++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:07:19 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: ./1vjz-2.5-parrot-hancs/1vjz-2.5-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vjz-2.5-parrot-hancs/1vjz-2.5-parrot-hancs.ins Phases from ./1vjz-2.5-parrot-hancs/1vjz-2.5-parrot-hancs.phi Native data from ./1vjz-2.5-parrot-hancs/1vjz-2.5-parrot-hancs.hkl Listing output to ./1vjz-2.5-parrot-hancs/1vjz-2.5-parrot-hancs.lst Phases output to ./1vjz-2.5-parrot-hancs/1vjz-2.5-parrot-hancs.phs Poly-Ala trace output to ./1vjz-2.5-parrot-hancs/1vjz-2.5-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 21 2 Allowed origin shift code: 9 15421 Reflections read from file ./1vjz-2.5-parrot-hancs/1vjz-2.5-parrot-hancs.phi 15421 Reflections read from file ./1vjz-2.5-parrot-hancs/1vjz-2.5-parrot-hancs.hkl 15421 Unique data, highest resolution = 2.505 Angstroms Anisotropic scaling: intensities multiplied by 0.000441h^2 +0.000441k^2 -0.000065l^2 +0.000000kl +0.000000hl +0.000000hk 40 Reflections with d > 2.705 and 0 in range 2.705 > d > 2.505 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 31 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.771 = 0.300, Contrast = 0.508, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.577, Connect. = 0.741 for dens.mod. cycle 2 = 0.300, Contrast = 0.627, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.633, Connect. = 0.756 for dens.mod. cycle 4 = 0.300, Contrast = 0.635, Connect. = 0.758 for dens.mod. cycle 5 = 0.300, Contrast = 0.637, Connect. = 0.759 for dens.mod. cycle 6 = 0.300, Contrast = 0.638, Connect. = 0.760 for dens.mod. cycle 7 = 0.300, Contrast = 0.639, Connect. = 0.761 for dens.mod. cycle 8 = 0.300, Contrast = 0.640, Connect. = 0.762 for dens.mod. cycle 9 = 0.300, Contrast = 0.641, Connect. = 0.762 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1211 peaks > 0.5 sigma used to seed fragment search Space for about 465 unique residues taking solvent into account 316 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 25.158 1.791 0.897 0.898 0.944 0.611 CB 1.322 B: 18 26.940 1.820 0.926 0.919 1.000 0.647 CB 1.313 18 residues pruned to eliminate duplicates C: 18 29.402 1.828 0.986 0.908 1.000 0.647 CB 1.395 18 residues pruned to eliminate duplicates D: 19 26.431 1.767 1.053 0.892 1.000 0.500 CB 1.234 19 residues pruned to eliminate duplicates E: 19 32.205 1.790 1.200 0.916 1.000 0.556 CB 1.362 19 residues pruned to eliminate duplicates F: 19 28.623 1.729 0.884 0.952 1.000 0.944 CB 1.427 G: 11 11.292 1.668 0.686 0.781 0.900 0.700 CB 1.102 H: 33 25.471 1.699 0.875 0.658 0.906 0.625 CB 1.347 21 residues pruned to eliminate duplicates I: 7 9.682 1.676 0.727 0.865 0.833 0.667 CB 1.201 7 residues pruned to eliminate duplicates J: 16 16.563 1.627 0.669 0.878 0.933 0.733 CB 1.224 K: 20 29.585 1.720 1.014 0.898 1.000 0.684 CB 1.401 19 residues pruned to eliminate duplicates L: 19 23.058 1.783 0.664 0.902 0.944 0.889 CB 1.384 18 residues pruned to eliminate duplicates 6 1.359 1.444 0.198 0.385 0.600 0.600 CA 0.661 ? M: 33 22.488 1.724 0.809 0.657 0.906 0.656 CB 1.215 11 residues pruned to eliminate duplicates N: 22 26.976 1.598 0.848 0.897 1.000 0.857 O 1.427 22 residues pruned to eliminate duplicates O: 18 18.312 1.635 0.732 0.858 0.941 0.647 CB 1.227 16 residues pruned to eliminate duplicates P: 18 22.166 1.799 0.508 0.919 1.000 1.000 CB 1.396 18 residues pruned to eliminate duplicates Q: 16 15.923 1.689 0.691 0.805 0.800 0.600 CB 1.379 15 residues pruned to eliminate duplicates R: 15 16.098 1.639 0.643 0.904 0.929 0.571 CB 1.225 15 residues pruned to eliminate duplicates S: 8 4.454 1.571 0.114 0.295 1.000 0.714 CB 1.210 T: 32 19.239 1.622 0.911 0.561 0.839 0.484 CB 1.252 31 residues pruned to eliminate duplicates U: 8 7.388 1.590 0.954 0.426 0.857 0.429 CB 1.132 V: 15 7.020 1.634 0.560 0.272 0.786 0.357 CB 1.213 W: 15 17.028 1.703 0.688 0.892 0.929 0.857 CB 1.225 15 residues pruned to eliminate duplicates X: 15 17.005 1.693 0.491 0.892 0.929 0.786 CB 1.393 15 residues pruned to eliminate duplicates Y: 13 8.308 1.554 0.610 0.781 0.917 0.833 CB 0.816 13 residues pruned to eliminate duplicates Z: 6 2.732 1.566 0.103 0.445 0.600 0.600 N 1.247 Z: 21 25.710 1.755 0.777 0.893 0.950 0.950 CA 1.393 21 residues pruned to eliminate duplicates Z: 18 24.843 1.704 0.761 0.920 1.000 0.706 CB 1.414 18 residues pruned to eliminate duplicates Z: 10 4.991 1.646 0.307 0.387 0.778 0.556 CB 1.121 10 residues pruned to eliminate duplicates Z: 16 16.731 1.694 0.728 0.839 0.867 0.600 CB 1.272 16 residues pruned to eliminate duplicates Z: 16 20.237 1.743 0.709 0.860 0.867 0.400 CA 1.489 16 residues pruned to eliminate duplicates Z: 13 12.921 1.558 0.657 0.880 1.000 0.833 CB 1.048 13 residues pruned to eliminate duplicates Z: 21 8.140 1.665 0.404 0.430 0.900 0.600 CB 0.930 Z: 19 26.575 1.766 0.772 0.909 1.000 0.944 CB 1.421 19 residues pruned to eliminate duplicates Z: 18 17.562 1.630 0.713 0.891 1.000 0.824 CB 1.097 Z: 10 4.187 1.645 0.630 0.333 0.778 0.333 CB 0.803 10 residues pruned to eliminate duplicates Z: 8 5.197 1.493 0.624 0.726 0.857 0.714 CB 0.771 Z: 20 9.995 1.494 0.280 0.805 0.947 0.632 CB 0.970 20 residues pruned to eliminate duplicates Z: 9 6.667 1.586 0.922 0.821 0.875 0.625 CB 0.669 9 residues pruned to eliminate duplicates Z: 14 15.142 1.533 0.596 0.892 1.000 0.923 CB 1.233 13 residues pruned to eliminate duplicates Z: 34 24.370 1.682 0.826 0.657 0.879 0.576 CA 1.358 34 residues pruned to eliminate duplicates Z: 9 11.130 1.758 1.201 0.655 1.000 0.750 CB 0.881 6 1.143 1.694 0.512 0.803 1.000 0.600 CB 0.153 ? Z: 6 4.160 1.550 0.297 0.598 0.800 0.800 CB 1.053 Z: 19 18.847 1.747 0.361 0.897 1.000 1.000 CB 1.338 19 residues pruned to eliminate duplicates Z: 10 8.648 1.718 0.717 0.811 0.889 0.778 CB 0.839 10 residues pruned to eliminate duplicates Z: 6 5.969 1.731 0.324 0.580 0.800 0.800 CB 1.348 7 residues pruned to eliminate duplicates Z: 15 16.957 1.671 0.648 0.834 0.929 0.643 CB 1.329 15 residues pruned to eliminate duplicates Z: 14 16.741 1.629 0.593 0.876 0.923 0.692 O 1.409 14 residues pruned to eliminate duplicates Z: 7 9.030 1.766 0.694 0.496 1.000 0.667 CB 1.237 6 residues pruned to eliminate duplicates Z: 6 10.910 1.506 1.153 0.840 1.000 1.000 N 1.123 Z: 10 5.284 1.536 0.410 0.478 1.000 0.667 CB 0.831 Z: 20 8.947 1.642 0.607 0.383 0.842 0.579 CB 1.046 20 residues pruned to eliminate duplicates Z: 13 15.516 1.550 0.821 0.887 1.000 0.833 CB 1.144 13 residues pruned to eliminate duplicates Z: 16 4.511 1.462 0.437 0.250 0.800 0.267 CB 0.924 16 residues pruned to eliminate duplicates Z: 8 10.028 1.417 0.801 0.762 1.000 1.000 CA 1.177 12 residues pruned to eliminate duplicates Z: 12 14.789 1.672 0.717 0.878 1.000 0.818 CB 1.127 12 residues pruned to eliminate duplicates Z: 6 7.480 1.618 0.931 0.616 1.000 0.400 CB 0.960 Z: 15 9.901 1.627 0.701 0.574 1.000 0.500 CB 0.890 8 residues pruned to eliminate duplicates Z: 6 3.979 1.567 0.528 0.454 0.600 0.600 CA 1.298 Z: 18 14.268 1.609 0.525 0.887 0.941 0.941 CB 1.080 18 residues pruned to eliminate duplicates Z: 26 19.398 1.662 0.955 0.651 0.880 0.640 CB 1.178 26 residues pruned to eliminate duplicates Z: 8 7.311 1.616 0.905 0.565 0.857 0.714 CB 0.983 Z: 7 6.512 1.717 0.738 0.458 0.833 0.500 CB 1.116 7 residues pruned to eliminate duplicates Z: 10 15.075 1.695 0.946 0.839 0.889 0.667 CB 1.280 10 residues pruned to eliminate duplicates Z: 26 11.310 1.608 0.584 0.453 0.800 0.560 CB 1.166 26 residues pruned to eliminate duplicates Z: 6 4.794 1.208 0.951 0.716 1.000 0.800 N 0.748 Z: 6 5.412 1.510 0.969 0.777 0.800 0.600 CB 0.797 Z: 16 11.524 1.560 0.970 0.695 0.867 0.600 CB 0.935 16 residues pruned to eliminate duplicates Z: 7 3.658 1.653 0.395 0.357 0.667 0.333 N 1.133 4 residues pruned to eliminate duplicates Z: 12 13.272 1.621 0.660 0.798 0.909 0.727 CB 1.260 12 residues pruned to eliminate duplicates Z: 9 4.055 1.529 0.659 0.348 0.750 0.500 CB 0.889 Z: 21 22.201 1.674 0.631 0.881 1.000 0.850 CB 1.316 21 residues pruned to eliminate duplicates Z: 7 9.664 1.593 0.434 0.856 1.000 0.833 O 1.273 7 residues pruned to eliminate duplicates Z: 20 21.475 1.706 0.574 0.920 1.000 0.947 CB 1.292 20 residues pruned to eliminate duplicates Z: 6 8.071 1.587 0.319 0.794 1.000 0.800 O 1.332 Z: 21 20.021 1.583 0.927 0.876 0.950 0.750 CB 1.122 21 residues pruned to eliminate duplicates Z: 6 5.422 1.568 0.666 0.605 0.800 0.800 N 1.050 6 residues pruned to eliminate duplicates Z: 17 18.626 1.689 0.605 0.938 1.000 0.875 CB 1.195 17 residues pruned to eliminate duplicates Z: 12 10.702 1.541 0.574 0.892 1.000 0.909 CB 0.955 6 residues pruned to eliminate duplicates Z: 18 25.684 1.616 1.091 0.901 1.000 0.588 CB 1.316 18 residues pruned to eliminate duplicates Z: 11 9.837 1.547 0.452 0.880 0.800 0.800 CB 1.255 11 residues pruned to eliminate duplicates Z: 46 20.719 1.636 0.772 0.535 0.822 0.489 CB 1.252 46 residues pruned to eliminate duplicates Z: 19 19.478 1.707 0.600 0.856 1.000 0.778 CB 1.239 19 residues pruned to eliminate duplicates Z: 10 4.380 1.536 0.473 0.392 0.778 0.444 CB 0.930 Z: 12 4.077 1.654 0.131 0.399 0.636 0.364 CB 1.149 Z: 13 5.615 1.614 0.356 0.317 0.917 0.667 CB 0.989 Z: 19 15.513 1.607 0.722 0.776 0.889 0.722 CB 1.165 19 residues pruned to eliminate duplicates Z: 15 9.586 1.618 0.716 0.566 0.929 0.571 CB 0.932 16 residues pruned to eliminate duplicates Z: 12 15.011 1.591 0.788 0.850 1.000 0.636 CB 1.179 12 residues pruned to eliminate duplicates Z: 13 9.099 1.563 0.483 0.719 1.000 0.667 CB 0.929 13 residues pruned to eliminate duplicates Z: 10 5.045 1.614 1.046 0.824 1.000 0.778 CB 0.385 Z: 8 5.047 1.603 0.542 0.389 0.714 0.429 CB 1.216 Z: 25 11.057 1.763 0.388 0.316 0.917 0.500 CB 1.233 44 residues pruned to eliminate duplicates Z: 14 14.862 1.695 0.668 0.890 0.923 0.769 CB 1.137 14 residues pruned to eliminate duplicates Z: 6 3.991 1.158 0.737 0.650 0.800 0.800 CA 0.964 Z: 9 6.311 1.709 0.299 0.354 0.875 0.500 CB 1.345 Z: 7 4.995 1.557 0.302 0.622 0.833 0.500 CA 1.076 7 residues pruned to eliminate duplicates Z: 18 18.898 1.648 0.711 0.886 0.941 0.647 CB 1.246 19 residues pruned to eliminate duplicates 6 0.929 1.304 0.297 0.296 0.600 0.400 CB 0.514 ? Z: 9 3.427 1.369 0.259 0.412 1.000 0.500 CB 0.770 9 residues pruned to eliminate duplicates Z: 10 11.290 1.747 0.999 0.693 1.000 0.667 CB 0.903 9 residues pruned to eliminate duplicates Z: 9 6.285 1.419 0.858 0.706 0.750 0.500 CB 0.932 9 residues pruned to eliminate duplicates Z: 12 7.314 1.759 0.668 0.327 0.818 0.545 CB 1.111 12 residues pruned to eliminate duplicates Z: 7 4.735 1.572 0.846 0.382 0.667 0.667 N 1.133 5 residues pruned to eliminate duplicates Z: 10 7.413 1.436 0.703 0.845 0.889 0.889 CB 0.845 Z: 12 5.582 1.588 0.440 0.433 0.818 0.727 CB 0.964 7 residues pruned to eliminate duplicates Z: 15 12.500 1.510 0.594 0.829 0.929 0.643 CB 1.125 15 residues pruned to eliminate duplicates Z: 6 2.885 1.470 0.283 0.373 0.800 0.400 CB 0.979 Z: 8 2.563 1.314 0.537 0.229 0.857 0.571 N 0.768 7 1.946 1.381 0.480 0.246 0.667 0.333 N 0.781 ? Z: 10 6.879 1.483 0.227 0.901 1.000 0.889 O 0.900 10 residues pruned to eliminate duplicates Z: 12 5.734 1.566 0.508 0.520 0.818 0.545 CB 0.877 10 residues pruned to eliminate duplicates Z: 6 2.507 1.227 0.067 0.492 1.000 0.800 CB 0.863 Z: 18 17.157 1.675 0.755 0.858 0.941 0.647 CB 1.108 18 residues pruned to eliminate duplicates Z: 19 18.209 1.674 0.482 0.915 1.000 0.778 CB 1.222 19 residues pruned to eliminate duplicates Z: 18 7.827 1.601 0.534 0.299 0.941 0.588 CB 1.028 13 residues pruned to eliminate duplicates Z: 7 3.228 1.161 1.011 0.359 0.833 0.667 N 0.789 Z: 17 15.535 1.688 0.426 0.919 1.000 0.875 CB 1.138 17 residues pruned to eliminate duplicates Z: 7 4.214 1.282 0.489 0.663 0.833 0.667 N 0.930 Z: 20 6.333 1.592 0.445 0.344 0.789 0.421 CB 0.948 14 residues pruned to eliminate duplicates Z: 16 8.149 1.759 0.478 0.361 0.800 0.467 CB 1.175 16 residues pruned to eliminate duplicates Z: 8 5.895 1.739 0.365 0.663 0.857 0.857 CB 0.942 Z: 6 4.355 1.479 0.494 0.487 0.800 0.600 CB 1.116 Z: 6 9.322 1.673 0.725 0.579 1.000 0.600 CB 1.338 6 1.555 1.291 -0.234 0.534 0.800 0.200 CB 0.850 ? Z: 6 2.936 1.516 0.429 0.296 0.600 0.400 N 1.270 Z: 6 8.405 1.545 0.594 0.772 1.000 0.800 CB 1.199 Z: 19 23.544 1.686 1.095 0.931 1.000 0.500 CB 1.098 19 residues pruned to eliminate duplicates Z: 12 14.972 1.607 0.651 0.865 1.000 0.818 CB 1.246 12 residues pruned to eliminate duplicates Z: 7 3.150 1.404 0.283 0.511 0.833 0.500 CB 0.847 Z: 6 5.920 1.459 0.607 0.690 1.000 0.800 CB 0.950 Z: 8 2.710 1.630 0.270 0.077 0.714 0.571 CB 1.200 3 residues pruned to eliminate duplicates Z: 8 4.233 1.286 0.777 0.337 0.857 0.714 CB 0.976 Z: 20 26.166 1.714 0.875 0.917 1.000 0.789 CB 1.319 22 residues pruned to eliminate duplicates Z: 9 3.089 1.276 0.628 0.468 0.750 0.375 N 0.723 Z: 6 2.373 1.353 0.289 