++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:48:29 on 15 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: ./1vp7-3.0-parrot-noncs/1vp7-3.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vp7-3.0-parrot-noncs/1vp7-3.0-parrot-noncs.ins Phases from ./1vp7-3.0-parrot-noncs/1vp7-3.0-parrot-noncs.phi Native data from ./1vp7-3.0-parrot-noncs/1vp7-3.0-parrot-noncs.hkl Listing output to ./1vp7-3.0-parrot-noncs/1vp7-3.0-parrot-noncs.lst Phases output to ./1vp7-3.0-parrot-noncs/1vp7-3.0-parrot-noncs.phs Poly-Ala trace output to ./1vp7-3.0-parrot-noncs/1vp7-3.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 6 2 2 Allowed origin shift code: 10 14741 Reflections read from file ./1vp7-3.0-parrot-noncs/1vp7-3.0-parrot-noncs.phi 14741 Reflections read from file ./1vp7-3.0-parrot-noncs/1vp7-3.0-parrot-noncs.hkl 14741 Unique data, highest resolution = 3.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000397h^2 +0.000397k^2 -0.000116l^2 +0.000000kl +0.000000hl +0.000397hk 34 Reflections with d > 3.200 and 0 in range 3.200 > d > 3.000 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 105 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 16 Extra Fourier layers will be generated <|E^2-1|> = 0.784 = 0.300, Contrast = 0.359, Connect. = 0.575 for dens.mod. cycle 1 = 0.300, Contrast = 0.538, Connect. = 0.651 for dens.mod. cycle 2 = 0.300, Contrast = 0.685, Connect. = 0.689 for dens.mod. cycle 3 = 0.300, Contrast = 0.734, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.756, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.771, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.781, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.787, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.793, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.796, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1322 peaks > 0.5 sigma used to seed fragment search Space for about 750 unique residues taking solvent into account 301 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 20.420 1.787 0.975 0.913 1.000 0.867 CB 1.057 B: 27 28.225 1.858 0.881 0.936 0.962 0.808 CB 1.147 16 residues pruned to eliminate duplicates C: 16 22.732 1.900 0.743 0.908 0.933 0.933 O 1.348 D: 18 18.926 1.880 0.674 0.901 0.882 0.765 CB 1.180 17 residues pruned to eliminate duplicates E: 19 19.689 1.668 0.846 0.868 0.944 0.500 CB 1.166 5 residues pruned to eliminate duplicates F: 18 17.843 1.682 0.905 0.872 0.882 0.706 CB 1.115 G: 15 13.383 1.763 0.662 0.830 0.929 0.643 CB 0.988 14 residues pruned to eliminate duplicates H: 14 23.592 1.860 0.851 0.921 1.000 1.000 O 1.338 8 residues pruned to eliminate duplicates I: 10 8.758 1.735 0.674 0.883 0.667 0.556 O 1.090 J: 10 3.904 1.655 -0.040 0.455 0.889 0.556 CB 0.965 K: 18 19.927 1.753 0.858 0.922 0.882 0.529 CB 1.182 18 residues pruned to eliminate duplicates L: 15 18.326 1.710 1.029 0.864 1.000 0.714 CB 1.035 M: 9 5.995 1.679 0.454 0.567 0.875 0.500 N 0.930 N: 10 14.590 1.743 0.721 0.883 1.000 0.667 O 1.173 O: 12 10.912 1.710 0.563 0.664 0.818 0.364 O 1.293 P: 26 21.568 1.787 0.589 0.915 0.960 0.800 CB 1.118 26 residues pruned to eliminate duplicates Q: 14 7.176 1.610 0.283 0.497 0.769 0.692 CB 1.257 R: 20 19.229 1.821 0.850 0.893 0.842 0.684 CB 1.116 20 residues pruned to eliminate duplicates S: 13 13.969 1.845 0.697 0.848 0.917 0.500 CB 1.042 13 residues pruned to eliminate duplicates T: 19 12.557 1.695 0.484 0.863 0.778 0.556 CB 1.109 19 residues pruned to eliminate duplicates U: 15 11.692 1.745 0.706 0.805 0.714 0.500 CB 1.126 7 residues pruned to eliminate duplicates V: 10 4.128 1.719 0.374 0.584 0.556 0.222 CB 0.967 6 residues pruned to eliminate duplicates W: 18 11.910 1.712 0.654 0.815 0.824 0.529 CB 0.942 18 residues pruned to eliminate duplicates X: 6 3.737 1.625 0.257 0.462 0.600 0.600 CA 1.417 Y: 29 15.563 1.825 0.541 0.701 0.714 0.393 CB 1.220 25 residues pruned to eliminate duplicates Z: 9 2.972 1.386 0.533 0.345 0.750 0.375 CB 0.781 Z: 6 4.854 1.591 0.806 0.462 0.800 0.400 N 0.982 Z: 17 11.753 1.539 0.838 0.788 0.875 0.500 CB 0.922 Z: 24 16.519 1.626 0.699 0.772 0.870 0.609 O 1.127 24 residues pruned to eliminate duplicates Z: 15 17.971 1.777 0.780 0.788 0.929 0.786 CB 1.270 15 residues pruned to eliminate duplicates Z: 10 15.713 1.673 0.750 0.894 1.000 0.889 O 1.283 5 residues pruned to eliminate duplicates Z: 21 20.583 1.695 0.992 0.822 0.850 0.600 CB 1.213 21 residues pruned to eliminate duplicates Z: 20 21.832 1.904 0.581 0.936 1.000 0.895 CB 1.158 20 residues pruned to eliminate duplicates Z: 10 10.732 1.538 0.775 0.786 0.889 0.667 O 1.146 9 residues pruned to eliminate duplicates Z: 16 10.879 1.507 0.717 0.762 0.800 0.600 CB 1.076 16 residues pruned to eliminate duplicates Z: 13 15.350 1.797 0.584 0.895 0.917 0.833 O 1.217 Z: 19 17.989 1.836 0.581 0.837 0.889 0.556 CB 1.229 19 residues pruned to eliminate duplicates Z: 12 11.163 1.680 0.567 0.876 0.818 0.727 O 1.136 16 residues pruned to eliminate duplicates Z: 14 11.482 1.760 0.311 0.853 1.000 0.769 O 1.019 14 residues pruned to eliminate duplicates Z: 18 20.215 1.776 0.857 0.877 0.882 0.647 CB 1.223 16 residues pruned to eliminate duplicates Z: 6 3.644 1.559 0.431 0.290 0.800 0.600 CB 1.155 6 1.469 1.416 0.046 0.620 0.600 0.400 CB 0.660 ? Z: 27 20.356 1.812 0.550 0.919 0.923 0.692 CB 1.085 27 residues pruned to eliminate duplicates Z: 24 27.714 1.702 0.906 0.898 1.000 0.696 CB 1.274 24 residues pruned to eliminate duplicates Z: 14 12.352 1.752 0.486 0.780 0.846 0.538 CB 1.215 7 residues pruned to eliminate duplicates Z: 8 8.557 1.572 0.845 0.606 0.857 0.571 N 1.177 Z: 16 10.063 1.723 0.394 0.451 0.867 0.467 CB 1.312 22 residues pruned to eliminate duplicates Z: 12 18.903 1.863 0.701 0.908 1.000 1.000 O 1.278 14 residues pruned to eliminate duplicates Z: 7 4.820 1.703 0.473 0.871 0.833 0.833 CB 0.686 4 residues pruned to eliminate duplicates Z: 40 30.603 1.771 0.849 0.899 0.949 0.564 CB 1.128 40 residues pruned to eliminate duplicates Z: 11 4.465 1.673 0.244 0.483 0.600 0.600 CB 1.149 13 residues pruned to eliminate duplicates 6 1.513 1.573 0.497 0.686 0.600 0.600 CB 0.404 ? Z: 17 9.667 1.646 0.599 0.478 0.750 0.438 N 1.252 17 residues pruned to eliminate duplicates Z: 22 21.452 1.726 0.647 0.861 0.952 0.619 O 1.271 22 residues pruned to eliminate duplicates Z: 10 3.619 1.368 0.413 0.397 0.778 0.556 N 0.895 Z: 7 5.056 1.673 0.446 0.663 0.500 0.167 N 1.466 7 residues pruned to eliminate duplicates 8 1.716 1.341 0.544 0.308 0.429 0.286 O 0.905 ? 6 1.517 1.180 0.474 0.355 0.600 0.600 CB 0.760 ? Z: 6 9.197 1.611 1.053 0.608 0.800 0.800 CB 1.403 Z: 22 22.890 1.825 0.770 0.874 0.952 0.810 CB 1.181 22 residues pruned to eliminate duplicates Z: 12 8.023 1.468 0.490 0.627 0.818 0.545 CB 1.199 8 1.480 1.413 0.001 0.192 0.714 0.143 CB 0.800 ? Z: 7 3.931 1.440 0.195 0.463 0.833 0.500 C 1.163 Z: 10 10.531 1.540 0.393 0.798 1.000 0.667 O 1.261 10 residues pruned to eliminate duplicates Z: 7 6.154 1.603 0.721 0.408 0.833 0.500 O 1.204 6 residues pruned to eliminate duplicates Z: 9 7.370 1.613 0.681 0.709 0.875 0.500 N 0.908 10 residues pruned to eliminate duplicates Z: 12 12.581 1.679 0.457 0.887 0.909 0.818 O 1.230 5 residues pruned to eliminate duplicates Z: 18 15.528 1.841 0.656 0.871 0.882 0.765 CB 1.021 18 residues pruned to eliminate duplicates Z: 15 12.784 1.644 0.689 0.882 0.929 0.786 CB 0.959 15 residues pruned to eliminate duplicates Z: 13 17.507 1.704 0.896 0.844 1.000 0.500 CB 1.164 14 residues pruned to eliminate duplicates Z: 6 3.944 1.584 0.406 0.296 1.000 0.600 N 0.995 Z: 11 12.885 1.641 0.574 0.884 1.000 0.900 O 1.139 11 residues pruned to eliminate duplicates Z: 14 13.299 1.511 0.714 0.845 1.000 0.538 CB 1.059 Z: 19 18.427 1.710 0.862 0.882 0.833 0.500 CB 1.184 19 residues pruned to eliminate duplicates Z: 26 24.540 1.821 0.664 0.679 0.960 0.520 CB 1.431 26 residues pruned to eliminate duplicates Z: 7 4.077 1.529 0.492 0.453 0.667 0.500 CB 1.147 Z: 7 4.326 1.488 0.106 0.743 0.833 0.833 C 1.037 7 residues pruned to eliminate duplicates Z: 19 16.408 1.643 0.767 0.804 0.833 0.500 CB 1.225 10 residues pruned to eliminate duplicates Z: 13 11.496 1.697 0.708 0.707 0.917 0.583 CB 1.035 13 residues pruned to eliminate duplicates Z: 13 6.955 1.542 0.824 0.558 0.667 0.417 CB 1.012 13 residues pruned to eliminate duplicates Z: 13 17.271 1.844 0.618 0.934 1.000 1.000 O 1.165 12 residues pruned to eliminate duplicates Z: 16 10.212 1.559 0.672 0.788 0.933 0.733 O 0.842 13 residues pruned to eliminate duplicates Z: 9 12.103 1.824 0.755 0.776 0.750 0.375 N 1.398 9 residues pruned to eliminate duplicates Z: 11 3.237 1.525 0.436 0.276 0.500 0.400 CB 1.205 Z: 14 7.691 1.532 0.624 0.359 0.846 0.385 CB 1.181 Z: 15 17.798 1.705 0.714 0.890 0.929 0.643 CB 1.260 15 residues pruned to eliminate duplicates Z: 8 3.744 1.558 0.354 0.315 0.857 0.429 CB 0.960 Z: 8 8.493 1.732 0.711 0.836 1.000 0.714 CB 0.811 8 residues pruned to eliminate duplicates Z: 10 9.175 1.682 0.779 0.854 0.778 0.556 CB 0.971 10 residues pruned to eliminate duplicates Z: 8 9.326 1.633 0.969 0.864 0.857 0.571 CB 0.938 Z: 6 2.686 1.380 0.144 0.641 0.800 0.800 N 0.833 Z: 11 12.831 1.766 0.750 0.755 0.800 0.700 O 1.308 11 residues pruned to eliminate duplicates Z: 17 16.622 1.611 0.910 0.836 0.875 0.750 CB 1.156 17 residues pruned to eliminate duplicates Z: 9 4.346 1.537 0.569 0.479 0.750 0.500 CB 0.867 Z: 6 5.579 1.468 0.548 0.831 0.800 0.600 CB 1.031 Z: 6 2.069 1.535 0.073 0.289 1.000 0.600 CB 0.711 6 residues pruned to eliminate duplicates Z: 24 26.835 1.812 0.894 0.898 1.000 0.609 CB 1.167 24 residues pruned to eliminate duplicates Z: 15 8.073 1.586 0.365 0.624 0.857 0.500 CB 1.035 15 residues pruned to eliminate duplicates Z: 11 10.265 1.762 0.473 0.426 0.900 0.400 O 1.501 Z: 6 5.044 1.497 0.500 0.441 0.800 0.400 N 1.334 Z: 14 14.566 1.773 0.653 0.774 0.846 0.615 O 1.279 14 residues pruned to eliminate duplicates Z: 16 19.157 1.796 0.885 0.852 0.867 0.533 CB 1.247 14 residues pruned to eliminate duplicates Z: 12 3.334 1.540 0.444 0.708 0.636 0.636 CB 0.588 12 residues pruned to eliminate duplicates Z: 19 22.130 1.746 0.934 0.885 0.889 0.778 CB 1.255 19 residues pruned to eliminate duplicates Z: 9 2.666 1.273 0.592 0.411 0.750 0.500 N 0.681 Z: 6 3.784 1.546 0.425 0.294 0.800 0.600 O 1.210 Z: 11 11.819 1.765 0.459 0.537 0.900 0.700 CB 1.555 11 residues pruned to eliminate duplicates Z: 14 12.940 1.636 0.507 0.725 1.000 0.615 CB 1.188 14 residues pruned to eliminate duplicates Z: 6 3.113 1.673 0.145 0.383 0.600 0.400 N 1.372 Z: 16 16.337 1.826 0.550 0.904 0.933 0.867 CB 1.137 16 residues pruned to eliminate duplicates Z: 15 9.395 1.568 0.446 0.462 0.929 0.500 N 1.240 7 residues pruned to eliminate duplicates Z: 10 2.602 1.393 0.871 0.205 0.556 0.333 CB 0.850 Z: 7 3.709 1.502 0.603 0.340 0.833 0.333 N 0.898 Z: 9 4.289 1.454 0.328 0.668 0.750 0.625 CB 0.897 11 residues pruned to eliminate duplicates Z: 7 2.347 1.518 0.050 0.247 0.667 0.500 N 1.208 Z: 8 4.345 1.499 0.583 0.321 0.714 0.429 O 1.180 Z: 15 15.369 1.738 0.515 0.886 0.929 0.786 CB 1.213 15 residues pruned to eliminate duplicates Z: 12 11.435 1.831 0.490 0.553 0.909 0.727 CB 1.320 12 residues pruned to eliminate duplicates Z: 15 21.956 1.781 0.902 0.920 1.000 0.429 CB 1.220 15 residues pruned to eliminate duplicates Z: 16 24.225 1.797 1.027 0.913 1.000 0.867 CB 1.215 16 residues pruned to eliminate duplicates Z: 17 18.064 1.679 0.698 0.916 0.938 0.562 O 1.193 Z: 8 2.228 1.508 -0.256 0.231 0.857 0.286 CB 1.198 Z: 16 9.017 1.537 0.371 0.630 0.867 0.467 CB 1.129 16 residues pruned to eliminate duplicates Z: 11 4.721 1.496 0.403 0.515 0.800 0.500 CB 0.875 Z: 9 8.653 1.501 0.396 0.806 1.000 0.750 O 1.117 Z: 9 2.210 1.431 0.723 0.219 0.750 0.375 N 0.587 Z: 6 4.420 1.335 0.407 0.541 1.000 0.600 CB 1.011 14 residues pruned to eliminate duplicates Z: 15 19.398 1.740 0.651 0.910 1.000 0.786 CB 1.280 15 residues pruned to eliminate duplicates Z: 6 3.497 1.496 0.279 0.582 0.600 0.200 CB 1.260 Z: 8 9.838 1.688 0.621 0.812 0.857 0.714 O 1.208 8 residues pruned to eliminate duplicates Z: 12 6.997 1.500 0.202 0.569 0.909 0.818 N 1.205 9 residues pruned to eliminate duplicates Z: 10 16.533 1.868 0.716 0.910 1.000 1.000 O 1.219 10 residues pruned to eliminate duplicates Z: 12 5.291 1.506 0.308 0.503 0.818 0.455 CB 0.987 Z: 14 7.649 1.456 0.424 0.770 0.846 0.538 CB 0.952 14 residues pruned to eliminate duplicates Z: 15 13.637 1.590 0.535 0.894 1.000 0.786 CB 1.071 15 residues pruned to eliminate duplicates Z: 8 6.827 1.554 0.466 0.841 0.857 0.714 CB 0.985 Z: 7 5.145 1.652 0.574 0.490 0.833 0.333 CB 0.979 Z: 28 21.545 1.745 0.767 0.673 0.926 0.556 CB 1.239 28 residues pruned to eliminate duplicates Z: 12 5.181 1.509 0.404 0.486 0.727 0.636 N 1.028 12 residues pruned to eliminate duplicates Z: 19 14.667 1.719 0.717 0.653 0.833 0.222 N 1.219 19 residues pruned to eliminate duplicates Z: 26 8.475 1.527 0.368 0.391 0.800 0.400 CB 1.138 Z: 33 23.119 1.806 0.797 0.566 0.906 0.438 CB 1.304 41 residues pruned to eliminate duplicates Z: 8 6.049 1.516 0.635 0.508 1.000 0.429 CB 0.915 Z: 10 14.208 1.780 0.642 0.891 1.000 1.000 O 1.165 10 residues pruned to eliminate duplicates Z: 13 16.922 1.790 0.870 0.862 0.833 0.583 CB 1.286 13 residues pruned to eliminate duplicates Z: 9 8.242 1.733 0.901 0.894 0.875 0.875 CB 0.726 9 residues pruned to eliminate duplicates Z: 9 3.892 1.583 0.192 0.341 0.750 0.375 CB 1.156 Z: 11 5.841 1.550 0.606 0.500 0.900 0.500 CB 0.825 11 residues pruned to eliminate duplicates Z: 31 18.603 1.742 0.801 0.737 0.833 0.433 CB 1.050 31 residues pruned to eliminate duplicates Z: 6 2.389 1.462 0.093 0.495 1.000 0.600 CB 0.672 Z: 18 20.407 1.688 0.784 0.884 0.941 0.529 CB 1.262 17 residues pruned to eliminate duplicates Z: 8 3.369 1.377 0.178 0.280 0.857 0.571 C 1.174 6 0.912 1.318 0.348 0.286 0.600 0.600 CB 0.487 ? Z: 16 6.883 1.671 0.223 0.387 0.733 0.200 N 1.337 16 residues pruned to eliminate duplicates Z: 8 2.184 1.343 0.382 0.275 0.714 0.286 N 0.804 8 1.939 1.549 0.234 0.195 0.857 0.286 CB 0.644 ? Z: 16 11.729 1.525 0.566 0.841 0.867 0.600 O 1.091 16 residues pruned to eliminate duplicates Z: 22 17.063 1.715 0.644 0.772 0.810 0.476 CB 1.282 22 residues pruned to eliminate duplicates Z: 10 3.441 1.454 0.084 0.261 0.889 0.556 CB 1.076 Z: 6 2.261 1.395 0.273 0.517 0.600 0.400 CB 0.933 Z: 22 16.027 1.614 0.654 0.866 0.905 0.667 CB 1.060 30 residues pruned to eliminate duplicates Z: 14 12.204 1.446 0.686 0.804 1.000 0.692 CB 1.065 Z: 7 4.275 1.439 0.197 0.522 1.000 0.667 CB 0.991 Z: 11 4.252 1.631 0.310 0.491 0.600 0.300 CB 1.059 11 residues pruned to eliminate duplicates Z: 7 5.419 1.379 0.436 0.791 0.833 0.667 O 1.038 7 residues pruned to eliminate duplicates Z: 7 5.358 1.636 0.225 0.584 0.833 0.333 CB 1.207 41 residues pruned to eliminate duplicates Z: 11 4.922 1.327 0.614 0.809 0.700 0.500 CB 0.793 Z: 7 4.161 1.424 0.562 0.857 1.000 0.833 CB 0.563 Z: 6 2.784 1.177 0.503 0.423 1.000 0.800 CB 0.762 Z: 8 3.897 1.589 0.431 0.487 0.857 0.571 N 0.766 6 1.607 1.411 0.216 0.294 0.600 0.400 CB 0.879 ? Z: 21 11.573 1.484 0.438 