null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:13:12 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vlc-2.5-parrot-hancs/1vlc-2.5-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vlc-2.5-parrot-hancs/1vlc-2.5-parrot-hancs.ins Phases from ./1vlc-2.5-parrot-hancs/1vlc-2.5-parrot-hancs.phi Native data from ./1vlc-2.5-parrot-hancs/1vlc-2.5-parrot-hancs.hkl Listing output to ./1vlc-2.5-parrot-hancs/1vlc-2.5-parrot-hancs.lst Phases output to ./1vlc-2.5-parrot-hancs/1vlc-2.5-parrot-hancs.phs Poly-Ala trace output to ./1vlc-2.5-parrot-hancs/1vlc-2.5-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 3 2 1 Allowed origin shift code: 10 16516 Reflections read from file ./1vlc-2.5-parrot-hancs/1vlc-2.5-parrot-hancs.phi 16516 Reflections read from file ./1vlc-2.5-parrot-hancs/1vlc-2.5-parrot-hancs.hkl 16516 Unique data, highest resolution = 2.460 Angstroms Anisotropic scaling: intensities multiplied by 0.000108h^2 +0.000108k^2 -0.000492l^2 +0.000000kl +0.000000hl +0.000108hk 28 Reflections with d > 2.660 and 0 in range 2.660 > d > 2.460 added Density sharpening factor set to 0.06 Fourier grid = 256 x 256 x 34 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.681 = 0.300, Contrast = 0.568, Connect. = 0.763 for dens.mod. cycle 1 = 0.300, Contrast = 0.645, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.708, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.710, Connect. = 0.775 for dens.mod. cycle 4 = 0.300, Contrast = 0.709, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.708, Connect. = 0.776 for dens.mod. cycle 6 = 0.300, Contrast = 0.709, Connect. = 0.777 for dens.mod. cycle 7 = 0.300, Contrast = 0.708, Connect. = 0.778 for dens.mod. cycle 8 = 0.300, Contrast = 0.709, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.708, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1301 peaks > 0.5 sigma used to seed fragment search Space for about 515 unique residues taking solvent into account 337 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 36 25.927 1.877 0.876 0.625 0.914 0.686 CB 1.211 B: 20 20.917 1.784 0.605 0.875 0.947 0.895 CB 1.287 20 residues pruned to eliminate duplicates C: 24 9.256 1.614 0.471 0.418 0.870 0.478 CB 1.018 D: 28 15.617 1.707 0.837 0.505 0.815 0.667 CB 1.170 E: 10 13.107 1.707 0.590 0.789 1.000 0.778 CB 1.249 10 residues pruned to eliminate duplicates F: 19 21.067 1.802 0.773 0.845 0.944 0.722 CB 1.224 19 residues pruned to eliminate duplicates G: 23 17.817 1.653 0.494 0.857 0.955 0.682 CB 1.188 10 residues pruned to eliminate duplicates H: 22 15.806 1.746 0.598 0.595 0.905 0.667 CB 1.248 I: 11 16.577 1.781 0.502 0.866 1.000 0.700 CB 1.434 J: 14 13.075 1.606 0.673 0.823 0.923 0.462 CB 1.105 14 residues pruned to eliminate duplicates K: 10 19.457 1.837 0.737 0.900 1.000 0.778 CB 1.452 10 residues pruned to eliminate duplicates L: 8 16.340 1.809 0.700 0.891 1.000 1.000 CA 1.444 8 residues pruned to eliminate duplicates M: 16 18.956 1.828 0.708 0.873 0.867 0.800 CB 1.317 16 residues pruned to eliminate duplicates N: 20 18.996 1.729 0.941 0.835 0.895 0.632 CB 1.087 5 residues pruned to eliminate duplicates O: 10 15.888 1.795 0.443 0.875 1.000 0.778 CA 1.488 10 residues pruned to eliminate duplicates P: 11 15.161 1.677 0.540 0.900 1.000 0.800 CA 1.326 11 residues pruned to eliminate duplicates Q: 14 17.765 1.673 0.900 0.884 0.923 0.769 CB 1.213 13 residues pruned to eliminate duplicates R: 16 23.589 1.861 0.786 0.901 1.000 0.800 CB 1.308 16 residues pruned to eliminate duplicates S: 14 16.795 1.763 0.640 0.859 1.000 0.846 CB 1.185 T: 11 9.890 1.748 0.487 0.497 0.900 0.700 CB 1.340 17 residues pruned to eliminate duplicates U: 22 10.303 1.629 0.731 0.411 0.762 0.381 CB 1.148 4 residues pruned to eliminate duplicates V: 22 16.289 1.679 0.452 0.895 0.952 0.762 CB 1.098 22 residues pruned to eliminate duplicates W: 23 24.143 1.820 0.969 0.647 0.955 0.818 CB 1.311 26 residues pruned to eliminate duplicates X: 20 19.959 1.698 0.691 0.859 0.947 0.842 CB 1.239 20 residues pruned to eliminate duplicates Y: 15 22.355 1.647 0.970 0.899 1.000 0.786 CB 1.316 Z: 17 14.902 1.704 0.668 0.623 0.875 0.812 CB 1.334 16 residues pruned to eliminate duplicates Z: 33 11.967 1.679 0.342 0.388 0.875 0.500 CB 1.208 11 residues pruned to eliminate duplicates Z: 18 18.291 1.680 0.521 0.910 0.941 0.882 CB 1.309 18 residues pruned to eliminate duplicates Z: 20 24.734 1.773 0.740 0.815 1.000 0.789 CB 1.399 20 residues pruned to eliminate duplicates Z: 11 21.944 1.857 0.857 0.902 1.000 1.000 CB 1.435 11 residues pruned to eliminate duplicates Z: 18 25.423 1.866 0.684 0.915 1.000 0.824 CB 1.387 18 residues pruned to eliminate duplicates Z: 16 16.666 1.713 0.673 0.878 0.933 0.800 CB 1.168 16 residues pruned to eliminate duplicates Z: 17 16.236 1.600 0.545 0.917 1.000 0.688 CB 1.159 14 residues pruned to eliminate duplicates Z: 22 18.523 1.699 0.528 0.923 1.000 0.952 CB 1.093 22 residues pruned to eliminate duplicates Z: 9 6.742 1.662 0.390 0.444 0.875 0.500 CB 1.249 Z: 11 6.715 1.326 0.779 0.541 0.900 0.600 N 0.961 Z: 14 12.780 1.733 0.447 0.832 1.000 0.846 CB 1.061 14 residues pruned to eliminate duplicates Z: 16 14.398 1.623 0.935 0.904 0.933 0.733 CB 0.903 Z: 19 23.438 1.716 0.966 0.872 0.944 0.722 CB 1.263 19 residues pruned to eliminate duplicates Z: 11 17.430 1.656 0.990 0.890 0.900 0.700 N 1.338 11 residues pruned to eliminate duplicates Z: 14 7.724 1.702 0.352 0.329 0.846 0.308 CB 1.328 14 residues pruned to eliminate duplicates Z: 10 19.974 1.831 0.854 0.913 1.000 1.000 CB 1.388 10 residues pruned to eliminate duplicates Z: 23 21.058 1.642 0.792 0.905 1.000 0.727 CB 1.086 23 residues pruned to eliminate duplicates Z: 16 15.465 1.811 0.224 0.938 1.000 1.000 CB 1.253 16 residues pruned to eliminate duplicates Z: 12 10.780 1.730 0.886 0.592 0.818 0.545 CB 1.114 12 residues pruned to eliminate duplicates Z: 13 5.493 1.702 0.622 0.316 0.667 0.417 CB 1.056 13 residues pruned to eliminate duplicates 6 1.526 1.530 0.516 0.776 0.800 0.800 CB 0.288 ? Z: 14 18.074 1.730 0.698 0.898 1.000 0.923 CB 1.220 14 residues pruned to eliminate duplicates Z: 20 23.748 1.847 0.499 0.931 1.000 1.000 CB 1.375 20 residues pruned to eliminate duplicates Z: 23 14.465 1.584 0.655 0.910 0.955 0.636 CB 0.874 22 residues pruned to eliminate duplicates Z: 10 12.637 1.800 0.255 0.902 1.000 0.889 CB 1.330 10 residues pruned to eliminate duplicates Z: 18 16.959 1.573 0.826 0.862 1.000 0.706 CB 1.052 16 residues pruned to eliminate duplicates Z: 19 17.567 1.676 0.938 0.826 0.889 0.778 CB 1.082 19 residues pruned to eliminate duplicates Z: 13 15.901 1.612 0.565 0.835 1.000 0.667 CB 1.363 13 residues pruned to eliminate duplicates Z: 14 14.791 1.678 0.750 0.765 0.846 0.615 CB 1.305 15 residues pruned to eliminate duplicates Z: 6 3.619 1.374 0.471 0.689 0.600 0.600 N 1.123 Z: 9 8.718 1.543 0.397 0.713 1.000 0.750 CB 1.178 Z: 13 15.380 1.642 0.434 0.890 1.000 0.667 CB 1.356 13 residues pruned to eliminate duplicates Z: 19 8.602 1.658 0.399 0.395 0.944 0.444 CB 1.034 14 residues pruned to eliminate duplicates Z: 14 14.609 1.775 0.741 0.814 0.923 0.692 CB 1.081 14 residues pruned to eliminate duplicates Z: 18 17.859 1.593 0.898 0.873 0.941 0.529 CB 1.109 18 residues pruned to eliminate duplicates Z: 14 16.857 1.820 0.510 0.913 1.000 1.000 CB 1.204 14 residues pruned to eliminate duplicates Z: 6 7.781 1.511 0.705 0.833 1.000 0.600 CB 1.013 6 residues pruned to eliminate duplicates Z: 11 8.071 1.598 0.767 0.403 0.900 0.500 CB 1.112 11 residues pruned to eliminate duplicates Z: 15 17.883 1.741 0.938 0.819 0.929 0.714 CB 1.157 15 residues pruned to eliminate duplicates Z: 20 23.412 1.796 0.802 0.868 0.947 0.737 CB 1.281 20 residues pruned to eliminate duplicates Z: 12 9.088 1.698 0.435 0.450 0.909 0.545 CB 1.302 12 residues pruned to eliminate duplicates Z: 10 14.403 1.780 0.387 0.841 1.000 0.889 CA 1.450 10 residues pruned to eliminate duplicates Z: 11 12.578 1.738 0.171 0.908 1.000 1.000 CB 1.388 11 residues pruned to eliminate duplicates Z: 17 12.803 1.672 0.424 0.900 1.000 0.875 CB 0.960 Z: 17 20.483 1.740 0.570 0.837 1.000 0.750 CA 1.402 17 residues pruned to eliminate duplicates Z: 14 9.622 1.637 0.664 0.502 0.846 0.385 CB 1.155 14 residues pruned to eliminate duplicates Z: 19 10.303 1.574 0.619 0.801 0.889 0.611 CB 0.824 19 residues pruned to eliminate duplicates Z: 9 10.036 1.711 0.408 0.847 1.000 0.875 CB 1.094 9 residues pruned to eliminate duplicates Z: 19 15.260 1.559 0.747 0.835 1.000 0.611 CB 0.990 18 residues pruned to eliminate duplicates Z: 22 18.310 1.704 0.565 0.881 0.952 0.714 CB 1.139 22 residues pruned to eliminate duplicates Z: 7 7.603 1.459 0.842 0.677 0.833 0.833 CB 1.178 Z: 13 8.827 1.651 0.455 0.722 0.917 0.750 CB 0.947 13 residues pruned to eliminate duplicates Z: 16 17.445 1.804 0.589 0.882 0.933 0.867 CB 1.217 16 residues pruned to eliminate duplicates Z: 6 2.402 1.328 0.793 0.300 0.800 0.400 CB 0.705 Z: 16 15.656 1.828 0.887 0.597 0.867 0.800 CB 1.232 16 residues pruned to eliminate duplicates Z: 6 3.029 1.369 0.580 0.536 0.800 0.800 CB 0.756 Z: 22 17.436 1.821 0.636 0.677 0.905 0.810 CB 1.200 22 residues pruned to eliminate duplicates Z: 7 4.926 1.746 0.551 0.233 1.000 0.500 CB 1.014 Z: 6 2.745 1.268 0.834 0.315 1.000 0.600 CB 0.648 6 residues pruned to eliminate duplicates Z: 9 4.380 1.477 0.270 0.339 0.875 0.500 N 1.124 9 residues pruned to eliminate duplicates Z: 17 13.151 1.694 0.363 0.874 1.000 0.875 CB 1.036 16 residues pruned to eliminate duplicates Z: 11 8.537 1.542 0.822 0.835 1.000 0.900 CB 0.720 Z: 16 17.193 1.727 0.801 0.865 0.933 0.800 CB 1.120 14 residues pruned to eliminate duplicates Z: 16 16.545 1.653 0.973 0.898 0.933 0.733 CB 1.004 16 residues pruned to eliminate duplicates Z: 11 9.276 1.797 0.468 0.624 0.700 0.600 CB 1.414 11 residues pruned to eliminate duplicates Z: 26 13.082 1.687 0.476 0.449 0.880 0.640 CB 1.259 26 residues pruned to eliminate duplicates Z: 16 22.361 1.792 0.659 0.921 1.000 0.867 CB 1.366 16 residues pruned to eliminate duplicates Z: 9 4.520 1.552 0.606 0.525 0.875 0.500 CB 0.715 Z: 7 3.892 1.642 0.555 0.564 0.500 0.333 CB 1.169 Z: 25 17.099 1.747 0.627 0.600 0.917 0.667 CB 1.218 25 residues pruned to eliminate duplicates Z: 23 15.758 1.669 0.342 0.861 1.000 0.864 CB 1.102 24 residues pruned to eliminate duplicates Z: 15 17.722 1.720 1.071 0.798 0.929 0.429 CB 1.103 15 residues pruned to eliminate duplicates Z: 11 8.812 1.735 0.773 0.541 0.800 0.800 CB 1.087 8 residues pruned to eliminate duplicates Z: 15 4.899 1.571 0.567 0.289 0.643 0.500 CB 1.049 15 residues pruned to eliminate duplicates Z: 13 15.068 1.694 0.711 0.829 1.000 0.750 CB 1.129 13 residues pruned to eliminate duplicates Z: 18 10.105 1.514 0.854 0.766 0.941 0.471 CB 0.733 18 residues pruned to eliminate duplicates Z: 11 7.146 1.625 0.423 0.797 0.900 0.600 CB 0.837 11 residues pruned to eliminate duplicates Z: 6 4.848 1.525 0.312 0.717 1.000 0.600 CB 0.891 Z: 18 17.433 1.685 0.779 0.788 0.882 0.765 CB 1.241 18 residues pruned to eliminate duplicates Z: 19 9.829 1.552 0.544 0.874 0.889 0.778 CB 0.792 19 residues pruned to eliminate duplicates Z: 17 12.290 1.689 0.261 0.896 1.000 0.750 CB 1.033 17 residues pruned to eliminate duplicates Z: 9 2.704 1.590 0.200 0.239 0.625 0.250 CB 1.084 Z: 8 4.667 1.551 0.885 0.876 0.857 0.714 CB 0.512 8 residues pruned to eliminate duplicates Z: 8 5.759 1.541 0.939 0.779 0.857 0.571 CB 0.665 9 residues pruned to eliminate duplicates Z: 11 13.229 1.750 0.686 0.868 0.900 0.800 CB 1.151 11 residues pruned to eliminate duplicates Z: 13 17.313 1.695 0.766 0.830 1.000 0.667 CB 1.255 13 residues pruned to eliminate duplicates Z: 16 13.250 1.584 1.103 0.871 0.933 0.467 CB 0.803 16 residues pruned to eliminate duplicates Z: 13 17.618 1.743 1.025 0.900 0.917 0.833 CB 1.123 11 residues pruned to eliminate duplicates Z: 13 3.597 1.281 0.843 0.276 0.667 0.250 CB 0.850 8 residues pruned to eliminate duplicates Z: 7 10.262 1.674 0.651 0.653 1.000 0.667 CB 1.315 7 residues pruned to eliminate duplicates Z: 8 6.056 1.711 0.483 0.517 0.857 0.571 CB 1.035 8 residues pruned to eliminate duplicates Z: 17 17.537 1.632 0.825 0.911 1.000 0.812 CB 1.044 17 residues pruned to eliminate duplicates 6 1.306 1.351 0.359 0.266 0.400 0.400 C 1.038 ? Z: 10 10.557 1.368 0.793 0.879 1.000 0.889 O 1.041 10 residues pruned to eliminate duplicates Z: 11 8.374 1.569 0.337 0.519 1.000 0.500 CB 1.239 11 residues pruned to eliminate duplicates Z: 20 15.072 1.684 0.659 0.895 0.947 0.842 CB 0.937 20 residues pruned to eliminate duplicates Z: 23 16.838 1.573 0.747 0.915 0.955 0.682 CB 0.967 23 residues pruned to eliminate duplicates Z: 10 10.541 1.648 0.678 0.746 0.889 0.667 CB 1.147 10 residues pruned to eliminate duplicates Z: 10 4.034 1.382 0.076 0.375 0.889 0.444 N 1.162 Z: 8 9.172 1.682 0.739 0.545 0.857 0.429 CB 1.322 Z: 18 18.502 1.709 0.681 0.857 0.941 0.647 CB 1.223 18 residues pruned to eliminate duplicates Z: 6 4.988 1.644 0.501 0.441 0.800 0.200 CB 1.201 Z: 47 18.413 1.675 0.458 0.548 0.848 0.500 CB 1.251 48 residues pruned to eliminate duplicates Z: 17 5.162 1.457 0.490 0.258 0.812 0.375 CB 0.965 17 residues pruned to eliminate duplicates Z: 7 2.118 1.322 0.663 0.213 0.667 0.167 N 0.828 Z: 18 19.251 1.592 0.736 0.896 1.000 0.941 CB 1.210 18 residues pruned to eliminate duplicates Z: 7 3.623 1.251 0.636 0.460 1.000 0.667 CB 0.752 Z: 19 12.993 1.617 0.385 0.876 1.000 0.833 CB 0.994 19 residues pruned to eliminate duplicates Z: 7 8.116 1.672 0.615 0.727 0.833 0.667 CB 1.200 7 residues pruned to eliminate duplicates Z: 21 18.348 1.713 0.729 0.899 0.900 0.750 CB 1.100 21 residues pruned to eliminate duplicates Z: 7 3.387 1.599 -0.063 0.306 0.833 0.667 CB 1.374 7 residues pruned to eliminate duplicates Z: 18 8.982 1.639 0.136 0.892 0.941 0.824 CB 0.893 18 residues pruned to eliminate duplicates Z: 21 13.209 1.606 0.623 0.539 0.850 0.700 CB 1.283 21 residues pruned to eliminate duplicates Z: 17 14.347 1.698 0.491 0.831 1.000 0.750 CB 1.064 18 residues pruned to eliminate duplicates Z: 7 10.285 1.696 1.206 0.833 0.833 0.667 CB 1.011 7 residues pruned to eliminate duplicates Z: 12 19.732 1.657 0.947 0.891 1.000 0.818 CB 1.327 11 residues pruned to eliminate duplicates Z: 17 20.050 1.743 0.728 0.884 0.938 0.688 CB 1.282 17 residues pruned to eliminate duplicates Z: 7 6.326 1.540 0.202 0.841 1.000 0.833 CB 1.040 7 residues pruned to eliminate duplicates Z: 9 11.015 1.508 0.882 0.713 1.000 1.000 CB 1.131 9 residues pruned to eliminate duplicates Z: 13 9.269 1.488 0.708 0.759 0.833 0.333 CB 1.004 13 residues pruned to eliminate duplicates Z: 11 6.866 1.610 0.349 0.347 1.000 0.400 CB 1.180 11 residues pruned to eliminate duplicates Z: 18 21.090 1.637 0.833 0.912 0.941 0.824 CB 1.283 18 residues pruned to eliminate duplicates Z: 6 5.428 1.424 0.206 0.690 1.000 0.800 CA 1.188 6 residues pruned to eliminate duplicates 6 1.962 1.377 0.441 0.181 0.600 0.200 C 1.082 ? Z: 10 4.257 1.633 0.462 0.333 0.889 0.667 CB 0.803 7 residues pruned to eliminate duplicates Z: 17 15.028 1.614 0.931 0.820 0.812 0.500 CB 1.124 17 residues pruned to eliminate duplicates Z: 38 18.942 1.693 0.599 0.551 0.838 0.595 CB 1.307 39 residues pruned to eliminate duplicates Z: 26 14.275 1.714 0.757 0.498 0.840 0.560 CB 1.131 26 residues pruned to eliminate duplicates Z: 6 3.049 1.384 0.523 0.424 0.800 0.600 CB 0.875 Z: 6 2.389 1.463 0.298 0.504 0.600 0.400 CB 0.934 Z: 8 4.415 1.432 0.749 0.417 0.714 0.571 N 1.017 Z: 7 6.260 1.454 0.649 0.751 1.000 0.667 N 0.852 Z: 6 2.854 1.570 0.315 0.307 0.800 0.600 N 0.958 6 residues pruned to eliminate duplicates Z: 17 22.095 1.644 0.857 0.933 1.000 0.938 CB 1.263 17 residues pruned to eliminate duplicates Z: 21 24.854 1.752 0.699 0.900 1.000 0.750 CA 1.333 21 residues pruned to eliminate duplicates Z: 19 9.780 1.640 0.472 0.478 0.889 0.667 CB 1.099 19 residues pruned to eliminate duplicates Z: 18 13.338 1.634 0.441 0.795 0.941 0.706 CB 1.128 16 residues pruned to eliminate duplicates Z: 7 4.816 1.559 0.345 0.530 0.833 0.500 CB 1.092 5 residues pruned to eliminate duplicates Z: 9 2.517 1.471 0.115 0.194 0.750 0.250 CB 1.043 Z: 7 10.462 1.670 1.318 0.865 1.000 0.333 CB 0.808 7 residues pruned to eliminate duplicates Z: 11 11.063 1.672 0.569 0.700 1.000 1.000 CB 1.111 15 residues pruned to eliminate duplicates Z: 9 5.470 1.685 0.739 0.467 0.875 0.625 CB 0.779 Z: 6 7.351 1.607 0.299 0.879 1.000 0.800 CB 1.142 6 residues pruned to eliminate duplicates Z: 20 14.073 1.662 0.729 0.566 0.842 0.579 CB 1.251 20 residues pruned to eliminate duplicates Z: 10 16.132 1.744 0.857 0.856 1.000 0.556 CB 1.224 10 residues pruned to eliminate duplicates Z: 7 4.407 1.564 0.421 0.756 0.833 0.667 CB 0.774 7 residues pruned to eliminate duplicates Z: 18 16.807 1.574 0.961 0.884 1.000 0.529 CB 0.954 18 residues pruned to eliminate duplicates Z: 13 17.076 1.752 0.806 0.907 0.917 0.917 CB 1.209 13 residues pruned to eliminate duplicates Z: 10 3.571 1.396 0.515 0.341 0.889 0.667 N 0.753 Z: 26 11.531 1.593 0.606 0.455 0.840 0.520 CB 1.123 26 residues pruned to eliminate duplicates 6 1.636 1.560 0.118 0.715 0.800 0.800 CB 0.431 ? Z: 10 16.091 1.761 0.772 0.844 0.889 0.889 CB 1.439 10 residues pruned to eliminate duplicates Z: 17 11.023 1.696 0.436 0.625 0.938 0.562 CB 1.073 17 residues pruned to eliminate duplicates Z: 8 7.377 1.447 0.393 0.598 1.000 0.571 CB 1.260 8 residues pruned to eliminate duplicates Z: 7 4.797 1.501 0.567 0.434 0.833 0.500 CA 1.070 8 1.255 1.282 0.337 0.248 0.571 0.286 CB 0.648 ? Z: 10 6.692 1.397 0.757 0.547 0.889 0.556 CB 0.976 Z: 11 8.344 1.553 0.398 0.818 1.000 0.700 CB 0.922 11 residues pruned to eliminate duplicates Z: 10 2.906 1.320 0.322 0.182 0.889 0.444 O 0.916 10 residues pruned to