to eliminate duplicates Z: 36 19.502 1.902 0.489 0.527 0.829 0.486 CB 1.367 36 residues pruned to eliminate duplicates Z: 29 21.898 1.933 0.392 0.617 0.893 0.643 CB 1.542 29 residues pruned to eliminate duplicates Z: 30 18.177 1.870 0.434 0.608 0.828 0.483 CB 1.372 30 residues pruned to eliminate duplicates Z: 9 4.262 1.786 -0.110 0.371 0.875 0.375 CB 1.243 Z: 16 11.169 1.665 0.578 0.847 0.800 0.733 CB 1.019 9 residues pruned to eliminate duplicates Z: 16 14.487 1.645 0.644 0.831 0.867 0.667 CB 1.199 16 residues pruned to eliminate duplicates Z: 7 11.051 1.905 0.493 0.850 0.833 0.667 CB 1.410 7 residues pruned to eliminate duplicates Z: 9 10.397 1.759 0.388 0.862 1.000 0.625 CB 1.106 9 residues pruned to eliminate duplicates Z: 17 14.243 1.922 0.575 0.701 0.812 0.688 CB 1.205 20 residues pruned to eliminate duplicates Z: 16 17.934 1.672 0.784 0.906 0.933 0.733 CB 1.184 16 residues pruned to eliminate duplicates Z: 16 17.678 1.666 0.702 0.903 1.000 0.667 CB 1.148 16 residues pruned to eliminate duplicates Z: 16 12.896 1.630 0.683 0.760 0.867 0.667 CB 1.111 16 residues pruned to eliminate duplicates Z: 15 13.381 1.682 0.799 0.599 0.857 0.643 CB 1.254 15 residues pruned to eliminate duplicates 154 residues left after pruning, divided into chains as follows: A: 24 B: 15 C: 95 D: 20 CC for partial structure against native data = 36.41 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.460, Connect. = 0.753 for dens.mod. cycle 1 = 0.300, Contrast = 0.531, Connect. = 0.775 for dens.mod. cycle 2 = 0.300, Contrast = 0.632, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.634, Connect. = 0.799 for dens.mod. cycle 4 = 0.300, Contrast = 0.641, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.643, Connect. = 0.801 for dens.mod. cycle 6 = 0.300, Contrast = 0.647, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.648, Connect. = 0.803 for dens.mod. cycle 8 = 0.300, Contrast = 0.651, Connect. = 0.805 for dens.mod. cycle 9 = 0.300, Contrast = 0.651, Connect. = 0.805 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 714 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 177 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 17.424 1.882 0.619 0.793 0.909 0.818 CA 1.467 B: 11 19.603 2.049 0.600 0.784 1.000 0.800 CA 1.473 12 residues pruned to eliminate duplicates C: 11 18.965 2.067 0.701 0.794 0.900 0.800 CA 1.464 11 residues pruned to eliminate duplicates D: 11 22.927 2.113 0.577 0.874 1.000 0.900 CB 1.584 E: 10 21.378 2.282 0.454 0.851 1.000 0.889 CA 1.589 11 residues pruned to eliminate duplicates F: 16 16.507 1.734 0.521 0.895 1.000 0.733 CB 1.158 G: 10 19.578 2.142 0.486 0.841 0.889 0.667 CA 1.719 10 residues pruned to eliminate duplicates H: 10 25.752 2.245 0.702 0.825 1.000 0.778 CA 1.694 10 residues pruned to eliminate duplicates I: 18 21.310 2.005 0.388 0.905 1.000 0.765 CB 1.321 J: 14 19.280 2.054 0.382 0.813 1.000 0.769 CB 1.434 14 residues pruned to eliminate duplicates K: 10 20.846 2.205 0.660 0.788 1.000 0.667 CA 1.474 10 residues pruned to eliminate duplicates L: 14 19.623 1.999 0.373 0.872 0.923 0.846 CA 1.566 M: 7 13.943 1.980 0.411 0.787 1.000 0.500 N 1.584 6 residues pruned to eliminate duplicates N: 11 17.851 2.031 0.354 0.825 1.000 0.700 CB 1.549 11 residues pruned to eliminate duplicates O: 7 10.158 1.871 0.237 0.809 1.000 0.833 CA 1.369 P: 15 13.044 1.587 0.406 0.854 1.000 0.857 CB 1.154 Q: 11 16.422 1.979 0.739 0.668 0.800 0.600 CA 1.615 11 residues pruned to eliminate duplicates R: 11 8.166 1.892 0.263 0.776 0.900 0.600 CB 0.941 11 residues pruned to eliminate duplicates S: 16 21.251 1.901 0.459 0.884 1.000 0.733 CA 1.429 14 residues pruned to eliminate duplicates T: 11 19.808 2.065 0.566 0.825 0.900 0.800 CB 1.625 11 residues pruned to eliminate duplicates U: 19 19.943 2.015 0.331 0.892 1.000 0.778 CB 1.258 18 residues pruned to eliminate duplicates V: 7 18.173 1.948 0.793 0.867 1.000 0.500 CA 1.554 7 residues pruned to eliminate duplicates W: 10 27.947 2.288 0.709 0.819 1.000 0.778 CA 1.807 11 residues pruned to eliminate duplicates X: 15 20.778 1.954 0.488 0.863 0.929 0.714 CB 1.510 15 residues pruned to eliminate duplicates Y: 15 22.606 1.956 0.561 0.892 0.929 0.714 CB 1.530 16 residues pruned to eliminate duplicates Z: 12 19.774 1.948 0.668 0.801 0.909 0.818 CA 1.551 12 residues pruned to eliminate duplicates Z: 6 4.292 1.525 0.277 0.510 1.000 0.600 C 0.976 Z: 15 22.844 1.961 0.493 0.905 1.000 0.786 CB 1.485 15 residues pruned to eliminate duplicates Z: 19 20.642 2.021 0.310 0.886 1.000 0.722 CB 1.326 19 residues pruned to eliminate duplicates Z: 10 26.976 2.183 0.810 0.790 1.000 0.778 CA 1.764 10 residues pruned to eliminate duplicates Z: 14 16.502 1.706 0.582 0.854 0.923 0.846 CB 1.357 Z: 16 16.098 1.781 0.573 0.873 0.933 0.667 CB 1.158 16 residues pruned to eliminate duplicates Z: 18 25.892 2.016 0.527 0.869 1.000 0.588 CB 1.489 19 residues pruned to eliminate duplicates Z: 15 14.823 1.697 0.500 0.844 1.000 0.643 CB 1.158 15 residues pruned to eliminate duplicates Z: 8 14.103 1.762 0.853 0.905 1.000 0.857 CB 1.162 7 residues pruned to eliminate duplicates Z: 49 33.624 2.081 0.566 0.675 0.917 0.667 CB 1.383 45 residues pruned to eliminate duplicates Z: 9 20.125 2.320 0.411 0.891 0.875 0.750 N 1.786 9 residues pruned to eliminate duplicates Z: 18 20.132 2.052 0.428 0.901 0.941 0.706 CB 1.263 18 residues pruned to eliminate duplicates Z: 10 16.234 2.079 0.804 0.699 0.778 0.556 CB 1.548 10 residues pruned to eliminate duplicates Z: 18 26.366 2.052 0.501 0.897 1.000 0.706 CB 1.486 18 residues pruned to eliminate duplicates Z: 16 16.052 1.612 0.500 0.878 1.000 0.933 CB 1.244 16 residues pruned to eliminate duplicates Z: 7 9.874 1.875 0.145 0.806 1.000 0.833 CA 1.438 7 residues pruned to eliminate duplicates Z: 6 3.949 1.675 0.133 0.596 0.800 0.800 CA 1.062 Z: 15 21.748 1.971 0.488 0.868 1.000 0.714 CB 1.449 15 residues pruned to eliminate duplicates Z: 7 11.300 1.825 0.437 0.791 0.833 0.667 N 1.635 7 residues pruned to eliminate duplicates Z: 7 9.661 1.691 0.350 0.824 1.000 1.000 CA 1.304 7 residues pruned to eliminate duplicates Z: 7 2.552 1.699 0.511 0.357 0.500 0.500 CB 0.947 Z: 19 19.459 1.978 0.272 0.902 1.000 0.778 CB 1.301 19 residues pruned to eliminate duplicates Z: 31 