null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:30:17 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: ./1vjr-2.5-parrot-noncs/1vjr-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vjr-2.5-parrot-noncs/1vjr-2.5-parrot-noncs.ins Phases from ./1vjr-2.5-parrot-noncs/1vjr-2.5-parrot-noncs.phi Native data from ./1vjr-2.5-parrot-noncs/1vjr-2.5-parrot-noncs.hkl Listing output to ./1vjr-2.5-parrot-noncs/1vjr-2.5-parrot-noncs.lst Phases output to ./1vjr-2.5-parrot-noncs/1vjr-2.5-parrot-noncs.phs Poly-Ala trace output to ./1vjr-2.5-parrot-noncs/1vjr-2.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 41 21 2 Allowed origin shift code: 9 25602 Reflections read from file ./1vjr-2.5-parrot-noncs/1vjr-2.5-parrot-noncs.phi 25602 Reflections read from file ./1vjr-2.5-parrot-noncs/1vjr-2.5-parrot-noncs.hkl 25602 Unique data, highest resolution = 2.500 Angstroms Anisotropic scaling: intensities multiplied by 0.000174h^2 +0.000174k^2 -0.000090l^2 +0.000000kl +0.000000hl +0.000000hk 8 Reflections with d > 2.700 and 0 in range 2.700 > d > 2.500 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 25 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.715 = 0.298, Contrast = 0.286, Connect. = 0.535 for dens.mod. cycle 1 = 0.300, Contrast = 0.527, Connect. = 0.571 for dens.mod. cycle 2 = 0.300, Contrast = 0.872, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 1.054, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 1.147, Connect. = 0.746 for dens.mod. cycle 5 = 0.300, Contrast = 1.196, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 1.224, Connect. = 0.760 for dens.mod. cycle 7 = 0.300, Contrast = 1.238, Connect. = 0.763 for dens.mod. cycle 8 = 0.300, Contrast = 1.245, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 1.245, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1756 peaks > 0.5 sigma used to seed fragment search Space for about 779 unique residues taking solvent into account 294 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 22.307 2.066 0.867 0.865 1.000 0.857 CB 1.601 B: 9 5.002 1.566 0.476 0.386 1.000 0.500 CB 0.863 C: 13 22.403 2.139 0.765 0.678 0.917 0.500 CB 1.587 D: 16 39.752 2.037 1.371 0.886 1.000 0.467 CB 1.534 13 residues pruned to eliminate duplicates E: 14 27.811 1.954 0.926 0.825 1.000 0.923 CB 1.547 F: 12 18.750 1.840 1.166 0.896 1.000 0.727 CB 1.016 G: 16 15.283 2.108 0.741 0.315 0.933 0.600 CB 1.412 H: 9 18.795 2.001 0.558 0.901 1.000 0.875 CA 1.521 9 residues pruned to eliminate duplicates I: 13 8.499 1.916 0.683 0.863 0.917 0.500 CB 0.609 13 residues pruned to eliminate duplicates J: 9 21.657 2.005 0.802 0.888 1.000 0.750 CA 1.526 8 residues pruned to eliminate duplicates K: 22 16.711 2.064 0.664 0.645 0.857 0.571 CB 1.082 L: 21 14.351 2.025 0.656 0.590 0.850 0.700 CB 1.033 21 residues pruned to eliminate duplicates M: 13 15.315 1.860 0.796 0.887 1.000 1.000 CB 0.954 14 residues pruned to eliminate duplicates N: 13 18.557 1.849 1.029 0.875 1.000 0.667 CB 1.039 11 residues pruned to eliminate duplicates O: 6 5.868 1.872 0.283 0.751 0.800 0.600 CB 1.092 6 residues pruned to eliminate duplicates P: 7 6.577 1.837 0.930 0.459 0.500 0.333 O 1.580 Q: 41 28.730 2.056 0.661 0.490 0.925 0.550 CB 1.452 20 residues pruned to eliminate duplicates R: 38 22.360 1.900 0.853 0.370 0.838 0.622 CB 1.432 38 residues pruned to eliminate duplicates S: 17 18.851 2.109 0.839 0.382 0.938 0.688 CB 1.469 16 residues pruned to eliminate duplicates T: 12 25.579 2.049 1.201 0.917 1.000 1.000 CB 1.206 U: 15 30.726 2.084 0.895 0.916 1.000 0.929 CB 1.469 15 residues pruned to eliminate duplicates V: 15 33.881 2.059 1.230 0.909 1.000 0.929 CB 1.400 16 residues pruned to eliminate duplicates W: 10 16.506 1.808 0.631 0.845 1.000 0.889 CA 1.388 10 residues pruned to eliminate duplicates X: 9 7.448 1.823 0.918 0.381 0.625 0.500 CB 1.367 Y: 6 5.849 1.734 0.794 0.680 0.800 0.800 N 0.891 Z: 12 25.066 2.039 1.034 0.890 0.909 0.818 CB 1.442 14 residues pruned to eliminate duplicates Z: 11 11.557 2.006 0.636 0.485 0.700 0.600 CB 1.614 11 residues pruned to eliminate duplicates Z: 15 33.506 2.091 0.941 0.912 1.000 0.786 CB 1.563 15 residues pruned to eliminate duplicates Z: 36 29.383 2.080 0.857 0.412 0.886 0.543 CB 1.592 36 residues pruned to eliminate duplicates Z: 15 16.431 1.780 0.772 0.708 0.857 0.571 CB 1.345 Z: 6 3.553 1.641 0.656 0.313 0.800 0.400 CA 0.899 Z: 9 10.896 1.846 0.709 0.801 0.875 0.750 CB 1.073 8 residues pruned to eliminate duplicates Z: 13 22.218 1.782 0.861 0.901 1.000 0.833 CB 1.380 Z: 15 33.372 2.039 1.120 0.877 1.000 0.714 CB 1.498 15 residues pruned to eliminate duplicates Z: 20 11.538 2.024 0.449 0.558 0.842 0.579 CB 1.013 20 residues pruned to eliminate duplicates Z: 14 26.350 1.798 1.358 0.892 0.923 0.615 CB 1.342 14 residues pruned to eliminate duplicates Z: 12 13.220 1.982 1.059 0.411 0.727 0.545 CB 1.474 Z: 13 20.963 1.906 0.763 0.871 0.917 0.667 CB 1.434 15 residues pruned to eliminate duplicates Z: 15 23.736 1.858 0.777 0.816 1.000 0.714 CB 1.460 14 residues pruned to eliminate duplicates Z: 10 28.488 2.114 1.380 0.860 1.000 0.778 CB 1.388 12 residues pruned to eliminate duplicates Z: 10 17.554 1.882 0.617 0.833 0.889 0.778 O 1.623 11 residues pruned to eliminate duplicates Z: 7 4.882 1.909 0.762 0.518 0.833 0.667 CB 0.699 7 residues pruned to eliminate duplicates Z: 9 11.424 1.802 0.789 0.833 0.750 0.750 CB 1.254 9 residues pruned to eliminate duplicates Z: 11 20.586 1.998 0.945 0.874 0.900 0.900 CB 1.354 11 residues pruned to eliminate duplicates Z: 6 7.097 2.116 0.815 0.494 0.600 0.600 CB 1.385 Z: 15 17.696 2.070 0.867 0.605 0.786 0.429 CB 1.410 15 residues pruned to eliminate duplicates Z: 16 13.870 1.970 1.194 0.442 0.800 0.533 CB 1.099 13 residues pruned to eliminate duplicates Z: 13 16.608 1.828 1.015 0.488 0.833 0.750 N 1.580 Z: 11 10.500 2.005 0.524 0.434 0.800 0.500 CB 1.453 11 residues pruned to eliminate duplicates Z: 14 20.091 1.874 0.729 0.754 0.923 0.692 CB 1.485 14 residues pruned to eliminate duplicates Z: 23 21.766 1.950 0.849 0.534 0.818 0.591 CB 1.521 19 residues pruned to eliminate duplicates Z: 25 20.550 2.057 1.107 0.510 0.792 0.417 CB 1.211 26 residues pruned to eliminate duplicates Z: 40 25.932 1.891 0.862 0.463 0.846 0.538 CB 1.447 38 residues pruned to eliminate duplicates Z: 15 17.204 1.775 0.887 0.750 0.857 0.714 CB 1.282 15 residues pruned to eliminate duplicates Z: 12 6.824 1.925 0.661 0.406 0.636 0.455 CB 1.117 Z: 15 28.842 1.914 1.382 0.882 0.929 0.500 CB 1.318 15 residues pruned to eliminate duplicates Z: 29 26.048 2.096 1.085 0.509 0.857 0.429 CB 1.302 17 residues pruned to eliminate duplicates Z: 13 19.530 1.928 0.915 0.876 1.000 0.833 CB 1.109 13 residues pruned to eliminate duplicates Z: 12 22.691 2.036 0.766 0.887 1.000 0.636 CB 1.372 12 residues pruned to eliminate duplicates Z: 11 21.806 1.821 0.978 0.896 0.900 0.600 O 1.524 11 residues pruned to eliminate duplicates Z: 7 5.814 1.786 0.389 0.397 0.833 0.333 CB 1.281 Z: 31 19.092 1.920 0.824 0.408 0.800 0.500 CB 1.370 31 residues pruned to eliminate duplicates Z: 10 5.298 1.945 0.676 0.878 0.889 0.556 CB 0.442 Z: 8 5.370 1.652 0.618 0.449 0.714 0.429 CB 1.121 8 residues pruned to eliminate duplicates Z: 10 4.856 1.806 0.169 0.561 0.778 0.667 CB 0.929 10 residues pruned to eliminate duplicates Z: 12 20.184 1.860 0.829 0.888 1.000 0.909 CB 1.289 Z: 38 31.107 1.953 0.815 0.600 0.919 0.676 CB 1.428 38 residues pruned to eliminate duplicates Z: 17 33.331 1.816 1.539 0.891 0.938 0.562 N 1.386 17 residues pruned to eliminate duplicates Z: 43 19.328 1.938 0.873 0.436 0.738 0.429 CB 1.190 43 residues pruned to eliminate duplicates Z: 13 11.060 1.988 1.278 0.556 0.667 0.417 CB 1.002 13 residues pruned to eliminate duplicates Z: 30 20.942 1.881 0.670 0.503 0.897 0.517 CB 1.377 22 residues pruned to eliminate duplicates Z: 21 20.276 2.098 0.675 0.502 0.850 0.600 CB 1.515 21 residues pruned to eliminate duplicates Z: 7 15.433 1.736 0.845 0.853 1.000 0.833 N 1.454 7 residues pruned to eliminate duplicates Z: 13 14.046 1.856 0.564 0.738 0.750 0.583 CB 1.505 13 residues pruned to eliminate duplicates Z: 7 10.651 1.606 0.575 0.813 1.000 0.667 CA 1.309 7 residues pruned to eliminate duplicates Z: 14 15.374 1.643 0.806 0.822 0.846 0.769 CB 1.285 14 residues pruned to eliminate duplicates Z: 55 31.214 2.031 0.830 0.489 0.944 0.611 CB 1.224 48 residues pruned to eliminate duplicates Z: 6 9.605 1.800 0.427 0.756 0.800 0.600 O 1.665 6 residues pruned to eliminate duplicates Z: 12 22.356 1.890 0.814 0.898 1.000 0.818 O 1.406 12 residues pruned to eliminate duplicates Z: 8 9.636 1.789 0.787 0.664 0.714 0.714 CB 1.370 8 residues pruned to eliminate duplicates Z: 16 12.295 1.886 0.714 0.340 0.867 0.533 CB 1.349 14 residues pruned to eliminate duplicates Z: 6 7.118 1.759 0.985 0.533 0.800 0.600 CB 1.103 6 residues pruned to eliminate duplicates Z: 7 10.842 1.791 0.345 0.872 0.833 0.833 N 1.607 7 residues pruned to eliminate duplicates Z: 8 8.551 1.800 1.181 0.838 1.000 0.714 CB 0.615 5 residues pruned to eliminate duplicates Z: 11 12.319 2.073 0.757 0.510 0.800 0.700 CB 1.324 5 residues pruned to eliminate duplicates Z: 17 17.606 1.687 0.735 0.772 0.875 0.688 CB 1.351 17 residues pruned to eliminate duplicates Z: 12 22.227 2.050 0.910 0.909 1.000 0.818 CB 1.215 12 residues pruned to eliminate duplicates Z: 13 8.889 1.868 0.760 0.780 0.750 0.500 CB 0.813 13 residues pruned to eliminate duplicates Z: 8 11.731 1.930 0.823 0.597 0.714 0.714 CB 1.609 10 residues pruned to eliminate duplicates Z: 15 22.024 1.790 0.975 0.784 0.857 0.714 CB 1.513 15 residues pruned to eliminate duplicates Z: 8 8.974 1.902 0.558 0.572 1.000 0.714 CB 1.068 8 residues pruned to eliminate duplicates Z: 12 21.879 1.952 0.840 0.891 1.000 0.818 CB 1.320 12 residues pruned to eliminate duplicates Z: 10 10.786 1.757 1.104 0.396 0.889 0.333 CB 1.221 10 residues pruned to eliminate duplicates Z: 7 5.024 1.723 0.297 0.248 0.833 0.667 CB 1.471 Z: 9 19.086 2.044 0.474 0.882 1.000 1.000 CA 1.621 9 residues pruned to eliminate duplicates Z: 10 12.462 2.061 0.407 0.888 1.000 1.000 CB 1.032 10 residues pruned to eliminate duplicates Z: 7 4.119 1.639 0.203 0.323 0.833 0.500 CB 1.243 Z: 11 11.599 2.041 0.683 0.851 1.000 0.700 CB 0.790 11 residues pruned to eliminate duplicates Z: 27 22.459 1.898 0.927 0.496 0.846 0.538 N 1.429 27 residues pruned to eliminate duplicates Z: 13 20.115 1.957 0.657 0.876 1.000 0.917 CB 1.301 14 residues pruned to eliminate duplicates Z: 37 26.085 2.074 1.069 0.483 0.806 0.528 CB 1.279 48 residues pruned to eliminate duplicates Z: 18 18.385 1.964 0.926 0.423 0.882 0.588 CB 1.448 9 residues pruned to eliminate duplicates Z: 37 30.313 1.961 0.850 0.567 0.889 0.611 CB 1.468 37 residues pruned to eliminate duplicates Z: 6 10.659 1.715 1.128 0.727 0.800 0.800 CB 1.330 7 1.983 1.488 0.199 0.272 0.667 0.333 CB 0.882 ? Z: 16 36.606 2.006 1.100 0.890 1.000 0.733 CB 1.615 23 residues pruned to eliminate duplicates Z: 13 22.673 1.750 0.832 0.844 1.000 0.833 O 1.519 13 residues pruned to eliminate duplicates Z: 11 13.525 1.975 0.848 0.504 0.900 0.700 CB 1.297 11 residues pruned to eliminate duplicates Z: 9 15.063 1.953 1.292 0.294 0.875 0.625 N 1.713 9 residues pruned to eliminate duplicates 7 1.780 1.844 0.421 0.360 0.500 0.500 CB 0.645 ? Z: 16 8.859 1.904 0.641 0.324 0.667 0.400 CB 1.333 6 residues pruned to eliminate duplicates Z: 14 22.034 1.859 0.989 0.828 0.923 0.769 CA 1.348 14 residues pruned to eliminate duplicates Z: 6 3.289 1.793 0.477 0.285 0.600 0.400 CB 1.179 Z: 10 14.035 1.986 0.849 0.528 0.889 0.778 CB 1.394 10 residues pruned to eliminate duplicates Z: 15 20.755 1.848 0.872 0.772 1.000 0.786 CB 1.261 15 residues pruned to eliminate duplicates Z: 12 19.684 1.780 0.882 0.869 0.909 0.727 CB 1.423 12 residues pruned to eliminate duplicates Z: 10 3.033 1.560 0.374 0.190 0.778 0.333 CB 0.879 Z: 8 16.987 1.944 0.566 0.880 1.000 0.857 CB 1.528 8 residues pruned to eliminate duplicates Z: 30 20.690 1.935 0.810 0.440 0.828 0.517 CB 1.410 30 residues pruned to eliminate duplicates Z: 12 17.234 1.964 0.738 0.900 1.000 0.818 CB 1.087 12 residues pruned to eliminate duplicates Z: 10 11.751 1.831 0.696 0.642 0.778 0.444 O 1.420 10 residues pruned to eliminate duplicates Z: 7 13.539 1.693 0.642 0.820 1.000 0.500 N 1.506 7 residues pruned to eliminate duplicates Z: 12 23.987 2.045 0.857 0.903 1.000 1.000 CB 1.358 12 residues pruned to eliminate duplicates Z: 7 10.501 1.694 0.892 0.777 0.833 0.667 CB 1.258 7 residues pruned to eliminate duplicates Z: 6 3.871 1.679 0.635 0.294 0.600 0.400 N 1.324 Z: 13 21.573 2.012 0.631 0.872 0.917 0.833 CA 1.510 13 residues pruned to eliminate duplicates Z: 6 15.139 1.863 0.599 0.853 1.000 0.600 CA 1.680 6 residues pruned to eliminate duplicates Z: 6 12.034 1.862 0.641 0.833 0.800 0.800 O 1.652 6 residues pruned to eliminate duplicates Z: 8 7.433 1.711 0.765 0.685 0.857 0.714 CB 0.917 8 residues pruned to eliminate duplicates Z: 9 13.667 1.768 0.661 0.907 1.000 1.000 CB 1.169 8 residues pruned to eliminate duplicates Z: 8 10.019 1.765 0.804 0.382 1.000 0.714 N 1.349 Z: 14 22.210 2.015 0.865 0.731 0.846 0.692 CB 1.574 16 residues pruned to eliminate duplicates Z: 12 24.452 2.147 1.151 0.856 0.909 0.818 CB 1.295 12 residues pruned to eliminate duplicates Z: 7 3.803 1.513 1.067 0.253 0.667 0.333 CB 0.989 Z: 6 8.915 1.608 0.695 0.736 1.000 0.400 O 1.183 Z: 10 10.446 1.873 0.554 0.872 1.000 0.889 CB 0.872 10 residues pruned to eliminate duplicates Z: 6 2.350 1.698 0.757 0.298 0.400 0.400 CB 1.104 Z: 6 3.497 1.652 0.331 0.317 0.800 0.600 CB 1.088 6 residues pruned to eliminate duplicates Z: 10 6.887 1.810 0.389 0.454 0.889 0.667 CB 1.077 Z: 9 24.470 1.977 1.023 0.898 1.000 0.500 CB 1.547 9 residues pruned to eliminate duplicates Z: 24 18.145 1.974 0.439 0.669 0.870 0.652 CB 1.311 24 residues pruned to eliminate duplicates Z: 7 2.059 1.804 0.971 0.386 0.500 0.333 CB 0.534 Z: 10 3.448 1.478 0.524 0.273 0.556 0.333 CB 1.188 Z: 14 19.821 1.985 1.008 0.435 0.923 0.615 CB 1.598 14 residues pruned to eliminate duplicates Z: 11 4.354 1.564 0.511 0.229 0.700 0.300 CB 1.142 3 residues pruned to eliminate duplicates Z: 10 5.188 1.870 0.440 0.384 0.667 0.667 CB 1.089 Z: 33 17.633 1.860 0.685 0.490 0.812 0.500 CB 1.237 33 residues pruned to eliminate duplicates Z: 11 21.893 1.860 1.088 0.818 0.900 0.700 CB 1.503 11 residues pruned to eliminate duplicates Z: 8 3.601 1.161 0.666 0.703 0.857 0.571 N 0.683 Z: 7 4.424 1.577 1.106 0.263 0.833 0.167 CB 0.855 Z: 10 11.620 2.001 0.402 0.546 1.000 0.778 CB 1.320 13 residues pruned to eliminate duplicates Z: 12 4.713 1.806 0.256 0.222 0.636 0.364 CB 1.363 Z: 7 10.607 1.932 0.728 0.706 0.833 0.667 CB 1.291 6 residues pruned to eliminate duplicates Z: 6 3.160 1.735 -0.035 0.359 0.800 0.400 CB 1.228 Z: 9 9.232 1.916 0.558 0.370 0.875 0.250 CB 1.436 9 residues pruned to eliminate duplicates Z: 11 2.986 1.550 0.180 0.327 0.700 0.500 CB 0.891 Z: 11 15.107 1.810 0.938 0.858 0.800 0.300 CB 1.254 11 residues pruned to eliminate duplicates Z: 18 8.216 1.760 0.418 0.501 0.706 0.176 CB 1.131 18 residues pruned to eliminate duplicates Z: 11 12.229 1.854 0.870 0.432 0.800 0.500 CB 1.497 11 residues pruned to eliminate duplicates Z: 11 11.941 1.796 0.591 0.886 1.000 0.800 CB 0.953 11 residues pruned to eliminate duplicates Z: 43 23.905 1.980 0.925 0.367 0.881 0.429 CB 1.268 43 residues pruned to eliminate duplicates Z: 8 10.737 1.737 0.619 0.718 0.857 0.714 CB 1.382 8 residues pruned to eliminate duplicates Z: 6 3.215 1.164 0.869 0.596 0.800 0.400 CA 0.754 Z: 8 6.521 2.011 0.163 0.500 0.857 0.714 CB 1.230 8 residues pruned to eliminate duplicates Z: 13 9.688 1.933 0.874 0.401 0.833 0.667 CB 1.028 13 residues pruned to eliminate duplicates Z: 12 13.792 1.952 0.637 0.548 0.909 0.636 CB 1.367 12 residues pruned to eliminate duplicates Z: 8 10.251 1.880 0.824 0.808 0.857 0.571 CB 1.008 8 residues pruned to eliminate duplicates Z: 15 16.043 1.784 0.657 0.752 0.929 0.643 CB 1.248 15 residues pruned to eliminate duplicates Z: 7 6.530 1.739 0.058 0.558 1.000 0.833 CB 1.369 Z: 6 8.483 1.409 0.843 0.710 1.000 0.400 O 1.207 Z: 6 4.552 1.536 0.622 0.506 0.800 0.600 CB 1.016 Z: 10 6.958 1.746 0.323 0.546 0.889 0.778 CB 1.080 10 residues pruned to eliminate duplicates Z: 12 19.428 1.863 1.002 0.869 0.909 0.818 CB 1.262 12 residues pruned to eliminate duplicates Z: 6 2.056 1.571 0.259 0.302 0.600 0.600 CB 0.966 Z: 19 17.735 1.899 0.748 0.602 0.833 0.667 CB 1.372 15 residues pruned to eliminate duplicates Z: 6 3.370 1.630 -0.102 0.459 1.000 0.400 CB 1.074 Z: 12 13.528 1.912 0.915 0.496 0.818 0.455 CB 1.367 12 residues pruned to eliminate duplicates 6 1.989 1.431 0.211 0.388 0.600 0.600 N 0.963 ? Z: 11 19.694 1.848 0.772 0.904 1.000 0.900 O 1.355 11 residues pruned to eliminate duplicates Z: 22 19.328 2.019 0.832 0.441 0.810 0.381 CB 1.498 22 residues pruned to eliminate duplicates Z: 11 23.247 1.955 0.847 0.859 1.000 0.900 CA 1.497 11 residues pruned to eliminate duplicates 6 1.879 1.114 0.768 0.461 1.000 0.800 CB 0.444 ? Z: 10 8.049 1.807 0.824 0.304 0.889 0.333 CB 1.139 6 residues pruned to eliminate duplicates Z: 8 5.967 1.293 0.882 0.634 0.857 0.571 CB 0.954 Z: 6 2.733 1.512 0.555 0.410 0.800 0.400 O 0.714 247 residues left after pruning, divided into chains as follows: A: 21 B: 25 C: 34 D: 7 E: 7 F: 77 G: 22 H: 54 CC for partial structure against native data = 35.76 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.849, Connect. = 0.720 for dens.mod. cycle 1 = 0.300, Contrast = 1.000, Connect. = 0.754 for dens.mod. cycle 2 = 0.300, Contrast = 1.175, Connect. = 0.776 for dens.mod. cycle 3 = 0.300, Contrast = 1.205, Connect. = 0.776 for dens.mod. cycle 4 = 0.300, Contrast = 1.226, Connect. = 0.777 for dens.mod. cycle 5 = 0.300, Contrast = 1.230, Connect. = 0.777 for dens.mod. cycle 6 = 0.300, Contrast = 1.234, Connect. = 0.777 for dens.mod. cycle 7 = 0.300, Contrast = 1.231, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 1.228, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 1.222, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1583 peaks > 0.5 sigma used to seed fragment search Space for about 779 unique residues taking solvent into account 263 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 41.506 2.151 1.128 0.941 1.000 0.812 CB 1.574 B: 13 30.336 2.169 1.172 0.918 1.000 1.000 CB 1.312 C: 14 20.931 1.890 0.834 0.872 1.000 0.769 CB 1.221 D: 14 26.291 2.175 0.899 0.902 1.000 0.615 CB 1.259 13 residues pruned to eliminate duplicates E: 9 21.763 2.180 0.458 0.835 1.000 0.875 CA 1.813 F: 17 49.817 2.224 1.171 0.924 1.000 0.812 CB 1.812 17 residues pruned to eliminate duplicates G: 11 20.583 2.080 0.989 0.851 0.900 0.500 CB 1.293 11 residues pruned to eliminate duplicates H: 13 26.670 2.170 0.936 0.926 1.000 0.833 CB 1.285 13 residues pruned to eliminate duplicates I: 9 13.425 1.997 0.497 0.835 1.000 0.875 CB 1.190 J: 17 16.548 2.135 0.794 0.382 0.875 0.625 CB 1.400 K: 10 29.627 2.422 1.153 0.860 0.778 0.667 CB 1.790 L: 8 20.977 2.277 0.528 0.826 1.000 0.857 CB 1.719 8 residues pruned to eliminate duplicates M: 17 40.875 2.155 1.337 0.877 0.875 0.625 N 1.684 17 residues pruned to eliminate duplicates N: 21 18.614 2.205 0.502 0.635 0.900 0.750 CB 1.231 14 residues pruned to eliminate duplicates O: 14 20.352 2.226 0.395 0.895 1.000 0.846 CB 1.303 14 residues pruned to eliminate duplicates P: 13 29.389 2.120 1.030 0.823 1.000 0.667 CB 1.490 13 residues pruned to eliminate duplicates Q: 13 25.730 2.095 1.126 0.868 1.000 0.500 CB 1.219 13 residues pruned to eliminate duplicates R: 27 24.570 2.177 0.700 0.459 0.962 0.769 CB 1.411 14 residues pruned to eliminate duplicates S: 29 21.357 2.186 0.683 0.506 0.821 0.464 CB 1.328 23 residues pruned to eliminate duplicates T: 41 26.749 2.054 0.698 0.465 0.900 0.625 CB 1.396 36 residues pruned to eliminate duplicates U: 11 32.097 2.243 1.206 0.899 0.900 0.600 CB 1.629 10 residues pruned to eliminate duplicates V: 24 27.660 2.164 1.046 0.624 0.957 0.565 CB 1.212 27 residues pruned to eliminate duplicates W: 9 20.794 2.029 0.721 0.876 1.000 0.875 CB 1.530 9 residues pruned to eliminate duplicates X: 63 36.791 2.037 0.703 0.568 0.887 0.645 CB 1.422 Y: 13 24.977 2.019 0.973 0.813 1.000 0.750 CB 1.379 13 residues pruned to eliminate duplicates Z: 46 26.474 2.057 0.773 0.441 0.867 0.533 CB 1.327 35 residues pruned to eliminate duplicates Z: 16 45.489 2.302 1.005 0.898 0.933 0.867 CA 1.951 16 residues pruned to eliminate duplicates Z: 13 23.177 2.031 0.940 0.785 0.917 0.667 CB 1.442 12 residues pruned to eliminate duplicates Z: 22 19.715 2.197 0.433 0.644 0.952 0.619 CB 1.255 22 residues pruned to eliminate duplicates Z: 16 47.860 2.237 1.137 0.901 1.000 0.867 CB 1.845 16 residues pruned to eliminate duplicates Z: 13 25.523 2.178 1.030 0.887 1.000 1.000 CB 1.201 12 residues pruned to eliminate duplicates Z: 12 21.118 2.277 0.510 0.904 1.000 1.000 CB 1.319 12 residues pruned to eliminate duplicates Z: 14 32.347 2.224 0.893 0.896 1.000 0.923 CB 1.527 15 residues pruned to eliminate duplicates Z: 17 41.591 2.220 0.808 0.910 1.000 0.875 CB 1.837 17 residues pruned to eliminate duplicates Z: 15 16.000 1.776 0.687 0.770 0.929 0.714 CB 1.211 15 residues pruned to eliminate duplicates Z: 14 3.202 1.754 0.145 0.322 0.615 0.462 N 0.874 Z: 16 47.022 2.262 1.123 0.911 1.000 0.800 CB 1.792 16 residues pruned to eliminate duplicates Z: 27 23.814 2.224 0.822 0.501 0.846 0.423 CB 1.360 29 residues pruned to eliminate duplicates Z: 10 21.928 2.264 0.801 0.512 1.000 0.667 CB 1.772 10 residues pruned to eliminate duplicates Z: 14 32.002 2.234 0.767 0.882 1.000 0.769 CB 1.626 14 residues pruned to eliminate duplicates Z: 10 14.633 2.052 0.301 0.889 1.000 0.778 CB 1.316 10 residues pruned to eliminate duplicates Z: 58 31.744 2.005 0.785 0.501 0.860 0.509 CB 1.365 58 residues pruned to eliminate duplicates Z: 58 32.158 2.193 0.717 0.456 0.912 0.632 CB 1.297 48 residues pruned to eliminate duplicates Z: 16 44.633 2.171 1.388 0.932 0.933 0.467 CB 1.664 16 residues pruned to eliminate duplicates Z: 9 16.551 2.144 0.179 0.832 1.000 0.875 CA 1.738 9 residues pruned to eliminate duplicates Z: 16 23.857 2.176 0.844 0.609 0.867 0.733 CB 1.598 16 residues pruned to eliminate duplicates Z: 47 33.386 2.110 0.700 0.468 0.913 0.543 CB 1.553 47 residues pruned to eliminate duplicates Z: 13 26.566 1.984 0.936 0.929 1.000 0.833 CB 1.397 13 residues pruned to eliminate duplicates Z: 20 15.174 1.826 0.783 0.382 0.789 0.474 CB 1.536 19 residues pruned to eliminate duplicates Z: 12 20.133 1.992 0.493 0.912 1.000 1.000 CB 1.446 12 residues pruned to eliminate duplicates Z: 14 23.745 1.964 1.010 0.802 0.923 0.692 CB 1.389 14 residues pruned to eliminate duplicates Z: 6 15.890 2.076 0.310 0.866 1.000 1.000 O 1.912 6 residues pruned to eliminate duplicates Z: 17 9.679 2.046 0.421 0.386 0.812 0.500 CB 1.156 18 residues pruned to eliminate duplicates Z: 13 24.494 2.138 0.971 0.878 1.000 0.833 CB 1.218 13 residues pruned to eliminate duplicates Z: 12 24.001 1.861 0.807 0.898 1.000 0.818 CB 1.539 12 residues pruned to eliminate duplicates Z: 34 35.602 2.226 0.917 0.561 0.909 0.636 CB 1.507 17 residues pruned to eliminate duplicates Z: 36 27.578 2.168 0.747 0.487 0.829 0.629 CB 1.505 36 residues pruned to eliminate duplicates Z: 38 29.279 2.187 0.884 0.386 0.838 0.622 CB 1.573 38 residues pruned to eliminate duplicates Z: 7 2.955 1.475 0.554 0.399 0.667 0.500 N 0.879 Z: 10 18.708 2.317 0.704 0.806 0.778 0.556 CB 1.555 10 residues pruned to eliminate duplicates Z: 13 24.748 2.185 0.963 0.931 1.000 1.000 CB 1.164 13 residues pruned to eliminate duplicates Z: 6 19.479 1.978 0.980 0.790 1.000 0.800 O 1.725 Z: 7 14.283 2.019 0.621 0.766 0.833 0.667 O 1.689 7 residues pruned to eliminate duplicates Z: 51 32.754 2.119 0.788 0.561 0.940 0.660 CB 1.225 33 residues pruned to eliminate duplicates Z: 16 52.225 2.231 1.255 0.940 1.000 0.867 CB 1.861 18 residues pruned to eliminate duplicates Z: 14 29.755 2.146 1.137 0.926 0.923 0.692 CB 1.367 14 residues pruned to eliminate duplicates Z: 6 11.413 1.857 0.623 0.834 0.800 0.800 N 1.587 6 residues pruned to eliminate duplicates Z: 30 19.856 2.095 0.836 0.410 0.862 0.552 CB 1.222 22 residues pruned to eliminate duplicates Z: 7 3.271 1.695 0.726 0.244 0.667 0.500 CB 0.920 Z: 37 30.428 2.016 0.705 0.612 0.889 0.639 CB 1.493 37 residues pruned to eliminate duplicates Z: 11 22.374 2.186 0.656 0.861 1.000 0.800 CB 1.436 11 residues pruned to eliminate duplicates Z: 16 41.367 2.237 0.996 0.871 0.933 0.800 CA 1.869 16 residues pruned to eliminate duplicates Z: 7 6.832 1.609 0.803 0.611 0.667 0.500 CB 1.298 7 residues pruned to eliminate duplicates Z: 6 9.598 2.212 0.495 0.443 0.800 0.800 CB 1.720 6 residues pruned to eliminate duplicates Z: 14 26.006 1.896 0.950 0.917 0.923 0.769 CB 1.491 14 residues pruned to eliminate duplicates Z: 13 23.292 2.001 0.770 0.867 1.000 0.833 CB 1.389 13 residues pruned to eliminate duplicates Z: 14 27.325 1.966 0.855 0.874 1.000 0.846 CB 1.512 22 residues pruned to eliminate duplicates Z: 85 35.900 1.991 0.761 0.496 0.845 0.500 CB 1.327 97 residues pruned to eliminate duplicates Z: 18 20.815 1.943 1.001 0.843 0.882 0.882 CB 1.095 18 residues pruned to eliminate duplicates Z: 10 6.866 1.893 0.416 0.426 0.889 0.444 CB 1.037 Z: 23 15.417 2.019 0.867 0.419 0.818 0.364 CB 1.160 23 residues pruned to eliminate duplicates Z: 11 10.632 2.102 0.512 0.822 0.900 0.700 CB 0.889 11 residues pruned to eliminate duplicates Z: 14 32.728 2.222 0.893 0.925 1.000 1.000 CB 1.514 13 residues pruned to eliminate duplicates Z: 34 20.838 2.036 0.771 0.372 0.909 0.485 CB 1.270 34 residues pruned to eliminate duplicates Z: 16 48.523 2.187 1.339 0.920 1.000 0.667 CB 1.725 16 residues pruned to eliminate duplicates Z: 26 26.034 2.240 0.849 0.486 0.840 0.480 CB 1.518 27 residues pruned to eliminate duplicates Z: 12 14.319 1.943 0.430 0.835 0.909 0.727 O 1.280 12 residues pruned to eliminate duplicates Z: 36 21.547 2.122 0.683 0.495 0.743 0.543 CB 1.380 34 residues pruned to eliminate duplicates Z: 12 32.751 2.298 1.303 0.926 1.000 1.000 CB 1.308 13 residues pruned to eliminate duplicates Z: 48 27.401 2.093 0.662 0.564 0.894 0.660 CB 1.209 48 residues pruned to eliminate duplicates Z: 43 19.276 2.039 0.676 0.481 0.833 0.619 CB 1.064 43 residues pruned to eliminate duplicates Z: 20 18.873 1.990 1.056 0.378 0.789 0.526 CB 1.527 20 residues pruned to eliminate duplicates Z: 12 19.171 2.041 0.503 0.823 0.909 0.818 CB 1.568 12 residues pruned to eliminate duplicates Z: 19 18.861 1.963 0.763 0.564 0.944 0.778 CB 1.278 19 residues pruned to eliminate duplicates Z: 20 21.639 2.207 0.933 0.291 0.895 0.632 CB 1.644 20 residues pruned to eliminate duplicates Z: 7 8.488 1.605 0.570 0.540 1.000 0.333 C 1.322 Z: 28 25.026 2.169 0.833 0.511 0.889 0.593 CB 1.348 27 residues pruned to eliminate duplicates Z: 6 3.716 2.037 0.455 0.418 1.000 0.800 CB 0.611 6 residues pruned to eliminate duplicates Z: 14 21.396 1.842 1.039 0.756 0.846 0.615 CB 1.486 14 residues pruned to eliminate duplicates Z: 56 33.454 2.164 0.668 0.577 0.927 0.745 CB 1.251 56 residues pruned to eliminate duplicates Z: 17 39.794 2.186 0.756 0.913 1.000 1.000 CB 1.835 17 residues pruned to eliminate duplicates Z: 14 21.249 1.890 0.864 0.833 0.923 0.692 CB 1.359 14 residues pruned to eliminate duplicates Z: 14 12.036 2.043 0.547 0.366 0.846 0.462 CB 1.442 14 residues pruned to eliminate duplicates Z: 11 4.676 1.755 0.745 0.267 0.700 0.300 CB 0.900 Z: 12 23.115 2.017 0.595 0.888 1.000 0.909 CB 1.560 12 residues pruned to eliminate duplicates Z: 11 4.992 1.806 0.824 0.401 0.500 0.200 CB 1.064 Z: 16 14.623 1.979 0.599 0.390 0.933 0.667 CB 1.437 6 residues pruned to eliminate duplicates Z: 75 45.203 2.173 0.776 0.577 0.932 0.676 CB 1.356 86 residues pruned to eliminate duplicates Z: 15 17.935 1.716 0.699 0.796 0.857 0.571 CB 1.480 15 residues pruned to eliminate duplicates Z: 10 21.464 2.014 0.552 0.905 1.000 0.889 CB 1.628 10 residues pruned to eliminate duplicates Z: 15 21.652 2.076 0.626 0.910 0.929 0.929 CB 1.309 15 residues pruned to eliminate duplicates Z: 12 22.781 2.012 0.666 0.907 1.000 0.909 CB 1.456 12 residues pruned to eliminate duplicates Z: 29 28.231 1.961 0.979 0.532 0.857 0.607 CB 1.554 29 residues pruned to eliminate duplicates Z: 12 25.422 2.300 0.837 0.882 1.000 0.909 CB 1.312 12 residues pruned to eliminate duplicates Z: 33 26.468 2.190 0.583 0.546 0.906 0.500 CB 1.425 35 residues pruned to eliminate duplicates Z: 11 20.236 2.008 0.713 0.865 0.900 0.800 CB 1.515 11 residues pruned to eliminate duplicates Z: 7 17.588 2.091 0.855 0.860 1.000 0.833 CB 1.361 8 residues pruned to eliminate duplicates Z: 21 14.451 1.903 0.702 0.447 0.700 0.450 CB 1.504 21 residues pruned to eliminate duplicates Z: 14 22.776 1.869 0.867 0.872 0.923 0.846 CB 1.429 14 residues pruned to eliminate duplicates Z: 11 21.211 2.038 0.571 0.880 1.000 0.600 CB 1.519 11 residues pruned to eliminate duplicates Z: 7 4.176 1.721 0.993 0.334 0.500 0.167 CB 1.193 Z: 13 20.362 2.178 0.557 0.511 0.917 0.750 CB 1.869 13 residues pruned to eliminate duplicates Z: 75 43.250 2.170 0.758 0.565 0.905 0.649 CB 1.367 75 residues pruned to eliminate duplicates Z: 7 18.212 1.831 0.858 0.853 1.000 0.667 N 1.615 7 residues pruned to eliminate duplicates Z: 40 30.270 2.039 0.771 0.448 0.897 0.462 CB 1.578 40 residues pruned to eliminate duplicates Z: 15 5.602 1.539 0.857 0.215 0.714 0.429 CB 1.026 Z: 8 7.568 1.822 0.972 0.488 0.714 0.571 N 1.128 Z: 9 2.406 1.634 0.262 0.333 0.625 0.500 CB 0.793 Z: 17 17.629 2.211 0.841 0.552 0.688 0.375 CB 1.497 17 residues pruned to eliminate duplicates Z: 10 11.358 1.843 0.379 0.885 1.000 0.889 CB 1.076 10 residues pruned to eliminate duplicates Z: 40 14.630 1.917 0.574 0.359 0.744 0.410 CB 1.217 40 residues pruned to eliminate duplicates Z: 14 19.932 1.846 1.060 0.847 1.000 0.846 CB 1.079 14 residues pruned to eliminate duplicates Z: 15 26.045 2.078 1.026 0.856 0.929 0.500 CB 1.313 15 residues pruned to eliminate duplicates Z: 13 23.976 1.906 0.943 0.890 1.000 0.667 CB 1.345 13 residues pruned to eliminate duplicates Z: 12 17.617 2.019 0.778 0.829 0.727 0.636 CB 1.531 12 residues pruned to eliminate duplicates Z: 9 27.964 2.420 0.674 0.879 1.000 1.000 CB 1.771 9 residues pruned to eliminate duplicates Z: 12 20.329 1.860 0.781 0.901 1.000 0.818 CB 1.321 12 residues pruned to eliminate duplicates Z: 6 8.496 1.907 0.859 0.748 0.800 0.600 CB 1.073 Z: 51 39.916 2.285 0.727 0.525 0.880 0.660 CB 1.586 51 residues pruned to eliminate duplicates Z: 6 9.636 1.886 0.320 0.759 1.000 1.000 CB 1.375 6 residues pruned to eliminate duplicates Z: 11 7.552 2.165 0.264 0.351 0.700 0.600 CB 1.464 10 residues pruned to eliminate duplicates Z: 13 17.744 2.011 0.604 0.827 0.917 0.833 CB 1.305 13 residues pruned to eliminate duplicates Z: 13 22.959 2.009 0.926 0.885 1.000 0.833 CB 1.237 13 residues pruned to eliminate duplicates Z: 7 9.209 2.085 0.983 0.855 1.000 0.667 CB 0.671 Z: 31 17.932 2.077 0.481 0.546 0.867 0.467 CB 1.175 31 residues pruned to eliminate duplicates Z: 49 24.712 2.025 0.765 0.446 0.771 0.458 CB 1.369 26 residues pruned to eliminate duplicates Z: 14 10.927 2.029 0.516 0.400 0.769 0.538 CB 1.423 14 residues pruned to eliminate duplicates Z: 8 2.848 1.578 0.292 0.247 0.714 0.571 CB 0.989 8 residues pruned to eliminate duplicates Z: 16 37.256 2.285 1.176 0.829 0.867 0.867 CB 1.680 16 residues pruned to eliminate duplicates Z: 14 16.256 1.892 1.023 0.842 0.846 0.615 CB 1.038 14 residues pruned to eliminate duplicates Z: 10 14.677 1.975 0.456 0.905 1.000 1.000 CB 1.211 Z: 12 22.703 1.977 0.832 0.881 0.909 0.636 CB 1.506 12 residues pruned to eliminate duplicates Z: 19 9.714 1.843 0.436 0.406 0.833 0.500 CB 1.146 19 residues pruned to eliminate duplicates Z: 11 22.915 2.005 0.704 0.860 1.000 0.900 CB 1.559 11 residues pruned to eliminate duplicates Z: 15 13.442 2.060 0.417 0.727 0.929 0.714 CB 1.080 15 residues pruned to eliminate duplicates Z: 38 21.702 2.020 0.784 0.349 0.811 0.541 CB 1.438 38 residues pruned to eliminate duplicates 6 1.515 1.696 0.036 0.465 0.600 0.600 CB 0.666 ? Z: 12 20.674 2.279 0.592 0.884 1.000 0.909 CB 1.241 12 residues pruned to eliminate duplicates Z: 8 7.311 1.757 0.530 0.362 0.857 0.286 CB 1.391 Z: 29 18.862 2.030 0.585 0.536 0.821 0.679 CB 1.302 29 residues pruned to eliminate duplicates Z: 10 8.282 1.756 0.721 0.518 0.778 0.444 CB 1.154 Z: 9 4.404 1.557 0.446 0.445 0.750 0.625 CB 0.975 Z: 13 26.940 2.055 1.108 0.827 0.917 0.750 CB 1.476 13 residues pruned to eliminate duplicates Z: 13 23.619 1.934 0.540 0.923 1.000 0.917 CB 1.609 13 residues pruned to eliminate duplicates 6 1.637 1.616 0.550 0.100 0.600 0.600 CB 0.812 ? Z: 16 12.731 1.864 0.699 0.390 0.867 0.467 CB 1.346 24 residues pruned to eliminate duplicates Z: 7 3.852 1.715 0.489 0.431 0.667 0.333 CB 0.992 Z: 10 9.697 2.068 0.580 0.416 0.778 0.556 CB 1.388 10 residues pruned to eliminate duplicates Z: 13 20.085 2.005 0.674 0.858 0.833 0.750 CB 1.527 13 residues pruned to eliminate duplicates Z: 7 5.649 1.980 1.534 0.774 0.667 0.500 CB 0.541 6 residues pruned to eliminate duplicates Z: 6 4.336 1.724 0.438 0.608 0.600 0.600 CB 1.176 6 1.732 1.850 0.360 0.384 0.600 0.600 CB 0.581 ? Z: 7 12.862 1.748 0.670 0.842 1.000 0.833 CB 1.340 Z: 14 19.078 1.888 0.838 0.883 1.000 0.538 CB 1.102 14 residues pruned to eliminate duplicates Z: 14 