eliminate duplicates 8 2.000 1.301 0.255 0.245 0.714 0.286 N 0.870 ? Z: 6 10.713 1.736 1.332 0.832 1.000 0.600 CB 0.888 6 residues pruned to eliminate duplicates Z: 9 5.307 1.568 0.422 0.641 1.000 0.500 CB 0.738 Z: 7 5.590 1.547 0.788 0.713 0.667 0.667 N 1.020 7 residues pruned to eliminate duplicates Z: 16 21.095 1.735 1.022 0.849 1.000 0.600 CB 1.151 16 residues pruned to eliminate duplicates Z: 9 4.804 1.522 0.601 0.450 0.750 0.625 CB 0.978 Z: 16 16.276 1.643 0.706 0.913 1.000 0.867 CB 1.062 16 residues pruned to eliminate duplicates 288 residues left after pruning, divided into chains as follows: A: 19 B: 8 C: 79 D: 37 E: 18 F: 16 G: 9 H: 6 I: 96 CC for partial structure against native data = 37.90 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.506, Connect. = 0.725 for dens.mod. cycle 1 = 0.300, Contrast = 0.589, Connect. = 0.750 for dens.mod. cycle 2 = 0.300, Contrast = 0.700, Connect. = 0.772 for dens.mod. cycle 3 = 0.300, Contrast = 0.711, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.722, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.722, Connect. = 0.777 for dens.mod. cycle 6 = 0.300, Contrast = 0.724, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.723, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.723, Connect. = 0.780 for dens.mod. cycle 9 = 0.300, Contrast = 0.722, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1292 peaks > 0.5 sigma used to seed fragment search Space for about 515 unique residues taking solvent into account 338 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 25.423 1.879 0.631 0.865 1.000 0.938 CB 1.520 B: 17 13.793 1.894 0.116 0.889 1.000 0.938 CB 1.175 C: 21 10.241 1.657 0.461 0.434 0.950 0.500 CB 1.066 D: 18 14.814 1.824 0.455 0.836 0.941 0.706 CB 1.077 E: 13 14.264 1.735 0.732 0.820 0.917 0.750 CB 1.132 F: 17 16.521 1.854 0.447 0.818 1.000 0.938 CB 1.168 17 residues pruned to eliminate duplicates G: 19 23.717 1.810 0.654 0.901 1.000 0.889 CB 1.333 18 residues pruned to eliminate duplicates H: 18 27.688 1.780 0.805 0.934 1.000 0.824 CA 1.457 I: 12 11.912 1.796 0.481 0.740 0.909 0.727 CB 1.197 12 residues pruned to eliminate duplicates J: 20 27.991 1.962 0.661 0.855 1.000 0.737 CB 1.454 K: 16 16.654 1.783 0.427 0.924 1.000 0.933 CB 1.187 17 residues pruned to eliminate duplicates L: 19 31.062 2.006 0.796 0.908 1.000 0.722 CB 1.443 20 residues pruned to eliminate duplicates M: 17 24.386 1.954 0.557 0.884 1.000 0.875 CB 1.448 17 residues pruned to eliminate duplicates N: 16 17.425 1.876 0.589 0.881 1.000 0.800 CB 1.093 17 residues pruned to eliminate duplicates O: 18 11.981 1.686 0.322 0.878 0.941 0.647 CB 1.005 18 residues pruned to eliminate duplicates P: 19 28.262 2.009 0.746 0.884 0.944 0.778 CB 1.453 19 residues pruned to eliminate duplicates Q: 44 29.403 1.980 0.672 0.582 0.884 0.698 CB 1.417 28 residues pruned to eliminate duplicates R: 16 12.158 1.931 -0.043 0.915 1.000 1.000 CB 1.200 16 residues pruned to eliminate duplicates S: 12 8.779 1.738 0.670 0.836 1.000 0.727 CB 0.682 12 residues pruned to eliminate duplicates T: 19 31.605 2.015 0.772 0.928 1.000 0.833 CB 1.461 19 residues pruned to eliminate duplicates U: 20 27.545 1.942 0.702 0.880 0.947 0.842 CB 1.462 20 residues pruned to eliminate duplicates V: 19 22.683 1.916 0.505 0.873 1.000 0.833 CA 1.350 19 residues pruned to eliminate duplicates W: 10 14.881 1.904 0.559 0.891 1.000 0.889 CB 1.202 11 residues pruned to eliminate duplicates X: 20 21.471 1.939 0.487 0.863 0.947 0.842 CA 1.323 20 residues pruned to eliminate duplicates Y: 13 11.969 1.671 0.544 0.813 0.917 0.667 CB 1.112 Z: 23 19.185 1.778 0.495 0.894 0.955 0.773 CB 1.156 Z: 34 27.818 1.955 0.750 0.609 0.909 0.576 CB 1.404 35 residues pruned to eliminate duplicates Z: 10 7.495 1.614 0.611 0.540 0.778 0.667 CB 1.188 Z: 52 34.942 1.944 0.675 0.679 0.882 0.647 CB 1.445 52 residues pruned to eliminate duplicates Z: 20 28.709 1.987 0.643 0.909 1.000 0.947 CB 1.431 20 residues pruned to eliminate duplicates Z: 19 31.658 2.038 0.954 0.911 0.944 0.833 CB 1.406 19 residues pruned to eliminate duplicates Z: 11 14.149 1.899 0.472 0.878 1.000 0.800 CB 1.162 12 residues pruned to eliminate duplicates Z: 12 15.467 1.837 0.444 0.847 1.000 0.727 CA 1.305 Z: 19 25.570 1.784 0.700 0.917 0.944 0.722 CB 1.485 18 residues pruned to eliminate duplicates Z: 19 22.445 1.879 0.794 0.850 0.944 0.833 CB 1.231 19 residues pruned to eliminate duplicates Z: 18 26.947 1.815 0.865 0.922 1.000 0.882 CB 1.357 18 residues pruned to eliminate duplicates Z: 8 3.467 1.645 0.067 0.475 0.857 0.429 CB 0.894 Z: 26 17.894 1.865 0.534 0.592 0.880 0.680 CB 1.301 11 residues pruned to eliminate duplicates Z: 23 12.949 1.729 0.216 0.910 0.955 0.864 CB 0.975 23 residues pruned to eliminate duplicates Z: 32 22.072 1.924 0.555 0.591 0.871 0.645 CB 1.394 32 residues pruned to eliminate duplicates Z: 18 19.542 1.780 0.544 0.852 1.000 0.706 CB 1.275 Z: 15 23.921 1.961 0.771 0.898 1.000 0.929 CB 1.317 15 residues pruned to eliminate duplicates Z: 18 27.001 1.814 0.737 0.910 1.000 0.941 CB 1.474 18 residues pruned to eliminate duplicates Z: 17 13.185 1.762 0.682 0.514 0.938 0.500 CB 1.170 Z: 13 19.236 1.745 0.731 0.878 1.000 0.833 CA 1.335 12 residues pruned to eliminate duplicates Z: 18 27.690 1.776 0.962 0.877 1.000 0.765 CB 1.399 16 residues pruned to eliminate duplicates Z: 15 16.657 1.636 0.839 0.767 0.929 0.500 CB 1.258 12 residues pruned to eliminate duplicates Z: 20 16.157 1.819 0.393 0.908 1.000 0.789 CB 1.039 22 residues pruned to eliminate duplicates Z: 18 8.777 1.719 0.378 0.452 0.882 0.294 CB 1.069 18 residues pruned to eliminate duplicates Z: 17 20.127 1.901 0.550 0.891 1.000 0.938 CB 1.228 17 residues pruned to eliminate duplicates Z: 13 9.332 1.786 0.395 0.559 0.833 0.667 CB 1.225 13 residues pruned to eliminate duplicates Z: 14 12.179 1.837 0.441 0.470 1.000 0.538 CB 1.316 14 residues pruned to eliminate duplicates Z: 20 17.804 1.724 0.649 0.858 1.000 0.632 CB 1.058 19 residues pruned to eliminate duplicates Z: 16 15.635 1.901 0.349 0.805 0.933 0.800 CB 1.292 17 residues pruned to eliminate duplicates Z: 17 16.342 1.776 0.414 0.930 1.000 0.750 CB 1.138 17 residues pruned to eliminate duplicates Z: 15 10.793 1.738 0.540 0.507 0.857 0.357 CB 1.248 15 residues pruned to eliminate duplicates Z: 25 16.311 1.812 0.372 0.670 1.000 0.792 CB 1.144 15 residues pruned to eliminate duplicates Z: 12 14.900 2.069 0.323 0.728 0.909 0.818 CB 1.470 12 residues pruned to eliminate duplicates Z: 17 17.363 1.821 0.466 0.862 0.938 0.688 CB 1.274 17 residues pruned to eliminate duplicates Z: 31 20.308 1.874 0.612 0.770 0.933 0.833 CB 1.036 22 residues pruned to eliminate duplicates Z: 12 12.989 1.804 0.837 0.748 0.909 0.727 CB 1.042 12 residues pruned to eliminate duplicates Z: 11 12.164 1.865 0.388 0.858 0.800 0.800 CB 1.367 11 residues pruned to eliminate duplicates Z: 11 10.023 1.564 0.650 0.588 0.900 0.600 N 1.254 Z: 18 27.487 1.875 0.814 0.912 1.000 0.941 CB 1.388 18 residues pruned to eliminate duplicates Z: 13 12.073 1.718 0.541 0.482 1.000 0.667 CA 1.341 13 residues pruned to eliminate duplicates Z: 16 23.106 1.917 0.671 0.887 1.000 0.933 CB 1.344 16 residues pruned to eliminate duplicates Z: 17 25.656 1.807 0.965 0.933 1.000 0.625 CB 1.260 17 residues pruned to eliminate duplicates Z: 7 4.943 1.535 0.712 0.412 0.833 0.000 CB 1.010 7 residues pruned to eliminate duplicates Z: 10 3.266 1.668 0.347 0.251 0.556 0.333 CB 1.161 10 residues pruned to eliminate duplicates Z: 15 10.040 1.838 0.080 0.912 1.000 0.857 CB 0.957 15 residues pruned to eliminate duplicates Z: 15 11.370 1.829 0.330 0.526 1.000 0.643 CB 1.217 16 residues pruned to eliminate duplicates Z: 13 12.348 1.684 0.489 0.792 0.917 0.667 CA 1.201 13 residues pruned to eliminate duplicates Z: 16 11.851 1.807 0.711 0.416 0.800 0.400 CB 1.351 16 residues pruned to eliminate duplicates Z: 16 11.477 1.931 0.444 0.458 0.933 0.400 CB 1.189 13 residues pruned to eliminate duplicates Z: 17 24.845 1.925 0.660 0.913 1.000 0.812 CB 1.375 17 residues pruned to eliminate duplicates Z: 12 15.519 1.936 0.753 0.615 1.000 0.727 CB 1.237 15 residues pruned to eliminate duplicates Z: 19 29.132 1.969 0.911 0.870 1.000 0.611 CB 1.332 19 residues pruned to eliminate duplicates Z: 19 16.433 1.750 0.528 0.866 0.944 0.833 CB 1.123 19 residues pruned to eliminate duplicates Z: 17 14.291 1.683 0.610 0.576 1.000 0.688 CB 1.226 16 residues pruned to eliminate duplicates Z: 11 13.544 1.782 0.625 0.624 1.000 0.900 CB 1.316 12 residues pruned to eliminate duplicates Z: 19 18.028 1.847 0.410 0.934 1.000 0.944 CB 1.138 19 residues pruned to eliminate duplicates Z: 11 14.847 1.869 0.491 0.885 0.900 0.700 CB 1.351 11 residues pruned to eliminate duplicates Z: 29 24.398 1.907 0.789 0.720 0.929 0.643 CB 1.193 26 residues pruned to eliminate duplicates Z: 16 15.013 1.935 0.150 0.872 0.933 0.867 CB 1.360 16 residues pruned to eliminate duplicates Z: 18 14.694 1.684 0.810 0.844 0.824 0.471 CB 1.057 18 residues pruned to eliminate duplicates Z: 6 5.955 1.430 0.379 0.751 1.000 0.400 CA 1.079 5 residues pruned to eliminate duplicates Z: 6 2.818 1.359 0.461 0.426 0.800 0.600 O 0.857 Z: 16 16.556 1.854 0.591 0.856 0.933 0.667 CB 1.145 15 residues pruned to eliminate duplicates Z: 21 18.180 1.817 0.315 0.942 1.000 0.950 CB 1.180 21 residues pruned to eliminate duplicates Z: 18 23.551 1.991 0.499 0.863 1.000 0.882 CB 1.404 18 residues pruned to eliminate duplicates Z: 18 25.993 1.779 0.983 0.914 1.000 0.765 CB 1.264 18 residues pruned to eliminate duplicates Z: 22 28.796 2.011 0.692 0.818 0.952 0.619 CB 1.471 23 residues pruned to eliminate duplicates Z: 10 11.079 1.844 0.778 0.603 0.889 0.444 CB 1.149 12 residues pruned to eliminate duplicates Z: 19 23.558 1.891 0.525 0.853 1.000 0.722 CB 1.423 19 residues pruned to eliminate duplicates Z: 12 15.845 1.713 0.668 0.891 1.000 0.727 CB 1.202 12 residues pruned to eliminate duplicates Z: 7 5.998 1.822 0.408 0.834 0.833 0.667 CB 0.859 Z: 17 20.876 1.771 0.754 0.872 1.000 0.688 CB 1.225 17 residues pruned to eliminate duplicates Z: 6 2.853 1.428 1.374 0.280 0.600 0.600 N 0.804 Z: 21 19.815 1.814 0.533 0.912 1.000 0.950 CB 1.128 21 residues pruned to eliminate duplicates Z: 37 19.587 1.828 0.555 0.672 0.917 0.694 CB 1.069 37 residues pruned to eliminate duplicates Z: 34 22.831 1.828 0.703 0.720 0.939 0.727 CB 1.114 31 residues pruned to eliminate duplicates Z: 13 14.197 1.733 0.687 0.815 1.000 0.750 CB 1.065 13 residues pruned to eliminate duplicates Z: 20 13.090 1.889 0.249 0.704 0.895 0.789 CB 1.182 20 residues pruned to eliminate duplicates Z: 20 25.645 1.932 0.463 0.890 1.000 0.895 CA 1.498 20 residues pruned to eliminate duplicates Z: 20 16.870 1.700 0.593 0.837 0.947 0.737 CB 1.129 20 residues pruned to eliminate duplicates Z: 8 8.930 1.692 0.617 0.757 1.000 0.714 CB 0.982 Z: 7 5.526 1.124 0.901 0.696 1.000 0.667 CB 0.882 Z: 13 12.414 1.776 0.704 0.798 0.917 0.833 CB 0.995 13 residues pruned to eliminate duplicates Z: 19 22.633 1.776 0.627 0.912 0.944 0.889 CB 1.384 19 residues pruned to eliminate duplicates Z: 8 6.896 1.629 0.231 0.827 1.000 0.857 CB 0.979 8 residues pruned to eliminate duplicates Z: 31 11.463 1.768 0.403 0.416 0.800 0.567 CB 1.151 13 residues pruned to eliminate duplicates Z: 20 11.191 1.652 0.723 0.393 0.789 0.368 CB 1.279 20 residues pruned to eliminate duplicates Z: 11 5.264 1.711 0.113 0.785 0.900 0.600 CB 0.756 8 residues pruned to eliminate duplicates Z: 15 17.580 1.913 0.685 0.620 1.000 0.786 CB 1.302 16 residues pruned to eliminate duplicates Z: 11 13.874 1.813 0.315 0.850 1.000 0.800 CB 1.364 11 residues pruned to eliminate duplicates Z: 6 2.202 1.568 0.235 0.731 0.800 0.800 CB 0.516 8 residues pruned to eliminate duplicates Z: 22 18.179 1.704 0.685 0.909 1.000 0.762 CB 0.980 22 residues pruned to eliminate duplicates Z: 19 23.135 1.793 0.530 0.890 1.000 0.833 CA 1.430 19 residues pruned to eliminate duplicates Z: 21 18.721 1.823 0.421 0.920 1.000 0.900 CB 1.138 21 residues pruned to eliminate duplicates Z: 19 13.580 1.773 0.649 0.529 0.833 0.444 CB 1.276 16 residues pruned to eliminate duplicates Z: 16 19.897 1.663 0.676 0.865 0.933 0.867 CA 1.447 16 residues pruned to eliminate duplicates Z: 16 6.892 1.719 0.798 0.325 0.733 0.533 CB 0.952 16 residues pruned to eliminate duplicates Z: 20 18.479 1.692 0.687 0.842 1.000 0.789 CB 1.106 20 residues pruned to eliminate duplicates Z: 24 12.209 1.779 0.527 0.547 0.870 0.609 CB 1.029 24 residues pruned to eliminate duplicates Z: 17 14.240 1.879 0.197 0.848 1.000 0.750 CB 1.174 17 residues pruned to eliminate duplicates Z: 17 16.428 1.810 0.515 0.580 1.000 0.750 CB 1.387 16 residues pruned to eliminate duplicates Z: 6 4.798 1.460 0.628 0.576 0.800 0.200 CA 1.049 6 residues pruned to eliminate duplicates Z: 6 2.298 1.287 0.557 0.696 0.600 0.400 CB 0.715 Z: 18 23.849 1.796 0.637 0.908 1.000 0.882 CB 1.398 18 residues pruned to eliminate duplicates Z: 18 25.779 1.812 0.719 0.903 1.000 0.824 CB 1.430 18 residues pruned to eliminate duplicates Z: 11 15.469 1.819 0.681 0.796 1.000 1.000 CB 1.234 14 residues pruned to eliminate duplicates Z: 14 13.803 1.872 0.171 0.859 1.000 0.769 CB 1.285 14 residues pruned to eliminate duplicates Z: 18 24.678 1.772 0.826 0.876 1.000 0.765 CB 1.344 18 residues pruned to eliminate duplicates Z: 6 6.184 1.636 0.377 0.845 1.000 0.600 CB 0.913 Z: 12 12.006 1.793 0.784 0.861 0.636 0.455 CB 1.307 12 residues pruned to eliminate duplicates Z: 13 11.622 1.835 0.405 0.444 0.917 0.500 CA 1.505 13 residues pruned to eliminate duplicates Z: 10 10.698 1.878 0.029 0.910 1.000 1.000 CB 1.309 10 residues pruned to eliminate duplicates Z: 6 6.418 1.788 0.615 0.848 1.000 1.000 CB 0.737 Z: 7 7.369 1.791 0.519 0.410 0.833 0.500 CB 1.457 Z: 9 8.447 1.641 0.460 0.605 0.875 0.875 CB 1.288 Z: 14 19.855 1.776 0.679 0.890 1.000 0.923 CB 1.328 14 residues pruned to eliminate duplicates Z: 26 21.085 1.907 0.698 0.637 0.880 0.640 CB 1.302 22 residues pruned to eliminate duplicates Z: 21 14.967 1.677 0.388 0.887 1.000 0.900 CB 1.037 20 residues pruned to eliminate duplicates Z: 17 23.333 1.848 0.813 0.889 1.000 0.938 CB 1.253 17 residues pruned to eliminate duplicates Z: 19 19.962 1.744 0.658 0.854 0.889 0.556 CB 1.352 19 residues pruned to eliminate duplicates Z: 19 30.902 1.938 0.868 0.870 0.944 0.833 CA 1.555 19 residues pruned to eliminate duplicates Z: 17 16.395 1.922 0.136 0.893 1.000 0.938 CB 1.347 17 residues pruned to eliminate duplicates Z: 18 14.357 1.797 0.678 0.863 0.941 0.647 CB 0.900 18 residues pruned to eliminate duplicates Z: 12 18.773 1.782 1.105 0.805 0.909 0.727 CA 1.272 12 residues pruned to eliminate duplicates Z: 8 8.349 1.737 0.459 0.406 1.000 0.714 CA 1.375 10 residues pruned to eliminate duplicates Z: 12 9.295 1.762 0.640 0.847 0.909 0.636 CB 0.792 12 residues pruned to eliminate duplicates Z: 7 9.204 1.805 0.461 0.609 1.000 0.833 CB 1.285 19 residues pruned to eliminate duplicates Z: 18 14.613 1.746 0.254 0.892 1.000 0.706 CB 1.163 18 residues pruned to eliminate duplicates Z: 22 16.620 1.780 0.682 0.647 0.952 0.714 CB 1.108 22 residues pruned to eliminate duplicates Z: 19 9.304 1.676 0.475 0.459 0.778 0.500 CB 1.189 8 residues pruned to eliminate duplicates Z: 18 18.803 1.785 0.695 0.900 0.941 0.941 CB 1.144 18 residues pruned to eliminate duplicates Z: 14 16.155 1.867 0.470 0.880 1.000 0.923 CB 1.182 14 residues pruned to eliminate duplicates Z: 6 6.360 1.402 0.455 0.579 1.000 0.400 CB 1.292 6 residues pruned to eliminate duplicates Z: 21 19.481 1.770 0.731 0.921 1.000 0.950 CB 1.000 21 residues pruned to eliminate duplicates Z: 16 9.816 1.742 0.346 0.798 1.000 0.800 CB 0.833 16 residues pruned to eliminate duplicates Z: 17 25.291 1.799 0.809 0.933 0.938 0.875 CB 1.446 17 residues pruned to eliminate duplicates Z: 12 6.892 1.462 0.682 0.442 0.818 0.636 N 1.096 Z: 16 9.363 1.858 0.364 0.404 0.933 0.467 CB 1.131 16 residues pruned to eliminate duplicates Z: 6 3.393 1.588 0.840 0.758 0.800 0.800 CB 0.516 7 residues pruned to eliminate duplicates Z: 24 14.452 1.810 0.427 0.506 0.957 0.609 CB 1.213 24 residues pruned to eliminate duplicates Z: 6 7.125 1.581 0.314 0.792 1.000 1.000 CA 1.187 6 residues pruned to eliminate duplicates Z: 15 11.187 1.761 0.284 0.682 1.000 0.643 CB 1.119 15 residues pruned to eliminate duplicates Z: 19 15.161 1.737 0.703 0.864 0.833 0.444 CB 1.062 19 residues pruned to eliminate duplicates Z: 17 20.428 1.910 0.423 0.897 1.000 0.875 CB 1.345 17 residues pruned to eliminate duplicates Z: 7 5.297 1.280 0.637 0.725 0.833 0.333 O 1.010 7 residues pruned to eliminate duplicates Z: 20 20.202 1.843 0.697 0.812 0.947 0.632 CB 1.193 20 residues pruned to eliminate duplicates Z: 8 8.560 1.713 0.598 0.626 1.000 0.714 CB 1.050 14 residues pruned to eliminate duplicates 7 1.513 1.269 0.477 0.249 0.667 0.333 CB 0.660 ? Z: 8 3.997 1.673 0.315 0.449 0.857 0.571 CB 0.845 8 residues pruned to eliminate duplicates Z: 17 20.363 1.750 0.782 0.893 1.000 0.688 CB 1.172 17 residues pruned to eliminate duplicates Z: 9 6.912 1.837 0.721 0.871 1.000 0.750 CB 0.564 5 residues pruned to eliminate duplicates Z: 19 19.607 1.831 0.490 0.915 0.944 0.778 CB 1.267 19 residues pruned to eliminate duplicates Z: 23 16.411 1.860 0.525 0.573 0.909 0.682 CB 1.264 23 residues pruned to eliminate duplicates Z: 18 10.885 1.842 0.500 0.453 0.941 0.706 CB 1.065 18 residues pruned to eliminate duplicates Z: 15 5.354 1.478 0.370 0.302 0.714 0.429 O 1.234 15 residues pruned to eliminate duplicates Z: 14 8.186 1.656 0.241 0.539 0.923 0.692 CB 1.152 14 residues pruned to eliminate duplicates Z: 18 25.300 1.876 0.765 0.884 0.941 0.824 CB 1.422 18 residues pruned to eliminate duplicates Z: 6 7.249 1.578 0.868 0.803 1.000 0.600 CB 