0.841 0.950 0.700 O 0.952 21 residues pruned to eliminate duplicates 291 residues left after pruning, divided into chains as follows: A: 61 B: 19 C: 14 D: 6 E: 6 F: 14 G: 69 H: 23 I: 13 J: 44 K: 12 L: 10 CC for partial structure against native data = 40.23 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.579, Connect. = 0.637 for dens.mod. cycle 1 = 0.300, Contrast = 0.689, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.807, Connect. = 0.714 for dens.mod. cycle 3 = 0.300, Contrast = 0.818, Connect. = 0.718 for dens.mod. cycle 4 = 0.300, Contrast = 0.825, Connect. = 0.721 for dens.mod. cycle 5 = 0.300, Contrast = 0.823, Connect. = 0.724 for dens.mod. cycle 6 = 0.300, Contrast = 0.822, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.819, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.816, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.814, Connect. = 0.730 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 750 unique residues taking solvent into account 260 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 31 30.173 1.954 0.678 0.871 0.933 0.700 CB 1.314 B: 15 10.990 1.787 1.007 0.864 0.786 0.500 CB 0.764 C: 22 22.523 1.932 0.776 0.889 0.952 0.905 CB 1.083 15 residues pruned to eliminate duplicates D: 15 7.814 1.783 0.298 0.253 0.786 0.571 CB 1.525 E: 22 24.893 1.928 0.685 0.912 1.000 0.810 CB 1.184 22 residues pruned to eliminate duplicates F: 15 24.187 1.950 0.732 0.913 1.000 0.786 CB 1.354 G: 28 20.112 1.817 0.584 0.525 0.889 0.556 CB 1.476 H: 34 21.213 1.941 0.487 0.513 0.879 0.636 CB 1.437 38 residues pruned to eliminate duplicates I: 14 16.802 1.766 0.599 0.854 0.923 0.769 CB 1.321 9 residues pruned to eliminate duplicates J: 11 11.634 1.795 0.490 0.841 0.900 0.700 CB 1.140 K: 39 30.432 1.937 0.453 0.929 0.974 0.868 CB 1.260 42 residues pruned to eliminate duplicates L: 13 9.206 1.557 0.748 0.817 0.917 0.667 CB 0.809 11 residues pruned to eliminate duplicates M: 18 25.891 2.003 0.708 0.856 0.941 0.765 O 1.438 18 residues pruned to eliminate duplicates N: 21 12.543 1.861 0.351 0.412 0.850 0.500 CB 1.440 21 residues pruned to eliminate duplicates O: 20 22.394 1.812 0.841 0.928 1.000 0.842 CB 1.079 15 residues pruned to eliminate duplicates P: 16 7.220 1.612 0.341 0.323 0.933 0.400 CB 1.124 16 residues pruned to eliminate duplicates Q: 13 14.338 2.044 0.662 0.360 0.833 0.667 O 1.700 14 residues pruned to eliminate duplicates R: 22 15.601 1.839 0.693 0.802 0.714 0.619 CB 1.176 22 residues pruned to eliminate duplicates S: 7 6.562 1.892 0.779 0.460 0.667 0.667 CB 1.244 7 residues pruned to eliminate duplicates T: 16 13.298 1.921 0.456 0.917 1.000 0.867 CB 0.867 16 residues pruned to eliminate duplicates U: 7 7.204 1.830 0.231 0.423 1.000 0.333 CB 1.413 7 residues pruned to eliminate duplicates V: 34 22.946 1.967 0.493 0.538 0.909 0.576 CB 1.441 34 residues pruned to eliminate duplicates W: 11 10.212 1.907 0.225 0.902 1.000 1.000 CB 0.986 11 residues pruned to eliminate duplicates X: 6 6.119 1.686 0.632 0.690 0.800 0.400 N 1.045 Y: 15 4.281 1.562 0.401 0.435 0.643 0.571 CB 0.870 15 residues pruned to eliminate duplicates Z: 13 15.261 1.930 0.728 0.455 1.000 0.750 O 1.383 13 residues pruned to eliminate duplicates Z: 22 21.722 1.779 0.600 0.900 0.952 0.905 CB 1.248 Z: 35 33.060 1.929 0.708 0.865 0.912 0.706 CB 1.382 31 residues pruned to eliminate duplicates Z: 31 33.525 1.880 0.847 0.889 0.900 0.633 CB 1.411 31 residues pruned to eliminate duplicates Z: 7 5.003 1.648 0.497 0.368 0.667 0.333 O 1.431 Z: 6 4.625 1.705 0.217 0.299 1.000 0.600 O 1.249 Z: 15 20.131 1.970 0.693 0.910 1.000 0.857 CB 1.144 14 residues pruned to eliminate duplicates Z: 19 16.576 1.725 0.638 0.828 0.833 0.667 CB 1.250 8 residues pruned to eliminate duplicates Z: 11 3.063 1.669 0.535 0.164 0.500 0.300 CB 1.138 11 residues pruned to eliminate duplicates Z: 9 13.631 1.983 0.697 0.837 0.875 0.750 O 1.224 9 residues pruned to eliminate duplicates Z: 11 9.313 1.919 0.509 0.904 1.000 0.900 CB 0.724 Z: 15 14.263 1.693 0.625 0.888 0.857 0.714 CB 1.165 Z: 9 3.752 1.652 0.473 0.415 0.750 0.250 CB 0.794 Z: 12 7.447 1.815 0.394 0.542 0.818 0.545 CB 1.040 12 residues pruned to eliminate duplicates Z: 21 18.441 1.737 0.491 0.880 0.950 0.800 CB 1.214 21 residues pruned to eliminate duplicates Z: 31 38.849 1.969 0.917 0.923 0.967 0.767 CB 1.366 33 residues pruned to eliminate duplicates Z: 6 4.396 1.638 0.933 0.836 1.000 1.000 CB 0.465 Z: 12 18.602 1.890 0.610 0.875 1.000 0.818 CB 1.340 12 residues pruned to eliminate duplicates Z: 7 9.954 1.658 0.946 0.618 0.833 0.833 CB 1.351 Z: 8 5.699 1.606 0.574 0.681 0.714 0.143 CB 1.010 Z: 6 3.057 1.413 0.116 0.472 0.800 0.800 CB 1.115 Z: 11 11.765 1.801 0.387 0.883 0.900 0.600 O 1.197 Z: 31 31.351 1.866 0.834 0.927 0.933 0.467 CB 1.257 31 residues pruned to eliminate duplicates Z: 13 15.809 1.716 0.642 0.856 1.000 0.417 CB 1.195 13 residues pruned to eliminate duplicates Z: 6 2.679 1.446 -0.117 0.539 1.000 0.600 CB 0.902 Z: 20 17.070 1.908 0.596 0.866 0.947 0.789 CB 0.994 20 residues pruned to eliminate duplicates Z: 57 30.649 1.939 0.719 0.647 0.893 0.571 CB 1.200 56 residues pruned to eliminate duplicates Z: 12 10.257 1.476 0.610 0.895 0.818 0.727 CB 1.140 Z: 21 13.964 1.599 0.563 0.875 0.950 0.550 CB 0.957 13 residues pruned to eliminate duplicates Z: 19 21.363 1.827 0.837 0.809 0.889 0.722 CB 1.289 19 residues pruned to eliminate duplicates Z: 7 5.775 1.692 0.222 0.725 0.833 0.667 O 1.117 7 residues pruned to eliminate duplicates Z: 19 21.032 1.921 0.562 0.879 0.944 0.667 CB 1.268 19 residues pruned to eliminate duplicates Z: 9 2.862 1.496 0.328 0.398 0.750 0.375 CB 0.756 Z: 7 2.365 1.837 0.025 0.837 1.000 0.833 CB 0.383 Z: 27 32.406 1.950 0.741 0.905 0.962 0.846 CB 1.385 27 residues pruned to eliminate duplicates Z: 6 3.460 1.472 0.260 0.435 1.000 0.400 N 0.892 Z: 34 17.917 1.778 0.760 0.832 0.788 0.394 CB 0.950 34 residues pruned to eliminate duplicates Z: 8 3.145 1.640 -0.165 0.531 0.714 0.571 N 1.179 Z: 13 10.305 1.665 0.675 0.831 0.833 0.667 CB 0.962 Z: 7 3.619 1.872 0.573 0.651 0.833 0.833 CB 0.523 Z: 9 6.931 1.503 0.335 0.650 0.875 0.375 CB 1.214 Z: 10 7.886 1.610 0.679 0.797 0.778 0.556 CB 0.964 10 residues pruned to eliminate duplicates Z: 13 9.519 1.683 0.240 0.725 0.917 0.667 N 1.173 8 residues pruned to eliminate duplicates Z: 44 20.856 1.886 0.553 0.571 0.814 0.395 CB 1.245 44 residues pruned to eliminate duplicates Z: 24 16.621 1.702 0.459 0.810 0.913 0.739 CB 1.167 24 residues pruned to eliminate duplicates Z: 12 5.114 1.559 0.229 0.344 0.818 0.545 N 1.166 Z: 16 4.830 1.517 0.358 0.334 0.733 0.333 CB 0.990 Z: 6 3.926 1.522 0.178 0.295 1.000 0.400 N 1.232 Z: 9 10.821 1.614 0.717 0.812 0.875 0.875 O 1.203 Z: 8 5.345 1.760 0.618 0.369 0.714 0.571 CB 1.144 Z: 8 5.089 1.692 0.179 0.537 1.000 0.714 CB 0.930 Z: 34 26.889 1.820 0.804 0.918 0.848 0.485 CB 1.185 31 residues pruned to eliminate duplicates Z: 7 4.518 1.648 0.267 0.702 0.667 0.333 CB 1.103 Z: 7 4.439 1.723 0.474 0.518 0.667 0.500 CB 1.051 7 residues pruned to eliminate duplicates Z: 19 20.656 1.707 0.704 0.838 1.000 0.833 CB 1.251 17 residues pruned to eliminate duplicates Z: 8 5.619 1.471 0.730 0.871 1.000 0.857 CB 0.609 8 residues pruned to eliminate duplicates Z: 7 8.219 1.573 0.510 0.626 1.000 0.667 CB 1.254 Z: 8 7.885 1.677 0.600 0.882 1.000 0.857 CB 0.803 Z: 6 2.749 1.403 0.488 0.484 0.800 0.600 N 0.748 Z: 8 3.044 1.401 0.118 0.525 0.857 0.714 CB 0.836 Z: 6 5.655 1.815 0.358 0.858 1.000 1.000 CB 0.755 Z: 9 6.126 1.665 -0.001 0.548 1.000 0.750 C 1.242 Z: 9 3.865 1.584 0.053 0.379 0.875 0.750 N 1.065 5 residues pruned to eliminate duplicates Z: 8 7.728 1.531 0.441 0.807 1.000 1.000 CB 1.014 8 residues pruned to eliminate duplicates Z: 6 5.181 1.603 0.403 0.594 1.000 0.400 CB 0.942 6 residues pruned to eliminate duplicates 6 1.441 1.346 0.093 0.589 0.600 0.400 N 0.670 ? Z: 9 5.337 1.543 0.403 0.398 0.875 0.250 N 1.109 Z: 10 10.484 1.717 0.665 0.798 0.889 0.222 CB 1.059 7 residues pruned to eliminate duplicates Z: 15 7.823 1.988 0.558 0.842 0.929 0.786 CB 0.542 15 residues pruned to eliminate duplicates Z: 7 3.638 1.550 0.260 0.378 0.833 0.500 CB 1.039 Z: 6 3.237 1.323 0.552 0.397 0.800 0.600 N 0.983 Z: 11 9.537 1.729 0.839 0.874 0.800 0.400 CB 0.862 11 residues pruned to eliminate duplicates Z: 8 6.421 1.607 0.197 0.764 1.000 0.714 CB 0.998 Z: 8 4.200 1.704 0.219 0.429 0.714 0.571 O 1.151 8 residues pruned to eliminate duplicates Z: 30 20.684 1.756 0.725 0.876 0.897 0.655 CB 1.028 30 residues pruned to eliminate duplicates Z: 6 3.034 1.475 0.375 0.553 0.600 0.600 CB 1.059 Z: 7 4.498 1.507 0.490 0.703 0.833 0.333 CB 0.816 Z: 9 4.075 1.521 0.342 0.468 0.625 0.250 N 1.166 Z: 27 24.623 1.757 0.679 0.911 1.000 0.769 CB 1.160 26 residues pruned to eliminate duplicates Z: 7 3.468 1.366 0.446 0.588 0.833 0.500 CB 0.791 Z: 15 9.280 1.794 0.218 0.589 0.786 0.143 CB 1.327 15 residues pruned to eliminate duplicates Z: 7 3.274 1.249 0.801 0.382 0.833 0.333 N 0.809 Z: 16 10.265 1.835 0.418 0.549 0.733 0.467 CB 1.325 16 residues pruned to eliminate duplicates Z: 7 3.353 1.526 0.038 0.713 1.000 0.833 N 0.712 Z: 9 5.357 1.751 0.109 0.457 0.875 0.625 O 1.164 Z: 9 7.683 1.760 0.293 0.717 0.875 0.500 CB 1.121 9 residues pruned to eliminate duplicates Z: 9 3.076 1.567 0.499 0.478 0.625 0.375 CB 0.757 Z: 13 5.351 1.459 0.272 0.405 0.750 0.667 O 1.227 11 residues pruned to eliminate duplicates Z: 9 4.983 1.511 0.472 0.451 0.875 0.625 N 0.951 Z: 17 13.673 1.652 0.781 0.860 0.938 0.625 CB 0.911 17 residues pruned to eliminate duplicates Z: 9 4.670 1.354 0.547 0.437 0.875 0.625 CB 0.962 7 1.180 1.581 0.580 0.524 0.667 0.500 CB 0.283 ? 6 1.778 1.455 -0.101 0.475 1.000 0.400 N 0.624 ? Z: 6 3.036 1.878 0.459 0.847 1.000 0.800 CB 0.368 Z: 11 3.867 1.312 0.161 0.459 0.900 0.400 CB 0.930 8 residues pruned to eliminate duplicates Z: 12 6.053 1.438 0.492 0.455 0.727 0.636 N 1.226 7 residues pruned to eliminate duplicates Z: 6 3.091 1.426 0.270 0.529 1.000 0.400 CB 0.742 Z: 6 2.156 1.569 0.319 0.438 0.600 0.400 N 0.828 Z: 9 3.063 1.474 0.428 0.196 0.625 0.375 CB 1.184 Z: 7 5.395 1.619 0.209 0.615 0.833 0.667 N 1.211 Z: 12 5.736 1.674 0.324 0.538 0.909 0.364 CB 0.827 Z: 9 2.861 1.389 0.372 0.385 0.750 0.375 CB 0.800 Z: 7 6.528 1.508 0.434 0.647 0.833 0.500 CB 1.289 7 residues pruned to eliminate duplicates Z: 8 9.760 1.640 0.810 0.560 1.000 0.857 CB 1.173 6 residues pruned to eliminate duplicates 6 1.232 1.197 0.362 0.286 0.600 0.400 CB 0.716 ? 6 1.848 1.173 0.192 0.660 0.800 0.800 CB 0.637 ? Z: 8 3.303 1.300 0.533 0.327 0.857 0.857 CB 0.883 Z: 14 2.946 1.475 0.160 0.227 0.769 0.308 CB 0.855 5 residues pruned to eliminate duplicates Z: 6 3.517 1.350 0.555 0.480 0.800 0.600 CB 0.955 Z: 6 4.044 1.690 0.948 0.858 0.800 0.600 CB 0.506 Using tripeptides from previous cycle as seeds Z: 16 17.483 1.758 0.545 0.852 1.000 0.733 O 1.230 16 residues pruned to eliminate duplicates Z: 12 8.427 1.787 0.692 0.605 0.727 0.545 O 1.046 12 residues pruned to eliminate duplicates Z: 13 10.802 1.657 0.689 0.504 0.833 0.167 O 1.333 13 residues pruned to eliminate duplicates Z: 16 9.093 1.758 0.509 0.426 0.667 0.200 O 1.434 12 residues pruned to eliminate duplicates Z: 17 11.180 1.724 0.388 0.820 0.812 0.688 CB 1.089 17 residues pruned to eliminate duplicates Z: 15 9.741 1.744 0.315 0.671 0.786 0.714 CB 1.234 16 residues pruned to eliminate duplicates Z: 13 8.629 1.759 0.339 0.804 0.917 0.833 O 0.885 13 residues pruned to eliminate duplicates Z: 15 17.680 1.803 0.669 0.744 1.000 0.643 CB 1.263 15 residues pruned to eliminate duplicates Z: 16 17.137 1.791 0.476 0.814 0.933 0.533 CB 1.365 16 residues pruned to eliminate duplicates Z: 12 10.125 1.786 0.742 0.625 0.818 0.182 CB 1.066 12 residues pruned to eliminate duplicates Z: 14 19.095 1.857 0.641 0.848 1.000 0.538 CB 1.290 14 residues pruned to eliminate duplicates Z: 18 13.366 1.706 0.670 0.682 0.882 0.647 CB 1.091 18 residues pruned to eliminate duplicates Z: 8 5.781 1.849 0.634 0.404 0.714 0.286 CB 1.120 8 residues pruned to eliminate duplicates Z: 10 9.030 1.919 0.380 0.551 0.778 0.444 N 1.390 10 residues pruned to eliminate duplicates Z: 13 10.912 1.919 0.556 0.458 0.750 0.583 CB 1.468 13 residues pruned to eliminate duplicates Z: 9 7.364 1.598 0.504 0.613 0.875 0.750 O 1.113 9 residues pruned to eliminate duplicates Z: 14 8.010 1.717 0.186 0.403 0.846 0.385 CB 1.428 14 residues pruned to eliminate duplicates Z: 6 5.228 1.904 0.032 0.486 0.800 0.400 O 1.509 6 residues pruned to eliminate duplicates Z: 27 20.573 1.833 0.734 0.672 0.846 0.577 CB 1.280 27 residues pruned to eliminate duplicates Z: 26 12.400 1.703 0.681 0.486 0.720 0.560 CB 1.220 26 residues pruned to eliminate duplicates Z: 33 21.975 1.856 0.611 0.651 0.906 0.781 CB 1.245 33 residues pruned to eliminate duplicates Z: 15 9.073 1.864 0.513 0.608 0.857 0.643 CB 0.906 15 residues pruned to eliminate duplicates Z: 19 23.972 1.953 0.857 0.815 1.000 0.667 CB 1.185 19 residues pruned to eliminate duplicates Z: 33 27.441 1.950 0.530 0.802 0.906 0.875 O 1.378 33 residues pruned to eliminate duplicates Z: 22 17.576 1.966 0.500 0.697 0.810 0.619 CB 1.342 22 residues pruned to eliminate duplicates Z: 16 25.554 2.119 0.835 0.784 0.933 0.800 CB 1.416 16 residues pruned to eliminate duplicates Z: 18 22.232 2.043 0.671 0.843 0.941 0.765 CB 1.249 18 residues pruned to eliminate duplicates Z: 44 24.620 1.841 0.670 0.641 0.814 0.558 CB 1.315 44 residues pruned to eliminate duplicates Z: 18 23.642 2.024 0.735 0.782 0.941 0.706 CB 1.353 18 residues pruned to eliminate duplicates Z: 20 26.051 1.983 0.728 0.802 0.947 0.842 CB 1.414 20 residues pruned to eliminate duplicates Z: 13 23.199 1.906 1.013 0.738 1.000 0.583 N 1.410 13 residues pruned to eliminate duplicates Z: 14 16.331 2.027 0.822 0.595 0.769 0.538 CB 1.456 14 residues pruned to eliminate duplicates Z: 21 28.385 2.046 0.738 0.769 0.950 0.850 CB 1.480 21 residues pruned to eliminate duplicates Z: 19 33.376 2.064 0.794 0.864 1.000 0.778 CB 1.559 19 residues pruned to eliminate duplicates Z: 18 30.480 2.032 0.763 0.845 1.000 0.765 CB 1.534 18 residues pruned to eliminate duplicates Z: 20 30.705 2.077 0.741 0.928 1.000 0.947 CB 1.364 20 residues pruned to eliminate duplicates Z: 10 11.949 1.871 0.652 0.485 0.889 0.778 CB 1.471 10 residues pruned to eliminate duplicates Z: 21 18.321 1.927 0.694 0.715 0.850 0.600 CB 1.215 21 residues pruned to eliminate duplicates Z: 25 34.437 1.976 0.877 0.883 0.958 0.500 CB 1.431 25 residues pruned to eliminate duplicates Z: 20 26.321 1.942 1.040 0.854 0.895 0.316 CB 1.258 20 residues pruned to eliminate duplicates Z: 26 22.297 1.986 0.680 0.748 0.840 0.400 CB 1.275 26 residues pruned to eliminate duplicates Z: 25 25.388 1.933 0.877 0.804 0.875 0.458 CB 1.252 25 residues pruned to eliminate duplicates Z: 32 26.926 1.943 0.735 0.778 0.968 0.645 CB 1.160 32 residues pruned to eliminate duplicates Z: 27 20.913 1.932 0.730 0.733 0.808 0.231 CB 1.232 27 residues pruned to eliminate duplicates Z: 32 24.174 1.879 0.788 0.780 0.871 0.419 CB 1.159 32 residues pruned to eliminate duplicates Z: 21 