0.729 0.600 0.400 CB 0.825 5 residues pruned to eliminate duplicates Z: 18 19.130 1.669 0.635 0.932 1.000 0.941 CB 1.187 18 residues pruned to eliminate duplicates Z: 16 15.677 1.579 0.528 0.887 1.000 0.733 CB 1.209 16 residues pruned to eliminate duplicates Z: 8 3.591 1.298 0.307 0.427 1.000 0.571 CB 0.863 Z: 6 2.793 1.589 0.655 0.668 0.800 0.600 CB 0.508 6 residues pruned to eliminate duplicates Z: 18 19.104 1.610 0.643 0.925 1.000 0.824 CB 1.230 18 residues pruned to eliminate duplicates Z: 16 7.241 1.561 0.395 0.509 0.867 0.533 CB 0.982 6 residues pruned to eliminate duplicates Z: 33 24.550 1.636 0.891 0.677 0.969 0.469 CB 1.230 33 residues pruned to eliminate duplicates 6 0.935 1.240 0.415 0.724 0.800 0.800 CB 0.243 ? Z: 7 2.383 1.237 0.679 0.248 0.667 0.500 O 0.940 6 residues pruned to eliminate duplicates Z: 15 6.441 1.681 0.067 0.391 0.929 0.500 CB 1.159 9 residues pruned to eliminate duplicates Z: 18 12.298 1.562 0.595 0.859 0.824 0.588 CB 1.070 18 residues pruned to eliminate duplicates 8 1.902 1.470 0.327 0.443 0.429 0.429 CB 0.912 ? Z: 8 2.328 1.324 0.376 0.304 0.714 0.429 CB 0.840 Z: 19 18.385 1.731 0.899 0.689 0.889 0.611 CB 1.247 19 residues pruned to eliminate duplicates Z: 7 3.350 1.409 0.594 0.328 0.833 0.167 CB 0.883 Z: 8 4.091 1.427 0.204 0.710 0.714 0.571 CB 1.042 Z: 7 7.700 1.572 0.742 0.831 1.000 0.667 CB 0.862 Z: 6 4.581 1.529 0.249 0.560 0.800 0.800 O 1.265 Z: 11 10.088 1.469 0.628 0.864 1.000 0.600 CB 0.978 10 residues pruned to eliminate duplicates Z: 16 16.780 1.702 0.892 0.682 0.867 0.600 CA 1.313 16 residues pruned to eliminate duplicates Z: 15 10.099 1.549 0.833 0.753 0.786 0.500 CB 0.965 15 residues pruned to eliminate duplicates Z: 21 23.000 1.595 1.150 0.881 0.950 0.600 CB 1.144 21 residues pruned to eliminate duplicates Z: 23 12.114 1.790 0.435 0.410 0.909 0.409 CB 1.215 38 residues pruned to eliminate duplicates 264 residues left after pruning, divided into chains as follows: A: 15 B: 33 C: 6 D: 6 E: 16 F: 18 G: 39 H: 31 I: 7 J: 6 K: 15 L: 26 M: 6 N: 20 O: 9 P: 11 CC for partial structure against native data = 32.24 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.406, Connect. = 0.682 for dens.mod. cycle 1 = 0.300, Contrast = 0.492, Connect. = 0.715 for dens.mod. cycle 2 = 0.300, Contrast = 0.578, Connect. = 0.746 for dens.mod. cycle 3 = 0.300, Contrast = 0.594, Connect. = 0.750 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.616, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.622, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.625, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.629, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.629, Connect. = 0.762 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1246 peaks > 0.5 sigma used to seed fragment search Space for about 465 unique residues taking solvent into account 295 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 27.941 1.910 0.715 0.889 0.950 0.850 CA 1.445 B: 11 19.470 1.828 0.623 0.870 1.000 0.900 CB 1.515 C: 21 30.235 1.885 0.769 0.893 0.950 0.800 CB 1.531 21 residues pruned to eliminate duplicates D: 22 28.788 1.854 0.844 0.834 0.952 0.619 CB 1.446 22 residues pruned to eliminate duplicates E: 21 28.716 1.906 0.655 0.879 0.950 0.900 CA 1.554 21 residues pruned to eliminate duplicates F: 21 29.933 1.894 0.830 0.860 0.950 0.700 CB 1.494 21 residues pruned to eliminate duplicates G: 15 9.365 1.630 0.661 0.494 0.786 0.429 CB 1.184 H: 20 34.450 1.871 1.063 0.892 0.947 0.579 CB 1.552 21 residues pruned to eliminate duplicates I: 19 31.859 1.959 0.673 0.931 1.000 0.944 CA 1.601 19 residues pruned to eliminate duplicates J: 22 27.912 1.910 0.583 0.892 1.000 0.952 CA 1.448 22 residues pruned to eliminate duplicates K: 23 36.035 1.912 0.928 0.884 1.000 0.818 CB 1.506 20 residues pruned to eliminate duplicates L: 20 37.506 1.941 0.940 0.922 1.000 0.895 CB 1.607 20 residues pruned to eliminate duplicates M: 20 22.759 1.782 0.614 0.902 1.000 0.789 CB 1.295 11 residues pruned to eliminate duplicates N: 15 8.081 1.755 0.523 0.520 0.786 0.429 CB 1.008 O: 9 9.355 1.786 0.921 0.516 0.750 0.375 CB 1.265 P: 21 26.398 1.906 0.673 0.857 0.850 0.850 CA 1.605 21 residues pruned to eliminate duplicates Q: 20 27.308 1.947 0.461 0.902 1.000 0.842 CA 1.572 20 residues pruned to eliminate duplicates R: 20 17.560 1.708 0.406 0.915 0.947 0.789 CB 1.252 S: 12 6.843 1.664 0.619 0.376 0.818 0.273 CB 1.068 T: 12 16.324 1.824 0.276 0.904 1.000 0.909 CB 1.506 12 residues pruned to eliminate duplicates U: 29 19.134 1.746 0.631 0.636 0.929 0.571 CB 1.204 29 residues pruned to eliminate duplicates V: 7 3.944 1.792 0.311 0.249 0.833 0.333 CB 1.097 W: 20 17.834 1.677 0.453 0.895 0.947 0.842 CB 1.271 24 residues pruned to eliminate duplicates X: 33 28.868 1.876 0.803 0.672 0.906 0.719 CB 1.420 34 residues pruned to eliminate duplicates Y: 9 7.953 1.748 0.802 0.455 0.750 0.500 CB 1.247 Z: 13 14.956 1.761 0.349 0.908 1.000 0.833 CB 1.291 13 residues pruned to eliminate duplicates Z: 23 33.167 1.905 0.916 0.852 0.955 0.727 CB 1.501 23 residues pruned to eliminate duplicates Z: 12 16.741 1.798 0.404 0.900 1.000 0.909 CB 1.427 12 residues pruned to eliminate duplicates Z: 6 11.071 1.712 0.519 0.849 1.000 0.400 CB 1.411 Z: 17 19.262 1.661 0.779 0.844 1.000 0.812 CB 1.212 Z: 20 26.471 1.916 0.586 0.926 0.947 0.895 CB 1.478 20 residues pruned to eliminate duplicates Z: 19 17.372 1.726 0.559 0.859 0.944 0.611 CB 1.186 19 residues pruned to eliminate duplicates Z: 12 8.384 1.491 0.948 0.817 0.909 0.727 CB 0.727 Z: 9 3.558 1.808 0.298 0.203 0.875 0.250 CB 0.872 Z: 18 17.166 1.764 0.338 0.900 0.941 0.882 CB 1.340 18 residues pruned to eliminate duplicates Z: 13 13.275 1.678 0.540 0.894 1.000 0.833 CB 1.064 13 residues pruned to eliminate duplicates Z: 10 11.181 1.768 0.677 0.517 0.889 0.444 CB 1.391 10 residues pruned to eliminate duplicates Z: 22 22.249 1.891 0.363 0.882 0.952 0.857 CA 1.431 22 residues pruned to eliminate duplicates Z: 20 27.492 1.819 0.780 0.910 1.000 0.842 CB 1.382 20 residues pruned to eliminate duplicates Z: 19 33.386 1.894 0.847 0.912 1.000 0.778 CA 1.593 19 residues pruned to eliminate duplicates Z: 7 6.607 1.618 0.480 0.396 1.000 0.833 CB 1.256 7 residues pruned to eliminate duplicates Z: 19 18.176 1.618 0.556 0.903 1.000 0.833 CB 1.213 Z: 10 8.486 1.631 0.717 0.554 0.889 0.556 CB 1.078 Z: 11 17.797 1.720 1.081 0.849 1.000 0.700 CB 1.165 11 residues pruned to eliminate duplicates Z: 17 19.026 1.775 0.491 0.875 1.000 0.812 CB 1.308 17 residues pruned to eliminate duplicates Z: 13 15.614 1.786 0.755 0.755 0.917 0.583 CB 1.250 12 residues pruned to eliminate duplicates Z: 8 7.650 1.747 0.435 0.885 1.000 1.000 CB 0.833 7 residues pruned to eliminate duplicates Z: 18 8.108 1.693 0.400 0.551 0.882 0.412 CB 0.895 18 residues pruned to eliminate duplicates Z: 21 19.895 1.661 0.486 0.945 1.000 0.950 CB 1.247 17 residues pruned to eliminate duplicates Z: 22 33.486 1.890 0.928 0.883 0.952 0.905 CB 1.522 22 residues pruned to eliminate duplicates Z: 17 6.351 1.776 0.484 0.355 0.750 0.438 CB 0.939 18 residues pruned to eliminate duplicates Z: 12 7.690 1.673 0.611 0.533 0.636 0.455 N 1.309 12 residues pruned to eliminate duplicates Z: 13 19.108 1.711 0.717 0.829 1.000 0.917 N 1.413 13 residues pruned to eliminate duplicates Z: 13 18.428 1.798 0.630 0.899 1.000 0.833 CB 1.297 13 residues pruned to eliminate duplicates Z: 14 3.846 1.704 0.190 0.816 0.923 0.846 CB 0.433 Z: 11 13.144 1.765 0.300 0.824 1.000 0.800 CB 1.368 11 residues pruned to eliminate duplicates Z: 19 25.752 1.937 0.468 0.936 1.000 0.944 CA 1.487 19 residues pruned to eliminate duplicates Z: 17 10.102 1.710 0.517 0.645 0.938 0.562 CB 0.907 8 residues pruned to eliminate duplicates Z: 33 28.395 1.850 0.754 0.679 0.906 0.688 CB 1.447 35 residues pruned to eliminate duplicates Z: 12 12.119 1.566 0.553 0.858 0.909 0.727 O 1.218 12 residues pruned to eliminate duplicates Z: 23 23.728 1.848 0.389 0.875 1.000 0.864 CB 1.433 23 residues pruned to eliminate duplicates Z: 11 5.468 1.637 0.827 0.305 0.600 0.300 CB 1.197 Z: 10 7.940 1.644 0.312 0.437 1.000 0.778 CB 1.310 Z: 19 15.568 1.693 0.570 0.902 1.000 0.778 CB 0.984 19 residues pruned to eliminate duplicates Z: 15 14.758 1.666 0.715 0.895 0.929 0.714 CB 1.066 15 residues pruned to eliminate duplicates Z: 8 5.858 1.507 0.347 0.430 1.000 0.857 CA 1.173 8 residues pruned to eliminate duplicates Z: 17 16.765 1.637 0.491 0.931 0.938 0.875 CB 1.280 17 residues pruned to eliminate duplicates Z: 14 4.949 1.617 0.417 0.322 0.846 0.538 CB 0.861 9 residues pruned to eliminate duplicates Z: 11 11.764 1.726 0.449 0.848 0.800 0.600 CB 1.380 11 residues pruned to eliminate duplicates Z: 19 14.021 1.822 0.682 0.622 0.889 0.556 CB 1.081 17 residues pruned to eliminate duplicates Z: 19 12.163 1.780 0.467 0.606 0.889 0.722 CB 1.117 19 residues pruned to eliminate duplicates Z: 10 12.202 1.769 0.943 0.632 0.889 0.556 CB 1.176 14 residues pruned to eliminate duplicates Z: 17 6.201 1.638 0.665 0.329 0.688 0.312 CB 0.998 10 residues pruned to eliminate duplicates Z: 7 6.069 1.613 0.370 0.854 1.000 0.833 CB 0.828 Z: 13 9.624 1.530 0.510 0.862 1.000 0.583 CB 0.883 13 residues pruned to eliminate duplicates Z: 18 12.669 1.759 0.461 0.691 0.882 0.765 CB 1.138 18 residues pruned to eliminate duplicates Z: 6 3.578 1.324 0.534 0.652 0.800 0.600 C 0.854 Z: 20 19.274 1.683 0.623 0.903 1.000 0.789 CB 1.154 20 residues pruned to eliminate duplicates Z: 6 3.921 1.735 0.516 0.718 1.000 0.800 CB 0.547 6 residues pruned to eliminate duplicates Z: 18 11.741 1.712 0.620 0.873 0.765 0.588 CB 0.978 18 residues pruned to eliminate duplicates Z: 18 8.299 1.624 0.416 0.445 0.824 0.412 CB 1.124 16 residues pruned to eliminate duplicates Z: 6 4.846 1.342 0.408 0.821 1.000 0.800 CB 0.868 Z: 14 5.886 1.656 0.442 0.485 0.615 0.462 CB 1.128 14 residues pruned to eliminate duplicates Z: 15 12.398 1.603 0.305 0.910 1.000 0.929 CB 1.123 15 residues pruned to eliminate duplicates Z: 18 16.643 1.600 0.377 0.883 1.000 0.706 CB 1.325 18 residues pruned to eliminate duplicates Z: 28 10.274 1.591 0.660 0.430 0.778 0.481 CB 1.035 17 residues pruned to eliminate duplicates Z: 15 12.186 1.632 0.606 0.880 1.000 0.357 CB 0.900 15 residues pruned to eliminate duplicates Z: 15 7.317 1.795 0.563 0.323 0.786 0.429 CB 1.078 Z: 6 3.887 1.383 0.200 0.732 1.000 0.600 O 0.850 Z: 19 18.653 1.608 0.674 0.875 0.944 0.556 CB 1.258 19 residues pruned to eliminate duplicates Z: 12 16.561 1.809 0.486 0.848 0.909 0.727 N 1.516 12 residues pruned to eliminate duplicates Z: 31 26.480 1.822 0.809 0.635 0.933 0.567 CB 1.385 31 residues pruned to eliminate duplicates Z: 13 15.902 1.718 0.505 0.793 0.917 0.833 CB 1.498 13 residues pruned to eliminate duplicates Z: 27 16.246 1.709 0.597 0.678 0.846 0.615 CB 1.171 27 residues pruned to eliminate duplicates Z: 26 16.702 1.692 0.752 0.658 0.920 0.520 CB 1.058 23 residues pruned to eliminate duplicates Z: 14 14.852 1.652 0.627 0.699 1.000 0.308 CB 1.279 14 residues pruned to eliminate duplicates Z: 21 23.902 1.735 0.696 0.894 1.000 0.850 CB 1.303 21 residues pruned to eliminate duplicates Z: 7 6.674 1.719 0.213 0.549 1.000 0.500 CB 1.246 Z: 22 22.230 1.668 0.728 0.858 1.000 0.810 CB 1.239 22 residues pruned to eliminate duplicates Z: 23 13.616 1.742 0.629 0.601 1.000 0.682 CB 0.929 23 residues pruned to eliminate duplicates Z: 33 20.846 1.831 0.563 0.612 0.906 0.688 CB 1.277 33 residues pruned to eliminate duplicates Z: 9 6.570 1.417 0.778 0.730 0.875 0.625 CB 0.857 Z: 6 6.527 1.659 0.526 0.593 0.800 0.600 O 1.319 6 residues pruned to eliminate duplicates Z: 12 12.012 1.629 0.722 0.884 0.909 0.909 CB 1.025 11 residues pruned to eliminate duplicates 6 1.951 1.578 0.400 0.430 0.400 0.400 N 1.062 ? Z: 18 13.439 1.780 0.381 0.698 0.882 0.706 CB 1.255 18 residues pruned to eliminate duplicates Z: 9 5.261 1.617 0.070 0.806 1.000 0.625 CB 0.823 9 residues pruned to eliminate duplicates Z: 7 7.378 1.510 0.516 0.833 1.000 0.667 CA 0.987 7 residues pruned to eliminate duplicates Z: 15 12.623 1.656 0.387 0.801 0.929 0.643 CB 1.215 15 residues pruned to eliminate duplicates Z: 10 6.840 1.600 0.334 0.685 0.889 0.889 CB 1.014 10 residues pruned to eliminate duplicates Z: 10 5.055 1.555 0.798 0.876 1.000 0.778 CB 0.438 7 1.858 1.352 0.152 0.364 0.667 0.500 N 0.845 ? Z: 7 5.953 1.564 0.261 0.419 1.000 0.500 CA 1.342 Z: 10 3.826 1.480 0.912 0.855 0.778 0.333 CB 0.428 10 residues pruned to eliminate duplicates Z: 8 8.805 1.746 0.341 0.531 1.000 0.714 CA 1.378 Z: 7 2.926 1.273 0.096 0.343 1.000 0.667 C 1.016 Z: 11 3.938 1.525 0.681 0.288 0.700 0.400 CB 0.881 9 residues pruned to eliminate duplicates Z: 7 3.636 1.283 0.428 0.705 0.833 0.333 CB 0.806 Z: 15 14.240 1.644 0.697 0.660 0.929 0.571 CB 1.266 15 residues pruned to eliminate duplicates Z: 11 5.287 1.617 0.551 0.365 0.800 0.600 CB 0.964 10 residues