0.844 6 residues pruned to eliminate duplicates Z: 20 12.459 1.786 0.689 0.504 0.737 0.684 CB 1.281 19 residues pruned to eliminate duplicates Z: 13 10.095 1.635 0.637 0.562 0.833 0.583 CB 1.230 13 residues pruned to eliminate duplicates Z: 7 7.981 1.365 0.939 0.798 1.000 0.833 N 0.949 7 residues pruned to eliminate duplicates Z: 6 2.829 1.379 0.697 0.499 0.600 0.600 N 0.902 Z: 29 12.996 1.707 0.539 0.494 0.857 0.571 CB 1.097 29 residues pruned to eliminate duplicates Z: 8 9.209 1.670 0.520 0.745 1.000 0.714 CB 1.102 8 residues pruned to eliminate duplicates Z: 7 2.137 1.441 0.612 0.288 0.500 0.333 N 0.953 Z: 6 4.123 1.657 0.667 0.655 0.800 0.600 CB 0.723 Z: 7 4.184 1.834 0.447 0.813 1.000 0.833 CB 0.490 Z: 10 2.648 1.511 0.456 0.863 0.889 0.889 CB 0.331 Z: 17 13.233 1.825 0.399 0.570 0.938 0.750 CB 1.292 26 residues pruned to eliminate duplicates Z: 6 5.421 1.399 0.553 0.745 0.800 0.400 CB 1.121 Z: 6 2.614 1.456 0.469 0.713 0.600 0.400 CB 0.751 Z: 18 24.405 1.764 0.770 0.885 1.000 0.765 CB 1.369 18 residues pruned to eliminate duplicates Z: 25 17.250 1.944 0.481 0.519 0.875 0.667 CB 1.371 31 residues pruned to eliminate duplicates Z: 40 29.184 1.936 0.659 0.564 0.923 0.538 CB 1.482 40 residues pruned to eliminate duplicates 6 1.231 1.412 0.554 0.285 0.600 0.200 CB 0.533 ? Z: 19 14.061 1.877 0.567 0.512 0.833 0.611 CB 1.336 19 residues pruned to eliminate duplicates Z: 18 27.720 1.827 0.798 0.911 1.000 0.824 CB 1.451 18 residues pruned to eliminate duplicates Z: 13 10.513 1.759 0.274 0.599 0.917 0.750 CB 1.344 13 residues pruned to eliminate duplicates Z: 7 3.135 1.581 0.324 0.358 0.833 0.333 CB 0.855 Z: 6 2.892 1.740 0.019 0.615 0.800 0.600 CB 0.818 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 7.898 1.739 0.345 0.732 1.000 0.571 N 1.036 8 residues pruned to eliminate duplicates Z: 9 8.064 1.697 0.434 0.790 0.875 0.625 CB 1.038 9 residues pruned to eliminate duplicates Z: 10 5.706 1.622 0.565 0.538 0.778 0.333 N 0.928 10 residues pruned to eliminate duplicates Z: 13 6.866 1.661 0.478 0.419 0.833 0.417 CB 1.054 13 residues pruned to eliminate duplicates Z: 13 7.007 1.652 0.374 0.571 1.000 0.250 CB 0.832 13 residues pruned to eliminate duplicates Z: 11 8.354 1.673 0.545 0.682 0.900 0.400 CB 0.962 11 residues pruned to eliminate duplicates Z: 10 10.233 1.757 0.640 0.743 1.000 0.556 CB 0.953 10 residues pruned to eliminate duplicates Z: 19 23.324 1.752 0.841 0.855 1.000 0.833 CB 1.257 20 residues pruned to eliminate duplicates Z: 20 18.565 1.734 0.768 0.874 0.895 0.737 CB 1.130 20 residues pruned to eliminate duplicates Z: 20 17.909 1.738 0.755 0.816 0.895 0.737 CB 1.144 20 residues pruned to eliminate duplicates Z: 14 16.855 1.739 0.896 0.862 1.000 0.769 CB 1.041 14 residues pruned to eliminate duplicates Z: 15 13.150 1.702 0.685 0.791 1.000 0.429 CB 0.950 15 residues pruned to eliminate duplicates Z: 16 12.470 1.718 0.720 0.636 0.867 0.600 CB 1.107 16 residues pruned to eliminate duplicates Z: 20 18.989 1.692 0.877 0.888 0.947 0.789 CB 1.043 20 residues pruned to eliminate duplicates Z: 19 15.624 1.698 0.767 0.823 0.889 0.556 CB 1.044 19 residues pruned to eliminate duplicates Z: 19 18.062 1.736 0.760 0.828 0.944 0.556 CB 1.111 19 residues pruned to eliminate duplicates Z: 21 14.591 1.739 0.782 0.761 0.950 0.600 CB 0.878 21 residues pruned to eliminate duplicates Z: 14 10.451 1.778 0.611 0.434 0.846 0.538 CB 1.280 19 residues pruned to eliminate duplicates Z: 9 5.512 1.377 0.807 0.601 0.875 0.750 CB 0.814 7 residues pruned to eliminate duplicates Z: 7 9.422 1.653 0.822 0.685 1.000 0.833 CB 1.078 6 residues pruned to eliminate duplicates Z: 7 5.998 1.470 0.675 0.783 1.000 0.667 CB 0.775 7 residues pruned to eliminate duplicates Z: 26 9.818 1.626 0.574 0.362 0.880 0.440 CB 1.012 30 residues pruned to eliminate duplicates Z: 6 9.553 1.606 0.773 0.768 1.000 0.600 CA 1.183 6 residues pruned to eliminate duplicates Z: 56 24.060 1.789 0.602 0.583 0.909 0.600 CB 1.149 57 residues pruned to eliminate duplicates Z: 9 7.309 1.559 0.627 0.726 0.875 0.500 CB 0.950 9 residues pruned to eliminate duplicates Z: 28 11.394 1.746 0.279 0.452 0.852 0.593 CB 1.210 28 residues pruned to eliminate duplicates Z: 9 4.233 1.731 0.437 0.246 0.625 0.250 N 1.290 9 residues pruned to eliminate duplicates Z: 22 11.892 1.814 0.192 0.492 0.952 0.714 CB 1.270 22 residues pruned to eliminate duplicates Z: 22 11.153 1.803 0.303 0.488 0.857 0.619 CB 1.223 22 residues pruned to eliminate duplicates Z: 24 14.259 1.738 0.496 0.498 0.870 0.609 CB 1.318 24 residues pruned to eliminate duplicates Z: 21 13.810 1.848 0.287 0.530 1.000 0.650 CB 1.261 21 residues pruned to eliminate duplicates Z: 23 13.485 1.834 0.307 0.455 0.955 0.545 CB 1.315 23 residues pruned to eliminate duplicates Z: 26 12.387 1.791 0.332 0.467 0.880 0.560 CB 1.221 26 residues pruned to eliminate duplicates Z: 24 13.603 1.810 0.388 0.485 0.957 0.652 CB 1.199 24 residues pruned to eliminate duplicates Z: 26 12.731 1.795 0.227 0.543 0.960 0.520 CB 1.155 26 residues pruned to eliminate duplicates Z: 28 16.811 1.776 0.482 0.552 0.963 0.593 CB 1.214 28 residues pruned to eliminate duplicates Z: 22 13.126 1.854 0.213 0.453 0.905 0.571 CB 1.476 22 residues pruned to eliminate duplicates Z: 20 14.189 1.861 0.296 0.523 1.000 0.632 CB 1.319 20 residues pruned to eliminate duplicates Z: 23 14.328 1.838 0.432 0.451 0.909 0.636 CB 1.342 23 residues pruned to eliminate duplicates Z: 25 12.891 1.788 0.438 0.426 0.917 0.625 CB 1.206 23 residues pruned to eliminate duplicates Z: 11 13.568 1.902 0.233 0.771 1.000 0.700 CB 1.439 11 residues pruned to eliminate duplicates Z: 21 14.940 1.841 0.390 0.560 1.000 0.550 CB 1.232 21 residues pruned to eliminate duplicates Z: 14 11.788 1.782 0.560 0.746 0.846 0.615 CB 1.116 14 residues pruned to eliminate duplicates Z: 9 3.211 1.399 0.614 0.405 0.750 0.500 CB 0.741 Z: 9 6.601 1.560 0.594 0.821 0.875 0.750 CB 0.812 3 residues pruned to eliminate duplicates Z: 11 7.389 1.782 0.061 0.806 0.900 0.800 CB 1.052 26 residues pruned to eliminate duplicates Z: 28 17.437 1.867 0.461 0.582 0.852 0.667 CB 1.335 28 residues pruned to eliminate duplicates Z: 19 12.472 1.960 0.470 0.536 0.889 0.611 CB 1.108 19 residues pruned to eliminate duplicates Z: 14 14.375 1.945 0.639 0.678 0.846 0.692 CB 1.254 14 residues pruned to eliminate duplicates Z: 19 15.222 2.003 0.375 0.602 0.889 0.667 CB 1.331 19 residues pruned to eliminate duplicates Z: 10 19.215 2.057 0.865 0.860 0.889 0.889 CB 1.382 10 residues pruned to eliminate duplicates Z: 18 20.377 2.006 0.671 0.656 1.000 0.647 CB 1.274 18 residues pruned to eliminate duplicates Z: 29 19.243 1.869 0.650 0.511 0.893 0.679 CB 1.306 27 residues pruned to eliminate duplicates Z: 11 16.706 1.793 0.998 0.915 1.000 0.900 CB 1.042 11 residues pruned to eliminate duplicates Z: 18 19.968 1.974 0.778 0.669 0.941 0.706 CB 1.255 22 residues pruned to eliminate duplicates Z: 14 12.600 1.894 0.623 0.690 0.846 0.692 CB 1.129 14 residues pruned to eliminate duplicates Z: 28 19.259 1.877 0.650 0.621 0.852 0.704 CB 1.254 28 residues pruned to eliminate duplicates Z: 20 14.352 1.668 0.584 0.609 0.895 0.579 CB 1.256 17 residues pruned to eliminate duplicates 6 1.828 1.452 0.205 0.337 0.800 0.800 CA 0.697 ? Z: 7 3.386 1.560 -0.003 0.306 0.833 0.500 N 1.324 7 residues pruned to eliminate duplicates Z: 27 17.960 1.920 0.440 0.570 0.885 0.654 CB 1.346 27 residues pruned to eliminate duplicates Z: 28 18.881 1.860 0.495 0.542 0.889 0.667 CB 1.411 28 residues pruned to eliminate duplicates Z: 22 11.617 1.749 0.434 0.479 0.810 0.571 N 1.276 22 residues pruned to eliminate duplicates Z: 26 11.079 1.658 0.386 0.524 0.840 0.680 CB 1.121 26 residues pruned to eliminate duplicates Z: 15 5.607 1.658 0.403 0.318 0.714 0.429 CB 1.103 19 residues pruned to eliminate duplicates Z: 8 2.257 1.587 0.554 0.378 0.571 0.286 CB 0.690 8 residues pruned to eliminate duplicates Z: 8 5.281 1.689 0.507 0.345 0.857 0.429 CB 1.083 8 residues pruned to eliminate duplicates Z: 10 2.951 1.587 0.421 0.271 0.556 0.444 CB 1.018 10 residues pruned to eliminate duplicates Z: 14 7.339 1.717 0.409 0.392 0.769 0.308 CB 1.226 14 residues pruned to eliminate duplicates Z: 8 6.445 1.776 0.201 0.400 1.000 0.429 N 1.270 8 residues pruned to eliminate duplicates Z: 16 11.383 1.770 0.517 0.420 0.933 0.533 CB 1.274 16 residues pruned to eliminate duplicates Z: 47 23.466 1.855 0.798 0.529 0.826 0.565 CB 1.221 47 residues pruned to eliminate duplicates Z: 20 9.006 1.746 0.566 0.315 0.895 0.421 CB 1.036 20 residues pruned to eliminate duplicates Z: 12 7.218 1.749 0.561 0.452 0.727 0.455 CB 1.151 12 residues pruned to eliminate duplicates Z: 17 9.892 1.786 0.819 0.448 0.625 0.375 CB 1.284 17 residues pruned to eliminate duplicates Z: 13 11.840 1.819 0.878 0.454 0.833 0.417 CB 1.259 13 residues pruned to eliminate duplicates Z: 38 14.639 1.710 0.628 0.430 0.757 0.432 CB 1.229 38 residues pruned to eliminate duplicates Z: 13 10.077 1.748 0.714 0.451 0.750 0.333 CB 1.361 13 residues pruned to eliminate duplicates Z: 13 11.744 1.759 0.791 0.568 0.833 0.333 CB 1.209 13 residues pruned to eliminate duplicates Z: 23 12.914 1.728 0.820 0.397 0.818 0.409 CB 1.193 21 residues pruned to eliminate duplicates Z: 6 5.152 1.581 0.676 0.295 0.800 0.400 N 1.368 6 residues pruned to eliminate duplicates Z: 13 12.730 1.987 0.282 0.463 1.000 0.333 CB 1.497 13 residues pruned to eliminate duplicates Z: 13 11.684 1.973 0.293 0.428 1.000 0.583 CB 1.425 13 residues pruned to eliminate duplicates Z: 13 16.702 1.932 0.594 0.584 1.000 0.667 CB 1.445 13 residues pruned to eliminate duplicates Z: 6 2.921 1.324 0.457 0.352 0.800 0.400 N 0.993 6 residues pruned to eliminate duplicates Z: 16 10.586 1.901 0.450 0.484 0.933 0.467 CB 1.079 16 residues pruned to eliminate duplicates Z: 19 11.038 1.827 0.456 0.439 0.889 0.556 CB 1.172 19 residues pruned to eliminate duplicates Z: 14 8.091 1.835 0.276 0.397 0.846 0.462 CB 1.264 14 residues pruned to eliminate duplicates Z: 19 10.761 1.759 0.605 0.506 0.944 0.444 CB 0.945 19 residues pruned to eliminate duplicates Z: 18 10.120 1.844 0.390 0.431 0.882 0.647 CB 1.165 18 residues pruned to eliminate duplicates Z: 19 8.149 1.830 0.453 0.336 0.833 0.333 CB 1.038 19 residues pruned to eliminate duplicates Z: 20 10.845 1.856 0.522 0.408 0.895 0.526 CB 1.084 20 residues pruned to eliminate duplicates Z: 13 10.088 1.758 0.477 0.715 0.917 0.750 CB 1.007 13 residues pruned to eliminate duplicates Z: 13 5.422 1.688 0.298 0.764 0.917 0.833 CB 0.617 13 residues pruned to eliminate duplicates Z: 13 8.169 1.661 0.493 0.666 0.833 0.750 CB 0.979 13 residues pruned to eliminate duplicates Z: 10 7.583 1.710 0.489 0.707 0.889 0.889 CB 0.926 10 residues pruned to eliminate duplicates Z: 8 6.625 1.735 1.262 0.580 0.714 0.429 CB 0.827 8 residues pruned to eliminate duplicates Z: 30 20.469 1.883 0.503 0.702 0.966 0.690 CB 1.157 30 residues pruned to eliminate duplicates Z: 33 18.897 1.850 0.441 0.750 0.969 0.750 CB 1.035 33 residues pruned to eliminate duplicates Z: 35 21.000 1.826 0.508 0.734 0.941 0.706 CB 1.126 35 residues pruned to eliminate duplicates Z: 31 22.853 1.879 0.548 0.733 1.000 0.733 CB 1.164 31 residues pruned to eliminate duplicates Z: 27 16.267 1.752 0.501 0.648 0.923 0.654 CB 1.145 27 residues pruned to eliminate duplicates Z: 34 19.497 1.876 0.376 0.747 0.909 0.818 CB 1.160 34 residues pruned to eliminate duplicates Z: 22 21.779 1.865 0.565 0.809 1.000 0.857 CB 1.244 22 residues pruned to eliminate duplicates Z: 23 24.265 1.854 0.772 0.821 0.955 0.773 CB 1.249 23 residues pruned to eliminate duplicates Z: 31 23.580 1.865 0.665 0.766 0.933 0.700 CB 1.173 31 residues pruned to eliminate duplicates Z: 29 24.005 1.875 0.773 0.740 0.964 0.821 CB 1.142 29 residues pruned to eliminate duplicates Z: 31 23.750 1.874 0.721 0.748 0.933 0.767 CB 1.154 31 residues pruned to eliminate duplicates Z: 29 23.994 1.884 0.771 0.772 0.929 0.714 CB 1.151 29 residues pruned to eliminate duplicates Z: 23 16.560 1.756 0.404 0.871 0.955 0.864 CB 1.095 23 residues pruned to eliminate duplicates Z: 20 19.337 1.743 0.722 0.782 0.842 0.684 CB 1.370 20 residues pruned to eliminate duplicates Z: 35 25.738 1.814 0.751 0.773 0.853 0.647 CB 1.280 37 residues pruned to eliminate duplicates Z: 18 27.296 1.784 0.915 0.926 1.000 0.706 CB 1.360 18 residues pruned to eliminate duplicates Z: 18 26.175 1.793 0.813 0.901 1.000 0.706 CB 1.393 18 residues pruned to eliminate duplicates Z: 16 20.424 1.763 0.681 0.922 1.000 0.867 CB 1.251 16 residues pruned to eliminate duplicates Z: 35 30.197 1.861 0.607 0.803 0.971 0.706 CB 1.369 35 residues pruned to eliminate duplicates Z: 47 23.210 1.743 0.636 0.659 0.870 0.522 CB 1.191 47 residues pruned to eliminate duplicates Z: 19 22.829 1.807 0.685 0.832 0.944 0.889 CB 1.405 19 residues pruned to eliminate duplicates Z: 19 15.884 1.667 0.610 0.625 0.944 0.667 CB 1.313 19 residues pruned to eliminate duplicates Z: 20 25.790 1.782 0.762 0.806 1.000 0.684 CB 1.442 20 residues pruned to eliminate duplicates Z: 23 22.123 1.738 0.653 0.707 1.000 0.773 CB 1.360 23 residues pruned to eliminate duplicates Z: 20 21.615 1.767 0.658 0.774 0.947 0.737 CB 1.402 21 residues pruned to eliminate duplicates Z: 18 27.235 1.835 0.737 0.927 1.000 0.882 CB 1.451 17 residues pruned to eliminate duplicates Z: 18 22.875 1.794 0.857 0.844 0.882 0.765 CB 1.405 18 residues pruned to eliminate duplicates Z: 35 31.487 1.826 0.715 0.782 0.941 0.676 CB 1.429 41 residues pruned to eliminate duplicates Z: 9 7.119 1.440 0.773 0.822 1.000 0.375 CB 0.746 9 residues pruned to eliminate duplicates Z: 10 12.150 2.012 0.084 0.822 1.000 0.889 CB 1.405 12 residues pruned to eliminate duplicates Z: 18 14.498 1.895 0.220 0.854 0.941 0.882 CB 1.194 18 residues pruned to eliminate duplicates Z: 10 9.406 1.982 0.039 0.838 1.000 0.889 CB 1.138 10 residues pruned to eliminate duplicates Z: 33 19.987 1.807 0.456 0.674 0.906 0.625 CB 1.262 33 residues pruned to eliminate duplicates Z: 20 12.639 1.868 0.181 0.763 0.947 0.737 CB 1.099 18 residues pruned to eliminate duplicates Z: 18 11.372 1.784 0.127 0.783 0.941 0.765 CB 1.137 18 residues pruned to eliminate duplicates Z: 21 12.064 1.822 0.296 0.624 0.900 0.700 CB 1.129 21 residues pruned to eliminate duplicates Z: 18 13.964 1.917 0.349 0.750 0.882 0.765 CB 1.187 18 residues pruned to eliminate duplicates Z: 17 15.565 1.894 0.357 0.844 1.000 0.875 CB 1.127 17 residues pruned to eliminate duplicates Z: 22 12.687 1.778 0.384 0.685 0.857 0.762 CB 1.107 22 residues pruned to eliminate duplicates Z: 17 14.638 1.874 0.424 0.774 0.938 0.812 CB 1.148 17 residues pruned to eliminate duplicates Z: 19 15.927 1.851 0.453 0.719 0.944 0.667 CB 1.213 19 residues pruned to eliminate duplicates Z: 20 14.583 1.829 0.525 0.657 0.842 0.684 CB 1.231 20 residues pruned to eliminate duplicates Z: 22 12.684 1.799 0.392 0.640 0.810 0.476 CB 1.198 22 residues pruned to eliminate duplicates Z: 36 16.901 1.804 0.561 0.682 0.943 0.743 CB 0.910 36 residues pruned to eliminate duplicates Z: 32 22.627 1.894 0.557 0.728 0.968 0.710 CB 1.159 32 residues pruned to eliminate duplicates Z: 30 17.237 1.852 0.512 0.584 0.931 0.586 CB 1.132 30 residues pruned to eliminate duplicates Z: 13 9.091 1.824 0.503 0.527 0.917 0.750 CB 1.016 13 residues pruned to eliminate duplicates Z: 32 22.082 1.849 0.678 0.736 0.935 0.645 CB 1.106 32 residues pruned to eliminate duplicates Z: 13 7.003 1.886 0.191 0.421 0.917 0.583 CB 1.066 13 residues pruned to eliminate duplicates Z: 49 26.967 1.854 0.740 0.627 0.938 0.646 CB 1.142 49 residues pruned to eliminate duplicates Z: 6 4.671 1.503 0.803 0.345 1.000 0.600 N 0.913 Z: 7 4.978 1.341 0.379 0.568 1.000 0.667 CA 1.029 6 residues pruned to eliminate duplicates Z: 23 25.488 1.892 0.509 0.798 1.000 0.682 CB 1.466 23 residues pruned to eliminate duplicates Z: 34 25.842 2.016 0.570 0.593 0.909 0.697 CB 1.431 34 residues pruned to eliminate duplicates Z: 42 27.210 1.953 0.612 0.607 0.854 0.707 CB 1.429 42 residues pruned to eliminate duplicates Z: 34 29.793 1.998 0.511 0.633 0.970 0.697 CB 1.563 34 residues pruned to eliminate duplicates Z: 20 24.790 1.946 0.602 0.776 1.000 0.737 CB 1.429 20 residues pruned to eliminate duplicates Z: 23 20.442 1.898 0.476 0.668 0.955 0.727 CB 1.396 23 residues pruned to eliminate duplicates Z: 40 30.061 2.020 0.552 0.623 0.949 0.692 CB 1.441 40 residues pruned to eliminate duplicates Z: 50 30.084 1.968 0.557 0.584 0.878 0.633 CB 1.475 50 residues pruned to eliminate duplicates Z: 33 31.792 2.022 0.712 0.647 0.969 0.562 CB 1.462 33 residues pruned to eliminate duplicates Z: 24 28.269 1.956 0.725 0.765 0.957 0.696 CB 1.443 24 residues pruned to eliminate duplicates Z: 47 35.474 2.014 0.585 0.646 0.935 0.696 CB 1.529 47 residues pruned to eliminate duplicates Z: 59 30.524 1.909 0.626 0.586 0.897 0.655 CB 1.326 84 residues pruned to eliminate duplicates Z: 37 28.760 2.006 0.843 0.557 0.861 0.556 CB 1.424 37 residues pruned to eliminate duplicates Z: 49 41.183 2.008 0.678 0.701 0.979 0.688 CB 1.500 51 residues pruned to eliminate duplicates Z: 22 19.914 1.787 0.749 0.819 0.857 0.619 CB 1.230 22 residues pruned to eliminate duplicates Z: 51 36.858 2.001 0.609 0.634 0.960 0.680 CB 1.487 51 residues pruned to eliminate duplicates Z: 45 36.150 1.989 0.669 0.653 0.955 0.591 CB 1.492 45 residues pruned to eliminate duplicates Z: 33 24.574 1.950 0.822 0.631 0.844 0.469 CB 1.281 33 residues pruned to eliminate duplicates Z: 49 38.229 2.003 0.724 0.677 0.917 0.646 CB 1.482 49 residues pruned to eliminate duplicates Z: 20 30.081 2.028 0.988 0.814 0.947 0.632 CB 1.375 20 residues pruned to eliminate duplicates Z: 52 40.680 1.993 0.703 0.678 0.961 0.627 CB 1.483 52 residues pruned to