17.770 1.784 0.604 0.801 0.800 0.450 CB 1.334 21 residues pruned to eliminate duplicates Z: 28 29.412 1.928 0.951 0.847 0.852 0.370 CB 1.312 28 residues pruned to eliminate duplicates Z: 29 27.420 1.988 0.775 0.777 0.857 0.536 CB 1.342 29 residues pruned to eliminate duplicates Z: 15 13.632 1.778 0.545 0.705 0.786 0.357 CB 1.402 15 residues pruned to eliminate duplicates Z: 12 11.257 1.853 0.549 0.743 0.727 0.455 CB 1.308 12 residues pruned to eliminate duplicates Z: 16 13.981 1.764 0.545 0.665 0.867 0.400 O 1.312 16 residues pruned to eliminate duplicates Z: 14 11.109 1.807 0.350 0.714 0.846 0.538 O 1.230 14 residues pruned to eliminate duplicates Z: 18 16.680 1.801 0.558 0.798 0.882 0.529 CB 1.259 18 residues pruned to eliminate duplicates Z: 18 9.616 1.649 0.513 0.603 0.765 0.412 CB 1.109 18 residues pruned to eliminate duplicates Z: 33 21.114 1.836 0.845 0.763 0.844 0.469 CB 1.034 33 residues pruned to eliminate duplicates Z: 19 11.861 1.706 0.551 0.476 0.889 0.389 CB 1.217 19 residues pruned to eliminate duplicates Z: 15 12.792 1.746 0.615 0.628 0.786 0.429 CB 1.368 15 residues pruned to eliminate duplicates Z: 13 10.371 1.683 0.543 0.570 0.833 0.417 O 1.293 13 residues pruned to eliminate duplicates Z: 26 15.214 1.704 0.449 0.628 0.920 0.440 CB 1.187 28 residues pruned to eliminate duplicates Z: 18 17.699 1.678 0.684 0.852 0.941 0.706 CB 1.194 18 residues pruned to eliminate duplicates Z: 23 14.624 1.701 0.509 0.677 0.864 0.500 N 1.195 23 residues pruned to eliminate duplicates Z: 15 12.208 1.791 0.348 0.600 0.857 0.214 N 1.432 15 residues pruned to eliminate duplicates Z: 17 13.782 1.764 0.456 0.643 0.938 0.562 N 1.252 17 residues pruned to eliminate duplicates Z: 24 17.855 1.768 0.546 0.786 0.826 0.522 CB 1.282 24 residues pruned to eliminate duplicates Z: 18 18.524 1.805 0.621 0.832 0.941 0.412 CB 1.225 18 residues pruned to eliminate duplicates Z: 17 20.420 1.743 0.773 0.827 0.938 0.562 CB 1.328 17 residues pruned to eliminate duplicates Z: 29 14.811 1.638 0.459 0.629 0.857 0.393 CB 1.210 29 residues pruned to eliminate duplicates Z: 7 5.716 1.541 0.852 0.513 0.667 0.333 O 1.211 Z: 18 18.207 1.833 0.433 0.828 0.882 0.824 CB 1.435 27 residues pruned to eliminate duplicates Z: 24 21.406 1.651 0.628 0.818 0.957 0.739 CB 1.318 24 residues pruned to eliminate duplicates Z: 11 6.678 1.635 0.295 0.530 0.900 0.300 CB 1.076 11 residues pruned to eliminate duplicates Z: 26 16.792 1.716 0.437 0.752 0.880 0.600 CB 1.237 26 residues pruned to eliminate duplicates Z: 14 5.890 1.559 0.496 0.218 0.769 0.308 O 1.268 10 residues pruned to eliminate duplicates Z: 11 5.398 1.541 0.384 0.690 0.800 0.700 O 0.841 14 residues pruned to eliminate duplicates Z: 10 3.962 1.448 0.386 0.802 0.778 0.444 CB 0.649 10 residues pruned to eliminate duplicates Z: 13 5.270 1.543 0.256 0.527 0.750 0.417 CB 1.019 11 residues pruned to eliminate duplicates Z: 9 7.653 1.451 0.740 0.856 1.000 0.750 CB 0.791 9 residues pruned to eliminate duplicates Z: 6 4.455 1.498 0.793 0.505 1.000 0.600 CB 0.738 6 residues pruned to eliminate duplicates Z: 8 2.258 1.352 0.298 0.104 0.857 0.286 N 0.940 Z: 7 4.105 1.517 0.118 0.486 1.000 0.333 CB 1.002 7 residues pruned to eliminate duplicates Z: 13 14.680 1.727 0.684 0.922 1.000 1.000 CB 1.024 12 residues pruned to eliminate duplicates Z: 13 12.403 1.717 0.676 0.919 0.917 0.833 CB 0.957 13 residues pruned to eliminate duplicates Z: 12 9.465 1.792 0.503 0.750 0.727 0.545 CB 1.166 12 residues pruned to eliminate duplicates Z: 11 10.981 1.879 0.652 0.773 0.700 0.700 CB 1.255 11 residues pruned to eliminate duplicates Z: 10 12.980 1.875 0.605 0.719 0.889 0.556 CB 1.327 10 residues pruned to eliminate duplicates Z: 11 9.874 1.821 0.548 0.596 0.800 0.500 CB 1.263 11 residues pruned to eliminate duplicates Z: 11 6.493 1.711 0.308 0.437 0.700 0.500 N 1.399 11 residues pruned to eliminate duplicates Z: 13 8.510 1.749 0.386 0.591 0.750 0.417 CB 1.239 13 residues pruned to eliminate duplicates Z: 17 9.282 1.705 0.414 0.536 0.812 0.500 CB 1.143 17 residues pruned to eliminate duplicates Z: 20 14.029 1.612 0.607 0.667 0.895 0.263 CB 1.190 20 residues pruned to eliminate duplicates Z: 20 8.767 1.654 0.549 0.548 0.737 0.474 CB 1.016 20 residues pruned to eliminate duplicates Z: 11 11.833 1.756 0.525 0.828 0.800 0.600 CB 1.316 11 residues pruned to eliminate duplicates Z: 16 9.551 1.999 0.241 0.366 0.800 0.400 CB 1.435 16 residues pruned to eliminate duplicates Z: 6 10.449 2.049 0.352 0.445 1.000 0.600 O 1.784 6 residues pruned to eliminate duplicates Z: 16 12.063 1.939 0.388 0.331 0.933 0.467 CB 1.492 16 residues pruned to eliminate duplicates Z: 31 18.437 1.843 0.445 0.546 0.900 0.533 CB 1.343 24 residues pruned to eliminate duplicates Z: 7 3.813 1.362 0.556 0.417 1.000 0.667 N 0.801 7 residues pruned to eliminate duplicates Z: 16 11.925 1.905 0.341 0.363 0.933 0.733 O 1.496 16 residues pruned to eliminate duplicates Z: 26 14.296 1.857 0.450 0.349 0.880 0.600 CB 1.423 26 residues pruned to eliminate duplicates Z: 16 8.877 1.880 0.367 0.200 0.867 0.467 O 1.469 16 residues pruned to eliminate duplicates Z: 19 17.507 1.978 0.568 0.486 0.889 0.556 CB 1.519 19 residues pruned to eliminate duplicates Z: 22 17.267 1.960 0.474 0.544 0.905 0.619 CB 1.381 22 residues pruned to eliminate duplicates Z: 25 23.514 2.009 0.629 0.619 0.875 0.750 CB 1.499 25 residues pruned to eliminate duplicates Z: 22 16.002 1.877 0.452 0.470 0.857 0.619 CB 1.542 22 residues pruned to eliminate duplicates Z: 18 9.989 1.784 0.443 0.574 0.706 0.412 CB 1.242 18 residues pruned to eliminate duplicates Z: 27 22.862 1.990 0.583 0.621 0.923 0.654 CB 1.375 27 residues pruned to eliminate duplicates Z: 29 26.815 1.999 0.656 0.674 0.929 0.714 CB 1.404 29 residues pruned to eliminate duplicates Z: 28 22.430 1.996 0.691 0.616 0.889 0.556 CB 1.290 28 residues pruned to eliminate duplicates Z: 27 24.469 1.999 0.622 0.678 0.923 0.615 CB 1.361 27 residues pruned to eliminate duplicates Z: 25 13.841 1.920 0.606 0.561 0.667 0.375 CB 1.295 25 residues pruned to eliminate duplicates Z: 12 16.953 1.935 1.341 0.897 0.909 0.182 CB 0.889 12 residues pruned to eliminate duplicates Z: 54 27.681 1.959 0.597 0.585 0.887 0.585 CB 1.263 54 residues pruned to eliminate duplicates Z: 23 20.009 1.983 0.577 0.736 0.864 0.273 CB 1.278 23 residues pruned to eliminate duplicates Z: 21 18.548 1.982 0.681 0.730 0.850 0.300 CB 1.190 21 residues pruned to eliminate duplicates Z: 29 15.449 1.960 0.723 0.577 0.750 0.464 CB 1.070 29 residues pruned to eliminate duplicates Z: 25 16.302 1.984 0.636 0.618 0.833 0.458 CB 1.101 25 residues pruned to eliminate duplicates Z: 15 7.934 2.067 0.377 0.445 0.714 0.429 CB 1.104 15 residues pruned to eliminate duplicates Z: 27 12.837 1.975 0.532 0.538 0.654 0.346 CB 1.225 27 residues pruned to eliminate duplicates Z: 9 4.255 1.948 0.764 0.246 0.500 0.125 CB 1.174 9 residues pruned to eliminate duplicates Z: 52 28.407 1.941 0.497 0.591 0.863 0.549 CB 1.454 52 residues pruned to eliminate duplicates Z: 40 24.308 1.995 0.486 0.629 0.872 0.590 CB 1.334 40 residues pruned to eliminate duplicates Z: 15 12.524 2.026 0.376 0.498 0.786 0.286 CB 1.532 15 residues pruned to eliminate duplicates Z: 25 16.740 1.877 0.523 0.502 0.875 0.458 CB 1.363 25 residues pruned to eliminate duplicates Z: 18 15.101 1.969 0.539 0.555 0.824 0.529 CB 1.391 18 residues pruned to eliminate duplicates Z: 39 26.070 2.001 0.550 0.650 0.868 0.553 CB 1.365 39 residues pruned to eliminate duplicates Z: 31 19.697 1.954 0.707 0.647 0.767 0.433 CB 1.225 31 residues pruned to eliminate duplicates Z: 13 16.309 1.758 0.854 0.788 0.917 0.667 CB 1.224 13 residues pruned to eliminate duplicates Z: 24 17.393 2.030 0.664 0.716 0.783 0.565 CB 1.129 24 residues pruned to eliminate duplicates Z: 21 16.018 1.961 0.587 0.685 0.800 0.500 CB 1.214 21 residues pruned to eliminate duplicates Z: 9 6.043 1.801 1.013 0.597 0.875 0.625 CB 0.614 9 residues pruned to eliminate duplicates Z: 15 11.119 1.677 0.840 0.573 0.929 0.286 CB 0.966 15 residues pruned to eliminate duplicates Z: 16 8.956 1.614 0.527 0.431 0.800 0.467 CB 1.260 16 residues pruned to eliminate duplicates Z: 17 15.970 1.855 0.814 0.765 0.875 0.438 CB 1.072 17 residues pruned to eliminate duplicates Z: 19 14.742 1.894 0.701 0.686 0.778 0.389 CB 1.169 19 residues pruned to eliminate duplicates Z: 25 13.367 1.753 0.528 0.611 0.917 0.542 CB 1.000 25 residues pruned to eliminate duplicates Z: 16 13.035 1.804 0.780 0.664 0.933 0.667 CB 0.965 16 residues pruned to eliminate duplicates Z: 13 7.241 1.749 0.302 0.531 0.750 0.333 CB 1.187 13 residues pruned to eliminate duplicates Z: 49 31.266 1.957 0.604 0.707 0.958 0.625 CB 1.243 49 residues pruned to eliminate duplicates Z: 47 26.683 1.916 0.759 0.763 0.848 0.435 CB 1.090 47 residues pruned to eliminate duplicates Z: 55 26.398 1.915 0.672 0.615 0.907 0.611 CB 1.109 55 residues pruned to eliminate duplicates Z: 61 41.231 1.947 0.658 0.757 0.983 0.733 CB 1.334 61 residues pruned to eliminate duplicates Z: 28 28.461 1.868 0.836 0.835 0.963 0.667 CB 1.242 28 residues pruned to eliminate duplicates Z: 17 13.809 1.790 0.839 0.641 0.875 0.312 CB 1.050 17 residues pruned to eliminate duplicates Z: 16 10.903 1.723 0.517 0.582 0.800 0.400 CB 1.244 16 residues pruned to eliminate duplicates Z: 8 4.247 1.518 0.472 0.586 0.571 0.429 CB 1.157 8 residues pruned to eliminate duplicates Z: 26 14.343 1.758 0.744 0.684 0.800 0.520 CB 0.987 26 residues pruned to eliminate duplicates Z: 18 14.415 1.671 0.528 0.851 0.941 0.706 CB 1.077 18 residues pruned to eliminate duplicates Z: 12 3.989 1.649 0.182 0.258 0.636 0.455 CB 1.279 12 residues pruned to eliminate duplicates Z: 24 16.201 1.842 0.393 0.726 0.826 0.565 CB 1.300 24 residues pruned to eliminate duplicates Z: 10 7.913 1.751 0.392 0.714 0.778 0.667 O 1.146 10 residues pruned to eliminate duplicates Z: 11 11.139 1.845 0.469 0.637 0.800 0.500 CB 1.429 11 residues pruned to eliminate duplicates Z: 16 12.852 1.732 0.635 0.628 0.867 0.600 CB 1.199 16 residues pruned to eliminate duplicates Z: 14 13.640 1.790 0.492 0.795 0.846 0.692 CB 1.293 15 residues pruned to eliminate duplicates Z: 17 18.098 1.709 0.664 0.867 0.875 0.500 CB 1.329 17 residues pruned to eliminate duplicates Z: 11 15.864 1.811 0.671 0.823 0.900 0.800 CB 1.392 11 residues pruned to eliminate duplicates Z: 17 18.703 1.726 0.693 0.883 0.938 0.562 CB 1.233 17 residues pruned to eliminate duplicates Z: 7 7.058 1.900 0.264 0.373 1.000 0.667 O 1.375 8 residues pruned to eliminate duplicates Z: 7 4.418 1.640 0.229 0.471 0.833 0.333 N 1.106 7 residues pruned to eliminate duplicates 7 1.508 1.706 -0.012 0.310 0.667 0.333 O 0.677 ? Z: 7 3.281 1.864 -0.121 0.401 1.000 0.833 O 0.908 7 residues pruned to eliminate duplicates Z: 12 7.442 1.856 -0.047 0.633 1.000 0.909 O 1.119 20 residues pruned to eliminate duplicates Z: 12 15.029 1.789 0.768 0.818 0.909 0.636 O 1.196 15 residues pruned to eliminate duplicates Z: 16 16.970 1.741 0.549 0.913 0.933 0.667 O 1.233 13 residues pruned to eliminate duplicates Z: 16 19.151 1.761 0.554 0.908 1.000 0.667 CB 1.283 17 residues pruned to eliminate duplicates Z: 16 18.174 1.719 0.652 0.905 0.933 0.667 O 1.260 15 residues pruned to eliminate duplicates Z: 15 16.697 1.660 0.829 0.880 0.929 0.500 O 1.146 15 residues pruned to eliminate duplicates Z: 11 14.252 1.776 0.693 0.832 0.900 0.600 N 1.251 11 residues pruned to eliminate duplicates Z: 13 14.520 1.774 0.736 0.824 0.917 0.750 CB 1.121 13 residues pruned to eliminate duplicates Z: 14 12.821 1.726 0.718 0.794 0.846 0.692 CB 1.095 14 residues pruned to eliminate duplicates Z: 10 10.125 1.656 0.709 0.669 0.778 0.444 O 1.312 9 residues pruned to eliminate duplicates Z: 14 11.018 1.771 0.345 0.832 0.923 0.462 CB 1.043 14 residues pruned to eliminate duplicates Z: 21 13.559 1.766 0.429 0.619 0.850 0.650 O 1.263 21 residues pruned to eliminate duplicates Z: 22 15.627 1.730 0.377 0.682 0.952 0.571 CB 1.271 22 residues pruned to eliminate duplicates Z: 7 3.883 1.482 0.469 0.574 0.667 0.167 CB 1.017 7 residues pruned to eliminate duplicates Z: 12 6.873 1.671 0.554 0.697 0.636 0.364 CB 1.048 Z: 7 7.288 1.759 0.189 0.886 1.000 1.000 CB 1.026 7 residues pruned to eliminate duplicates Z: 14 7.629 1.612 0.094 0.528 0.923 0.692 CB 1.265 7 residues pruned to eliminate duplicates Z: 12 9.811 1.509 0.545 0.911 1.000 0.909 CB 0.899 14 residues pruned to eliminate duplicates Z: 11 8.080 1.558 0.718 0.808 0.800 0.700 CB 0.912 21 residues pruned to eliminate duplicates Z: 16 14.034 1.511 0.864 0.887 1.000 0.800 CB 0.927 19 residues pruned to eliminate duplicates Z: 13 8.988 1.502 0.920 0.793 0.833 0.500 CB 0.835 13 residues pruned to eliminate duplicates Z: 16 9.576 1.448 0.676 0.687 0.933 0.600 CB 0.920 16 residues pruned to eliminate duplicates Z: 17 7.913 1.485 0.512 0.686 0.812 0.562 CB 0.915 17 residues pruned to eliminate duplicates Z: 18 9.204 1.528 0.569 0.728 0.882 0.529 CB 0.859 18 residues pruned to eliminate duplicates Z: 13 6.216 1.560 0.723 0.577 0.750 0.333 CB 0.827 13 residues pruned to eliminate duplicates Z: 10 5.038 1.549 0.334 0.236 0.889 0.444 N 1.242 2 residues pruned to eliminate duplicates Z: 16 13.274 1.676 0.564 0.910 1.000 0.933 CB 0.928 16 residues pruned to eliminate duplicates Z: 12 3.481 1.454 -0.092 0.386 0.909 0.364 CB 0.987 12 residues pruned to eliminate duplicates Z: 6 2.232 1.660 0.363 0.270 0.600 0.000 CB 0.954 6 residues pruned to eliminate duplicates Z: 7 4.946 1.476 0.386 0.650 1.000 0.667 CB 0.858 7 residues pruned to eliminate duplicates Z: 16 10.881 1.647 0.564 0.802 1.000 0.800 CB 0.838 16 residues pruned to eliminate duplicates Z: 14 14.170 1.549 0.646 0.705 1.000 0.462 CB 1.279 14 residues pruned to eliminate duplicates Z: 14 9.443 1.627 0.618 0.621 0.769 0.615 O 1.153 14 residues pruned to eliminate duplicates Z: 16 9.063 1.540 0.517 0.676 0.867 0.533 CB 0.983 32 residues pruned to eliminate duplicates Z: 7 6.897 1.657 0.804 0.645 0.833 0.167 CB 0.987 7 residues pruned to eliminate duplicates Z: 12 9.558 1.686 0.313 0.624 0.909 0.455 CB 1.274 12 residues pruned to eliminate duplicates Z: 19 11.260 1.621 0.548 0.793 0.944 0.667 CB 0.866 19 residues pruned to eliminate duplicates Z: 8 4.843 1.670 0.111 0.610 0.857 0.571 CB 1.037 8 residues pruned to eliminate duplicates Z: 6 8.297 1.766 0.831 0.598 0.800 0.600 CB 1.306 Z: 29 21.100 1.674 0.646 0.894 0.964 0.786 CB 1.077 35 residues pruned to eliminate duplicates Z: 12 10.643 1.687 0.420 0.790 0.909 0.636 CB 1.142 12 residues pruned to eliminate duplicates Z: 16 10.532 1.611 0.616 0.641 0.867 0.267 CB 1.056 16 residues pruned to eliminate duplicates Z: 20 8.520 1.671 0.524 0.468 0.632 0.105 CB 1.255 20 residues pruned to eliminate duplicates Z: 21 8.449 1.583 0.536 0.498 0.650 0.550 CB 1.199 21 residues pruned to eliminate duplicates Z: 7 5.270 1.745 0.720 0.640 0.500 0.333 N 1.258 7 residues pruned to eliminate duplicates Z: 25 11.100 1.613 0.637 0.565 0.750 0.333 CB 1.074 25 residues pruned to eliminate duplicates Z: 15 8.136 1.740 0.459 0.612 0.786 0.286 CB 0.981 15 residues