pruned to eliminate duplicates Z: 10 5.368 1.519 0.436 0.304 0.889 0.444 CB 1.148 9 residues pruned to eliminate duplicates Z: 13 12.392 1.737 0.912 0.894 0.917 0.583 CB 0.843 14 residues pruned to eliminate duplicates Z: 6 7.807 1.617 0.535 0.640 1.000 0.800 CB 1.234 6 residues pruned to eliminate duplicates Z: 6 2.501 1.475 0.116 0.239 0.800 0.600 N 1.150 Z: 11 9.300 1.564 1.016 0.823 1.000 0.800 CB 0.705 11 residues pruned to eliminate duplicates Z: 11 12.870 1.843 0.656 0.685 0.900 0.800 CB 1.251 13 residues pruned to eliminate duplicates Z: 16 16.145 1.609 0.553 0.892 1.000 0.600 CB 1.198 16 residues pruned to eliminate duplicates Z: 21 13.224 1.638 0.630 0.538 0.850 0.650 CB 1.255 16 residues pruned to eliminate duplicates Z: 7 2.925 1.369 0.285 0.391 0.833 0.500 CB 0.914 Z: 21 20.787 1.648 0.942 0.837 0.950 0.600 CB 1.144 21 residues pruned to eliminate duplicates Z: 20 23.957 1.740 0.677 0.910 1.000 0.895 CB 1.336 27 residues pruned to eliminate duplicates Z: 7 3.554 1.463 0.377 0.482 0.833 0.500 CB 0.880 Z: 13 8.731 1.653 0.423 0.504 0.833 0.500 CB 1.281 13 residues pruned to eliminate duplicates Z: 20 26.203 1.855 1.039 0.899 0.895 0.632 CB 1.269 20 residues pruned to eliminate duplicates Z: 10 14.471 1.717 0.457 0.803 1.000 0.778 CB 1.479 10 residues pruned to eliminate duplicates Z: 14 12.043 1.687 0.295 0.835 0.923 0.769 CB 1.240 14 residues pruned to eliminate duplicates Z: 11 10.658 1.721 0.400 0.698 1.000 0.800 CB 1.168 11 residues pruned to eliminate duplicates Z: 8 8.295 1.676 0.545 0.470 1.000 0.714 CB 1.248 8 residues pruned to eliminate duplicates Z: 17 15.373 1.706 0.553 0.900 0.938 0.500 CB 1.106 17 residues pruned to eliminate duplicates Z: 8 7.353 1.507 0.695 0.728 0.857 0.714 CB 1.034 8 residues pruned to eliminate duplicates Z: 25 11.495 1.670 0.602 0.493 0.875 0.458 CB 1.009 25 residues pruned to eliminate duplicates Z: 6 2.775 1.732 -0.039 0.418 0.800 0.400 CB 1.015 Z: 8 2.448 1.435 0.815 0.071 0.571 0.286 O 1.088 8 residues pruned to eliminate duplicates Z: 14 8.450 1.524 0.556 0.376 1.000 0.385 CB 1.128 12 residues pruned to eliminate duplicates 6 1.308 1.478 0.758 0.300 0.400 0.400 CB 0.703 ? Z: 22 15.803 1.708 0.750 0.503 0.905 0.571 CB 1.271 22 residues pruned to eliminate duplicates Z: 9 11.851 1.786 0.888 0.909 1.000 1.000 CB 0.882 9 residues pruned to eliminate duplicates Z: 10 4.492 1.653 0.140 0.380 1.000 0.778 CB 0.903 8 residues pruned to eliminate duplicates Z: 9 10.064 1.745 0.564 0.564 0.875 0.750 CB 1.401 9 residues pruned to eliminate duplicates Z: 17 8.619 1.770 0.514 0.380 0.875 0.438 CB 1.044 14 residues pruned to eliminate duplicates Z: 6 5.434 1.511 0.991 0.298 1.000 0.600 O 1.013 Z: 6 3.019 1.376 0.046 0.580 0.800 0.400 N 1.086 Z: 6 2.161 1.409 0.376 0.560 0.800 0.400 N 0.588 Z: 10 5.898 1.459 0.596 0.618 0.778 0.778 N 0.971 Z: 7 5.953 1.409 0.658 0.387 1.000 0.500 N 1.172 Z: 9 9.201 1.594 0.872 0.439 0.875 0.625 CB 1.327 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 8.972 1.711 0.814 0.437 1.000 0.444 CB 1.028 13 residues pruned to eliminate duplicates Z: 8 7.790 1.859 0.820 0.253 1.000 0.571 CB 1.157 8 residues pruned to eliminate duplicates Z: 11 6.113 1.959 0.492 0.184 0.800 0.500 CB 1.209 11 residues pruned to eliminate duplicates Z: 18 7.123 1.772 0.573 0.208 0.706 0.294 CB 1.239 15 residues pruned to eliminate duplicates 6 1.569 1.727 -0.149 0.495 0.600 0.400 CB 0.800 ? Z: 6 10.067 2.074 0.774 0.287 1.000 0.200 CB 1.555 11 residues pruned to eliminate duplicates Z: 8 10.770 1.712 0.978 0.480 1.000 0.429 CB 1.226 8 residues pruned to eliminate duplicates Z: 6 8.170 1.733 0.996 0.384 0.800 0.800 CB 1.494 5 residues pruned to eliminate duplicates Z: 7 5.852 1.655 1.039 0.353 0.667 0.500 N 1.245 7 residues pruned to eliminate duplicates Z: 8 5.548 1.986 1.035 0.189 0.714 0.286 CB 1.054 8 residues pruned to eliminate duplicates Z: 9 4.919 1.748 0.794 0.163 0.750 0.375 CB 1.115 9 residues pruned to eliminate duplicates Z: 17 12.173 1.601 0.745 0.569 0.750 0.562 CB 1.358 17 residues pruned to eliminate duplicates Z: 14 11.728 1.694 0.578 0.601 0.923 0.538 CB 1.197 14 residues pruned to eliminate duplicates Z: 22 24.382 1.913 0.470 0.765 1.000 0.857 CA 1.496 22 residues pruned to eliminate duplicates Z: 12 11.648 1.757 0.356 0.633 0.909 0.455 CB 1.431 12 residues pruned to eliminate duplicates Z: 24 22.569 1.877 0.624 0.700 0.913 0.652 CB 1.409 24 residues pruned to eliminate duplicates Z: 27 24.786 1.806 0.823 0.676 0.962 0.654 CB 1.305 27 residues pruned to eliminate duplicates Z: 23 25.520 1.844 0.761 0.746 0.909 0.682 CA 1.479 23 residues pruned to eliminate duplicates Z: 20 30.571 1.947 0.805 0.855 0.947 0.684 CB 1.554 20 residues pruned to eliminate duplicates Z: 21 33.658 1.945 0.886 0.808 1.000 0.550 CB 1.569 21 residues pruned to eliminate duplicates Z: 28 25.825 1.794 0.798 0.632 0.963 0.556 CB 1.414 28 residues pruned to eliminate duplicates Z: 22 29.278 1.923 0.808 0.755 0.952 0.619 CB 1.537 22 residues pruned to eliminate duplicates Z: 23 26.959 1.887 0.756 0.747 1.000 0.773 CB 1.391 23 residues pruned to eliminate duplicates Z: 25 25.709 1.796 0.913 0.714 1.000 0.375 CB 1.258 25 residues pruned to eliminate duplicates Z: 22 28.784 1.901 0.920 0.741 0.952 0.619 CB 1.456 22 residues pruned to eliminate duplicates Z: 36 29.693 1.794 0.822 0.634 0.943 0.514 CB 1.436 50 residues pruned to eliminate duplicates Z: 20 36.326 1.876 1.090 0.891 1.000 0.526 CB 1.528 20 residues pruned to eliminate duplicates Z: 22 32.543 1.885 0.868 0.856 1.000 0.571 CB 1.487 22 residues pruned to eliminate duplicates Z: 22 29.069 1.876 0.914 0.825 0.952 0.524 CB 1.400 22 residues pruned to eliminate duplicates Z: 33 25.817 1.849 0.674 0.660 0.906 0.531 CB 1.402 33 residues pruned to eliminate duplicates Z: 30 21.566 1.795 0.686 0.596 0.897 0.655 CB 1.346 30 residues pruned to eliminate duplicates Z: 39 22.512 1.792 0.616 0.562 0.868 0.579 CB 1.368 39 residues pruned to eliminate duplicates Z: 30 28.109 1.894 0.810 0.693 0.897 0.517 CB 1.425 30 residues pruned to eliminate duplicates Z: 29 27.172 1.849 0.677 0.702 0.929 0.643 CB 1.483 29 residues pruned to eliminate duplicates Z: 33 29.269 1.852 0.837 0.654 0.906 0.594 CB 1.454 33 residues pruned to eliminate duplicates Z: 37 24.906 1.821 0.808 0.608 0.889 0.611 CB 1.280 37 residues pruned to eliminate duplicates Z: 31 27.187 1.840 0.704 0.667 0.933 0.700 CB 1.453 31 residues pruned to eliminate duplicates Z: 36 25.763 1.792 0.722 0.665 0.943 0.629 CB 1.285 36 residues pruned to eliminate duplicates Z: 14 5.663 1.620 0.558 0.283 0.769 0.538 CB 1.033 14 residues pruned to eliminate duplicates Z: 11 7.265 1.643 0.534 0.492 0.900 0.600 CB 1.021 Z: 6 2.182 1.324 0.968 0.255 0.600 0.200 N 0.828 6 residues pruned to eliminate duplicates Z: 8 7.210 1.629 0.993 0.484 0.714 0.571 CB 1.195 8 residues pruned to eliminate duplicates Z: 7 10.303 1.674 0.872 0.756 0.833 0.833 N 1.283 7 residues pruned to eliminate duplicates Z: 9 11.205 1.827 0.835 0.475 1.000 0.500 CB 1.211 9 residues pruned to eliminate duplicates Z: 10 5.582 1.605 0.596 0.402 0.667 0.556 CB 1.207 10 residues pruned to eliminate duplicates Z: 11 7.126 1.738 0.886 0.419 0.700 0.500 CB 1.069 11 residues pruned to eliminate duplicates Z: 13 5.632 1.660 0.724 0.355 0.750 0.500 CB 0.885 13 residues pruned to eliminate duplicates Z: 11 8.124 1.607 0.968 0.653 0.900 0.600 CB 0.783 11 residues pruned to eliminate duplicates Z: 8 7.726 1.800 0.668 0.787 1.000 0.429 CB 0.756 8 residues pruned to eliminate duplicates Z: 8 4.660 1.761 0.355 0.601 0.857 0.571 CB 0.783 8 residues pruned to eliminate duplicates Z: 20 9.095 1.739 0.342 0.492 0.789 0.526 CB 1.141 20 residues pruned to eliminate duplicates Z: 9 7.902 1.453 0.573 0.660 0.875 0.375 CB 1.205 9 residues pruned to eliminate duplicates Z: 17 9.576 1.744 0.815 0.497 0.812 0.375 CB 0.934 17 residues pruned to eliminate duplicates Z: 16 9.151 1.735 0.563 0.441 0.867 0.400 CB 1.068 16 residues pruned to eliminate duplicates Z: 17 10.843 1.741 0.629 0.539 0.875 0.500 CB 1.051 17 residues pruned to eliminate duplicates Z: 11 9.800 1.697 0.891 0.505 0.900 0.600 CB 1.068 11 residues pruned to eliminate duplicates Z: 19 9.501 1.676 0.510 0.470 0.944 0.611 CB 0.966 19 residues pruned to eliminate duplicates Z: 27 15.450 1.614 0.778 0.477 0.923 0.500 CB 1.171 38 residues pruned to eliminate duplicates Z: 16 18.020 1.752 0.472 0.908 0.933 0.867 CB 1.373 16 residues pruned to eliminate duplicates Z: 18 16.472 1.685 0.605 0.712 0.941 0.765 CB 1.295 18 residues pruned to eliminate duplicates Z: 16 14.430 1.717 0.664 0.552 1.000 0.800 CB 1.239 16 residues pruned to eliminate duplicates Z: 33 16.221 1.666 0.609 0.525 0.875 0.562 CB 1.193 33 residues pruned to eliminate duplicates Z: 20 17.631 1.666 0.680 0.667 0.947 0.421 N 1.308 20 residues pruned to eliminate duplicates Z: 20 15.318 1.675 0.505 0.625 0.947 0.632 CB 1.308 20 residues pruned to eliminate duplicates Z: 20 13.254 1.635 0.717 0.619 0.842 0.632 N 1.149 20 residues pruned to eliminate duplicates Z: 22 16.625 1.668 0.624 0.703 1.000 0.762 CB 1.113 22 residues pruned to eliminate duplicates Z: 16 15.270 1.731 0.649 0.727 0.933 0.600 CB 1.207 16 residues pruned to eliminate duplicates Z: 21 14.167 1.646 0.726 0.602 0.950 0.600 CB 1.065 21 residues pruned to eliminate duplicates Z: 20 17.480 1.681 0.764 0.730 0.895 0.526 N 1.230 20 residues pruned to eliminate duplicates Z: 35 16.056 1.623 0.574 0.597 0.941 0.647 CB 1.045 35 residues pruned to eliminate duplicates Z: 23 16.499 1.640 0.655 0.748 0.909 0.636 CB 1.142 23 residues pruned to eliminate duplicates Z: 21 17.138 1.659 0.647 0.726 1.000 0.400 CB 1.144 21 residues pruned to eliminate duplicates Z: 27 13.435 1.623 0.572 0.636 0.885 0.500 CB 1.027 27 residues pruned to eliminate duplicates Z: 8 5.700 1.737 0.455 0.443 0.714 0.429 CB 1.266 7 residues pruned to eliminate duplicates Z: 6 4.483 1.663 0.368 0.714 0.600 0.400 CA 1.210 6 residues pruned to eliminate duplicates Z: 9 5.656 1.811 0.510 0.270 0.750 0.125 CB 1.267 9 residues pruned to eliminate duplicates Z: 28 20.994 1.796 0.733 0.659 0.889 0.630 CB 1.260 27 residues pruned to eliminate duplicates Z: 25 19.652 1.703 0.526 0.804 1.000 0.667 CB 1.184 25 residues pruned to eliminate duplicates Z: 29 22.983 1.795 0.730 0.671 0.964 0.679 CB 1.239 31 residues pruned to eliminate duplicates Z: 21 20.398 1.651 0.633 0.850 1.000 0.650 CB 1.253 21 residues pruned to eliminate duplicates Z: 26 18.567 1.735 0.572 0.680 1.000 0.640 CB 1.154 26 residues pruned to eliminate duplicates Z: 22 13.114 1.832 0.529 0.575 0.857 0.524 CB 1.109 29 residues pruned to eliminate duplicates Z: 21 16.705 1.758 0.798 0.590 0.900 0.700 CB 1.204 21 residues pruned to eliminate duplicates Z: 22 22.157 1.807 0.679 0.778 1.000 0.810 CB 1.247 22 residues pruned to eliminate duplicates Z: 16 14.050 1.843 0.878 0.607 0.933 0.667 CB 1.015 16 residues pruned to eliminate duplicates Z: 26 22.847 1.791 0.652 0.771 1.000 0.880 CB 1.215 26 residues pruned to eliminate duplicates Z: 24 21.983 1.742 0.883 0.665 0.913 0.783 CB 1.314 28 residues pruned to eliminate duplicates Z: 20 25.458 1.759 0.790 0.926 1.000 0.947 CB 1.300 20 residues pruned to eliminate duplicates Z: 24 23.513 1.829 0.646 0.762 1.000 0.913 CB 1.290 24 residues pruned to eliminate duplicates Z: 29 20.810 1.754 0.715 0.655 0.964 0.714 CB 1.174 29 residues pruned to eliminate duplicates Z: 19 18.852 1.790 0.711 0.728 0.944 0.889 CB 1.251 19 residues pruned to eliminate duplicates Z: 27 21.150 1.804 0.669 0.740 1.000 0.846 CB 1.111 27 residues pruned to eliminate duplicates Z: 28 23.986 1.827 0.663 0.717 1.000 0.778 CB 1.249 28 residues pruned to eliminate duplicates Z: 30 17.378 1.786 0.520 0.697 0.931 0.586 CB 1.066 30 residues pruned to eliminate duplicates Z: 24 23.067 1.814 0.778 0.757 0.957 0.826 CB 1.240 24 residues pruned to eliminate duplicates Z: 11 5.779 1.604 0.166 0.574 0.900 0.800 CB 1.011 11 residues pruned to eliminate duplicates Z: 13 3.915 1.660 0.386 0.274 0.583 0.333 CB 1.089 13 residues pruned to eliminate duplicates Z: 27 17.121 1.780 0.602 0.564 0.885 0.654 CB 1.251 27 residues pruned to eliminate duplicates Z: 9 2.735 1.667 -0.009 0.392 0.875 0.500 CB 0.751 9 residues pruned to eliminate duplicates Z: 18 13.814 1.672 0.967 0.679 0.882 0.471 CB 0.979 18 residues pruned to eliminate duplicates Z: 33 17.644 1.759 0.949 0.464 0.844 0.656 CB 1.119 33 residues pruned to eliminate duplicates Z: 6 2.341 1.670 1.274 0.288 0.600 0.400 CB 0.583 6 residues pruned to eliminate duplicates Z: 9 7.036 1.738 0.758 0.343 0.750 0.500 N 1.287 9 residues pruned to eliminate duplicates Z: 18 7.817 1.712 0.232 0.495 0.824 0.412 CB 1.097 17 residues pruned to eliminate duplicates Z: 21 13.919 1.686 0.368 0.772 0.900 0.600 CB 1.179 21 residues pruned to eliminate duplicates Z: 20 