eliminate duplicates Z: 47 27.364 1.930 0.662 0.533 0.848 0.565 CB 1.436 47 residues pruned to eliminate duplicates Z: 45 29.344 1.903 0.766 0.549 0.909 0.614 CB 1.380 45 residues pruned to eliminate duplicates Z: 42 23.536 1.921 0.670 0.575 0.805 0.585 CB 1.324 42 residues pruned to eliminate duplicates Z: 22 11.727 1.878 0.494 0.326 0.810 0.476 CB 1.363 22 residues pruned to eliminate duplicates Z: 43 32.509 2.012 0.643 0.638 0.952 0.643 CB 1.401 41 residues pruned to eliminate duplicates Z: 6 2.419 1.298 1.082 0.328 0.800 0.400 N 0.604 6 residues pruned to eliminate duplicates Z: 38 28.425 1.982 0.541 0.627 0.946 0.649 CB 1.435 38 residues pruned to eliminate duplicates Z: 38 27.215 1.903 0.754 0.584 0.865 0.541 CB 1.430 38 residues pruned to eliminate duplicates Z: 48 33.004 1.936 0.732 0.595 0.915 0.702 CB 1.434 48 residues pruned to eliminate duplicates Z: 48 32.981 1.979 0.540 0.682 0.915 0.766 CB 1.460 48 residues pruned to eliminate duplicates Z: 43 28.113 1.972 0.538 0.620 0.905 0.548 CB 1.412 43 residues pruned to eliminate duplicates Z: 51 38.244 1.983 0.754 0.638 0.940 0.540 CB 1.454 53 residues pruned to eliminate duplicates Z: 18 26.536 1.880 0.686 0.898 1.000 0.765 CB 1.452 16 residues pruned to eliminate duplicates Z: 16 24.342 1.945 0.788 0.903 0.933 0.933 CB 1.381 16 residues pruned to eliminate duplicates Z: 57 38.212 1.941 0.649 0.694 0.929 0.643 CB 1.439 57 residues pruned to eliminate duplicates Z: 72 40.617 1.944 0.658 0.657 0.930 0.690 CB 1.391 51 residues pruned to eliminate duplicates Z: 18 25.129 1.855 0.771 0.925 1.000 0.824 CB 1.302 18 residues pruned to eliminate duplicates Z: 15 25.057 2.008 0.697 0.838 1.000 0.643 CB 1.469 15 residues pruned to eliminate duplicates Z: 34 25.157 1.889 0.585 0.668 1.000 0.758 CB 1.252 34 residues pruned to eliminate duplicates Z: 29 24.458 1.937 0.612 0.673 0.929 0.750 CB 1.359 29 residues pruned to eliminate duplicates Z: 19 27.000 1.958 0.870 0.809 0.889 0.889 CB 1.494 19 residues pruned to eliminate duplicates Z: 49 40.980 2.004 0.733 0.701 0.938 0.688 CB 1.513 49 residues pruned to eliminate duplicates Z: 37 21.066 1.862 0.694 0.567 0.833 0.556 CB 1.251 37 residues pruned to eliminate duplicates Z: 57 38.786 1.932 0.769 0.680 0.911 0.589 CB 1.412 57 residues pruned to eliminate duplicates Z: 21 21.785 1.926 0.753 0.763 0.850 0.700 CB 1.344 21 residues pruned to eliminate duplicates Z: 45 29.039 1.846 0.661 0.685 0.977 0.750 CB 1.233 39 residues pruned to eliminate duplicates Z: 18 27.856 1.858 0.996 0.875 0.941 0.647 CB 1.408 18 residues pruned to eliminate duplicates Z: 41 25.131 1.877 0.644 0.667 0.925 0.725 CB 1.194 41 residues pruned to eliminate duplicates Z: 16 8.926 1.729 0.508 0.453 0.933 0.600 CB 0.994 16 residues pruned to eliminate duplicates Z: 23 20.719 1.855 0.596 0.710 1.000 0.818 CB 1.233 26 residues pruned to eliminate duplicates Z: 13 15.161 1.862 0.407 0.798 1.000 0.667 CB 1.287 13 residues pruned to eliminate duplicates Z: 23 16.119 1.772 0.557 0.655 0.909 0.682 CB 1.186 23 residues pruned to eliminate duplicates Z: 25 15.672 1.796 0.431 0.595 1.000 0.750 CB 1.137 25 residues pruned to eliminate duplicates Z: 14 13.268 1.653 0.635 0.829 0.923 0.769 CB 1.110 14 residues pruned to eliminate duplicates Z: 24 17.712 1.851 0.558 0.654 0.957 0.609 CB 1.160 23 residues pruned to eliminate duplicates Z: 11 11.429 1.882 0.719 0.859 0.900 0.800 CB 0.913 11 residues pruned to eliminate duplicates Z: 9 7.177 1.704 0.975 0.601 0.750 0.625 CB 0.913 9 residues pruned to eliminate duplicates Z: 23 13.540 1.820 0.504 0.509 0.909 0.727 CB 1.149 23 residues pruned to eliminate duplicates Z: 14 15.432 1.646 1.013 0.817 0.846 0.538 CB 1.159 14 residues pruned to eliminate duplicates Z: 14 11.046 1.753 0.573 0.561 0.923 0.538 CB 1.135 12 residues pruned to eliminate duplicates Z: 12 17.666 1.867 1.128 0.773 0.909 0.364 CB 1.158 12 residues pruned to eliminate duplicates Z: 21 17.169 1.893 0.720 0.637 0.850 0.800 CB 1.219 21 residues pruned to eliminate duplicates Z: 21 20.147 1.908 0.643 0.658 0.950 0.750 CB 1.307 21 residues pruned to eliminate duplicates Z: 33 16.824 1.807 0.584 0.480 0.781 0.500 CB 1.357 29 residues pruned to eliminate duplicates Z: 7 2.939 1.485 0.346 0.395 1.000 0.667 CA 0.671 6 residues pruned to eliminate duplicates Z: 18 18.614 1.819 0.674 0.801 0.941 0.765 CB 1.210 18 residues pruned to eliminate duplicates Z: 12 11.103 1.791 0.654 0.499 0.909 0.545 N 1.244 10 residues pruned to eliminate duplicates Z: 17 16.721 1.815 0.574 0.840 1.000 0.875 CB 1.092 22 residues pruned to eliminate duplicates Z: 17 21.331 1.828 0.886 0.854 0.875 0.625 CB 1.305 17 residues pruned to eliminate duplicates Z: 25 20.971 1.769 0.789 0.696 0.875 0.542 N 1.293 25 residues pruned to eliminate duplicates Z: 17 15.685 1.707 0.896 0.714 0.875 0.500 CA 1.141 17 residues pruned to eliminate duplicates Z: 20 23.165 1.831 0.869 0.769 1.000 0.789 CA 1.224 20 residues pruned to eliminate duplicates Z: 12 19.755 1.972 0.800 0.777 0.909 0.818 CB 1.446 12 residues pruned to eliminate duplicates Z: 25 20.034 1.827 0.547 0.701 0.917 0.625 CB 1.314 25 residues pruned to eliminate duplicates Z: 45 28.163 1.864 0.668 0.679 0.909 0.727 CB 1.273 45 residues pruned to eliminate duplicates Z: 14 14.377 1.849 0.610 0.715 1.000 0.769 CB 1.102 14 residues pruned to eliminate duplicates Z: 13 16.714 1.860 0.542 0.798 1.000 0.833 CB 1.297 13 residues pruned to eliminate duplicates Z: 12 19.038 1.972 0.619 0.768 1.000 0.909 CB 1.418 12 residues pruned to eliminate duplicates Z: 13 17.947 1.912 0.570 0.809 1.000 0.833 CB 1.319 13 residues pruned to eliminate duplicates Z: 13 16.124 1.888 0.409 0.829 1.000 0.917 CB 1.316 13 residues pruned to eliminate duplicates Z: 24 21.364 1.835 0.768 0.701 0.826 0.565 N 1.383 24 residues pruned to eliminate duplicates 281 residues left after pruning, divided into chains as follows: A: 8 B: 19 C: 25 D: 18 E: 36 F: 75 G: 100 CC for partial structure against native data = 38.50 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.513, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.591, Connect. = 0.752 for dens.mod. cycle 2 = 0.300, Contrast = 0.699, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.709, Connect. = 0.775 for dens.mod. cycle 4 = 0.300, Contrast = 0.719, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.720, Connect. = 0.778 for dens.mod. cycle 6 = 0.300, Contrast = 0.722, Connect. = 0.779 for dens.mod. cycle 7 = 0.300, Contrast = 0.721, Connect. = 0.780 for dens.mod. cycle 8 = 0.300, Contrast = 0.721, Connect. = 0.781 for dens.mod. cycle 9 = 0.300, Contrast = 0.720, Connect. = 0.781 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1323 peaks > 0.5 sigma used to seed fragment search Space for about 515 unique residues taking solvent into account 328 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 12.980 1.797 0.688 0.822 0.909 0.636 CB 1.074 B: 18 26.505 1.870 0.685 0.914 1.000 0.882 CB 1.442 C: 17 23.432 1.908 0.690 0.895 0.938 0.812 CB 1.389 17 residues pruned to eliminate duplicates D: 11 11.727 1.837 0.650 0.870 1.000 0.800 CB 0.893 11 residues pruned to eliminate duplicates E: 19 22.541 1.962 0.536 0.870 1.000 0.722 CB 1.287 F: 16 12.817 1.844 0.219 0.856 0.933 0.800 CB 1.163 G: 12 11.399 2.006 0.326 0.434 1.000 0.455 CB 1.384 H: 17 14.442 1.834 0.312 0.853 1.000 0.875 CB 1.109 16 residues pruned to eliminate duplicates I: 16 19.593 1.990 0.391 0.907 1.000 0.867 CB 1.299 J: 18 19.108 1.856 0.681 0.857 0.941 0.647 CB 1.163 16 residues pruned to eliminate duplicates K: 20 19.939 1.876 0.496 0.808 1.000 0.789 CB 1.247 20 residues pruned to eliminate duplicates L: 11 15.335 1.786 0.515 0.822 1.000 0.700 CB 1.355 M: 20 24.380 1.964 0.862 0.804 0.947 0.737 CB 1.238 19 residues pruned to eliminate duplicates N: 17 27.045 1.887 0.750 0.933 1.000 0.875 CB 1.428 O: 19 21.381 1.923 0.396 0.881 1.000 0.778 CB 1.359 19 residues pruned to eliminate duplicates P: 45 32.114 1.950 0.710 0.626 0.909 0.659 CB 1.419 29 residues pruned to eliminate duplicates Q: 19 30.116 1.992 0.803 0.913 1.000 0.889 CB 1.398 19 residues pruned to eliminate duplicates R: 17 21.418 1.886 0.461 0.939 1.000 1.000 CB 1.350 17 residues pruned to eliminate duplicates S: 10 13.013 1.893 0.718 0.794 0.889 0.556 CB 1.159 11 residues pruned to eliminate duplicates T: 17 20.439 1.883 0.534 0.897 1.000 0.875 CB 1.266 17 residues pruned to eliminate duplicates U: 18 27.645 1.867 0.648 0.919 1.000 0.882 CB 1.535 18 residues pruned to eliminate duplicates V: 10 11.442 1.753 0.763 0.623 0.889 0.667 N 1.236 W: 36 27.708 1.974 0.774 0.631 0.829 0.600 CB 1.426 36 residues pruned to eliminate duplicates X: 18 21.848 1.789 0.680 0.943 1.000 0.941 CB 1.222 Y: 11 14.282 1.822 0.303 0.797 1.000 0.800 CB 1.466 11 residues pruned to eliminate duplicates Z: 14 9.605 1.737 0.636 0.761 0.846 0.538 CB 0.879 Z: 8 12.627 1.900 0.428 0.659 1.000 0.857 CB 1.518 10 residues pruned to eliminate duplicates Z: 17 20.090 1.806 0.732 0.909 0.938 0.438 CB 1.215 17 residues pruned to eliminate duplicates Z: 19 25.356 1.880 0.747 0.856 0.944 0.778 CB 1.422 18 residues pruned to eliminate duplicates Z: 13 21.587 1.712 0.870 0.842 1.000 0.750 CB 1.450 11 residues pruned to eliminate duplicates Z: 23 15.800 1.941 0.504 0.607 0.864 0.682 CB 1.207 11 residues pruned to eliminate duplicates Z: 17 20.897 1.856 0.553 0.938 1.000 0.938 CB 1.260 17 residues pruned to eliminate duplicates Z: 13 14.600 1.702 0.553 0.832 1.000 0.833 CB 1.198 13 residues pruned to eliminate duplicates Z: 38 24.063 1.964 0.582 0.575 0.838 0.514 CB 1.414 38 residues pruned to eliminate duplicates Z: 35 27.824 1.975 0.613 0.646 0.941 0.735 CB 1.388 35 residues pruned to eliminate duplicates Z: 16 13.795 1.872 0.238 0.876 0.933 0.933 CB 1.197 16 residues pruned to eliminate duplicates Z: 17 21.721 1.882 0.624 0.881 0.938 0.812 CB 1.372 17 residues pruned to eliminate duplicates Z: 18 23.447 1.772 0.767 0.913 1.000 0.706 CB 1.285 18 residues pruned to eliminate duplicates Z: 18 24.039 1.831 0.616 0.916 0.941 0.824 CB 1.478 18 residues pruned to eliminate duplicates Z: 28 25.424 1.925 0.693 0.781 0.963 0.778 CB 1.218 18 residues pruned to eliminate duplicates Z: 16 17.528 1.889 0.340 0.922 1.000 1.000 CB 1.258 16 residues pruned to eliminate duplicates Z: 21 16.660 1.880 0.340 0.662 0.950 0.850 CB 1.339 14 residues pruned to eliminate duplicates Z: 20 19.599 1.804 0.477 0.850 0.947 0.789 CB 1.319 20 residues pruned to eliminate duplicates Z: 20 23.539 1.856 0.729 0.871 1.000 0.842 CB 1.227 20 residues pruned to eliminate duplicates Z: 18 12.522 1.760 0.143 0.842 1.000 0.882 CB 1.125 18 residues pruned to eliminate duplicates Z: 12 12.706 1.802 0.748 0.719 0.909 0.727 CB 1.097 11 residues pruned to eliminate duplicates Z: 36 15.837 1.618 0.678 0.437 0.857 0.371 CB 1.227 24 residues pruned to eliminate duplicates Z: 17 15.149 1.842 0.415 0.876 1.000 0.750 CB 1.056 17 residues pruned to eliminate duplicates Z: 10 4.407 1.788 0.409 0.264 0.556 0.556 CB 1.375 Z: 14 10.016 1.712 0.609 0.427 0.923 0.462 CB 1.178 14 residues pruned to eliminate duplicates Z: 10 8.793 1.990 -0.034 0.639 1.000 0.667 CB 1.338 10 residues pruned to eliminate duplicates Z: 17 24.895 1.870 0.618 0.919 1.000 0.875 CB 1.450 17 residues pruned to eliminate duplicates Z: 20 25.157 1.914 0.634 0.874 0.947 0.632 CB 1.418 20 residues pruned to eliminate duplicates Z: 19 18.916 1.741 0.859 0.803 1.000 0.667 CB 1.058 Z: 15 17.146 1.809 0.452 0.910 1.000 1.000 CB 1.238 15 residues pruned to eliminate duplicates Z: 13 16.562 1.775 0.563 0.830 1.000 0.667 CB 1.296 13 residues pruned to eliminate duplicates Z: 8 4.483 1.705 0.744 0.862 0.857 0.714 CB 0.488 Z: 19 21.640 1.820 0.744 0.888 0.944 0.722 CB 1.226 19 residues pruned to eliminate duplicates Z: 30 20.959 1.887 0.667 0.696 0.897 0.655 CB 1.154 30 residues pruned to eliminate duplicates Z: 18 25.403 1.884 0.713 0.910 1.000 0.824 CB 1.354 17 residues pruned to eliminate duplicates Z: 18 23.147 1.876 0.475 0.918 1.000 0.882 CB 1.431 18 residues pruned to eliminate duplicates Z: 20 24.207 1.892 0.535 0.881 0.947 0.789 CB 1.462 20 residues pruned to eliminate duplicates Z: 11 13.098 1.877 0.178 0.870 1.000 0.900 CA 1.366 11 residues pruned to eliminate duplicates Z: 18 17.894 1.761 0.675 0.853 0.941 0.588 CB 1.155 18 residues pruned to eliminate duplicates Z: 9 4.652 1.671 0.155 0.571 0.875 0.375 CB 0.909 Z: 10 18.787 1.844 0.792 0.860 1.000 0.667 CB 1.393 Z: 18 28.241 1.877 0.698 0.914 1.000 0.824 CA 1.519 18 residues pruned to eliminate duplicates Z: 17 10.389 1.961 0.440 0.404 0.812 0.500 CB 1.254 12 residues pruned to eliminate duplicates Z: 24 25.311 1.950 0.646 0.792 0.913 0.696 CB 1.394 24 residues pruned to eliminate duplicates Z: 18 20.185 1.736 0.617 0.860 0.941 0.706 CB 1.363 18 residues pruned to eliminate duplicates Z: 21 28.757 1.863 0.839 0.874 1.000 0.900 CB 1.366 21 residues pruned to eliminate duplicates Z: 17 21.641 1.945 0.473 0.851 0.938 0.938 CB 1.491 17 residues pruned to eliminate duplicates Z: 19 14.788 1.684 0.814 0.836 0.833 0.611 CB 1.025 18 residues pruned to eliminate duplicates Z: 23 20.357 1.877 0.553 0.702 1.000 0.773 CB 1.238 21 residues pruned to eliminate duplicates Z: 6 3.516 1.595 0.524 0.296 0.600 0.400 CA 1.353 Z: 15 12.088 1.993 0.454 0.485 0.857 0.714 CB 1.320 15 residues pruned to eliminate duplicates Z: 44 23.787 1.845 0.579 0.602 0.907 0.651 CB 1.246 46 residues pruned to eliminate duplicates Z: 15 9.352 1.864 0.463 0.526 0.929 0.714 CB 0.962 17 residues pruned to eliminate duplicates Z: 17 23.234 1.883 0.657 0.903 0.938 0.812 CB 1.415 17 residues pruned to eliminate duplicates Z: 23 20.179 1.886 0.721 0.674 0.864 0.682 CB 1.308 39 residues pruned to eliminate duplicates Z: 12 9.555 1.756 0.529 0.524 0.909 0.545 CB 1.153 Z: 18 9.174 1.623 0.525 0.549 0.706 0.294 CB 1.214 12 residues pruned to eliminate duplicates Z: 16 20.901 1.905 0.476 0.922 1.000 0.867 CB 1.350 16 residues pruned to eliminate duplicates Z: 26 15.537 1.797 0.375 0.488 1.000 0.600 CB 1.272 13 residues pruned to eliminate duplicates Z: 8 10.654 1.656 0.681 0.872 1.000 0.857 CB 1.054 8 residues pruned to eliminate duplicates Z: 11 12.501 1.852 0.620 0.556 0.900 0.700 CB 1.387 11 residues pruned to eliminate duplicates Z: 11 15.657 1.871 0.784 0.854 0.900 0.800 CB 1.218 11 residues pruned to eliminate duplicates Z: 20 28.101 1.918 0.951 0.914 1.000 0.789 CB 1.219 20 residues pruned to eliminate duplicates Z: 8 9.000 1.777 0.598 0.455 1.000 0.714 CA 1.255 Z: 17 17.771 1.909 0.505 0.891 0.938 0.688 CB 1.186 17 residues pruned to eliminate duplicates Z: 30 21.127 1.827 0.665 0.674 0.897 0.621 CB 1.226 28 residues pruned to eliminate duplicates Z: 16 28.249 1.885 0.967 0.894 1.000 0.667 CB 1.412 17 residues pruned to eliminate duplicates Z: 18 24.811 1.830 0.737 0.878 1.000 0.824 CB 1.373 18 residues pruned to eliminate duplicates Z: 12 14.552 2.010 0.535 0.571 1.000 0.636 CB 1.328 12 residues pruned to eliminate duplicates Z: 21 14.237 1.851 0.400 0.662 0.800 0.700 CB 1.321 21 residues pruned to eliminate duplicates Z: 22 18.827 1.799 0.500 0.904 1.000 0.810 CB 1.085 22 residues pruned to eliminate duplicates Z: 15 16.987 1.913 0.509 0.879 1.000 0.857 CB 1.140 15 residues pruned to eliminate duplicates 6 1.150 1.687 -0.290 0.322 0.600 0.400 CB 0.870 ? 