pruned to eliminate duplicates Z: 8 7.878 1.787 0.280 0.802 0.857 0.857 CB 1.166 8 residues pruned to eliminate duplicates Z: 12 10.918 1.679 0.569 0.595 0.909 0.545 CB 1.256 12 residues pruned to eliminate duplicates Z: 15 12.152 1.728 0.489 0.625 0.929 0.643 CB 1.208 15 residues pruned to eliminate duplicates Z: 23 15.745 1.726 0.672 0.645 0.909 0.545 CB 1.117 23 residues pruned to eliminate duplicates Z: 22 13.078 1.673 0.572 0.543 0.857 0.476 CB 1.214 22 residues pruned to eliminate duplicates Z: 26 14.267 1.712 0.411 0.587 0.840 0.400 CB 1.293 26 residues pruned to eliminate duplicates Z: 29 13.410 1.707 0.532 0.633 0.714 0.286 CB 1.198 29 residues pruned to eliminate duplicates Z: 17 11.262 1.824 0.487 0.646 0.750 0.250 CB 1.208 17 residues pruned to eliminate duplicates Z: 12 7.683 1.646 0.625 0.598 0.727 0.273 CB 1.085 12 residues pruned to eliminate duplicates Z: 25 16.144 1.711 0.656 0.683 0.833 0.417 CB 1.180 25 residues pruned to eliminate duplicates Z: 39 16.132 1.689 0.444 0.654 0.868 0.553 CB 1.070 39 residues pruned to eliminate duplicates Z: 19 21.634 1.774 0.720 0.902 0.944 0.611 CB 1.262 19 residues pruned to eliminate duplicates Z: 11 7.211 1.558 0.349 0.829 0.900 0.800 CB 0.907 11 residues pruned to eliminate duplicates Z: 19 18.279 1.714 0.677 0.868 0.944 0.722 CB 1.160 19 residues pruned to eliminate duplicates Z: 9 3.244 1.530 0.177 0.250 0.750 0.375 CB 1.133 Z: 9 3.907 1.187 0.532 0.787 0.875 0.750 O 0.675 Z: 7 3.801 1.313 0.458 0.847 0.667 0.500 CB 0.902 7 residues pruned to eliminate duplicates Z: 9 3.860 1.127 0.377 0.837 1.000 0.625 CB 0.658 9 residues pruned to eliminate duplicates Z: 7 4.510 1.338 0.304 0.864 0.833 0.833 CB 0.929 7 residues pruned to eliminate duplicates Z: 7 2.972 1.524 0.120 0.396 0.833 0.500 N 0.952 7 residues pruned to eliminate duplicates Z: 11 4.754 1.439 0.140 0.589 0.900 0.700 N 0.935 310 residues left after pruning, divided into chains as follows: A: 7 B: 61 C: 29 D: 15 E: 24 F: 24 G: 16 H: 119 I: 6 J: 9 CC for partial structure against native data = 43.47 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.581, Connect. = 0.639 for dens.mod. cycle 1 = 0.300, Contrast = 0.680, Connect. = 0.680 for dens.mod. cycle 2 = 0.300, Contrast = 0.800, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.806, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.815, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.810, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.812, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.806, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.807, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.802, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1329 peaks > 0.5 sigma used to seed fragment search Space for about 750 unique residues taking solvent into account 254 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 17.007 1.627 0.850 0.855 0.938 0.562 CB 1.112 B: 10 6.445 1.592 0.581 0.735 0.778 0.778 O 0.888 C: 32 29.197 2.027 0.699 0.669 0.903 0.645 CB 1.442 10 residues pruned to eliminate duplicates D: 6 10.343 1.930 0.567 0.819 0.800 0.800 CB 1.449 6 residues pruned to eliminate duplicates E: 17 11.404 1.848 0.109 0.446 0.938 0.750 O 1.569 9 residues pruned to eliminate duplicates F: 7 4.194 1.823 0.475 0.362 0.833 0.833 CB 0.887 G: 20 24.310 1.921 0.505 0.946 1.000 0.947 CB 1.334 20 residues pruned to eliminate duplicates H: 14 16.802 1.887 0.604 0.894 1.000 0.846 CB 1.105 I: 13 5.726 1.907 0.195 0.289 0.833 0.500 CB 1.104 13 residues pruned to eliminate duplicates J: 18 20.396 1.899 0.914 0.862 0.941 0.706 CB 1.062 18 residues pruned to eliminate duplicates K: 12 6.137 1.790 0.276 0.270 0.909 0.364 CB 1.157 12 residues pruned to eliminate duplicates L: 28 22.632 1.854 0.763 0.902 0.852 0.556 CB 1.116 M: 19 23.897 1.928 0.770 0.908 1.000 0.833 CB 1.173 19 residues pruned to eliminate duplicates N: 27 17.466 1.843 0.384 0.559 0.962 0.654 CB 1.319 23 residues pruned to eliminate duplicates O: 17 15.750 1.728 1.056 0.855 0.875 0.750 CB 0.934 16 residues pruned to eliminate duplicates P: 17 16.303 1.786 0.751 0.874 0.875 0.562 CB 1.084 Q: 18 11.737 1.853 0.412 0.561 0.824 0.588 CB 1.245 R: 16 12.836 1.800 0.519 0.837 1.000 0.667 O 0.907 16 residues pruned to eliminate duplicates S: 7 5.475 1.890 0.336 0.536 0.667 0.500 CB 1.282 T: 7 11.275 1.860 0.305 0.874 1.000 1.000 O 1.380 7 residues pruned to eliminate duplicates U: 13 16.805 2.030 0.663 0.882 1.000 0.833 CB 1.039 10 residues pruned to eliminate duplicates V: 8 3.889 1.770 0.030 0.418 0.857 0.714 O 1.025 W: 8 2.955 1.980 0.153 0.325 0.429 0.429 CB 1.383 8 residues pruned to eliminate duplicates X: 10 8.556 1.811 0.424 0.353 0.889 0.333 CB 1.459 8 residues pruned to eliminate duplicates Y: 14 20.894 1.959 0.797 0.866 1.000 0.846 CB 1.205 14 residues pruned to eliminate duplicates Z: 15 18.002 1.818 0.369 0.928 1.000 1.000 O 1.354 Z: 19 21.780 1.970 0.533 0.842 0.944 0.778 CB 1.342 19 residues pruned to eliminate duplicates Z: 14 11.797 1.681 0.388 0.851 0.846 0.615 N 1.226 Z: 8 2.593 1.526 -0.092 0.531 0.714 0.571 CB 0.961 Z: 9 11.458 1.854 0.386 0.863 1.000 0.875 CB 1.156 9 residues pruned to eliminate duplicates Z: 16 15.450 1.771 0.315 0.931 1.000 1.000 CB 1.197 16 residues pruned to eliminate duplicates Z: 13 14.787 1.709 0.660 0.910 0.917 0.750 CB 1.164 10 residues pruned to eliminate duplicates Z: 7 8.449 1.771 0.528 0.845 0.833 0.833 CB 1.137 Z: 12 13.961 1.648 0.618 0.815 0.909 0.727 N 1.320 Z: 23 20.874 1.901 0.410 0.905 1.000 0.773 CB 1.182 28 residues pruned to eliminate duplicates Z: 19 12.294 1.588 0.764 0.812 0.889 0.389 CB 0.887 Z: 18 12.651 1.860 0.547 0.829 0.941 0.647 CB 0.853 18 residues pruned to eliminate duplicates Z: 13 13.228 1.720 0.637 0.807 0.833 0.583 CB 1.245 12 residues pruned to eliminate duplicates Z: 11 9.679 1.739 0.322 0.886 1.000 0.700 CB 0.961 11 residues pruned to eliminate duplicates Z: 17 12.327 1.947 0.537 0.575 0.750 0.375 CB 1.277 17 residues pruned to eliminate duplicates Z: 22 22.681 1.852 0.738 0.886 0.952 0.857 CB 1.165 22 residues pruned to eliminate duplicates Z: 20 21.331 1.912 0.777 0.867 1.000 0.895 CB 1.053 20 residues pruned to eliminate duplicates Z: 11 5.613 1.522 0.831 0.680 0.700 0.400 CB 0.772 11 residues pruned to eliminate duplicates Z: 6 2.314 1.553 0.492 0.639 0.800 0.800 CB 0.490 Z: 8 4.600 1.538 0.087 0.539 0.857 0.429 CB 1.168 Z: 8 6.903 1.724 0.703 0.740 0.714 0.286 CB 1.003 8 residues pruned to eliminate duplicates Z: 21 16.813 1.759 0.662 0.856 0.900 0.700 CB 1.055 21 residues pruned to eliminate duplicates Z: 8 2.211 1.340 0.121 0.274 0.714 0.143 O 1.006 Z: 7 2.851 1.509 0.106 0.561 0.667 0.333 N 0.985 6 residues pruned to eliminate duplicates Z: 37 31.345 1.845 0.675 0.936 1.000 0.833 CB 1.177 43 residues pruned to eliminate duplicates Z: 22 23.463 1.858 0.825 0.815 0.952 0.524 CB 1.205 22 residues pruned to eliminate duplicates Z: 36 31.117 1.891 0.772 0.914 0.971 0.771 CB 1.143 37 residues pruned to eliminate duplicates Z: 19 18.323 1.853 0.637 0.861 0.889 0.667 CB 1.177 19 residues pruned to eliminate duplicates Z: 12 4.901 1.477 0.320 0.423 0.727 0.545 CB 1.129 6 residues pruned to eliminate duplicates Z: 8 3.540 1.496 0.316 0.227 0.857 0.714 CB 1.091 Z: 20 22.056 1.812 0.642 0.895 1.000 0.895 CB 1.219 20 residues pruned to eliminate duplicates Z: 6 6.832 1.621 0.462 0.574 1.000 0.600 O 1.200 Z: 6 4.947 1.617 0.285 0.799 0.800 0.800 CB 1.024 Z: 8 5.496 1.704 0.313 0.556 0.714 0.286 CB 1.231 4 residues pruned to eliminate duplicates Z: 7 5.112 1.531 0.259 0.836 1.000 0.833 CB 0.811 Z: 10 8.084 1.654 0.365 0.829 0.667 0.444 O 1.347 10 residues pruned to eliminate duplicates Z: 15 15.515 1.951 0.733 0.871 0.857 0.571 CB 1.043 15 residues pruned to eliminate duplicates Z: 19 25.403 2.016 0.512 0.926 0.944 0.944 CB 1.458 19 residues pruned to eliminate duplicates Z: 7 3.082 1.511 0.498 0.404 0.667 0.500 CB 0.922 Z: 17 12.200 1.808 0.896 0.657 0.750 0.125 N 1.025 17 residues pruned to eliminate duplicates Z: 18 10.506 1.644 0.253 0.862 1.000 0.941 O 0.908 14 residues pruned to eliminate duplicates Z: 21 16.878 1.735 0.543 0.827 0.900 0.700 CB 1.180 21 residues pruned to eliminate duplicates Z: 6 3.360 1.539 0.222 0.578 1.000 1.000 CB 0.741 Z: 13 6.058 1.473 0.455 0.466 0.667 0.417 O 1.266 Z: 22 12.120 1.706 0.505 0.769 0.714 0.571 CB 1.136 6 residues pruned to eliminate duplicates Z: 8 4.125 1.366 0.713 0.473 0.857 0.429 CB 0.800 3 residues pruned to eliminate duplicates Z: 19 12.847 1.902 0.472 0.567 0.833 0.389 CB 1.217 19 residues pruned to eliminate duplicates Z: 8 3.486 1.611 0.266 0.879 0.857 0.714 CB 0.547 Z: 7 2.152 1.578 0.017 0.479 0.833 0.500 CB 0.671 Z: 15 20.125 1.870 0.733 0.858 1.000 0.786 CB 1.222 15 residues pruned to eliminate duplicates Z: 16 7.262 1.563 0.183 0.629 0.800 0.400 N 1.123 8 residues pruned to eliminate duplicates Z: 15 6.039 1.537 0.263 0.720 0.786 0.571 CB 0.867 Z: 6 3.314 1.519 0.234 0.773 0.800 0.600 CB 0.777 7 residues pruned to eliminate duplicates Z: 8 7.408 1.646 0.458 0.755 0.857 0.571 CB 1.084 Z: 12 11.221 1.662 0.437 0.705 0.909 0.545 CB 1.293 12 residues pruned to eliminate duplicates Z: 8 7.132 1.916 0.150 0.491 0.857 0.714 O 1.440 8 residues pruned to eliminate duplicates Z: 28 28.053 1.910 0.609 0.942 1.000 0.963 CB 1.218 28 residues pruned to eliminate duplicates Z: 23 15.058 1.877 0.648 0.582 0.818 0.636 CB 1.173 23 residues pruned to eliminate duplicates Z: 21 12.527 1.725 0.612 0.583 0.800 0.650 CB 1.163 21 residues pruned to eliminate duplicates Z: 19 23.722 1.935 0.805 0.860 0.944 0.611 CB 1.246 19 residues pruned to eliminate duplicates Z: 8 7.975 1.566 0.621 0.773 1.000 0.714 CB 0.933 6 residues pruned to eliminate duplicates Z: 15 4.600 1.596 -0.221 0.487 0.929 0.286 N 1.080 Z: 21 14.455 1.743 0.312 0.842 0.900 0.700 CB 1.170 12 residues pruned to eliminate duplicates Z: 13 3.905 1.480 0.164 0.204 0.833 0.583 CB 1.116 Z: 14 12.396 1.842 0.535 0.789 0.846 0.308 CB 1.115 14 residues pruned to eliminate duplicates Z: 6 4.766 1.309 0.855 0.632 0.800 0.600 N 0.969 Z: 20 21.165 1.843 0.567 0.816 1.000 0.737 CB 1.277 20 residues pruned to eliminate duplicates Z: 10 6.299 1.620 0.229 0.459 0.889 0.222 CB 1.237 Z: 16 17.230 1.816 0.551 0.785 1.000 0.600 CB 1.229 18 residues pruned to eliminate duplicates Z: 10 8.753 1.545 0.506 0.796 0.778 0.222 O 1.244 10 residues pruned to eliminate duplicates Z: 7 8.439 1.684 0.769 0.861 1.000 0.667 CB 0.850 Z: 14 6.648 1.533 0.761 0.421 0.692 0.154 N 1.070 5 residues pruned to eliminate duplicates Z: 8 3.202 1.703 0.423 0.706 0.857 0.857 CB 0.483 Z: 16 16.521 1.768 0.964 0.878 0.933 0.533 CB 0.955 16 residues pruned to eliminate duplicates Z: 11 3.332 1.539 0.455 0.325 0.600 0.400 N 0.950 Z: 6 2.823 1.324 0.337 0.450 0.800 0.600 CB 0.939 Z: 13 4.684 1.548 0.064 0.450 0.750 0.250 N 1.152 10 residues pruned to eliminate duplicates Z: 6 3.149 1.465 0.930 0.282 0.600 0.400 N 1.062 Z: 13 10.257 1.554 0.608 0.824 0.833 0.583 CB 1.073 13 residues pruned to eliminate duplicates Z: 18 21.631 1.983 0.534 0.895 0.941 0.765 CB 1.313 18 residues pruned to eliminate duplicates Z: 6 3.532 1.427 0.148 0.795 0.600 0.600 O 1.242 Z: 11 5.427 1.653 0.499 0.313 0.700 0.600 N 1.216 8 residues pruned to eliminate duplicates Z: 8 7.342 1.643 0.372 0.743 0.857 0.571 CB 1.156 Z: 7 2.085 1.444 0.452 0.329 0.667 0.333 CB 0.735 Z: 24 24.400 1.851 0.753 0.908 0.957 0.783 CB 1.165 24 residues pruned to eliminate duplicates Z: 15 20.001 1.819 0.887 0.932 1.000 0.929 CB 1.087 15 residues pruned to eliminate duplicates Z: 23 20.983 1.837 0.668 0.874 0.909 0.682 CB 1.169 23 residues pruned to eliminate duplicates 7 1.942 1.416 0.803 0.772 0.667 0.667 CB 0.367 ? Z: 7 2.234 1.489 0.017 0.394 0.833 0.500 CB 0.809 5 residues pruned to eliminate duplicates Z: 26 14.896 1.662 0.647 0.853 0.760 0.480 CB 1.059 21 residues pruned to eliminate duplicates Z: 10 9.932 1.970 0.423 0.401 1.000 0.778 CB 1.311 10 residues pruned to eliminate duplicates Z: 18 16.657 1.766 0.724 0.853 0.824 0.588 CB 1.191 24 residues pruned to eliminate duplicates Z: 10 5.980 1.731 0.794 0.829 0.889 0.889 CB 0.543 5 residues pruned to eliminate duplicates Z: 14 14.634 1.805 0.589 0.831 1.000 0.769 O 1.063 14 residues pruned to eliminate duplicates Z: 7 2.842 1.464 0.072 0.529 1.000 0.500 N 0.719 Z: 17 11.037 1.522 0.591 0.797 1.000 0.625 CB 0.879 8 residues pruned to eliminate duplicates Z: 15 16.384 1.754 0.581 0.783 0.929 0.500 CB 1.325 15 residues pruned to eliminate duplicates Z: 22 14.445 1.636 0.556 0.867 0.857 0.714 CB 1.057 39 residues pruned to eliminate duplicates Z: 8 3.448 1.481 0.645 0.250 0.714 0.429 CB 0.999 Z: 16 17.806 1.975 0.512 0.858 1.000 0.933 CB 1.134 16 residues pruned to eliminate duplicates Z: 6 3.974 1.387 0.403 0.720 1.000 0.400 CB 0.749 Z: 9 7.532 1.579 0.398 0.889 1.000 0.875 CB 0.868 8 residues pruned to eliminate duplicates Z: 9 3.965 1.444 0.141 0.513 0.875 0.750 CB 0.960 12 residues pruned to eliminate duplicates 7 1.899 1.347 0.017 0.270 0.833 0.333 N 0.882 ? Z: 10 4.417 1.422 0.562 0.747 0.889 0.778 CB 0.598 10 residues pruned to eliminate duplicates Z: 18 8.880 1.634 0.471 0.825 0.882 0.706 CB 0.766 18 residues pruned to eliminate duplicates Z: 10 8.019 1.631 0.726 0.866 0.889 0.778 CB 0.782 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.299 1.844 0.381 0.686 0.833 0.500 CB 1.183 7 residues pruned to eliminate duplicates Z: 12 5.975 1.768 0.733 0.480 0.545 0.364 CB 1.099 12 residues pruned to eliminate duplicates Z: 16 7.356 1.717 0.314 0.586 0.933 0.733 CB 0.831 25 residues pruned to eliminate duplicates Z: 15 8.734 1.712 0.316 0.481 0.929 0.571 CB 1.137 15 residues pruned to eliminate duplicates Z: 14 8.244 1.730 0.429 0.400 0.846 0.462 CB 1.214 14 residues pruned to eliminate duplicates Z: 10 11.933 1.801 0.835 0.642 0.889 0.667 CB 1.186 10 residues pruned to eliminate duplicates Z: 18 15.527 1.773 0.621 0.498 0.941 0.647 CB 1.395 17 residues pruned to eliminate duplicates Z: 18 17.102 1.682 0.683 0.810 0.941 0.529 CB 1.189 18 residues pruned to eliminate duplicates Z: 11 14.785 1.752 0.735 0.809 1.000 0.500 CB 1.175 11 residues pruned to eliminate duplicates Z: 10 12.567 1.869 0.601 0.845 0.889 0.556 CB 1.172 10 residues pruned to eliminate duplicates Z: 12 14.860 1.796 0.632 0.655 0.909 0.818 O 1.455 12 residues pruned to eliminate duplicates Z: 13 11.442 1.710 0.704 0.647 0.917 0.667 CB 1.078 13 residues pruned to eliminate duplicates Z: 17 11.398 1.671 0.505 0.687 0.812 0.500 CB 1.176 17 residues pruned to eliminate duplicates Z: 14 11.442 1.714 0.712 0.478 0.846 0.462 CB 1.307 14 residues pruned to eliminate duplicates Z: 26 15.895 1.703 0.550 0.503 0.880 0.640 CB 1.363 27 residues pruned to eliminate duplicates Z: 6 2.893 1.454 0.510 0.618 0.800 0.600 N 0.658 6 residues pruned to eliminate duplicates Z: 21 8.875 1.663 0.558 0.354 0.750 0.250 N 1.195 21 residues pruned to eliminate duplicates Z: 11 2.865 1.813 0.283 0.137 0.500 0.200 CB 1.222 11 residues pruned to eliminate duplicates Z: 8 6.263 1.897 0.180 0.300 1.000 0.429 CB 