12.562 1.799 0.520 0.820 1.000 0.692 CB 0.966 14 residues pruned to eliminate duplicates Z: 11 18.197 2.034 0.538 0.856 0.900 0.800 CB 1.507 11 residues pruned to eliminate duplicates Z: 6 7.797 1.861 0.301 0.543 0.800 0.200 N 1.726 Z: 13 3.795 1.726 0.300 0.299 0.667 0.250 CB 0.917 Z: 6 3.770 1.734 0.200 0.450 0.600 0.600 CB 1.421 Z: 9 15.648 2.001 0.646 0.872 1.000 0.750 CB 1.224 8 residues pruned to eliminate duplicates Z: 12 23.042 1.853 1.089 0.912 1.000 0.818 CB 1.271 12 residues pruned to eliminate duplicates Z: 24 11.127 1.869 0.627 0.404 0.783 0.435 CB 1.078 24 residues pruned to eliminate duplicates Z: 12 15.483 2.070 0.612 0.885 1.000 0.909 CB 1.010 12 residues pruned to eliminate duplicates Z: 15 4.776 1.822 0.113 0.227 0.714 0.286 CB 1.212 Z: 6 9.772 1.846 0.603 0.671 0.800 0.600 CA 1.577 Z: 10 10.209 1.765 0.821 0.764 0.889 0.667 CB 0.942 10 residues pruned to eliminate duplicates Z: 11 17.655 1.798 0.992 0.827 0.900 0.500 CB 1.305 11 residues pruned to eliminate duplicates Z: 8 3.784 1.109 0.855 0.697 0.857 0.429 N 0.678 Z: 9 7.298 1.869 0.394 0.361 0.875 0.375 N 1.314 7 residues pruned to eliminate duplicates Z: 10 19.122 2.193 0.570 0.808 0.889 0.778 CB 1.593 10 residues pruned to eliminate duplicates Z: 7 3.905 1.871 0.505 0.326 0.667 0.500 CB 1.028 Z: 31 25.201 2.159 0.514 0.534 0.933 0.800 CB 1.458 64 residues pruned to eliminate duplicates Z: 19 11.105 1.830 0.718 0.344 0.722 0.389 CB 1.366 19 residues pruned to eliminate duplicates Z: 10 4.528 1.629 0.985 0.279 0.667 0.333 CB 0.898 Z: 11 34.094 2.073 1.343 0.917 1.000 0.900 CB 1.566 11 residues pruned to eliminate duplicates Z: 30 17.821 1.917 0.653 0.408 0.897 0.517 CB 1.284 30 residues pruned to eliminate duplicates Z: 26 36.162 2.247 1.113 0.517 0.920 0.440 CB 1.629 26 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 58 41.933 2.278 0.787 0.512 0.930 0.632 CB 1.450 58 residues pruned to eliminate duplicates Z: 18 27.838 2.331 0.784 0.670 0.882 0.647 CB 1.573 18 residues pruned to eliminate duplicates Z: 20 23.061 2.307 0.420 0.641 0.947 0.579 CB 1.493 20 residues pruned to eliminate duplicates Z: 42 25.195 2.178 0.819 0.326 0.854 0.488 CB 1.408 42 residues pruned to eliminate duplicates Z: 18 25.832 2.333 0.692 0.672 0.882 0.647 CB 1.535 18 residues pruned to eliminate duplicates Z: 15 20.740 2.203 0.815 0.734 0.929 0.786 CB 1.210 15 residues pruned to eliminate duplicates Z: 20 28.298 2.325 0.587 0.697 0.947 0.684 CB 1.551 20 residues pruned to eliminate duplicates Z: 35 26.469 2.230 0.683 0.499 0.882 0.588 CB 1.372 43 residues pruned to eliminate duplicates Z: 13 25.329 2.386 0.754 0.736 0.917 0.583 CB 1.542 13 residues pruned to eliminate duplicates Z: 57 36.344 2.249 0.832 0.482 0.857 0.518 CB 1.401 57 residues pruned to eliminate duplicates Z: 43 32.802 2.291 0.733 0.504 0.881 0.690 CB 1.441 43 residues pruned to eliminate duplicates Z: 35 22.737 2.224 0.576 0.501 0.824 0.647 CB 1.350 35 residues pruned to eliminate duplicates Z: 25 33.071 2.263 0.904 0.618 0.875 0.667 CB 1.602 25 residues pruned to eliminate duplicates Z: 31 21.043 2.192 0.807 0.497 0.767 0.600 CB 1.269 31 residues pruned to eliminate duplicates Z: 38 27.166 2.145 0.899 0.462 0.892 0.676 CB 1.277 38 residues pruned to eliminate duplicates Z: 33 22.801 2.229 0.637 0.438 0.812 0.531 CB 1.449 33 residues pruned to eliminate duplicates Z: 42 33.815 2.267 0.855 0.470 0.902 0.610 CB 1.434 42 residues pruned to eliminate duplicates Z: 10 14.988 2.090 1.007 0.434 0.889 0.556 CB 1.434 10 residues pruned to eliminate duplicates Z: 13 15.079 1.924 0.758 0.312 0.917 0.417 N 1.728 13 residues pruned to eliminate duplicates Z: 10 25.478 2.238 1.225 0.708 0.778 0.778 CB 1.815 10 residues pruned to eliminate duplicates Z: 14 14.129 2.121 0.685 0.647 0.769 0.538 CB 1.244 14 residues pruned to eliminate duplicates Z: 20 18.750 2.209 0.649 0.557 0.842 0.579 CB 1.327 20 residues pruned to eliminate duplicates Z: 12 21.933 2.294 1.175 0.693 0.818 0.545 CB 1.357 12 residues pruned to eliminate duplicates Z: 18 19.639 2.273 0.657 0.611 0.882 0.529 CB 1.290 18 residues pruned to eliminate duplicates Z: 24 18.517 2.103 0.682 0.431 0.783 0.348 CB 1.497 25 residues pruned to eliminate duplicates Z: 11 21.150 2.116 1.255 0.747 0.800 0.400 CB 1.404 11 residues pruned to eliminate duplicates Z: 20 25.580 2.266 0.950 0.563 0.895 0.474 CB 1.397 17 residues pruned to eliminate duplicates Z: 15 15.009 1.963 0.937 0.646 0.786 0.357 CB 1.172 15 residues pruned to eliminate duplicates Z: 23 23.253 2.144 1.006 0.477 0.818 0.545 CB 1.441 22 residues pruned to eliminate duplicates Z: 7 4.254 1.943 0.611 0.357 0.833 0.833 CB 0.776 7 residues pruned to eliminate duplicates Z: 19 22.221 2.243 0.842 0.486 1.000 0.556 CB 1.286 19 residues pruned to eliminate duplicates Z: 7 12.219 1.915 1.033 0.370 1.000 0.667 CB 1.473 7 residues pruned to eliminate duplicates Z: 28 27.164 2.263 0.832 0.480 0.852 0.444 CB 1.510 28 residues pruned to eliminate duplicates Z: 34 23.592 2.199 0.978 0.393 0.758 0.424 CB 1.396 29 residues pruned to eliminate duplicates Z: 9 6.635 1.928 0.702 0.424 0.625 0.250 CB 1.238 9 residues pruned to eliminate duplicates Z: 19 21.443 2.205 1.027 0.353 0.833 0.444 CB 1.591 19 residues pruned to eliminate duplicates Z: 20 16.420 2.141 0.773 0.263 0.842 0.368 CB 1.544 20 residues pruned to eliminate duplicates Z: 27 24.162 2.212 0.905 0.470 0.885 0.385 CB 1.310 29 residues pruned to eliminate duplicates Z: 17 48.120 2.231 1.085 0.873 1.000 0.688 CB 1.884 17 residues pruned to eliminate duplicates Z: 18 40.141 2.367 1.192 0.713 0.882 0.647 CB 1.754 18 residues pruned to eliminate duplicates Z: 22 33.653 2.311 0.995 0.578 0.952 0.762 CB 1.552 28 residues pruned to eliminate duplicates Z: 16 47.889 2.283 1.052 0.916 1.000 0.800 CB 1.864 18 residues pruned to eliminate duplicates Z: 17 44.995 2.242 1.073 0.835 0.938 0.812 CB 1.934 17 residues pruned to eliminate duplicates Z: 25 32.718 2.333 0.945 0.608 0.875 0.625 CB 1.518 25 residues pruned to eliminate duplicates Z: 23 36.151 2.370 1.060 0.645 0.864 0.818 CB 1.596 23 residues pruned to eliminate duplicates Z: 19 31.412 2.326 1.204 0.669 0.833 0.722 CB 1.482 19 residues pruned to eliminate duplicates Z: 19 35.924 2.294 1.105 0.670 0.944 0.722 CB 1.587 19 residues pruned to eliminate duplicates Z: 33 35.419 2.273 1.057 0.527 0.875 0.531 CB 1.490 33 residues pruned to eliminate duplicates Z: 16 44.409 2.347 1.505 0.809 0.933 0.600 CB 1.596 16 residues pruned to eliminate duplicates Z: 14 13.251 2.249 0.731 0.496 0.692 0.385 CB 1.369 14 residues pruned to eliminate duplicates Z: 32 34.151 2.286 1.007 0.548 0.839 0.548 CB 1.520 32 residues pruned to eliminate duplicates Z: 23 37.407 2.324 1.224 0.686 0.864 0.591 CB 1.507 23 residues pruned to eliminate duplicates Z: 47 36.249 2.285 0.812 0.566 0.913 0.587 CB 1.326 47 residues pruned to eliminate duplicates Z: 43 37.207 2.209 0.918 0.479 0.905 0.595 CB 1.529 43 residues pruned to eliminate duplicates Z: 35 26.471 2.197 0.743 0.447 0.912 0.500 CB 1.373 35 residues pruned to eliminate duplicates Z: 18 19.907 2.171 0.904 0.318 0.882 0.529 CB 1.618 18 residues pruned to eliminate duplicates Z: 24 22.758 2.143 1.026 0.294 0.870 0.435 CB 1.583 24 residues pruned to eliminate duplicates Z: 36 27.369 2.132 1.198 0.404 0.829 0.286 CB 1.318 36 residues pruned to eliminate duplicates Z: 32 37.683 2.247 1.059 0.482 0.935 0.613 CB 1.591 32 residues pruned to eliminate duplicates Z: 49 34.742 2.248 0.662 0.528 0.917 0.562 CB 1.424 49 residues pruned to eliminate duplicates Z: 29 24.073 2.193 0.839 0.440 0.857 0.393 CB 1.400 29 residues pruned to eliminate duplicates Z: 48 31.098 2.178 0.806 0.461 0.894 0.660 CB 1.343 48 residues pruned to eliminate duplicates Z: 24 12.568 2.113 0.479 0.365 0.783 0.522 CB 1.239 24 residues pruned to eliminate duplicates Z: 33 31.289 2.254 0.874 0.563 0.875 0.562 CB 1.407 33 residues pruned to eliminate duplicates Z: 18 19.594 2.215 0.796 0.343 0.941 0.471 CB 1.506 18 residues pruned to eliminate duplicates Z: 31 41.277 2.239 1.129 0.501 0.967 0.500 CB 1.634 32 residues pruned to eliminate duplicates Z: 6 21.711 2.120 0.839 0.821 1.000 0.800 CA 1.885 7 residues pruned to eliminate duplicates Z: 6 22.052 2.122 0.834 0.833 1.000 0.800 CA 1.902 6 residues pruned to eliminate duplicates Z: 7 12.974 1.941 0.899 0.656 0.833 0.500 CB 1.492 7 residues pruned to eliminate duplicates Z: 9 13.131 1.925 1.116 0.443 0.875 0.500 CB 1.382 9 residues pruned to eliminate duplicates Z: 13 17.688 2.028 0.971 0.548 0.917 0.500 CB 1.330 17 residues pruned to eliminate duplicates Z: 6 3.724 1.838 0.949 0.435 0.600 0.200 CB 0.829 6 residues pruned to eliminate duplicates Z: 13 9.439 1.953 1.043 0.302 0.750 0.167 CB 1.136 12 residues pruned to eliminate duplicates Z: 12 22.069 2.012 0.734 0.883 1.000 0.818 CB 1.379 18 residues pruned to eliminate duplicates Z: 14 20.946 1.945 0.905 0.668 1.000 0.692 CB 1.343 14 residues pruned to eliminate duplicates Z: 11 21.274 2.106 0.770 0.762 1.000 0.600 CB 1.429 11 residues pruned to eliminate duplicates Z: 11 23.816 2.101 0.926 0.900 1.000 0.800 CB 1.329 11 residues pruned to eliminate duplicates Z: 12 19.205 2.070 0.644 0.763 0.909 0.727 CB 1.481 12 residues pruned to eliminate duplicates Z: 22 12.872 1.897 0.462 0.499 0.810 0.476 CB 1.253 22 residues pruned to eliminate duplicates Z: 12 20.399 2.075 0.674 0.823 0.909 0.909 CB 1.473 12 residues pruned to eliminate duplicates Z: 14 18.111 2.038 0.696 0.678 0.769 0.769 CB 1.604 14 residues pruned to eliminate duplicates Z: 12 23.190 2.096 0.832 0.805 0.909 0.727 CB 1.535 12 residues pruned to eliminate duplicates Z: 11 24.548 2.111 0.766 0.859 1.000 0.600 CB 1.533 11 residues pruned to eliminate duplicates Z: 17 12.989 1.965 0.482 0.644 0.875 0.688 CB 1.114 17 residues pruned to eliminate duplicates Z: 11 10.068 2.045 0.472 0.479 1.000 0.700 CB 1.081 11 residues pruned to eliminate duplicates Z: 22 23.404 2.117 0.568 0.662 1.000 0.571 CB 1.324 22 residues pruned to eliminate duplicates Z: 19 10.801 2.136 0.339 0.450 0.833 0.500 CB 1.124 19 residues pruned to eliminate duplicates Z: 33 19.520 2.158 0.576 0.575 0.844 0.562 CB 1.119 33 residues pruned to eliminate duplicates Z: 11 11.464 2.048 0.450 0.538 1.000 0.600 CB 1.176 11 residues pruned to eliminate duplicates Z: 33 25.874 2.169 0.764 0.583 0.969 0.625 CB 1.139 33 residues pruned to eliminate duplicates Z: 24 15.322 2.130 0.562 0.594 0.826 0.522 CB 1.063 24 residues pruned to eliminate duplicates Z: 35 18.538 2.004 0.648 0.525 0.853 0.500 CB 1.101 35 residues pruned to eliminate duplicates Z: 29 19.555 2.064 0.674 0.569 0.893 0.679 CB 1.121 29 residues pruned to eliminate duplicates Z: 31 18.210 2.128 0.527 0.509 0.900 0.600 CB 1.127 31 residues pruned to eliminate duplicates Z: 36 22.646 2.086 0.658 0.641 0.886 0.600 CB 1.095 36 residues pruned to eliminate duplicates Z: 37 24.316 2.095 0.619 0.652 0.944 0.611 CB 1.099 37 residues pruned to eliminate duplicates Z: 17 13.457 2.088 0.590 0.457 0.875 0.562 CB 1.210 17 residues pruned to eliminate duplicates Z: 47 29.356 2.118 0.749 0.566 0.913 0.696 CB 1.201 47 residues pruned to eliminate duplicates Z: 9 10.011 1.997 0.486 0.383 1.000 0.500 CB 1.349 9 residues pruned to eliminate duplicates Z: 24 18.819 2.150 0.607 0.533 0.913 0.609 CB 1.204 24 residues pruned to eliminate duplicates Z: 44 28.639 2.204 0.561 0.560 0.907 0.721 CB 1.320 44 residues pruned to eliminate duplicates Z: 16 15.134 2.068 0.515 0.681 0.867 0.667 CB 1.218 16 residues pruned to eliminate duplicates Z: 33 25.842 2.185 0.643 0.577 0.906 0.625 CB 1.304 33 residues pruned to eliminate duplicates Z: 45 28.351 2.136 0.570 0.584 0.932 0.614 CB 1.262 45 residues pruned to eliminate duplicates Z: 33 21.152 2.208 0.480 0.550 0.875 0.625 CB 1.245 33 residues pruned to eliminate duplicates Z: 33 24.465 2.215 0.582 0.559 0.906 0.656 CB 1.285 33 residues pruned to eliminate duplicates Z: 12 15.908 2.166 0.613 0.759 0.909 0.636 CB 1.199 12 residues pruned to eliminate duplicates Z: 44 23.965 2.116 0.697 0.460 0.814 0.605 CB 1.302 44 residues pruned to eliminate duplicates Z: 32 24.282 2.221 0.702 0.537 0.839 0.774 CB 1.326 32 residues pruned to eliminate duplicates Z: 48 26.648 2.135 0.591 0.536 0.894 0.638 CB 1.236 48 residues pruned to eliminate duplicates Z: 33 26.898 2.184 0.663 0.586 0.938 0.688 CB 1.286 33 residues pruned to eliminate duplicates Z: 33 25.546 2.203 0.627 0.515 0.969 0.594 CB 1.281 33 residues pruned to eliminate duplicates Z: 34 23.847 2.167 0.540 0.561 0.939 0.636 CB 1.249 34 residues pruned to eliminate duplicates Z: 33 26.867 2.201 0.700 0.589 0.906 0.688 CB 1.286 33 residues pruned to eliminate duplicates Z: 35 22.380 2.127 0.662 0.487 0.853 0.559 CB 1.289 35 residues pruned to eliminate duplicates Z: 63 36.746 2.134 0.728 0.481 0.935 0.677 CB 1.379 63 residues pruned to eliminate duplicates Z: 45 28.925 2.213 0.577 0.552 0.864 0.591 CB 1.376 45 residues pruned to eliminate duplicates Z: 47 32.652 2.244 0.624 0.515 0.891 0.717 CB 1.460 47 residues pruned to eliminate duplicates Z: 25 22.174 2.206 0.460 0.432 0.958 0.417 CB 1.574 25 residues pruned to eliminate duplicates Z: 27 18.763 2.152 0.673 0.384 0.808 0.385 CB 1.431 27 residues pruned to eliminate duplicates Z: 42 22.364 2.149 0.538 0.362 0.902 0.439 CB 1.359 48 residues pruned to eliminate duplicates Z: 38 27.573 2.105 0.778 0.481 0.919 0.703 CB 1.344 38 residues pruned to eliminate duplicates Z: 44 31.779 2.219 0.681 0.553 0.930 0.651 CB 1.326 44 residues pruned to eliminate duplicates Z: 15 14.661 2.215 0.777 0.411 0.786 0.571 CB 1.391 15 residues pruned to eliminate duplicates Z: 63 38.995 2.191 0.717 0.528 0.919 0.661 CB 1.393 63 residues pruned to eliminate duplicates Z: 30 29.171 2.187 0.678 0.545 0.966 0.759 CB 1.462 30 residues pruned to eliminate duplicates Z: 24 15.287 2.015 0.643 0.374 0.826 0.565 CB 1.333 24 residues pruned to eliminate duplicates Z: 62 40.461 2.207 0.750 0.527 0.934 0.672 CB 1.398 62 residues pruned to eliminate duplicates Z: 55 41.096 2.215 0.749 0.574 0.963 0.667 CB 1.396 54 residues pruned to eliminate duplicates Z: 6 3.798 1.326 0.364 0.442 1.000 0.600 O 0.996 6 residues pruned to eliminate duplicates Z: 34 31.418 2.226 0.731 0.507 0.939 0.576 CB 1.500 34 residues pruned to eliminate duplicates Z: 51 33.431 2.193 0.690 0.559 0.860 0.700 CB 1.401 51 residues pruned to eliminate duplicates Z: 62 36.065 2.174 0.671 0.529 0.918 0.607 CB 1.345 62 residues pruned to eliminate duplicates Z: 64 40.323 2.188 0.767 0.499 0.937 0.571 CB 1.404 64 residues pruned to eliminate duplicates Z: 41 32.177 2.179 0.735 0.472 0.875 0.550 CB 1.582 41 residues pruned to eliminate duplicates Z: 51 41.078 2.218 0.821 0.574 0.940 0.680 CB 1.425 51 residues pruned to eliminate duplicates Z: 47 36.706 2.207 0.780 0.521 0.913 0.630 CB 1.478 47 residues pruned to eliminate duplicates Z: 67 33.405 2.135 0.719 0.506 0.879 0.667 CB 1.268 67 residues pruned to eliminate duplicates Z: 73 43.875 2.199 0.739 0.577 0.931 0.639 CB 1.349 73 residues pruned to eliminate duplicates Z: 32 29.633 2.125 0.717 0.529 0.935 0.806 CB 1.516 32 residues pruned to eliminate duplicates Z: 64 42.002 2.179 0.726 0.532 0.968 0.635 CB 1.408 64 residues pruned to eliminate duplicates Z: 74 42.028 2.192 0.813 0.582 0.877 0.575 CB 1.305 74 residues pruned to eliminate duplicates Z: 29 38.346 2.259 0.808 0.579 1.000 0.821 CB 1.644 30 residues pruned to eliminate duplicates Z: 8 11.604 2.163 0.325 0.861 1.000 0.857 CB 1.124 8 residues pruned to eliminate duplicates Z: 53 37.173 2.166 0.872 0.560 0.904 0.769 CB 1.327 53 residues pruned to eliminate duplicates Z: 40 27.592 2.090 0.744 0.438 0.897 0.692 CB 1.440 40 residues pruned to eliminate duplicates Z: 52 37.108 2.155 0.779 0.586 0.882 0.686 CB 1.414 52 residues pruned to eliminate duplicates Z: 51 40.742 2.251 0.758 0.580 0.920 0.660 CB 1.466 51 residues pruned to eliminate duplicates Z: 9 5.239 1.836 0.448 0.294 0.750 0.625 CB 1.169 9 residues pruned to eliminate duplicates Z: 27 18.359 1.987 0.828 0.499 0.808 0.577 CB 1.228 35 residues pruned to eliminate duplicates Z: 6 2.883 1.302 0.986 0.300 0.800 0.200 N 0.779 6 residues pruned to eliminate duplicates Z: 76 37.602 2.006 0.675 0.578 0.880 0.547 CB 1.362 76 residues pruned to eliminate duplicates Z: 32 15.527 1.901 0.601 0.389 0.806 0.516 CB 1.277 32 residues pruned to eliminate duplicates Z: 15 18.950 1.969 0.730 0.636 0.857 0.571 CB 1.527 15 residues pruned to eliminate duplicates Z: 17 16.527 1.985 0.796 0.616 0.750 0.438 CB 1.385 17 residues pruned to eliminate duplicates Z: 21 14.339 1.952 0.619 0.483 0.800 0.600 CB 1.291 21 residues pruned to eliminate duplicates Z: 14 20.229 