31.398 2.113 0.591 0.735 0.867 0.633 CB 1.593 26 residues pruned to eliminate duplicates Z: 14 17.117 1.739 0.591 0.872 0.923 0.923 CB 1.355 14 residues pruned to eliminate duplicates Z: 6 4.979 1.612 0.421 0.530 0.800 0.800 CB 1.179 Z: 17 14.181 1.683 0.359 0.841 1.000 0.812 CA 1.156 17 residues pruned to eliminate duplicates Z: 12 8.351 1.872 0.355 0.348 0.818 0.636 CB 1.432 Z: 11 20.807 2.094 0.388 0.910 1.000 0.900 CB 1.606 11 residues pruned to eliminate duplicates Z: 15 20.413 1.950 0.309 0.908 1.000 0.929 CB 1.519 15 residues pruned to eliminate duplicates Z: 15 16.530 1.706 0.682 0.893 1.000 0.714 CB 1.104 Z: 15 14.735 1.728 0.573 0.890 1.000 0.929 CB 1.042 15 residues pruned to eliminate duplicates Z: 8 8.531 1.672 0.639 0.702 0.857 0.714 CA 1.142 8 residues pruned to eliminate duplicates Z: 11 15.871 1.794 0.591 0.878 1.000 0.700 CB 1.277 11 residues pruned to eliminate duplicates Z: 15 15.265 1.725 0.458 0.903 1.000 0.857 CB 1.156 15 residues pruned to eliminate duplicates Z: 14 15.434 1.691 0.624 0.891 0.923 0.846 CB 1.214 15 residues pruned to eliminate duplicates Z: 19 24.465 2.003 0.661 0.875 1.000 0.667 CB 1.261 19 residues pruned to eliminate duplicates Z: 13 16.647 1.708 0.740 0.838 1.000 0.667 CB 1.209 14 residues pruned to eliminate duplicates Z: 14 20.157 1.966 0.345 0.901 1.000 0.846 CA 1.509 14 residues pruned to eliminate duplicates Z: 15 20.663 1.930 0.513 0.857 0.929 0.714 CB 1.500 15 residues pruned to eliminate duplicates Z: 6 11.042 1.913 0.377 0.698 1.000 0.800 CB 1.565 6 residues pruned to eliminate duplicates Z: 11 23.209 2.016 0.652 0.795 1.000 0.500 CB 1.702 11 residues pruned to eliminate duplicates Z: 12 14.322 1.912 0.745 0.575 0.909 0.545 CB 1.324 4 residues pruned to eliminate duplicates Z: 32 29.674 2.002 0.782 0.694 0.839 0.645 CB 1.491 31 residues pruned to eliminate duplicates Z: 11 17.910 1.981 0.393 0.897 1.000 0.800 CA 1.469 11 residues pruned to eliminate duplicates Z: 15 26.098 1.947 0.614 0.898 1.000 0.714 CB 1.588 16 residues pruned to eliminate duplicates Z: 16 13.736 1.675 0.411 0.905 1.000 0.867 CB 1.068 15 residues pruned to eliminate duplicates Z: 8 7.572 1.691 0.534 0.734 0.857 0.571 CB 1.043 8 residues pruned to eliminate duplicates Z: 32 27.575 2.066 0.622 0.665 0.806 0.548 CB 1.574 31 residues pruned to eliminate duplicates Z: 9 17.820 1.784 0.733 0.816 1.000 0.750 CB 1.548 9 residues pruned to eliminate duplicates Z: 42 37.023 2.138 0.592 0.724 0.951 0.780 CB 1.460 42 residues pruned to eliminate duplicates Z: 7 4.829 1.333 0.520 0.589 1.000 0.667 N 0.893 7 residues pruned to eliminate duplicates Z: 16 14.455 1.779 0.384 0.866 1.000 0.800 CA 1.110 16 residues pruned to eliminate duplicates Z: 39 28.015 1.982 0.544 0.629 0.895 0.684 CB 1.470 39 residues pruned to eliminate duplicates Z: 15 19.760 1.915 0.348 0.873 1.000 0.929 CB 1.490 15 residues pruned to eliminate duplicates Z: 19 20.639 2.007 0.204 0.901 1.000 0.944 CB 1.437 19 residues pruned to eliminate duplicates Z: 20 10.535 1.768 0.507 0.583 0.789 0.474 CB 1.061 20 residues pruned to eliminate duplicates Z: 18 13.585 1.784 0.459 0.613 0.882 0.706 CB 1.289 11 residues pruned to eliminate duplicates Z: 17 12.304 1.761 0.487 0.559 0.875 0.750 CB 1.268 16 residues pruned to eliminate duplicates Z: 15 19.718 1.891 0.470 0.832 0.929 0.786 CB 1.534 15 residues pruned to eliminate duplicates Z: 16 11.378 1.810 0.452 0.421 0.933 0.533 CB 1.301 12 residues pruned to eliminate duplicates Z: 6 5.818 1.600 0.056 0.727 1.000 0.800 O 1.255 6 residues pruned to eliminate duplicates Z: 14 17.334 1.750 0.614 0.916 1.000 0.846 CB 1.202 15 residues pruned to eliminate duplicates Z: 14 16.373 1.721 0.512 0.898 0.923 0.923 CB 1.352 14 residues pruned to eliminate duplicates Z: 16 15.998 1.857 0.164 0.901 1.000 0.933 CA 1.364 15 residues pruned to eliminate duplicates Z: 8 12.519 1.767 0.799 0.892 1.000 0.857 CB 1.069 8 residues pruned to eliminate duplicates Z: 6 4.423 1.614 0.201 0.670 1.000 0.600 CB 0.872 Z: 6 3.555 1.412 0.148 0.389 1.000 0.600 N 1.104 Z: 15 17.783 1.740 0.661 0.889 1.000 0.714 CB 1.184 16 residues pruned to eliminate duplicates Z: 6 3.728 1.568 0.250 0.777 0.800 0.600 CB 0.833 Z: 15 18.212 1.945 0.254 0.869 0.929 0.714 CB 1.568 15 residues pruned to eliminate duplicates Z: 29 11.384 1.795 0.095 0.443 0.893 0.464 CB 1.299 45 residues pruned to eliminate duplicates Z: 6 5.486 1.537 0.388 0.474 1.000 0.600 CB 1.180 Z: 7 5.169 1.396 0.990 0.727 0.667 0.667 CB 0.928 Z: 24 12.242 1.646 0.536 0.462 0.913 0.696 CB 1.150 17 residues pruned to eliminate duplicates Z: 14 14.146 1.706 0.555 0.869 0.923 0.769 CB 1.170 14 residues pruned to eliminate duplicates Z: 14 16.467 1.725 0.603 0.869 1.000 0.769 CB 1.207 14 residues pruned to eliminate duplicates Z: 19 23.855 1.990 0.510 0.828 1.000 0.722 CB 1.408 19 residues pruned to eliminate duplicates Z: 16 17.195 1.633 0.523 0.896 1.000 0.800 CB 1.279 15 residues pruned to eliminate duplicates Z: 15 20.358 2.059 0.542 0.655 1.000 0.786 CB 1.484 15 residues pruned to eliminate duplicates Z: 19 22.609 2.236 0.708 0.597 0.833 0.722 CB 1.526 19 residues pruned to eliminate duplicates Z: 13 10.862 1.797 0.456 0.495 0.917 0.667 CB 1.314 13 residues pruned to eliminate duplicates Z: 6 5.755 1.594 0.430 0.567 0.800 0.600 CB 1.323 Z: 24 14.121 1.862 0.335 0.464 0.826 0.609 CB 1.487 18 residues pruned to eliminate duplicates Z: 6 4.311 1.502 0.329 0.595 1.000 0.800 CB 0.882 Z: 8 9.226 1.901 0.336 0.545 1.000 1.000 CB 1.313 12 residues pruned to eliminate duplicates Z: 6 2.768 1.424 0.400 0.342 0.600 0.400 N 1.229 Z: 17 12.424 1.753 0.293 0.641 1.000 0.625 CB 1.200 17 residues pruned to eliminate duplicates Z: 15 15.288 1.706 0.593 0.847 0.929 0.929 CB 1.202 13 residues pruned to eliminate duplicates Z: 7 8.926 1.653 0.632 0.706 0.833 0.667 O 1.345 7 residues pruned to eliminate duplicates Z: 13 18.337 1.726 0.836 0.885 0.917 0.750 CB 1.315 13 residues pruned to eliminate duplicates Z: 21 15.578 1.757 0.564 0.673 0.900 0.600 CB 1.201 21 residues pruned to eliminate duplicates Z: 34 21.719 1.904 0.542 0.603 0.818 0.727 CB 1.427 34 residues pruned to eliminate duplicates Z: 16 17.034 1.623 0.905 0.877 0.933 0.600 CB 1.107 22 residues pruned to eliminate duplicates Z: 14 16.764 