13.672 1.766 0.423 0.702 0.895 0.737 CB 1.161 20 residues pruned to eliminate duplicates Z: 12 14.439 1.718 0.361 0.861 1.000 0.636 CB 1.368 12 residues pruned to eliminate duplicates Z: 17 10.361 1.723 0.248 0.621 0.875 0.625 CB 1.228 17 residues pruned to eliminate duplicates Z: 16 12.950 1.743 0.356 0.696 1.000 0.733 CB 1.182 17 residues pruned to eliminate duplicates Z: 11 11.830 1.854 0.116 0.921 1.000 1.000 CB 1.273 11 residues pruned to eliminate duplicates Z: 17 13.499 1.692 0.448 0.760 1.000 0.688 CB 1.093 17 residues pruned to eliminate duplicates Z: 14 16.078 1.632 0.401 0.906 1.000 0.692 CB 1.387 14 residues pruned to eliminate duplicates Z: 24 15.384 1.766 0.354 0.752 0.913 0.783 CB 1.174 23 residues pruned to eliminate duplicates Z: 13 14.681 1.754 0.587 0.889 1.000 0.917 CB 1.096 13 residues pruned to eliminate duplicates Z: 33 20.324 1.754 0.558 0.630 0.969 0.750 CB 1.202 29 residues pruned to eliminate duplicates Z: 18 16.410 1.749 0.479 0.917 1.000 0.824 CB 1.085 18 residues pruned to eliminate duplicates Z: 27 12.643 1.707 0.457 0.633 0.846 0.615 CB 1.040 27 residues pruned to eliminate duplicates Z: 23 16.898 1.709 0.676 0.766 0.955 0.773 CB 1.041 24 residues pruned to eliminate duplicates Z: 20 15.722 1.676 0.395 0.880 1.000 0.632 CB 1.118 20 residues pruned to eliminate duplicates Z: 22 15.123 1.747 0.339 0.797 0.905 0.762 CB 1.203 22 residues pruned to eliminate duplicates Z: 23 11.694 1.642 0.508 0.577 0.864 0.545 CB 1.083 23 residues pruned to eliminate duplicates Z: 12 15.354 1.783 0.845 0.658 1.000 0.727 CB 1.215 12 residues pruned to eliminate duplicates Z: 43 20.708 1.747 0.658 0.602 0.881 0.452 CB 1.137 41 residues pruned to eliminate duplicates Z: 23 16.133 1.643 0.708 0.775 0.955 0.636 CB 1.006 23 residues pruned to eliminate duplicates Z: 28 16.514 1.764 0.602 0.611 0.852 0.593 CB 1.188 28 residues pruned to eliminate duplicates Z: 10 7.968 1.734 0.845 0.477 0.667 0.444 N 1.275 10 residues pruned to eliminate duplicates Z: 13 9.436 1.708 0.670 0.526 0.667 0.417 N 1.397 13 residues pruned to eliminate duplicates Z: 30 18.115 1.799 0.601 0.708 0.897 0.690 CB 1.078 30 residues pruned to eliminate duplicates Z: 12 11.584 1.751 0.695 0.488 0.818 0.545 N 1.456 14 residues pruned to eliminate duplicates Z: 6 3.719 1.715 0.250 0.476 1.000 1.000 CB 0.795 5 residues pruned to eliminate duplicates 6 1.408 1.394 0.391 0.284 0.800 0.400 CB 0.518 ? Z: 13 12.667 1.633 0.662 0.709 1.000 0.750 CB 1.115 14 residues pruned to eliminate duplicates Z: 13 13.195 1.647 0.545 0.769 1.000 0.833 CB 1.180 13 residues pruned to eliminate duplicates Z: 13 10.078 1.695 0.751 0.645 0.917 0.667 CB 0.934 13 residues pruned to eliminate duplicates Z: 12 11.875 1.658 0.764 0.595 1.000 0.455 CB 1.118 12 residues pruned to eliminate duplicates Z: 29 10.832 1.737 0.466 0.361 0.929 0.464 CB 1.005 18 residues pruned to eliminate duplicates Z: 10 9.916 1.657 0.873 0.876 1.000 0.889 CB 0.774 9 residues pruned to eliminate duplicates Z: 11 11.971 1.666 0.813 0.880 1.000 0.700 CB 0.908 11 residues pruned to eliminate duplicates Z: 13 9.850 1.565 0.738 0.885 0.917 0.750 CB 0.823 13 residues pruned to eliminate duplicates Z: 15 15.691 1.724 0.758 0.658 0.929 0.643 CB 1.287 15 residues pruned to eliminate duplicates Z: 15 15.862 1.735 0.809 0.694 0.929 0.786 CB 1.218 15 residues pruned to eliminate duplicates Z: 16 12.879 1.651 0.882 0.700 0.933 0.733 CB 0.956 16 residues pruned to eliminate duplicates Z: 11 3.317 1.770 0.137 0.050 0.900 0.500 CB 1.054 11 residues pruned to eliminate duplicates Z: 16 15.162 1.761 0.370 0.716 0.933 0.733 CB 1.430 16 residues pruned to eliminate duplicates Z: 32 21.613 1.807 0.547 0.563 0.968 0.516 CB 1.350 33 residues pruned to eliminate duplicates Z: 10 19.728 1.906 0.583 0.838 1.000 0.667 N 1.629 10 residues pruned to eliminate duplicates Z: 33 17.287 1.758 0.461 0.561 0.938 0.531 CB 1.196 33 residues pruned to eliminate duplicates Z: 16 16.258 1.733 0.756 0.654 0.867 0.667 CB 1.379 16 residues pruned to eliminate duplicates Z: 14 19.165 1.852 0.658 0.756 1.000 0.769 CB 1.378 14 residues pruned to eliminate duplicates Z: 23 16.361 1.763 0.533 0.563 0.909 0.727 CB 1.336 23 residues pruned to eliminate duplicates Z: 11 19.130 1.856 0.824 0.872 0.900 0.900 CB 1.447 11 residues pruned to eliminate duplicates Z: 32 21.417 1.836 0.609 0.688 0.935 0.710 CB 1.171 32 residues pruned to eliminate duplicates Z: 24 20.604 1.771 0.834 0.699 0.913 0.565 CB 1.208 24 residues pruned to eliminate duplicates Z: 23 21.206 1.781 0.740 0.770 1.000 0.682 CB 1.149 23 residues pruned to eliminate duplicates Z: 24 21.776 1.758 0.717 0.721 1.000 0.565 CB 1.232 24 residues pruned to eliminate duplicates Z: 9 8.903 1.745 0.855 0.688 1.000 0.625 CB 0.819 9 residues pruned to eliminate duplicates Z: 34 21.645 1.722 0.669 0.648 0.939 0.636 CB 1.216 34 residues pruned to eliminate duplicates Z: 21 25.609 1.834 0.908 0.822 0.950 0.750 CB 1.303 21 residues pruned to eliminate duplicates Z: 38 16.225 1.724 0.668 0.430 0.865 0.541 CB 1.154 33 residues pruned to eliminate duplicates Z: 19 28.452 1.841 0.869 0.922 1.000 0.722 CB 1.370 19 residues pruned to eliminate duplicates Z: 9 13.825 1.653 1.044 0.832 1.000 0.625 CB 1.086 9 residues pruned to eliminate duplicates Z: 20 14.511 1.781 0.609 0.606 1.000 0.684 CB 1.051 20 residues pruned to eliminate duplicates Z: 12 9.584 1.802 0.486 0.575 0.909 0.636 CB 1.104 12 residues pruned to eliminate duplicates Z: 14 6.976 1.670 0.548 0.486 0.615 0.538 CB 1.234 14 residues pruned to eliminate duplicates Z: 12 10.767 1.854 0.546 0.612 0.818 0.727 CB 1.244 12 residues pruned to eliminate duplicates Z: 21 13.421 1.741 0.655 0.631 0.900 0.600 CB 1.023 21 residues pruned to eliminate duplicates Z: 34 16.127 1.779 0.548 0.545 0.848 0.576 CB 1.150 34 residues pruned to eliminate duplicates Z: 11 11.877 1.894 0.568 0.640 0.900 0.700 CB 1.233 11 residues pruned to eliminate duplicates Z: 26 12.425 1.783 0.430 0.508 0.840 0.520 CB 1.151 35 residues pruned to eliminate duplicates Z: 11 7.348 1.543 0.254 0.589 1.000 0.500 N 1.103 8 residues pruned to eliminate duplicates Z: 10 12.059 1.686 0.648 0.853 1.000 0.556 CB 1.070 10 residues pruned to eliminate duplicates Z: 9 11.845 1.730 0.664 0.882 1.000 0.500 CB 1.052 9 residues pruned to eliminate duplicates Z: 11 12.220 1.680 0.698 0.824 0.900 0.300 CB 1.137 11 residues pruned to eliminate duplicates Z: 20 10.670 1.617 0.465 0.604 0.842 0.526 CB 1.111 21 residues pruned to eliminate duplicates Z: 10 15.663 1.712 0.948 0.875 1.000 0.667 CB 1.139 10 residues pruned to eliminate duplicates Z: 27 12.762 1.746 0.621 0.489 0.962 0.615 CB 0.930 25 residues pruned to eliminate duplicates Z: 9 13.424 1.725 0.691 0.854 1.000 1.000 CB 1.201 9 residues pruned to eliminate duplicates 264 residues left after pruning, divided into chains as follows: A: 6 B: 36 C: 6 D: 36 E: 43 F: 14 G: 10 H: 48 I: 65 CC for partial structure against native data = 33.36 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.421, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.502, Connect. = 0.717 for dens.mod. cycle 2 = 0.300, Contrast = 0.589, Connect. = 0.746 for dens.mod. cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.750 for dens.mod. cycle 4 = 0.300, Contrast = 0.613, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.619, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.625, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.627, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.630, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.631, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1309 peaks > 0.5 sigma used to seed fragment search Space for about 465 unique residues taking solvent into account 302 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 35.832 1.908 0.949 0.914 1.000 0.526 CB 1.563 B: 20 31.397 1.900 0.918 0.891 0.947 0.526 CB 1.500 20 residues pruned to eliminate duplicates C: 22 28.954 1.924 0.630 0.866 1.000 0.810 CB 1.475 22 residues pruned to eliminate duplicates D: 34 19.348 1.768 0.693 0.503 0.848 0.576 CB 1.322 32 residues pruned to eliminate duplicates E: 13 6.808 1.740 0.295 0.496 0.833 0.583 CB 1.051 F: 23 34.683 1.906 0.880 0.884 1.000 0.773 CB 1.491 22 residues pruned to eliminate duplicates G: 14 16.761 1.844 0.436 0.858 1.000 0.846 CB 1.292 H: 12 18.857 1.856 0.612 0.859 1.000 0.818 CB 1.399 14 residues pruned to eliminate duplicates I: 14 17.414 1.786 0.495 0.861 1.000 0.923 CB 1.329 13 residues pruned to eliminate duplicates J: 22 24.890 1.858 0.578 0.856 0.952 0.714 CB 1.434 22 residues pruned to eliminate duplicates K: 6 3.530 1.620 0.437 0.297 0.800 0.400 CB 1.064 L: 24 30.839 1.804 0.895 0.855 1.000 0.522 CB 1.388 24 residues pruned to eliminate duplicates M: 8 12.874 1.931 0.683 0.668 0.857 0.571 CB 1.496 N: 18 31.950 1.953 1.061 0.877 0.941 0.706 CB 1.486 18 residues pruned to eliminate duplicates O: 18 18.565 1.847 0.420 0.909 1.000 1.000 CB 1.218 12 residues pruned to eliminate duplicates P: 12 18.620 1.894 0.454 0.897 1.000 0.909 CB 1.459 12 residues pruned to eliminate duplicates Q: 19 35.067 1.940 0.849 0.890 1.000 0.889 CB 1.658 19 residues pruned to eliminate duplicates R: 11 8.432 1.594 0.593 0.506 0.800 0.300 N 1.305 S: 12 14.043 1.746 0.375 0.802 0.909 0.818 CB 1.491 12 residues pruned to eliminate duplicates T: 11 9.663 1.742 0.513 0.553 0.900 0.500 CB 1.224 11 residues pruned to eliminate duplicates U: 20 24.708 1.789 0.766 0.896 1.000 0.526 CB 1.285 19 residues pruned to eliminate duplicates V: 19 33.353 1.918 0.887 0.908 1.000 0.833 CB 1.543 19 residues pruned to eliminate duplicates W: 12 6.549 1.544 0.386 0.360 0.818 0.455 C 1.312 X: 11 6.481 1.802 0.658 0.792 1.000 0.500 CB 0.531 Y: 9 5.167 1.860 0.412 0.266 0.875 0.500 CB 1.037 Z: 22 27.789 1.887 0.684 0.872 0.952 0.905 CB 1.461 22 residues pruned to eliminate duplicates Z: 20 28.680 1.898 0.536 0.914 1.000 0.947 CA 1.596 20 residues pruned to eliminate duplicates Z: 13 7.436 1.919 0.472 0.273 0.750 0.333 CB 1.310 9 residues pruned to eliminate duplicates Z: 19 21.773 1.840 0.604 0.927 1.000 1.000 CB 1.219 Z: 13 16.398 1.794 0.368 0.870 1.000 0.833 CB 1.408 13 residues pruned to eliminate duplicates Z: 32 30.828 1.880 0.880 0.685 0.935 0.581 CB 1.413 24 residues pruned to eliminate duplicates Z: 10 4.374 1.622 0.204 0.291 0.889 0.444 N 1.062 Z: 23 28.143 1.919 0.510 0.871 1.000 0.864 CB 1.510 23 residues pruned to eliminate duplicates Z: 11 8.429 1.800 0.751 0.862 1.000 0.900 CB 0.621 11 residues pruned to eliminate duplicates Z: 12 5.111 1.514 0.810 0.353 0.727 0.364 CB 0.906 Z: 21 32.340 1.911 0.941 0.867 0.950 0.500 CB 1.501 21 residues pruned to eliminate duplicates Z: 19 23.943 1.911 0.357 0.916 1.000 0.889 CB 1.537 19 residues pruned to eliminate duplicates Z: 11 10.404 1.614 0.595 0.802 1.000 0.800 CB 0.982 Z: 6 10.925 1.825 0.637 0.887 1.000 0.800 CB 1.179 6 residues pruned to eliminate duplicates Z: 6 6.226 1.637 0.599 0.521 1.000 0.800 CB 1.043 6 residues pruned to eliminate duplicates Z: 10 8.866 1.665 0.403 0.846 1.000 0.778 CB 0.940 10 residues pruned to eliminate duplicates Z: 21 32.186 1.896 0.896 0.881 0.950 0.500 CB 1.526 21 residues pruned to eliminate duplicates Z: 9 9.872 1.746 0.614 0.522 0.875 0.375 CB 1.386 9 residues pruned to eliminate duplicates Z: 7 7.739 1.698 0.803 0.524 0.833 0.667 CB 1.208 7 residues pruned to eliminate duplicates Z: 23 22.811 1.884 0.318 0.842 1.000 0.955 CB 1.460 23 residues pruned to eliminate duplicates Z: 12 5.476 1.733 0.647 0.879 1.000 0.636 CB 0.420 11 residues pruned to eliminate duplicates Z: 10 5.058 1.658 0.171 0.459 0.889 0.556 CB 1.018 Z: 12 9.512 1.601 0.362 0.721 0.909 0.636 CB 1.185 Z: 12 8.773 1.460 0.739 0.794 0.909 0.636 CB 0.886 Z: 23 29.862 1.857 0.893 0.841 1.000 0.591 CB 1.351 23 residues pruned to eliminate duplicates Z: 20 21.557 1.797 0.776 0.866 0.947 0.842 CB 1.198 19 residues pruned to eliminate duplicates Z: 22 20.750 1.713 0.579 0.852 0.952 0.667 CB 1.300 20 residues pruned to eliminate duplicates Z: 37 23.624 1.827 0.848 0.598 0.833 0.472 CB 1.275 37 residues pruned to eliminate duplicates Z: 11 6.836 1.725 0.388 0.362 0.900 0.500 CB 1.165 7 residues pruned to eliminate duplicates Z: 12 11.777 1.693 0.411 0.855 0.909 0.636 CB 1.207 12 residues pruned to eliminate duplicates Z: 7 8.239 1.908 1.223 0.335 0.833 0.500 CB 1.140 7 residues pruned to eliminate duplicates Z: 15 19.022 1.852 0.856 0.735 0.857 0.500 CB 1.398 15 residues pruned to eliminate duplicates Z: 12 12.528 1.949 0.677 0.368 1.000 0.545 CB 1.332 13 residues pruned to eliminate duplicates Z: 6 3.604 1.591 0.351 0.487 0.800 0.600 CB 0.950 Z: 9 6.692 1.656 0.217 0.810 0.875 0.625 CB 1.025 Z: 8 3.281 1.339 0.570 0.450 0.714 0.571 CA 0.869 Z: 14 6.113 1.618 0.251 0.510 0.923 0.462 CB 0.898 8 residues pruned to eliminate duplicates Z: 18 