1.322 8 residues pruned to eliminate duplicates Z: 17 14.020 1.788 0.608 0.535 0.938 0.250 CB 1.256 17 residues pruned to eliminate duplicates Z: 12 7.105 1.728 0.337 0.445 0.727 0.364 CB 1.349 12 residues pruned to eliminate duplicates Z: 19 13.483 1.765 0.401 0.517 0.889 0.667 N 1.422 19 residues pruned to eliminate duplicates Z: 10 7.590 1.760 0.313 0.553 0.778 0.444 CB 1.338 10 residues pruned to eliminate duplicates Z: 7 10.475 1.825 0.485 0.646 1.000 0.667 N 1.377 7 residues pruned to eliminate duplicates Z: 10 8.528 1.811 0.166 0.553 0.889 0.667 CB 1.439 10 residues pruned to eliminate duplicates Z: 9 8.934 1.837 0.530 0.637 0.750 0.375 CB 1.318 9 residues pruned to eliminate duplicates Z: 9 9.302 1.737 0.504 0.626 0.875 0.750 CB 1.278 9 residues pruned to eliminate duplicates Z: 22 12.047 1.828 0.329 0.565 0.857 0.571 CB 1.186 22 residues pruned to eliminate duplicates Z: 25 20.120 1.929 0.600 0.666 0.917 0.708 CB 1.244 25 residues pruned to eliminate duplicates Z: 15 14.338 1.846 0.654 0.603 0.857 0.643 CB 1.327 15 residues pruned to eliminate duplicates Z: 20 16.995 1.958 0.575 0.801 0.895 0.842 CB 1.085 20 residues pruned to eliminate duplicates Z: 14 12.153 1.894 0.480 0.601 0.923 0.615 CB 1.183 14 residues pruned to eliminate duplicates Z: 10 13.963 2.082 0.652 0.905 1.000 0.889 CB 0.963 10 residues pruned to eliminate duplicates Z: 10 10.983 1.963 0.387 0.763 1.000 0.778 CB 1.065 10 residues pruned to eliminate duplicates Z: 20 22.928 1.945 0.461 0.898 1.000 1.000 CB 1.324 20 residues pruned to eliminate duplicates Z: 19 21.799 1.973 0.591 0.868 0.944 0.889 CB 1.267 19 residues pruned to eliminate duplicates Z: 23 25.395 1.910 0.651 0.810 1.000 0.818 CB 1.310 23 residues pruned to eliminate duplicates Z: 33 23.047 1.926 0.621 0.699 0.844 0.688 CB 1.290 33 residues pruned to eliminate duplicates Z: 28 19.977 1.815 0.581 0.744 0.963 0.778 CB 1.119 28 residues pruned to eliminate duplicates Z: 23 24.396 1.961 0.699 0.856 0.955 0.864 CB 1.207 23 residues pruned to eliminate duplicates Z: 24 25.290 1.935 0.576 0.951 1.000 1.000 CB 1.192 24 residues pruned to eliminate duplicates Z: 38 22.046 1.806 0.632 0.737 0.892 0.730 CB 1.114 38 residues pruned to eliminate duplicates Z: 25 28.756 1.924 0.677 0.941 1.000 0.750 CB 1.262 25 residues pruned to eliminate duplicates Z: 28 26.778 1.913 0.627 0.905 0.963 0.889 CB 1.224 28 residues pruned to eliminate duplicates Z: 11 9.550 1.877 0.144 0.693 0.900 0.800 O 1.310 11 residues pruned to eliminate duplicates Z: 25 27.932 1.915 0.700 0.837 1.000 0.750 CB 1.309 25 residues pruned to eliminate duplicates Z: 21 16.711 1.822 0.423 0.628 0.900 0.600 CB 1.420 21 residues pruned to eliminate duplicates Z: 23 26.263 1.860 0.614 0.828 0.955 0.591 CB 1.472 23 residues pruned to eliminate duplicates Z: 35 31.029 1.888 0.663 0.837 0.971 0.735 CB 1.306 35 residues pruned to eliminate duplicates Z: 30 27.265 1.847 0.688 0.877 0.966 0.655 CB 1.221 30 residues pruned to eliminate duplicates Z: 36 19.491 1.824 0.607 0.642 0.800 0.571 CB 1.231 36 residues pruned to eliminate duplicates Z: 17 10.854 1.784 0.549 0.683 0.688 0.562 CB 1.207 15 residues pruned to eliminate duplicates Z: 24 25.440 1.800 0.819 0.835 1.000 0.739 CB 1.213 25 residues pruned to eliminate duplicates Z: 29 29.568 1.836 0.798 0.922 1.000 0.893 CB 1.191 26 residues pruned to eliminate duplicates Z: 19 19.219 1.762 0.723 0.841 0.944 0.778 CB 1.178 19 residues pruned to eliminate duplicates Z: 31 26.754 1.891 0.821 0.818 0.867 0.333 CB 1.242 31 residues pruned to eliminate duplicates Z: 22 14.773 1.736 0.631 0.595 0.857 0.429 CB 1.214 22 residues pruned to eliminate duplicates Z: 28 23.563 1.897 0.870 0.686 0.889 0.481 CB 1.212 28 residues pruned to eliminate duplicates Z: 27 21.646 1.833 0.705 0.804 0.885 0.654 CB 1.177 27 residues pruned to eliminate duplicates Z: 33 25.620 1.859 0.806 0.881 0.844 0.531 CB 1.158 33 residues pruned to eliminate duplicates Z: 17 14.832 1.783 0.317 0.858 0.938 0.688 CB 1.241 17 residues pruned to eliminate duplicates Z: 11 8.567 1.810 0.617 0.788 0.800 0.500 CB 0.898 11 residues pruned to eliminate duplicates Z: 20 17.094 1.736 0.705 0.889 0.895 0.526 CB 1.066 20 residues pruned to eliminate duplicates Z: 12 4.851 1.546 0.461 0.591 0.636 0.182 N 0.933 8 residues pruned to eliminate duplicates Z: 10 4.163 1.348 0.275 0.522 0.889 0.444 CB 0.889 10 residues pruned to eliminate duplicates Z: 21 7.093 1.548 0.432 0.450 0.750 0.300 CB 1.004 19 residues pruned to eliminate duplicates Z: 16 15.548 1.682 0.517 0.824 0.867 0.600 CB 1.371 16 residues pruned to eliminate duplicates Z: 11 7.443 1.522 0.247 0.617 1.000 0.400 N 1.110 11 residues pruned to eliminate duplicates Z: 15 7.363 1.669 0.135 0.535 0.786 0.500 CB 1.276 15 residues pruned to eliminate duplicates Z: 15 8.617 1.699 0.312 0.574 0.857 0.500 CB 1.122 15 residues pruned to eliminate duplicates Z: 17 8.286 1.713 0.303 0.508 0.812 0.562 CB 1.133 17 residues pruned to eliminate duplicates Z: 13 5.847 1.557 0.334 0.514 0.833 0.583 CB 0.961 13 residues pruned to eliminate duplicates Z: 9 6.416 1.563 0.260 0.552 0.875 0.500 N 1.251 9 residues pruned to eliminate duplicates Z: 16 13.717 1.760 0.367 0.681 0.867 0.600 CB 1.439 16 residues pruned to eliminate duplicates Z: 12 13.180 1.786 0.429 0.776 0.818 0.727 N 1.492 12 residues pruned to eliminate duplicates Z: 14 12.094 1.713 0.525 0.515 0.923 0.385 O 1.370 14 residues pruned to eliminate duplicates Z: 10 8.536 1.721 0.469 0.495 0.778 0.333 N 1.454 10 residues pruned to eliminate duplicates Z: 17 11.509 1.626 0.493 0.519 0.875 0.562 N 1.329 17 residues pruned to eliminate duplicates Z: 20 14.202 1.761 0.459 0.676 0.947 0.632 CB 1.137 20 residues pruned to eliminate duplicates Z: 20 13.413 1.717 0.493 0.661 0.895 0.474 CB 1.156 20 residues pruned to eliminate duplicates Z: 18 11.547 1.698 0.484 0.792 0.882 0.647 CB 0.974 18 residues pruned to eliminate duplicates Z: 22 10.673 1.655 0.371 0.605 0.905 0.571 CB 1.027 22 residues pruned to eliminate duplicates Z: 6 4.684 1.707 0.115 0.584 0.800 0.400 N 1.270 6 residues pruned to eliminate duplicates Z: 6 3.591 1.629 0.131 0.386 0.800 0.600 N 1.229 6 residues pruned to eliminate duplicates Z: 6 2.558 1.655 -0.182 0.496 0.800 0.600 CB 1.060 6 residues pruned to eliminate duplicates Z: 9 3.564 1.491 0.095 0.492 0.750 0.625 N 1.038 9 residues pruned to eliminate duplicates Z: 24 12.469 1.618 0.486 0.727 0.826 0.565 CB 1.066 21 residues pruned to eliminate duplicates Z: 11 8.909 1.577 0.579 0.656 0.800 0.500 O 1.224 Z: 7 6.947 1.813 0.108 0.901 1.000 1.000 O 1.008 12 residues pruned to eliminate duplicates Z: 8 7.214 1.817 0.125 0.839 1.000 0.857 CB 0.996 8 residues pruned to eliminate duplicates Z: 16 10.321 1.761 0.237 0.538 0.867 0.667 CB 1.360 19 residues pruned to eliminate duplicates Z: 7 6.151 1.822 -0.085 0.902 1.000 1.000 CB 1.074 7 residues pruned to eliminate duplicates Z: 6 4.457 1.778 0.177 0.495 0.800 0.600 CB 1.196 6 residues pruned to eliminate duplicates Z: 7 8.697 1.753 0.620 0.789 0.833 0.500 CB 1.164 7 residues pruned to eliminate duplicates Z: 18 5.373 1.516 0.291 0.570 0.588 0.294 CB 1.058 Z: 6 2.185 1.515 0.411 0.385 0.800 0.200 CB 0.646 6 residues pruned to eliminate duplicates Z: 15 6.486 1.447 0.332 0.366 0.929 0.286 N 1.118 25 residues pruned to eliminate duplicates Z: 15 7.235 1.419 0.787 0.796 1.000 0.714 CB 0.588 15 residues pruned to eliminate duplicates Z: 20 9.428 1.519 0.487 0.543 0.789 0.421 N 1.163 20 residues pruned to eliminate duplicates Z: 10 5.252 1.550 0.564 0.397 0.778 0.333 CB 1.035 10 residues pruned to eliminate duplicates Z: 6 2.876 1.464 0.688 0.620 0.600 0.400 CB 0.775 6 residues pruned to eliminate duplicates Z: 9 4.327 1.471 0.430 0.707 0.625 0.125 CB 0.964 9 residues pruned to eliminate duplicates Z: 10 9.704 1.670 0.406 0.824 1.000 0.556 O 1.040 10 residues pruned to eliminate duplicates Z: 21 13.101 1.596 0.617 0.685 0.950 0.600 CB 1.009 18 residues pruned to eliminate duplicates Z: 12 12.706 1.713 0.312 0.889 1.000 0.909 CB 1.227 12 residues pruned to eliminate duplicates Z: 16 9.232 1.593 0.791 0.672 0.800 0.467 CB 0.892 16 residues pruned to eliminate duplicates Z: 14 12.867 1.691 0.707 0.824 1.000 0.923 CB 0.934 14 residues pruned to eliminate duplicates Z: 14 10.283 1.707 0.408 0.712 0.923 0.769 CB 1.060 14 residues pruned to eliminate duplicates Z: 13 12.263 1.756 0.498 0.664 0.917 0.417 CB 1.261 13 residues pruned to eliminate duplicates Z: 15 10.874 1.640 0.619 0.719 1.000 0.714 CB 0.898 15 residues pruned to eliminate duplicates Z: 7 8.308 1.889 0.063 0.664 1.000 0.667 N 1.452 7 residues pruned to eliminate duplicates Z: 14 12.785 1.728 0.732 0.801 0.923 0.923 CB 0.986 14 residues pruned to eliminate duplicates Z: 13 11.041 1.733 0.584 0.774 1.000 0.750 CB 0.911 13 residues pruned to eliminate duplicates Z: 14 10.042 1.608 0.651 0.669 0.846 0.538 CB 1.061 14 residues pruned to eliminate duplicates Z: 18 10.411 1.847 0.165 0.501 0.824 0.471 CB 1.423 17 residues pruned to eliminate duplicates Z: 6 6.361 1.607 0.672 0.584 1.000 0.800 O 0.976 6 residues pruned to eliminate duplicates Z: 15 6.323 1.799 0.166 0.425 0.714 0.286 CB 1.219 14 residues pruned to eliminate duplicates Z: 19 16.461 1.761 0.668 0.759 0.944 0.778 O 1.111 27 residues pruned to eliminate duplicates Z: 15 12.364 1.820 0.535 0.678 0.929 0.714 CB 1.081 15 residues pruned to eliminate duplicates Z: 11 9.666 1.810 0.385 0.750 0.800 0.800 O 1.218 11 residues pruned to eliminate duplicates Z: 15 13.133 1.866 0.288 0.522 1.000 0.786 O 1.429 15 residues pruned to eliminate duplicates Z: 15 11.634 1.838 0.203 0.496 1.000 0.571 CB 1.412 15 residues pruned to eliminate duplicates Z: 16 15.567 1.896 0.426 0.614 0.933 0.667 CB 1.430 16 residues pruned to eliminate duplicates Z: 16 20.360 1.806 0.542 0.920 1.000 0.933 CB 1.330 16 residues pruned to eliminate duplicates Z: 21 17.357 1.873 0.316 0.689 1.000 0.700 CB 1.324 21 residues pruned to eliminate duplicates Z: 21 16.637 1.867 0.475 0.609 0.900 0.600 CB 1.354 21 residues pruned to eliminate duplicates Z: 13 15.977 1.919 0.505 0.809 0.917 0.750 CB 1.331 13 residues pruned to eliminate duplicates Z: 16 21.818 1.863 0.519 0.944 1.000 0.933 O 1.379 16 residues pruned to eliminate duplicates Z: 16 21.121 1.835 0.497 0.934 1.000 1.000 CB 1.385 16 residues pruned to eliminate duplicates Z: 25 18.772 1.779 0.391 0.660 1.000 0.667 O 1.334 25 residues pruned to eliminate duplicates Z: 21 12.688 1.818 0.403 0.499 0.850 0.550 CB 1.309 21 residues pruned to eliminate duplicates Z: 20 19.819 1.873 0.399 0.756 1.000 0.895 O 1.381 20 residues pruned to eliminate duplicates Z: 12 18.166 1.905 0.574 0.827 0.909 0.636 CB 1.514 13 residues pruned to eliminate duplicates Z: 8 9.697 1.672 0.581 0.763 0.857 0.714 O 1.281 6 residues pruned to eliminate duplicates Z: 17 16.504 1.757 0.652 0.780 0.875 0.500 CB 1.270 17 residues pruned to eliminate duplicates Z: 11 11.271 1.595 0.627 0.890 1.000 1.000 CB 0.988 11 residues pruned to eliminate duplicates Z: 9 9.474 1.753 0.433 0.619 0.875 0.500 CB 1.361 9 residues pruned to eliminate duplicates Z: 10 10.746 1.718 0.750 0.539 0.889 0.556 N 1.290 10 residues pruned to eliminate duplicates Z: 12 8.171 1.635 0.376 0.565 0.909 0.455 N 1.132 12 residues pruned to eliminate duplicates Z: 9 6.930 1.753 0.355 0.590 0.750 0.375 CB 1.262 9 residues pruned to eliminate duplicates Z: 9 9.612 1.826 0.651 0.568 0.750 0.375 CB 1.407 9 residues pruned to eliminate duplicates Z: 14 9.994 1.452 0.501 0.757 1.000 0.692 CB 1.012 14 residues pruned to eliminate duplicates Z: 13 11.256 1.528 0.766 0.826 1.000 0.750 CB 0.908 13 residues pruned to eliminate duplicates Z: 17 6.728 1.485 0.435 0.693 0.750 0.750 CB 0.882 17 residues pruned to eliminate duplicates Z: 14 10.537 1.502 0.742 0.804 0.846 0.538 CB 1.012 14 residues pruned to eliminate duplicates Z: 8 4.920 1.421 0.477 0.696 0.857 0.571 O 0.864 Z: 16 13.226 1.629 0.486 0.900 0.933 0.733 CB 1.080 24 residues pruned to eliminate duplicates Z: 15 9.190 1.669 0.326 0.748 0.786 0.429 CB 1.132 15 residues pruned to eliminate duplicates Z: 6 8.147 1.510 0.796 0.813 1.000 0.600 CB 1.023 6 residues pruned to eliminate duplicates Z: 10 5.815 1.606 0.534 0.310 0.778 0.667 CB 1.249 10 residues pruned to eliminate duplicates Z: 9 7.200 1.466 0.595 0.629 1.000 0.750 CB 0.964 6 residues pruned to eliminate duplicates Z: 12 4.736 1.524 0.418 0.674 0.818 0.636 CB 0.688 7 residues pruned to eliminate duplicates Z: 9 5.529 1.534 0.521 0.900 1.000 1.000 CB 0.599 18 residues pruned to eliminate duplicates Z: 20 19.425 1.773 0.734 0.910 1.000 0.789 O 1.028 30 residues pruned to eliminate duplicates Z: 23 17.242 1.725 0.501 0.870 0.955 0.773 O 1.085 23 residues pruned to eliminate duplicates Z: 22 7.263 1.529 0.457 0.496 0.810 0.429 CB 0.882 22 residues pruned to eliminate duplicates Z: 11 5.462 1.605 0.280 0.528 0.700 0.100 N 1.168 11 residues pruned to eliminate duplicates Z: 13 9.527 1.676 0.655 0.629 0.833 0.500 CB 1.054 Z: 18 18.628 1.726 0.882 0.862 0.824 0.588 CB 1.240 31 residues pruned to eliminate duplicates Z: 12 8.892 1.767 0.510 0.625 0.818 0.364 CB 1.092 12 residues pruned to eliminate duplicates Z: 17 9.396 1.521 0.639 0.533 0.812 0.250 O 1.122 17 residues pruned to eliminate duplicates Z: 15 12.985 1.800 0.435 0.775 0.929 0.500 CB 1.135 15 residues pruned to eliminate duplicates Z: 17 8.169 1.587 0.495 0.542 0.750 0.312 CB 1.101 17 residues pruned to eliminate duplicates Z: 17 13.473 1.711 0.512 0.833 0.938 0.562 CB 1.041 17 residues pruned to eliminate duplicates Z: 15 11.742 1.745 0.480 0.774 0.857 0.500 CB 1.112 15 residues pruned to eliminate duplicates Z: 9 6.673 1.869 0.343 0.544 0.750 0.625 CB 1.200 9 residues pruned to eliminate duplicates Z: 15 17.059 1.789 0.755 0.867 0.929 0.857 CB 1.144 15 residues pruned to eliminate duplicates Z: 14 12.727 1.583 0.845 0.756 1.000 0.385 CB 0.963 14 residues pruned to eliminate duplicates Z: 13 9.366 1.740 0.827 0.559 0.750 0.250 CB 1.071 13 residues pruned to eliminate duplicates Z: 19 17.008 1.740 0.854 0.816 0.944 0.444 CB 1.000 19 residues pruned to eliminate duplicates Z: 25 18.360 1.737 0.865 0.719 0.917 0.500 CB 1.036 25 residues pruned to eliminate duplicates Z: 25 24.760 1.717 0.768 0.823 0.958 0.667 CB 1.314 25 residues pruned to eliminate duplicates Z: 12 9.320 1.824 0.882 0.765 0.636 0.273 CB 1.017 12 residues pruned to eliminate duplicates Z: 35 15.719 1.584 0.532 0.610 0.824 0.500 O 1.215 35 residues pruned to eliminate duplicates Z: 19 15.078 1.846 0.532 0.792 0.889 0.556 CB 1.094 19 residues pruned to eliminate duplicates Z: 25 22.829 1.790 0.714 0.869 0.917 0.500 CB 1.209 25 residues pruned to eliminate duplicates Z: 20 18.765 1.829 0.742 0.803 0.895 0.684 CB 1.158 20 residues pruned to eliminate duplicates Z: 7 5.853 1.780 0.212 0.694 0.833 0.833 O 1.112 7 residues pruned to eliminate duplicates Z: 21 14.401 1.758 0.525 0.694 0.750 0.550 O 1.342 21 residues pruned to eliminate duplicates Z: 33 16.335 1.747 0.330 0.642 0.844 0.500 CB 1.290 33 residues pruned to eliminate duplicates