2.023 0.638 0.721 0.923 0.846 CB 1.502 14 residues pruned to eliminate duplicates Z: 38 22.607 2.005 0.828 0.434 0.811 0.541 CB 1.339 38 residues pruned to eliminate duplicates Z: 15 16.035 2.008 0.627 0.657 0.786 0.357 CB 1.443 15 residues pruned to eliminate duplicates Z: 28 23.871 2.047 0.982 0.531 0.778 0.630 CB 1.412 28 residues pruned to eliminate duplicates Z: 22 14.454 1.969 0.475 0.538 0.857 0.571 CB 1.221 22 residues pruned to eliminate duplicates Z: 69 42.188 2.081 0.639 0.615 0.912 0.647 CB 1.475 82 residues pruned to eliminate duplicates Z: 20 25.497 2.059 0.812 0.711 0.895 0.684 CB 1.447 20 residues pruned to eliminate duplicates Z: 27 14.122 2.016 0.620 0.448 0.731 0.500 CB 1.224 27 residues pruned to eliminate duplicates Z: 40 34.718 1.999 0.787 0.624 0.897 0.641 CB 1.543 40 residues pruned to eliminate duplicates Z: 25 22.813 1.984 1.027 0.479 0.792 0.333 N 1.495 25 residues pruned to eliminate duplicates Z: 26 14.049 1.839 0.768 0.481 0.720 0.360 CB 1.223 26 residues pruned to eliminate duplicates Z: 18 13.499 1.867 0.825 0.498 0.765 0.412 N 1.258 18 residues pruned to eliminate duplicates Z: 35 11.105 1.783 0.555 0.227 0.676 0.353 CB 1.396 35 residues pruned to eliminate duplicates Z: 22 22.676 2.009 0.619 0.595 0.905 0.571 CB 1.536 22 residues pruned to eliminate duplicates Z: 11 8.482 2.008 0.269 0.315 0.800 0.300 CB 1.615 11 residues pruned to eliminate duplicates Z: 25 16.108 1.934 0.652 0.381 0.833 0.333 CB 1.402 25 residues pruned to eliminate duplicates Z: 27 32.948 2.092 0.863 0.593 1.000 0.615 CB 1.516 27 residues pruned to eliminate duplicates Z: 35 29.793 2.001 0.925 0.524 0.912 0.618 CB 1.420 35 residues pruned to eliminate duplicates Z: 31 24.359 2.038 0.908 0.465 0.833 0.533 CB 1.422 31 residues pruned to eliminate duplicates Z: 31 16.507 1.980 0.737 0.356 0.800 0.333 CB 1.280 31 residues pruned to eliminate duplicates Z: 25 22.926 1.979 0.863 0.549 0.875 0.500 CB 1.383 25 residues pruned to eliminate duplicates Z: 47 31.985 2.095 0.459 0.603 0.957 0.630 CB 1.462 47 residues pruned to eliminate duplicates Z: 24 22.059 2.037 0.653 0.544 0.913 0.565 CB 1.434 24 residues pruned to eliminate duplicates Z: 63 34.774 2.032 0.696 0.592 0.823 0.548 CB 1.427 63 residues pruned to eliminate duplicates Z: 40 34.085 2.018 0.788 0.657 0.923 0.692 CB 1.416 40 residues pruned to eliminate duplicates Z: 44 26.900 1.946 0.714 0.496 0.837 0.465 CB 1.475 44 residues pruned to eliminate duplicates Z: 38 28.475 2.062 0.726 0.439 0.919 0.486 CB 1.524 38 residues pruned to eliminate duplicates Z: 55 32.162 2.028 0.691 0.553 0.833 0.481 CB 1.454 55 residues pruned to eliminate duplicates Z: 76 37.395 2.066 0.561 0.596 0.893 0.600 CB 1.367 76 residues pruned to eliminate duplicates Z: 48 32.352 2.051 0.860 0.485 0.872 0.553 CB 1.440 48 residues pruned to eliminate duplicates Z: 29 18.757 1.936 0.584 0.427 0.929 0.464 CB 1.343 29 residues pruned to eliminate duplicates Z: 46 25.083 2.068 0.611 0.533 0.867 0.511 CB 1.253 46 residues pruned to eliminate duplicates Z: 49 33.444 2.022 0.793 0.524 0.896 0.479 CB 1.451 49 residues pruned to eliminate duplicates Z: 56 33.616 2.070 0.685 0.518 0.945 0.509 CB 1.350 56 residues pruned to eliminate duplicates Z: 54 32.450 2.077 0.700 0.527 0.868 0.547 CB 1.416 54 residues pruned to eliminate duplicates Z: 39 30.104 2.094 0.680 0.642 0.895 0.553 CB 1.359 39 residues pruned to eliminate duplicates Z: 31 19.023 1.975 0.694 0.448 0.867 0.533 CB 1.263 31 residues pruned to eliminate duplicates Z: 53 37.099 2.101 0.697 0.522 0.942 0.558 CB 1.499 53 residues pruned to eliminate duplicates Z: 60 30.869 2.006 0.721 0.462 0.831 0.407 CB 1.457 60 residues pruned to eliminate duplicates Z: 60 39.335 2.119 0.708 0.533 0.915 0.576 CB 1.497 60 residues pruned to eliminate duplicates Z: 45 29.149 2.018 0.761 0.425 0.909 0.409 CB 1.471 45 residues pruned to eliminate duplicates Z: 62 35.760 2.116 0.663 0.530 0.902 0.590 CB 1.401 62 residues pruned to eliminate duplicates Z: 74 37.770 2.085 0.685 0.507 0.849 0.479 CB 1.472 74 residues pruned to eliminate duplicates Z: 54 38.579 2.099 0.688 0.551 0.943 0.566 CB 1.508 54 residues pruned to eliminate duplicates Z: 44 29.489 2.078 0.525 0.548 0.953 0.558 CB 1.420 44 residues pruned to eliminate duplicates Z: 52 36.901 2.122 0.754 0.543 0.922 0.706 CB 1.444 52 residues pruned to eliminate duplicates Z: 19 24.409 2.181 0.646 0.694 0.944 0.778 CB 1.422 19 residues pruned to eliminate duplicates Z: 82 39.028 2.060 0.762 0.486 0.840 0.580 CB 1.444 82 residues pruned to eliminate duplicates Z: 53 43.491 2.142 0.885 0.559 0.923 0.596 CB 1.528 53 residues pruned to eliminate duplicates Z: 67 31.408 2.037 0.797 0.444 0.818 0.409 CB 1.367 67 residues pruned to eliminate duplicates Z: 55 42.678 2.122 0.897 0.539 0.907 0.593 CB 1.531 55 residues pruned to eliminate duplicates Z: 20 20.849 2.193 0.599 0.674 0.842 0.632 CB 1.380 20 residues pruned to eliminate duplicates Z: 81 42.768 2.090 0.784 0.506 0.863 0.588 CB 1.478 81 residues pruned to eliminate duplicates Z: 24 23.569 2.178 0.747 0.615 0.913 0.783 CB 1.269 24 residues pruned to eliminate duplicates Z: 62 31.562 2.005 0.783 0.560 0.770 0.459 CB 1.384 62 residues pruned to eliminate duplicates Z: 20 21.559 2.185 0.355 0.684 0.947 0.632 CB 1.490 20 residues pruned to eliminate duplicates Z: 22 24.322 2.160 0.669 0.647 0.857 0.667 CB 1.498 22 residues pruned to eliminate duplicates Z: 7 6.425 2.066 0.287 0.515 0.833 0.667 CB 1.167 7 residues pruned to eliminate duplicates Z: 8 7.536 2.019 0.687 0.598 0.857 0.714 CB 0.888 8 residues pruned to eliminate duplicates Z: 9 5.908 1.953 0.457 0.242 0.875 0.250 CB 1.130 10 residues pruned to eliminate duplicates 242 residues left after pruning, divided into chains as follows: A: 29 B: 132 C: 7 D: 74 CC for partial structure against native data = 38.29 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.868, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.999, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 1.157, Connect. = 0.775 for dens.mod. cycle 3 = 0.300, Contrast = 1.181, Connect. = 0.775 for dens.mod. cycle 4 = 0.300, Contrast = 1.195, Connect. = 0.775 for dens.mod. cycle 5 = 0.300, Contrast = 1.197, Connect. = 0.776 for dens.mod. cycle 6 = 0.300, Contrast = 1.197, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 1.195, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 1.189, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 1.185, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1564 peaks > 0.5 sigma used to seed fragment search Space for about 779 unique residues taking solvent into account 262 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 21.075 2.197 0.671 0.751 0.846 0.538 CB 1.503 B: 15 46.094 2.270 1.199 0.929 1.000 0.786 CB 1.727 C: 14 41.304 2.323 0.918 0.906 1.000 0.846 CB 1.829 14 residues pruned to eliminate duplicates D: 7 6.932 2.292 0.364 0.562 0.667 0.333 CB 1.279 3 residues pruned to eliminate duplicates E: 14 34.989 2.243 0.811 0.915 1.000 0.923 CB 1.689 13 residues pruned to eliminate duplicates F: 8 23.426 2.123 0.819 0.855 1.000 0.857 CB 1.692 G: 16 37.755 2.236 0.903 0.884 0.933 0.800 CB 1.774 16 residues pruned to eliminate duplicates H: 13 31.728 2.341 0.884 0.917 1.000 0.833 CB 1.465 I: 12 29.280 2.283 0.983 0.790 0.909 0.545 CB 1.663 18 residues pruned to eliminate duplicates J: 21 14.688 2.197 0.727 0.353 0.750 0.550 CB 1.354 K: 11 27.119 2.221 0.957 0.855 0.800 0.700 CB 1.821 11 residues pruned to eliminate duplicates L: 13 16.208 2.068 0.378 0.901 1.000 0.833 CB 1.172 M: 17 38.646 2.128 0.895 0.937 1.000 0.875 CA 1.668 17 residues pruned to eliminate duplicates N: 14 20.559 2.145 0.636 0.804 0.923 0.615 CB 1.350 14 residues pruned to eliminate duplicates O: 14 32.060 1.957 1.069 0.872 1.000 0.846 CB 1.601 P: 13 18.107 2.102 0.675 0.804 0.917 0.583 CB 1.242 13 residues pruned to eliminate duplicates Q: 39 27.604 2.200 0.895 0.420 0.921 0.658 CB 1.269 34 residues pruned to eliminate duplicates R: 9 23.258 2.138 0.586 0.862 1.000 0.750 CB 1.780 S: 27 15.468 1.985 0.532 0.475 0.769 0.577 CB 1.330 13 residues pruned to eliminate duplicates T: 26 27.137 2.259 0.743 0.569 0.840 0.640 CB 1.536 19 residues pruned to eliminate duplicates U: 64 41.093 2.185 0.722 0.555 0.952 0.698 CB 1.369 21 residues pruned to eliminate duplicates V: 16 29.896 1.913 0.866 0.863 1.000 0.800 CB 1.587 22 residues pruned to eliminate duplicates W: 10 24.132 2.016 0.745 0.877 1.000 0.889 CA 1.660 10 residues pruned to eliminate duplicates X: 37 33.973 2.174 0.751 0.548 0.944 0.611 CB 1.502 37 residues pruned to eliminate duplicates Y: 20 24.227 1.750 1.088 0.776 0.947 0.474 CB 1.259 15 residues pruned to eliminate duplicates Z: 14 18.159 1.734 0.526 0.777 1.000 0.769 O 1.491 11 residues pruned to eliminate duplicates Z: 13 21.885 2.066 0.664 0.897 1.000 1.000 CB 1.315 13 residues pruned to eliminate duplicates Z: 46 33.230 2.247 0.518 0.517 0.956 0.556 CB 1.494 34 residues pruned to eliminate duplicates Z: 52 26.912 1.926 0.834 0.480 0.765 0.549 CB 1.423 14 residues pruned to eliminate duplicates Z: 12 38.910 2.321 1.044 0.908 1.000 0.909 CB 1.756 12 residues pruned to eliminate duplicates Z: 16 42.319 2.111 1.206 0.912 1.000 0.600 CB 1.662 16 residues pruned to eliminate duplicates Z: 8 21.071 2.223 0.866 0.819 1.000 1.000 CB 1.456 8 residues pruned to eliminate duplicates Z: 19 16.627 2.203 0.633 0.314 0.833 0.389 CB 1.606 19 residues pruned to eliminate duplicates Z: 28 18.422 2.082 0.692 0.553 0.815 0.667 CB 1.173 28 residues pruned to eliminate duplicates Z: 14 24.530 2.168 0.989 0.885 0.846 0.692 CB 1.346 14 residues pruned to eliminate duplicates Z: 11 30.246 2.073 0.993 0.928 1.000 0.900 CB 1.621 11 residues pruned to eliminate duplicates Z: 13 21.137 2.066 0.538 0.892 1.000 0.833 CB 1.380 13 residues pruned to eliminate duplicates Z: 14 22.458 2.242 0.238 0.902 1.000 0.769 CB 1.601 14 residues pruned to eliminate duplicates Z: 50 37.266 2.161 0.723 0.601 0.898 0.673 CB 1.446 42 residues pruned to eliminate duplicates Z: 14 22.630 1.970 0.809 0.761 0.923 0.615 CB 1.513 14 residues pruned to eliminate duplicates Z: 43 27.740 2.052 0.691 0.488 0.857 0.429 CB 1.456 33 residues pruned to eliminate duplicates Z: 25 19.610 2.162 0.364 0.657 0.958 0.708 CB 1.224 25 residues pruned to eliminate duplicates Z: 13 24.975 2.280 0.661 0.920 0.917 0.833 CB 1.462 13 residues pruned to eliminate duplicates Z: 31 36.685 2.341 0.937 0.516 0.867 0.567 CB 1.678 32 residues pruned to eliminate duplicates Z: 13 27.992 2.335 0.742 0.909 1.000 0.917 CB 1.410 13 residues pruned to eliminate duplicates Z: 13 33.869 2.188 1.127 0.813 1.000 0.583 CB 1.600 13 residues pruned to eliminate duplicates Z: 10 13.953 1.834 0.530 0.850 1.000 0.778 CB 1.227 10 residues pruned to eliminate duplicates Z: 14 31.792 2.291 0.714 0.908 1.000 0.846 CB 1.595 14 residues pruned to eliminate duplicates Z: 16 32.602 2.064 0.938 0.873 0.933 0.733 CB 1.643 16 residues pruned to eliminate duplicates Z: 31 39.987 2.325 0.953 0.479 0.967 0.767 CB 1.700 31 residues pruned to eliminate duplicates Z: 11 31.501 2.066 1.079 0.839 1.000 0.500 CB 1.732 11 residues pruned to eliminate duplicates Z: 14 32.589 2.238 0.832 0.921 1.000 0.923 CB 1.552 13 residues pruned to eliminate duplicates Z: 14 25.233 1.855 0.796 0.822 1.000 0.769 CA 1.590 14 residues pruned to eliminate duplicates Z: 14 25.475 2.251 0.944 0.890 1.000 0.923 CB 1.161 14 residues pruned to eliminate duplicates Z: 22 24.420 2.266 0.639 0.651 0.905 0.714 CB 1.377 22 residues pruned to eliminate duplicates Z: 32 28.795 2.324 0.696 0.555 0.871 0.645 CB 1.427 32 residues pruned to eliminate duplicates Z: 45 34.375 2.231 0.828 0.537 0.886 0.591 CB 1.383 45 residues pruned to eliminate duplicates Z: 14 19.830 1.989 0.771 0.845 1.000 0.692 CB 1.161 14 residues pruned to eliminate duplicates Z: 11 33.849 2.282 0.861 0.909 1.000 0.900 CB 1.789 11 residues pruned to eliminate duplicates Z: 16 19.998 2.153 0.772 0.531 0.867 0.533 CB 1.515 16 residues pruned to eliminate duplicates Z: 9 16.765 2.046 0.557 0.795 1.000 0.875 CB 1.436 9 residues pruned to eliminate duplicates Z: 9 12.043 1.940 0.577 0.761 0.750 0.750 CB 1.470 9 residues pruned to eliminate duplicates Z: 16 40.377 2.207 1.362 0.892 0.933 0.733 CB 1.540 16 residues pruned to eliminate duplicates Z: 17 20.246 2.283 0.713 0.577 0.812 0.375 CB 1.480 17 residues pruned to eliminate duplicates Z: 64 40.654 2.174 0.689 0.556 0.952 0.651 CB 1.388 65 residues pruned to eliminate duplicates Z: 31 26.031 2.103 0.706 0.524 0.867 0.367 CB 1.493 31 residues pruned to eliminate duplicates Z: 14 28.202 2.013 0.913 0.896 0.923 0.769 CB 1.577 14 residues pruned to eliminate duplicates Z: 6 8.914 2.205 0.373 0.609 1.000 0.800 CB 1.187 Z: 31 22.528 2.078 0.659 0.532 0.900 0.567 CB 1.285 31 residues pruned to eliminate duplicates Z: 13 21.703 2.137 0.720 0.877 0.917 0.667 CB 1.351 13 residues pruned to eliminate duplicates Z: 21 18.227 2.249 0.714 0.420 0.800 0.500 CB 1.436 21 residues pruned to eliminate duplicates Z: 51 35.341 2.121 0.634 0.545 0.940 0.540 CB 1.469 51 residues pruned to eliminate duplicates Z: 16 10.874 1.890 0.914 0.331 0.800 0.533 CB 1.167 Z: 8 13.174 2.160 0.762 0.824 0.857 0.714 CB 1.153 8 residues pruned to eliminate duplicates Z: 54 40.646 2.145 0.837 0.564 0.887 0.585 CB 1.502 54 residues pruned to eliminate duplicates Z: 13 16.484 1.951 0.699 0.842 1.000 0.917 CB 1.070 13 residues pruned to eliminate duplicates Z: 8 23.174 2.199 0.987 0.870 1.000 0.571 CB 1.463 8 residues pruned to eliminate duplicates Z: 20 24.415 2.155 0.930 0.517 0.842 0.632 CB 1.573 20 residues pruned to eliminate duplicates Z: 48 40.024 2.330 0.813 0.513 0.894 0.596 CB 1.527 48 residues pruned to eliminate duplicates Z: 14 18.321 1.876 0.632 0.839 1.000 0.769 CB 1.239 14 residues pruned to eliminate duplicates Z: 10 22.635 2.207 0.918 0.773 0.889 0.667 CB 1.575 10 residues pruned to eliminate duplicates Z: 16 41.102 2.183 1.289 0.899 1.000 0.867 CB 1.518 16 residues pruned to eliminate duplicates Z: 14 29.825 2.254 0.866 0.905 0.923 0.692 CB 1.516 14 residues pruned to eliminate duplicates Z: 15 31.639 2.078 1.099 0.871 1.000 0.929 CB 1.414 15 residues pruned to eliminate duplicates Z: 14 22.981 1.878 0.762 0.912 1.000 0.923 CB 1.364 14 residues pruned to eliminate duplicates Z: 8 3.886 2.020 0.737 0.386 0.857 0.571 CB 0.551 Z: 8 17.619 2.255 0.483 0.802 1.000 1.000 CB 1.529 8 residues pruned to eliminate duplicates Z: 14 33.541 2.205 0.886 0.925 1.000 1.000 CB 1.570 13 residues pruned to eliminate duplicates Z: 9 5.542 1.874 0.443 0.360 0.625 0.375 CB 1.348 Z: 6 14.941 1.935 1.449 0.625 0.800 0.600 N 1.567 Z: 15 17.755 1.948 0.819 0.873 1.000 0.571 CB 0.975 15 residues pruned to eliminate duplicates Z: 11 25.838 2.183 1.079 0.884 0.900 0.700 CB 1.446 11 residues pruned to eliminate duplicates Z: 17 19.367 1.964 0.870 0.640 0.875 0.750 CB 1.322 17 residues pruned to eliminate duplicates Z: 12 26.220 2.054 1.036 0.918 1.000 0.818 CB 1.333 12 residues pruned to eliminate duplicates Z: 29 16.306 2.216 0.651 0.229 0.786 0.429 CB 1.471 29 residues pruned to eliminate duplicates Z: 14 12.878 2.113 0.643 0.502 0.769 0.692 CB 1.336 13 residues pruned to eliminate duplicates Z: 11 5.380 1.874 0.966 0.161 0.600 0.300 CB 1.164 Z: 8 10.478 1.946 0.693 0.428 0.857 0.429 N 1.511 8 residues pruned to eliminate duplicates Z: 15 26.761 2.014 0.725 0.868 1.000 0.857 CB 1.505 15 residues pruned to eliminate duplicates Z: 17 41.308 2.169 1.212 0.862 0.938 0.688 N 1.685 17 residues pruned to eliminate duplicates Z: 29 20.647 2.084 0.516 0.619 0.857 0.643 CB 1.288 29 residues pruned to eliminate duplicates Z: 6 7.761 1.666 0.620 0.823 0.800 0.400 N 1.215 6 residues pruned to eliminate duplicates Z: 21 18.505 2.186 0.555 0.454 0.900 0.450 CB 1.417 21 residues pruned to eliminate duplicates Z: 11 26.328 2.063 0.824 0.919 1.000 0.900 CB 1.560 11 residues pruned to eliminate duplicates Z: 14 24.553 1.805 0.844 0.892 0.923 0.846 CB 1.592 14 residues pruned to eliminate duplicates Z: 15 26.235 2.277 0.806 0.657 0.929 0.643 CB 1.587 15 residues pruned to eliminate duplicates Z: 15 39.610 2.303 1.002 0.874 1.000 0.857 CB 1.671 15 residues pruned to eliminate duplicates Z: 6 5.080 1.916 0.447 0.441 0.800 0.600 CB 1.088 Z: 30 36.305 2.185 0.690 0.604 1.000 0.724 CB 1.654 30 residues pruned to eliminate duplicates Z: 11 18.102 2.046 0.616 0.844 0.900 0.700 CB 1.431 Z: 8 4.527 1.877 0.457 0.213 0.714 0.286 CB 1.228 Z: 20 14.751 2.199 0.335 0.402 0.895 0.579 CB 1.429 20 residues pruned to eliminate duplicates Z: 22 24.171 2.165 0.655 0.663 0.952 0.714 CB 1.330 22 residues pruned to eliminate duplicates