6 1.861 1.672 0.314 0.504 0.800 0.400 CB 0.471 ? Z: 16 16.003 1.840 0.439 0.868 1.000 0.800 CB 1.141 17 residues pruned to eliminate duplicates Z: 12 3.522 1.600 0.061 0.263 0.636 0.273 O 1.289 Z: 7 3.111 1.681 0.119 0.336 0.667 0.500 CB 1.212 Z: 13 19.870 1.749 0.840 0.865 1.000 0.750 CA 1.306 20 residues pruned to eliminate duplicates Z: 10 4.765 1.654 0.371 0.387 0.778 0.333 CB 1.016 6 residues pruned to eliminate duplicates Z: 19 14.295 1.703 0.694 0.860 0.944 0.611 CB 0.909 19 residues pruned to eliminate duplicates Z: 6 9.241 1.872 0.205 0.735 1.000 0.800 CB 1.483 6 residues pruned to eliminate duplicates Z: 15 20.990 1.847 0.639 0.881 1.000 0.929 CB 1.342 15 residues pruned to eliminate duplicates Z: 37 16.422 1.705 0.549 0.510 0.861 0.611 CB 1.192 30 residues pruned to eliminate duplicates Z: 14 13.146 1.649 0.741 0.530 0.923 0.538 CB 1.336 14 residues pruned to eliminate duplicates Z: 12 16.091 1.754 0.634 0.824 0.909 0.727 CB 1.406 12 residues pruned to eliminate duplicates Z: 6 5.750 1.744 0.610 0.608 1.000 0.800 CB 0.827 Z: 27 14.626 1.855 0.406 0.435 0.962 0.462 CB 1.224 22 residues pruned to eliminate duplicates Z: 7 2.704 1.327 0.026 0.618 1.000 0.833 CB 0.725 Z: 18 14.681 1.667 0.832 0.760 0.882 0.471 CB 1.049 18 residues pruned to eliminate duplicates Z: 17 24.985 1.884 0.533 0.940 1.000 0.938 CB 1.502 17 residues pruned to eliminate duplicates Z: 12 15.776 1.739 0.739 0.840 0.909 0.636 CA 1.291 12 residues pruned to eliminate duplicates Z: 20 22.177 1.888 0.550 0.847 0.947 0.737 CB 1.362 20 residues pruned to eliminate duplicates Z: 11 16.239 1.936 0.337 0.911 1.000 1.000 CB 1.406 11 residues pruned to eliminate duplicates Z: 9 9.502 1.633 0.770 0.664 1.000 0.625 N 0.999 9 residues pruned to eliminate duplicates Z: 11 11.888 1.784 0.600 0.577 1.000 0.900 CB 1.223 11 residues pruned to eliminate duplicates Z: 18 25.391 1.864 0.644 0.895 1.000 0.765 CA 1.441 18 residues pruned to eliminate duplicates Z: 8 2.454 1.489 0.092 0.301 0.714 0.429 CB 0.998 Z: 6 3.467 1.664 -0.089 0.478 0.800 0.800 CB 1.307 Z: 7 3.695 1.562 0.135 0.591 0.833 0.500 CB 0.936 Z: 12 6.652 1.655 0.309 0.819 1.000 0.818 CB 0.702 Z: 17 19.445 1.859 0.454 0.937 1.000 0.875 CB 1.252 17 residues pruned to eliminate duplicates Z: 16 12.844 1.921 0.517 0.514 0.867 0.667 CB 1.295 16 residues pruned to eliminate duplicates Z: 18 12.457 1.768 0.351 0.803 0.941 0.765 CB 1.031 18 residues pruned to eliminate duplicates Z: 19 25.029 1.935 0.485 0.867 1.000 0.889 CB 1.503 19 residues pruned to eliminate duplicates Z: 17 18.761 1.822 0.775 0.899 0.938 0.812 CB 1.106 18 residues pruned to eliminate duplicates Z: 12 8.574 1.701 0.455 0.733 0.818 0.727 CB 1.035 12 residues pruned to eliminate duplicates Z: 7 3.007 1.651 1.024 0.883 1.000 0.833 CB 0.266 Z: 13 3.602 1.727 0.149 0.432 0.917 0.500 CB 0.613 10 residues pruned to eliminate duplicates Z: 6 5.654 1.744 0.714 0.766 1.000 0.800 CB 0.668 Z: 19 22.607 1.920 0.557 0.862 1.000 0.556 CB 1.308 19 residues pruned to eliminate duplicates Z: 19 10.400 1.849 0.456 0.463 0.889 0.778 CB 1.064 19 residues pruned to eliminate duplicates Z: 7 5.851 1.826 0.448 0.400 0.667 0.667 CB 1.506 9 residues pruned to eliminate duplicates Z: 21 18.608 1.875 0.562 0.564 1.000 0.800 CB 1.335 21 residues pruned to eliminate duplicates Z: 8 10.265 1.787 0.514 0.846 1.000 0.857 CB 1.065 8 residues pruned to eliminate duplicates Z: 19 12.675 1.711 0.471 0.774 0.944 0.778 CB 0.986 19 residues pruned to eliminate duplicates Z: 6 8.868 1.785 0.513 0.655 1.000 0.600 CB 1.271 Z: 16 12.819 1.850 0.263 0.881 1.000 0.867 CB 1.026 16 residues pruned to eliminate duplicates Z: 12 11.017 1.763 0.247 0.868 1.000 0.818 CB 1.104 12 residues pruned to eliminate duplicates Z: 15 12.035 1.771 0.485 0.709 0.857 0.571 CB 1.180 15 residues pruned to eliminate duplicates Z: 18 21.524 1.702 0.986 0.891 1.000 0.647 CB 1.110 18 residues pruned to eliminate duplicates Z: 21 17.488 1.920 0.368 0.581 1.000 0.800 CB 1.377 21 residues pruned to eliminate duplicates Z: 6 2.751 1.759 0.647 0.698 0.800 0.600 CB 0.443 Z: 16 11.254 1.849 0.107 0.829 0.933 0.867 CB 1.144 15 residues pruned to eliminate duplicates Z: 18 15.737 1.853 0.840 0.841 0.882 0.412 CB 0.947 18 residues pruned to eliminate duplicates Z: 16 14.580 1.687 0.420 0.900 1.000 0.867 CB 1.123 16 residues pruned to eliminate duplicates Z: 17 19.111 1.914 0.671 0.892 1.000 0.875 CB 1.073 17 residues pruned to eliminate duplicates Z: 16 22.221 1.952 0.781 0.867 1.000 0.867 CB 1.207 16 residues pruned to eliminate duplicates 6 1.866 1.264 0.679 0.346 0.800 0.400 O 0.581 ? Z: 8 10.850 1.783 0.607 0.552 1.000 0.714 CB 1.362 8 residues pruned to eliminate duplicates Z: 9 2.381 1.508 -0.032 0.399 0.750 0.125 N 0.856 Z: 21 12.369 1.932 0.405 0.428 0.950 0.600 CB 1.155 23 residues pruned to eliminate duplicates Z: 11 13.383 1.866 0.694 0.854 0.900 0.900 CB 1.098 11 residues pruned to eliminate duplicates Z: 11 6.931 1.847 0.271 0.539 0.900 0.600 CB 0.999 9 residues pruned to eliminate duplicates Z: 23 19.009 1.839 0.639 0.670 0.955 0.727 CB 1.204 23 residues pruned to eliminate duplicates Z: 17 25.273 1.898 0.764 0.909 1.000 0.875 CB 1.340 17 residues pruned to eliminate duplicates Z: 16 15.587 1.723 0.713 0.826 0.867 0.733 CB 1.187 16 residues pruned to eliminate duplicates Z: 47 23.941 1.902 0.549 0.630 0.935 0.696 CB 1.134 47 residues pruned to eliminate duplicates Z: 44 25.048 1.911 0.397 0.582 0.907 0.721 CB 1.458 44 residues pruned to eliminate duplicates Z: 9 4.011 1.337 0.853 0.227 0.750 0.375 N 1.049 Z: 7 5.496 1.480 0.629 0.612 1.000 0.667 CB 0.837 Z: 34 24.326 2.000 0.695 0.594 0.879 0.606 CB 1.299 34 residues pruned to eliminate duplicates Z: 11 9.644 1.817 0.451 0.838 0.900 0.400 CB 0.960 11 residues pruned to eliminate duplicates Z: 35 24.215 1.805 0.738 0.625 0.853 0.676 CB 1.380 35 residues pruned to eliminate duplicates Z: 17 22.671 1.889 0.630 0.917 1.000 0.938 CB 1.300 17 residues pruned to eliminate duplicates Z: 14 7.236 1.733 0.475 0.570 0.615 0.462 CB 1.192 14 residues pruned to eliminate duplicates Z: 14 12.061 1.640 0.790 0.780 0.846 0.615 CB 1.052 14 residues pruned to eliminate duplicates Z: 9 6.091 1.634 0.390 0.780 0.875 0.625 CB 0.847 Z: 17 9.354 1.612 0.497 0.557 0.812 0.500 CB 1.128 32 residues pruned to eliminate duplicates Z: 29 19.731 1.838 0.683 0.591 0.857 0.714 CB 1.289 24 residues pruned to eliminate duplicates Z: 8 4.663 1.682 0.138 0.402 1.000 0.429 CB 1.021 6 residues pruned to eliminate duplicates Z: 13 10.654 1.692 0.428 0.863 0.917 0.750 CB 1.019 13 residues pruned to eliminate duplicates Z: 10 4.511 1.639 0.358 0.717 0.778 0.667 CB 0.713 9 residues pruned to eliminate duplicates Z: 7 2.470 1.414 0.094 0.517 0.833 0.333 CB 0.769 7 residues pruned to eliminate duplicates Z: 8 6.402 1.719 0.544 0.724 0.857 0.857 CB 0.869 6 residues pruned to eliminate duplicates Z: 6 3.525 1.245 0.285 0.746 1.000 0.800 CB 0.791 Z: 7 3.376 1.551 0.557 0.365 0.667 0.333 CB 0.989 7 residues pruned to eliminate duplicates Z: 24 17.156 1.836 0.425 0.647 0.957 0.696 CB 1.246 24 residues pruned to eliminate duplicates Z: 6 3.552 1.549 0.353 0.384 0.800 0.400 CB 1.071 Z: 18 23.272 1.895 0.630 0.922 1.000 0.882 CB 1.285 18 residues pruned to eliminate duplicates Z: 6 4.464 1.852 -0.010 0.384 1.000 0.600 CB 1.232 Z: 10 7.220 1.786 0.450 0.896 1.000 1.000 CB 0.665 10 residues pruned to eliminate duplicates Z: 12 4.921 1.509 0.321 0.489 0.818 0.455 CB 0.919 Z: 22 14.791 1.847 0.410 0.527 0.905 0.571 CB 1.334 22 residues pruned to eliminate duplicates Z: 8 4.196 1.677 0.078 0.272 0.857 0.429 CB 1.325 8 residues pruned to eliminate duplicates Z: 17 17.325 1.800 0.607 0.838 0.938 0.625 CB 1.193 17 residues pruned to eliminate duplicates Z: 18 21.361 1.795 0.681 0.932 1.000 0.824 CB 1.199 18 residues pruned to eliminate duplicates Z: 9 4.979 1.819 -0.053 0.533 1.000 0.500 CB 0.990 6 residues pruned to eliminate duplicates Z: 18 18.737 1.759 0.828 0.834 0.941 0.471 CB 1.126 18 residues pruned to eliminate duplicates Z: 7 2.493 1.690 0.111 0.855 1.000 0.833 CB 0.400 Z: 17 12.055 1.867 0.241 0.558 1.000 0.688 CB 1.230 17 residues pruned to eliminate duplicates Z: 27 13.152 1.769 0.383 0.470 0.846 0.615 CB 1.285 27 residues pruned to eliminate duplicates Z: 16 12.919 1.699 0.718 0.493 0.867 0.400 N 1.329 16 residues pruned to eliminate duplicates 8 1.710 1.745 0.684 0.910 1.000 1.000 CB 0.156 ? Z: 48 25.359 1.898 0.615 0.660 0.915 0.660 CB 1.137 47 residues pruned to eliminate duplicates Z: 23 22.960 1.930 0.835 0.681 0.955 0.773 CB 1.226 35 residues pruned to eliminate duplicates Z: 8 8.698 1.544 0.659 0.733 0.857 0.571 CB 1.214 8 residues pruned to eliminate duplicates Z: 8 3.688 1.757 0.427 0.359 0.714 0.429 CB 0.907 8 residues pruned to eliminate duplicates Z: 11 8.677 1.659 0.690 0.420 1.000 0.400 CA 1.064 11 residues pruned to eliminate duplicates Z: 21 18.268 1.788 0.720 0.779 0.950 0.750 CB 1.093 21 residues pruned to eliminate duplicates Z: 16 14.221 1.925 0.209 0.807 1.000 0.667 CB 1.207 28 residues pruned to eliminate duplicates Z: 17 12.664 1.758 0.743 0.622 0.875 0.812 CB 1.052 17 residues pruned to eliminate duplicates 6 1.263 1.482 0.755 0.845 1.000 1.000 CB 0.161 ? Z: 9 8.721 1.629 0.645 0.569 0.875 0.625 CA 1.231 9 residues pruned to eliminate duplicates Z: 8 7.814 1.510 0.465 0.684 1.000 0.714 CA 1.128 8 residues pruned to eliminate duplicates Z: 6 2.356 1.204 0.219 0.556 0.800 0.600 C 0.850 Z: 10 3.626 1.403 0.449 0.275 0.667 0.667 N 1.151 Z: 11 3.771 1.415 0.353 0.441 0.700 0.400 CB 0.946 Using tripeptides from previous cycle as seeds Z: 10 8.158 1.638 0.356 0.592 1.000 0.667 CB 1.122 10 residues pruned to eliminate duplicates Z: 8 13.121 1.885 0.666 0.633 1.000 0.714 CB 1.394 8 residues pruned to eliminate duplicates Z: 8 9.530 1.626 0.690 0.617 1.000 0.714 N 1.173 8 residues pruned to eliminate duplicates Z: 12 11.520 1.672 0.838 0.620 0.818 0.545 CB 1.233 12 residues pruned to eliminate duplicates Z: 9 11.855 1.753 0.786 0.789 1.000 0.500 CB 1.038 8 residues pruned to eliminate duplicates Z: 8 7.390 1.539 0.715 0.717 0.857 0.571 CB 1.014 8 residues pruned to eliminate duplicates Z: 13 9.802 1.605 0.827 0.611 0.833 0.583 CB 1.042 13 residues pruned to eliminate duplicates Z: 11 12.634 1.708 1.000 0.646 0.900 0.400 CB 1.135 11 residues pruned to eliminate duplicates Z: 13 13.671 1.720 0.907 0.638 0.917 0.583 CB 1.153 13 residues pruned to eliminate duplicates Z: 21 20.031 1.713 0.848 0.769 0.950 0.700 CB 1.174 21 residues pruned to eliminate duplicates Z: 21 21.289 1.709 0.859 0.777 1.000 0.600 CB 1.174 21 residues pruned to eliminate duplicates Z: 22 17.960 1.698 0.839 0.727 0.905 0.619 CB 1.131 22 residues pruned to eliminate duplicates Z: 20 19.677 1.767 0.775 0.815 0.895 0.737 CB 1.223 20 residues pruned to eliminate duplicates Z: 21 19.028 1.730 0.906 0.803 0.950 0.500 CB 1.043 21 residues pruned to eliminate duplicates Z: 20 21.549 1.778 0.768 0.843 1.000 0.737 CB 1.171 20 residues pruned to eliminate duplicates Z: 20 21.835 1.784 0.827 0.813 1.000 0.789 CB 1.170 21 residues pruned to eliminate duplicates Z: 19 20.173 1.726 0.791 0.817 1.000 0.667 CB 1.168 19 residues pruned to eliminate duplicates Z: 21 18.355 1.698 0.814 0.723 0.900 0.550 CB 1.211 21 residues pruned to eliminate duplicates Z: 20 19.398 1.797 0.801 0.835 1.000 0.789 CB 1.030 20 residues pruned to eliminate duplicates Z: 8 11.957 2.000 0.842 0.764 0.857 0.857 CB 1.132 8 residues pruned to eliminate duplicates Z: 10 10.327 1.966 0.822 0.694 0.778 0.667 CB 1.035 10 residues pruned to eliminate duplicates Z: 71 31.791 1.884 0.605 0.604 0.929 0.671 CB 1.225 73 residues pruned to eliminate duplicates Z: 11 20.886 1.891 0.749 0.895 1.000 0.800 CB 1.432 11 residues pruned to eliminate duplicates Z: 26 20.711 1.865 0.805 0.624 0.880 0.720 CB 1.245 23 residues pruned to eliminate duplicates Z: 11 16.627 1.868 0.636 0.851 1.000 0.900 CB 1.274 11 residues pruned to eliminate duplicates Z: 29 18.832 1.847 0.631 0.629 0.821 0.607 CB 1.273 29 residues pruned to eliminate duplicates Z: 26 17.067 1.881 0.554 0.620 0.880 0.600 CB 1.185 26 residues pruned to eliminate duplicates Z: 30 20.326 1.865 0.595 0.610 0.931 0.793 CB 1.227 25 residues pruned to eliminate duplicates Z: 10 6.897 1.585 0.521 0.574 0.778 0.444 O 1.141 10 residues pruned to eliminate duplicates Z: 28 18.425 1.884 0.578 0.596 0.852 0.593 CB 1.277 28 residues pruned to eliminate duplicates Z: 17 12.933 1.720 0.423 0.542 0.938 0.688 CB 1.352 17 residues pruned to eliminate duplicates Z: 17 10.811 1.678 0.343 0.484 0.875 0.375 N 1.393 17 residues pruned to eliminate duplicates Z: 29 20.612 1.865 0.685 0.621 0.893 0.643 CB 1.238 31 residues pruned to eliminate duplicates Z: 6 6.081 1.765 0.142 0.641 1.000 1.000 N 1.182 7 residues pruned to eliminate duplicates Z: 6 4.494 1.481 0.645 0.412 0.800 0.400 N 1.131 6 residues pruned to eliminate duplicates Z: 22 13.006 1.651 0.664 0.425 0.905 0.381 CB 1.235 20 residues pruned to eliminate duplicates Z: 6 3.192 1.257 1.052 0.304 0.800 0.800 N 0.860 Z: 8 4.716 1.350 0.989 0.433 0.857 0.714 N 0.830 12 residues pruned to eliminate duplicates Z: 7 5.799 1.544 1.102 0.363 0.833 0.667 N 1.014 7 residues pruned to eliminate duplicates Z: 14 12.913 1.804 1.031 0.450 0.846 0.385 CB 1.216 14 residues pruned to eliminate duplicates Z: 29 12.524 1.774 0.221 0.481 0.893 0.643 CB 1.248 20 residues pruned to eliminate duplicates Z: 13 11.324 1.895 0.211 0.706 1.000 0.583 CB 1.181 13 residues pruned to eliminate duplicates Z: 18 13.380 1.898 0.339 0.610 0.882 0.706 CB 1.303 18 residues pruned to eliminate duplicates Z: 16 9.670 1.973 0.039 0.749 0.867 0.800 CB 1.125 16 residues pruned to eliminate duplicates Z: 17 11.342 1.933 0.087 0.653 0.875 0.750 CB 1.339 17 residues pruned to eliminate duplicates Z: 15 14.885 1.992 0.244 0.754 1.000 0.786 CB 1.280 15 residues pruned to eliminate duplicates Z: 15 12.923 1.956 0.083 0.761 1.000 0.857 CB 1.293 15 residues pruned to eliminate duplicates Z: 17 10.620 1.903 0.271 0.626 0.875 0.688 CB 1.115 17 residues pruned to eliminate duplicates Z: 16 13.677 1.914 0.283 0.800 0.933 0.733 CB 1.186 16 residues pruned to eliminate duplicates Z: 19 10.488 1.918 0.249 0.563 0.889 0.778 CB 1.092 19 residues pruned to eliminate duplicates Z: 19 12.668 1.772 0.486 0.608 0.833 0.556 CB 1.228 19 residues pruned to eliminate duplicates Z: 32 15.363 1.777 0.564 0.622 0.774 0.484 CB 1.143 34 residues pruned to eliminate duplicates Z: 18 12.716 1.782 0.312 0.782 0.941 0.765 CB 1.093 18 residues pruned to eliminate duplicates Z: 25 14.870 1.862 0.530 0.580 0.750 0.542 CB 1.316 25 residues pruned to eliminate duplicates Z: 34 27.736 1.925 0.526 0.784 0.879 0.697 CB 1.456 33 residues pruned to eliminate duplicates Z: 18 11.367 1.762 0.482 0.692 0.765 0.647 CB 1.159 18 residues pruned to eliminate duplicates Z: 33 25.924 1.888 0.525 0.793 0.938 0.812 CB 1.313 33 residues pruned to eliminate duplicates Z: 34 17.979 1.817 0.532 0.587 0.818 0.515 CB 1.264 34 residues pruned to eliminate duplicates Z: 39 25.134 1.878 0.541 0.766 0.895 0.763 CB 1.243 38 residues pruned to eliminate duplicates Z: 18 22.571 1.840 0.565 0.930 0.941 0.824 CB 1.412 18 residues pruned to eliminate duplicates Z: 29 29.288 1.889 0.770 0.812 0.964 0.679 CB 1.308 29 residues pruned to eliminate duplicates Z: 33 26.616 1.878 0.614 0.752 0.938 0.719 CB 1.322 33 residues pruned to eliminate duplicates Z: 18 20.473 1.797 0.675 0.765 0.941 0.824 N 1.385 18 residues pruned to eliminate duplicates Z: 41 23.566 1.772 0.664 0.626 0.900 0.675 CB 1.247 41 residues pruned to eliminate duplicates Z: 21 25.597 1.811 0.747 0.790 1.000 0.700 CB 1.403 21 residues pruned to eliminate duplicates Z: 23 18.828 1.771 0.621 0.720 0.909 0.727 CB 1.260 23 residues pruned to eliminate duplicates Z: 20 28.559 1.853 0.799 0.800 1.000 0.737 CB 1.512 20 residues pruned to eliminate duplicates Z: 18 25.498 1.881 0.688 0.927 0.941 0.882 CB 1.450 18 residues pruned to eliminate duplicates Z: 21 31.547 1.816 0.979 0.788 1.000 0.850 CB 1.524 21 residues pruned to eliminate duplicates Z: 18 28.838 1.873 0.893 0.922 0.941 0.882 CB 1.474 18 residues pruned to eliminate duplicates Z: 8 10.958 1.838 0.377 0.804 1.000 0.571 CB 1.255 8 residues pruned to eliminate duplicates Z: 18 15.404 1.771 0.562 0.638 0.882 0.529 CB 1.345 18 residues pruned to eliminate duplicates Z: 8 9.669 1.767 0.536 0.785 0.857 0.571 CB 1.222 8 residues pruned to eliminate duplicates Z: 9 12.804 1.778 0.916 0.850 1.000 0.875 CB 0.985 9 residues pruned to eliminate duplicates Z: 9 8.142 1.843 0.494 0.473 1.000 0.625 CB 1.075 Z: 6 2.298 1.598 0.409 0.227 0.800 0.600 CA 0.785 6 residues pruned to eliminate duplicates Z: 21 10.889 1.909 0.300 0.417 0.950 0.500 CB 1.127 30 residues pruned to eliminate duplicates Z: 21 10.977 1.839 0.507 0.387 0.850 0.550 CB 1.174 21 residues pruned to eliminate duplicates Z: 16 7.728 1.965 0.213 0.385 0.867 0.733 CB 1.091 16 residues pruned to eliminate duplicates Z: 17 9.851 1.927 0.368 0.440 0.875 0.625 CB 1.136 17 residues pruned to eliminate duplicates Z: 20 7.402 1.860 0.311 0.249 0.789 0.368 CB 1.178 20 residues pruned to eliminate duplicates Z: 21 10.758 1.912 0.418 0.448 0.900 0.550 CB 1.040 21 residues pruned to eliminate duplicates Z: 25 6.776 1.681 0.415 0.272 0.750 0.292 CB 1.005 25 residues pruned to eliminate duplicates Z: 30 15.436 1.746 0.585 0.469 0.931 0.517 CB 1.148 30 residues pruned to eliminate duplicates Z: 33 14.341 1.800 0.533 0.486 0.844 0.406 CB 1.105 33 residues pruned to eliminate duplicates Z: 67 24.044 1.889 0.394 0.533 0.924 0.636 CB 1.178 91 residues pruned to eliminate duplicates Z: 26 13.516 1.753 0.517 0.585 0.880 0.480 CB 1.065 26 residues pruned to eliminate duplicates Z: 16 21.015 1.884 0.543 0.898 1.000 0.733 CB 1.336 16 residues pruned to eliminate duplicates Z: 33 20.514 1.864 0.592 0.681 0.906 0.625 CB 1.141 33 residues pruned to eliminate duplicates Z: 31 18.182 1.851 0.637 0.644 0.867 0.533 CB 1.105 31 residues pruned to eliminate duplicates Z: 26 23.922 1.918 0.743 0.777 0.960 0.720 CB 1.168 26 residues pruned to eliminate duplicates Z: 27 22.454 1.907 0.802 0.746 0.923 0.692 CB 1.114 27 residues pruned to eliminate duplicates Z: 20 20.843 1.883 0.829 0.793 0.895 0.684 CB 1.200 20 residues pruned to eliminate duplicates Z: 37 20.837 1.905 0.523 0.617 0.889 0.528 CB 1.206 37 residues pruned to eliminate duplicates Z: 46 24.263 1.931 0.543 0.579 0.956 0.489 CB 1.178 46 residues pruned to eliminate duplicates Z: 37 22.554 1.875 0.604 0.628 0.972 0.639 CB 1.140 37 residues pruned to eliminate duplicates Z: 48 21.289 1.913 0.596 0.572 0.872 0.617 CB 1.088 48 residues pruned to eliminate duplicates Z: 41 18.916 1.855 0.722 0.560 0.825 0.700 CB 1.071 41 residues pruned to eliminate duplicates Z: 45 26.576 1.918 0.657 0.640 0.955 0.659 CB 1.159 45 residues pruned to eliminate duplicates Z: 31 21.932 1.852 0.789 0.678 0.933 0.533 CB 1.099 31 residues pruned to eliminate duplicates Z: 49 21.332 1.913 0.568 0.588 0.875 0.688 CB 1.078 49 residues pruned to eliminate duplicates Z: 51 25.999 1.904 0.700 0.616 0.920 0.680 CB 1.107 51 residues pruned to eliminate duplicates Z: 49 23.062 1.920 0.522 0.578 0.917 0.562 CB 1.153 49 residues pruned to eliminate duplicates Z: 48 24.474 1.904 0.579 0.613 0.936 0.638 CB 1.140 48 residues pruned to eliminate duplicates Z: 46 24.150 1.943 0.501 0.634 0.933 0.733 CB 1.167 46 residues pruned to eliminate duplicates Z: 45 18.129 1.878 0.513 0.512 0.909 0.545 CB 1.046 45 residues pruned to eliminate duplicates Z: 54 27.039 1.869 0.588 0.608 0.943 0.585 CB 1.197 54 residues pruned to eliminate duplicates Z: 48 24.962 1.913 0.641 0.610 0.936 0.660 CB 1.117 48 residues pruned to eliminate duplicates Z: 15 7.790 1.857 0.489 0.296 0.857 0.429 CB 1.103 15 residues pruned to eliminate duplicates Z: 15 6.776 1.789 0.366 0.336 0.929 0.429 CB 0.954 15 residues pruned to eliminate duplicates Z: 55 24.806 1.841 0.501 0.548 0.963 0.537 CB 1.211 55 residues pruned to eliminate duplicates Z: 32 20.569 1.891 0.643 0.652 0.903 0.613 CB 1.142 32 residues