Z: 21 14.972 1.708 0.589 0.761 0.750 0.350 CB 1.304 21 residues pruned to eliminate duplicates Z: 19 16.754 1.755 0.662 0.816 0.778 0.333 CB 1.322 19 residues pruned to eliminate duplicates Z: 27 14.057 1.724 0.598 0.686 0.769 0.538 CB 1.097 34 residues pruned to eliminate duplicates Z: 23 19.812 1.716 0.542 0.885 0.955 0.636 CB 1.207 16 residues pruned to eliminate duplicates Z: 33 24.939 1.733 0.630 0.891 0.969 0.594 CB 1.158 33 residues pruned to eliminate duplicates Z: 9 9.541 1.718 0.353 0.856 1.000 1.000 CB 1.070 9 residues pruned to eliminate duplicates Z: 21 14.284 1.698 0.534 0.767 0.750 0.350 CB 1.290 21 residues pruned to eliminate duplicates Z: 34 19.626 1.689 0.632 0.777 0.848 0.606 CB 1.144 34 residues pruned to eliminate duplicates Z: 21 18.447 1.766 0.587 0.788 0.950 0.450 CB 1.202 21 residues pruned to eliminate duplicates Z: 17 18.852 1.800 0.417 0.862 1.000 0.750 CB 1.357 17 residues pruned to eliminate duplicates Z: 24 18.612 1.721 0.613 0.832 0.913 0.609 CB 1.149 24 residues pruned to eliminate duplicates Z: 26 11.554 1.650 0.349 0.536 0.800 0.520 CB 1.253 26 residues pruned to eliminate duplicates Z: 26 14.277 1.705 0.662 0.698 0.760 0.200 CB 1.107 26 residues pruned to eliminate duplicates Z: 19 7.155 1.771 0.330 0.211 0.778 0.500 CB 1.295 16 residues pruned to eliminate duplicates Z: 20 13.487 1.606 0.514 0.729 0.895 0.632 CB 1.157 26 residues pruned to eliminate duplicates Z: 6 4.152 1.577 0.739 0.228 0.800 0.800 O 1.162 6 residues pruned to eliminate duplicates Z: 22 11.098 1.826 0.489 0.387 0.762 0.476 CB 1.317 22 residues pruned to eliminate duplicates Z: 14 10.674 1.888 0.464 0.340 0.769 0.538 N 1.657 14 residues pruned to eliminate duplicates Z: 29 17.522 1.909 0.470 0.541 0.857 0.714 CB 1.323 29 residues pruned to eliminate duplicates Z: 16 11.694 1.788 0.379 0.370 0.933 0.667 N 1.508 16 residues pruned to eliminate duplicates Z: 19 11.448 1.854 0.227 0.469 0.889 0.778 O 1.378 19 residues pruned to eliminate duplicates Z: 23 9.497 1.765 0.364 0.351 0.864 0.455 CB 1.144 23 residues pruned to eliminate duplicates Z: 18 19.878 1.970 0.699 0.611 0.941 0.706 CB 1.378 18 residues pruned to eliminate duplicates Z: 23 14.920 1.868 0.438 0.469 0.818 0.727 CB 1.493 23 residues pruned to eliminate duplicates Z: 19 10.384 1.906 0.422 0.325 0.722 0.444 CB 1.516 19 residues pruned to eliminate duplicates Z: 29 22.233 2.019 0.452 0.598 0.893 0.893 CB 1.461 29 residues pruned to eliminate duplicates Z: 25 20.143 1.959 0.454 0.594 0.958 0.750 CB 1.377 25 residues pruned to eliminate duplicates Z: 13 22.989 2.096 0.660 0.912 1.000 1.000 CB 1.351 13 residues pruned to eliminate duplicates Z: 27 16.544 1.990 0.483 0.598 0.885 0.577 CB 1.132 27 residues pruned to eliminate duplicates Z: 35 22.603 1.997 0.485 0.582 0.853 0.529 CB 1.416 35 residues pruned to eliminate duplicates Z: 28 20.198 2.000 0.503 0.588 0.889 0.556 CB 1.337 28 residues pruned to eliminate duplicates Z: 27 19.129 1.970 0.506 0.579 0.846 0.423 CB 1.385 27 residues pruned to eliminate duplicates Z: 28 23.163 2.052 0.451 0.623 0.963 0.667 CB 1.384 28 residues pruned to eliminate duplicates Z: 18 17.665 1.952 0.695 0.747 0.882 0.412 CB 1.177 18 residues pruned to eliminate duplicates Z: 39 23.068 1.996 0.527 0.550 0.868 0.605 CB 1.346 39 residues pruned to eliminate duplicates Z: 29 16.457 1.993 0.465 0.535 0.821 0.250 CB 1.253 29 residues pruned to eliminate duplicates Z: 14 14.312 1.921 0.939 0.809 0.923 0.077 CB 0.882 14 residues pruned to eliminate duplicates Z: 36 18.115 1.922 0.593 0.489 0.743 0.514 CB 1.361 36 residues pruned to eliminate duplicates Z: 26 26.376 2.037 0.742 0.653 0.960 0.800 CB 1.343 26 residues pruned to eliminate duplicates Z: 25 18.803 2.032 0.686 0.666 0.792 0.417 CB 1.213 25 residues pruned to eliminate duplicates Z: 33 17.818 1.982 0.580 0.562 0.750 0.500 CB 1.262 33 residues pruned to eliminate duplicates Z: 26 16.779 1.916 0.640 0.612 0.760 0.200 CB 1.264 26 residues pruned to eliminate duplicates Z: 44 21.899 1.960 0.538 0.585 0.791 0.535 CB 1.291 44 residues pruned to eliminate duplicates Z: 33 28.705 2.063 0.594 0.656 0.906 0.812 CB 1.473 33 residues pruned to eliminate duplicates Z: 42 26.206 1.994 0.533 0.586 0.805 0.585 CB 1.532 42 residues pruned to eliminate duplicates Z: 45 27.877 1.983 0.493 0.592 0.932 0.636 CB 1.395 45 residues pruned to eliminate duplicates Z: 24 16.827 1.992 0.507 0.670 0.783 0.348 CB 1.276 24 residues pruned to eliminate duplicates Z: 42 27.153 1.933 0.757 0.591 0.854 0.512 CB 1.340 42 residues pruned to eliminate duplicates Z: 12 15.664 2.020 0.637 0.621 0.818 0.455 CB 1.558 12 residues pruned to eliminate duplicates Z: 29 24.932 2.034 0.711 0.722 0.857 0.714 CB 1.294 29 residues pruned to eliminate duplicates Z: 45 30.703 2.030 0.629 0.648 0.909 0.682 CB 1.341 45 residues pruned to eliminate duplicates Z: 17 16.623 2.014 0.645 0.550 0.875 0.562 CB 1.366 17 residues pruned to eliminate duplicates Z: 21 12.198 1.908 0.538 0.775 0.750 0.600 CB 0.972 21 residues pruned to eliminate duplicates Z: 16 15.732 1.704 0.962 0.646 0.867 0.533 N 1.223 16 residues pruned to eliminate duplicates Z: 14 11.527 1.737 0.758 0.564 0.769 0.385 CB 1.279 14 residues pruned to eliminate duplicates Z: 13 7.067 1.752 1.030 0.753 0.583 0.500 CB 0.785 13 residues pruned to eliminate duplicates Z: 40 30.127 1.908 0.826 0.731 0.897 0.590 CB 1.253 40 residues pruned to eliminate duplicates Z: 17 22.008 1.924 0.949 0.806 1.000 0.750 CB 1.123 17 residues pruned to eliminate duplicates Z: 12 16.177 2.007 0.611 0.916 0.818 0.818 CB 1.302 12 residues pruned to eliminate duplicates Z: 40 30.227 1.938 0.796 0.738 0.949 0.538 CB 1.184 40 residues pruned to eliminate duplicates Z: 25 20.952 1.849 0.771 0.697 0.875 0.625 CB 1.247 25 residues pruned to eliminate duplicates Z: 41 29.122 1.988 0.675 0.756 0.900 0.675 CB 1.223 41 residues pruned to eliminate duplicates Z: 19 15.938 1.813 0.792 0.703 0.833 0.500 CB 1.153 19 residues pruned to eliminate duplicates Z: 20 16.605 1.798 0.535 0.760 0.947 0.684 CB 1.156 20 residues pruned to eliminate duplicates Z: 46 31.912 1.946 0.666 0.794 0.911 0.689 CB 1.245 46 residues pruned to eliminate duplicates Z: 16 9.244 1.667 0.676 0.443 0.667 0.533 CB 1.360 16 residues pruned to eliminate duplicates Z: 70 24.953 1.861 0.532 0.581 0.797 0.449 CB 1.223 70 residues pruned to eliminate duplicates Z: 14 10.025 1.699 0.804 0.513 0.769 0.385 CB 1.164 14 residues pruned to eliminate duplicates Z: 18 16.233 1.746 0.700 0.812 0.882 0.706 CB 1.146 18 residues pruned to eliminate duplicates Z: 7 3.515 1.782 0.148 0.540 0.500 0.500 N 1.348 7 residues pruned to eliminate duplicates Z: 13 13.798 1.832 0.556 0.753 0.833 0.667 CB 1.338 13 residues pruned to eliminate duplicates Z: 15 15.937 1.753 0.667 0.734 0.857 0.714 CB 1.378 15 residues pruned to eliminate duplicates Z: 12 14.147 1.710 0.841 0.764 0.818 0.818 N 1.311 12 residues pruned to eliminate duplicates Z: 21 13.914 1.730 0.652 0.597 0.850 0.650 CB 1.168 21 residues pruned to eliminate duplicates Z: 37 22.974 1.764 0.630 0.662 0.889 0.583 CB 1.289 37 residues pruned to eliminate duplicates Z: 14 19.789 1.912 0.656 0.765 1.000 0.692 CB 1.370 14 residues pruned to eliminate duplicates Z: 28 13.368 1.716 0.655 0.529 0.815 0.407 CB 1.080 28 residues pruned to eliminate duplicates Z: 16 14.834 1.754 0.775 0.714 0.800 0.667 CB 1.267 15 residues pruned to eliminate duplicates Z: 19 18.358 1.791 0.785 0.797 0.889 0.833 CB 1.174 20 residues pruned to eliminate duplicates Z: 15 12.812 1.691 0.733 0.820 0.786 0.500 CB 1.126 14 residues pruned to eliminate duplicates Z: 16 22.188 1.840 0.689 0.877 1.000 0.733 CB 1.339 17 residues pruned to eliminate duplicates Z: 7 6.380 1.449 0.535 0.693 1.000 0.667 CB 0.982 Z: 7 4.881 1.398 0.436 0.750 1.000 0.667 CB 0.794 7 residues pruned to eliminate duplicates Z: 7 5.050 1.430 0.485 0.598 0.833 0.500 CB 1.061 7 residues pruned to eliminate duplicates Z: 9 6.152 1.377 0.564 0.742 0.875 0.625 CB 0.929 7 residues pruned to eliminate duplicates Z: 8 5.711 1.401 0.497 0.776 0.857 0.857 CB 0.941 8 residues pruned to eliminate duplicates Z: 8 4.875 1.341 0.396 0.762 0.857 0.571 O 0.910 8 residues pruned to eliminate duplicates Z: 7 3.835 1.369 0.439 0.703 0.833 0.833 O 0.793 7 residues pruned to eliminate duplicates 310 residues left after pruning, divided into chains as follows: A: 59 B: 35 C: 10 D: 30 E: 23 F: 16 G: 128 H: 9 CC for partial structure against native data = 43.40 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.581, Connect. = 0.640 for dens.mod. cycle 1 = 0.300, Contrast = 0.677, Connect. = 0.680 for dens.mod. cycle 2 = 0.300, Contrast = 0.791, Connect. = 0.714 for dens.mod. cycle 3 = 0.300, Contrast = 0.801, Connect. = 0.718 for dens.mod. cycle 4 = 0.300, Contrast = 0.809, Connect. = 0.720 for dens.mod. cycle 5 = 0.300, Contrast = 0.805, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.806, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.803, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.802, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.798, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1291 peaks > 0.5 sigma used to seed fragment search Space for about 750 unique residues taking solvent into account 263 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 4.486 1.565 0.595 0.435 0.625 0.375 N 1.087 B: 17 18.343 1.933 0.541 0.905 0.875 0.750 CB 1.252 C: 18 20.794 2.021 0.329 0.940 1.000 1.000 CB 1.304 17 residues pruned to eliminate duplicates D: 10 6.908 1.909 0.078 0.551 1.000 0.667 CB 1.065 E: 11 10.946 2.058 0.545 0.342 0.800 0.500 CB 1.616 F: 15 14.563 1.782 0.574 0.809 0.929 0.786 CB 1.142 G: 34 26.409 2.042 0.525 0.670 0.879 0.727 CB 1.436 24 residues pruned to eliminate duplicates H: 13 12.363 1.865 0.601 0.768 0.917 0.583 CB 1.029 15 residues pruned to eliminate duplicates I: 10 17.142 1.772 0.693 0.845 1.000 0.778 N 1.415 J: 28 22.774 1.887 0.508 0.905 1.000 0.815 CB 1.096 20 residues pruned to eliminate duplicates K: 12 16.923 1.729 0.801 0.912 1.000 0.909 CB 1.160 10 residues pruned to eliminate duplicates L: 16 11.798 1.717 0.429 0.572 0.867 0.667 O 1.336 M: 6 6.654 1.584 0.308 0.744 1.000 0.800 CB 1.155 N: 16 17.454 1.732 0.529 0.871 1.000 0.933 O 1.241 4 residues pruned to eliminate duplicates O: 37 31.534 1.848 0.798 0.937 0.972 0.667 CB 1.132 15 residues pruned to eliminate duplicates P: 8 12.453 1.859 0.418 0.881 1.000 1.000 CB 1.293 9 residues pruned to eliminate duplicates Q: 18 18.135 1.863 0.786 0.844 0.824 0.706 CB 1.194 R: 10 4.768 1.668 0.102 0.460 0.667 0.444 CB 1.351 S: 6 3.060 1.533 0.593 0.319 0.600 0.600 CB 1.141 6 1.671 1.286 0.738 0.298 0.600 0.400 N 0.698 ? T: 7 7.148 1.894 0.029 0.789 1.000 0.667 CB 1.161 7 residues pruned to eliminate duplicates U: 19 19.571 1.958 0.506 0.798 1.000 0.611 CB 1.205 19 residues pruned to eliminate duplicates V: 11 8.294 1.754 0.284 0.826 1.000 0.800 CB 0.878 11 residues pruned to eliminate duplicates W: 11 5.155 1.793 0.183 0.434 0.600 0.300 N 1.371 11 residues pruned to eliminate duplicates X: 10 3.491 1.733 0.483 0.205 0.667 0.444 N 0.964 Y: 19 25.409 1.988 0.599 0.893 1.000 0.833 CB 1.352 19 residues pruned to eliminate duplicates Z: 23 23.976 1.869 0.680 0.910 0.955 0.682 CB 1.209 23 residues pruned to eliminate duplicates Z: 9 9.856 1.664 0.286 0.832 1.000 0.750 O 1.223 Z: 11 4.068 1.469 0.186 0.519 0.800 0.700 N 0.905 6 1.243 1.199 0.212 0.361 0.600 0.400 CB 0.741 ? Z: 35 21.631 1.793 0.689 0.869 0.912 0.559 CB 0.982 35 residues pruned to eliminate duplicates Z: 9 8.337 1.616 0.677 0.645 0.875 0.625 N 1.085 Z: 7 7.841 1.907 0.185 0.857 1.000 0.167 CB 1.044 7 residues pruned to eliminate duplicates Z: 12 13.807 2.032 0.418 0.376 1.000 0.818 CB 1.650 21 residues pruned to eliminate duplicates Z: 15 9.162 1.696 0.437 0.856 0.929 0.857 CB 0.798 15 residues pruned to eliminate duplicates Z: 25 17.063 1.565 0.704 0.876 0.917 0.708 CB 1.035 7 residues pruned to eliminate duplicates Z: 23 17.003 1.799 0.594 0.856 0.909 0.727 CB 1.025 23 residues pruned to eliminate duplicates Z: 6 4.141 1.362 0.317 0.700 1.000 0.400 N 0.861 Z: 7 4.606 1.766 0.310 0.842 1.000 0.833 CB 0.605 Z: 24 16.491 1.761 0.621 0.848 0.826 0.348 CB 1.082 12 residues pruned to eliminate duplicates Z: 14 21.378 1.987 0.524 0.909 1.000 0.769 O 1.390 14 residues pruned to eliminate duplicates Z: 8 2.798 1.619 0.448 0.479 0.571 0.286 CB 0.806 Z: 16 14.474 1.737 0.609 0.912 0.933 0.867 CB 1.014 15 residues pruned to eliminate duplicates Z: 8 8.853 1.875 0.306 0.788 1.000 0.714 CB 1.060 8 residues pruned to eliminate duplicates Z: 7 4.194 1.544 0.429 0.321 0.833 0.500 O 1.135 Z: 38 29.783 1.883 0.630 0.899 0.973 0.730 CB 1.172 38 residues pruned to eliminate duplicates Z: 18 4.652 1.589 0.326 0.438 0.765 0.412 CB 0.747 Z: 7 4.790 1.546 0.045 0.771 0.833 0.667 CB 1.143 Z: 12 6.619 1.582 0.544 0.408 0.818 0.364 CB 1.100 12 residues pruned to eliminate duplicates Z: 16 15.333 1.763 0.459 0.848 0.867 0.667 CB 1.318 Z: 21 6.388 1.575 0.142 0.389 0.900 0.550 CB 0.992 Z: 7 4.130 1.677 0.086 0.809 0.667 0.667 CB 1.062 Z: 18 18.635 2.010 0.318 0.933 1.000 0.941 CB 1.191 18 residues pruned to eliminate duplicates Z: 20 16.146 1.685 0.363 0.855 0.947 0.789 CB 1.256 19 residues pruned to eliminate duplicates Z: 9 7.391 1.601 0.555 0.584 0.875 0.625 CB 1.107 Z: 7 5.322 1.576 0.040 0.565 1.000 0.833 C 1.245 Z: 10 4.151 1.526 0.056 0.653 0.889 0.667 N 0.838 Z: 15 18.910 1.788 0.654 0.912 1.000 0.714 CB 1.211 15 residues pruned to eliminate duplicates Z: 11 10.008 1.730 0.696 0.823 0.900 0.700 CB 0.906 11 residues pruned to eliminate duplicates Z: 10 12.979 1.686 0.598 0.920 1.000 1.000 CB 1.130 Z: 13 20.680 1.824 0.975 0.879 1.000 0.833 CB 1.202 13 residues pruned to eliminate duplicates Z: 15 14.793 1.552 0.750 0.911 1.000 0.929 CB 1.032 Z: 24 12.506 1.741 0.530 0.505 0.783 0.565 CB 1.244 12 residues pruned to eliminate duplicates Z: 8 4.111 1.730 0.202 0.860 0.857 0.714 CB 0.641 Z: 35 29.036 1.914 0.499 0.939 0.971 0.912 CB 1.243 31 residues pruned to eliminate duplicates Z: 10 8.390 1.861 0.406 0.675 0.778 0.667 CB 1.169 10 residues pruned to eliminate duplicates Z: 20 14.982 1.861 0.535 0.893 0.842 0.421 CB 1.025 20 residues pruned to eliminate duplicates Z: 14 7.522 1.562 0.566 0.740 0.769 0.615 CB 0.895 14 residues pruned to eliminate duplicates Z: 8 7.218 1.729 0.015 0.693 1.000 0.714 CB 1.303 12 residues pruned to eliminate duplicates Z: 29 23.269 1.794 0.645 0.910 0.893 0.714 CB 1.183 30 residues pruned to eliminate duplicates Z: 7 3.419 1.816 -0.036 0.376 0.833 0.667 O 1.092 7 residues pruned to eliminate duplicates Z: 10 13.583 1.768 0.494 0.878 1.000 0.778 CB 1.244 18 residues pruned to eliminate duplicates Z: 28 15.014 1.813 0.553 0.864 0.741 0.481 CB 1.016 28 residues pruned to eliminate duplicates Z: 15 9.105 1.779 0.458 0.652 0.714 0.571 CB 1.140 14 residues pruned to eliminate duplicates Z: 6 3.779 1.503 0.350 0.396 0.800 0.400 CB 1.163 Z: 14 4.818 1.460 0.676 0.223 0.769 0.308 CB 0.982 Z: 10 5.221 1.950 0.736 0.894 1.000 0.889 CB 0.369 