Z: 13 12.184 1.809 0.317 0.834 0.917 0.750 CB 1.208 13 residues pruned to eliminate duplicates Z: 13 16.391 1.953 0.529 0.835 1.000 0.833 CB 1.187 13 residues pruned to eliminate duplicates Z: 22 22.292 2.046 0.789 0.535 0.905 0.571 CB 1.419 22 residues pruned to eliminate duplicates Z: 17 46.802 2.157 1.328 0.899 1.000 0.562 CB 1.665 17 residues pruned to eliminate duplicates Z: 20 18.766 2.209 0.409 0.738 0.895 0.842 CB 1.249 20 residues pruned to eliminate duplicates Z: 7 5.722 1.414 0.285 0.819 1.000 0.833 CB 0.975 Z: 19 11.544 1.826 0.598 0.370 0.778 0.389 CB 1.378 19 residues pruned to eliminate duplicates Z: 17 12.952 1.973 0.794 0.362 0.750 0.375 CB 1.415 17 residues pruned to eliminate duplicates Z: 11 6.548 1.862 0.204 0.363 0.900 0.500 N 1.189 6 1.915 1.829 0.500 0.608 0.800 0.800 CB 0.352 ? Z: 27 23.001 2.225 0.580 0.543 0.885 0.692 CB 1.390 27 residues pruned to eliminate duplicates Z: 12 4.595 1.813 1.122 0.579 0.727 0.545 CB 0.459 Z: 38 27.053 2.062 0.654 0.467 0.946 0.459 CB 1.425 38 residues pruned to eliminate duplicates Z: 14 21.615 1.935 0.762 0.817 1.000 0.692 CB 1.335 14 residues pruned to eliminate duplicates Z: 6 9.442 1.978 0.230 0.759 0.800 0.600 CB 1.723 7 residues pruned to eliminate duplicates Z: 7 7.824 1.909 0.157 0.527 1.000 0.833 CB 1.408 7 residues pruned to eliminate duplicates Z: 8 4.500 1.898 0.260 0.879 1.000 0.714 CB 0.516 Z: 13 19.881 2.047 0.590 0.895 1.000 0.833 CB 1.265 13 residues pruned to eliminate duplicates Z: 6 15.389 1.972 0.568 0.820 1.000 0.800 CA 1.686 6 residues pruned to eliminate duplicates Z: 17 14.778 1.883 0.732 0.588 0.812 0.500 N 1.282 17 residues pruned to eliminate duplicates Z: 11 18.411 2.031 0.609 0.912 0.900 0.800 CB 1.402 11 residues pruned to eliminate duplicates Z: 18 20.935 2.210 0.545 0.667 0.882 0.765 CB 1.444 18 residues pruned to eliminate duplicates Z: 11 15.515 1.955 0.481 0.819 0.900 0.700 CB 1.428 11 residues pruned to eliminate duplicates Z: 9 5.601 1.869 0.450 0.235 0.750 0.375 CB 1.327 17 residues pruned to eliminate duplicates Z: 15 16.629 1.964 0.757 0.735 0.929 0.500 CB 1.123 15 residues pruned to eliminate duplicates Z: 12 29.690 1.971 0.943 0.900 1.000 0.818 CB 1.668 12 residues pruned to eliminate duplicates Z: 27 8.553 1.832 0.413 0.316 0.769 0.538 CB 1.033 27 residues pruned to eliminate duplicates Z: 15 13.711 2.065 0.765 0.367 0.857 0.571 CB 1.353 15 residues pruned to eliminate duplicates Z: 12 21.195 2.074 0.832 0.856 1.000 0.636 CB 1.241 12 residues pruned to eliminate duplicates Z: 11 15.548 1.878 0.859 0.813 1.000 0.700 CB 1.073 11 residues pruned to eliminate duplicates Z: 12 3.299 1.804 0.339 0.122 0.545 0.273 CB 1.214 Z: 14 20.743 2.006 0.836 0.830 0.923 0.692 CB 1.272 14 residues pruned to eliminate duplicates Z: 10 3.128 2.033 0.845 0.869 1.000 0.889 CB 0.203 Z: 10 24.664 1.985 0.865 0.904 1.000 1.000 CB 1.582 10 residues pruned to eliminate duplicates Z: 44 37.012 2.269 0.716 0.552 0.930 0.674 CB 1.481 44 residues pruned to eliminate duplicates Z: 10 6.276 1.800 0.937 0.371 0.778 0.444 CB 0.886 9 residues pruned to eliminate duplicates Z: 14 20.308 1.974 0.916 0.794 0.923 0.615 CB 1.246 14 residues pruned to eliminate duplicates Z: 12 5.408 1.691 0.997 0.145 0.545 0.364 C 1.373 Z: 6 4.978 1.916 0.865 0.466 0.800 0.800 CB 0.806 Z: 7 2.747 1.815 0.571 0.083 0.500 0.333 CB 1.349 Z: 15 25.228 1.974 1.037 0.884 1.000 0.571 CB 1.211 15 residues pruned to eliminate duplicates Z: 17 38.663 2.092 0.987 0.824 1.000 0.875 CB 1.756 17 residues pruned to eliminate duplicates Z: 13 16.718 2.034 0.573 0.869 0.917 0.917 CB 1.202 13 residues pruned to eliminate duplicates Z: 25 19.254 1.956 0.723 0.518 0.750 0.375 CB 1.528 25 residues pruned to eliminate duplicates Z: 11 22.499 2.020 0.876 0.899 1.000 0.700 CB 1.342 11 residues pruned to eliminate duplicates Z: 19 16.514 1.926 0.606 0.471 0.944 0.556 CB 1.372 19 residues pruned to eliminate duplicates Z: 17 24.731 2.222 0.930 0.610 1.000 0.500 CB 1.299 23 residues pruned to eliminate duplicates Z: 7 5.123 1.474 0.096 0.722 0.833 0.667 O 1.271 7 residues pruned to eliminate duplicates Z: 9 7.669 1.878 0.215 0.334 1.000 0.625 CB 1.425 11 residues pruned to eliminate duplicates Z: 13 17.373 1.844 0.585 0.843 1.000 0.917 CB 1.277 13 residues pruned to eliminate duplicates Z: 9 15.321 1.814 0.722 0.856 1.000 0.625 CB 1.279 9 residues pruned to eliminate duplicates Z: 43 34.446 2.139 0.738 0.469 0.929 0.476 CB 1.589 43 residues pruned to eliminate duplicates Z: 10 11.336 2.078 0.442 0.510 0.889 0.667 CB 1.405 10 residues pruned to eliminate duplicates Z: 39 18.689 1.943 0.557 0.456 0.816 0.500 CB 1.285 39 residues pruned to eliminate duplicates Z: 6 4.737 1.432 0.828 0.432 0.800 0.600 O 1.085 Z: 11 15.263 2.145 1.041 0.455 0.900 0.600 CB 1.283 11 residues pruned to eliminate duplicates Z: 14 6.940 1.674 0.689 0.348 0.692 0.615 CB 1.160 Z: 11 5.557 1.728 0.721 0.548 0.900 0.400 CB 0.627 12 residues pruned to eliminate duplicates Z: 6 5.092 1.670 0.765 0.337 0.800 0.400 CB 1.153 Z: 14 21.585 1.945 0.851 0.907 1.000 0.769 CB 1.182 14 residues pruned to eliminate duplicates Z: 8 4.361 2.213 0.181 0.212 0.714 0.286 CB 1.240 8 residues pruned to eliminate duplicates Z: 22 25.319 2.282 0.794 0.669 0.905 0.714 CB 1.276 36 residues pruned to eliminate duplicates Z: 9 8.096 2.144 1.284 0.893 0.875 0.750 CB 0.480 Z: 10 4.954 1.727 0.913 0.690 0.778 0.667 CB 0.540 Z: 16 24.555 1.802 1.107 0.824 1.000 0.600 CB 1.262 16 residues pruned to eliminate duplicates Z: 11 3.808 1.630 0.518 0.303 0.900 0.300 CB 0.673 11 residues pruned to eliminate duplicates Z: 6 2.440 2.135 0.563 0.100 0.400 0.200 CB 1.362 Z: 11 10.022 2.076 0.645 0.288 0.800 0.400 CB 1.472 11 residues pruned to eliminate duplicates Z: 13 8.142 1.937 0.611 0.342 0.750 0.500 CB 1.193 13 residues pruned to eliminate duplicates Z: 10 4.595 1.905 0.480 0.311 0.778 0.333 CB 0.861 Z: 15 18.877 1.919 0.829 0.859 1.000 0.643 CB 1.058 15 residues pruned to eliminate duplicates Z: 8 6.404 1.784 0.683 0.600 0.857 0.857 CB 0.855 9 residues pruned to eliminate duplicates Z: 29 21.000 1.991 0.790 0.418 0.857 0.536 CB 1.416 29 residues pruned to eliminate duplicates Z: 19 17.247 2.123 0.555 0.540 0.944 0.611 CB 1.253 19 residues pruned to eliminate duplicates Z: 14 15.287 2.123 0.704 0.884 0.923 0.846 CB 0.918 14 residues pruned to eliminate duplicates Z: 27 17.966 2.031 0.636 0.363 0.885 0.538 CB 1.389 27 residues pruned to eliminate duplicates 6 0.768 1.749 0.445 0.770 0.800 0.800 CB 0.134 ? Z: 17 13.527 1.997 0.804 0.527 0.875 0.562 CB 1.045 17 residues pruned to eliminate duplicates Z: 11 4.061 1.387 0.409 0.294 0.700 0.500 N 1.182 Z: 6 7.415 2.016 0.492 0.585 0.800 0.600 CB 1.271 Z: 10 29.829 2.131 1.035 0.889 1.000 0.778 CB 1.651 10 residues pruned to eliminate duplicates Z: 13 18.559 2.021 0.990 0.558 0.917 0.667 CB 1.374 13 residues pruned to eliminate duplicates Z: 39 22.645 2.130 0.696 0.411 0.816 0.553 CB 1.367 39 residues pruned to eliminate duplicates Z: 7 6.504 1.879 0.540 0.374 0.833 0.667 CB 1.260 Using tripeptides from previous cycle as seeds Z: 13 24.642 2.180 0.963 0.714 0.917 0.667 CB 1.493 13 residues pruned to eliminate duplicates Z: 11 25.388 2.388 0.805 0.752 0.900 0.700 CB 1.652 11 residues pruned to eliminate duplicates Z: 19 22.622 2.277 0.705 0.550 0.889 0.611 CB 1.472 19 residues pruned to eliminate duplicates Z: 12 18.788 2.307 0.868 0.597 0.909 0.455 CB 1.318 12 residues pruned to eliminate duplicates Z: 9 20.800 2.341 0.736 0.804 0.875 0.750 CB 1.586 9 residues pruned to eliminate duplicates Z: 43 31.531 2.154 0.794 0.549 0.833 0.524 CB 1.441 43 residues pruned to eliminate duplicates Z: 27 29.201 2.269 0.822 0.505 0.885 0.654 CB 1.558 27 residues pruned to eliminate duplicates Z: 47 22.207 2.129 0.727 0.336 0.826 0.413 CB 1.289 47 residues pruned to eliminate duplicates Z: 28 27.052 2.260 0.859 0.428 0.889 0.630 CB 1.502 28 residues pruned to eliminate duplicates Z: 30 27.960 2.157 0.811 0.473 0.862 0.483 CB 1.584 30 residues pruned to eliminate duplicates Z: 20 26.342 2.118 1.096 0.522 0.789 0.368 N 1.687 20 residues pruned to eliminate duplicates Z: 29 25.121 2.238 0.857 0.426 0.786 0.393 CB 1.570 29 residues pruned to eliminate duplicates Z: 15 20.059 2.278 0.921 0.462 0.786 0.286 CB 1.621 15 residues pruned to eliminate duplicates Z: 13 9.310 1.855 0.676 0.283 0.750 0.333 CB 1.472 13 residues pruned to eliminate duplicates Z: 26 26.366 2.268 0.734 0.443 0.840 0.480 CB 1.692 26 residues pruned to eliminate duplicates Z: 28 25.237 2.202 0.870 0.490 0.926 0.407 CB 1.286 28 residues pruned to eliminate duplicates Z: 37 23.989 2.063 0.834 0.392 0.861 0.583 CB 1.376 37 residues pruned to eliminate duplicates Z: 30 25.876 2.267 0.729 0.459 0.862 0.448 CB 1.482 30 residues pruned to eliminate duplicates Z: 33 22.771 2.271 0.707 0.455 0.781 0.469 CB 1.392 33 residues pruned to eliminate duplicates Z: 31 30.570 2.253 0.936 0.450 0.967 0.500 CB 1.393 31 residues pruned to eliminate duplicates Z: 28 26.037 2.237 0.782 0.452 0.926 0.519 CB 1.426 28 residues pruned to eliminate duplicates Z: 27 30.613 2.286 0.806 0.475 0.962 0.538 CB 1.552 27 residues pruned to eliminate duplicates Z: 31 21.983 2.112 0.722 0.446 0.833 0.467 CB 1.400 31 residues pruned to eliminate duplicates Z: 30 16.387 2.019 0.764 0.272 0.724 0.414 CB 1.528 30 residues pruned to eliminate duplicates Z: 43 21.184 2.100 0.733 0.405 0.833 0.381 CB 1.190 53 residues pruned to eliminate duplicates Z: 26 31.980 2.292 0.784 0.531 0.920 0.640 CB 1.649 26 residues pruned to eliminate duplicates Z: 26 30.233 2.288 0.825 0.478 0.880 0.480 CB 1.682 26 residues pruned to eliminate duplicates Z: 16 42.237 2.390 1.095 0.824 1.000 0.867 CB 1.646 16 residues pruned to eliminate duplicates Z: 18 34.366 2.302 0.846 0.728 1.000 0.647 CB 1.598 18 residues pruned to eliminate duplicates Z: 18 32.612 2.345 0.863 0.712 0.941 0.706 CB 1.587 18 residues pruned to eliminate duplicates Z: 17 35.560 2.319 1.037 0.742 0.875 0.750 CB 1.731 17 residues pruned to eliminate duplicates Z: 18 42.227 2.374 1.226 0.692 0.941 0.706 CB 1.728 18 residues pruned to eliminate duplicates Z: 18 32.904 2.363 1.089 0.675 0.882 0.588 CB 1.559 18 residues pruned to eliminate duplicates Z: 34 38.981 2.309 1.022 0.512 0.909 0.576 CB 1.580 34 residues pruned to eliminate duplicates Z: 26 26.405 2.181 0.987 0.545 0.880 0.600 CB 1.326 26 residues pruned to eliminate duplicates Z: 24 19.648 2.062 0.834 0.421 0.783 0.478 CB 1.503 24 residues pruned to eliminate duplicates Z: 18 35.224 2.258 1.199 0.660 0.882 0.588 CB 1.681 18 residues pruned to eliminate duplicates Z: 55 40.559 2.317 0.745 0.520 0.870 0.556 CB 1.539 55 residues pruned to eliminate duplicates Z: 29 35.208 2.232 0.911 0.541 1.000 0.679 CB 1.498 29 residues pruned to eliminate duplicates Z: 23 37.694 2.344 1.002 0.610 1.000 0.818 CB 1.543 23 residues pruned to eliminate duplicates Z: 52 43.629 2.270 0.956 0.501 0.922 0.471 CB 1.492 52 residues pruned to eliminate duplicates Z: 40 28.350 2.244 0.737 0.408 0.846 0.462 CB 1.517 40 residues pruned to eliminate duplicates Z: 23 38.628 2.321 1.112 0.595 0.955 0.455 CB 1.606 23 residues pruned to eliminate duplicates Z: 26 31.489 2.276 1.082 0.458 0.920 0.440 CB 1.508 26 residues pruned to eliminate duplicates Z: 25 37.731 2.242 1.187 0.557 0.958 0.500 CB 1.551 25 residues pruned to eliminate duplicates Z: 26 28.180 2.328 0.938 0.397 0.880 0.600 CB 1.583 26 residues pruned to eliminate duplicates Z: 27 23.195 2.228 0.743 0.303 0.885 0.538 CB 1.650 27 residues pruned to eliminate duplicates Z: 32 22.545 2.242 0.758 0.320 0.871 0.452 CB 1.438 32 residues pruned to eliminate duplicates Z: 62 33.121 2.235 0.632 0.408 0.869 0.574 CB 1.474 68 residues pruned to eliminate duplicates Z: 46 35.018 2.291 0.783 0.444 0.889 0.511 CB 1.523 46 residues pruned to eliminate duplicates Z: 50 39.761 2.332 0.767 0.532 0.878 0.673 CB 1.521 50 residues pruned to eliminate duplicates Z: 28 43.728 2.374 1.132 0.505 0.963 0.593 CB 1.718 28 residues pruned to eliminate duplicates Z: 46 46.274 2.334 0.864 0.494 0.956 0.667 CB 1.670 46 residues pruned to eliminate duplicates Z: 22 8.883 1.819 0.565 0.194 0.762 0.381 CB 1.288 22 residues pruned to eliminate duplicates Z: 42 35.934 2.264 0.772 0.466 0.927 0.585 CB 1.562 42 residues pruned to eliminate duplicates 7 1.765 1.607 0.565 0.299 0.667 0.333 CB 0.538 ? Z: 51 45.803 2.322 0.919 0.516 0.920 0.520 CB 1.555 71 residues pruned to eliminate duplicates Z: 6 5.931 1.722 0.803 0.288 0.800 0.400 CA 1.354 6 residues pruned to eliminate duplicates Z: 27 22.656 2.294 0.574 0.511 0.846 0.577 CB 1.438 21 residues pruned to eliminate duplicates Z: 16 27.089 2.125 0.695 0.787 0.867 0.533 CB 1.740 16 residues pruned to eliminate duplicates Z: 32 15.364 2.110 0.459 0.405 0.742 0.419 CB 1.335 22 residues pruned to eliminate duplicates Z: 13 32.564 2.246 0.918 0.835 1.000 0.583 CB 1.633 31 residues pruned to eliminate duplicates Z: 11 26.062 2.390 0.550 0.923 1.000 0.800 CB 1.563 11 residues pruned to eliminate duplicates Z: 43 31.256 2.244 0.745 0.450 0.881 0.548 CB 1.472 43 residues pruned to eliminate duplicates Z: 26 26.188 2.338 0.575 0.606 0.840 0.480 CB 1.530 26 residues pruned to eliminate duplicates Z: 50 41.881 2.293 0.761 0.501 0.918 0.612 CB 1.612 50 residues pruned to eliminate duplicates Z: 24 33.267 2.426 0.641 0.631 0.913 0.478 CB 1.687 18 residues pruned to eliminate duplicates Z: 14 33.739 2.287 0.938 0.844 1.000 0.769 CB 1.571 14 residues pruned to eliminate duplicates Z: 26 27.445 2.387 0.642 0.583 0.880 0.720 CB 1.469 26 residues pruned to eliminate duplicates Z: 25 27.668 2.347 0.659 0.581 0.875 0.583 CB 1.533 25 residues pruned to eliminate duplicates Z: 25 28.721 2.390 0.597 0.601 0.875 0.583 CB 1.595 25 residues pruned to eliminate duplicates Z: 25 32.301 2.397 0.637 0.629 0.917 0.583 CB 1.624 24 residues pruned to eliminate duplicates Z: 18 23.767 2.178 0.642 0.734 0.941 0.765 CB 1.387 18 residues pruned to eliminate duplicates Z: 50 28.462 2.276 0.622 0.461 0.796 0.612 CB 1.440 50 residues pruned to eliminate duplicates Z: 57 39.965 2.308 0.803 0.479 0.857 0.518 CB 1.529 57 residues pruned to eliminate duplicates Z: 66 34.660 2.197 0.803 0.462 0.815 0.431 CB 1.383 66 residues pruned to eliminate duplicates Z: 44 28.946 2.198 0.662 0.536 0.837 0.558 CB 1.393 44 residues pruned to eliminate duplicates Z: 10 7.820 1.845 0.660 0.616 0.778 0.556 O 0.981 10 residues pruned to eliminate duplicates Z: 14 9.686 1.849 0.658 0.467 0.769 0.538 CB 1.178 14 residues pruned to eliminate duplicates Z: 10 16.619 2.037 0.655 0.783 0.889 0.778 CB 1.441 10 residues pruned to eliminate duplicates Z: 11 16.392 2.055 0.471 0.809 0.900 0.800 CB 1.456 11 residues pruned to eliminate duplicates Z: 11 17.699 2.056 0.656 0.785 0.900 0.900 CB 1.421 11 residues pruned to eliminate duplicates Z: 12 17.136 2.049 0.558 0.768 0.909 0.818 CB 1.404 12 residues pruned to eliminate duplicates Z: 17 12.151 1.972 0.387 0.597 0.812 0.625 CB 1.247 17 residues pruned to eliminate duplicates Z: 13 20.587 2.017 0.767 0.738 0.917 0.833 CB 1.469 13 residues pruned to eliminate duplicates Z: 46 27.191 2.110 0.624 0.578 0.933 0.667 CB 1.176 45 residues pruned to eliminate duplicates Z: 12 20.305 2.013 0.687 0.878 1.000 1.000 CB 1.308 12 residues pruned to eliminate duplicates Z: 23 18.683 2.022 0.658 0.571 0.864 0.591 CB 1.285 23 residues pruned to eliminate duplicates Z: 27 15.694 2.054 0.535 0.560 0.885 0.615 CB 1.040 27 residues pruned to eliminate duplicates Z: 21 13.232 1.992 0.509 0.477 0.850 0.300 CB 1.186 21 residues pruned to eliminate duplicates Z: 13 8.480 1.959 0.441 0.398 0.833 0.667 CB 1.159 13 residues pruned to eliminate duplicates Z: 32 25.303 2.230 0.805 0.567 0.903 0.613 CB 1.172 32 residues pruned to eliminate duplicates Z: 10 10.137 2.119 0.573 0.423 0.889 0.556 CB 1.235 10 residues pruned to eliminate duplicates Z: 32 14.926 2.024 0.594 0.410 0.806 0.484 CB 1.133 32 residues pruned to eliminate duplicates Z: 32 20.351 2.189 0.555 0.545 0.871 0.581 CB 1.180 32 residues pruned to eliminate duplicates Z: 28 13.829 2.011 0.534 0.432 0.852 0.556 CB 1.086 28 residues pruned to eliminate duplicates Z: 17 12.980 2.051 0.518 0.376 0.875 0.500 CB 1.359 17 residues pruned to eliminate duplicates Z: 17 12.690 2.039 0.540 0.469 0.875 0.438 CB 1.191 17 residues pruned to eliminate duplicates Z: 32 26.660 2.191 0.775 0.609 0.968 0.645 CB 1.147 32 residues pruned to eliminate duplicates Z: 18 11.917 2.025 0.385 0.590 0.824 0.471 CB 1.148 18 residues pruned to eliminate duplicates Z: 47 30.484 2.132 0.744 0.588 0.957 0.739 CB 1.161 47 residues pruned to eliminate duplicates Z: 22 24.383 2.279 0.731 0.659 