pruned to eliminate duplicates Z: 18 10.579 1.850 0.538 0.404 0.882 0.588 CB 1.131 18 residues pruned to eliminate duplicates Z: 53 21.367 1.865 0.496 0.567 0.885 0.558 CB 1.126 53 residues pruned to eliminate duplicates Z: 53 21.733 1.879 0.559 0.569 0.904 0.558 CB 1.065 53 residues pruned to eliminate duplicates Z: 19 9.456 1.789 0.594 0.349 0.833 0.389 CB 1.104 19 residues pruned to eliminate duplicates Z: 58 28.672 1.859 0.512 0.623 0.965 0.649 CB 1.247 58 residues pruned to eliminate duplicates Z: 58 28.120 1.872 0.534 0.618 0.947 0.614 CB 1.224 58 residues pruned to eliminate duplicates Z: 58 26.447 1.867 0.485 0.629 0.965 0.579 CB 1.160 58 residues pruned to eliminate duplicates Z: 28 16.616 1.828 0.471 0.532 0.926 0.667 CB 1.245 Z: 16 18.200 1.795 0.467 0.756 1.000 0.800 CB 1.421 16 residues pruned to eliminate duplicates Z: 25 13.507 1.879 0.199 0.457 0.917 0.542 CB 1.395 25 residues pruned to eliminate duplicates Z: 74 28.130 1.877 0.525 0.565 0.932 0.521 CB 1.159 102 residues pruned to eliminate duplicates Z: 27 17.796 1.839 0.534 0.490 0.923 0.615 CB 1.354 Z: 13 19.861 1.809 0.747 0.853 1.000 0.667 CA 1.340 13 residues pruned to eliminate duplicates Z: 29 14.605 1.792 0.409 0.455 0.929 0.607 CB 1.233 29 residues pruned to eliminate duplicates Z: 67 26.307 1.877 0.532 0.553 0.924 0.621 CB 1.157 94 residues pruned to eliminate duplicates Z: 20 18.996 1.933 0.465 0.563 1.000 0.684 CB 1.448 Z: 12 17.124 1.895 0.573 0.804 1.000 0.636 CA 1.329 14 residues pruned to eliminate duplicates Z: 12 15.104 1.883 0.271 0.864 1.000 0.909 CA 1.395 12 residues pruned to eliminate duplicates Z: 62 25.976 1.879 0.551 0.536 0.934 0.541 CB 1.179 80 residues pruned to eliminate duplicates Z: 75 29.371 1.894 0.536 0.569 0.932 0.595 CB 1.177 75 residues pruned to eliminate duplicates Z: 23 15.782 1.839 0.459 0.536 1.000 0.727 CB 1.211 Z: 8 4.633 1.307 0.903 0.497 0.857 0.571 N 0.824 8 residues pruned to eliminate duplicates Z: 21 16.092 1.881 0.375 0.543 0.950 0.550 CB 1.404 22 residues pruned to eliminate duplicates Z: 6 2.403 1.150 1.061 0.215 1.000 0.600 N 0.635 4 residues pruned to eliminate duplicates Z: 21 22.538 1.970 0.532 0.773 1.000 0.700 CB 1.312 21 residues pruned to eliminate duplicates Z: 54 31.572 1.939 0.527 0.667 0.868 0.679 CB 1.445 54 residues pruned to eliminate duplicates Z: 78 34.739 1.919 0.438 0.655 0.909 0.688 CB 1.366 78 residues pruned to eliminate duplicates Z: 42 21.494 1.906 0.533 0.546 0.829 0.537 CB 1.324 43 residues pruned to eliminate duplicates Z: 19 27.896 1.943 0.757 0.888 1.000 0.889 CB 1.387 19 residues pruned to eliminate duplicates Z: 55 33.328 1.937 0.582 0.635 0.907 0.593 CB 1.437 56 residues pruned to eliminate duplicates Z: 24 24.320 1.773 0.839 0.817 1.000 0.609 CB 1.181 24 residues pruned to eliminate duplicates Z: 51 31.317 1.975 0.486 0.650 0.960 0.700 CB 1.367 51 residues pruned to eliminate duplicates Z: 51 35.448 1.956 0.534 0.710 0.960 0.700 CB 1.438 51 residues pruned to eliminate duplicates Z: 38 25.746 1.992 0.528 0.598 0.919 0.541 CB 1.378 38 residues pruned to eliminate duplicates Z: 37 25.560 1.983 0.695 0.583 0.806 0.583 CB 1.453 37 residues pruned to eliminate duplicates Z: 52 37.283 1.968 0.564 0.662 0.980 0.765 CB 1.488 52 residues pruned to eliminate duplicates Z: 61 33.918 1.911 0.669 0.581 0.917 0.667 CB 1.385 61 residues pruned to eliminate duplicates Z: 46 21.861 1.851 0.587 0.497 0.844 0.444 CB 1.318 46 residues pruned to eliminate duplicates Z: 76 37.958 1.921 0.556 0.626 0.933 0.613 CB 1.396 76 residues pruned to eliminate duplicates Z: 54 35.297 1.960 0.520 0.651 0.925 0.698 CB 1.530 54 residues pruned to eliminate duplicates Z: 53 35.075 1.960 0.598 0.678 0.923 0.635 CB 1.428 53 residues pruned to eliminate duplicates Z: 53 35.615 1.976 0.584 0.646 0.942 0.635 CB 1.462 53 residues pruned to eliminate duplicates Z: 45 28.579 1.913 0.675 0.566 0.886 0.523 CB 1.423 45 residues pruned to eliminate duplicates Z: 53 40.798 1.978 0.767 0.668 0.942 0.654 CB 1.471 53 residues pruned to eliminate duplicates Z: 6 3.562 1.655 0.536 0.123 0.800 0.400 O 1.258 6 residues pruned to eliminate duplicates Z: 38 24.945 1.984 0.686 0.586 0.838 0.514 CB 1.348 38 residues pruned to eliminate duplicates Z: 52 35.129 1.965 0.561 0.664 0.961 0.647 CB 1.435 52 residues pruned to eliminate duplicates Z: 54 31.999 1.916 0.546 0.655 0.906 0.642 CB 1.418 54 residues pruned to eliminate duplicates Z: 79 36.967 1.915 0.592 0.643 0.897 0.731 CB 1.339 79 residues pruned to eliminate duplicates Z: 37 28.664 1.986 0.715 0.594 0.917 0.611 CB 1.398 37 residues pruned to eliminate duplicates Z: 38 28.023 1.969 0.534 0.629 0.919 0.649 CB 1.470 38 residues pruned to eliminate duplicates Z: 16 7.765 1.859 0.421 0.309 0.800 0.267 CB 1.173 16 residues pruned to eliminate duplicates Z: 17 10.310 1.839 0.589 0.369 0.750 0.375 CB 1.353 17 residues pruned to eliminate duplicates Z: 52 30.203 1.951 0.532 0.636 0.863 0.667 CB 1.444 52 residues pruned to eliminate duplicates Z: 32 21.946 1.840 0.528 0.566 0.871 0.613 CB 1.510 32 residues pruned to eliminate duplicates Z: 70 34.206 1.910 0.590 0.636 0.928 0.667 CB 1.286 70 residues pruned to eliminate duplicates Z: 20 19.865 1.899 0.697 0.753 0.895 0.789 CB 1.261 20 residues pruned to eliminate duplicates Z: 28 24.319 1.961 0.654 0.556 0.889 0.593 CB 1.538 28 residues pruned to eliminate duplicates Z: 58 32.972 1.896 0.725 0.659 0.842 0.614 CB 1.367 58 residues pruned to eliminate duplicates Z: 21 18.429 1.879 0.476 0.730 0.950 0.800 CB 1.272 21 residues pruned to eliminate duplicates Z: 24 17.430 1.786 0.565 0.616 0.913 0.696 CB 1.277 24 residues pruned to eliminate duplicates Z: 18 27.069 1.961 0.658 0.856 1.000 0.647 CB 1.489 18 residues pruned to eliminate duplicates Z: 74 40.191 1.925 0.581 0.677 0.932 0.658 CB 1.410 81 residues pruned to eliminate duplicates Z: 18 24.949 1.908 0.684 0.886 0.941 0.824 CB 1.444 18 residues pruned to eliminate duplicates Z: 17 20.314 1.898 0.636 0.739 0.938 0.812 CB 1.408 17 residues pruned to eliminate duplicates Z: 22 22.874 1.886 0.584 0.737 0.952 0.857 CB 1.418 22 residues pruned to eliminate duplicates Z: 77 41.755 1.918 0.705 0.663 0.895 0.684 CB 1.407 77 residues pruned to eliminate duplicates Z: 20 20.297 1.857 0.545 0.817 0.947 0.789 CB 1.301 20 residues pruned to eliminate duplicates Z: 32 23.470 1.833 0.732 0.666 0.935 0.677 CB 1.217 32 residues pruned to eliminate duplicates Z: 22 22.202 1.813 0.667 0.730 1.000 0.667 CB 1.303 22 residues pruned to eliminate duplicates Z: 52 34.542 1.960 0.665 0.668 0.922 0.686 CB 1.377 54 residues pruned to eliminate duplicates Z: 19 23.178 1.914 0.713 0.826 1.000 0.889 CB 1.257 19 residues pruned to eliminate duplicates Z: 80 38.347 1.911 0.656 0.651 0.924 0.696 CB 1.282 80 residues pruned to eliminate duplicates Z: 74 37.798 1.931 0.668 0.660 0.904 0.726 CB 1.309 74 residues pruned to eliminate duplicates Z: 31 24.978 1.834 0.696 0.692 0.933 0.733 CB 1.318 31 residues pruned to eliminate duplicates Z: 17 14.849 1.808 0.693 0.615 0.938 0.750 CB 1.160 17 residues pruned to eliminate duplicates Z: 15 12.309 1.719 0.710 0.562 0.929 0.714 CB 1.135 15 residues pruned to eliminate duplicates Z: 43 28.841 1.859 0.624 0.715 0.952 0.833 CB 1.274 38 residues pruned to eliminate duplicates Z: 13 13.885 1.742 0.728 0.672 0.917 0.750 CB 1.240 13 residues pruned to eliminate duplicates Z: 24 18.604 1.852 0.520 0.672 0.957 0.826 CB 1.229 24 residues pruned to eliminate duplicates Z: 23 20.646 1.868 0.590 0.702 1.000 0.636 CB 1.233 24 residues pruned to eliminate duplicates Z: 11 10.641 1.839 0.439 0.845 0.900 0.600 CB 1.050 11 residues pruned to eliminate duplicates Z: 20 19.132 1.879 0.683 0.647 0.895 0.579 CB 1.352 20 residues pruned to eliminate duplicates Z: 25 20.099 1.780 0.832 0.642 0.917 0.708 CB 1.202 22 residues pruned to eliminate duplicates Z: 13 12.710 1.711 0.703 0.843 0.833 0.417 CB 1.125 13 residues pruned to eliminate duplicates Z: 20 21.165 1.884 0.754 0.713 0.947 0.737 CB 1.278 20 residues pruned to eliminate duplicates Z: 12 8.213 1.758 0.507 0.590 0.818 0.545 CB 1.048 12 residues pruned to eliminate duplicates Z: 11 9.654 1.746 0.660 0.540 1.000 0.400 CB 1.012 11 residues pruned to eliminate duplicates Z: 25 16.926 1.822 0.629 0.605 0.917 0.667 CB 1.149 25 residues pruned to eliminate duplicates Z: 22 17.544 1.868 0.784 0.690 0.857 0.762 CB 1.126 22 residues pruned to eliminate duplicates Z: 20 20.959 1.915 0.743 0.674 0.947 0.789 CB 1.296 20 residues pruned to eliminate duplicates 7 0.843 1.548 0.127 0.083 0.333 0.167 N 1.015 ? Z: 31 18.885 1.792 0.570 0.558 0.900 0.533 CB 1.287 28 residues pruned to eliminate duplicates Z: 6 2.004 1.218 0.566 0.258 0.800 0.600 N 0.775 6 residues pruned to eliminate duplicates Z: 35 19.942 1.774 0.661 0.566 0.912 0.529 CB 1.194 36 residues pruned to eliminate duplicates Z: 9 3.403 1.245 0.670 0.534 1.000 0.625 N 0.560 9 residues pruned to eliminate duplicates Z: 45 25.828 1.820 0.673 0.623 0.909 0.705 CB 1.253 45 residues pruned to eliminate duplicates Z: 33 22.726 1.823 0.764 0.547 0.906 0.562 CB 1.316 33 residues pruned to eliminate duplicates Z: 28 17.955 1.792 0.619 0.556 0.889 0.593 CB 1.269 28 residues pruned to eliminate duplicates Z: 44 28.947 1.866 0.585 0.657 0.953 0.698 CB 1.353 44 residues pruned to eliminate duplicates Z: 45 21.665 1.818 0.660 0.588 0.818 0.568 CB 1.216 45 residues pruned to eliminate duplicates Z: 14 16.028 1.931 0.517 0.775 0.923 0.769 CB 1.290 14 residues pruned to eliminate duplicates Z: 23 17.324 1.839 0.593 0.671 0.909 0.727 CB 1.184 23 residues pruned to eliminate duplicates Z: 19 20.570 1.913 0.545 0.775 1.000 0.778 CB 1.286 19 residues pruned to eliminate duplicates Z: 23 16.008 1.839 0.628 0.632 0.818 0.636 CB 1.231 23 residues pruned to eliminate duplicates Z: 15 14.542 1.926 0.589 0.708 0.929 0.714 CB 1.132 15 residues pruned to eliminate duplicates Z: 13 16.481 1.980 0.710 0.781 0.917 0.750 CB 1.197 13 residues pruned to eliminate duplicates Z: 46 26.529 1.873 0.580 0.639 0.911 0.667 CB 1.288 46 residues pruned to eliminate duplicates Z: 26 18.049 1.762 0.712 0.527 0.920 0.720 CB 1.267 48 residues pruned to eliminate duplicates Z: 13 17.201 1.956 0.582 0.784 0.917 0.750 CB 1.363 13 residues pruned to eliminate duplicates Z: 26 16.919 1.845 0.555 0.523 0.840 0.520 CB 1.373 26 residues pruned to eliminate duplicates Z: 15 18.619 1.897 0.458 0.767 1.000 0.857 CB 1.419 15 residues pruned to eliminate duplicates Z: 18 12.635 1.722 0.421 0.684 0.941 0.882 CB 1.124 18 residues pruned to eliminate duplicates Z: 17 16.159 1.771 0.516 0.747 1.000 0.938 CB 1.207 17 residues pruned to eliminate duplicates 271 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 19 D: 74 E: 43 F: 22 G: 99 CC for partial structure against native data = 38.19 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.513, Connect. = 0.727 for dens.mod. cycle 1 = 0.300, Contrast = 0.589, Connect. = 0.750 for dens.mod. cycle 2 = 0.300, Contrast = 0.694, Connect. = 0.772 for dens.mod. cycle 3 = 0.300, Contrast = 0.705, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 0.714, Connect. = 0.774 for dens.mod. cycle 5 = 0.300, Contrast = 0.717, Connect. = 0.776 for dens.mod. cycle 6 = 0.300, Contrast = 0.719, Connect. = 0.777 for dens.mod. cycle 7 = 0.300, Contrast = 0.719, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.720, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.719, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1330 peaks > 0.5 sigma used to seed fragment search Space for about 515 unique residues taking solvent into account 326 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 20.198 1.850 0.505 0.838 1.000 0.895 CB 1.244 B: 16 21.231 1.937 0.502 0.911 1.000 0.867 CB 1.335 16 residues pruned to eliminate duplicates C: 17 21.655 1.885 0.536 0.904 0.938 0.875 CB 1.421 17 residues pruned to eliminate duplicates D: 19 21.319 1.854 0.353 0.874 1.000 0.833 CB 1.457 19 residues pruned to eliminate duplicates E: 11 12.704 1.964 0.342 0.793 0.900 0.800 CB 1.310 F: 25 21.944 1.756 0.678 0.831 0.917 0.708 CB 1.246 G: 16 23.132 1.927 0.620 0.909 0.933 0.867 CB 1.455 H: 17 24.802 1.886 0.610 0.920 1.000 0.938 CB 1.438 I: 17 12.526 1.826 0.154 0.843 0.938 0.812 CB 1.181 J: 19 26.474 1.833 0.726 0.897 1.000 0.778 CB 1.411 18 residues pruned to eliminate duplicates K: 15 13.571 1.943 0.470 0.530 1.000 0.500 CB 1.233 L: 18 24.575 1.884 0.510 0.914 1.000 0.882 CA 1.482 20 residues pruned to eliminate duplicates M: 10 9.940 1.989 -0.005 0.899 1.000 0.778 CB 1.197 10 residues pruned to eliminate duplicates N: 18 22.769 1.920 0.699 0.927 1.000 0.824 CB 1.186 O: 11 12.676 1.894 0.528 0.795 0.900 0.800 CB 1.187 11 residues pruned to eliminate duplicates P: 16 24.146 1.979 0.665 0.913 1.000 0.933 CB 1.339 14 residues pruned to eliminate duplicates Q: 13 19.418 1.796 0.563 0.836 1.000 0.833 CB 1.495 R: 19 18.105 1.861 0.538 0.920 0.944 0.778 CB 1.112 18 residues pruned to eliminate duplicates S: 20 24.950 1.941 0.807 0.809 0.947 0.737 CB 1.316 24 residues pruned to eliminate duplicates T: 19 25.558 1.865 0.726 0.862 0.944 0.722 CB 1.454 18 residues pruned to eliminate duplicates U: 18 21.107 1.824 0.767 0.859 0.941 0.706 CB 1.241 19 residues pruned to eliminate duplicates V: 7 13.399 1.880 0.691 0.745 1.000 1.000 CA 1.381 W: 9 9.689 1.818 0.375 0.520 1.000 0.625 CB 1.344 7 residues pruned to eliminate duplicates X: 10 20.179 1.969 0.873 0.856 1.000 0.667 CB 1.345 11 residues pruned to eliminate duplicates Y: 23 21.708 1.801 0.507 0.795 0.955 0.773 CB 1.380 20 residues pruned to eliminate duplicates Z: 20 24.494 1.959 0.578 0.841 1.000 0.842 CB 1.355 22 residues pruned to eliminate duplicates Z: 9 14.116 2.058 0.317 0.779 1.000 0.750 CB 1.440 9 residues pruned to eliminate duplicates Z: 7 14.058 1.757 0.619 0.874 1.000 0.833 CB 1.468 Z: 20 25.608 1.953 0.692 0.859 1.000 0.789 CB 1.308 20 residues pruned to eliminate duplicates Z: 14 19.882 1.700 0.721 0.845 1.000 0.846 CA 1.402 13 residues pruned to eliminate duplicates Z: 13 19.609 1.789 0.681 0.898 1.000 0.917 CB 1.346 14 residues pruned to eliminate duplicates Z: 35 17.795 1.770 0.751 0.550 0.912 0.559 CB 1.028 10 residues pruned to eliminate duplicates Z: 13 17.114 1.795 0.482 0.866 1.000 1.000 CA 1.359 13 residues pruned to eliminate duplicates Z: 16 24.352 1.933 0.419 0.948 1.000 1.000 CB 1.584 16 residues pruned to eliminate duplicates Z: 29 19.495 1.895 0.660 0.659 0.929 0.750 CB 1.088 17 residues pruned to eliminate duplicates Z: 43 26.346 1.880 0.415 0.727 0.976 0.738 CB 1.276 20 residues pruned to eliminate duplicates Z: 18 23.094 1.923 0.587 0.861 0.941 0.824 CB 1.432 18 residues pruned to eliminate duplicates Z: 20 16.789 1.816 0.470 0.716 1.000 0.842 CB 1.187 20 residues pruned to eliminate duplicates Z: 19 24.346 1.925 0.763 0.902 0.944 0.667 CB 1.277 19 residues pruned to eliminate duplicates Z: 12 12.518 1.853 0.383 0.862 1.000 0.818 CB 1.081 12 residues pruned to eliminate duplicates Z: 18 21.332 1.887 0.460 0.913 1.000 0.941 CB 1.330 18 residues pruned to eliminate duplicates Z: 10 16.590 2.056 0.427 0.870 1.000 0.889 CB 1.376 10 residues pruned to eliminate duplicates Z: 17 16.256 1.786 0.700 0.877 0.938 0.625 CB 1.037 Z: 20 27.560 1.953 0.806 0.886 0.947 0.737 CB 1.365 21 residues pruned to eliminate duplicates Z: 16 18.137 1.928 0.409 0.893 0.867 0.800 CB 1.428 16 residues pruned to eliminate duplicates Z: 18 25.294 1.921 0.566 0.885 1.000 0.765 CB 1.472 18 residues pruned to eliminate duplicates Z: 6 4.843 1.802 -0.036 0.563 1.000 0.200 CB 1.173 Z: 25 12.892 1.812 0.415 0.459 0.833 0.583 CB 1.285 20 residues pruned to eliminate duplicates Z: 18 24.623 1.825 0.805 0.911 0.941 0.882 CB 1.365 18 residues pruned to eliminate duplicates Z: 33 24.261 1.909 0.665 0.617 0.938 0.750 CB 1.288 28 residues pruned to eliminate duplicates Z: 17 21.396 1.950 0.702 0.893 1.000 0.812 CB 1.157 17 residues pruned to eliminate duplicates Z: 18 18.217 1.919 0.447 0.943 1.000 1.000 CB 1.103 18 residues pruned to eliminate duplicates Z: 19 19.577 1.859 0.646 0.899 0.889 0.778 CB 1.212 19 residues pruned to eliminate duplicates Z: 12 6.141 1.513 0.571 0.543 0.727 0.545 N 1.027 12 residues pruned to eliminate duplicates Z: 18 24.887 1.865 0.775 0.903 0.941 0.706 CB 1.381 17 residues pruned to eliminate duplicates Z: 9 7.629 1.878 0.842 0.869 1.000 0.875 CB 0.569 Z: 18 24.899 1.880 0.701 0.915 0.941 0.824 CB 1.419 18 residues pruned to eliminate duplicates Z: 29 27.848 1.957 0.676 0.692 0.929 0.607 CB 1.450 19 residues pruned to eliminate duplicates Z: 11 11.067 1.938 0.643 0.498 0.800 0.500 CB 1.376 11 residues pruned to eliminate duplicates Z: 19 27.449 1.859 0.681 0.923 0.944 0.778 CB 1.541 19 residues pruned to eliminate duplicates Z: 13 18.407 1.746 0.676 0.832 1.000 0.750 CB 1.363 13 residues pruned to eliminate duplicates Z: 15 11.433 1.789 0.368 0.761 0.929 0.857 CB 1.066 15 residues pruned to eliminate duplicates Z: 9 6.283 1.619 0.541 0.447 0.875 0.625 CB 1.074 Z: 24 10.071 1.613 0.672 0.594 0.870 0.739 CB 0.818 11 residues pruned to eliminate duplicates Z: 31 14.260 1.784 0.521 0.518 0.833 0.567 CB 1.131 31 residues pruned to eliminate duplicates Z: 16 13.976 1.823 0.533 0.552 1.000 0.933 CB 1.228 16 residues pruned to eliminate duplicates Z: 18 19.240 1.785 0.770 0.883 0.941 0.706 CB 1.135 17 residues pruned to eliminate duplicates Z: 7 5.899 1.645 0.782 0.565 0.833 0.500 CB 0.926 Z: 19 24.645 1.868 0.750 0.869 0.944 0.778 CB 1.374 19 residues pruned to eliminate duplicates Z: 8 7.022 1.534 0.340 0.467 1.000 0.714 O 1.336 Z: 18 26.013 1.866 0.767 0.891 1.000 0.765 CB 1.376 18 residues pruned to eliminate duplicates Z: 14 12.650 1.823 0.587 0.463 0.923 