Z: 18 15.582 1.851 0.664 0.860 0.882 0.647 CB 1.023 18 residues pruned to eliminate duplicates Z: 17 5.482 1.709 0.180 0.385 0.688 0.500 CB 1.117 16 residues pruned to eliminate duplicates Z: 12 4.365 1.361 0.365 0.362 0.818 0.455 CB 1.004 Z: 6 5.924 1.580 0.240 0.671 1.000 1.000 CB 1.155 Z: 21 5.914 1.563 0.200 0.498 0.700 0.550 CB 1.009 8 residues pruned to eliminate duplicates Z: 6 6.031 1.612 0.639 0.651 0.800 0.800 CB 1.109 Z: 11 5.166 1.518 -0.073 0.467 1.000 0.600 CB 1.201 7 residues pruned to eliminate duplicates Z: 7 4.983 1.637 0.216 0.575 0.833 0.333 N 1.141 7 residues pruned to eliminate duplicates Z: 8 6.120 1.744 0.133 0.632 0.857 0.571 CB 1.206 5 residues pruned to eliminate duplicates Z: 9 7.168 1.712 0.202 0.695 0.875 0.500 CB 1.178 Z: 7 3.475 1.406 0.320 0.833 0.833 0.667 CB 0.688 Z: 7 2.106 1.708 0.346 0.281 0.667 0.333 CB 0.718 Z: 19 12.866 1.667 0.617 0.893 1.000 0.500 CB 0.807 19 residues pruned to eliminate duplicates Z: 8 3.555 1.468 0.482 0.286 0.714 0.571 CB 1.101 Z: 8 5.924 1.629 0.600 0.464 0.857 0.571 N 1.040 Z: 17 13.613 1.703 0.546 0.770 0.875 0.688 CB 1.163 17 residues pruned to eliminate duplicates Z: 9 3.183 1.515 0.126 0.322 0.750 0.625 CB 1.069 Z: 15 14.376 1.678 0.689 0.811 0.929 0.786 CB 1.114 24 residues pruned to eliminate duplicates Z: 19 11.589 1.922 0.324 0.380 0.778 0.611 O 1.568 19 residues pruned to eliminate duplicates Z: 25 11.469 1.687 0.656 0.569 0.708 0.458 CB 1.107 25 residues pruned to eliminate duplicates Z: 6 3.636 1.473 0.389 0.807 1.000 0.600 CB 0.608 5 residues pruned to eliminate duplicates Z: 36 25.066 1.858 0.379 0.913 1.000 0.857 CB 1.170 36 residues pruned to eliminate duplicates Z: 7 2.008 1.631 0.248 0.741 0.833 0.833 CB 0.389 Z: 6 2.058 1.729 0.213 0.691 0.800 0.400 CB 0.461 Z: 12 7.810 1.693 0.548 0.487 0.727 0.636 CB 1.251 Z: 9 3.172 1.454 0.206 0.349 0.625 0.250 CB 1.205 Z: 12 5.223 1.364 0.449 0.297 0.909 0.364 CB 1.101 Z: 11 7.599 1.526 0.388 0.581 0.900 0.500 CB 1.166 Z: 10 7.181 1.543 0.587 0.827 0.889 0.667 CB 0.829 Z: 11 15.189 1.677 0.790 0.851 0.900 0.800 CB 1.316 11 residues pruned to eliminate duplicates Z: 6 4.822 1.730 0.286 0.704 0.800 0.800 CB 1.006 6 residues pruned to eliminate duplicates Z: 18 16.289 1.726 0.577 0.848 0.882 0.824 CB 1.220 18 residues pruned to eliminate duplicates Z: 7 2.811 1.268 0.643 0.363 0.833 0.833 N 0.766 Z: 28 24.624 1.909 0.751 0.853 0.889 0.667 CB 1.180 28 residues pruned to eliminate duplicates Z: 10 11.608 1.697 0.454 0.849 1.000 0.556 CB 1.163 10 residues pruned to eliminate duplicates Z: 7 4.122 1.854 0.820 0.777 1.000 0.833 CB 0.391 7 residues pruned to eliminate duplicates Z: 6 6.740 1.718 0.635 0.529 1.000 0.800 CB 1.043 6 residues pruned to eliminate duplicates Z: 6 8.179 1.646 0.862 0.735 0.800 0.600 CB 1.208 6 residues pruned to eliminate duplicates Z: 6 7.264 1.491 0.980 0.759 0.800 0.600 CB 1.092 6 residues pruned to eliminate duplicates Z: 14 14.850 1.890 0.630 0.923 0.846 0.462 CB 1.111 14 residues pruned to eliminate duplicates Z: 6 4.218 1.420 0.312 0.486 1.000 0.400 CB 1.027 Z: 43 29.141 1.814 0.842 0.911 0.952 0.643 CB 1.001 42 residues pruned to eliminate duplicates Z: 9 4.486 1.683 0.307 0.301 0.750 0.500 CB 1.199 9 residues pruned to eliminate duplicates Z: 7 5.538 1.571 0.620 0.444 0.833 0.667 CB 1.130 6 residues pruned to eliminate duplicates Z: 37 27.364 1.860 0.547 0.897 1.000 0.861 CB 1.135 37 residues pruned to eliminate duplicates Z: 10 15.608 1.774 0.827 0.879 1.000 0.889 O 1.164 10 residues pruned to eliminate duplicates Z: 9 4.697 1.744 0.335 0.539 0.750 0.625 CB 0.915 9 residues pruned to eliminate duplicates 6 0.767 1.313 0.294 0.294 0.400 0.400 N 0.636 ? Z: 8 3.927 1.592 0.353 0.222 0.714 0.429 CB 1.337 Z: 18 7.251 1.447 0.548 0.447 0.824 0.353 CB 1.007 7 residues pruned to eliminate duplicates Z: 9 14.320 1.802 0.425 0.877 1.000 1.000 CB 1.432 9 residues pruned to eliminate duplicates Z: 7 5.985 1.605 0.343 0.648 1.000 0.500 N 0.988 Z: 7 2.398 1.527 -0.085 0.557 0.833 0.333 N 0.795 Z: 7 2.533 1.373 0.215 0.420 0.667 0.500 N 1.010 Z: 9 5.568 1.470 0.422 0.619 0.750 0.625 CB 1.122 9 residues pruned to eliminate duplicates Z: 6 3.541 1.556 0.321 0.289 0.800 0.600 C 1.221 Using tripeptides from previous cycle as seeds Z: 7 4.593 1.714 0.410 0.642 0.833 0.333 CB 0.815 7 residues pruned to eliminate duplicates Z: 16 14.218 1.735 0.624 0.618 0.933 0.733 CB 1.249 18 residues pruned to eliminate duplicates Z: 13 12.217 1.739 0.827 0.712 0.750 0.417 CB 1.222 13 residues pruned to eliminate duplicates Z: 14 15.370 1.681 0.722 0.686 0.923 0.385 CB 1.345 14 residues pruned to eliminate duplicates Z: 19 14.432 1.683 0.598 0.569 0.944 0.611 N 1.253 17 residues pruned to eliminate duplicates Z: 12 19.306 1.816 0.676 0.902 1.000 0.909 CB 1.365 12 residues pruned to eliminate duplicates Z: 21 14.774 1.742 0.563 0.506 0.900 0.400 CB 1.341 20 residues pruned to eliminate duplicates Z: 16 16.274 1.691 0.782 0.740 0.933 0.600 CB 1.205 16 residues pruned to eliminate duplicates Z: 18 14.552 1.680 0.813 0.543 1.000 0.471 CB 1.110 18 residues pruned to eliminate duplicates Z: 17 11.300 1.791 0.385 0.605 0.812 0.562 CB 1.268 17 residues pruned to eliminate duplicates Z: 6 3.046 1.743 0.221 0.282 0.600 0.200 O 1.364 6 residues pruned to eliminate duplicates Z: 6 2.632 1.745 0.069 0.298 0.800 0.000 CB 0.989 6 residues pruned to eliminate duplicates Z: 7 2.627 1.684 0.351 0.235 0.500 0.000 CB 1.282 7 residues pruned to eliminate duplicates Z: 20 11.516 1.671 0.626 0.561 0.737 0.474 CB 1.244 20 residues pruned to eliminate duplicates 6 1.649 1.727 -0.055 0.288 0.600 0.200 CB 0.955 ? Z: 9 7.401 1.760 0.298 0.739 0.875 0.625 O 1.057 9 residues pruned to eliminate duplicates Z: 12 7.087 1.913 0.163 0.517 0.909 0.545 CB 1.039 12 residues pruned to eliminate duplicates Z: 10 6.993 1.717 0.211 0.594 0.778 0.556 CB 1.317 10 residues pruned to eliminate duplicates Z: 8 10.121 1.738 0.664 0.640 0.857 0.571 N 1.353 8 residues pruned to eliminate duplicates Z: 15 14.703 1.817 0.359 0.723 0.929 0.857 CB 1.401 15 residues pruned to eliminate duplicates Z: 12 14.006 1.677 0.822 0.810 0.909 0.818 O 1.160 12 residues pruned to eliminate duplicates Z: 11 14.583 1.919 0.540 0.836 1.000 0.900 CB 1.168 11 residues pruned to eliminate duplicates Z: 20 17.055 1.903 0.686 0.708 0.842 0.579 CB 1.199 20 residues pruned to eliminate duplicates Z: 19 17.024 1.933 0.536 0.726 0.889 0.500 CB 1.241 19 residues pruned to eliminate duplicates Z: 13 14.337 1.827 0.819 0.698 0.917 0.500 CB 1.134 13 residues pruned to eliminate duplicates Z: 15 17.153 1.809 0.788 0.821 1.000 0.571 CB 1.072 15 residues pruned to eliminate duplicates Z: 24 24.827 1.895 0.724 0.767 0.957 0.565 CB 1.307 24 residues pruned to eliminate duplicates Z: 14 14.071 1.898 0.904 0.710 0.846 0.692 CB 1.055 14 residues pruned to eliminate duplicates Z: 16 16.785 1.891 0.736 0.765 0.867 0.667 CB 1.204 16 residues pruned to eliminate duplicates Z: 19 16.254 1.833 0.811 0.807 0.833 0.556 CB 1.059 19 residues pruned to eliminate duplicates Z: 13 15.716 1.867 0.836 0.823 0.833 0.500 CB 1.200 13 residues pruned to eliminate duplicates Z: 16 20.630 1.915 0.907 0.793 0.933 0.600 CB 1.209 16 residues pruned to eliminate duplicates Z: 26 15.664 1.820 0.692 0.687 0.840 0.440 CB 1.021 26 residues pruned to eliminate duplicates Z: 30 19.589 1.880 0.539 0.743 0.862 0.586 CB 1.174 30 residues pruned to eliminate duplicates Z: 23 22.358 1.911 0.720 0.747 0.955 0.636 CB 1.219 23 residues pruned to eliminate duplicates Z: 22 21.047 1.932 0.615 0.757 0.905 0.667 CB 1.293 22 residues pruned to eliminate duplicates Z: 25 23.858 1.918 0.624 0.874 1.000 0.625 CB 1.138 25 residues pruned to eliminate duplicates Z: 20 23.582 2.005 0.636 0.924 0.947 0.789 CB 1.222 20 residues pruned to eliminate duplicates Z: 22 22.313 1.923 0.736 0.842 0.952 0.810 CB 1.141 22 residues pruned to eliminate duplicates Z: 24 17.346 1.923 0.786 0.788 0.826 0.435 CB 0.989 24 residues pruned to eliminate duplicates Z: 17 13.443 1.801 0.938 0.665 0.688 0.562 CB 1.203 17 residues pruned to eliminate duplicates Z: 29 27.366 1.926 0.703 0.830 0.929 0.571 CB 1.277 29 residues pruned to eliminate duplicates Z: 34 23.045 1.830 0.586 0.766 0.818 0.667 CB 1.335 34 residues pruned to eliminate duplicates Z: 35 19.699 1.827 0.521 0.593 0.882 0.529 CB 1.260 49 residues pruned to eliminate duplicates Z: 22 12.809 1.770 0.492 0.670 0.762 0.524 CB 1.187 22 residues pruned to eliminate duplicates Z: 27 24.543 1.951 0.793 0.851 0.885 0.500 CB 1.152 27 residues pruned to eliminate duplicates Z: 12 9.237 1.784 0.433 0.570 0.818 0.364 CB 1.245 12 residues pruned to eliminate duplicates Z: 11 11.268 1.822 0.663 0.788 0.800 0.400 CB 1.141 11 residues pruned to eliminate duplicates Z: 36 24.823 1.851 0.757 0.755 0.914 0.571 CB 1.125 36 residues pruned to eliminate duplicates Z: 8 5.918 1.872 0.472 0.642 0.571 0.429 CB 1.244 8 residues pruned to eliminate duplicates Z: 39 21.638 1.766 0.734 0.744 0.921 0.368 CB 1.001 37 residues pruned to eliminate duplicates Z: 16 12.085 1.570 0.626 0.822 0.867 0.600 CB 1.067 16 residues pruned to eliminate duplicates Z: 42 30.486 1.824 0.869 0.894 0.951 0.585 CB 1.054 45 residues pruned to eliminate duplicates Z: 19 14.467 1.783 0.515 0.865 0.833 0.611 CB 1.109 19 residues pruned to eliminate duplicates Z: 25 18.825 1.741 0.677 0.861 1.000 0.625 CB 0.967 25 residues pruned to eliminate duplicates Z: 36 30.947 1.882 0.878 0.881 0.971 0.629 CB 1.103 35 residues pruned to eliminate duplicates Z: 9 5.515 1.489 0.230 0.703 1.000 0.500 CB 0.885 8 residues pruned to eliminate duplicates Z: 29 14.480 1.548 0.404 0.769 0.929 0.786 O 1.069 28 residues pruned to eliminate duplicates Z: 6 4.335 1.563 0.296 0.775 0.800 0.600 CB 0.938 7 residues pruned to eliminate duplicates Z: 18 12.396 1.631 0.546 0.827 0.941 0.647 O 0.955 17 residues pruned to eliminate duplicates Z: 24 20.105 1.643 0.565 0.852 0.957 0.652 CB 1.260 25 residues pruned to eliminate duplicates Z: 22 18.320 1.711 0.436 0.868 0.905 0.810 CB 1.315 23 residues pruned to eliminate duplicates Z: 16 8.276 1.603 0.176 0.769 0.733 0.400 N 1.217 16 residues pruned to eliminate duplicates Z: 8 5.477 1.660 0.295 0.531 0.714 0.286 CB 1.307 8 residues pruned to eliminate duplicates Z: 23 10.284 1.674 0.414 0.591 0.682 0.409 CB 1.245 22 residues pruned to eliminate duplicates Z: 23 18.964 1.647 0.539 0.861 1.000 0.909 CB 1.172 22 residues pruned to eliminate duplicates Z: 24 18.353 1.632 0.561 0.846 0.957 0.696 CB 1.166 24 residues pruned to eliminate duplicates Z: 21 14.100 1.729 0.310 0.676 0.900 0.650 CB 1.316 21 residues pruned to eliminate duplicates Z: 15 13.957 1.682 0.448 0.712 0.929 0.786 CB 1.361 15 residues pruned to eliminate duplicates Z: 20 11.083 1.630 0.449 0.597 0.789 0.632 CB 1.242 20 residues pruned to eliminate duplicates Z: 23 12.340 1.679 0.376 0.657 0.864 0.636 CB 1.140 23 residues pruned to eliminate duplicates Z: 15 14.478 1.775 0.649 0.836 0.857 0.714 CB 1.154 15 residues pruned to eliminate duplicates Z: 22 15.837 1.712 0.492 0.688 0.905 0.619 N 1.259 22 residues pruned to eliminate duplicates Z: 16 14.726 1.776 0.575 0.718 0.867 0.533 CB 1.287 16 residues pruned to eliminate duplicates Z: 21 17.117 1.752 0.443 0.831 0.900 0.700 CB 1.264 21 residues pruned to eliminate duplicates Z: 16 10.457 1.696 0.350 0.675 0.800 0.533 N 1.255 16 residues pruned to eliminate duplicates Z: 19 13.318 1.681 0.617 0.777 0.778 0.611 CB 1.162 19 residues pruned to eliminate duplicates Z: 18 13.713 1.696 0.423 0.755 0.941 0.647 CB 1.167 18 residues pruned to eliminate duplicates Z: 7 2.589 1.478 0.260 0.226 0.667 0.333 CB 1.172 4 residues pruned to eliminate duplicates Z: 10 8.174 1.700 0.097 0.890 1.000 0.778 O 1.052 14 residues pruned to eliminate duplicates Z: 11 11.847 1.639 0.420 0.875 1.000 0.900 CB 1.171 8 residues pruned to eliminate duplicates Z: 10 7.298 1.646 0.096 0.818 1.000 0.889 CB 1.023 10 residues pruned to eliminate duplicates Z: 12 6.652 1.606 0.334 0.614 0.727 0.545 N 1.155 12 residues pruned to eliminate duplicates Z: 11 7.018 1.580 0.351 0.655 0.900 0.600 CB 1.000 11 residues pruned to eliminate duplicates Z: 11 9.869 1.627 0.274 0.837 0.900 0.800 CB 1.251 11 residues pruned to eliminate duplicates Z: 14 10.309 1.591 0.209 0.847 1.000 0.769 CB 1.104 14 residues pruned to eliminate duplicates Z: 14 8.893 1.588 0.438 0.669 0.769 0.615 CB 1.201 14 residues pruned to eliminate duplicates Z: 10 4.651 1.555 -0.011 0.388 0.889 0.556 CB 1.277 10 residues pruned to eliminate duplicates 7 1.697 1.431 0.043 0.111 0.667 0.333 O 1.140 ? Z: 10 3.270 1.540 0.195 0.171 0.667 0.333 N 1.325 7 1.875 1.560 0.476 0.718 0.833 0.500 CB 0.328 ? Z: 7 4.850 1.419 0.866 0.763 0.667 0.333 CB 0.888 Z: 6 3.146 1.365 0.627 0.689 0.600 0.400 O 0.888 4 residues pruned to eliminate duplicates Z: 16 13.159 1.551 0.735 0.886 0.933 0.733 CB 0.976 17 residues pruned to eliminate duplicates Z: 8 4.086 1.425 0.429 0.722 0.857 0.429 O 0.724 8 residues pruned to eliminate duplicates Z: 12 10.407 1.693 0.490 0.762 0.909 0.727 CB 1.084 12 residues pruned to eliminate duplicates Z: 12 7.681 1.476 0.575 0.659 0.818 0.273 N 1.050 12 residues pruned to eliminate duplicates Z: 12 10.714 1.665 0.550 0.781 1.000 0.727 CB 0.977 12 residues pruned to eliminate duplicates Z: 15 11.068 1.612 0.515 0.647 0.857 0.714 CB 1.232 15 residues pruned to eliminate duplicates Z: 12 10.966 1.727 0.494 0.786 0.909 0.818 CB 1.096 12 residues pruned to eliminate duplicates Z: 10 9.752 1.746 0.510 0.667 0.889 0.667 CB 1.188 10 residues pruned to eliminate duplicates Z: 12 7.342 1.642 0.494 0.640 0.818 0.455 CB 0.968 12 residues pruned to eliminate duplicates Z: 12 12.132 1.699 0.599 0.855 1.000 0.909 CB 0.994 12 residues pruned to eliminate duplicates Z: 13 11.676 1.716 0.508 0.783 0.917 0.833 CB 1.107 13 residues pruned to eliminate duplicates Z: 13 10.229 1.715 0.203 0.758 1.000 0.750 CB 1.139 10 residues pruned to eliminate duplicates Z: 12 10.330 1.712 0.382 0.879 1.000 1.000 CB 0.955 12 residues pruned to eliminate duplicates Z: 7 7.772 1.689 0.293 0.587 1.000 0.833 CB 1.337 7 residues pruned to eliminate duplicates Z: 15 13.393 1.663 0.543 0.732 1.000 0.571 CB 1.132 15 residues pruned to eliminate duplicates Z: 16 12.304 1.641 0.557 0.687 0.933 0.467 CB 1.122 15 residues pruned to eliminate duplicates Z: 6 5.430 1.677 0.301 0.482 1.000 0.800 O 1.133 6 residues pruned to eliminate duplicates Z: 12 7.949 1.752 0.213 0.502 1.000 0.727 CB 1.126 12 residues pruned to eliminate duplicates Z: 19 13.772 1.884 0.272 0.652 0.944 0.722 CB 1.245 19 residues pruned to eliminate duplicates Z: 19 12.428 1.760 0.418 0.646 0.944 0.722 O 1.085 19 residues pruned to eliminate duplicates Z: 23 11.740 1.764 0.387 0.501 0.818 0.545 CB 1.249 23 residues pruned to eliminate duplicates Z: 15 8.192 1.834 0.108 0.468 0.786 0.643 O 1.417 15 residues pruned to eliminate duplicates Z: 16 15.369 1.747 0.509 0.907 1.000 0.933 CB 1.069 16 residues pruned to eliminate duplicates Z: 19 14.462 1.805 0.508 0.632 0.833 0.556 CB 1.327 19 