1.772 0.778 0.911 1.000 0.692 CB 1.045 14 residues pruned to eliminate duplicates Z: 15 17.259 1.820 0.531 0.870 1.000 0.929 CA 1.209 15 residues pruned to eliminate duplicates Z: 8 12.665 1.776 0.858 0.786 0.857 0.857 CA 1.316 8 residues pruned to eliminate duplicates Z: 20 22.375 2.149 0.653 0.705 0.895 0.684 CB 1.340 20 residues pruned to eliminate duplicates Z: 15 20.330 1.971 0.372 0.873 0.929 0.714 CB 1.577 15 residues pruned to eliminate duplicates Z: 15 15.486 1.707 0.639 0.920 1.000 0.929 CB 1.042 15 residues pruned to eliminate duplicates Z: 29 15.624 1.739 0.451 0.416 0.857 0.500 CB 1.490 46 residues pruned to eliminate duplicates Z: 11 7.467 1.913 0.302 0.301 0.800 0.700 CB 1.479 11 residues pruned to eliminate duplicates Z: 15 20.107 1.744 0.817 0.925 1.000 0.786 CB 1.190 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 24 17.375 1.671 0.677 0.601 1.000 0.696 CB 1.175 24 residues pruned to eliminate duplicates Z: 13 11.181 1.785 0.783 0.402 0.833 0.333 CB 1.349 13 residues pruned to eliminate duplicates Z: 14 12.384 1.785 0.695 0.436 0.923 0.538 CB 1.313 14 residues pruned to eliminate duplicates Z: 14 9.469 1.753 0.527 0.438 0.923 0.538 CB 1.133 14 residues pruned to eliminate duplicates Z: 13 11.690 1.917 0.682 0.427 0.917 0.500 CB 1.231 13 residues pruned to eliminate duplicates Z: 13 10.525 1.866 0.677 0.426 0.833 0.417 CB 1.258 13 residues pruned to eliminate duplicates Z: 14 11.086 1.768 0.786 0.446 1.000 0.615 CB 1.030 14 residues pruned to eliminate duplicates Z: 19 18.739 1.882 0.602 0.693 1.000 0.778 CB 1.227 19 residues pruned to eliminate duplicates Z: 14 11.391 1.733 0.743 0.409 1.000 0.462 CB 1.151 14 residues pruned to eliminate duplicates Z: 13 10.213 1.885 0.697 0.435 0.917 0.500 CB 1.075 13 residues pruned to eliminate duplicates Z: 52 33.420 1.936 0.617 0.631 0.922 0.588 CB 1.434 57 residues pruned to eliminate duplicates Z: 14 15.968 1.668 0.442 0.873 1.000 0.846 CA 1.341 14 residues pruned to eliminate duplicates Z: 63 32.643 1.880 0.625 0.631 0.903 0.694 CB 1.328 63 residues pruned to eliminate duplicates Z: 28 20.876 1.981 0.556 0.592 0.852 0.704 CB 1.401 28 residues pruned to eliminate duplicates Z: 13 9.738 1.719 0.310 0.655 0.917 0.500 CB 1.179 13 residues pruned to eliminate duplicates Z: 22 17.787 1.806 0.546 0.680 0.952 0.667 CB 1.237 22 residues pruned to eliminate duplicates Z: 31 23.496 1.958 0.577 0.592 0.967 0.700 CB 1.316 31 residues pruned to eliminate duplicates Z: 55 33.085 1.943 0.626 0.678 0.889 0.704 CB 1.361 55 residues pruned to eliminate duplicates Z: 53 39.269 1.981 0.716 0.687 0.981 0.673 CB 1.377 66 residues pruned to eliminate duplicates Z: 16 15.490 1.675 0.649 0.876 0.933 0.533 CB 1.127 16 residues pruned to eliminate duplicates Z: 14 11.055 1.634 0.500 0.784 0.923 0.692 CB 1.056 14 residues pruned to eliminate duplicates Z: 14 6.038 1.569 0.562 0.445 0.769 0.385 CB 0.941 14 residues pruned to eliminate duplicates Z: 19 15.660 1.737 0.660 0.677 1.000 0.556 CB 1.087 20 residues pruned to eliminate duplicates Z: 16 15.658 1.664 0.711 0.899 1.000 0.667 CB 1.015 16 residues pruned to eliminate duplicates Z: 16 12.734 1.673 0.728 0.711 0.867 0.733 CB 1.084 16 residues pruned to eliminate duplicates Z: 21 15.811 1.707 0.584 0.641 0.950 0.600 CB 1.207 25 residues pruned to eliminate duplicates Z: 14 17.688 1.737 0.701 0.866 1.000 0.923 CB 1.215 14 residues pruned to eliminate duplicates Z: 18 12.508 1.706 0.594 0.651 0.941 0.765 CB 1.030 19 residues pruned to eliminate duplicates Z: 14 17.344 1.755 0.542 0.900 1.000 0.846 CB 1.270 14 residues pruned to eliminate duplicates Z: 19 9.926 1.650 0.528 0.599 0.778 0.611 CB 1.085 19 residues pruned to eliminate duplicates Z: 16 12.000 1.599 0.459 0.710 0.933 0.600 CB 1.176 16 residues pruned to eliminate duplicates Z: 16 15.769 1.708 0.426 0.810 1.000 0.867 CB 1.276 16 residues pruned to eliminate duplicates Z: 16 16.583 1.682 0.529 0.849 1.000 0.800 CB 1.234 16 residues pruned to eliminate duplicates Z: 16 12.968 1.697 0.585 0.779 1.000 0.667 CB 0.973 16 residues pruned to eliminate duplicates Z: 17 12.460 1.561 0.610 0.831 0.938 0.750 CB 0.993 17 residues pruned to eliminate duplicates Z: 60 31.836 2.049 0.427 0.589 0.915 0.525 CB 1.423 61 residues pruned to eliminate duplicates Z: 7 11.179 1.844 0.464 0.812 1.000 0.667 CA 1.289 7 residues pruned to eliminate duplicates Z: 26 29.388 2.065 0.680 0.771 0.920 0.640 CB 1.449 26 residues pruned to eliminate duplicates Z: 39 35.528 2.105 0.598 0.722 0.974 0.737 CB 1.439 39 residues pruned to eliminate duplicates Z: 32 23.934 1.936 0.506 0.699 0.935 0.613 CB 1.315 45 residues pruned to eliminate duplicates Z: 25 25.908 2.003 0.380 0.813 0.958 0.750 CB 1.520 25 residues pruned to eliminate duplicates Z: 26 26.813 2.011 0.487 0.777 1.000 0.840 CB 1.404 26 residues pruned to eliminate duplicates Z: 25 24.789 2.089 0.416 0.778 0.917 0.750 CB 1.460 25 residues pruned to eliminate duplicates Z: 25 25.920 2.040 0.464 0.793 0.958 0.792 CB 1.429 25 residues pruned to eliminate duplicates Z: 26 25.553 2.050 0.448 0.754 0.960 0.840 CB 1.430 26 residues pruned to eliminate duplicates Z: 46 34.470 2.110 0.525 0.683 0.956 0.756 CB 1.412 46 residues pruned to eliminate duplicates Z: 25 29.164 2.077 0.537 0.757 1.000 0.875 CB 1.484 25 residues pruned to eliminate duplicates Z: 50 32.067 2.074 0.506 0.644 0.939 0.633 CB 1.365 50 residues pruned to eliminate duplicates Z: 25 26.841 2.103 0.560 0.737 0.917 0.792 CB 1.472 25 residues pruned to eliminate duplicates Z: 47 32.764 2.098 0.539 0.652 0.913 0.696 CB 1.421 47 residues pruned to eliminate duplicates Z: 53 32.954 2.067 0.484 0.648 0.923 0.692 CB 1.406 53 residues pruned to eliminate duplicates Z: 37 37.150 2.174 0.594 0.735 0.972 0.750 CB 1.488 37 residues pruned to eliminate duplicates Z: 24 31.503 2.106 0.665 0.757 0.957 0.739 CB 1.559 24 residues pruned to eliminate duplicates Z: 24 30.173 2.104 0.447 0.809 1.000 0.739 CB 1.579 24 residues pruned to eliminate duplicates Z: 31 23.606 2.099 0.591 0.655 0.833 0.600 CB 1.341 31 residues pruned to eliminate duplicates Z: 26 26.213 2.072 0.633 0.696 0.920 0.600 CB 1.408 26 residues pruned to eliminate duplicates Z: 26 28.212 2.060 0.748 0.706 0.920 0.640 CB 1.413 26 residues