12.468 1.673 0.327 0.890 1.000 0.706 CB 0.980 9 residues pruned to eliminate duplicates Z: 16 8.755 1.689 0.194 0.759 1.000 0.867 CB 0.890 16 residues pruned to eliminate duplicates Z: 7 4.290 1.332 0.372 0.622 0.833 0.500 C 1.025 Z: 15 9.923 1.763 0.443 0.572 0.786 0.643 CB 1.238 19 residues pruned to eliminate duplicates Z: 16 21.244 1.884 0.688 0.773 0.933 0.800 CB 1.452 16 residues pruned to eliminate duplicates Z: 17 12.169 1.741 0.352 0.524 0.812 0.438 N 1.553 17 residues pruned to eliminate duplicates Z: 9 10.807 1.667 0.644 0.824 1.000 0.750 CB 1.053 9 residues pruned to eliminate duplicates Z: 23 32.003 1.869 0.968 0.887 0.955 0.409 CB 1.401 23 residues pruned to eliminate duplicates Z: 10 3.817 1.590 0.573 0.389 0.667 0.444 CB 0.858 10 residues pruned to eliminate duplicates Z: 6 5.190 1.516 0.509 0.696 1.000 0.400 N 0.849 5 residues pruned to eliminate duplicates Z: 20 26.183 1.793 0.856 0.904 1.000 0.842 CB 1.286 20 residues pruned to eliminate duplicates Z: 16 13.376 1.611 0.415 0.910 0.933 0.800 CB 1.151 11 residues pruned to eliminate duplicates Z: 11 7.016 1.590 0.540 0.814 1.000 0.800 CB 0.690 Z: 8 16.451 1.801 0.975 0.742 1.000 0.714 CB 1.407 8 residues pruned to eliminate duplicates Z: 6 2.565 1.313 0.881 0.299 0.800 0.400 CA 0.727 6 residues pruned to eliminate duplicates Z: 12 10.143 1.697 0.363 0.864 1.000 0.818 CB 0.970 12 residues pruned to eliminate duplicates Z: 31 15.978 1.732 0.632 0.541 0.867 0.767 CB 1.143 28 residues pruned to eliminate duplicates Z: 15 6.890 1.673 0.387 0.445 0.714 0.500 CB 1.175 15 residues pruned to eliminate duplicates Z: 7 4.805 1.447 0.114 0.731 0.833 0.333 CA 1.186 5 residues pruned to eliminate duplicates Z: 7 3.243 1.587 0.808 0.242 0.667 0.333 CB 0.932 Z: 9 14.633 1.933 0.387 0.837 1.000 1.000 CB 1.444 9 residues pruned to eliminate duplicates Z: 9 5.209 1.505 0.511 0.796 1.000 0.500 CB 0.625 9 residues pruned to eliminate duplicates Z: 6 8.429 1.715 0.386 0.735 1.000 0.600 N 1.285 6 residues pruned to eliminate duplicates Z: 10 13.685 1.888 0.776 0.657 0.889 0.444 CB 1.323 10 residues pruned to eliminate duplicates Z: 8 2.340 1.337 0.290 0.281 0.714 0.571 CB 0.919 Z: 8 4.702 1.849 0.140 0.430 0.857 0.429 CB 1.058 Z: 10 9.762 1.845 0.472 0.550 0.889 0.444 CB 1.285 10 residues pruned to eliminate duplicates Z: 11 19.642 1.879 0.524 0.880 1.000 0.900 N 1.572 11 residues pruned to eliminate duplicates Z: 11 5.076 1.684 0.317 0.500 0.800 0.600 CB 0.904 11 residues pruned to eliminate duplicates Z: 6 8.970 1.776 0.399 0.837 1.000 0.800 CB 1.207 6 residues pruned to eliminate duplicates Z: 10 6.315 1.521 0.362 0.478 1.000 0.556 CB 1.038 12 residues pruned to eliminate duplicates Z: 9 10.555 1.566 0.801 0.809 1.000 0.625 CB 1.011 9 residues pruned to eliminate duplicates Z: 12 7.292 1.621 0.129 0.859 1.000 0.818 CB 0.884 12 residues pruned to eliminate duplicates Z: 7 2.956 1.348 1.316 0.342 0.833 0.500 CB 0.551 6 1.730 1.273 0.797 0.291 0.400 0.400 N 1.070 ? Z: 12 9.988 1.777 0.379 0.559 0.909 0.455 CB 1.276 12 residues pruned to eliminate duplicates Z: 13 11.274 1.615 0.913 0.793 0.750 0.500 N 1.087 13 residues pruned to eliminate duplicates Z: 18 21.164 1.785 0.617 0.942 1.000 0.882 CB 1.233 18 residues pruned to eliminate duplicates Z: 7 3.639 1.645 0.595 0.490 0.667 0.333 CB 0.858 Z: 29 18.456 1.813 0.661 0.694 0.893 0.679 CB 1.086 35 residues pruned to eliminate duplicates Z: 6 5.281 1.598 0.322 0.451 1.000 0.600 CA 1.176 Z: 20 10.740 1.580 0.400 0.888 0.895 0.789 CB 0.896 20 residues pruned to eliminate duplicates Z: 21 20.281 1.724 0.418 0.896 1.000 0.850 CB 1.328 21 residues pruned to eliminate duplicates Z: 7 3.235 1.626 0.268 0.403 0.833 0.667 CB 0.851 Z: 13 6.132 1.550 0.490 0.331 0.750 0.333 CB 1.229 7 residues pruned to eliminate duplicates Z: 6 2.998 1.480 0.248 0.621 0.800 0.600 CB 0.809 Z: 17 15.889 1.659 0.706 0.852 0.875 0.562 CB 1.186 23 residues pruned to eliminate duplicates Z: 7 8.036 1.399 0.813 0.676 1.000 0.667 CA 1.100 7 residues pruned to eliminate duplicates Z: 8 5.170 1.570 0.229 0.464 0.857 0.571 N 1.226 5 residues pruned to eliminate duplicates Z: 9 10.159 1.678 0.571 0.869 1.000 0.875 CB 0.995 9 residues pruned to eliminate duplicates Z: 8 4.289 1.607 0.038 0.526 1.000 0.571 CB 0.948 8 residues pruned to eliminate duplicates Z: 10 5.339 1.708 0.273 0.289 0.889 0.444 CB 1.167 10 residues pruned to eliminate duplicates Z: 19 11.937 1.661 0.413 0.867 0.944 0.722 CB 0.928 19 residues pruned to eliminate duplicates Z: 12 10.211 1.783 0.755 0.912 1.000 0.909 CB 0.697 12 residues pruned to eliminate duplicates Z: 17 14.470 1.622 0.482 0.891 0.938 0.625 CB 1.154 17 residues pruned to eliminate duplicates Z: 10 8.313 1.670 1.061 0.770 0.889 0.444 CB 0.713 10 residues pruned to eliminate duplicates Z: 9 6.476 1.662 0.889 0.476 0.875 0.750 CB 0.854 9 residues pruned to eliminate duplicates Z: 14 4.919 1.726 0.756 0.836 0.846 0.692 CB 0.398 14 residues pruned to eliminate duplicates Z: 12 4.325 1.393 0.559 0.293 0.727 0.545 N 1.042 Z: 11 13.131 1.552 0.771 0.912 0.900 0.700 CB 1.189 12 residues pruned to eliminate duplicates Z: 24 14.557 1.735 0.536 0.618 0.870 0.739 CB 1.171 24 residues pruned to eliminate duplicates Z: 17 19.008 1.768 0.683 0.839 0.938 0.625 CB 1.272 17 residues pruned to eliminate duplicates 6 1.143 1.091 0.391 0.352 1.000 0.400 N 0.396 ? Z: 10 6.818 1.517 0.773 0.467 0.889 0.556 CB 0.983 Z: 15 7.775 1.608 0.254 0.535 0.857 0.571 CB 1.162 10 residues pruned to eliminate duplicates Z: 19 13.060 1.666 0.364 0.898 0.944 0.833 CB 1.026 20 residues pruned to eliminate duplicates Z: 9 9.294 1.868 0.360 0.485 0.875 0.500 CB 1.501 9 residues pruned to eliminate duplicates Z: 6 5.150 1.670 -0.003 0.659 1.000 0.800 N 1.194 7 residues pruned to eliminate duplicates Z: 14 10.528 1.697 0.328 0.870 1.000 1.000 CB 0.946 14 residues pruned to eliminate duplicates Z: 11 4.131 1.659 -0.048 0.311 0.900 0.400 CB 1.134 Z: 6 4.574 1.448 0.151 0.599 1.000 0.600 O 1.117 Z: 8 3.733 1.529 0.626 0.540 0.714 0.143 CB 0.764 8 residues pruned to eliminate duplicates Z: 10 8.137 1.895 0.148 0.886 0.889 0.889 CB 1.011 10 residues pruned to eliminate duplicates Z: 9 5.826 1.449 0.140 0.636 0.875 0.625 N 1.255 6 1.722 1.263 0.488 0.254 0.600 0.400 CB 0.906 ? Z: 19 22.651 1.826 0.631 0.906 1.000 0.833 CB 1.276 25 residues pruned to eliminate duplicates Z: 17 13.574 1.613 0.479 0.829 0.875 0.625 CB 1.223 17 residues pruned to eliminate duplicates 6 1.968 1.474 0.526 0.339 0.800 0.400 CB 0.583 ? Z: 11 7.866 1.737 0.547 0.475 0.900 0.600 CB 1.055 11 residues pruned to eliminate duplicates Z: 7 2.113 1.335 0.681 0.250 0.667 0.167 N 0.769 Z: 12 16.139 1.760 0.587 0.834 0.909 0.727 CB 1.436 12 residues pruned to eliminate duplicates Z: 8 4.404 1.336 0.629 0.480 0.857 0.857 CB 0.911 Z: 9 13.762 1.663 0.693 0.857 1.000 0.625 CB 1.274 9 residues pruned to eliminate duplicates Z: 20 23.866 1.782 0.646 0.909 1.000 1.000 CB 1.325 20 residues pruned to eliminate duplicates 6 1.692 1.245 0.239 0.442 1.000 0.600 N 0.521 ? Z: 7 4.333 1.682 0.095 0.354 1.000 0.500 CB 1.124 6 residues pruned to eliminate duplicates Z: 9 5.222 1.648 0.510 0.682 0.750 0.625 CB 0.837 Z: 9 10.390 1.645 0.582 0.897 0.875 0.875 CB 1.154 9 residues pruned to eliminate duplicates Z: 9 8.067 1.647 0.317 0.894 1.000 0.750 CB 0.944 10 residues pruned to eliminate duplicates Z: 25 12.709 1.607 0.589 0.643 0.833 0.625 CB 1.067 21 residues pruned to eliminate duplicates 7 1.782 1.242 0.372 0.321 0.667 0.333 C 0.780 ? Z: 21 9.776 1.745 0.077 0.471 0.900 0.700 CB 1.332 24 residues pruned to eliminate duplicates Z: 15 4.801 1.448 0.472 0.394 0.643 0.429 CB 1.048 Z: 10 4.578 1.638 0.544 0.254 0.667 0.333 CB 1.201 10 residues pruned to eliminate duplicates Z: 20 18.969 1.737 0.519 0.894 1.000 0.895 CB 1.184 20 residues pruned to eliminate duplicates Z: 9 2.026 1.373 0.398 0.156 0.625 0.500 CB 0.910 Using tripeptides from previous cycle as seeds Z: 6 2.773 1.778 -0.094 0.240 0.800 0.200 CB 1.300 6 residues pruned to eliminate duplicates Z: 7 3.038 1.677 0.099 0.387 0.667 0.000 CB 1.138 7 residues pruned to eliminate duplicates Z: 17 4.049 1.500 0.134 0.290 0.812 0.375 CB 0.927 12 residues pruned to eliminate duplicates Z: 21 27.130 1.897 0.576 0.832 0.950 0.850 CA 1.604 21 residues pruned to eliminate duplicates Z: 33 19.739 1.730 0.710 0.530 0.906 0.625 CB 1.263 24 residues pruned to eliminate duplicates Z: 21 23.268 1.914 0.531 0.796 0.950 0.650 CB 1.443 21 residues pruned to eliminate duplicates Z: 22 28.970 1.926 0.799 0.755 0.952 0.571 CB 1.526 22 residues pruned to eliminate duplicates Z: 23 30.312 1.898 0.936 0.778 1.000 0.682 CB 1.377 32 residues pruned to eliminate duplicates Z: 19 28.245 1.884 0.958 0.896 0.944 0.611 CB 1.369 19 residues pruned to eliminate duplicates Z: 37 27.869 1.835 0.794 0.592 0.944 0.417 CB 1.368 37 residues pruned to eliminate duplicates Z: 33 25.279 1.806 0.845 0.618 0.969 0.594 CB 1.239 52 residues pruned to eliminate duplicates Z: 23 31.811 1.898 0.872 0.858 1.000 0.591 CB 1.405 35 residues pruned to eliminate duplicates Z: 20 33.171 1.886 1.050 0.912 1.000 0.526 CB 1.395 20 residues pruned to eliminate duplicates Z: 24 25.846 1.818 0.920 0.723 0.913 0.652 CB 1.383 24 residues pruned to eliminate duplicates Z: 36 31.627 1.849 0.828 0.612 0.943 0.457 CB 1.509 34 residues pruned to eliminate duplicates Z: 21 29.842 1.892 0.896 0.879 0.900 0.500 CB 1.499 21 residues pruned to eliminate duplicates Z: 33 26.141 1.837 0.805 0.637 0.875 0.500 CB 1.401 33 residues pruned to eliminate duplicates Z: 24 29.096 1.874 0.857 0.785 0.957 0.609 CB 1.418 24 residues pruned to eliminate duplicates Z: 29 29.042 1.788 0.898 0.667 0.964 0.286 CB 1.438 29 residues pruned to eliminate duplicates Z: 22 28.737 1.899 0.846 0.798 0.905 0.619 CB 1.523 22 residues pruned to eliminate duplicates Z: 38 23.871 1.784 0.716 0.569 0.946 0.432 CB 1.267 38 residues pruned to eliminate duplicates Z: 34 25.986 1.848 0.772 0.608 0.939 0.606 CB 1.326 34 residues pruned to eliminate duplicates Z: 29 28.606 1.842 0.793 0.671 0.964 0.607 CB 1.449 29 residues pruned to eliminate duplicates Z: 30 26.837 1.846 0.737 0.642 0.966 0.586 CB 1.410 30 residues pruned to eliminate duplicates Z: 48 24.097 1.770 0.773 0.505 0.915 0.511 CB 1.218 38 residues pruned to eliminate duplicates Z: 6 3.943 1.494 0.354 0.403 1.000 0.200 CA 0.964 6 residues pruned to eliminate duplicates Z: 37 26.963 1.866 0.740 0.608 0.917 0.583 CB 1.363 37 residues pruned to eliminate duplicates Z: 38 27.721 1.844 0.796 0.604 0.919 0.541 CB 1.356 46 residues pruned to eliminate duplicates Z: 9 4.169 1.393 0.483 0.548 0.750 0.375 CA 0.908 9 residues pruned to eliminate duplicates Z: 37 27.134 1.850 0.772 0.607 0.917 0.694 CB 1.359 37 residues pruned to eliminate duplicates Z: 10 4.643 1.517 0.624 0.314 0.778 0.333 CB 0.992 Z: 7 4.859 1.430 0.711 0.508 1.000 0.833 CB 0.804 14 residues pruned to eliminate duplicates 6 1.715 1.249 0.280 0.210 1.000 0.400 O 0.675 ? Z: 7 4.081 1.417 0.234 0.383 1.000 0.667 CA 1.079 Z: 7 5.174 1.422 0.782 0.482 0.833 0.667 CA 1.020 7 residues pruned to eliminate duplicates Z: 7 8.403 1.725 0.668 0.623 0.833 0.500 CA 1.274 7 residues pruned to eliminate duplicates Z: 25 22.471 1.800 0.494 0.834 1.000 0.875 CB 1.279 25 residues pruned to eliminate duplicates Z: 27 21.729 1.844 0.626 0.731 1.000 0.808 CB 1.154 28 residues pruned to eliminate duplicates Z: 19 19.452 1.858 0.351 0.918 1.000 0.889 CB 1.287 19 residues pruned to eliminate duplicates Z: 20 24.381 1.887 0.682 0.806 1.000 0.947 CB 1.349 20 residues pruned to eliminate duplicates Z: 31 19.028 1.798 0.553 0.679 0.967 0.767 CB 1.091 25 residues pruned to eliminate duplicates Z: 17 16.228 1.827 0.536 0.925 0.875 0.875 CB 1.160 17 residues pruned to eliminate duplicates Z: 19 19.744 1.927 0.576 0.780 0.944 0.889 CB 1.268 19 residues pruned to eliminate duplicates Z: 25 23.097 1.861 0.641 0.748 0.958 0.750 CB 1.290 25 residues pruned to eliminate duplicates Z: 18 23.115 1.853 0.794 0.924 0.941 0.941 CB 1.258 25 residues pruned to eliminate duplicates Z: 20 23.538 1.816 0.835 0.929 0.947 0.895 CB 1.197 18 residues pruned to eliminate duplicates Z: 19 23.344 1.839 0.706 0.928 1.000 0.889 CB 1.227 19 residues pruned to eliminate duplicates Z: 28 21.273 1.864 0.716 0.706 0.963 0.704 CB 1.102 28 residues pruned to eliminate duplicates Z: 28 24.316 1.831 0.807 0.777 0.963 0.741 CB 1.150 27 residues pruned to eliminate duplicates Z: 21 24.683 1.749 0.659 0.948 1.000 0.900 N 1.313 21 residues pruned to eliminate duplicates Z: 26 22.647 1.869 0.689 0.769 0.960 0.800 CB 1.178 27 residues pruned to eliminate duplicates Z: 19 23.131 1.841 0.722 0.915 0.944 0.889 CB 1.286 19 residues pruned to eliminate duplicates Z: 27 21.539 1.863 0.718 0.731 0.923 0.769 CB 1.161 27 residues pruned to eliminate duplicates Z: 19 20.502 1.848 