0.769 CB 1.365 14 residues pruned to eliminate duplicates Z: 12 6.602 1.853 0.516 0.869 1.000 0.909 CB 0.518 9 residues pruned to eliminate duplicates Z: 18 25.049 1.865 0.594 0.919 1.000 0.941 CA 1.440 18 residues pruned to eliminate duplicates Z: 32 21.136 1.935 0.557 0.592 0.935 0.613 CB 1.233 32 residues pruned to eliminate duplicates Z: 13 7.268 1.567 0.211 0.756 0.917 0.750 CB 0.961 Z: 19 29.411 2.019 0.705 0.888 1.000 0.667 CB 1.451 19 residues pruned to eliminate duplicates Z: 16 14.163 1.843 0.264 0.890 1.000 0.800 CB 1.129 17 residues pruned to eliminate duplicates Z: 11 7.592 1.788 0.370 0.504 0.900 0.600 CB 1.084 11 residues pruned to eliminate duplicates Z: 18 15.983 1.857 0.342 0.914 1.000 0.882 CB 1.099 18 residues pruned to eliminate duplicates Z: 16 12.174 1.761 0.772 0.831 0.800 0.467 CB 0.946 16 residues pruned to eliminate duplicates Z: 10 17.180 1.883 0.617 0.850 1.000 1.000 CB 1.393 10 residues pruned to eliminate duplicates Z: 20 24.399 1.996 0.590 0.834 1.000 0.737 CB 1.322 20 residues pruned to eliminate duplicates Z: 73 38.696 1.942 0.605 0.703 0.931 0.792 CB 1.307 73 residues pruned to eliminate duplicates Z: 17 25.830 1.893 0.667 0.926 1.000 1.000 CB 1.436 17 residues pruned to eliminate duplicates Z: 12 14.058 1.783 0.383 0.891 1.000 0.818 CB 1.235 12 residues pruned to eliminate duplicates Z: 17 18.183 1.714 0.870 0.909 1.000 0.562 CB 1.007 17 residues pruned to eliminate duplicates Z: 13 18.980 1.786 0.558 0.861 1.000 0.833 CA 1.447 13 residues pruned to eliminate duplicates Z: 13 13.539 1.983 0.527 0.555 0.917 0.667 CB 1.335 13 residues pruned to eliminate duplicates Z: 8 2.557 1.676 0.169 0.877 1.000 0.857 CB 0.358 8 residues pruned to eliminate duplicates Z: 19 23.085 1.878 0.600 0.924 0.944 0.889 CB 1.346 19 residues pruned to eliminate duplicates Z: 21 19.212 1.890 0.441 0.822 0.950 0.950 CB 1.256 21 residues pruned to eliminate duplicates Z: 24 14.367 1.909 0.426 0.539 0.870 0.565 CB 1.218 24 residues pruned to eliminate duplicates Z: 14 13.841 1.707 0.615 0.830 0.923 0.692 CB 1.134 14 residues pruned to eliminate duplicates Z: 8 11.116 1.850 0.640 0.616 0.857 0.714 CB 1.448 8 residues pruned to eliminate duplicates Z: 7 7.707 1.958 0.434 0.625 0.833 0.833 CB 1.195 Z: 13 12.807 1.874 0.333 0.885 1.000 0.667 CB 1.069 13 residues pruned to eliminate duplicates Z: 11 13.950 1.869 0.628 0.764 0.900 0.600 CB 1.274 11 residues pruned to eliminate duplicates Z: 6 7.709 1.702 0.171 0.792 1.000 1.000 CB 1.339 6 residues pruned to eliminate duplicates Z: 13 18.823 1.750 0.566 0.874 1.000 0.833 CA 1.442 13 residues pruned to eliminate duplicates Z: 10 5.249 1.562 0.619 0.299 0.667 0.444 O 1.299 Z: 19 19.983 1.995 0.351 0.849 0.944 0.889 CB 1.371 19 residues pruned to eliminate duplicates Z: 17 24.731 1.941 0.682 0.893 1.000 0.812 CB 1.360 17 residues pruned to eliminate duplicates Z: 10 15.951 1.934 0.444 0.861 1.000 0.778 CB 1.399 10 residues pruned to eliminate duplicates Z: 14 14.541 1.856 0.617 0.822 0.923 0.769 CB 1.102 14 residues pruned to eliminate duplicates Z: 6 7.339 1.524 0.504 0.720 1.000 0.600 CB 1.174 5 residues pruned to eliminate duplicates Z: 6 4.828 1.832 0.197 0.600 1.000 0.600 CB 0.895 Z: 14 6.710 1.675 0.814 0.615 0.846 0.615 CB 0.649 8 residues pruned to eliminate duplicates Z: 15 24.598 1.876 0.691 0.924 0.929 0.929 CA 1.566 15 residues pruned to eliminate duplicates Z: 11 13.037 1.901 0.494 0.841 1.000 0.900 CB 1.082 11 residues pruned to eliminate duplicates Z: 17 19.662 1.924 0.577 0.908 1.000 0.812 CB 1.151 17 residues pruned to eliminate duplicates Z: 18 27.513 1.910 0.773 0.867 1.000 0.765 CB 1.442 18 residues pruned to eliminate duplicates Z: 8 4.201 1.589 0.134 0.833 0.857 0.857 CB 0.771 Z: 7 5.887 1.697 0.191 0.485 1.000 0.833 CB 1.207 6 residues pruned to eliminate duplicates Z: 15 17.871 1.892 0.401 0.866 1.000 0.929 CB 1.319 15 residues pruned to eliminate duplicates Z: 18 22.377 2.001 0.342 0.870 1.000 0.824 CB 1.475 18 residues pruned to eliminate duplicates Z: 13 6.372 1.705 0.118 0.278 0.917 0.417 CB 1.354 13 residues pruned to eliminate duplicates Z: 16 18.055 1.907 0.382 0.874 1.000 0.867 CB 1.287 16 residues pruned to eliminate duplicates Z: 18 22.959 1.943 0.677 0.916 1.000 0.824 CB 1.207 18 residues pruned to eliminate duplicates Z: 23 16.467 1.840 0.387 0.569 0.864 0.591 CB 1.491 18 residues pruned to eliminate duplicates Z: 22 9.262 1.678 0.613 0.434 0.667 0.381 CB 1.199 22 residues pruned to eliminate duplicates Z: 20 16.862 1.896 0.602 0.798 0.895 0.632 CB 1.097 20 residues pruned to eliminate duplicates Z: 22 20.459 1.772 0.748 0.918 1.000 0.810 CB 1.016 22 residues pruned to eliminate duplicates Z: 18 11.362 1.747 0.274 0.589 0.882 0.529 CB 1.288 13 residues pruned to eliminate duplicates 6 1.273 1.642 1.195 0.847 1.000 0.600 CB 0.117 ? Z: 17 25.367 1.875 0.621 0.925 1.000 0.688 CB 1.464 17 residues pruned to eliminate duplicates Z: 6 2.548 1.742 0.365 0.866 1.000 0.800 CB 0.351 6 residues pruned to eliminate duplicates Z: 35 16.554 1.788 0.523 0.552 0.853 0.559 CB 1.161 38 residues pruned to eliminate duplicates Z: 7 7.033 1.707 0.416 0.674 0.833 0.500 CB 1.215 7 residues pruned to eliminate duplicates Z: 18 19.308 1.920 0.599 0.905 0.941 0.824 CB 1.153 17 residues pruned to eliminate duplicates Z: 10 5.960 1.767 0.257 0.769 0.889 0.667 CB 0.793 10 residues pruned to eliminate duplicates Z: 6 3.780 1.617 0.395 0.541 0.600 0.400 CB 1.199 5 residues pruned to eliminate duplicates Z: 18 15.137 1.739 0.520 0.824 0.941 0.529 CB 1.114 18 residues pruned to eliminate duplicates Z: 23 11.254 1.726 0.611 0.346 0.818 0.364 CB 1.247 23 residues pruned to eliminate duplicates Z: 17 13.838 1.839 0.217 0.909 1.000 0.750 CB 1.097 16 residues pruned to eliminate duplicates Z: 19 7.135 1.611 0.407 0.580 0.889 0.444 CB 0.773 Z: 7 5.417 1.408 0.337 0.596 1.000 0.500 CB 1.072 Z: 8 6.049 1.781 -0.009 0.821 1.000 0.857 CB 0.980 8 residues pruned to eliminate duplicates Z: 8 3.743 1.688 0.489 0.514 0.857 0.429 CB 0.648 Z: 10 11.392 1.861 0.376 0.830 1.000 0.889 CB 1.114 10 residues pruned to eliminate duplicates Z: 6 14.989 1.956 0.743 0.859 1.000 1.000 CB 1.447 6 residues pruned to eliminate duplicates Z: 23 16.613 1.889 0.471 0.688 0.909 0.636 CB 1.181 23 residues pruned to eliminate duplicates Z: 10 5.464 1.664 0.297 0.503 0.778 0.556 CB 1.082 10 residues pruned to eliminate duplicates Z: 13 6.370 1.645 0.490 0.749 0.833 0.750 CB 0.721 13 residues pruned to eliminate duplicates Z: 11 10.656 1.556 0.939 0.873 1.000 0.700 CB 0.813 11 residues pruned to eliminate duplicates Z: 35 27.718 1.891 0.664 0.725 0.971 0.882 CB 1.271 35 residues pruned to eliminate duplicates Z: 6 2.545 1.623 0.307 0.850 1.000 0.800 CB 0.398 Z: 8 8.031 1.519 0.539 0.666 1.000 0.286 CB 1.113 8 residues pruned to eliminate duplicates Z: 18 27.908 1.861 0.778 0.929 1.000 0.882 CB 1.431 18 residues pruned to eliminate duplicates Z: 18 21.260 1.876 0.737 0.912 0.941 0.706 CB 1.190 18 residues pruned to eliminate duplicates Z: 13 4.467 1.737 0.076 0.455 0.833 0.500 CB 0.868 Z: 20 26.942 1.943 0.837 0.890 1.000 0.684 CB 1.246 20 residues pruned to eliminate duplicates Z: 18 20.954 1.875 0.456 0.904 0.941 0.824 CB 1.409 18 residues pruned to eliminate duplicates Z: 8 14.170 2.025 0.638 0.811 1.000 0.714 CB 1.231 11 residues pruned to eliminate duplicates Z: 19 13.697 1.755 0.399 0.857 0.944 0.778 CB 1.025 19 residues pruned to eliminate duplicates Z: 6 5.857 1.688 0.423 0.846 1.000 1.000 CB 0.810 6 residues pruned to eliminate duplicates Z: 18 18.675 1.874 0.505 0.903 1.000 0.824 CB 1.144 18 residues pruned to eliminate duplicates Z: 27 14.893 1.692 0.344 0.624 0.923 0.538 CB 1.238 27 residues pruned to eliminate duplicates Z: 10 3.274 1.300 0.288 0.354 0.778 0.556 CB 0.982 Z: 7 6.881 1.543 0.405 0.893 1.000 1.000 CB 0.931 7 residues pruned to eliminate duplicates Z: 22 16.100 1.894 0.359 0.490 0.952 0.524 CB 1.447 22 residues pruned to eliminate duplicates Z: 6 4.587 1.446 0.700 0.300 0.800 0.800 N 1.305 Z: 34 19.745 1.884 0.536 0.483 0.879 0.515 CB 1.375 34 residues pruned to eliminate duplicates Z: 16 13.334 1.636 0.886 0.905 0.867 0.600 CB 0.917 17 residues pruned to eliminate duplicates Z: 15 9.748 1.945 0.435 0.485 0.786 0.571 CB 1.206 15 residues pruned to eliminate duplicates Z: 11 11.737 1.754 0.420 0.841 1.000 0.900 CB 1.111 11 residues pruned to eliminate duplicates Z: 45 19.290 1.787 0.468 0.533 0.909 0.523 CB 1.180 43 residues pruned to eliminate duplicates Z: 18 24.351 1.885 0.612 0.910 0.941 0.824 CB 1.464 18 residues pruned to eliminate duplicates Z: 11 5.187 1.541 0.570 0.357 0.800 0.500 N 0.989 10 residues pruned to eliminate duplicates Z: 10 4.723 1.665 0.472 0.898 1.000 0.889 CB 0.459 Z: 12 5.565 1.548 0.475 0.248 0.727 0.273 CB 1.351 12 residues pruned to eliminate duplicates Z: 25 13.774 1.806 0.403 0.467 0.958 0.542 CB 1.198 18 residues pruned to eliminate duplicates Z: 7 5.854 1.498 0.302 0.651 1.000 0.833 CB 1.064 Z: 15 11.451 1.942 0.489 0.505 0.857 0.571 CB 1.229 15 residues pruned to eliminate duplicates Z: 14 10.786 1.649 0.609 0.712 1.000 0.615 CB 0.930 12 residues pruned to eliminate duplicates Z: 13 9.042 1.624 0.097 0.804 1.000 0.667 CB 1.124 13 residues pruned to eliminate duplicates Z: 15 13.983 1.788 0.389 0.576 1.000 0.643 CB 1.398 15 residues pruned to eliminate duplicates Z: 9 8.622 1.806 0.732 0.600 0.750 0.625 CB 1.182 6 residues pruned to eliminate duplicates Z: 11 6.053 1.658 0.333 0.837 0.900 0.900 CB 0.720 10 residues pruned to eliminate duplicates Z: 7 8.464 1.660 0.749 0.833 1.000 0.667 CB 0.893 8 residues pruned to eliminate duplicates Z: 7 4.330 1.593 0.453 0.588 0.667 0.500 CB 1.053 7 residues pruned to eliminate duplicates Z: 14 5.779 1.667 0.521 0.464 0.923 0.615 CB 0.710 14 residues pruned to eliminate duplicates Z: 34 29.420 1.991 0.651 0.674 0.939 0.788 CB 1.413 34 residues pruned to eliminate duplicates Z: 7 4.916 1.291 0.448 0.647 1.000 0.500 N 0.936 7 residues pruned to eliminate duplicates Z: 7 2.989 1.665 0.419 0.859 1.000 0.667 CB 0.380 7 residues pruned to eliminate duplicates Z: 18 18.759 1.806 0.788 0.851 0.941 0.706 CB 1.108 18 residues pruned to eliminate duplicates Z: 9 7.322 1.472 0.708 0.818 1.000 0.625 CB 0.781 6 residues pruned to eliminate duplicates Z: 14 10.648 1.754 0.375 0.740 0.923 0.846 CB 1.070 14 residues pruned to eliminate duplicates Z: 10 12.144 2.000 0.512 0.780 0.778 0.667 CB 1.345 10 residues pruned to eliminate duplicates Z: 8 4.483 1.618 0.547 0.790 0.857 0.857 CB 0.612 Z: 13 9.087 1.624 0.520 0.847 0.917 0.667 CB 0.861 13 residues pruned to eliminate duplicates Z: 16 13.161 1.682 0.484 0.854 1.000 0.867 CB 1.006 20 residues pruned to eliminate duplicates Z: 10 5.705 1.533 0.348 0.315 0.889 0.222 N 1.270 Z: 17 12.584 1.802 0.527 0.795 0.875 0.688 CB 1.009 17 residues pruned to eliminate duplicates Z: 11 3.828 1.607 0.454 0.600 0.900 0.600 CB 0.523 4 residues pruned to eliminate duplicates Z: 7 5.855 1.595 -0.070 0.742 1.000 0.500 N 1.298 Z: 18 21.406 1.842 0.610 0.860 0.882 0.647 CB 1.459 18 residues pruned to eliminate duplicates Z: 8 5.457 1.723 0.178 0.690 0.857 0.571 CB 0.996 Z: 6 5.373 1.687 0.387 0.478 1.000 0.800 CB 1.050 6 residues pruned to eliminate duplicates Z: 18 25.226 1.923 0.605 0.901 1.000 0.824 CB 1.415 18 residues pruned to eliminate duplicates Z: 53 34.193 1.911 0.705 0.636 0.904 0.692 CB 1.418 53 residues pruned to eliminate duplicates Z: 7 2.716 1.389 0.666 0.281 0.833 0.333 CB 0.736 Z: 18 14.145 1.733 0.708 0.495 0.941 0.824 CB 1.237 18 residues pruned to eliminate duplicates Z: 17 17.557 1.904 0.435 0.856 1.000 0.750 CB 1.185 17 residues pruned to eliminate duplicates Z: 32 20.360 1.777 0.476 0.662 0.968 0.774 CB 1.240 32 residues pruned to eliminate duplicates Z: 18 11.237 1.916 0.287 0.460 0.941 0.588 CB 1.224 18 residues pruned to eliminate duplicates Z: 23 15.772 1.856 0.397 0.515 0.909 0.727 CB 1.405 28 residues pruned to eliminate duplicates Z: 6 3.840 1.232 0.704 0.571 0.800 0.800 N 0.954 6 1.179 1.315 -0.022 0.308 0.800 0.400 N 0.634 ? Z: 16 9.054 1.526 0.553 0.885 0.933 0.800 CB 0.763 16 residues pruned to eliminate duplicates Z: 13 13.006 1.727 0.504 0.876 0.917 0.833 CB 1.146 13 residues pruned to eliminate duplicates Z: 7 9.407 1.554 0.777 0.868 1.000 0.833 CB 1.017 6 residues pruned to eliminate duplicates Z: 6 9.475 1.808 0.621 0.855 1.000 0.800 CB 1.067 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 7.546 1.899 0.449 0.444 1.000 0.714 CB 1.097 6 residues pruned to eliminate duplicates Z: 7 3.862 1.475 0.570 0.278 0.833 0.333 N 1.050 7 residues pruned to eliminate duplicates Z: 6 4.128 1.373 0.803 0.455 0.800 0.600 CB 0.976 6 residues pruned to eliminate duplicates Z: 7 13.631 1.919 0.724 0.679 1.000 0.833 CB 1.427 8 residues pruned to eliminate duplicates Z: 20 17.577 1.675 0.773 0.777 1.000 0.526 CB 1.063 20 residues pruned to eliminate duplicates Z: 13 9.449 1.671 0.616 0.702 0.917 0.500 CB 0.917 13 residues pruned to eliminate duplicates Z: 13 8.617 1.678 0.573 0.624 0.833 0.583 CB 1.007 13 residues pruned to eliminate duplicates Z: 14 11.178 1.662 0.668 0.584 1.000 0.462 CB 1.031 14 residues pruned to eliminate duplicates Z: 12 10.162 1.669 0.744 0.663 0.818 0.455 CB 1.106 12 residues pruned to eliminate duplicates Z: 10 5.103 1.690 0.892 0.518 0.889 0.333 CB 0.588 10 residues pruned to eliminate duplicates Z: 11 11.539 1.687 0.839 0.771 0.900 0.300 CB 1.028 11 residues pruned to eliminate duplicates Z: 20 18.831 1.781 0.704 0.820 1.000 0.947 CB 1.079 20 residues pruned to eliminate duplicates Z: 17 13.529 1.811 0.714 0.822 0.875 0.688 CB 0.942 17 residues pruned to eliminate duplicates Z: 20 19.888 1.742 0.747 0.753 1.000 0.684 CB 1.197 20 residues pruned to eliminate duplicates Z: 20 19.100 1.769 0.756 0.777 0.947 0.737 CB 1.165 20 residues pruned to eliminate duplicates Z: 23 16.633 1.701 0.740 0.691 0.955 0.545 CB 1.054 23 residues pruned to eliminate duplicates Z: 19 21.310 1.811 0.913 0.796 1.000 0.722 CB 1.119 19 residues pruned to eliminate duplicates Z: 19 20.094 1.816 0.742 0.794 1.000 0.833 CB 1.157 19 residues pruned to eliminate duplicates Z: 21 16.294 1.699 0.697 0.693 1.000 0.700 CB 1.059 21 residues pruned to eliminate duplicates Z: 21 16.015 1.707 0.630 0.831 0.950 0.850 CB 1.017 21 residues pruned to eliminate duplicates Z: 19 17.992 1.814 0.732 0.833 0.944 0.667 CB 1.072 19 residues pruned to eliminate duplicates Z: 30 14.917 1.905 0.301 0.557 0.931 0.655 CB 1.136 39 residues pruned to eliminate duplicates Z: 7 2.951 1.415 0.853 0.211 0.667 0.500 CA 0.969 7 residues pruned to eliminate duplicates Z: 28 15.764 1.895 0.433 0.597 0.926 0.704 CB 1.100 28 residues pruned to eliminate duplicates Z: 15 11.168 2.015 0.327 0.463 0.929 0.500 CB 1.248 15 residues pruned to eliminate duplicates Z: 31 14.135 1.904 0.260 0.596 0.900 0.600 CB 1.090 31 residues pruned to eliminate duplicates Z: 21 10.245 1.848 0.406 0.439 0.850 0.400 CB 1.104 21 residues pruned to eliminate duplicates Z: 7 4.045 1.796 0.275 0.479 0.833 0.500 CB 0.885 7 residues pruned to eliminate duplicates Z: 21 9.633 1.886 0.253 0.467 0.900 0.650 CB 1.048 21 residues pruned to eliminate duplicates Z: 23 10.231 1.855 0.404 0.443 0.818 0.500 CB 1.086 23 residues pruned to eliminate duplicates Z: 30 13.240 1.829 0.389 0.604 0.862 0.552 CB 1.018 30 residues pruned to eliminate duplicates Z: 14 9.503 1.760 0.817 0.657 0.923 0.615 CB 0.772 14 residues pruned to eliminate duplicates Z: 26 17.671 1.887 0.500 0.726 0.920 0.680 CB 1.107 26 residues pruned to eliminate duplicates Z: 15 19.103 1.968 0.476 0.903 1.000 0.929 CB 1.253 15 residues pruned to eliminate duplicates Z: 20 15.234 1.834 0.396 0.796 1.000 0.737 CB 1.054 20 residues pruned to eliminate duplicates Z: 21 16.070 1.853 0.421 0.774 0.950 0.800 CB 1.128 21 residues pruned to eliminate duplicates Z: 29 25.705 1.946 0.797 0.722 0.964 0.679 CB 1.179 29 residues pruned to eliminate duplicates Z: 20 18.900 1.877 0.571 0.814 0.947 0.789 CB 1.181 20 residues pruned to eliminate duplicates Z: 25 21.051 1.893 0.627 0.818 0.958 0.708 CB 1.105 25 residues pruned to eliminate duplicates Z: 31 22.869 1.941 0.654 0.692 0.933 0.733 CB 1.169 31 residues pruned to eliminate duplicates Z: 36 21.051 1.931 0.520 0.650 0.914 0.743 CB 1.153 36 residues pruned to eliminate duplicates Z: 32 19.919 1.912 0.595 0.666 0.903 0.774 CB 1.114 32 residues pruned to eliminate duplicates Z: 34 16.363 1.812 0.614 0.623 0.879 0.727 CB 0.986 34 residues pruned to eliminate duplicates Z: 29 23.625 1.937 0.701 0.699 0.929 0.643 CB 1.216 29 residues pruned to eliminate duplicates Z: 19 19.017 1.893 0.643 0.850 0.944 0.722 CB 1.130 19 residues pruned to eliminate duplicates Z: 34 23.428 1.855 0.697 0.617 0.970 0.606 CB 1.196 34 residues pruned to eliminate duplicates Z: 32 25.491 1.920 0.700 0.682 0.968 0.710 CB 1.227 32 residues pruned to eliminate duplicates Z: 33 21.437 1.916 0.644 0.653 0.906 0.750 CB 1.151 33 residues pruned to eliminate duplicates Z: 32 20.268 1.890 0.724 0.658 0.871 0.677 CB 1.108 32 residues pruned to eliminate duplicates Z: 32 23.437 1.885 0.726 0.676 0.935 0.710 CB 1.176 32 residues pruned to eliminate duplicates Z: 47 21.906 1.918 0.517 0.568 0.935 0.717 CB 1.112 47 residues pruned to eliminate duplicates Z: 12 9.397 1.928 0.507 0.524 0.818 0.727 CB 1.164 12 residues pruned to eliminate duplicates Z: 49 25.123 1.917 0.629 0.601 0.938 0.667 CB 1.125 49 residues pruned to eliminate duplicates Z: 48 22.714 1.911 0.579 0.594 0.936 0.681 CB 1.072 48 residues pruned to eliminate duplicates Z: 32 21.471 1.918 0.660 0.685 0.935 0.742 CB 1.092 32 residues pruned to eliminate duplicates Z: 49 24.417 1.922 0.555 0.560 0.917 0.583 CB 1.214 49 