pruned to eliminate duplicates Z: 54 35.785 2.072 0.602 0.638 0.943 0.660 CB 1.380 54 residues pruned to eliminate duplicates Z: 28 25.187 2.134 0.509 0.715 0.926 0.593 CB 1.338 28 residues pruned to eliminate duplicates Z: 52 35.214 2.093 0.507 0.650 0.941 0.647 CB 1.444 52 residues pruned to eliminate duplicates Z: 37 37.375 2.146 0.638 0.711 1.000 0.667 CB 1.463 37 residues pruned to eliminate duplicates Z: 45 32.201 2.149 0.479 0.636 0.932 0.682 CB 1.443 45 residues pruned to eliminate duplicates Z: 21 20.677 2.194 0.490 0.578 0.850 0.650 CB 1.544 21 residues pruned to eliminate duplicates Z: 52 34.200 2.092 0.472 0.669 0.941 0.667 CB 1.414 52 residues pruned to eliminate duplicates Z: 49 34.505 2.072 0.619 0.674 0.896 0.667 CB 1.412 49 residues pruned to eliminate duplicates Z: 47 36.258 2.122 0.569 0.695 0.913 0.739 CB 1.472 47 residues pruned to eliminate duplicates Z: 44 35.252 2.098 0.571 0.642 0.953 0.721 CB 1.498 44 residues pruned to eliminate duplicates Z: 39 34.585 2.124 0.577 0.745 0.947 0.658 CB 1.420 39 residues pruned to eliminate duplicates Z: 31 13.105 1.915 0.363 0.375 0.800 0.433 CB 1.310 31 residues pruned to eliminate duplicates Z: 52 33.064 2.094 0.462 0.646 0.902 0.588 CB 1.462 52 residues pruned to eliminate duplicates Z: 51 34.169 2.060 0.511 0.637 0.940 0.620 CB 1.453 51 residues pruned to eliminate duplicates Z: 46 34.750 2.147 0.589 0.650 0.933 0.622 CB 1.415 46 residues pruned to eliminate duplicates Z: 43 28.306 2.041 0.592 0.580 0.881 0.548 CB 1.413 43 residues pruned to eliminate duplicates Z: 38 23.640 2.076 0.218 0.634 0.919 0.730 CB 1.475 38 residues pruned to eliminate duplicates Z: 54 28.968 1.988 0.471 0.570 0.943 0.566 CB 1.348 54 residues pruned to eliminate duplicates Z: 42 28.074 2.087 0.525 0.644 0.902 0.561 CB 1.334 42 residues pruned to eliminate duplicates Z: 27 19.526 1.989 0.494 0.506 0.846 0.615 CB 1.514 27 residues pruned to eliminate duplicates Z: 16 13.293 1.927 0.419 0.446 0.867 0.467 CB 1.531 16 residues pruned to eliminate duplicates Z: 15 12.413 1.857 0.478 0.469 0.929 0.571 CB 1.343 15 residues pruned to eliminate duplicates Z: 66 34.531 2.029 0.490 0.597 0.908 0.600 CB 1.423 62 residues pruned to eliminate duplicates Z: 8 16.529 1.997 0.516 0.825 1.000 0.571 CA 1.557 8 residues pruned to eliminate duplicates Z: 52 35.361 2.093 0.553 0.653 0.941 0.588 CB 1.403 52 residues pruned to eliminate duplicates Z: 12 11.632 2.035 0.258 0.604 0.818 0.636 CA 1.516 12 residues pruned to eliminate duplicates Z: 19 8.167 1.759 0.179 0.288 0.833 0.333 CA 1.413 19 residues pruned to eliminate duplicates Z: 25 15.305 1.905 0.219 0.478 0.917 0.583 CB 1.500 25 residues pruned to eliminate duplicates Z: 18 8.081 1.766 0.466 0.287 0.706 0.294 CB 1.361 Z: 6 6.252 1.687 0.670 0.357 1.000 0.600 CA 1.158 24 residues pruned to eliminate duplicates Z: 19 7.430 1.794 0.279 0.316 0.778 0.500 CB 1.203 19 residues pruned to eliminate duplicates Z: 8 6.141 1.806 0.268 0.357 0.857 0.571 CB 1.380 Z: 6 2.767 1.818 -0.038 0.229 0.800 0.600 CB 1.214 6 residues pruned to eliminate duplicates Z: 45 30.796 2.007 0.564 0.612 0.864 0.659 CB 1.541 47 residues pruned to eliminate duplicates Z: 11 16.762 1.969 0.453 0.779 0.900 0.800 CA 1.609 11 residues pruned to eliminate duplicates Z: 31 31.487 2.129 0.646 0.719 0.867 0.633 CB 1.553 31 residues pruned to eliminate duplicates Z: 46 31.085 1.991 0.607 0.614 0.867 0.622 CB 1.501 45 residues pruned to eliminate duplicates Z: 11 24.242 2.062 0.829 0.819 1.000 0.800 CA 1.541 11 residues pruned to eliminate duplicates Z: 39 31.066 2.064 0.687 0.657 0.816 0.658 CB 1.534 39 residues pruned to eliminate duplicates Z: 44 26.585 1.953 0.563 0.536 0.884 0.581 CB 1.451 41 residues pruned to eliminate duplicates Z: 11 15.367 2.030 0.452 0.827 0.900 0.800 CA 1.381 11 residues pruned to eliminate duplicates Z: 39 30.367 2.065 0.553 0.642 0.868 0.605 CB 1.550 39 residues pruned to eliminate duplicates Z: 31 33.991 2.118 0.672 0.723 0.900 0.767 CB 1.592 31 residues pruned to eliminate duplicates Z: 39 29.618 2.028 0.506 0.614 0.921 0.658 CB 1.532 39 residues pruned to eliminate duplicates Z: 38 29.983 2.093 0.544 0.656 0.838 0.649 CB 1.575 38 residues pruned to eliminate duplicates Z: 38 29.508 2.068 0.539 0.650 0.865 0.595 CB 1.532 38 residues pruned to eliminate duplicates Z: 30 23.207 2.018 0.390 0.582 0.897 0.690 CB 1.584 30 residues pruned to eliminate duplicates Z: 22 21.361 1.915 0.561 0.679 0.857 0.571 CB 1.543 22 residues pruned to eliminate duplicates Z: 21 22.735 1.957 0.521 0.696 0.900 0.750 CB 1.587 21 residues pruned to eliminate duplicates Z: 36 25.930 1.990 0.472 0.587 0.857 0.543 CA 1.606 36 residues pruned to eliminate duplicates Z: 27 21.804 1.877 0.563 0.581 0.923 0.692 CB 1.462 27 residues pruned to eliminate duplicates Z: 24 18.548 1.976 0.505 0.584 0.783 0.652 CB 1.532 24 residues pruned to eliminate duplicates Z: 36 24.845 1.925 0.613 0.544 0.886 0.543 CB 1.462 36 residues pruned to eliminate duplicates Z: 34 29.336 1.995 0.603 0.688 0.909 0.667 CB 1.479 34 residues pruned to eliminate duplicates Z: 41 25.594 1.914 0.569 0.551 0.875 0.550 CB 1.466 41 residues pruned to eliminate duplicates Z: 37 32.787 2.063 0.603 0.637 0.944 0.611 CB 1.539 42 residues pruned to eliminate duplicates Z: 15 23.074 1.984 0.635 0.863 0.929 0.643 CB 1.502 15 residues pruned to eliminate duplicates Z: 44 28.357 2.019 0.473 0.588 0.884 0.605 CB 1.511 44 residues pruned to eliminate duplicates Z: 15 25.064 2.000 0.575 0.875 1.000 0.643 CB 1.546 15 residues pruned to eliminate duplicates Z: 21 21.951 1.938 0.609 0.671 0.900 0.550 CB 1.494 21 residues pruned to eliminate duplicates Z: 25 23.219 1.920 0.637 0.669 0.875 0.625 CA 1.475 25 residues pruned to eliminate duplicates Z: 43 22.689 1.955 0.525 0.531 0.810 0.571 CB 1.406 43 residues pruned to eliminate duplicates Z: 39 31.510 2.040 0.575 0.619 0.921 0.684 CB 1.544 39 residues pruned to eliminate duplicates Z: 11 6.310 1.689 0.520 0.318 0.800 0.600 CB 1.187 11 residues pruned to eliminate duplicates Z: 29 20.470 1.832 0.648 0.557 0.893 0.679 CB 1.357 29 residues pruned to eliminate duplicates Z: 33 28.176 1.983 0.727 0.651 0.844 0.594 CB 1.497 33 residues pruned to eliminate duplicates Z: 17 14.352 1.814 0.426 