0.541 0.923 0.944 0.889 CB 1.262 19 residues pruned to eliminate duplicates Z: 27 20.543 1.856 0.672 0.733 0.923 0.692 CB 1.141 27 residues pruned to eliminate duplicates Z: 7 2.249 1.655 0.294 0.254 0.667 0.167 CB 0.853 Z: 23 17.576 1.727 0.506 0.782 0.955 0.727 CB 1.177 30 residues pruned to eliminate duplicates 7 1.186 1.649 -0.114 0.212 0.833 0.500 CB 0.558 ? Z: 6 3.794 1.578 0.581 0.362 1.000 0.600 CB 0.789 Z: 6 3.653 1.667 0.692 0.327 0.600 0.400 CB 1.167 Z: 6 2.993 1.413 0.539 0.322 0.800 0.800 CA 0.936 6 residues pruned to eliminate duplicates Z: 20 9.267 1.608 0.348 0.463 0.895 0.421 CB 1.138 20 residues pruned to eliminate duplicates Z: 9 11.000 1.871 0.710 0.577 0.750 0.500 CB 1.505 9 residues pruned to eliminate duplicates Z: 10 12.621 1.908 0.629 0.622 0.889 0.556 CB 1.358 10 residues pruned to eliminate duplicates Z: 8 11.087 1.917 0.735 0.652 0.714 0.571 N 1.531 8 residues pruned to eliminate duplicates Z: 11 13.441 1.853 0.756 0.561 0.900 0.600 CB 1.369 10 residues pruned to eliminate duplicates Z: 6 4.376 1.467 0.408 0.571 1.000 0.600 N 0.885 Z: 15 11.040 1.659 0.430 0.764 0.929 0.857 CB 1.060 15 residues pruned to eliminate duplicates Z: 11 8.894 1.812 0.262 0.619 0.900 0.600 CB 1.221 13 residues pruned to eliminate duplicates Z: 14 10.307 1.537 0.398 0.872 1.000 0.846 CB 0.970 14 residues pruned to eliminate duplicates Z: 17 8.495 1.734 0.231 0.560 0.875 0.688 CB 1.073 17 residues pruned to eliminate duplicates Z: 16 7.067 1.680 0.245 0.718 0.867 0.733 CB 0.826 16 residues pruned to eliminate duplicates Z: 17 10.941 1.717 0.358 0.665 1.000 0.625 CB 1.008 17 residues pruned to eliminate duplicates Z: 16 8.805 1.680 0.253 0.679 0.867 0.667 CB 1.056 16 residues pruned to eliminate duplicates Z: 14 10.676 1.769 0.311 0.708 1.000 0.769 CB 1.057 14 residues pruned to eliminate duplicates Z: 13 10.526 1.784 0.469 0.722 1.000 0.750 CB 0.949 13 residues pruned to eliminate duplicates Z: 13 10.895 1.772 0.410 0.691 0.917 0.667 CB 1.154 13 residues pruned to eliminate duplicates Z: 23 12.611 1.687 0.398 0.727 0.864 0.682 CB 1.076 23 residues pruned to eliminate duplicates Z: 28 11.098 1.646 0.281 0.711 0.889 0.704 CB 0.941 28 residues pruned to eliminate duplicates Z: 21 14.167 1.731 0.358 0.768 1.000 0.800 CB 1.062 21 residues pruned to eliminate duplicates Z: 18 13.239 1.691 0.391 0.914 1.000 0.941 CB 0.965 19 residues pruned to eliminate duplicates Z: 10 8.577 1.553 0.330 0.884 0.889 0.667 CB 1.125 10 residues pruned to eliminate duplicates Z: 16 8.521 1.603 0.529 0.418 0.800 0.400 CB 1.223 19 residues pruned to eliminate duplicates Z: 19 15.530 1.673 0.700 0.869 0.944 0.722 CB 0.995 19 residues pruned to eliminate duplicates Z: 18 7.604 1.690 0.542 0.423 0.765 0.412 CB 1.003 18 residues pruned to eliminate duplicates Z: 17 7.876 1.686 0.406 0.420 0.812 0.375 CB 1.112 15 residues pruned to eliminate duplicates Z: 8 6.705 1.204 1.080 0.512 1.000 0.286 C 1.000 8 residues pruned to eliminate duplicates Z: 7 6.748 1.452 1.282 0.313 1.000 0.500 O 1.023 Z: 9 7.468 1.657 0.365 0.854 1.000 1.000 CB 0.862 9 residues pruned to eliminate duplicates Z: 26 10.967 1.698 0.529 0.451 0.960 0.480 CB 0.925 21 residues pruned to eliminate duplicates Z: 10 5.859 1.551 0.493 0.882 1.000 0.778 CB 0.610 10 residues pruned to eliminate duplicates Z: 14 10.101 1.648 0.551 0.592 1.000 0.769 CB 1.004 14 residues pruned to eliminate duplicates Z: 15 13.916 1.627 0.772 0.676 1.000 0.643 CB 1.097 15 residues pruned to eliminate duplicates Z: 27 12.962 1.700 0.687 0.483 0.923 0.538 CB 0.978 27 residues pruned to eliminate duplicates Z: 16 12.436 1.673 0.827 0.594 0.933 0.733 CB 1.029 16 residues pruned to eliminate duplicates Z: 8 2.282 1.699 0.146 0.368 1.000 0.571 CB 0.510 Z: 6 2.091 1.551 0.230 0.256 0.800 0.400 CB 0.810 8 residues pruned to eliminate duplicates Z: 14 15.369 1.820 0.476 0.746 0.923 0.692 CB 1.380 Z: 11 18.618 1.894 0.564 0.891 1.000 0.900 CB 1.429 14 residues pruned to eliminate duplicates Z: 14 17.312 1.838 0.463 0.851 0.923 0.923 CB 1.431 11 residues pruned to eliminate duplicates Z: 15 18.911 1.854 0.553 0.819 1.000 0.786 CB 1.331 14 residues pruned to eliminate duplicates Z: 12 17.231 1.824 0.477 0.840 0.909 0.727 CB 1.584 12 residues pruned to eliminate duplicates Z: 12 20.506 1.881 0.730 0.878 1.000 1.000 CB 1.379 12 residues pruned to eliminate duplicates Z: 17 16.298 1.817 0.759 0.584 0.938 0.625 CB 1.255 17 residues pruned to eliminate duplicates Z: 15 18.178 1.834 0.664 0.685 1.000 0.714 CB 1.344 15 residues pruned to eliminate duplicates Z: 30 20.204 1.790 0.653 0.744 0.966 0.690 CB 1.056 29 residues pruned to eliminate duplicates Z: 19 24.285 1.851 0.675 0.908 1.000 0.778 CB 1.312 19 residues pruned to eliminate duplicates Z: 38 15.425 1.727 0.419 0.542 0.865 0.622 CB 1.148 38 residues pruned to eliminate duplicates Z: 29 22.982 1.798 0.611 0.758 1.000 0.786 CB 1.192 31 residues pruned to eliminate duplicates Z: 11 10.482 1.757 0.928 0.872 0.800 0.600 CB 0.892 11 residues pruned to eliminate duplicates Z: 20 14.620 1.707 0.802 0.473 0.895 0.474 CB 1.252 20 residues pruned to eliminate duplicates Z: 9 7.403 1.745 0.879 0.644 1.000 0.875 CB 0.698 9 residues pruned to eliminate duplicates Z: 10 12.308 1.702 0.918 0.686 1.000 0.556 CB 1.060 10 residues pruned to eliminate duplicates Z: 25 12.334 1.663 0.618 0.512 0.875 0.625 CB 1.057 19 residues pruned to eliminate duplicates Z: 21 12.207 1.540 0.842 0.679 0.850 0.200 CB 0.960 21 residues pruned to eliminate duplicates Z: 22 11.725 1.707 0.382 0.588 0.905 0.667 CB 1.102 22 residues pruned to eliminate duplicates Z: 19 8.630 1.551 0.420 0.456 0.833 0.611 CA 1.159 19 residues pruned to eliminate duplicates Z: 21 11.434 1.729 0.369 0.594 1.000 0.650 CB 0.987 22 residues pruned to eliminate duplicates Z: 6 5.928 1.720 0.227 0.422 1.000 0.600 CA 1.363 Z: 7 4.095 1.453 0.507 0.509 0.833 0.667 CB 0.909 7 residues pruned to eliminate duplicates Z: 21 8.790 1.647 0.462 0.363 0.850 0.600 CB 1.114 19 residues pruned to eliminate duplicates Z: 10 5.588 1.562 0.725 0.358 0.889 0.333 N 0.907 9 residues pruned to eliminate duplicates Z: 9 7.414 1.730 0.730 0.283 1.000 0.750 CB 1.117 9 residues pruned to eliminate duplicates Z: 12 7.503 1.911 0.518 0.190 0.909 0.364 CB 1.244 12 residues pruned to eliminate duplicates Z: 11 8.410 1.985 0.566 0.229 0.900 0.300 CB 1.304 11 residues pruned to eliminate duplicates Z: 15 7.751 1.840 0.587 0.252 0.786 0.286 CB 1.200 16 residues pruned to eliminate duplicates Z: 10 11.000 1.806 0.843 0.391 0.889 0.556 CB 1.391 10 residues pruned to eliminate duplicates Z: 14 8.816 1.921 0.675 0.181 0.846 0.385 CB 1.318 14 residues pruned to eliminate duplicates Z: 14 8.636 1.443 0.400 0.766 1.000 0.769 CB 0.936 14 residues pruned to eliminate duplicates Z: 24 10.120 1.789 0.535 0.366 0.783 0.522 CB 1.134 20 residues pruned to eliminate duplicates Z: 10 9.379 1.656 0.427 0.819 1.000 0.778 CB 1.003 10 residues pruned to eliminate duplicates Z: 23 11.266 1.761 0.581 0.330 0.864 0.500 CB 1.203 23 residues pruned to eliminate duplicates Z: 13 7.905 1.577 0.492 0.729 0.833 0.667 CB 0.947 13 residues pruned to eliminate duplicates Z: 8 10.250 1.733 0.639 0.816 1.000 0.714 CB 1.036 8 residues pruned to eliminate duplicates Z: 7 8.280 1.803 0.465 0.827 0.833 0.833 CB 1.157 7 residues pruned to eliminate duplicates Z: 14 5.466 1.520 0.440 0.292 0.769 0.385 CB 1.136 14 residues pruned to eliminate duplicates Z: 20 7.957 1.638 0.455 0.398 0.789 0.368 CB 1.080 20 residues pruned to eliminate duplicates Z: 8 6.801 1.622 0.664 0.547 0.857 0.571 N 1.060 8 residues pruned to eliminate duplicates Z: 18 11.121 1.756 0.459 0.600 0.882 0.647 CB 1.085 18 residues pruned to eliminate duplicates Z: 7 5.798 1.870 0.199 0.643 0.833 0.500 CB 1.108 7 residues pruned to eliminate duplicates Z: 17 9.839 1.635 0.548 0.454 0.812 0.375 CB 1.255 17 residues pruned to eliminate duplicates Z: 10 9.093 1.771 0.580 0.640 1.000 0.667 CB 0.950 10 residues pruned to eliminate duplicates Z: 9 4.745 1.798 0.026 0.468 0.875 0.625 CB 1.074 9 residues pruned to eliminate duplicates Z: 11 6.654 1.795 0.149 0.547 1.000 0.600 CB 0.975 11 residues pruned to eliminate duplicates Z: 10 7.108 1.716 0.378 0.514 0.889 0.556 CB 1.112 10 residues pruned to eliminate duplicates Z: 21 8.597 1.700 0.528 0.474 0.800 0.400 CB 0.950 15 residues pruned to eliminate duplicates Z: 7 3.088 1.387 0.837 0.614 0.667 0.500 N 0.666 7 residues pruned to eliminate duplicates Z: 13 8.583 1.664 0.669 0.406 0.833 0.500 CB 1.181 25 residues pruned to eliminate duplicates Z: 17 10.350 1.694 0.694 0.387 0.938 0.500 CB 1.084 18 residues pruned to eliminate duplicates Z: 7 4.036 1.463 0.352 0.268 1.000 0.500 CB 1.084 2 residues pruned to eliminate duplicates Z: 6 2.677 1.332 0.440 0.330 0.800 0.400 CB 0.940 Z: 8 5.085 1.471 0.326 0.760 0.714 0.429 N 1.095 8 residues pruned to eliminate duplicates Z: 15 10.947 1.638 0.676 0.480 0.929 0.786 CB 1.171 11 residues pruned to eliminate duplicates Z: 12 12.807 1.650 0.576 0.805 0.909 0.455 CB 1.252 12 residues pruned to eliminate duplicates Z: 16 9.551 1.627 0.597 0.397 0.867 0.533 CB 1.222 16 residues pruned to eliminate duplicates Z: 19 15.492 1.631 0.671 0.790 0.833 0.722 CB 1.246 19 residues pruned to eliminate duplicates Z: 19 15.840 1.676 0.591 0.717 1.000 0.667 CB 1.150 24 residues pruned to eliminate duplicates Z: 13 13.603 1.652 0.513 0.861 0.917 0.667 CB 1.260 13 residues pruned to eliminate duplicates Z: 11 8.718 1.571 0.512 0.701 0.800 0.500 N 1.209 11 residues pruned to eliminate duplicates Z: 16 6.835 1.542 0.806 0.342 0.800 0.333 CB 0.941 16 residues pruned to eliminate duplicates Z: 23 14.298 1.640 0.516 0.684 0.864 0.591 CB 1.199 23 residues pruned to eliminate duplicates Z: 21 11.831 1.667 0.362 0.776 0.850 0.650 CB 1.074 21 residues pruned to eliminate duplicates Z: 22 16.596 1.664 0.727 0.724 0.905 0.571 CB 1.138 22 residues pruned to eliminate duplicates Z: 22 14.469 1.631 0.506 0.712 0.857 0.619 CB 1.237 22 residues pruned to eliminate duplicates Z: 13 10.824 1.536 0.772 0.638 0.917 0.583 N 1.101 13 residues pruned to eliminate duplicates Z: 24 16.355 1.601 0.797 0.666 0.957 0.522 CB 1.063 24 residues pruned to eliminate duplicates 262 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 6 D: 35 E: 24 F: 9 G: 38 H: 29 I: 36 J: 41 K: 26 CC for partial structure against native data = 34.33 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.415, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.493, Connect. = 0.717 for dens.mod. cycle 2 = 0.300, Contrast = 0.579, Connect. = 0.746 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.749 for dens.mod. cycle 4 = 0.300, Contrast = 0.604, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.610, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.616, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.619, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.622, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.623, Connect. = 0.762 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1256 peaks > 0.5 sigma used to seed fragment search Space for about 465 unique residues taking solvent into account 284 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 28.881 1.907 0.575 0.826 1.000 0.818 CB 1.546 B: 22 29.784 1.885 0.650 0.821 1.000 0.762 CB 1.582 23 residues pruned to eliminate duplicates C: 20 26.992 1.853 0.527 0.905 1.000 0.737 CA 1.557 20 residues pruned to eliminate duplicates D: 22 34.334 1.910 1.011 0.869 0.952 0.667 CB 1.496 22 residues pruned to eliminate duplicates E: 19 19.258 1.805 0.493 0.886 0.944 0.833 CB 1.286 F: 23 34.216 1.868 0.930 0.861 1.000 0.591 CB 1.487 22 residues pruned to eliminate duplicates G: 20 37.918 1.921 0.878 0.925 1.000 0.947 N 1.692 23 residues pruned to eliminate duplicates H: 51 30.481 1.789 0.726 0.644 0.940 0.660 CB 1.298 20 residues pruned to eliminate duplicates I: 6 6.456 1.781 0.777 0.568 0.800 0.400 CB 1.068 J: 12 17.776 1.901 0.652 0.864 1.000 0.909 CB 1.251 14 residues pruned to eliminate duplicates K: 14 20.757 1.822 0.516 0.902 1.000 0.923 CB 1.488 12 residues pruned to eliminate duplicates L: 19 17.670 1.867 0.453 0.875 1.000 0.833 CB 1.116 18 residues pruned to eliminate duplicates M: 23 34.735 1.891 0.831 0.857 1.000 0.682 CB 1.576 23 residues pruned to eliminate duplicates 7 1.827 1.249 0.867 0.245 0.500 0.500 CB 0.859 ? N: 20 18.391 1.739 0.772 0.902 0.895 0.632 CB 1.092 O: 22 31.235 1.919 0.689 0.847 1.000 0.857 CB 1.561 22 residues pruned to eliminate duplicates P: 12 10.265 1.688 0.348 0.599 0.909 0.455 CB 1.361 Q: 8 8.429 1.755 0.931 0.776 1.000 0.714 CB 0.737 8 residues pruned to eliminate duplicates R: 22 29.062 1.795 0.860 0.787 0.952 0.524 CA 1.550 22 residues pruned to eliminate duplicates S: 8 5.016 1.813 -0.070 0.826 1.000 0.714 CB 0.848 T: 16 9.866 1.539 0.238 0.834 