residues pruned to eliminate duplicates Z: 86 26.403 1.832 0.548 0.514 0.894 0.624 CB 1.113 109 residues pruned to eliminate duplicates Z: 10 17.306 2.077 0.969 0.737 0.889 0.778 CB 1.283 10 residues pruned to eliminate duplicates Z: 44 20.241 1.880 0.478 0.513 0.907 0.651 CB 1.210 44 residues pruned to eliminate duplicates Z: 27 17.983 1.919 0.540 0.531 0.885 0.654 CB 1.309 27 residues pruned to eliminate duplicates Z: 57 22.440 1.882 0.526 0.544 0.875 0.607 CB 1.143 57 residues pruned to eliminate duplicates Z: 29 20.864 1.921 0.441 0.587 0.929 0.607 CB 1.411 29 residues pruned to eliminate duplicates Z: 30 21.710 1.900 0.626 0.574 0.931 0.724 CB 1.304 30 residues pruned to eliminate duplicates Z: 27 21.096 1.932 0.583 0.608 0.923 0.692 CB 1.323 27 residues pruned to eliminate duplicates Z: 36 19.414 1.846 0.531 0.610 0.886 0.571 CB 1.181 54 residues pruned to eliminate duplicates Z: 9 15.163 2.021 0.555 0.876 1.000 0.750 CB 1.239 9 residues pruned to eliminate duplicates Z: 36 20.401 1.852 0.612 0.546 0.886 0.686 CB 1.247 36 residues pruned to eliminate duplicates Z: 31 23.650 1.898 0.634 0.634 0.967 0.633 CB 1.270 31 residues pruned to eliminate duplicates Z: 35 19.090 1.863 0.550 0.571 0.882 0.529 CB 1.199 35 residues pruned to eliminate duplicates Z: 31 19.047 1.916 0.468 0.615 0.867 0.667 CB 1.279 31 residues pruned to eliminate duplicates Z: 28 11.446 1.684 0.520 0.440 0.815 0.519 CB 1.124 28 residues pruned to eliminate duplicates Z: 36 17.653 1.830 0.502 0.532 0.914 0.714 CB 1.150 36 residues pruned to eliminate duplicates Z: 17 12.980 1.838 0.606 0.578 0.750 0.500 CB 1.359 17 residues pruned to eliminate duplicates Z: 20 14.024 1.785 0.527 0.575 0.947 0.579 CB 1.160 20 residues pruned to eliminate duplicates Z: 17 13.044 1.800 0.595 0.571 0.875 0.625 CB 1.212 17 residues pruned to eliminate duplicates Z: 30 16.287 1.891 0.374 0.562 0.862 0.586 CB 1.272 30 residues pruned to eliminate duplicates Z: 17 14.294 1.792 0.471 0.561 0.938 0.562 CB 1.362 17 residues pruned to eliminate duplicates Z: 18 14.925 1.803 0.487 0.642 0.941 0.647 CB 1.256 18 residues pruned to eliminate duplicates Z: 33 19.478 1.846 0.591 0.603 0.875 0.656 CB 1.214 33 residues pruned to eliminate duplicates Z: 30 22.699 1.881 0.607 0.599 0.897 0.621 CB 1.415 30 residues pruned to eliminate duplicates Z: 26 18.060 1.923 0.662 0.592 0.840 0.720 CB 1.232 26 residues pruned to eliminate duplicates Z: 23 14.259 1.736 0.520 0.576 0.909 0.545 CB 1.178 23 residues pruned to eliminate duplicates Z: 23 11.732 1.831 0.214 0.525 0.909 0.636 CB 1.208 24 residues pruned to eliminate duplicates Z: 20 13.583 1.741 0.191 0.799 1.000 0.947 CB 1.157 20 residues pruned to eliminate duplicates Z: 17 12.684 1.903 0.252 0.634 0.875 0.750 CB 1.342 17 residues pruned to eliminate duplicates Z: 10 6.984 1.942 0.227 0.556 0.778 0.556 CB 1.189 10 residues pruned to eliminate duplicates Z: 25 10.629 1.726 0.305 0.510 0.833 0.667 CB 1.145 29 residues pruned to eliminate duplicates Z: 16 12.602 1.835 0.297 0.904 1.000 1.000 CB 0.973 16 residues pruned to eliminate duplicates Z: 23 12.414 1.833 0.269 0.522 0.864 0.636 CB 1.290 23 residues pruned to eliminate duplicates Z: 30 17.229 1.835 0.407 0.588 0.862 0.655 CB 1.320 30 residues pruned to eliminate duplicates Z: 25 14.631 1.830 0.446 0.532 0.833 0.500 CB 1.312 25 residues pruned to eliminate duplicates Z: 15 13.727 1.873 0.400 0.822 0.929 0.786 CB 1.140 15 residues pruned to eliminate duplicates Z: 18 11.096 1.859 0.351 0.659 0.765 0.529 CB 1.209 18 residues pruned to eliminate duplicates Z: 18 12.598 1.855 0.323 0.745 0.941 0.706 CB 1.062 18 residues pruned to eliminate duplicates Z: 33 13.794 1.761 0.422 0.472 0.719 0.562 CB 1.394 33 residues pruned to eliminate duplicates Z: 32 16.433 1.816 0.443 0.494 0.839 0.484 CB 1.351 32 residues pruned to eliminate duplicates Z: 28 13.880 1.783 0.397 0.537 0.778 0.519 CB 1.329 28 residues pruned to eliminate duplicates Z: 31 15.587 1.785 0.498 0.503 0.800 0.533 CB 1.327 31 residues pruned to eliminate duplicates Z: 21 16.744 1.787 0.585 0.750 0.850 0.650 CB 1.244 21 residues pruned to eliminate duplicates Z: 26 15.820 1.805 0.637 0.564 0.800 0.480 CB 1.258 26 residues pruned to eliminate duplicates Z: 10 6.908 1.681 0.609 0.329 0.778 0.000 CA 1.321 10 residues pruned to eliminate duplicates Z: 37 21.347 1.799 0.538 0.562 0.889 0.694 CB 1.362 34 residues pruned to eliminate duplicates Z: 18 25.845 1.888 0.622 0.894 0.941 0.765 CB 1.559 18 residues pruned to eliminate duplicates Z: 21 25.600 1.833 0.635 0.755 1.000 0.700 CB 1.521 21 residues pruned to eliminate duplicates Z: 41 23.187 1.803 0.515 0.639 0.850 0.600 CB 1.386 41 residues pruned to eliminate duplicates Z: 24 20.103 1.810 0.487 0.763 0.957 0.696 CB 1.290 24 residues pruned to eliminate duplicates Z: 39 22.733 1.821 0.533 0.680 0.842 0.658 CB 1.330 39 residues pruned to eliminate duplicates Z: 41 24.583 1.816 0.446 0.733 0.900 0.700 CB 1.335 41 residues pruned to eliminate duplicates Z: 22 17.064 1.767 0.601 0.739 0.905 0.714 CB 1.174 22 residues pruned to eliminate duplicates Z: 37 24.647 1.833 0.601 0.739 0.889 0.611 CB 1.271 37 residues pruned to eliminate duplicates Z: 39 28.193 1.819 0.670 0.702 0.947 0.789 CB 1.323 39 residues pruned to eliminate duplicates Z: 19 13.346 1.679 0.722 0.518 0.833 0.556 CB 1.282 19 residues pruned to eliminate duplicates Z: 8 16.792 1.899 0.921 0.843 1.000 0.857 CB 1.295 9 residues pruned to eliminate duplicates Z: 20 21.004 1.798 0.608 0.897 0.895 0.789 CB 1.333 20 residues pruned to eliminate duplicates Z: 43 23.819 1.835 0.471 0.636 0.881 0.619 CB 1.360 43 residues pruned to eliminate duplicates Z: 21 21.523 1.835 0.728 0.781 0.850 0.750 CB 1.394 21 residues pruned to eliminate duplicates Z: 22 15.994 1.850 0.361 0.511 1.000 0.524 CB 1.371 Z: 12 12.358 1.950 0.195 0.723 1.000 0.636 CB 1.308 12 residues pruned to eliminate duplicates Z: 56 29.720 1.885 0.650 0.593 0.982 0.618 CB 1.200 100 residues pruned to eliminate duplicates Z: 10 13.259 1.729 0.376 0.768 1.000 0.667 N 1.466 10 residues pruned to eliminate duplicates Z: 24 14.928 1.834 0.384 0.501 0.957 0.522 CB 1.280 24 residues pruned to eliminate duplicates Z: 13 15.386 1.764 0.422 0.790 1.000 0.667 CB 1.373 13 residues pruned to eliminate duplicates Z: 23 17.459 1.875 0.402 0.495 1.000 0.455 CB 1.423 23 residues pruned to eliminate duplicates Z: 22 14.758 1.887 0.206 0.470 1.000 0.571 CB 1.458 22 residues pruned to eliminate duplicates Z: 22 11.778 1.807 0.323 0.402 0.952 0.476 CB 1.252 22 residues pruned to eliminate duplicates Z: 21 15.583 1.902 0.252 0.518 1.000 0.700 CB 1.439 21 residues pruned to eliminate duplicates Z: 22 14.405 1.898 0.255 0.487 0.905 0.571 CB 1.477 22 residues pruned to eliminate duplicates Z: 23 15.697 1.902 0.293 0.473 0.909 0.682 CB 1.539 23 residues pruned to eliminate duplicates Z: 23 13.804 1.891 0.270 0.453 0.864 0.591 CB 1.488 23 residues pruned to eliminate duplicates Z: 26 12.498 1.793 0.345 0.417 0.840 0.440 CB 1.345 26 residues pruned to eliminate duplicates Z: 72 28.385 1.917 0.527 0.538 0.915 0.648 CB 1.212 72 residues pruned to eliminate duplicates Z: 22 16.996 1.885 0.311 0.535 1.000 0.571 CB 1.450 22 residues pruned to eliminate duplicates Z: 22 13.672 1.872 0.246 0.476 0.952 0.476 CB 1.375 22 residues pruned to eliminate duplicates Z: 25 14.823 1.803 0.371 0.466 0.917 0.667 CB 1.382 25 residues pruned to eliminate duplicates Z: 22 14.826 1.893 0.361 0.486 0.905 0.524 CB 1.408 22 residues pruned to eliminate duplicates Z: 50 32.045 1.982 0.432 0.657 0.939 0.796 CB 1.485 50 residues pruned to eliminate duplicates Z: 37 24.222 1.964 0.545 0.610 0.861 0.611 CB 1.392 37 residues pruned to eliminate duplicates Z: 50 31.727 1.951 0.559 0.645 0.878 0.735 CB 1.483 50 residues pruned to eliminate duplicates Z: 53 30.376 1.923 0.485 0.660 0.923 0.692 CB 1.378 53 residues pruned to eliminate duplicates Z: 36 25.318 1.934 0.500 0.603 0.943 0.743 CB 1.418 36 residues pruned to eliminate duplicates Z: 59 30.281 1.878 0.452 0.617 0.948 0.621 CB 1.377 59 residues pruned to eliminate duplicates Z: 39 25.852 1.993 0.626 0.561 0.895 0.632 CB 1.363 39 residues pruned to eliminate duplicates Z: 50 30.231 1.958 0.488 0.688 0.898 0.735 CB 1.390 50 residues pruned to eliminate duplicates Z: 16 14.716 1.734 0.654 0.709 0.867 0.733 N 1.264 16 residues pruned to eliminate duplicates Z: 37 28.209 1.958 0.646 0.629 0.917 0.694 CB 1.410 37 residues pruned to eliminate duplicates Z: 52 30.215 1.899 0.594 0.584 0.922 0.627 CB 1.399 52 residues pruned to eliminate duplicates Z: 38 24.832 1.935 0.531 0.587 0.892 0.622 CB 1.422 38 residues pruned to eliminate duplicates Z: 50 34.361 1.993 0.530 0.685 0.898 0.735 CB 1.512 50 residues pruned to eliminate duplicates Z: 46 28.939 1.942 0.558 0.563 0.933 0.578 CB 1.438 46 residues pruned to eliminate duplicates Z: 69 36.993 1.925 0.624 0.606 0.926 0.676 CB 1.400 69 residues pruned to eliminate duplicates Z: 54 30.789 1.926 0.458 0.641 0.943 0.679 CB 1.400 54 residues pruned to eliminate duplicates Z: 49 36.388 1.985 0.608 0.656 0.958 0.708 CB 1.486 49 residues pruned to eliminate duplicates Z: 69 33.520 1.922 0.527 0.620 0.926 0.588 CB 1.334 69 residues pruned to eliminate duplicates Z: 51 34.369 1.996 0.660 0.652 0.880 0.620 CB 1.448 51 residues pruned to eliminate duplicates Z: 53 33.168 1.935 0.531 0.659 0.962 0.692 CB 1.393 53 residues pruned to eliminate duplicates Z: 33 20.771 1.865 0.547 0.614 0.844 0.625 CB 1.354 33 residues pruned to eliminate duplicates Z: 35 31.154 2.000 0.729 0.635 0.941 0.618 CB 1.446 35 residues pruned to eliminate duplicates Z: 44 35.060 1.981 0.746 0.679 0.930 0.674 CB 1.409 44 residues pruned to eliminate duplicates Z: 26 12.487 1.769 0.478 0.377 0.840 0.400 CB 1.297 26 residues pruned to eliminate duplicates Z: 14 8.816 1.853 0.488 0.414 0.769 0.462 CB 1.262 14 residues pruned to eliminate duplicates Z: 36 28.589 1.993 0.714 0.607 0.886 0.714 CB 1.443 36 residues pruned to eliminate duplicates Z: 44 24.157 1.925 0.572 0.570 0.837 0.651 CB 1.359 44 residues pruned to eliminate duplicates Z: 55 33.027 1.939 0.629 0.628 0.889 0.704 CB 1.420 55 residues pruned to eliminate duplicates Z: 53 35.038 1.945 0.634 0.664 0.942 0.731 CB 1.394 53 residues pruned to eliminate duplicates Z: 52 33.111 1.938 0.631 0.673 0.902 0.745 CB 1.386 52 residues pruned to eliminate duplicates Z: 48 32.902 1.937 0.745 0.661 0.915 0.660 CB 1.337 48 residues pruned to eliminate duplicates Z: 49 34.620 1.954 0.665 0.664 0.938 0.708 CB 1.407 49 residues pruned to eliminate duplicates Z: 49 38.688 1.998 0.712 0.692 0.938 0.688 CB 1.461 49 residues pruned to eliminate duplicates Z: 42 27.073 2.004 0.516 0.588 0.902 0.659 CB 1.417 42 residues pruned to eliminate duplicates Z: 18 17.427 1.899 0.464 0.727 0.882 0.824 CB 1.405 18 residues pruned to eliminate duplicates Z: 14 5.923 1.580 0.690 0.252 0.769 0.308 N 1.064 14 residues pruned to eliminate duplicates Z: 63 31.096 1.905 0.563 0.588 0.887 0.677 CB 1.374 63 residues pruned to eliminate duplicates Z: 54 33.981 1.939 0.632 0.700 0.868 0.698 CB 1.416 54 residues pruned to eliminate duplicates Z: 49 31.764 1.955 0.577 0.677 0.896 0.750 CB 1.410 49 residues pruned to eliminate duplicates Z: 16 20.937 1.956 0.528 0.784 0.933 0.800 CB 1.510 16 residues pruned to eliminate duplicates Z: 17 24.737 2.011 0.667 0.790 0.938 0.875 CB 1.526 17 residues pruned to eliminate duplicates Z: 19 22.246 1.935 0.797 0.719 0.889 0.778 CB 1.392 19 residues pruned to eliminate duplicates Z: 47 29.492 1.963 0.659 0.675 0.826 0.652 CB 1.376 47 residues pruned to eliminate duplicates Z: 51 34.510 1.977 0.732 0.689 0.880 0.660 CB 1.362 51 residues pruned to eliminate duplicates Z: 50 36.845 1.990 0.695 0.693 0.939 0.673 CB 1.394 50 residues pruned to eliminate duplicates Z: 39 27.395 1.895 0.570 0.757 0.947 0.868 CB 1.254 39 residues pruned to eliminate duplicates Z: 21 23.244 1.938 0.598 0.784 0.900 0.750 CB 1.453 21 residues pruned to eliminate duplicates Z: 53 39.080 2.004 0.667 0.702 0.923 0.769 CB 1.463 53 residues pruned to eliminate duplicates Z: 44 27.231 1.882 0.581 0.616 0.953 0.721 CB 1.312 44 residues pruned to eliminate duplicates Z: 53 40.691 1.982 0.721 0.739 0.942 0.750 CB 1.417 53 residues pruned to eliminate duplicates Z: 45 29.341 1.880 0.628 0.719 0.932 0.818 CB 1.273 45 residues pruned to eliminate duplicates Z: 20 24.851 1.851 0.702 0.829 1.000 0.947 CB 1.362 20 residues pruned to eliminate duplicates Z: 39 28.260 1.910 0.559 0.762 0.974 0.816 CB 1.253 39 residues pruned to eliminate duplicates Z: 72 37.383 1.898 0.671 0.681 0.915 0.746 CB 1.294 72 residues pruned to eliminate duplicates Z: 66 38.464 1.946 0.609 0.687 0.954 0.831 CB 1.346 66 residues pruned to eliminate duplicates Z: 50 26.156 1.889 0.579 0.534 0.878 0.694 CB 1.381 50 residues pruned to eliminate duplicates Z: 68 29.349 1.900 0.535 0.592 0.881 0.567 CB 1.278 68 residues pruned to eliminate duplicates Z: 74 39.771 1.943 0.629 0.701 0.932 0.781 CB 1.314 74 residues pruned to eliminate duplicates Z: 27 13.601 1.766 0.447 0.650 0.885 0.769 CB 1.026 26 residues pruned to eliminate duplicates Z: 13 15.473 1.783 0.783 0.716 1.000 0.833 CA 1.156 13 residues pruned to eliminate duplicates Z: 64 40.131 1.955 0.733 0.698 0.937 0.746 CB 1.331 71 residues pruned to eliminate duplicates Z: 11 13.347 1.910 0.438 0.885 1.000 0.900 CB 1.109 11 residues pruned to eliminate duplicates Z: 28 15.335 1.735 0.530 0.620 0.926 0.630 CB 1.072 22 residues pruned to eliminate duplicates Z: 13 13.897 1.688 0.802 0.802 1.000 0.667 CB 1.013 13 residues pruned to eliminate duplicates Z: 81 37.513 1.899 0.617 0.655 0.925 0.663 CB 1.279 81 residues pruned to eliminate duplicates Z: 26 16.707 1.717 0.603 0.647 0.880 0.680 CB 1.202 26 residues pruned to eliminate duplicates Z: 38 28.861 1.910 0.534 0.770 0.973 0.838 CB 1.311 38 residues pruned to eliminate duplicates Z: 32 14.827 1.751 0.463 0.546 0.871 0.710 CB 1.141 32 residues pruned to eliminate duplicates Z: 24 15.705 1.816 0.350 0.602 0.913 0.696 CB 1.329 24 residues pruned to eliminate duplicates Z: 24 18.752 1.845 0.505 0.629 0.957 0.696 CB 1.303 24 residues pruned to eliminate duplicates Z: 24 18.483 1.831 0.585 0.635 0.913 0.696 CB 1.281 24 residues pruned to eliminate duplicates Z: 24 21.320 1.840 0.688 0.666 0.957 0.783 CB 1.284 24 residues pruned to eliminate duplicates Z: 7 3.224 1.360 0.584 0.479 1.000 0.667 CA 0.624 Z: 17 12.114 1.933 0.145 0.819 0.938 0.750 CB 1.107 17 residues pruned to eliminate duplicates Z: 11 6.952 1.741 0.409 0.505 0.800 0.500 CB 1.115 13 residues pruned to eliminate duplicates Z: 16 21.733 1.954 0.578 0.824 0.933 0.733 CB 1.473 16 residues pruned to eliminate duplicates Z: 44 29.110 1.906 0.666 0.680 0.930 0.721 CB 1.273 45 residues pruned to eliminate duplicates Z: 17 21.447 1.938 0.701 0.890 0.938 0.812 CB 1.248 17 residues pruned to eliminate duplicates Z: 28 21.236 1.820 0.505 0.712 0.926 0.556 CB 1.330 28 residues pruned to eliminate duplicates Z: 15 15.447 1.888 0.602 0.723 0.929 0.714 CB 1.202 15 residues pruned to eliminate duplicates Z: 26 22.157 1.887 0.454 0.749 0.920 0.760 CB 1.406 26 residues pruned to eliminate duplicates Z: 46 26.701 1.871 0.595 0.645 0.889 0.667 CB 1.311 46 residues pruned to eliminate duplicates Z: 27 19.313 1.881 0.555 0.591 0.885 0.615 CB 1.341 27 residues pruned to eliminate duplicates Z: 19 17.964 1.916 0.497 0.751 0.944 0.667 CB 1.250 19 residues pruned to eliminate duplicates Z: 22 18.945 1.909 0.543 0.707 0.857 0.714 CB 1.357 22 residues pruned to eliminate duplicates Z: 29 19.963 1.831 0.487 0.622 0.893 0.607 CB 1.383 29 residues pruned to eliminate duplicates Z: 26 23.179 1.890 0.488 0.725 0.960 0.640 CB 1.402 26 residues pruned to eliminate duplicates Z: 20 23.864 1.982 0.485 0.800 1.000 0.789 CB 1.431 20 residues pruned to eliminate duplicates Z: 48 25.789 1.855 0.575 0.636 0.936 0.617 CB 1.210 48 residues pruned to eliminate duplicates Z: 24 23.660 1.846 0.625 0.756 1.000 0.696 CB 1.309 24 residues pruned to eliminate duplicates 269 residues left after pruning, divided into chains as follows: A: 8 B: 20 C: 6 D: 8 E: 72 F: 100 G: 55 CC for partial structure against native data = 36.17 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.522, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.598, Connect. = 0.747 for dens.mod. cycle 2 = 0.300, Contrast = 0.699, Connect. = 0.770 for dens.mod. cycle 3 = 0.300, Contrast = 0.709, Connect. = 0.772 for dens.mod. cycle 4 = 0.300, Contrast = 0.719, Connect. = 0.773 for dens.mod. cycle 5 = 0.300, Contrast = 0.721, Connect. = 0.775 for dens.mod. cycle 6 = 0.300, Contrast = 0.724, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 0.724, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.724, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.724, Connect. = 0.779 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.48 - 4.33 - 3.77 - 3.42 - 3.17 - 2.98 - 2.82 - 2.70 - 2.59 - 2.46 0.743 0.786 0.758 0.661 0.689 0.722 0.711 0.672 0.598 0.555 0.849 0.900 0.862 0.761 0.793 0.839 0.834 0.800 0.726 0.696 N 1657 1646 1656 1652 1650 1670 1764 1595 1579 1647 Estimated mean FOM = 0.690 Pseudo-free CC = 71.64 % Best trace (cycle 2 with CC 38.50%) was saved as ./1vlc-2.5-parrot-hancs/1vlc-2.5-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 1.0 - Setup, data input and phasing 4.2 - FFTs and peak-searches 13.8 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 339.8 - Tripeptide search 3523.4 - Chain tracing 0.0 - NCS analysis 9.9 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:18:23 Total time: 3892.49 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 65.19 Used memory is bytes: 20473256