0.674 0.938 0.812 CB 1.260 Z: 18 16.276 1.678 0.593 0.795 0.941 0.941 CB 1.212 11 residues pruned to eliminate duplicates Z: 16 16.258 1.648 0.468 0.884 1.000 0.867 CB 1.254 16 residues pruned to eliminate duplicates Z: 11 12.588 1.713 0.551 0.800 1.000 0.600 CB 1.153 11 residues pruned to eliminate duplicates Z: 11 9.736 1.633 0.713 0.615 0.800 0.600 CB 1.234 11 residues pruned to eliminate duplicates Z: 12 6.917 1.698 0.210 0.486 0.818 0.636 N 1.258 12 residues pruned to eliminate duplicates Z: 11 13.869 1.765 0.726 0.653 0.900 0.500 CB 1.387 11 residues pruned to eliminate duplicates Z: 11 13.075 1.732 1.035 0.703 0.900 0.500 CB 1.084 11 residues pruned to eliminate duplicates Z: 19 15.423 1.806 0.652 0.689 0.833 0.778 CB 1.230 19 residues pruned to eliminate duplicates Z: 13 19.135 1.806 0.527 0.864 1.000 0.833 CA 1.469 13 residues pruned to eliminate duplicates Z: 47 27.371 1.945 0.574 0.593 0.848 0.630 CB 1.423 63 residues pruned to eliminate duplicates Z: 15 16.940 1.690 0.496 0.873 1.000 0.714 CB 1.305 15 residues pruned to eliminate duplicates Z: 15 18.625 1.706 0.659 0.878 0.929 0.714 CB 1.374 15 residues pruned to eliminate duplicates Z: 15 15.875 1.637 0.658 0.854 1.000 0.429 CB 1.154 15 residues pruned to eliminate duplicates Z: 16 18.917 1.667 0.811 0.892 1.000 0.600 CB 1.162 16 residues pruned to eliminate duplicates Z: 16 12.014 1.631 0.820 0.787 0.733 0.600 CB 1.107 16 residues pruned to eliminate duplicates Z: 20 11.795 1.679 0.599 0.509 0.842 0.579 CB 1.187 20 residues pruned to eliminate duplicates 134 residues left after pruning, divided into chains as follows: A: 6 B: 64 C: 64 CC for partial structure against native data = 34.42 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.490, Connect. = 0.749 for dens.mod. cycle 1 = 0.300, Contrast = 0.563, Connect. = 0.772 for dens.mod. cycle 2 = 0.300, Contrast = 0.661, Connect. = 0.799 for dens.mod. cycle 3 = 0.300, Contrast = 0.664, Connect. = 0.800 for dens.mod. cycle 4 = 0.300, Contrast = 0.670, Connect. = 0.801 for dens.mod. cycle 5 = 0.300, Contrast = 0.671, Connect. = 0.802 for dens.mod. cycle 6 = 0.300, Contrast = 0.672, Connect. = 0.803 for dens.mod. cycle 7 = 0.300, Contrast = 0.673, Connect. = 0.804 for dens.mod. cycle 8 = 0.300, Contrast = 0.671, Connect. = 0.805 for dens.mod. cycle 9 = 0.300, Contrast = 0.671, Connect. = 0.805 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 702 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 172 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 16.240 1.752 0.522 0.828 0.875 0.688 CA 1.311 B: 9 11.875 2.021 0.487 0.845 1.000 0.750 CB 1.038 C: 9 25.012 2.271 0.808 0.841 0.875 0.625 CB 1.835 D: 11 21.695 2.003 0.693 0.791 1.000 0.600 CA 1.567 10 residues pruned to eliminate duplicates E: 9 22.476 2.308 0.388 0.867 1.000 0.875 CA 1.815 9 residues pruned to eliminate duplicates F: 8 16.693 2.006 0.514 0.842 1.000 0.857 CB 1.549 8 residues pruned to eliminate duplicates G: 26 29.726 2.093 0.638 0.755 0.960 0.680 CB 1.439 9 residues pruned to eliminate duplicates H: 11 20.449 2.018 0.763 0.828 1.000 0.800 CB 1.368 I: 12 13.529 1.838 0.383 0.869 0.909 0.545 CB 1.290 12 residues pruned to eliminate duplicates J: 11 21.497 2.005 0.666 0.800 1.000 0.800 CA 1.565 11 residues pruned to eliminate duplicates K: 13 13.666 1.985 0.097 0.877 1.000 0.583 CB 1.316 13 residues pruned to eliminate duplicates L: 9 24.027 2.278 0.655 0.848 1.000 0.875 CA 1.672 9 residues pruned to eliminate duplicates M: 11 22.418 2.015 0.832 0.796 1.000 0.900 CA 1.481 10 residues pruned to eliminate duplicates N: 6 13.924 2.005 0.364 0.879 1.000 1.000 CB 1.651 O: 11 14.129 1.899 0.490 0.730 0.900 0.500 CB 1.426 11 residues pruned to eliminate duplicates P: 10 13.600 2.094 0.161 0.920 1.000 1.000 CB 1.314 10 residues pruned to eliminate duplicates Q: 13 14.485 1.721 0.590 0.830 0.833 0.583 CB 1.379 R: 11 16.035 2.007 0.331 0.805 1.000 0.700 CA 1.455 11 residues pruned to eliminate duplicates S: 16 17.450 2.039 0.423 0.871 0.867 0.600 CB 1.308 16 residues pruned to eliminate duplicates T: 8 10.689 1.763 0.446 0.802 1.000 0.714 N 1.217 8 residues pruned to eliminate duplicates U: 19 22.605 2.056 0.414 0.898 1.000 0.778 CB 1.312 20 residues pruned to eliminate duplicates V: 16 15.283 1.732 0.426 0.885 1.000 0.867 CB 1.154 8 residues pruned to eliminate duplicates W: 10 22.786 2.025 0.619 0.892 1.000 0.889 CB 1.665 10 residues pruned to eliminate duplicates X: 7 12.085 1.923 0.622 0.770 1.000 0.833 CA 1.245 7 residues pruned to eliminate duplicates Y: 19 26.716 2.049 0.561 0.881 1.000 0.833 CB 1.426 19 residues pruned to eliminate duplicates Z: 10 17.176 1.878 0.731 0.679 1.000 0.778 CB 1.494 10 residues pruned to eliminate duplicates Z: 7 9.366 1.977 0.495 0.781 1.000 0.833 CB 1.010 7 residues pruned to eliminate duplicates Z: 19 21.814 1.999 0.405 0.883 0.944 0.833 CB 1.402 19 residues pruned to eliminate duplicates Z: 19 23.961 2.037 0.535 0.865 0.944 0.667 CB 1.401 19 residues pruned to eliminate duplicates Z: 14 19.565 1.728 0.713 0.891 1.000 1.000 CB 1.317 14 residues pruned to eliminate duplicates Z: 8 9.532 1.698 0.471 0.779 1.000 0.857 CA 1.128 8 residues pruned to eliminate duplicates Z: 16 12.651 1.963 0.357 0.435 0.933 0.400 CB 1.405 Z: 11 14.969 1.994 0.925 0.654 0.700 0.400 CA 1.526 11 residues pruned to eliminate duplicates Z: 15 16.821 1.906 0.295 0.875 0.929 0.857 CB 1.426 Z: 43 30.570 2.104 0.595 0.607 0.905 0.571 CB 1.403 43 residues pruned to eliminate duplicates Z: 8 8.886 1.806 0.505 0.717 0.857 0.857 CB 1.184 8 residues pruned to eliminate duplicates Z: 13 17.971 1.788 0.553 0.904 1.000 0.917 CB 1.331 12 residues pruned to eliminate duplicates Z: 67 35.374 2.054 0.448 0.653 0.939 0.727 CB 1.352 71 residues pruned to eliminate duplicates Z: 32 28.454 2.001 0.620 0.694 0.871 0.613 CB 1.516 26 residues pruned to eliminate duplicates Z: 22 13.469 1.902 0.258 0.397 0.905 0.524 CB 1.514 22 residues pruned to eliminate duplicates Z: 16 20.722 1.775 0.676 0.888 1.000 0.733 CB 1.296 16 residues pruned to eliminate duplicates Z: 16 19.680 1.674 0.685 0.913 1.000 0.933 CB 1.276 15 residues pruned to eliminate duplicates Z: 11 18.448 2.023 0.745 0.831 0.900 0.700 CB 1.380 11 residues pruned to eliminate duplicates