0.905 0.667 CB 1.287 22 residues pruned to eliminate duplicates Z: 18 17.255 2.109 0.641 0.698 0.941 0.529 CB 1.073 18 residues pruned to eliminate duplicates Z: 23 24.717 2.222 0.723 0.693 0.955 0.682 CB 1.209 23 residues pruned to eliminate duplicates Z: 22 21.901 2.242 0.542 0.664 0.905 0.714 CB 1.313 22 residues pruned to eliminate duplicates Z: 15 20.319 2.180 0.660 0.758 0.929 0.786 CB 1.285 15 residues pruned to eliminate duplicates Z: 22 21.669 2.250 0.512 0.691 0.905 0.762 CB 1.289 22 residues pruned to eliminate duplicates Z: 44 28.266 2.177 0.581 0.543 0.907 0.698 CB 1.325 44 residues pruned to eliminate duplicates Z: 23 20.420 2.238 0.474 0.623 0.909 0.818 CB 1.292 23 residues pruned to eliminate duplicates Z: 22 21.600 2.297 0.531 0.659 0.857 0.762 CB 1.348 22 residues pruned to eliminate duplicates Z: 23 21.955 2.227 0.452 0.669 0.955 0.727 CB 1.297 23 residues pruned to eliminate duplicates Z: 22 22.607 2.258 0.553 0.690 0.905 0.762 CB 1.307 22 residues pruned to eliminate duplicates Z: 35 25.610 2.160 0.585 0.575 0.941 0.765 CB 1.268 35 residues pruned to eliminate duplicates Z: 23 22.697 2.185 0.618 0.609 0.864 0.591 CB 1.429 23 residues pruned to eliminate duplicates Z: 24 23.639 2.176 0.514 0.672 0.957 0.739 CB 1.334 24 residues pruned to eliminate duplicates Z: 23 25.533 2.203 0.580 0.669 0.955 0.682 CB 1.402 23 residues pruned to eliminate duplicates Z: 24 24.773 2.216 0.442 0.661 0.957 0.696 CB 1.455 24 residues pruned to eliminate duplicates Z: 22 22.548 2.222 0.486 0.624 0.952 0.762 CB 1.392 22 residues pruned to eliminate duplicates Z: 34 24.991 2.256 0.540 0.578 0.879 0.758 CB 1.322 34 residues pruned to eliminate duplicates Z: 34 30.587 2.242 0.672 0.631 0.909 0.697 CB 1.381 34 residues pruned to eliminate duplicates Z: 36 27.138 2.230 0.562 0.561 0.886 0.600 CB 1.401 36 residues pruned to eliminate duplicates Z: 60 34.823 2.176 0.612 0.517 0.898 0.559 CB 1.414 60 residues pruned to eliminate duplicates Z: 34 30.557 2.244 0.752 0.599 0.939 0.455 CB 1.310 34 residues pruned to eliminate duplicates Z: 47 25.948 2.154 0.558 0.472 0.891 0.543 CB 1.316 47 residues pruned to eliminate duplicates Z: 36 23.101 2.192 0.488 0.515 0.914 0.657 CB 1.290 36 residues pruned to eliminate duplicates Z: 39 33.589 2.221 0.701 0.489 0.921 0.579 CB 1.583 39 residues pruned to eliminate duplicates Z: 42 29.358 2.144 0.595 0.499 0.927 0.610 CB 1.448 42 residues pruned to eliminate duplicates Z: 34 23.337 2.210 0.603 0.482 0.909 0.515 CB 1.285 34 residues pruned to eliminate duplicates Z: 31 26.080 2.257 0.569 0.524 0.933 0.667 CB 1.408 31 residues pruned to eliminate duplicates Z: 28 36.405 2.295 0.789 0.594 0.963 0.778 CB 1.620 28 residues pruned to eliminate duplicates Z: 29 35.693 2.254 0.842 0.573 0.964 0.714 CB 1.570 29 residues pruned to eliminate duplicates Z: 29 36.037 2.245 0.827 0.560 0.964 0.821 CB 1.624 29 residues pruned to eliminate duplicates Z: 29 35.516 2.262 0.749 0.574 0.964 0.714 CB 1.638 29 residues pruned to eliminate duplicates Z: 68 32.210 2.131 0.591 0.482 0.881 0.701 CB 1.342 68 residues pruned to eliminate duplicates Z: 30 32.770 2.204 0.765 0.562 0.931 0.724 CB 1.582 30 residues pruned to eliminate duplicates Z: 50 41.863 2.278 0.708 0.600 0.939 0.755 CB 1.488 50 residues pruned to eliminate duplicates Z: 42 33.339 2.202 0.666 0.484 0.927 0.512 CB 1.555 42 residues pruned to eliminate duplicates Z: 51 39.336 2.251 0.689 0.554 0.940 0.700 CB 1.476 51 residues pruned to eliminate duplicates Z: 39 33.135 2.236 0.724 0.485 0.895 0.632 CB 1.583 39 residues pruned to eliminate duplicates Z: 29 38.776 2.261 0.803 0.565 1.000 0.714 CB 1.688 29 residues pruned to eliminate duplicates Z: 62 38.215 2.212 0.672 0.526 0.934 0.639 CB 1.380 62 residues pruned to eliminate duplicates Z: 63 41.291 2.184 0.665 0.541 0.952 0.597 CB 1.456 63 residues pruned to eliminate duplicates Z: 53 40.043 2.225 0.725 0.586 0.942 0.673 CB 1.414 54 residues pruned to eliminate duplicates Z: 10 12.955 2.092 0.447 0.813 0.778 0.778 CB 1.397 10 residues pruned to eliminate duplicates Z: 52 38.416 2.226 0.588 0.596 0.941 0.647 CB 1.475 52 residues pruned to eliminate duplicates Z: 37 30.802 2.071 0.790 0.477 0.917 0.639 CB 1.546 37 residues pruned to eliminate duplicates Z: 53 32.431 2.153 0.640 0.539 0.865 0.673 CB 1.416 53 residues pruned to eliminate duplicates Z: 38 36.437 2.196 0.793 0.532 0.946 0.703 CB 1.558 36 residues pruned to eliminate duplicates Z: 9 17.755 2.074 0.620 0.812 1.000 0.750 CB 1.424 9 residues pruned to eliminate duplicates Z: 30 21.081 2.073 0.843 0.555 0.793 0.552 CB 1.225 30 residues pruned to eliminate duplicates Z: 6 19.696 2.055 0.897 0.750 1.000 0.600 CB 1.807 6 residues pruned to eliminate duplicates Z: 70 40.716 2.082 0.835 0.546 0.913 0.551 CB 1.344 70 residues pruned to eliminate duplicates Z: 12 21.162 2.140 0.963 0.618 1.000 0.818 CB 1.359 12 residues pruned to eliminate duplicates Z: 8 18.900 2.073 0.932 0.587 1.000 0.571 CB 1.641 8 residues pruned to eliminate duplicates Z: 7 4.055 2.073 0.542 0.306 0.500 0.333 CB 1.285 7 residues pruned to eliminate duplicates Z: 11 7.442 2.025 1.172 0.226 0.600 0.200 CB 1.228 11 residues pruned to eliminate duplicates Z: 14 6.818 2.028 0.799 0.367 0.692 0.308 CB 0.863 14 residues pruned to eliminate duplicates Z: 89 45.454 2.070 0.804 0.544 0.898 0.602 CB 1.384 92 residues pruned to eliminate duplicates Z: 6 11.079 1.794 1.283 0.545 1.000 0.400 CB 1.158 6 residues pruned to eliminate duplicates Z: 23 17.581 1.913 0.584 0.512 0.864 0.591 CB 1.416 23 residues pruned to eliminate duplicates Z: 60 31.240 1.971 0.796 0.444 0.898 0.508 CB 1.355 33 residues pruned to eliminate duplicates Z: 6 5.009 1.611 0.600 0.357 0.800 0.400 O 1.267 6 residues pruned to eliminate duplicates Z: 35 24.046 1.828 0.828 0.408 0.853 0.500 CB 1.594 35 residues pruned to eliminate duplicates Z: 42 23.535 2.007 0.731 0.469 0.829 0.585 CB 1.317 42 residues pruned to eliminate duplicates Z: 14 19.342 2.041 0.538 0.782 0.846 0.769 CB 1.576 14 residues pruned to eliminate duplicates Z: 16 16.394 2.056 0.640 0.572 0.733 0.600 CB 1.596 16 residues pruned to eliminate duplicates Z: 24 11.263 1.875 0.656 0.407 0.696 0.478 CB 1.199 24 residues pruned to eliminate duplicates Z: 13 21.881 1.971 0.916 0.839 0.917 0.750 CB 1.363 13 residues pruned to eliminate duplicates Z: 26 27.843 2.031 0.874 0.609 0.880 0.600 CB 1.499 26 residues pruned to eliminate duplicates Z: 17 23.972 2.031 0.902 0.652 0.875 0.562 CB 1.539 17 residues pruned to eliminate duplicates Z: 34 29.402 1.970 0.915 0.500 0.939 0.545 CB 1.445 34 residues pruned to eliminate duplicates Z: 12 25.808 2.153 0.913 0.821 0.909 0.818 CB 1.572 12 residues pruned to eliminate duplicates Z: 23 13.902 2.064 0.667 0.441 0.682 0.500 CB 1.342 23 residues pruned to eliminate duplicates Z: 14 16.208 1.984 0.911 0.693 0.846 0.615 CB 1.175 14 residues pruned to eliminate duplicates Z: 26 27.835 1.979 1.041 0.616 0.840 0.640 CB 1.470 26 residues pruned to eliminate duplicates Z: 53 33.128 1.971 0.968 0.549 0.846 0.385 CB 1.335 53 residues pruned to eliminate duplicates Z: 46 29.169 2.017 0.754 0.518 0.889 0.578 CB 1.359 46 residues pruned to eliminate duplicates Z: 29 30.839 2.012 0.878 0.549 0.964 0.750 CB 1.525 29 residues pruned to eliminate duplicates Z: 18 14.589 1.881 0.879 0.436 0.824 0.471 CB 1.298 18 residues pruned to eliminate duplicates Z: 16 14.659 1.968 0.848 0.671 0.667 0.600 CB 1.333 16 residues pruned to eliminate duplicates Z: 24 19.081 2.039 0.925 0.424 0.739 0.435 CB 1.485 24 residues pruned to eliminate duplicates Z: 39 26.943 2.028 0.734 0.490 0.842 0.421 CB 1.491 39 residues pruned to eliminate duplicates Z: 16 9.943 1.891 0.769 0.280 0.733 0.333 N 1.343 16 residues pruned to eliminate duplicates Z: 22 19.541 2.035 0.846 0.350 0.905 0.429 CB 1.476 22 residues pruned to eliminate duplicates Z: 18 18.919 2.015 0.874 0.387 0.824 0.647 N 1.664 18 residues pruned to eliminate duplicates Z: 21 17.492 2.022 0.978 0.365 0.850 0.400 CB 1.330 21 residues pruned to eliminate duplicates Z: 44 34.542 1.996 0.793 0.574 0.930 0.605 CB 1.474 38 residues pruned to eliminate duplicates Z: 8 6.043 1.685 0.327 0.504 1.000 0.714 CA 1.018 8 residues pruned to eliminate duplicates Z: 45 34.544 2.125 0.712 0.529 0.932 0.636 CB 1.494 36 residues pruned to eliminate duplicates Z: 6 5.797 1.894 0.194 0.444 1.000 0.400 CB 1.214 Z: 17 29.257 2.078 0.795 0.793 1.000 0.625 CB 1.517 23 residues pruned to eliminate duplicates Z: 60 39.779 2.126 0.738 0.556 0.932 0.644 CB 1.424 60 residues pruned to eliminate duplicates Z: 55 45.780 2.154 0.851 0.600 0.963 0.630 CB 1.476 55 residues pruned to eliminate duplicates Z: 15 20.138 1.736 1.121 0.807 0.786 0.714 CB 1.424 15 residues pruned to eliminate duplicates Z: 20 23.407 2.160 0.804 0.507 0.947 0.579 CB 1.445 20 residues pruned to eliminate duplicates Z: 47 33.244 2.119 0.783 0.486 0.891 0.478 CB 1.477 47 residues pruned to eliminate duplicates Z: 36 29.283 2.127 0.736 0.515 0.914 0.486 CB 1.444 36 residues pruned to eliminate duplicates Z: 27 20.332 2.024 0.689 0.548 0.846 0.500 CB 1.316 27 residues pruned to eliminate duplicates Z: 24 19.975 2.082 0.643 0.475 0.870 0.435 CB 1.436 24 residues pruned to eliminate duplicates Z: 43 33.214 2.125 0.711 0.484 0.976 0.548 CB 1.468 43 residues pruned to eliminate duplicates Z: 44 34.870 2.118 0.737 0.491 0.977 0.605 CB 1.493 44 residues pruned to eliminate duplicates Z: 8 6.848 1.542 0.150 0.555 1.000 0.714 N 1.384 8 residues pruned to eliminate duplicates Z: 56 37.957 2.138 0.756 0.530 0.909 0.618 CB 1.456 56 residues pruned to eliminate duplicates Z: 33 26.728 2.129 0.707 0.463 0.938 0.500 CB 1.440 33 residues pruned to eliminate duplicates Z: 53 30.834 2.073 0.638 0.535 0.865 0.519 CB 1.406 53 residues pruned to eliminate duplicates Z: 56 41.240 2.159 0.745 0.560 0.945 0.618 CB 1.473 56 residues pruned to eliminate duplicates Z: 51 32.641 2.073 0.823 0.502 0.840 0.660 CB 1.451 51 residues pruned to eliminate duplicates Z: 53 37.816 2.100 0.681 0.548 0.981 0.615 CB 1.445 53 residues pruned to eliminate duplicates Z: 42 39.714 2.198 0.691 0.603 0.976 0.707 CB 1.551 42 residues pruned to eliminate duplicates Z: 53 38.029 2.125 0.681 0.561 0.942 0.558 CB 1.477 53 residues pruned to eliminate duplicates Z: 47 30.944 2.086 0.733 0.559 0.870 0.565 CB 1.371 47 residues pruned to eliminate duplicates Z: 45 42.355 2.200 0.718 0.588 0.977 0.500 CB 1.588 45 residues pruned to eliminate duplicates Z: 53 37.188 2.156 0.683 0.548 0.904 0.635 CB 1.500 53 residues pruned to eliminate duplicates Z: 78 36.818 2.124 0.662 0.490 0.831 0.571 CB 1.445 78 residues pruned to eliminate duplicates Z: 52 34.774 2.118 0.721 0.558 0.843 0.667 CB 1.497 52 residues pruned to eliminate duplicates Z: 52 34.180 2.119 0.736 0.575 0.863 0.569 CB 1.402 52 residues pruned to eliminate duplicates Z: 53 43.217 2.126 0.921 0.551 0.904 0.500 CB 1.545 53 residues pruned to eliminate duplicates Z: 68 26.966 2.038 0.719 0.424 0.791 0.493 CB 1.287 68 residues pruned to eliminate duplicates Z: 54 41.887 2.141 0.839 0.570 0.925 0.585 CB 1.477 54 residues pruned to eliminate duplicates Z: 45 40.067 2.187 0.890 0.578 0.932 0.545 CB 1.456 45 residues pruned to eliminate duplicates Z: 53 43.587 2.168 0.872 0.562 0.942 0.558 CB 1.488 53 residues pruned to eliminate duplicates Z: 48 36.607 2.162 0.700 0.568 0.915 0.489 CB 1.486 48 residues pruned to eliminate duplicates 236 residues left after pruning, divided into chains as follows: A: 6 B: 160 C: 10 D: 45 E: 15 CC for partial structure against native data = 36.67 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.851, Connect. = 0.718 for dens.mod. cycle 1 = 0.300, Contrast = 0.981, Connect. = 0.750 for dens.mod. cycle 2 = 0.300, Contrast = 1.137, Connect. = 0.771 for dens.mod. cycle 3 = 0.300, Contrast = 1.161, Connect. = 0.771 for dens.mod. cycle 4 = 0.300, Contrast = 1.172, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 1.169, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 1.169, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 1.163, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 1.158, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 1.151, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1560 peaks > 0.5 sigma used to seed fragment search Space for about 779 unique residues taking solvent into account 266 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 38.165 2.216 0.887 0.923 1.000 1.000 CB 1.714 B: 14 20.779 2.238 0.290 0.906 1.000 0.769 CB 1.419 C: 14 35.592 2.358 0.935 0.925 1.000 0.923 CB 1.519 14 residues pruned to eliminate duplicates D: 7 15.835 1.900 1.261 0.656 0.833 0.667 N 1.561 7 residues pruned to eliminate duplicates E: 28 34.327 2.301 0.874 0.504 0.926 0.593 CB 1.648 F: 8 18.456 2.231 0.455 0.855 1.000 0.714 CB 1.585 G: 16 43.819 2.221 1.134 0.860 1.000 0.733 CB 1.755 15 residues pruned to eliminate duplicates H: 14 24.269 1.890 0.973 0.880 1.000 0.769 CB 1.308 12 residues pruned to eliminate duplicates I: 16 32.076 2.133 1.083 0.834 0.867 0.733 CB 1.612 16 residues pruned to eliminate duplicates J: 16 18.595 1.869 0.632 0.798 0.933 0.733 CB 1.300 16 residues pruned to eliminate duplicates K: 14 24.390 2.174 0.643 0.929 0.923 0.923 CB 1.435 L: 14 22.189 2.289 0.679 0.634 0.846 0.462 CB 1.669 10 residues pruned to eliminate duplicates M: 34 23.961 2.296 0.491 0.487 0.848 0.515 CB 1.456 18 residues pruned to eliminate duplicates N: 30 24.289 2.197 0.977 0.433 0.862 0.483 CB 1.291 30 residues pruned to eliminate duplicates O: 15 30.769 2.146 0.977 0.919 1.000 0.929 CB 1.366 14 residues pruned to eliminate duplicates P: 15 42.800 2.343 0.957 0.898 1.000 0.857 CB 1.785 14 residues pruned to eliminate duplicates Q: 9 24.426 2.144 0.633 0.843 1.000 0.750 CB 1.837 R: 7 5.659 2.174 0.477 0.776 0.833 0.500 CB 0.677 7 residues pruned to eliminate duplicates S: 28 26.994 2.302 0.744 0.476 0.889 0.556 CB 1.492 28 residues pruned to eliminate duplicates T: 7 10.162 1.964 0.504 0.752 1.000 0.500 CB 1.122 U: 12 37.137 2.222 1.290 0.926 1.000 0.909 CB 1.544 12 residues pruned to eliminate duplicates V: 11 19.397 2.293 0.136 0.901 1.000 0.900 CB 1.682 11 residues pruned to eliminate duplicates W: 12 23.968 2.300 0.665 0.925 1.000 1.000 CB 1.325 12 residues pruned to eliminate duplicates X: 9 4.563 1.928 0.326 0.266 0.750 0.375 CB 1.098 Y: 8 24.305 1.928 1.385 0.860 1.000 0.714 CB 1.469 15 residues pruned to eliminate duplicates Z: 15 39.326 2.257 0.937 0.863 1.000 0.786 CB 1.765 15 residues pruned to eliminate duplicates Z: 13 22.284 2.223 0.437 0.926 1.000 1.000 CB 1.411 13 residues pruned to eliminate duplicates Z: 13 19.241 2.068 0.743 0.894 1.000 1.000 CB 1.106 7 residues pruned to eliminate duplicates Z: 16 43.446 2.244 1.025 0.897 1.000 0.867 CB 1.768 16 residues pruned to eliminate duplicates Z: 56 36.684 2.152 0.763 0.549 0.909 0.636 CB 1.367 23 residues pruned to eliminate duplicates Z: 9 18.449 2.101 0.368 0.864 1.000 1.000 CB 1.664 9 residues pruned to eliminate duplicates Z: 11 16.301 1.937 0.447 0.916 1.000 0.700 CB 1.299 12 residues pruned to eliminate duplicates Z: 47 24.177 2.092 0.624 0.564 0.826 0.587 CB 1.193 24 residues pruned to eliminate duplicates Z: 13 20.557 1.891 0.837 0.856 1.000 0.583 CB 1.260 Z: 17 35.142 2.102 1.206 0.878 0.938 0.562 CB 1.466 17 residues pruned to eliminate duplicates Z: 7 17.866 2.284 0.454 0.897 1.000 1.000 CB 1.571 7 residues pruned to eliminate duplicates Z: 12 25.110 2.304 0.863 0.891 0.909 0.818 CB 1.395 12 residues pruned to eliminate duplicates Z: 10 14.926 2.153 0.546 0.811 0.889 0.778 CB 1.282 10 residues pruned to eliminate duplicates Z: 8 8.188 2.021 0.611 0.685 0.857 0.714 CB 0.936 8 residues pruned to eliminate duplicates Z: 31 30.544 2.270 0.631 0.560 0.967 0.733 CB 1.470 25 residues pruned to eliminate duplicates Z: 13 31.844 2.311 0.888 0.903 1.000 0.917 CB 1.501 13 residues pruned to eliminate duplicates Z: 13 29.308 1.906 0.842 0.914 1.000 0.750 CA 1.704 9 residues pruned to eliminate duplicates Z: 76 43.489 2.144 0.734 0.598 0.947 0.653 CB 1.300 76 residues pruned to eliminate duplicates Z: 13 19.014 1.962 0.552 0.850 0.917 0.667 CB 1.456 12 residues pruned to eliminate duplicates Z: 9 15.476 1.900 1.352 0.842 0.875 0.625 N 1.043 9 residues pruned to eliminate duplicates Z: 9 25.397 2.163 0.884 0.901 0.875 0.875 CB 1.798 9 residues pruned to eliminate duplicates Z: 16 26.846 1.893 0.895 0.838 1.000 0.733 CB 1.444 17 residues pruned to eliminate duplicates Z: 11 26.336 2.059 0.766 0.915 1.000 0.900 CB 1.618 11 residues pruned to eliminate duplicates Z: 10 5.143 2.042 0.718 0.309 0.556 0.222 CB 1.087 Z: 13 24.765 1.872 0.882 0.884 1.000 