0.933 0.800 CB 1.073 U: 20 26.943 1.840 0.729 0.856 0.947 0.632 CA 1.512 20 residues pruned to eliminate duplicates V: 16 7.289 1.735 0.336 0.417 0.733 0.533 CB 1.206 W: 18 8.989 1.741 0.384 0.588 0.824 0.588 CB 1.010 8 residues pruned to eliminate duplicates X: 11 7.029 1.753 0.509 0.873 1.000 1.000 CB 0.612 Y: 14 19.537 1.803 0.560 0.824 1.000 0.769 N 1.455 14 residues pruned to eliminate duplicates 6 1.234 1.400 0.315 0.140 0.400 0.000 C 1.171 ? Z: 12 21.509 1.890 0.737 0.854 1.000 0.818 CB 1.459 12 residues pruned to eliminate duplicates Z: 10 7.223 1.665 0.376 0.858 0.889 0.667 CB 0.870 10 residues pruned to eliminate duplicates Z: 19 6.511 1.664 0.459 0.456 0.778 0.389 CB 0.850 22 residues pruned to eliminate duplicates Z: 23 30.577 1.885 0.760 0.861 0.955 0.773 CA 1.513 23 residues pruned to eliminate duplicates Z: 23 35.047 1.886 0.929 0.875 1.000 0.545 CB 1.494 23 residues pruned to eliminate duplicates Z: 7 7.351 1.758 0.222 0.562 1.000 0.500 CA 1.316 Z: 6 2.620 1.591 0.200 0.448 0.600 0.400 CB 1.079 Z: 11 10.592 1.697 0.440 0.871 1.000 0.900 CB 1.000 12 residues pruned to eliminate duplicates Z: 23 27.638 1.883 0.516 0.849 1.000 0.864 CB 1.531 23 residues pruned to eliminate duplicates Z: 14 18.698 1.870 0.479 0.886 1.000 0.769 CB 1.353 14 residues pruned to eliminate duplicates Z: 6 2.317 1.347 0.470 0.343 0.600 0.400 CB 1.035 Z: 12 10.974 1.628 0.598 0.861 1.000 0.909 CB 0.935 Z: 10 9.104 1.728 0.870 0.263 0.889 0.667 CB 1.385 8 residues pruned to eliminate duplicates Z: 15 6.594 1.704 0.450 0.561 0.786 0.643 CB 0.855 15 residues pruned to eliminate duplicates Z: 8 4.640 1.702 0.300 0.212 0.857 0.714 CB 1.298 Z: 8 4.252 1.695 0.394 0.373 0.571 0.429 CB 1.362 8 residues pruned to eliminate duplicates Z: 11 10.860 1.636 0.465 0.889 0.900 0.900 CB 1.146 11 residues pruned to eliminate duplicates Z: 12 11.153 1.773 0.528 0.522 0.818 0.364 N 1.484 10 residues pruned to eliminate duplicates Z: 10 9.769 1.675 0.678 0.548 0.889 0.667 CB 1.244 Z: 20 20.130 1.668 0.598 0.877 1.000 0.842 CB 1.258 19 residues pruned to eliminate duplicates Z: 12 4.688 1.676 0.346 0.328 0.727 0.364 CB 1.041 12 residues pruned to eliminate duplicates Z: 6 4.647 1.638 0.356 0.552 0.800 0.600 CB 1.112 Z: 23 29.573 1.875 0.667 0.843 1.000 0.727 CB 1.503 23 residues pruned to eliminate duplicates Z: 17 12.285 1.622 0.522 0.849 0.812 0.625 CB 1.135 15 residues pruned to eliminate duplicates Z: 11 5.704 1.571 0.393 0.767 0.700 0.600 CB 0.929 6 residues pruned to eliminate duplicates Z: 18 19.967 1.854 0.544 0.902 1.000 0.941 CB 1.206 18 residues pruned to eliminate duplicates Z: 11 3.424 1.606 0.250 0.246 0.800 0.500 CB 0.903 Z: 10 14.487 1.712 0.583 0.885 0.889 0.667 N 1.448 10 residues pruned to eliminate duplicates Z: 13 15.921 1.844 0.267 0.854 1.000 0.750 CB 1.454 13 residues pruned to eliminate duplicates Z: 13 9.392 1.602 0.301 0.818 1.000 0.833 CB 0.987 5 residues pruned to eliminate duplicates Z: 17 10.239 1.699 0.570 0.559 0.938 0.688 CB 0.967 17 residues pruned to eliminate duplicates Z: 18 17.218 1.635 0.754 0.894 0.941 0.824 CB 1.110 18 residues pruned to eliminate duplicates Z: 36 32.781 1.874 0.813 0.645 0.943 0.600 CB 1.511 36 residues pruned to eliminate duplicates Z: 8 13.942 1.760 0.600 0.779 1.000 0.857 N 1.463 8 residues pruned to eliminate duplicates Z: 9 5.146 1.440 0.589 0.839 0.750 0.625 N 0.792 Z: 8 3.947 1.551 0.596 0.829 0.857 0.571 CB 0.529 8 residues pruned to eliminate duplicates Z: 8 8.672 1.673 0.949 0.811 1.000 0.857 CB 0.766 8 residues pruned to eliminate duplicates Z: 33 24.995 1.824 0.867 0.578 0.906 0.500 CB 1.328 33 residues pruned to eliminate duplicates Z: 7 4.302 1.303 0.546 0.647 0.833 0.833 N 0.912 7 residues pruned to eliminate duplicates Z: 14 9.306 1.564 0.548 0.643 0.846 0.692 CB 1.102 14 residues pruned to eliminate duplicates Z: 20 26.093 1.861 0.980 0.861 0.789 0.368 CB 1.511 20 residues pruned to eliminate duplicates Z: 9 7.088 1.880 0.330 0.502 1.000 0.875 CB 1.000 12 residues pruned to eliminate duplicates Z: 15 17.050 1.831 0.578 0.925 0.929 0.929 CB 1.192 15 residues pruned to eliminate duplicates Z: 19 12.754 1.650 0.349 0.851 0.889 0.722 CB 1.125 19 residues pruned to eliminate duplicates Z: 7 7.550 1.682 0.394 0.738 1.000 0.667 N 1.062 6 residues pruned to eliminate duplicates Z: 11 10.822 1.701 0.412 0.895 1.000 0.900 CB 1.022 11 residues pruned to eliminate duplicates Z: 13 9.620 1.653 0.480 0.821 0.917 0.500 CB 0.937 13 residues pruned to eliminate duplicates Z: 13 13.603 1.663 0.626 0.921 1.000 0.833 CB 1.023 13 residues pruned to eliminate duplicates Z: 6 4.437 1.536 0.513 0.468 1.000 0.800 CB 0.881 Z: 35 34.017 1.860 1.029 0.624 0.941 0.588 CB 1.461 35 residues pruned to eliminate duplicates Z: 8 2.569 1.303 0.562 0.368 1.000 0.286 N 0.549 Z: 19 20.064 1.665 0.822 0.866 1.000 0.889 CB 1.141 21 residues pruned to eliminate duplicates Z: 21 8.585 1.641 0.270 0.522 0.850 0.650 CB 1.060 18 residues pruned to eliminate duplicates Z: 14 10.983 1.474 0.482 0.825 1.000 0.846 CB 1.053 14 residues pruned to eliminate duplicates Z: 10 15.953 1.792 0.612 0.926 1.000 1.000 CB 1.291 10 residues pruned to eliminate duplicates Z: 9 5.037 1.555 0.927 0.805 0.875 0.500 CB 0.521 9 residues pruned to eliminate duplicates Z: 13 12.335 1.564 0.818 0.878 1.000 0.917 CB 0.909 12 residues pruned to eliminate duplicates Z: 19 21.160 1.757 0.573 0.908 1.000 0.944 CB 1.282 19 residues pruned to eliminate duplicates Z: 21 7.488 1.660 0.418 0.398 0.750 0.450 CB 1.055 19 residues pruned to eliminate duplicates Z: 8 3.500 1.581 0.406 0.398 0.571 0.571 CB 1.159 Z: 14 5.173 1.615 0.579 0.752 0.846 0.692 CB 0.531 14 residues pruned to eliminate duplicates Z: 17 15.582 1.671 0.573 0.894 0.875 0.750 CB 1.214 19 residues pruned to eliminate duplicates Z: 18 15.266 1.651 0.367 0.918 1.000 0.706 CB 1.157 18 residues pruned to eliminate duplicates Z: 23 26.378 1.862 0.563 0.847 0.955 0.864 CB 1.503 23 residues pruned to eliminate duplicates Z: 14 10.395 1.558 0.498 0.849 1.000 0.923 CB 0.916 14 residues pruned to eliminate duplicates Z: 6 2.389 1.277 0.292 0.382 1.000 0.600 CA 0.734 Z: 9 5.703 1.628 0.316 0.484 0.875 0.500 N 1.092 Z: 15 7.538 1.824 0.535 0.423 0.786 0.500 CB 0.992 6 residues pruned to eliminate duplicates Z: 14 11.784 1.495 0.828 0.825 1.000 0.692 CB 0.903 14 residues pruned to eliminate duplicates Z: 14 12.105 1.625 0.356 0.878 1.000 0.846 CB 1.106 14 residues pruned to eliminate duplicates Z: 17 13.335 1.651 0.574 0.863 0.875 0.750 CB 1.076 17 residues pruned to eliminate duplicates Z: 13 13.251 1.640 0.461 0.874 1.000 0.833 CB 1.162 13 residues pruned to eliminate duplicates Z: 11 8.887 1.864 0.338 0.504 1.000 0.600 CB 1.122 11 residues pruned to eliminate duplicates Z: 14 9.885 1.786 0.529 0.501 0.846 0.692 CB 1.185 15 residues pruned to eliminate duplicates Z: 6 3.386 1.473 0.016 0.651 0.800 0.600 N 1.099 Z: 18 23.869 1.906 0.418 0.918 1.000 0.882 CB 1.511 18 residues pruned to eliminate duplicates Z: 12 4.975 1.670 -0.018 0.457 1.000 0.727 CB 0.955 Z: 8 5.139 1.545 0.441 0.330 1.000 0.571 CB 1.051 Z: 17 6.993 1.633 0.389 0.857 1.000 0.875 CB 0.568 17 residues pruned to eliminate duplicates Z: 7 8.971 1.554 0.447 0.882 1.000 0.833 O 1.177 7 residues pruned to eliminate duplicates 7 1.612 1.518 -0.097 0.244 0.667 0.500 N 0.967 ? Z: 6 4.442 1.748 0.432 0.743 1.000 0.800 CB 0.638 6 residues pruned to eliminate duplicates Z: 9 4.723 1.674 0.332 0.579 0.750 0.625 N 0.925 9 residues pruned to eliminate duplicates Z: 12 14.542 1.548 0.923 0.834 1.000 0.909 CB 1.104 12 residues pruned to eliminate duplicates Z: 8 4.527 1.468 0.326 0.439 0.857 0.571 CB 1.092 5 residues pruned to eliminate duplicates Z: 12 5.211 1.555 0.642 0.904 0.818 0.455 CB 0.536 12 residues pruned to eliminate duplicates Z: 32 9.864 1.542 0.499 0.426 0.839 0.516 CB 0.987 37 residues pruned to eliminate duplicates Z: 9 4.851 1.660 0.342 0.460 0.875 0.625 CB 0.917 Z: 12 21.516 1.917 0.807 0.885 0.909 0.909 CB 1.488 12 residues pruned to eliminate duplicates Z: 6 2.416 1.497 0.355 0.446 0.800 0.600 CB 0.705 Z: 10 2.354 1.541 0.270 0.263 0.667 0.556 CB 0.788 Z: 9 2.981 1.322 0.197 0.496 0.750 0.375 CB 0.892 Z: 13 9.799 1.636 0.315 0.913 1.000 1.000 CB 0.930 13 residues pruned to eliminate duplicates Z: 11 8.899 1.743 0.480 0.543 0.900 0.700 CB 1.163 11 residues pruned to eliminate duplicates Z: 7 3.131 1.223 0.460 0.763 0.833 0.667 O 0.680 Z: 17 12.700 1.660 0.445 0.701 1.000 0.750 CB 1.102 13 residues pruned to eliminate duplicates Z: 16 12.127 1.631 0.530 0.785 0.933 0.733 CB 1.046 16 residues pruned to eliminate duplicates Z: 36 30.515 1.810 0.810 0.592 0.943 0.514 CB 1.529 36 residues pruned to eliminate duplicates Z: 7 4.593 1.493 0.486 0.592 1.000 0.500 CB 0.774 Z: 8 4.284 1.475 0.651 0.565 1.000 0.714 CB 0.624 Z: 12 6.744 1.459 0.613 0.819 0.909 0.364 CB 0.721 Z: 8 4.822 1.740 0.647 0.869 1.000 0.857 CB 0.464 8 residues pruned to eliminate duplicates Z: 17 14.704 1.734 0.410 0.872 0.938 0.750 CB 1.170 17 residues pruned to eliminate duplicates Z: 8 2.036 1.472 0.605 0.694 0.714 0.429 CB 0.382 8 residues pruned to eliminate duplicates Z: 7 2.710 1.618 0.215 0.744 0.833 0.500 CB 0.543 Z: 6 4.654 1.402 0.442 0.628 1.000 0.400 CB 0.913 Z: 19 11.817 1.555 0.526 0.862 0.889 0.778 CB 0.970 19 residues pruned to eliminate duplicates Z: 6 3.302 1.141 0.599 0.609 1.000 0.800 N 0.730 Z: 12 11.369 1.591 0.623 0.880 1.000 0.636 CB 0.961 12 residues pruned to eliminate duplicates Z: 7 3.969 1.459 0.538 0.443 1.000 0.333 CB 0.766 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.645 1.525 0.274 0.294 0.800 0.800 CB 0.959 Z: 6 2.897 1.662 -0.121 0.424 1.000 0.800 CB 0.960 6 residues pruned to eliminate duplicates Z: 15 5.183 1.710 0.002 0.416 0.929 0.500 CB 0.951 12 residues pruned to eliminate duplicates Z: 6 3.045 1.491 0.858 0.227 0.800 0.400 N 0.846 Z: 25 25.367 1.863 0.636 0.687 0.958 0.708 CB 1.493 25 residues pruned to eliminate duplicates Z: 14 16.090 1.806 0.882 0.506 0.923 0.615 CA 1.413 14 residues pruned to eliminate duplicates Z: 15 14.875 1.711 0.852 0.529 0.929 0.643 N 1.314 15 residues pruned to eliminate duplicates Z: 15 10.346 1.765 0.758 0.477 0.786 0.214 N 1.161 15 residues pruned to eliminate duplicates Z: 15 14.285 1.770 0.926 0.472 0.857 0.214 CB 1.344 15 residues pruned to eliminate duplicates Z: 14 13.463 1.931 0.552 0.501 0.846 0.385 CB 1.471 14 residues pruned to eliminate duplicates Z: 28 27.024 1.860 0.750 0.615 0.926 0.444 CB 1.548 28 residues pruned to eliminate duplicates Z: 25 26.621 1.859 0.827 0.663 0.917 0.500 CB 1.500 25 residues pruned to eliminate duplicates Z: 33 29.155 1.897 0.764 0.621 0.906 0.625 CB 1.516 33 residues pruned to eliminate duplicates Z: 23 36.710 1.943 1.001 0.742 1.000 0.727 CB 1.620 23 residues pruned to eliminate duplicates Z: 24 26.672 1.902 0.906 0.693 0.870 0.696 CB 1.478 24 residues pruned to eliminate duplicates Z: 23 31.218 1.951 0.979 0.724 0.864 0.500 CB 1.631 23 residues pruned to eliminate duplicates Z: 24 30.000 1.901 0.915 0.706 0.957 0.565 CB 1.490 24 residues pruned to eliminate duplicates Z: 24 26.666 1.832 0.823 0.686 0.957 0.391 N 1.468 24 residues pruned to eliminate duplicates Z: 22 17.418 1.821 0.781 0.466 0.810 0.429 CB 1.499 22 residues pruned to eliminate duplicates Z: 24 32.325 1.918 0.965 0.690 0.957 0.609 N 1.571 24 residues pruned to eliminate duplicates Z: 23 32.829 1.922 0.878 0.727 1.000 0.636 CB 1.581 23 residues pruned to eliminate duplicates Z: 23 35.377 1.946 0.900 0.743 1.000 0.773 N 1.641 23 residues pruned to eliminate duplicates Z: 24 30.780 1.927 0.875 0.685 1.000 0.565 CB 1.499 24 residues pruned to eliminate duplicates Z: 31 29.395 1.854 0.823 0.623 0.967 0.567 CB 1.462 31 residues pruned to eliminate duplicates Z: 37 25.864 1.854 0.841 0.585 0.889 0.528 CB 1.310 43 residues pruned to eliminate duplicates Z: 33 29.510 1.903 0.924 0.641 0.875 0.469 CB 1.427 33 residues pruned to eliminate duplicates Z: 37 20.732 1.791 0.677 0.449 0.833 0.500 CB 1.454 37 residues pruned to eliminate duplicates Z: 33 28.944 1.801 0.953 0.599 0.938 0.438 CB 1.412 33 residues pruned to eliminate duplicates Z: 35 34.329 1.890 0.904 0.637 0.971 0.559 CB 1.483 35 residues pruned to eliminate duplicates 7 1.354 1.646 0.311 0.122 0.667 0.500 CB 0.618 ? Z: 6 2.102 1.650 0.033 0.469 1.000 1.000 CA 0.568 6 residues pruned to eliminate duplicates Z: 28 20.223 1.747 0.530 0.708 1.000 0.852 CB 1.205 23 residues pruned to eliminate duplicates Z: 23 19.517 1.694 0.570 0.800 1.000 0.864 CB 1.203 23 residues pruned to eliminate duplicates Z: 20 20.169 1.838 0.640 0.795 1.000 0.737 CB 1.186 26 residues pruned to eliminate duplicates Z: 19 17.387 1.842 0.639 0.757 0.889 0.889 CB 1.215 19 residues pruned to eliminate duplicates Z: 18 10.252 1.808 0.710 0.540 0.882 0.529 CB 0.877 18 residues pruned to eliminate