Z: 14 19.709 1.928 0.408 0.892 1.000 0.769 CB 1.447 14 residues pruned to eliminate duplicates Z: 9 25.966 2.305 0.492 0.910 1.000 1.000 CA 1.893 9 residues pruned to eliminate duplicates Z: 6 6.564 1.796 0.120 0.760 0.800 0.800 O 1.447 6 residues pruned to eliminate duplicates Z: 18 26.346 2.083 0.669 0.917 0.941 0.765 CB 1.378 18 residues pruned to eliminate duplicates Z: 51 31.069 2.111 0.398 0.659 0.920 0.600 CB 1.397 51 residues pruned to eliminate duplicates Z: 7 3.590 1.596 0.366 0.414 1.000 0.667 CB 0.735 Z: 7 3.037 1.951 0.126 0.341 0.667 0.667 CB 1.007 7 residues pruned to eliminate duplicates Z: 19 22.467 2.073 0.364 0.892 0.944 0.778 CB 1.425 19 residues pruned to eliminate duplicates Z: 15 20.493 1.891 0.566 0.902 1.000 0.786 CB 1.319 15 residues pruned to eliminate duplicates Z: 44 30.914 2.065 0.537 0.710 0.930 0.744 CB 1.319 44 residues pruned to eliminate duplicates Z: 33 26.960 1.990 0.550 0.700 0.875 0.750 CB 1.472 33 residues pruned to eliminate duplicates Z: 13 11.592 1.898 0.658 0.429 0.917 0.583 CB 1.248 5 residues pruned to eliminate duplicates Z: 15 17.172 1.843 0.856 0.829 0.857 0.714 CB 1.178 15 residues pruned to eliminate duplicates Z: 53 36.157 2.073 0.574 0.701 0.923 0.558 CB 1.386 52 residues pruned to eliminate duplicates Z: 15 15.995 1.857 0.313 0.884 0.929 0.786 CB 1.365 15 residues pruned to eliminate duplicates Z: 15 20.220 1.902 0.514 0.864 0.929 0.714 CB 1.481 15 residues pruned to eliminate duplicates Z: 14 21.176 1.758 0.756 0.861 1.000 0.846 CB 1.398 14 residues pruned to eliminate duplicates Z: 19 14.639 1.569 0.602 0.849 0.944 0.500 CB 1.077 18 residues pruned to eliminate duplicates Z: 10 11.473 2.156 0.192 0.764 0.778 0.778 CB 1.514 10 residues pruned to eliminate duplicates Z: 12 13.984 1.876 0.459 0.889 1.000 0.727 CB 1.109 12 residues pruned to eliminate duplicates Z: 7 5.364 1.773 0.271 0.390 0.833 0.500 CA 1.310 7 residues pruned to eliminate duplicates Z: 9 12.859 1.891 0.460 0.847 0.875 0.875 CA 1.397 9 residues pruned to eliminate duplicates Z: 6 5.363 1.704 0.135 0.675 0.800 0.600 CB 1.320 6 residues pruned to eliminate duplicates Z: 19 12.149 1.826 0.459 0.262 0.944 0.500 CB 1.494 13 residues pruned to eliminate duplicates Z: 7 8.247 1.685 0.243 0.830 1.000 0.833 CB 1.208 7 residues pruned to eliminate duplicates Z: 17 14.747 1.662 0.545 0.900 1.000 0.750 CB 1.026 17 residues pruned to eliminate duplicates Z: 9 13.505 1.945 0.442 0.867 1.000 1.000 CA 1.245 9 residues pruned to eliminate duplicates Z: 14 12.054 1.642 0.875 0.520 0.846 0.615 CB 1.259 14 residues pruned to eliminate duplicates Z: 9 27.613 2.230 0.671 0.898 1.000 1.000 N 1.874 9 residues pruned to eliminate duplicates Z: 6 9.091 1.878 0.364 0.771 1.000 0.600 CA 1.249 6 residues pruned to eliminate duplicates Z: 15 17.361 1.841 0.271 0.892 1.000 0.929 CB 1.426 15 residues pruned to eliminate duplicates Z: 15 18.904 1.754 0.712 0.874 1.000 0.643 CB 1.225 15 residues pruned to eliminate duplicates Z: 13 10.002 1.503 0.305 0.908 1.000 0.917 CB 1.045 Z: 8 9.625 1.801 0.365 0.745 0.857 0.714 N 1.387 8 residues pruned to eliminate duplicates Z: 11 22.166 1.908 0.685 0.814 1.000 0.700 N 1.660 11 residues pruned to eliminate duplicates Z: 19 20.118 2.054 0.311 0.849 0.944 0.833 CB 1.383 19 residues pruned to eliminate duplicates Z: 9 2.206 1.477 0.222 0.267 0.500 0.375 CB 1.127 Z: 18 13.575 1.741 0.437 0.635 0.882 0.647 CB 1.314 10 residues pruned to eliminate duplicates Z: 15 18.860 1.761 0.684 0.914 1.000 0.857 CB 1.202 15 residues pruned to eliminate duplicates Z: 17 13.648 1.649 0.363 0.899 1.000 0.812 CB 1.085 17 residues pruned to eliminate duplicates 6 1.678 1.217 0.200 0.449 0.800 0.800 CB 0.677 ? Z: 6 7.127 1.374 0.451 0.861 1.000 1.000 N 1.175 Z: 59 32.450 2.075 0.484 0.587 0.897 0.586 CB 1.419 61 residues pruned to eliminate duplicates Z: 13 14.766 1.701 0.636 0.793 1.000 0.333 CB 1.185 14 residues pruned to eliminate duplicates Z: 15 13.835 1.857 0.292 0.852 0.929 0.571 CB 1.227 15 residues pruned to eliminate duplicates Z: 8 7.287 1.778 0.300 0.760 1.000 0.857 CB 0.945 8 residues pruned to eliminate duplicates Z: 53 35.285 2.075 0.489 0.697 0.962 0.692 CB 1.376 52 residues pruned to eliminate duplicates Z: 11 8.252 1.902 0.199 0.313 0.900 0.400 CA 1.563 11 residues pruned to eliminate duplicates Z: 14 11.755 1.500 0.523 0.868 1.000 0.846 CB 1.043 13 residues pruned to eliminate duplicates Z: 16 17.941 1.680 0.691 0.902 1.000 0.800 CB 1.163 16 residues pruned to eliminate duplicates Z: 7 2.379 1.403 -0.049 0.535 0.667 0.333 N 1.055 Z: 14 11.280 1.527 0.467 0.908 1.000 0.923 CB 0.991 13 residues pruned to eliminate duplicates Z: 27 20.900 1.999 0.512 0.543 0.846 0.577 CB 1.536 28 residues pruned to eliminate duplicates Z: 7 5.786 1.895 0.176 0.848 1.000 0.667 CB 0.786 7 residues pruned to eliminate duplicates Z: 13 13.704 1.528 0.695 0.906 1.000 0.917 CB 1.087 14 residues pruned to eliminate duplicates Z: 6 2.355 1.413 0.336 0.397 0.600 0.200 O 1.037 Z: 6 2.362 1.469 0.209 0.483 0.800 0.800 CB 0.757 Z: 7 6.608 2.132 0.056 0.510 0.833 0.833 CB 1.424 7 residues pruned to eliminate duplicates Z: 12 9.132 1.557 0.524 0.695 0.909 0.818 CB 1.069 11 residues pruned to eliminate duplicates Z: 6 3.868 1.195 0.875 0.718 1.000 0.400 N 0.634 Z: 50 34.414 2.077 0.617 0.650 0.918 0.673 CB 1.386 50 residues pruned to eliminate duplicates Z: 14 11.319 1.519 0.463 0.896 1.000 0.846 CB 1.013 13 residues pruned to eliminate duplicates Z: 28 11.164 1.731 0.470 0.495 0.741 0.519 CB 1.145 28 residues pruned to eliminate duplicates Z: 15 22.207 1.910 0.523 0.913 1.000 0.857 CB 1.444 15 residues pruned to eliminate duplicates Z: 64 31.809 1.958 0.482 0.537 0.921 0.603 CB 1.447 64 residues pruned to eliminate duplicates Z: 6 6.255 1.944 0.047 0.741 0.800 0.600 CB 1.385 6 residues pruned to eliminate duplicates Z: 13 12.076 1.526 0.679 0.904 0.917 0.917 CB 1.057 14 residues pruned to eliminate duplicates Z: 15 19.159 1.887 0.496 0.860 0.929 0.643 CB 1.436 15 residues pruned to eliminate duplicates Z: 6 4.675 1.805 0.342 0.669 0.800 0.800 CB 0.923 6 residues pruned to eliminate duplicates Z: 7 4.291 1.557 0.205 0.580 1.000 0.500 CB 0.865 Z: 14 8.348 1.521 0.377 0.913 1.000 1.000 CB 0.783 14 residues pruned to eliminate