1.000 CB 1.466 13 residues pruned to eliminate duplicates Z: 32 36.284 2.272 0.907 0.502 0.968 0.677 CB 1.551 33 residues pruned to eliminate duplicates Z: 6 17.640 2.069 0.597 0.877 1.000 1.000 CA 1.733 Z: 21 22.328 2.231 0.681 0.469 0.850 0.550 CB 1.616 21 residues pruned to eliminate duplicates Z: 13 27.975 2.051 0.966 0.911 0.917 0.917 CB 1.548 13 residues pruned to eliminate duplicates Z: 13 24.726 2.123 1.180 0.901 1.000 0.750 CB 1.101 13 residues pruned to eliminate duplicates Z: 14 32.384 2.132 0.984 0.909 1.000 1.000 CB 1.507 15 residues pruned to eliminate duplicates Z: 10 8.366 1.790 0.536 0.403 0.889 0.667 N 1.264 Z: 76 42.352 2.195 0.812 0.468 0.893 0.680 CB 1.422 82 residues pruned to eliminate duplicates Z: 13 18.289 2.292 0.336 0.902 1.000 1.000 CB 1.231 13 residues pruned to eliminate duplicates Z: 8 5.984 1.788 0.593 0.345 0.857 0.571 N 1.097 Z: 6 3.044 1.975 0.049 0.425 0.800 0.800 CB 0.888 6 residues pruned to eliminate duplicates Z: 13 18.041 1.945 0.748 0.808 1.000 0.583 CB 1.170 13 residues pruned to eliminate duplicates Z: 7 3.444 1.714 0.743 0.671 0.667 0.667 CB 0.603 Z: 34 21.262 2.141 0.665 0.514 0.879 0.424 CB 1.165 34 residues pruned to eliminate duplicates Z: 19 20.055 2.212 0.496 0.586 0.944 0.722 CB 1.393 19 residues pruned to eliminate duplicates Z: 80 36.325 2.124 0.683 0.564 0.848 0.608 CB 1.267 80 residues pruned to eliminate duplicates Z: 9 15.151 2.029 0.813 0.496 0.875 0.375 N 1.671 Z: 38 25.207 2.193 0.750 0.400 0.865 0.459 CB 1.387 38 residues pruned to eliminate duplicates Z: 15 9.580 1.952 0.494 0.420 0.929 0.786 CB 1.028 15 residues pruned to eliminate duplicates Z: 11 12.833 1.991 0.170 0.832 1.000 0.700 CB 1.307 11 residues pruned to eliminate duplicates Z: 7 7.732 1.951 0.770 0.751 0.833 0.667 CB 0.877 Z: 22 18.722 2.051 0.588 0.692 0.952 0.667 CB 1.105 22 residues pruned to eliminate duplicates Z: 43 34.407 2.140 0.801 0.509 0.952 0.571 CB 1.434 21 residues pruned to eliminate duplicates Z: 7 8.432 2.112 0.483 0.361 0.833 0.500 CB 1.532 Z: 16 8.502 1.928 0.501 0.345 0.800 0.600 CB 1.122 16 residues pruned to eliminate duplicates Z: 20 20.551 2.155 0.390 0.741 0.895 0.789 CB 1.417 20 residues pruned to eliminate duplicates Z: 12 18.346 1.884 0.738 0.861 1.000 0.636 CB 1.241 11 residues pruned to eliminate duplicates Z: 7 16.160 2.267 0.393 0.792 1.000 0.667 CB 1.617 7 residues pruned to eliminate duplicates Z: 16 11.231 1.854 0.685 0.359 0.800 0.267 CB 1.350 16 residues pruned to eliminate duplicates Z: 12 18.070 2.073 0.807 0.746 0.818 0.636 CB 1.427 12 residues pruned to eliminate duplicates Z: 21 19.170 2.119 0.704 0.538 0.800 0.500 CB 1.429 21 residues pruned to eliminate duplicates Z: 9 7.560 1.981 0.314 0.908 1.000 1.000 CB 0.730 Z: 9 7.481 1.893 0.313 0.352 0.875 0.500 CB 1.427 8 residues pruned to eliminate duplicates Z: 32 27.410 2.152 0.782 0.462 0.935 0.581 CB 1.426 32 residues pruned to eliminate duplicates Z: 14 19.107 1.938 0.919 0.923 0.923 0.923 CB 1.085 14 residues pruned to eliminate duplicates Z: 9 9.570 1.769 0.119 0.865 1.000 0.875 O 1.252 9 residues pruned to eliminate duplicates Z: 28 32.165 2.283 0.836 0.512 0.926 0.556 CB 1.576 28 residues pruned to eliminate duplicates Z: 12 17.454 1.903 0.572 0.883 1.000 0.909 CB 1.272 12 residues pruned to eliminate duplicates Z: 25 16.451 2.162 0.463 0.574 0.792 0.458 CB 1.249 25 residues pruned to eliminate duplicates Z: 15 27.964 2.321 0.603 0.675 1.000 0.786 CB 1.710 15 residues pruned to eliminate duplicates Z: 45 27.469 2.099 0.712 0.645 0.909 0.705 CB 1.107 45 residues pruned to eliminate duplicates Z: 11 20.219 2.138 0.773 0.884 1.000 0.900 CB 1.219 11 residues pruned to eliminate duplicates Z: 8 17.301 2.074 0.619 0.761 1.000 0.714 CB 1.545 8 residues pruned to eliminate duplicates Z: 23 36.535 2.322 0.923 0.615 1.000 0.636 CB 1.564 23 residues pruned to eliminate duplicates Z: 13 12.037 2.062 0.083 0.898 1.000 0.833 CB 1.113 13 residues pruned to eliminate duplicates Z: 10 12.546 2.051 0.504 0.808 0.889 0.778 CB 1.166 10 residues pruned to eliminate duplicates Z: 13 25.927 2.186 0.917 0.853 1.000 0.917 CB 1.321 13 residues pruned to eliminate duplicates Z: 76 36.413 2.118 0.631 0.572 0.920 0.733 CB 1.234 76 residues pruned to eliminate duplicates Z: 21 10.825 2.226 0.259 0.430 0.700 0.550 CB 1.327 21 residues pruned to eliminate duplicates Z: 23 28.232 2.270 0.987 0.507 0.864 0.591 CB 1.535 23 residues pruned to eliminate duplicates Z: 21 13.065 1.858 0.559 0.574 0.800 0.450 CB 1.174 21 residues pruned to eliminate duplicates Z: 15 18.514 1.787 0.549 0.896 1.000 0.857 CB 1.281 14 residues pruned to eliminate duplicates Z: 15 29.813 1.895 1.182 0.821 0.929 0.357 CB 1.570 15 residues pruned to eliminate duplicates Z: 10 15.851 1.984 0.598 0.885 1.000 0.889 CB 1.203 10 residues pruned to eliminate duplicates Z: 12 22.393 2.167 0.781 0.882 1.000 1.000 CB 1.265 12 residues pruned to eliminate duplicates Z: 51 37.579 2.122 0.751 0.563 0.940 0.520 CB 1.430 55 residues pruned to eliminate duplicates Z: 15 25.493 1.803 0.935 0.831 1.000 0.714 CB 1.468 15 residues pruned to eliminate duplicates Z: 8 4.222 1.891 0.078 0.227 0.857 0.571 CB 1.256 8 residues pruned to eliminate duplicates Z: 55 43.734 2.328 0.917 0.497 0.852 0.519 CB 1.570 59 residues pruned to eliminate duplicates Z: 13 26.024 2.119 0.954 0.888 1.000 0.583 CB 1.308 13 residues pruned to eliminate duplicates Z: 6 5.296 1.613 0.417 0.457 0.800 0.600 N 1.354 Z: 6 6.590 1.805 0.647 0.592 0.600 0.600 CB 1.513 6 residues pruned to eliminate duplicates Z: 19 18.414 1.911 0.751 0.793 0.889 0.611 CB 1.128 19 residues pruned to eliminate duplicates Z: 11 8.336 2.087 0.368 0.428 0.800 0.600 CB 1.244 4 residues pruned to eliminate duplicates Z: 23 15.144 1.868 0.587 0.541 0.909 0.591 CB 1.151 23 residues pruned to eliminate duplicates Z: 16 25.345 2.176 1.126 0.851 0.867 0.600 CB 1.208 16 residues pruned to eliminate duplicates Z: 15 15.535 1.732 0.538 0.918 1.000 0.786 CB 1.099 15 residues pruned to eliminate duplicates Z: 16 6.082 1.669 0.713 0.155 0.733 0.467 N 1.143 16 residues pruned to eliminate duplicates Z: 18 17.086 2.112 0.672 0.532 0.882 0.471 CB 1.288 29 residues pruned to eliminate duplicates Z: 20 20.374 2.181 0.854 0.702 0.895 0.737 CB 1.075 20 residues pruned to eliminate duplicates Z: 13 21.607 1.826 1.179 0.868 1.000 0.833 CB 1.146 13 residues pruned to eliminate duplicates Z: 10 22.463 2.046 0.803 0.857 0.889 0.778 CB 1.683 10 residues pruned to eliminate duplicates Z: 8 11.768 2.178 0.280 0.879 1.000 1.000 CB 1.157 8 residues pruned to eliminate duplicates Z: 16 42.540 2.163 1.252 0.881 1.000 0.733 CB 1.632 16 residues pruned to eliminate duplicates Z: 38 27.673 2.158 0.770 0.437 0.838 0.595 CB 1.516 38 residues pruned to eliminate duplicates Z: 13 29.165 1.970 0.893 0.894 1.000 0.833 CB 1.620 13 residues pruned to eliminate duplicates Z: 15 21.607 2.119 0.809 0.463 1.000 0.500 CB 1.565 15 residues pruned to eliminate duplicates Z: 11 4.302 1.875 0.085 0.320 0.700 0.300 CB 1.164 9 residues pruned to eliminate duplicates Z: 11 19.351 1.960 0.716 0.901 1.000 0.900 CB 1.298 11 residues pruned to eliminate duplicates Z: 14 23.214 2.187 0.605 0.830 0.923 0.846 CB 1.494 14 residues pruned to eliminate duplicates Z: 10 4.351 1.710 0.429 0.314 0.667 0.444 CB 1.093 10 residues pruned to eliminate duplicates Z: 76 41.005 2.138 0.709 0.573 0.933 0.693 CB 1.294 76 residues pruned to eliminate duplicates Z: 27 27.540 2.111 0.741 0.489 0.923 0.500 CB 1.610 27 residues pruned to eliminate duplicates Z: 15 9.671 1.998 0.378 0.442 0.929 0.571 CB 1.074 15 residues pruned to eliminate duplicates Z: 13 19.379 1.930 0.889 0.871 1.000 0.917 CB 1.119 14 residues pruned to eliminate duplicates Z: 25 21.319 2.156 0.626 0.384 0.875 0.542 CB 1.604 25 residues pruned to eliminate duplicates Z: 13 21.327 2.009 0.707 0.868 1.000 0.750 CB 1.312 13 residues pruned to eliminate duplicates Z: 7 5.350 1.722 0.353 0.423 0.833 0.667 O 1.218 Z: 10 8.974 1.804 0.419 0.837 0.889 0.778 CB 0.984 10 residues pruned to eliminate duplicates Z: 8 3.877 1.506 0.614 0.220 0.714 0.571 N 1.173 Z: 9 8.900 1.798 0.743 0.328 0.875 0.625 N 1.385 9 residues pruned to eliminate duplicates Z: 16 9.211 2.069 0.444 0.261 0.867 0.467 CB 1.207 16 residues pruned to eliminate duplicates Z: 11 17.590 1.919 0.822 0.833 1.000 0.800 CB 1.194 11 residues pruned to eliminate duplicates Z: 9 3.434 1.686 0.402 0.315 0.750 0.500 CB 0.841 Z: 8 7.767 2.076 0.432 0.205 1.000 0.714 CB 1.401 8 residues pruned to eliminate duplicates Z: 10 10.787 1.803 0.545 0.797 0.778 0.556 CB 1.279 10 residues pruned to eliminate duplicates Z: 11 16.653 1.959 0.623 0.879 1.000 0.800 CB 1.201 11 residues pruned to eliminate duplicates 6 0.720 1.914 0.526 0.745 0.800 0.600 CB 0.111 ? Z: 7 10.341 2.054 0.114 0.804 1.000 1.000 CB 1.415 7 residues pruned to eliminate duplicates Z: 18 18.766 2.194 0.319 0.740 0.941 0.824 CB 1.348 18 residues pruned to eliminate duplicates Z: 12 15.692 1.840 0.544 0.892 1.000 0.818 CB 1.196 11 residues pruned to eliminate duplicates Z: 6 4.476 1.554 1.271 0.492 0.800 0.400 CB 0.715 Z: 6 3.675 1.876 0.416 0.288 0.800 0.600 CB 0.981 6 residues pruned to eliminate duplicates Z: 22 23.679 2.209 0.766 0.626 0.905 0.667 CB 1.300 22 residues pruned to eliminate duplicates Z: 18 20.132 2.123 0.899 0.466 0.882 0.529 CB 1.421 18 residues pruned to eliminate duplicates Z: 50 30.877 1.989 0.811 0.536 0.878 0.449 CB 1.347 57 residues pruned to eliminate duplicates Z: 10 8.401 1.917 0.268 0.860 1.000 0.889 CB 0.847 24 residues pruned to eliminate duplicates Z: 8 6.839 1.819 0.267 0.721 0.857 0.429 CB 1.071 8 residues pruned to eliminate duplicates Z: 27 29.379 2.199 1.017 0.498 0.808 0.538 CB 1.611 27 residues pruned to eliminate duplicates Z: 9 6.267 1.664 0.448 0.364 0.875 0.625 CB 1.215 Z: 8 10.842 1.828 0.709 0.562 0.857 0.286 CB 1.442 8 residues pruned to eliminate duplicates Z: 15 35.004 2.317 0.900 0.905 0.929 0.786 CB 1.630 15 residues pruned to eliminate duplicates Z: 7 3.545 1.491 0.244 0.378 0.667 0.667 N 1.333 Z: 12 13.421 2.090 0.883 0.880 1.000 0.727 CB 0.745 Z: 46 30.389 2.061 0.523 0.578 0.889 0.600 CB 1.505 46 residues pruned to eliminate duplicates Z: 12 19.418 1.848 1.042 0.836 0.909 0.727 CB 1.277 12 residues pruned to eliminate duplicates Z: 11 5.817 1.886 1.120 0.498 0.800 0.500 CB 0.576 Z: 16 11.944 1.763 0.769 0.484 0.800 0.533 CB 1.257 16 residues pruned to eliminate duplicates Z: 13 27.713 2.312 0.827 0.920 1.000 0.917 CB 1.334 13 residues pruned to eliminate duplicates Z: 8 11.578 1.970 0.488 0.829 0.857 0.714 CB 1.311 8 residues pruned to eliminate duplicates Z: 15 11.288 1.986 0.364 0.463 0.786 0.429 CB 1.472 15 residues pruned to eliminate duplicates Z: 6 11.388 2.124 0.562 0.621 1.000 1.000 CB 1.370 Z: 6 5.491 1.844 0.294 0.296 0.800 0.800 CB 1.616 Z: 13 5.059 1.577 0.865 0.234 0.667 0.500 N 1.015 Z: 14 13.529 1.807 0.424 0.805 1.000 1.000 CB 1.117 14 residues pruned to eliminate duplicates Z: 40 19.817 2.005 0.530 0.536 0.897 0.615 CB 1.112 40 residues pruned to eliminate duplicates 7 1.843 1.477 0.401 0.256 0.833 0.667 CB 0.578 ? Z: 18 21.693 1.922 0.571 0.692 0.941 0.588 CB 1.553 18 residues pruned to eliminate duplicates Z: 12 12.498 1.848 0.761 0.811 0.818 0.364 CB 1.079 12 residues pruned to eliminate duplicates Z: 12 22.509 1.974 0.898 0.815 0.818 0.545 CB 1.684 12 residues pruned to eliminate duplicates Z: 6 5.636 1.888 0.697 0.550 0.800 0.600 CB 0.936 6 residues pruned to eliminate duplicates Z: 6 3.418 1.984 0.189 0.387 0.800 0.600 CB 0.913 6 residues pruned to eliminate duplicates Z: 9 12.511 2.172 0.649 0.384 0.875 0.375 N 1.598 9 residues pruned to eliminate duplicates Z: 13 8.736 2.083 0.411 0.408 0.833 0.500 CB 1.134 Z: 6 2.671 1.090 0.744 0.698 0.800 0.600 N 0.656 6 1.420 1.460 0.059 0.296 0.600 0.400 N 0.860 ? Z: 20 24.454 1.946 0.683 0.771 0.895 0.579 CB 1.506 20 residues pruned to eliminate duplicates Z: 10 14.451 2.059 0.472 0.917 1.000 0.889 CB 1.121 10 residues pruned to eliminate duplicates Z: 6 4.201 1.744 0.042 0.515 0.800 0.800 CB 1.273 Z: 13 8.738 2.015 0.292 0.377 0.833 0.417 CB 1.325 13 residues pruned to eliminate duplicates Z: 23 24.146 2.347 0.687 0.561 0.864 0.545 CB 1.418 23 residues pruned to eliminate duplicates Z: 12 19.817 1.992 0.651 0.913 1.000 0.909 CB 1.286 12 residues pruned to eliminate duplicates Z: 21 21.536 2.096 0.677 0.580 0.900 0.750 CB 1.409 21 residues pruned to eliminate duplicates Z: 8 14.747 2.145 0.641 0.425 1.000 0.857 CB 1.712 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 8.570 1.938 0.600 0.308 0.889 0.556 CB 1.283 Z: 6 4.088 1.400 0.368 0.429 1.000 0.600 N 1.027 5 residues pruned to eliminate duplicates Z: 13 19.502 2.005 0.626 0.841 0.917 0.750 CB 1.405 13 residues pruned to eliminate duplicates Z: 24 20.829 2.143 0.832 0.377 0.826 0.565 CB 1.527 24 residues pruned to eliminate duplicates Z: 10 21.509 2.375 0.500 0.814 0.889 0.778 CB 1.724 10 residues pruned to eliminate duplicates Z: 11 21.503 2.252 0.808 0.677 0.900 0.600 CB 1.576 11 residues pruned to eliminate duplicates Z: 13 20.848 2.264 0.812 0.684 0.833 0.583 CB 1.487 13 residues pruned to eliminate duplicates Z: 10 19.594 2.394 0.631 0.738 0.889 0.778 CB 1.520 10 residues pruned to eliminate duplicates Z: 27 32.104 2.310 0.835 0.488 0.923 0.654 CB 1.628 27 residues pruned to eliminate duplicates Z: 17 28.219 2.324 0.754 0.541 0.938 0.625 CB 1.773 19 residues pruned to eliminate duplicates Z: 11 23.816 2.280 0.711 0.751 0.900 0.700 CB 1.714 11 residues pruned to eliminate duplicates Z: 29 30.384 2.313 0.713 0.466 0.893 0.571 CB 1.681 29 residues pruned to eliminate duplicates Z: 16 23.522 2.076 0.945 0.705 0.933 0.667 CB 1.338 14 residues pruned to eliminate duplicates Z: 7 18.008 2.010 1.379 0.511 1.000 0.833 CB 1.520 7 residues pruned to eliminate duplicates Z: 51 29.991 2.187 0.714 0.462 0.840 0.560 CB 1.401 51 residues pruned to eliminate duplicates Z: 41 37.381 2.247 0.842 0.558 0.900 0.575 CB 1.499 41 residues pruned to eliminate duplicates Z: 24 32.841 2.321 0.913 0.510 0.913 0.609 CB 1.672 24 residues pruned to eliminate duplicates Z: 23 22.644 2.152 0.931 0.334 0.818 0.545 CB 1.703 23 residues pruned to eliminate duplicates Z: 32 30.698 2.268 0.799 0.463 0.903 0.516 CB 1.554 32 residues pruned to eliminate duplicates Z: 29 24.163 2.301 0.743 0.459 0.750 0.464 CB 1.583 29 residues pruned to eliminate duplicates Z: 48 33.229 2.209 0.873 0.471 0.851 0.532 CB 1.418 48 residues pruned to eliminate duplicates Z: 25 25.321 2.220 0.897 0.460 0.875 0.458 CB 1.461 25 residues pruned to eliminate duplicates Z: 32 24.235 2.219 0.816 0.465 0.774 0.452 CB 1.446 32 residues pruned to eliminate duplicates Z: 29 32.083 2.284 0.868 0.515 0.893 0.536 CB 1.568 29 residues pruned to eliminate duplicates Z: 28 34.176 2.318 0.957 0.501 0.889 0.667 CB 1.631 28 residues pruned to eliminate duplicates Z: 20 20.295 2.264 0.829 0.370 0.895 0.526 CB 1.445 20 residues pruned to eliminate duplicates Z: 37 26.327 2.178 0.839 0.384 0.833 0.500 CB 1.486 37 residues pruned to eliminate duplicates Z: 21 28.157 2.204 0.803 0.626 0.900 0.600 CB 1.563 21 residues pruned to eliminate duplicates Z: 45 41.589 2.275 0.835 0.544 0.886 0.614 CB 1.623 45 residues pruned to eliminate duplicates Z: 17 35.343 2.366 1.041 0.721 0.938 0.750 CB 1.599 17 residues pruned to eliminate duplicates Z: 30 30.306 2.222 0.883 0.661 0.828 0.621 CB 1.399 42 residues pruned to eliminate duplicates Z: 19 30.721 2.291 0.949 0.664 0.833 0.667 CB 1.672 19 residues pruned to eliminate duplicates Z: 24 32.479 2.281 0.856 0.615 0.913 0.696 CB 1.571 24 residues pruned to eliminate duplicates Z: 18 31.860 2.314 0.805 0.727 0.941 0.706 CB 1.602 18 residues pruned to eliminate duplicates Z: 21 22.709 2.259 0.692 0.617 0.800 0.550 CB 1.488 21 residues pruned to eliminate duplicates Z: 32 33.978 2.290 0.792 0.548 0.903 0.677 CB 1.571 32 residues pruned to eliminate duplicates Z: 18 35.815 2.327 0.973 0.699 0.941 0.647 CB 1.677 18 residues pruned to eliminate duplicates Z: 16 44.767 2.419 1.122 0.823 1.000 0.800 CB 1.702 16 residues pruned to eliminate duplicates Z: 20 33.888 2.352 0.956 0.659 0.947 0.579 CB 1.539 20 residues pruned to eliminate duplicates Z: 31 38.120 2.324 0.977 0.494 0.967 0.733 CB 1.577 31 residues pruned to eliminate duplicates Z: 77 40.255 2.290 0.597 0.442 0.921 0.553 CB 1.456 77 residues pruned to eliminate duplicates Z: 32 33.685 2.306 0.858 0.468 0.968 0.516 CB 1.507 32 residues pruned to eliminate duplicates Z: 30 35.655 2.266 1.089 0.504 0.931 0.483 CB 1.495 30 residues pruned to eliminate duplicates Z: 28 32.825 2.307 0.821 0.462 0.963 0.519 CB 1.624 28 residues pruned to eliminate