duplicates Z: 20 18.878 1.830 0.475 0.783 1.000 0.895 CB 1.251 20 residues pruned to eliminate duplicates Z: 18 24.355 1.867 0.913 0.799 1.000 0.765 CB 1.274 27 residues pruned to eliminate duplicates Z: 20 24.442 1.771 0.727 0.941 1.000 0.947 CB 1.272 15 residues pruned to eliminate duplicates Z: 22 16.250 1.664 0.544 0.846 0.905 0.762 CB 1.134 22 residues pruned to eliminate duplicates Z: 26 19.620 1.718 0.690 0.711 1.000 0.720 CB 1.116 26 residues pruned to eliminate duplicates Z: 18 21.425 1.873 0.862 0.735 1.000 0.824 CB 1.206 18 residues pruned to eliminate duplicates Z: 23 23.435 1.799 0.715 0.789 1.000 0.682 CB 1.256 23 residues pruned to eliminate duplicates Z: 20 22.593 1.827 0.824 0.777 1.000 0.789 CB 1.218 20 residues pruned to eliminate duplicates Z: 16 24.872 1.843 1.122 0.926 1.000 0.867 CB 1.151 16 residues pruned to eliminate duplicates Z: 24 20.770 1.762 0.692 0.758 1.000 0.696 CB 1.154 24 residues pruned to eliminate duplicates Z: 24 21.103 1.754 0.647 0.828 1.000 0.696 CB 1.147 24 residues pruned to eliminate duplicates Z: 15 12.631 1.567 0.910 0.762 0.857 0.714 N 1.043 15 residues pruned to eliminate duplicates Z: 31 18.187 1.726 0.725 0.672 0.967 0.600 CB 0.985 36 residues pruned to eliminate duplicates Z: 20 22.379 1.743 0.765 0.864 1.000 0.789 CB 1.224 20 residues pruned to eliminate duplicates Z: 9 14.571 1.832 0.582 0.684 1.000 0.625 N 1.501 12 residues pruned to eliminate duplicates Z: 6 3.252 1.625 0.712 0.295 0.800 0.600 CB 0.822 6 residues pruned to eliminate duplicates Z: 9 13.481 1.842 0.605 0.740 1.000 0.500 N 1.301 11 residues pruned to eliminate duplicates Z: 6 5.223 1.570 0.717 0.364 1.000 0.200 N 1.003 6 residues pruned to eliminate duplicates Z: 6 3.117 1.354 0.658 0.297 0.800 0.600 CA 0.975 6 residues pruned to eliminate duplicates Z: 6 2.471 1.361 0.146 0.354 0.800 0.600 C 1.038 Z: 9 4.000 1.241 0.814 0.420 0.750 0.000 CB 0.910 Z: 20 12.638 1.570 0.460 0.733 0.947 0.632 CB 1.083 20 residues pruned to eliminate duplicates Z: 17 8.137 1.628 0.519 0.444 0.812 0.500 CB 1.072 17 residues pruned to eliminate duplicates Z: 16 10.337 1.728 0.391 0.672 0.867 0.667 CB 1.093 16 residues pruned to eliminate duplicates Z: 19 9.754 1.686 0.292 0.632 0.944 0.778 CB 0.988 19 residues pruned to eliminate duplicates Z: 15 12.116 1.736 0.431 0.647 1.000 0.714 CB 1.136 15 residues pruned to eliminate duplicates Z: 17 11.150 1.708 0.333 0.789 1.000 0.938 CB 0.950 17 residues pruned to eliminate duplicates Z: 19 9.710 1.604 0.463 0.634 0.944 0.667 CB 0.910 19 residues pruned to eliminate duplicates Z: 18 10.272 1.711 0.348 0.677 0.941 0.765 CB 0.975 18 residues pruned to eliminate duplicates Z: 25 11.352 1.630 0.411 0.519 0.917 0.542 CB 1.079 25 residues pruned to eliminate duplicates Z: 18 10.435 1.686 0.381 0.664 0.941 0.647 CB 0.993 18 residues pruned to eliminate duplicates Z: 17 10.706 1.670 0.385 0.698 0.938 0.875 CB 1.030 17 residues pruned to eliminate duplicates Z: 27 15.522 1.716 0.420 0.669 0.885 0.500 CB 1.208 31 residues pruned to eliminate duplicates Z: 17 10.703 1.556 0.346 0.895 0.938 0.688 CB 0.977 17 residues pruned to eliminate duplicates Z: 29 15.951 1.682 0.563 0.692 0.857 0.714 CB 1.122 29 residues pruned to eliminate duplicates Z: 24 10.702 1.682 0.431 0.525 0.783 0.522 CB 1.157 27 residues pruned to eliminate duplicates Z: 18 12.384 1.627 0.661 0.872 0.941 0.765 CB 0.861 18 residues pruned to eliminate duplicates Z: 28 10.207 1.663 0.427 0.530 0.815 0.407 CB 0.986 28 residues pruned to eliminate duplicates Z: 13 9.290 1.664 0.775 0.565 0.833 0.583 CB 1.024 13 residues pruned to eliminate duplicates Z: 17 8.645 1.650 0.692 0.466 0.938 0.500 CB 0.855 17 residues pruned to eliminate duplicates Z: 21 10.462 1.586 0.717 0.776 0.900 0.600 CB 0.748 21 residues pruned to eliminate duplicates Z: 7 4.679 1.659 0.577 0.366 0.667 0.333 CA 1.265 7 residues pruned to eliminate duplicates Z: 7 6.423 1.610 0.776 0.457 0.667 0.333 C 1.437 7 residues pruned to eliminate duplicates Z: 7 6.555 1.749 0.652 0.511 0.833 0.333 CB 1.099 7 residues pruned to eliminate duplicates Z: 7 7.710 1.750 0.484 0.610 0.833 0.667 CB 1.310 7 residues pruned to eliminate duplicates Z: 13 2.738 1.699 0.454 0.042 0.667 0.333 CB 0.886 19 residues pruned to eliminate duplicates Z: 7 4.885 1.363 1.112 0.367 0.833 0.667 N 0.958 7 residues pruned to eliminate duplicates Z: 16 14.527 1.715 0.737 0.625 0.933 0.533 CB 1.199 16 residues pruned to eliminate duplicates Z: 13 14.882 1.802 0.749 0.707 1.000 0.833 CB 1.129 13 residues pruned to eliminate duplicates Z: 14 15.464 1.789 0.780 0.634 1.000 0.769 CB 1.188 13 residues pruned to eliminate duplicates Z: 10 17.816 1.831 0.821 0.864 1.000 0.889 CB 1.305 10 residues pruned to eliminate duplicates Z: 11 8.327 1.542 0.551 0.802 1.000 0.700 CB 0.846 11 residues pruned to eliminate duplicates Z: 29 11.296 1.574 0.646 0.493 0.857 0.571 CB 0.968 28 residues pruned to eliminate duplicates Z: 10 14.058 1.705 0.739 0.873 1.000 0.889 CB 1.151 10 residues pruned to eliminate duplicates Z: 12 16.261 1.611 1.014 0.923 1.000 0.909 CB 1.061 12 residues pruned to eliminate duplicates Z: 11 15.218 1.733 0.698 0.890 0.900 0.800 CB 1.307 11 residues pruned to eliminate duplicates Z: 16 16.273 1.725 0.892 0.659 0.933 0.800 CB 1.190 16 residues pruned to eliminate duplicates Z: 15 10.992 1.805 0.098 0.580 0.929 0.714 CB 1.478 15 residues pruned to eliminate duplicates Z: 13 13.605 1.826 0.264 0.661 0.917 0.833 O 1.599 13 residues pruned to eliminate duplicates Z: 16 17.445 1.848 0.368 0.677 1.000 0.800 CB 1.514 16 residues pruned to eliminate duplicates Z: 13 13.078 1.903 0.174 0.712 0.833 0.833 N 1.672 13 residues pruned to eliminate duplicates Z: 15 14.998 1.866 0.323 0.695 0.929 0.857 CB 1.463 15 residues pruned to eliminate duplicates Z: 17 18.860 1.853 0.678 0.706 0.938 0.938 CB 1.341 17 residues pruned to eliminate duplicates Z: 21 13.945 1.857 0.330 0.762 0.900 0.750 CB 1.111 21 residues pruned to eliminate duplicates Z: 16 14.261 1.875 0.412 0.635 0.867 0.667 CB 1.414 16 residues pruned to eliminate duplicates Z: 16 19.008 1.867 0.673 0.606 0.933 0.600 CB 1.523 14 residues pruned to eliminate duplicates Z: 13 17.159 1.881 0.429 0.847 1.000 0.917 CB 1.368 13 residues pruned to eliminate duplicates Z: 16 19.292 1.820 0.569 0.804 1.000 0.800 CB 1.338 16 residues pruned to eliminate duplicates Z: 20 20.447 1.857 0.479 0.822 1.000 0.842 CB 1.293 20 residues pruned to eliminate duplicates Z: 27 20.191 1.821 0.580 0.752 1.000 0.615 CB 1.099 27 residues pruned to eliminate duplicates Z: 33 18.949 1.832 0.517 0.658 0.875 0.562 CB 1.189 34 residues pruned to eliminate duplicates Z: 20 27.332 1.770 0.985 0.890 1.000 0.526 CB 1.284 21 residues pruned to eliminate duplicates Z: 11 11.695 1.582 0.953 0.765 0.800 0.500 CB 1.183 11 residues pruned to eliminate duplicates Z: 27 12.296 1.739 0.736 0.474 0.923 0.500 CB 0.889 22 residues pruned to eliminate duplicates Z: 7 8.050 1.727 1.119 0.805 1.000 0.667 CB 0.688 7 residues pruned to eliminate duplicates Z: 21 11.378 1.729 0.700 0.529 0.900 0.600 CB 0.934 27 residues pruned to eliminate duplicates Z: 6 2.889 1.144 0.900 0.400 0.800 0.200 N 0.826 6 residues pruned to eliminate duplicates Z: 13 4.895 1.597 0.582 0.315 0.833 0.583 CB 0.823 11 residues pruned to eliminate duplicates Z: 9 4.860 1.614 0.246 0.431 1.000 0.500 N 0.917 9 residues pruned to eliminate duplicates Z: 14 9.514 2.002 0.571 0.173 0.923 0.462 CB 1.351 23 residues pruned to eliminate duplicates Z: 6 7.135 1.978 0.520 0.473 1.000 0.200 CB 1.090 6 residues pruned to eliminate duplicates Z: 13 9.908 2.020 0.623 0.236 0.917 0.333 CB 1.293 13 residues pruned to eliminate duplicates Z: 6 2.995 1.971 0.047 0.370 0.800 0.400 CB 0.933 6 residues pruned to eliminate duplicates Z: 16 7.915 1.870 0.470 0.186 0.933 0.400 CB 1.161 16 residues pruned to eliminate duplicates Z: 14 5.819 2.003 0.280 0.136 0.769 0.154 CB 1.286 13 residues pruned to eliminate duplicates Z: 6 5.796 1.481 0.712 0.699 0.800 0.200 N 1.066 6 residues pruned to eliminate duplicates Z: 21 6.363 1.768 0.513 0.105 0.750 0.250 CB 1.173 19 residues pruned to eliminate duplicates Z: 10 6.319 1.641 0.281 0.744 0.889 0.778 CB 0.906 10 residues pruned to eliminate duplicates Z: 11 8.863 1.660 0.510 0.745 1.000 0.500 CB 0.899 11 residues pruned to eliminate duplicates Z: 22 12.469 1.881 0.421 0.356 1.000 0.667 CB 1.190 23 residues pruned to eliminate duplicates Z: 10 8.688 1.700 0.376 0.840 1.000 0.778 CB 0.924 10 residues pruned to eliminate duplicates Z: 10 8.198 1.673 0.443 0.726 1.000 0.667 CB 0.923 10 residues pruned to eliminate duplicates Z: 9 8.722 1.678 0.601 0.734 1.000 0.750 CB 0.930 9 residues pruned to eliminate duplicates Z: 30 10.622 1.739 0.468 0.376 0.828 0.483 CB 1.067 30 residues pruned to eliminate duplicates Z: 18 9.722 1.761 0.380 0.571 0.765 0.529 CB 1.184 18 residues pruned to eliminate duplicates Z: 28 11.514 1.839 0.422 0.312 0.889 0.444 CB 1.174 28 residues pruned to eliminate duplicates Z: 25 11.287 1.779 0.395 0.434 0.792 0.542 CB 1.257 19 residues pruned to eliminate duplicates Z: 6 4.015 1.483 0.629 0.451 0.800 0.800 CA 0.977 6 residues pruned to eliminate duplicates Z: 14 8.025 1.788 0.538 0.536 0.692 0.308 CB 1.128 15 residues pruned to eliminate duplicates Z: 6 5.905 1.542 0.537 0.709 0.800 0.400 CB 1.152 6 residues pruned to eliminate duplicates Z: 7 6.400 1.432 0.587 0.748 1.000 0.667 N 0.921 7 residues pruned to eliminate duplicates Z: 7 4.255 1.393 0.280 0.706 0.833 0.333 N 0.969 7 residues pruned to eliminate duplicates Z: 14 7.990 1.616 0.513 0.390 0.846 0.538 CB 1.204 9 residues pruned to eliminate duplicates Z: 9 7.835 1.585 0.732 0.592 1.000 0.375 CB 0.924 9 residues pruned to eliminate duplicates Z: 14 8.568 1.677 0.698 0.320 0.846 0.231 CB 1.203 12 residues pruned to eliminate duplicates Z: 6 7.041 1.547 0.566 0.457 1.000 0.400 N 1.359 6 residues pruned to eliminate duplicates Z: 8 5.842 1.480 0.605 0.478 0.857 0.571 CA 1.109 8 residues pruned to eliminate duplicates Z: 17 9.894 1.711 0.570 0.490 0.875 0.625 CB 1.062 17 residues pruned to eliminate duplicates Z: 18 10.344 1.662 0.569 0.452 0.882 0.588 CB 1.146 18 residues pruned to eliminate duplicates Z: 10 6.545 1.675 0.650 0.377 0.889 0.444 CB 1.013 10 residues pruned to eliminate duplicates Z: 15 9.923 1.749 0.578 0.519 0.786 0.357 CB 1.200 15 residues pruned to eliminate duplicates Z: 16 9.618 1.722 0.363 0.544 0.933 0.667 CB 1.086 16 residues pruned to eliminate duplicates Z: 9 8.298 1.677 0.415 0.513 1.000 0.375 CB 1.221 9 residues pruned to eliminate duplicates Z: 7 6.731 1.648 0.311 0.688 0.833 0.333 N 1.285 7 residues pruned to eliminate duplicates Z: 10 8.683 1.681 0.212 0.734 1.000 0.444 CB 1.151 10 residues pruned to eliminate duplicates Z: 11 15.103 1.738 0.785 0.801 0.900 0.600 CB 1.315 11 residues pruned to eliminate duplicates Z: 25 12.731 1.597 0.691 0.534 0.750 0.375 CB 1.241 25 residues pruned to eliminate duplicates Z: 9 9.837 1.663 1.089 0.526 0.750 0.375 CB 1.301 9 residues pruned to eliminate duplicates Z: 18 10.119 1.619 0.503 0.669 0.882 0.529 CB 0.978 22 residues pruned to eliminate duplicates Z: 11 12.156 1.647 0.756 0.922 0.900 0.700 CB 1.039 11 residues pruned to eliminate duplicates Z: 12 14.707 1.655 0.806 0.830 0.909 0.727 N 1.228 12 residues pruned to eliminate duplicates Z: 16 15.705 1.661 0.723 0.721 0.933 0.467 N 1.243 13 residues pruned to eliminate duplicates Z: 17 14.043 1.662 0.658 0.881 0.875 0.688 CB 1.054 19 residues pruned to eliminate duplicates Z: 15 14.349 1.658 0.605 0.902 1.000 0.714 CB 1.028 15 residues pruned to eliminate duplicates Z: 24 12.434 1.629 0.591 0.466 0.913 0.652 CB 1.135 27 residues pruned to eliminate duplicates Z: 18 15.832 1.664 0.651 0.851 0.882 0.647 CB 1.172 18 residues pruned to eliminate duplicates Z: 34 15.379 1.682 0.544 0.557 0.909 0.667 CB 1.073 34 residues pruned to eliminate duplicates Z: 33 14.514 1.675 0.566 0.538 0.875 0.562 CB 1.077 33 residues pruned to eliminate duplicates 251 residues left after pruning, divided into chains as follows: A: 15 B: 51 C: 25 D: 9 E: 31 F: 27 G: 16 H: 77 CC for partial structure against native data = 32.35 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.431, Connect. = 0.688 for dens.mod. cycle 1 = 0.300, Contrast = 0.511, Connect. = 0.717 for dens.mod. cycle 2 = 0.300, Contrast = 0.594, Connect. = 0.748 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.750 for dens.mod. cycle 4 = 0.300, Contrast = 0.614, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.617, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.622, Connect. = 0.759 for dens.mod. cycle 7 = 0.300, Contrast = 0.623, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.624, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.624, Connect. = 0.762 for dens.mod. cycle 10 TimeTaking 42.82