duplicates Z: 16 18.569 1.677 0.868 0.858 0.933 0.667 CB 1.207 16 residues pruned to eliminate duplicates Z: 19 16.898 2.058 0.305 0.673 0.889 0.611 CB 1.423 19 residues pruned to eliminate duplicates Z: 8 7.109 1.834 0.516 0.707 0.714 0.571 CB 1.120 8 residues pruned to eliminate duplicates Z: 19 17.814 1.808 0.703 0.657 0.889 0.889 CB 1.325 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 12.949 1.740 0.768 0.830 1.000 0.857 CA 1.196 8 residues pruned to eliminate duplicates Z: 17 22.025 2.119 0.631 0.729 0.938 0.750 CB 1.383 17 residues pruned to eliminate duplicates Z: 7 10.927 1.959 0.606 0.725 1.000 0.667 CA 1.158 7 residues pruned to eliminate duplicates Z: 25 31.348 2.112 0.621 0.764 1.000 0.708 CB 1.479 25 residues pruned to eliminate duplicates Z: 40 32.026 2.081 0.511 0.722 0.949 0.590 CB 1.407 40 residues pruned to eliminate duplicates Z: 26 28.244 2.100 0.630 0.740 0.960 0.800 CB 1.387 26 residues pruned to eliminate duplicates Z: 26 27.713 2.092 0.602 0.730 0.960 0.720 CB 1.401 26 residues pruned to eliminate duplicates Z: 16 19.880 2.019 0.626 0.653 1.000 0.800 CB 1.356 16 residues pruned to eliminate duplicates Z: 38 31.560 2.119 0.515 0.712 0.919 0.784 CB 1.451 38 residues pruned to eliminate duplicates Z: 24 29.326 2.107 0.547 0.803 0.957 0.739 CB 1.505 24 residues pruned to eliminate duplicates Z: 57 31.754 2.046 0.619 0.565 0.929 0.536 CB 1.294 57 residues pruned to eliminate duplicates Z: 40 29.601 2.074 0.478 0.689 0.923 0.641 CB 1.409 40 residues pruned to eliminate duplicates Z: 70 31.975 2.023 0.485 0.533 0.884 0.623 CB 1.403 70 residues pruned to eliminate duplicates Z: 24 32.602 2.129 0.696 0.794 0.957 0.783 CB 1.521 24 residues pruned to eliminate duplicates Z: 36 24.112 2.049 0.524 0.625 0.857 0.686 CB 1.353 36 residues pruned to eliminate duplicates Z: 33 26.221 2.119 0.499 0.665 0.906 0.562 CB 1.382 33 residues pruned to eliminate duplicates Z: 24 31.054 2.138 0.618 0.793 0.957 0.826 CB 1.513 24 residues pruned to eliminate duplicates Z: 50 35.482 2.135 0.487 0.667 0.959 0.714 CB 1.426 51 residues pruned to eliminate duplicates Z: 19 24.220 2.002 0.671 0.817 0.944 0.778 CB 1.372 19 residues pruned to eliminate duplicates Z: 27 25.373 2.029 0.606 0.743 0.923 0.654 CB 1.331 27 residues pruned to eliminate duplicates Z: 48 28.278 1.995 0.500 0.651 0.894 0.574 CB 1.341 41 residues pruned to eliminate duplicates Z: 19 24.072 2.061 0.408 0.909 1.000 0.722 CB 1.387 19 residues pruned to eliminate duplicates Z: 45 36.478 2.143 0.635 0.688 0.955 0.659 CB 1.384 51 residues pruned to eliminate duplicates Z: 19 27.601 2.099 0.639 0.858 1.000 0.667 CB 1.393 19 residues pruned to eliminate duplicates Z: 62 31.599 2.070 0.405 0.564 0.934 0.426 CB 1.399 62 residues pruned to eliminate duplicates Z: 52 33.628 2.119 0.509 0.673 0.882 0.588 CB 1.423 52 residues pruned to eliminate duplicates Z: 39 31.621 2.126 0.496 0.739 0.947 0.737 CB 1.374 39 residues pruned to eliminate duplicates Z: 54 32.557 2.070 0.593 0.645 0.887 0.547 CB 1.336 54 residues pruned to eliminate duplicates Z: 46 33.651 2.089 0.571 0.643 0.956 0.667 CB 1.400 46 residues pruned to eliminate duplicates Z: 39 25.153 2.080 0.365 0.616 0.868 0.605 CB 1.483 39 residues pruned to eliminate duplicates Z: 22 19.984 2.188 0.609 0.581 0.810 0.571 CB 1.416 22 residues pruned to eliminate duplicates Z: 36 32.457 2.142 0.635 0.664 0.914 0.600 CB 1.472 36 residues pruned to eliminate duplicates Z: 47 35.097 2.118 0.551 0.715 0.935 0.717 CB 1.387 47 residues pruned to eliminate duplicates Z: 15 18.189 2.107 0.489 0.612 0.857 0.357 CB 1.625 15 residues pruned to eliminate duplicates Z: 14 16.685 2.055 0.497 0.671 0.846 0.538 CB 1.518 14 residues pruned to eliminate duplicates Z: 37 38.296 2.147 0.747 0.746 0.944 0.750 CB 1.446 37 residues pruned to eliminate duplicates Z: 12 17.930 1.893 0.635 0.827 1.000 0.636 CB 1.316 12 residues pruned to eliminate duplicates Z: 35 18.567 2.075 0.421 0.444 0.853 0.441 CB 1.341 35 residues pruned to eliminate duplicates Z: 48 33.712 2.101 0.628 0.667 0.936 0.596 CB 1.316 48 residues pruned to eliminate duplicates Z: 52 32.881 2.127 0.382 0.674 0.922 0.686 CB 1.447 52 residues pruned to eliminate duplicates Z: 45 37.866 2.165 0.595 0.711 0.955 0.795 CB 1.431 45 residues pruned to eliminate duplicates Z: 27 16.490 2.006 0.321 0.415 0.846 0.308 CB 1.576 27 residues pruned to eliminate duplicates Z: 53 35.152 2.109 0.541 0.640 0.923 0.673 CB 1.425 53 residues pruned to eliminate duplicates Z: 16 12.984 1.933 0.501 0.422 0.867 0.467 CB 1.447 16 residues pruned to eliminate duplicates Z: 57 32.118 2.066 0.485 0.551 0.911 0.429 CB 1.462 57 residues pruned to eliminate duplicates Z: 16 16.819 1.839 0.444 0.873 1.000 0.733 CA 1.190 16 residues pruned to eliminate duplicates Z: 16 14.900 1.993 0.584 0.420 0.800 0.333 N 1.656 16 residues pruned to eliminate duplicates Z: 22 10.962 1.842 0.334 0.331 0.810 0.286 CB 1.447 22 residues pruned to eliminate duplicates Z: 27 17.651 1.968 0.323 0.395 0.962 0.462 CB 1.545 27 residues pruned to eliminate duplicates Z: 61 30.564 2.005 0.534 0.558 0.883 0.550 CB 1.373 67 residues pruned to eliminate duplicates Z: 11 4.879 1.935 0.183 0.138 0.800 0.500 CA 1.321 11 residues pruned to eliminate duplicates Z: 25 14.997 1.955 0.639 0.367 0.750 0.417 CA 1.470 25 residues pruned to eliminate duplicates Z: 42 22.021 1.950 0.507 0.371 0.854 0.512 CB 1.574 42 residues pruned to eliminate duplicates Z: 16 6.120 1.932 0.288 0.135 0.733 0.267 CB 1.363 16 residues pruned to eliminate duplicates Z: 14 9.965 1.909 0.483 0.360 0.846 0.538 CB 1.342 14 residues pruned to eliminate duplicates Z: 14 9.560 1.919 0.390 0.329 0.923 0.692 CB 1.300 14 residues pruned to eliminate duplicates Z: 15 7.294 1.957 0.292 0.122 0.857 0.357 CB 1.445 15 residues pruned to eliminate duplicates Z: 62 34.788 2.083 0.559 0.573 0.934 0.770 CB 1.368 62 residues pruned to eliminate duplicates Z: 14 9.961 1.882 0.449 0.300 0.923 0.462 CB 1.371 14 residues pruned to eliminate duplicates Z: 20 14.177 1.913 0.417 0.368 1.000 0.421 CB 1.382 20 residues pruned to eliminate duplicates Z: 15 11.223 1.900 0.721 0.248 0.929 0.500 CB 1.321 15 residues pruned to eliminate duplicates Z: 6 10.591 2.005 0.878 0.462 1.000 0.200 CB 