residues pruned to eliminate duplicates Z: 20 14.006 1.861 0.408 0.538 0.895 0.474 CB 1.320 20 residues pruned to eliminate duplicates Z: 19 14.330 1.901 0.303 0.655 0.889 0.778 CB 1.328 19 residues pruned to eliminate duplicates Z: 9 9.277 1.873 0.592 0.680 0.750 0.750 CB 1.243 9 residues pruned to eliminate duplicates Z: 20 17.559 1.909 0.496 0.624 0.895 0.789 CB 1.402 20 residues pruned to eliminate duplicates Z: 10 16.258 1.908 0.767 0.870 0.889 0.889 CB 1.319 10 residues pruned to eliminate duplicates Z: 20 16.271 1.905 0.359 0.654 0.895 0.789 CB 1.396 19 residues pruned to eliminate duplicates Z: 15 13.218 1.797 0.527 0.861 0.929 0.643 CB 1.019 15 residues pruned to eliminate duplicates Z: 21 16.289 1.881 0.470 0.684 0.900 0.600 CB 1.235 21 residues pruned to eliminate duplicates Z: 19 15.328 1.849 0.411 0.631 0.944 0.778 O 1.296 19 residues pruned to eliminate duplicates Z: 28 10.903 1.693 0.321 0.470 0.815 0.407 CB 1.187 29 residues pruned to eliminate duplicates Z: 17 17.741 1.729 0.511 0.890 1.000 0.625 CB 1.222 17 residues pruned to eliminate duplicates Z: 17 9.071 1.450 0.442 0.880 1.000 0.875 CB 0.786 17 residues pruned to eliminate duplicates Z: 10 7.036 1.752 0.193 0.706 0.778 0.667 CB 1.196 10 residues pruned to eliminate duplicates Z: 15 7.065 1.536 0.243 0.506 0.786 0.500 CB 1.251 15 residues pruned to eliminate duplicates Z: 11 7.674 1.742 0.344 0.496 0.800 0.500 CB 1.301 11 residues pruned to eliminate duplicates Z: 9 7.219 1.767 0.256 0.721 0.750 0.625 CB 1.257 9 residues pruned to eliminate duplicates Z: 10 10.683 1.777 0.305 0.745 0.889 0.778 CB 1.387 10 residues pruned to eliminate duplicates Z: 14 7.501 1.692 0.736 0.433 0.615 0.308 CB 1.233 14 residues pruned to eliminate duplicates Z: 14 11.853 1.648 0.594 0.768 1.000 0.538 CB 0.988 14 residues pruned to eliminate duplicates Z: 7 10.731 1.680 0.815 0.779 1.000 0.500 CB 1.124 7 residues pruned to eliminate duplicates Z: 18 9.028 1.575 0.518 0.621 0.824 0.529 CB 0.992 18 residues pruned to eliminate duplicates Z: 18 13.059 1.599 0.660 0.627 0.941 0.529 CB 1.125 14 residues pruned to eliminate duplicates Z: 11 5.283 1.534 0.441 0.759 0.600 0.500 CB 1.001 11 residues pruned to eliminate duplicates Z: 17 9.665 1.573 0.609 0.665 0.875 0.438 CB 0.937 17 residues pruned to eliminate duplicates Z: 9 3.944 1.391 0.080 0.611 1.000 0.250 CB 0.835 9 residues pruned to eliminate duplicates Z: 9 3.933 1.526 0.184 0.286 0.875 0.250 N 1.119 9 residues pruned to eliminate duplicates Z: 10 2.673 1.465 0.294 0.229 0.667 0.111 N 0.967 Z: 11 6.453 1.358 0.337 0.662 0.900 0.700 CB 1.074 4 residues pruned to eliminate duplicates Z: 8 5.867 1.718 0.210 0.874 1.000 0.857 CB 0.777 23 residues pruned to eliminate duplicates Z: 9 5.718 1.694 0.534 0.793 0.875 0.875 CB 0.687 9 residues pruned to eliminate duplicates Z: 7 6.615 1.721 0.440 0.655 0.833 0.667 CB 1.132 7 residues pruned to eliminate duplicates Z: 7 7.947 1.700 0.858 0.622 0.833 0.500 CB 1.098 7 residues pruned to eliminate duplicates Z: 9 6.755 1.708 0.544 0.837 1.000 0.875 CB 0.678 9 residues pruned to eliminate duplicates Z: 9 9.819 1.713 0.811 0.876 1.000 1.000 CB 0.814 9 residues pruned to eliminate duplicates Z: 9 7.815 1.737 0.642 0.823 0.875 0.750 CB 0.837 9 residues pruned to eliminate duplicates Z: 8 3.197 1.672 0.236 0.462 0.714 0.429 CB 0.850 8 residues pruned to eliminate duplicates 7 1.201 1.073 0.093 0.220 0.667 0.167 CA 0.871 ? Z: 7 2.550 1.597 0.308 0.376 0.500 0.167 CB 1.137 5 residues pruned to eliminate duplicates Z: 7 3.448 1.434 0.629 0.553 0.500 0.167 CB 1.144 7 residues pruned to eliminate duplicates Z: 17 6.599 1.557 0.292 0.332 1.000 0.375 CB 0.986 9 residues pruned to eliminate duplicates Z: 8 4.444 1.497 0.492 0.851 0.857 0.714 CB 0.649 Z: 22 14.550 1.661 0.553 0.929 1.000 0.905 CB 0.862 30 residues pruned to eliminate duplicates Z: 11 9.668 1.564 0.741 0.896 0.900 0.700 CB 0.894 19 residues pruned to eliminate duplicates Z: 11 9.580 1.698 0.559 0.847 0.900 0.800 CB 0.944 11 residues pruned to eliminate duplicates Z: 12 8.919 1.611 0.677 0.611 0.818 0.545 N 1.094 12 residues pruned to eliminate duplicates Z: 10 10.889 1.684 0.543 0.792 0.889 0.778 CB 1.217 10 residues pruned to eliminate duplicates Z: 15 9.855 1.685 0.779 0.728 0.857 0.500 CB 0.835 15 residues pruned to eliminate duplicates Z: 20 11.709 1.759 0.491 0.715 0.737 0.632 CB 1.144 20 residues pruned to eliminate duplicates Z: 15 11.618 1.849 0.399 0.733 0.786 0.571 O 1.239 15 residues pruned to eliminate duplicates Z: 15 15.327 1.797 0.597 0.711 0.857 0.714 CB 1.374 15 residues pruned to eliminate duplicates Z: 16 17.865 1.814 0.579 0.826 0.933 0.800 CB 1.301 16 residues pruned to eliminate duplicates Z: 16 17.647 1.806 0.874 0.779 0.867 0.533 N 1.214 16 residues pruned to eliminate duplicates Z: 21 22.932 1.814 0.794 0.817 0.950 0.700 CB 1.259 21 residues pruned to eliminate duplicates Z: 21 15.305 1.708 0.703 0.703 0.800 0.450 CB 1.222 21 residues pruned to eliminate duplicates Z: 21 13.631 1.733 0.676 0.610 0.800 0.550 CB 1.181 21 residues pruned to eliminate duplicates Z: 21 17.917 1.804 0.876 0.763 0.900 0.600 CB 1.041 21 residues pruned to eliminate duplicates Z: 23 19.645 1.796 0.778 0.790 0.864 0.727 CB 1.177 23 residues pruned to eliminate duplicates Z: 27 26.699 1.806 0.677 0.875 0.962 0.692 CB 1.307 27 residues pruned to eliminate duplicates Z: 15 11.160 1.817 0.823 0.764 0.786 0.214 CB 0.907 15 residues pruned to eliminate duplicates Z: 28 19.178 1.700 0.717 0.874 0.852 0.407 CB 1.081 28 residues pruned to eliminate duplicates Z: 28 26.899 1.886 0.772 0.861 0.926 0.481 CB 1.230 29 residues pruned to eliminate duplicates Z: 12 14.610 1.660 0.721 0.812 1.000 0.545 CB 1.175 12 residues pruned to eliminate duplicates Z: 16 16.680 1.771 0.832 0.691 0.933 0.467 CB 1.194 13 residues pruned to eliminate duplicates Z: 20 15.625 1.668 0.416 0.855 0.947 0.632 O 1.182 12 residues pruned to eliminate duplicates Z: 13 14.580 1.757 0.594 0.882 0.917 0.917 O 1.186 13 residues pruned to eliminate duplicates Z: 21 20.701 1.817 0.873 0.822 0.850 0.500 CB 1.210 21 residues pruned to eliminate duplicates Z: 21 13.046 1.707 0.304 0.637 0.900 0.550 N 1.281 21 residues pruned to eliminate duplicates Z: 30 21.476 1.786 0.705 0.744 0.828 0.552 CB 1.272 30 residues pruned to eliminate duplicates Z: 12 8.317 1.688 0.502 0.712 0.636 0.091 N 1.282 12 residues pruned to eliminate duplicates Z: 24 17.432 1.823 0.606 0.771 0.739 0.435 N 1.322 24 residues pruned to eliminate duplicates Z: 24 10.652 1.611 0.570 0.592 0.696 0.348 N 1.156 24 residues pruned to eliminate duplicates Z: 9 5.246 1.601 0.244 0.520 0.875 0.375 CB 1.043 9 residues pruned to eliminate duplicates Z: 11 9.730 1.620 0.363 0.685 1.000 0.700 CB 1.175 11 residues pruned to eliminate duplicates Z: 11 5.747 1.717 0.060 0.627 0.800 0.500 CB 1.108 11 residues pruned to eliminate duplicates Z: 28 22.857 1.741 0.796 0.824 0.963 0.519 CB 1.103 28 residues pruned to eliminate duplicates Z: 32 23.323 1.774 0.642 0.869 0.935 0.484 CB 1.123 32 residues pruned to eliminate duplicates Z: 21 16.953 1.716 0.419 0.805 0.950 0.550 CB 1.257 21 residues pruned to eliminate duplicates Z: 17 6.098 1.541 0.279 0.305 0.812 0.375 CB 1.183 17 residues pruned to eliminate duplicates Z: 12 5.607 1.667 0.342 0.206 0.727 0.364 O 1.471 11 residues pruned to eliminate duplicates Z: 6 5.627 1.833 0.204 0.349 1.000 0.800 CA 1.343 6 residues pruned to eliminate duplicates Z: 19 11.662 1.882 0.453 0.355 0.833 0.611 O 1.410 19 residues pruned to eliminate duplicates Z: 12 11.300 1.943 0.352 0.358 0.909 0.636 CB 1.664 12 residues pruned to eliminate duplicates Z: 14 9.746 1.966 0.600 0.327 0.692 0.538 CB 1.500 14 residues pruned to eliminate duplicates Z: 23 14.630 1.911 0.479 0.297 0.909 0.364 CB 1.523 23 residues pruned to eliminate duplicates Z: 21 12.262 1.954 0.377 0.457 0.750 0.400 O 1.420 21 residues pruned to eliminate duplicates Z: 7 5.769 1.988 -0.066 0.363 1.000 1.000 O 1.468 7 residues pruned to eliminate duplicates Z: 26 13.031 1.893 0.251 0.457 0.800 0.360 CB 1.437 26 residues pruned to eliminate duplicates Z: 14 15.068 2.085 0.443 0.400 0.923 0.615 O 1.671 14 residues pruned to eliminate duplicates Z: 17 15.882 2.068 0.428 0.445 0.812 0.625 CB 1.751 17 residues pruned to eliminate duplicates Z: 17 15.328 1.979 0.496 0.499 0.875 0.688 CB 1.481 17 residues pruned to eliminate duplicates Z: 22 22.141 2.062 0.499 0.666 0.905 0.571 CB 1.482 22 residues pruned to eliminate duplicates Z: 23 21.150 2.015 0.497 0.683 0.955 0.818 CB 1.324 23 residues pruned to eliminate duplicates Z: 27 21.966 2.023 0.479 0.541 0.962 0.500 CB 1.438 27 residues pruned to eliminate duplicates Z: 15 11.898 1.776 0.512 0.583 0.786 0.571 CB 1.392 15 residues pruned to eliminate duplicates Z: 27 18.208 1.952 0.370 0.501 0.846 0.538 CB 1.577 27 residues pruned to eliminate duplicates Z: 24 20.765 2.014 0.438 0.647 0.913 0.522 CB 1.428 24 residues pruned to eliminate duplicates Z: 25 20.232 2.019 0.378 0.563 0.917 0.583 CB 1.523 25 residues pruned to eliminate duplicates Z: 9 15.704 2.087 0.839 0.840 0.875 0.625 CB 1.234 9 residues pruned to eliminate duplicates Z: 21 22.550 2.022 0.529 0.673 0.900 0.500 CB 1.544 21 residues pruned to eliminate duplicates Z: 20 19.019 1.994 0.425 0.688 0.895 0.579 CB 1.444 20 residues pruned to eliminate duplicates Z: 25 24.477 1.978 0.709 0.618 0.875 0.625 CB 1.510 25 residues pruned to eliminate duplicates Z: 24 20.085 1.973 0.548 0.626 0.957 0.609 CB 1.273 24 residues pruned to eliminate duplicates Z: 32 21.324 1.991 0.475 0.558 0.871 0.742 CB 1.415 32 residues pruned to eliminate duplicates Z: 35 25.300 2.056 0.471 0.603 0.912 0.647 CB 1.427 35 residues pruned to eliminate duplicates Z: 24 20.756 2.040 0.507 0.707 0.870 0.783 CB 1.341 36 residues pruned to eliminate duplicates Z: 56 23.895 1.930 0.493 0.504 0.818 0.527 CB 1.362 56 residues pruned to eliminate duplicates Z: 45 28.278 2.000 0.444 0.591 0.932 0.727 CB 1.451 45 residues pruned to eliminate duplicates Z: 42 26.657 2.005 0.560 0.568 0.878 0.659 CB 1.419 42 residues pruned to eliminate duplicates Z: 28 12.957 1.803 0.405 0.399 0.778 0.444 CB 1.408 28 residues pruned to eliminate duplicates Z: 42 28.103 2.013 0.537 0.583 0.902 0.659 CB 1.451 42 residues pruned to eliminate duplicates Z: 46 20.869 1.977 0.474 0.501 0.800 0.356 CB 1.333 46 residues pruned to eliminate duplicates Z: 39 21.977 1.981 0.703 0.599 0.763 0.526 CB 1.259 39 residues pruned to eliminate duplicates Z: 51 23.913 1.875 0.610 0.593 0.800 0.500 CB 1.282 51 residues pruned to eliminate duplicates Z: 10 13.136 1.962 0.906 0.749 0.889 0.444 CB 1.055 10 residues pruned to eliminate duplicates Z: 13 10.136 1.929 0.415 0.481 0.917 0.500 CB 1.192 13 residues pruned to eliminate duplicates Z: 26 11.033 1.719 0.591 0.450 0.720 0.400 CB 1.179 26 residues pruned to eliminate duplicates Z: 20 18.151 1.922 0.622 0.752 0.895 0.737 CB 1.192 20 residues pruned to eliminate duplicates Z: 37 24.748 1.940 0.565 0.676 0.889 0.667 CB 1.299 37 residues pruned to eliminate duplicates Z: 19 8.308 1.776 0.472 0.423 0.778 0.444 CB 1.044 19 residues pruned to eliminate duplicates Z: 47 22.159 1.995 0.483 0.534 0.848 0.500 CB 1.260 47 residues pruned to eliminate duplicates Z: 20 23.051 1.935 0.784 0.787 0.947 0.632 CB 1.257 20 residues pruned to eliminate duplicates Z: 52 30.570 2.007 0.513 0.640 0.922 0.686 CB 1.342 52 residues pruned to eliminate duplicates Z: 36 27.898 2.000 0.619 0.753 0.914 0.543 CB 1.272 36 residues pruned to eliminate duplicates Z: 34 24.485 1.927 0.717 0.770 0.879 0.545 CB 1.154 34 residues pruned to eliminate duplicates Z: 28 17.774 1.862 0.549 0.656 0.815 0.593 CB 1.260 28 residues pruned to eliminate duplicates Z: 21 19.947 1.958 0.634 0.804 0.900 0.600 CB 1.188 21 residues pruned to eliminate duplicates Z: 65 24.301 1.853 0.452 0.535 0.797 0.422 CB 1.370 65 residues pruned to eliminate duplicates Z: 21 15.157 1.768 0.811 0.803 0.850 0.500 CB 0.955 21 residues pruned to eliminate duplicates Z: 11 8.475 1.584 0.828 0.567 0.800 0.300 CB 1.085 11 residues pruned to eliminate duplicates Z: 63 29.994 1.881 0.545 0.623 0.855 0.645 CB 1.366 63 residues pruned to eliminate duplicates Z: 10 8.428 1.603 0.477 0.816 0.889 0.778 O 1.015 10 residues pruned to eliminate duplicates Z: 12 12.733 1.737 0.654 0.515 0.909 0.455 CB 1.448 12 residues pruned to eliminate duplicates Z: 14 12.295 1.660 0.307 0.721 0.923 0.538 CB 1.395 14 residues pruned to eliminate duplicates Z: 18 17.317 1.685 0.540 0.771 0.941 0.765 CB 1.354 18 residues pruned to eliminate duplicates Z: 12 13.355 1.662 0.638 0.766 0.909 0.636 N 1.285 12 residues pruned to eliminate duplicates Z: 46 27.645 1.831 0.712 0.712 0.867 0.578 CB 1.252 45 residues pruned to eliminate duplicates Z: 15 16.282 1.707 0.634 0.833 0.929 0.643 CB 1.260 17 residues pruned to eliminate duplicates Z: 15 11.357 1.659 0.442 0.837 0.857 0.643 CB 1.107 13 residues pruned to eliminate duplicates Z: 19 16.783 1.673 0.730 0.803 0.889 0.667 CB 1.180 19 residues pruned to eliminate duplicates Z: 20 19.272 1.766 0.838 0.681 0.947 0.842 CB 1.217 20 residues pruned to eliminate duplicates Z: 7 9.689 1.805 0.442 0.831 0.833 0.833 N 1.370 7 residues pruned to eliminate duplicates Z: 24 14.167 1.764 0.756 0.678 0.783 0.478 CB 1.034 24 residues pruned to eliminate duplicates Z: 14 9.834 1.718 0.584 0.568 0.846 0.462 CB 1.109 14 residues pruned to eliminate duplicates Z: 16 10.707 1.672 0.601 0.662 0.733 0.333 CB 1.212 17 residues pruned to eliminate duplicates Z: 17 14.546 1.650 0.655 0.798 0.812 0.625 CB 1.263 17 residues pruned to eliminate duplicates Z: 7 5.832 1.458 0.705 0.801 0.667 0.500 N 1.104 5 residues pruned to eliminate duplicates Z: 10 7.384 1.313 0.600 0.761 1.000 0.556 O 0.929 8 residues pruned to eliminate duplicates Z: 8 6.597 1.430 0.781 0.754 0.857 0.571 CB 0.911 8 residues pruned to eliminate duplicates Z: 6 2.616 1.414 0.579 0.382 0.600 0.400 CB 0.991 6 residues pruned to eliminate duplicates Z: 7 6.250 1.398 0.400 0.800 1.000 0.667 O 1.002 7 residues pruned to eliminate duplicates Z: 9 5.178 1.307 0.540 0.880 0.875 0.750 CB 0.754 9 residues pruned to eliminate duplicates Z: 11 7.111 1.328 0.365 0.886 1.000 0.800 CB 0.895 11 residues pruned to eliminate duplicates 320 residues left after pruning, divided into chains as follows: A: 10 B: 11 C: 66 D: 34 E: 13 F: 23 G: 23 H: 19 I: 110 J: 11 CC for partial structure against native data = 45.10 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.587, Connect. = 0.646 for dens.mod. cycle 1 = 0.300, Contrast = 0.682, Connect. = 0.685 for dens.mod. cycle 2 = 0.300, Contrast = 0.796, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.806, Connect. = 0.718 for dens.mod. cycle 4 = 0.300, Contrast = 0.813, Connect. = 0.720 for dens.mod. cycle 5 = 0.300, Contrast = 0.811, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.812, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.810, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.809, Connect. = 0.725 for dens.mod. cycle 9 TimeTaking 34.97