1.307 6 residues pruned to eliminate duplicates Z: 17 14.425 1.925 0.321 0.569 1.000 0.500 CB 1.326 17 residues pruned to eliminate duplicates Z: 12 15.861 1.937 0.812 0.407 1.000 0.364 CB 1.502 12 residues pruned to eliminate duplicates Z: 13 11.845 1.884 0.521 0.416 0.917 0.500 CB 1.421 13 residues pruned to eliminate duplicates Z: 14 12.116 1.794 0.575 0.503 0.923 0.538 CB 1.284 14 residues pruned to eliminate duplicates Z: 20 17.538 1.856 0.563 0.605 0.895 0.632 CB 1.402 20 residues pruned to eliminate duplicates Z: 14 16.867 1.997 0.547 0.601 1.000 0.692 CB 1.375 14 residues pruned to eliminate duplicates Z: 10 9.992 1.883 0.277 0.574 1.000 0.667 CB 1.290 10 residues pruned to eliminate duplicates Z: 21 16.790 1.800 0.522 0.604 0.950 0.650 CB 1.306 21 residues pruned to eliminate duplicates Z: 11 7.314 1.853 0.146 0.532 0.900 0.500 CB 1.172 11 residues pruned to eliminate duplicates Z: 7 9.589 1.851 0.428 0.854 0.833 0.833 CA 1.312 7 residues pruned to eliminate duplicates Z: 49 25.171 1.876 0.459 0.584 0.917 0.625 CB 1.336 53 residues pruned to eliminate duplicates Z: 14 14.874 1.669 0.645 0.840 0.923 0.769 CB 1.215 14 residues pruned to eliminate duplicates Z: 19 16.372 1.814 0.594 0.557 0.944 0.667 CB 1.337 20 residues pruned to eliminate duplicates Z: 11 9.866 1.718 0.517 0.808 0.900 0.900 CB 1.017 11 residues pruned to eliminate duplicates Z: 9 12.434 1.857 0.481 0.830 1.000 0.875 CB 1.202 9 residues pruned to eliminate duplicates Z: 12 11.253 1.685 0.449 0.732 1.000 0.273 CB 1.128 12 residues pruned to eliminate duplicates Z: 43 32.094 1.943 0.655 0.647 0.905 0.619 CB 1.485 49 residues pruned to eliminate duplicates Z: 6 2.634 1.819 -0.067 0.181 0.800 0.200 CA 1.274 6 residues pruned to eliminate duplicates Z: 34 31.749 2.007 0.795 0.637 0.909 0.697 CB 1.485 34 residues pruned to eliminate duplicates Z: 17 22.982 2.128 0.640 0.535 0.938 0.500 CA 1.697 17 residues pruned to eliminate duplicates Z: 33 30.124 2.005 0.683 0.673 0.906 0.625 CB 1.484 32 residues pruned to eliminate duplicates Z: 11 22.997 1.991 0.890 0.736 1.000 0.700 CA 1.564 11 residues pruned to eliminate duplicates Z: 32 32.996 2.042 0.756 0.680 0.903 0.645 CB 1.551 32 residues pruned to eliminate duplicates Z: 32 31.281 2.046 0.640 0.682 0.935 0.645 CB 1.514 31 residues pruned to eliminate duplicates Z: 11 21.076 2.030 0.669 0.770 1.000 0.800 CA 1.549 11 residues pruned to eliminate duplicates Z: 48 30.651 1.913 0.628 0.665 0.872 0.638 CB 1.413 48 residues pruned to eliminate duplicates Z: 29 22.116 2.016 0.567 0.579 0.821 0.679 CB 1.493 29 residues pruned to eliminate duplicates Z: 21 17.968 2.041 0.520 0.537 0.850 0.700 CB 1.469 21 residues pruned to eliminate duplicates Z: 31 33.865 2.049 0.655 0.709 0.933 0.667 CB 1.617 33 residues pruned to eliminate duplicates Z: 12 17.421 2.104 0.732 0.619 0.818 0.727 CA 1.575 12 residues pruned to eliminate duplicates Z: 33 29.880 2.007 0.650 0.692 0.875 0.656 CB 1.529 33 residues pruned to eliminate duplicates Z: 51 32.520 1.941 0.572 0.661 0.920 0.600 CB 1.412 51 residues pruned to eliminate duplicates Z: 20 19.663 1.851 0.668 0.708 0.842 0.526 CB 1.436 20 residues pruned to eliminate duplicates Z: 34 28.808 1.987 0.687 0.647 0.879 0.606 CB 1.485 34 residues pruned to eliminate duplicates Z: 34 27.604 1.968 0.625 0.680 0.879 0.606 CB 1.449 34 residues pruned to eliminate duplicates Z: 29 18.156 1.932 0.443 0.503 0.786 0.571 CB 1.560 29 residues pruned to eliminate duplicates Z: 31 31.240 2.047 0.785 0.709 0.867 0.700 CB 1.490 31 residues pruned to eliminate duplicates Z: 18 20.554 1.810 0.589 0.800 0.941 0.706 CB 1.416 18 residues pruned to eliminate duplicates Z: 32 30.384 2.029 0.735 0.684 0.871 0.645 CB 1.503 32 residues pruned to eliminate duplicates Z: 28 17.517 1.884 0.673 0.554 0.741 0.407 CB 1.369 28 residues pruned to eliminate duplicates Z: 25 21.871 2.016 0.473 0.650 0.833 0.625 CB 1.569 25 residues pruned to eliminate duplicates Z: 27 28.078 2.045 0.689 0.694 0.885 0.692 CB 1.509 27 residues pruned to eliminate duplicates Z: 30 25.819 2.008 0.647 0.624 0.828 0.621 CB 1.558 30 residues pruned to eliminate duplicates Z: 28 21.503 1.822 0.723 0.608 0.815 0.556 CA 1.459 37 residues pruned to eliminate duplicates Z: 17 18.863 1.649 0.727 0.773 1.000 0.812 CB 1.300 17 residues pruned to eliminate duplicates Z: 14 15.074 1.787 0.715 0.589 0.846 0.692 CB 1.481 14 residues pruned to eliminate duplicates Z: 12 12.561 1.784 0.557 0.576 0.909 0.636 N 1.394 12 residues pruned to eliminate duplicates Z: 15 10.350 1.723 0.652 0.394 0.786 0.500 CB 1.384 15 residues pruned to eliminate duplicates Z: 20 17.527 1.701 0.529 0.668 0.947 0.684 CB 1.397 20 residues pruned to eliminate duplicates Z: 43 29.310 1.833 0.498 0.653 0.976 0.643 CA 1.463 43 residues pruned to eliminate duplicates Z: 17 20.839 1.726 0.753 0.754 0.938 0.688 CB 1.464 18 residues pruned to eliminate duplicates Z: 16 18.148 1.681 0.729 0.900 1.000 0.867 CB 1.152 16 residues pruned to eliminate duplicates Z: 16 19.628 1.638 0.853 0.896 1.000 0.667 CB 1.195 15 residues pruned to eliminate duplicates Z: 16 17.857 1.692 0.779 0.890 1.000 0.600 CB 1.102 16 residues pruned to eliminate duplicates Z: 17 14.468 1.677 0.688 0.892 0.875 0.688 CB 1.049 17 residues pruned to eliminate duplicates Z: 16 10.813 1.527 0.574 0.650 0.800 0.667 N 1.263 16 residues pruned to eliminate duplicates Z: 16 20.168 1.681 0.783 0.886 1.000 0.733 CB 1.254 16 residues pruned to eliminate duplicates Z: 8 8.488 1.585 0.571 0.727 0.857 0.714 N 1.225 8 residues pruned to eliminate duplicates 135 residues left after pruning, divided into chains as follows: A: 14 B: 65 C: 56 CC for partial structure against native data = 35.18 % ------------------------------------------------------------------------------ Global autotracing cycle 6 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.490, Connect. = 0.753 for dens.mod. cycle 1 = 0.300, Contrast = 0.562, Connect. = 0.775 for dens.mod. cycle 2 = 0.300, Contrast = 0.658, Connect. = 0.799 for dens.mod. cycle 3 = 0.300, Contrast = 0.661, Connect. = 0.800 for dens.mod. cycle 4 = 0.300, Contrast = 0.666, Connect. = 0.801 for dens.mod. cycle 5 = 0.300, Contrast = 0.667, Connect. = 0.802 for dens.mod. cycle 6 TimeTaking 40.17