duplicates Z: 42 25.436 2.223 0.752 0.402 0.829 0.415 CB 1.364 42 residues pruned to eliminate duplicates Z: 31 32.638 2.293 0.902 0.458 0.933 0.467 CB 1.529 31 residues pruned to eliminate duplicates Z: 42 22.487 2.220 0.539 0.308 0.854 0.463 CB 1.490 42 residues pruned to eliminate duplicates Z: 23 30.942 2.311 0.864 0.551 0.955 0.636 CB 1.527 23 residues pruned to eliminate duplicates Z: 28 34.665 2.299 0.964 0.471 0.926 0.778 CB 1.643 28 residues pruned to eliminate duplicates Z: 29 21.056 2.039 0.938 0.299 0.821 0.464 CB 1.535 29 residues pruned to eliminate duplicates Z: 31 24.333 2.197 0.705 0.425 0.833 0.300 CB 1.538 31 residues pruned to eliminate duplicates Z: 38 29.248 2.219 0.731 0.457 0.838 0.514 CB 1.561 38 residues pruned to eliminate duplicates Z: 54 28.573 2.250 0.689 0.402 0.811 0.547 CB 1.411 65 residues pruned to eliminate duplicates Z: 29 32.132 2.278 0.825 0.449 0.964 0.500 CB 1.595 29 residues pruned to eliminate duplicates Z: 39 26.303 2.323 0.641 0.420 0.842 0.474 CB 1.445 39 residues pruned to eliminate duplicates Z: 57 36.094 2.260 0.741 0.436 0.929 0.500 CB 1.410 57 residues pruned to eliminate duplicates Z: 32 38.587 2.345 0.843 0.474 1.000 0.742 CB 1.646 32 residues pruned to eliminate duplicates Z: 48 40.366 2.258 0.879 0.504 0.894 0.617 CB 1.547 48 residues pruned to eliminate duplicates Z: 24 16.536 2.128 0.486 0.426 0.870 0.565 CB 1.354 24 residues pruned to eliminate duplicates Z: 50 43.470 2.331 0.821 0.546 0.918 0.592 CB 1.524 50 residues pruned to eliminate duplicates Z: 14 20.128 2.334 0.352 0.672 0.923 0.692 CB 1.636 14 residues pruned to eliminate duplicates Z: 25 26.381 2.341 0.698 0.603 0.792 0.667 CB 1.551 25 residues pruned to eliminate duplicates Z: 25 12.613 2.180 0.456 0.390 0.667 0.542 CB 1.366 25 residues pruned to eliminate duplicates Z: 40 15.111 2.032 0.421 0.316 0.795 0.513 CB 1.292 40 residues pruned to eliminate duplicates Z: 43 22.621 2.180 0.666 0.391 0.762 0.500 CB 1.415 43 residues pruned to eliminate duplicates Z: 25 26.590 2.352 0.684 0.537 0.875 0.583 CB 1.510 25 residues pruned to eliminate duplicates Z: 47 26.036 2.210 0.607 0.390 0.935 0.630 CB 1.299 47 residues pruned to eliminate duplicates Z: 25 29.039 2.380 0.708 0.565 0.875 0.708 CB 1.564 25 residues pruned to eliminate duplicates Z: 25 26.618 2.346 0.756 0.555 0.875 0.583 CB 1.429 25 residues pruned to eliminate duplicates Z: 29 31.582 2.355 0.742 0.568 0.857 0.643 CB 1.589 30 residues pruned to eliminate duplicates Z: 12 37.791 2.350 0.904 0.917 1.000 0.818 CB 1.797 12 residues pruned to eliminate duplicates Z: 18 35.042 2.422 0.838 0.699 0.882 0.647 CB 1.804 18 residues pruned to eliminate duplicates Z: 13 37.389 2.444 1.091 0.830 0.917 0.750 CB 1.733 13 residues pruned to eliminate duplicates Z: 32 28.237 2.356 0.621 0.522 0.839 0.484 CB 1.549 29 residues pruned to eliminate duplicates Z: 11 35.286 2.483 0.841 0.814 1.000 0.700 CB 1.857 11 residues pruned to eliminate duplicates Z: 35 25.023 2.298 0.594 0.490 0.853 0.471 CB 1.387 35 residues pruned to eliminate duplicates Z: 56 45.738 2.306 0.819 0.538 0.927 0.600 CB 1.528 56 residues pruned to eliminate duplicates Z: 35 30.357 2.296 0.736 0.482 0.853 0.559 CB 1.559 35 residues pruned to eliminate duplicates Z: 6 3.727 1.678 0.566 0.447 0.800 0.200 CB 0.837 6 residues pruned to eliminate duplicates Z: 65 32.111 2.142 0.686 0.406 0.875 0.469 CB 1.402 66 residues pruned to eliminate duplicates Z: 9 11.017 1.797 0.752 0.692 0.750 0.500 CB 1.384 9 residues pruned to eliminate duplicates Z: 15 10.856 1.798 0.466 0.563 0.857 0.429 CB 1.208 15 residues pruned to eliminate duplicates Z: 10 10.277 1.889 0.543 0.586 0.778 0.556 CB 1.392 10 residues pruned to eliminate duplicates Z: 12 13.848 1.970 0.452 0.820 0.909 0.727 CB 1.217 12 residues pruned to eliminate duplicates Z: 11 15.738 1.994 0.690 0.819 0.900 0.700 CB 1.245 11 residues pruned to eliminate duplicates Z: 27 14.597 2.018 0.497 0.565 0.885 0.577 CB 1.006 27 residues pruned to eliminate duplicates Z: 78 30.854 2.111 0.510 0.524 0.857 0.649 CB 1.257 78 residues pruned to eliminate duplicates Z: 16 13.612 1.985 0.537 0.641 0.933 0.533 CB 1.082 16 residues pruned to eliminate duplicates Z: 25 15.257 1.955 0.684 0.518 0.917 0.583 CB 1.015 38 residues pruned to eliminate duplicates Z: 19 14.566 1.864 0.793 0.586 0.889 0.667 CB 1.064 19 residues pruned to eliminate duplicates Z: 32 14.064 2.000 0.512 0.478 0.839 0.419 CB 1.018 32 residues pruned to eliminate duplicates Z: 30 18.401 2.100 0.682 0.567 0.897 0.552 CB 1.012 30 residues pruned to eliminate duplicates Z: 27 12.244 2.024 0.412 0.472 0.808 0.538 CB 1.070 27 residues pruned to eliminate duplicates Z: 8 11.510 2.189 0.749 0.574 1.000 0.714 CB 1.057 8 residues pruned to eliminate duplicates Z: 37 20.644 2.099 0.634 0.691 0.889 0.639 CB 0.948 37 residues pruned to eliminate duplicates Z: 13 9.283 2.088 0.508 0.467 0.917 0.500 CB 0.960 13 residues pruned to eliminate duplicates Z: 22 16.520 2.043 0.608 0.650 0.857 0.762 CB 1.114 22 residues pruned to eliminate duplicates Z: 32 15.363 2.141 0.477 0.461 0.839 0.484 CB 1.082 32 residues pruned to eliminate duplicates Z: 29 17.563 2.029 0.537 0.529 0.964 0.607 CB 1.073 29 residues pruned to eliminate duplicates Z: 24 17.133 2.153 0.615 0.546 0.913 0.565 CB 1.076 24 residues pruned to eliminate duplicates Z: 64 28.502 2.113 0.582 0.512 0.921 0.651 CB 1.153 64 residues pruned to eliminate duplicates Z: 23 12.328 2.002 0.611 0.406 0.909 0.455 CB 0.989 23 residues pruned to eliminate duplicates Z: 68 41.646 2.126 0.803 0.612 0.955 0.701 CB 1.249 68 residues pruned to eliminate duplicates Z: 31 20.506 2.159 0.608 0.542 0.933 0.700 CB 1.109 31 residues pruned to eliminate duplicates Z: 36 18.595 2.049 0.585 0.520 0.914 0.543 CB 1.037 36 residues pruned to eliminate duplicates Z: 45 22.344 2.071 0.492 0.578 0.909 0.659 CB 1.112 45 residues pruned to eliminate duplicates Z: 75 38.593 2.156 0.590 0.572 0.959 0.730 CB 1.272 75 residues pruned to eliminate duplicates Z: 18 13.769 1.979 0.476 0.624 0.824 0.529 CB 1.235 18 residues pruned to eliminate duplicates Z: 24 18.740 2.027 0.765 0.537 0.826 0.609 CB 1.276 24 residues pruned to eliminate duplicates Z: 23 24.763 2.245 0.789 0.625 0.864 0.727 CB 1.353 23 residues pruned to eliminate duplicates Z: 24 20.573 2.128 0.642 0.603 0.870 0.696 CB 1.280 24 residues pruned to eliminate duplicates Z: 54 35.523 2.153 0.619 0.579 0.962 0.679 CB 1.348 54 residues pruned to eliminate duplicates Z: 25 20.331 2.124 0.646 0.602 0.875 0.667 CB 1.231 25 residues pruned to eliminate duplicates Z: 53 33.082 2.205 0.633 0.586 0.923 0.750 CB 1.272 53 residues pruned to eliminate duplicates Z: 25 24.462 2.205 0.709 0.625 0.917 0.750 CB 1.285 25 residues pruned to eliminate duplicates Z: 25 17.803 2.197 0.546 0.600 0.875 0.750 CB 1.111 25 residues pruned to eliminate duplicates Z: 21 20.197 2.259 0.560 0.659 0.900 0.650 CB 1.228 21 residues pruned to eliminate duplicates Z: 56 29.538 2.149 0.478 0.609 0.945 0.655 CB 1.196 56 residues pruned to eliminate duplicates Z: 60 30.115 2.135 0.595 0.553 0.898 0.627 CB 1.217 60 residues pruned to eliminate duplicates Z: 35 27.428 2.234 0.559 0.584 0.912 0.647 CB 1.367 35 residues pruned to eliminate duplicates Z: 74 29.368 2.079 0.694 0.485 0.877 0.562 CB 1.130 74 residues pruned to eliminate duplicates Z: 75 40.110 2.185 0.558 0.584 0.973 0.716 CB 1.299 75 residues pruned to eliminate duplicates Z: 45 23.879 2.166 0.633 0.471 0.818 0.545 CB 1.281 45 residues pruned to eliminate duplicates Z: 18 18.890 2.278 0.449 0.495 0.941 0.471 CB 1.482 18 residues pruned to eliminate duplicates Z: 54 37.284 2.180 0.642 0.603 0.925 0.717 CB 1.403 54 residues pruned to eliminate duplicates Z: 76 37.634 2.151 0.683 0.563 0.907 0.613 CB 1.245 76 residues pruned to eliminate duplicates Z: 45 24.581 2.187 0.594 0.528 0.909 0.705 CB 1.137 45 residues pruned to eliminate duplicates Z: 11 13.227 2.239 0.288 0.582 0.900 0.600 CB 1.490 11 residues pruned to eliminate duplicates Z: 44 27.429 2.172 0.600 0.450 0.860 0.674 CB 1.472 44 residues pruned to eliminate duplicates Z: 22 16.398 2.168 0.526 0.397 0.857 0.476 CB 1.407 22 residues pruned to eliminate duplicates Z: 13 20.007 2.258 0.523 0.528 0.917 0.750 CB 1.783 13 residues pruned to eliminate duplicates Z: 32 30.536 2.162 0.589 0.539 1.000 0.774 CB 1.537 32 residues pruned to eliminate duplicates Z: 64 37.744 2.194 0.636 0.580 0.905 0.698 CB 1.357 64 residues pruned to eliminate duplicates Z: 29 32.630 2.250 0.578 0.600 1.000 0.786 CB 1.578 29 residues pruned to eliminate duplicates Z: 64 39.389 2.213 0.708 0.552 0.937 0.698 CB 1.333 64 residues pruned to eliminate duplicates Z: 75 38.130 2.185 0.592 0.598 0.919 0.689 CB 1.263 75 residues pruned to eliminate duplicates Z: 109 49.259 2.181 0.668 0.537 0.935 0.648 CB 1.344 109 residues pruned to eliminate duplicates Z: 64 40.098 2.150 0.753 0.568 0.952 0.698 CB 1.317 64 residues pruned to eliminate duplicates Z: 37 31.912 2.158 0.728 0.535 0.944 0.667 CB 1.459 37 residues pruned to eliminate duplicates Z: 32 27.908 2.197 0.683 0.519 0.903 0.774 CB 1.472 32 residues pruned to eliminate duplicates Z: 30 31.100 2.209 0.633 0.581 0.966 0.655 CB 1.534 30 residues pruned to eliminate duplicates Z: 30 34.255 2.202 0.718 0.574 1.000 0.724 CB 1.565 30 residues pruned to eliminate duplicates Z: 30 34.145 2.196 0.652 0.594 1.000 0.759 CB 1.598 30 residues pruned to eliminate duplicates Z: 35 31.209 2.246 0.647 0.506 0.971 0.676 CB 1.481 35 residues pruned to eliminate duplicates Z: 34 26.361 2.183 0.627 0.497 0.909 0.788 CB 1.425 34 residues pruned to eliminate duplicates Z: 78 39.897 2.131 0.700 0.536 0.922 0.623 CB 1.314 78 residues pruned to eliminate duplicates Z: 52 37.508 2.233 0.684 0.590 0.922 0.706 CB 1.389 53 residues pruned to eliminate duplicates Z: 10 13.896 2.110 0.284 0.849 1.000 0.778 CB 1.267 10 residues pruned to eliminate duplicates Z: 29 33.799 2.258 0.693 0.578 0.964 0.786 CB 1.608 29 residues pruned to eliminate duplicates Z: 12 14.127 1.866 0.452 0.817 0.909 0.909 CB 1.313 12 residues pruned to eliminate duplicates Z: 29 34.424 2.240 0.671 0.588 1.000 0.714 CB 1.597 29 residues pruned to eliminate duplicates Z: 12 16.626 1.918 0.442 0.856 0.909 0.818 CB 1.470 11 residues pruned to eliminate duplicates Z: 7 15.146 1.885 0.819 0.749 0.833 0.833 CB 1.733 Z: 7 13.287 1.920 0.622 0.724 0.833 0.667 CB 1.707 7 residues pruned to eliminate duplicates Z: 7 15.643 1.817 0.682 0.851 1.000 0.833 CA 1.546 7 residues pruned to eliminate duplicates Z: 8 13.979 2.012 0.839 0.501 0.857 0.714 N 1.665 8 residues pruned to eliminate duplicates Z: 13 15.589 2.073 0.915 0.462 0.917 0.667 CB 1.286 8 residues pruned to eliminate duplicates Z: 6 5.532 1.867 0.931 0.410 0.800 0.400 CB 0.942 6 residues pruned to eliminate duplicates Z: 14 16.685 2.034 0.970 0.445 1.000 0.615 CB 1.222 13 residues pruned to eliminate duplicates Z: 7 6.156 1.751 0.552 0.577 0.833 0.667 CB 1.031 7 residues pruned to eliminate duplicates Z: 55 25.231 1.995 0.629 0.471 0.778 0.444 CB 1.399 68 residues pruned to eliminate duplicates Z: 31 23.195 2.067 0.495 0.533 0.900 0.500 CB 1.475 31 residues pruned to eliminate duplicates Z: 36 25.730 2.095 0.617 0.495 0.914 0.514 CB 1.411 36 residues pruned to eliminate duplicates Z: 54 42.257 2.135 0.820 0.546 0.962 0.679 CB 1.485 54 residues pruned to eliminate duplicates Z: 32 25.370 2.123 0.754 0.454 0.871 0.452 CB 1.473 32 residues pruned to eliminate duplicates Z: 32 30.200 2.054 1.005 0.462 0.935 0.516 CB 1.464 32 residues pruned to eliminate duplicates Z: 34 25.775 2.066 0.811 0.490 0.879 0.515 CB 1.377 34 residues pruned to eliminate duplicates Z: 25 26.654 2.100 0.782 0.460 0.917 0.458 CB 1.651 25 residues pruned to eliminate duplicates Z: 16 17.561 2.092 0.929 0.513 0.800 0.467 CB 1.386 16 residues pruned to eliminate duplicates Z: 31 18.306 2.006 0.590 0.443 0.767 0.400 CB 1.451 31 residues pruned to eliminate duplicates Z: 34 27.776 2.113 0.821 0.456 0.909 0.545 CB 1.446 34 residues pruned to eliminate duplicates Z: 28 24.096 2.079 0.756 0.453 0.889 0.481 CB 1.500 28 residues pruned to eliminate duplicates Z: 44 29.028 2.107 0.612 0.468 0.930 0.465 CB 1.447 44 residues pruned to eliminate duplicates Z: 33 29.682 2.161 0.791 0.491 0.906 0.562 CB 1.511 33 residues pruned to eliminate duplicates Z: 43 26.318 2.065 0.457 0.481 0.929 0.524 CB 1.482 43 residues pruned to eliminate duplicates Z: 51 39.278 2.172 0.753 0.572 0.900 0.500 CB 1.513 51 residues pruned to eliminate duplicates Z: 27 28.153 2.116 0.750 0.470 0.923 0.423 CB 1.664 27 residues pruned to eliminate duplicates Z: 39 24.764 2.030 0.751 0.428 0.868 0.395 CB 1.403 39 residues pruned to eliminate duplicates Z: 29 24.962 2.084 0.700 0.490 0.893 0.536 CB 1.507 29 residues pruned to eliminate duplicates Z: 25 26.641 2.175 0.762 0.489 0.917 0.542 CB 1.566 25 residues pruned to eliminate duplicates Z: 42 20.133 1.975 0.594 0.418 0.780 0.366 CB 1.393 42 residues pruned to eliminate duplicates Z: 45 22.238 1.963 0.843 0.387 0.818 0.500 CB 1.278 45 residues pruned to eliminate duplicates Z: 7 7.641 2.127 0.958 0.406 0.667 0.500 CB 1.241 7 residues pruned to eliminate duplicates Z: 8 4.354 1.887 0.795 0.407 0.571 0.286 CB 0.937 8 residues pruned to eliminate duplicates Z: 7 2.896 1.861 0.586 0.238 0.667 0.500 CB 0.814 7 residues pruned to eliminate duplicates Z: 7 6.071 2.171 1.070 0.267 0.500 0.333 CB 1.438 7 residues pruned to eliminate duplicates Z: 8 6.237 2.069 0.856 0.233 0.714 0.286 CB 1.173 8 residues pruned to eliminate duplicates 9 1.919 1.653 0.514 0.112 0.500 0.125 CB 0.886 ? Z: 10 5.735 2.081 0.693 0.269 0.556 0.333 CB 1.270 10 residues pruned to eliminate duplicates Z: 19 10.089 2.049 0.379 0.344 0.833 0.500 CB 1.197 9 residues pruned to eliminate duplicates Z: 9 14.871 1.974 0.480 0.886 1.000 0.875 CB 1.298 9 residues pruned to eliminate duplicates Z: 13 11.120 1.861 0.490 0.724 0.833 0.583 CB 1.135 13 residues pruned to eliminate duplicates Z: 21 12.816 1.821 0.489 0.583 0.800 0.600 CB 1.220 21 residues pruned to eliminate duplicates Z: 18 9.415 1.736 0.288 0.566 0.765 0.529 CB 1.253 18 residues pruned to eliminate duplicates Z: 12 16.679 2.007 0.538 0.792 0.909 0.909 CB 1.387 12 residues pruned to eliminate duplicates Z: 32 18.649 1.999 0.615 0.460 0.839 0.581 CB 1.288 35 residues pruned to eliminate duplicates Z: 15 16.728 1.779 0.578 0.864 1.000 0.714 CB 1.168 15 residues pruned to eliminate duplicates Z: 40 33.831 2.019 0.811 0.638 0.923 0.641 CB 1.411 40 residues pruned to eliminate duplicates Z: 59 38.447 2.118 0.759 0.533 0.914 0.621 CB 1.435 70 residues pruned to eliminate duplicates Z: 51 39.849 2.156 0.760 0.545 0.940 0.620 CB 1.512 57 residues pruned to eliminate duplicates Z: 55 35.776 2.130 0.698 0.547 0.889 0.648 CB 1.448 55 residues pruned to eliminate duplicates Z: 43 37.215 2.135 0.763 0.615 0.929 0.619 CB 1.474 43 residues pruned to eliminate duplicates Z: 17 26.275 2.238 0.483 0.794 1.000 0.875 CB 1.530 17 residues pruned to eliminate duplicates Z: 53 35.931 2.121 0.668 0.542 0.923 0.596 CB 1.465 53 residues pruned to eliminate duplicates Z: 18 21.517 2.255 0.360 0.774 0.882 0.765 CB 1.513 18 residues pruned to eliminate duplicates Z: 56 35.904 2.083 0.718 0.525 0.891 0.509 CB 1.483 56 residues pruned to eliminate duplicates Z: 53 38.525 2.139 0.746 0.569 0.923 0.615 CB 1.449 53 residues pruned to eliminate duplicates Z: 44 38.533 2.147 0.787 0.615 0.953 0.558 CB 1.440 44 residues pruned to eliminate duplicates Z: 42 37.435 2.174 0.625 0.609 0.951 0.561 CB 1.569 42 residues pruned to eliminate duplicates Z: 22 27.243 2.116 0.668 0.709 0.952 0.667 CB 1.463 22 residues pruned to eliminate duplicates Z: 31 26.423 2.069 0.624 0.673 0.900 0.700 CB 1.360 108 residues pruned to eliminate duplicates 182 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 9 D: 161 CC for partial structure against native data = 28.29 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.814, Connect. = 0.692 for dens.mod. cycle 1 = 0.300, Contrast = 0.941, Connect. = 0.725 for dens.mod. cycle 2 = 0.300, Contrast = 1.075, Connect. = 0.753 for dens.mod. cycle 3 = 0.300, Contrast = 1.100, Connect. = 0.756 for dens.mod. cycle 4 = 0.300, Contrast = 1.113, Connect. = 0.759 for dens.mod. cycle 5 = 0.300, Contrast = 1.112, Connect. = 0.761 for dens.mod. cycle 6 = 0.300, Contrast = 1.114, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 1.111, Connect. = 0.763 for dens.mod. cycle 8 = 0.300, Contrast = 1.108, Connect. = 0.764 for dens.mod. cycle 9 = 0.300, Contrast = 1.104, Connect. = 0.765 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.53 - 4.35 - 3.78 - 3.43 - 3.17 - 2.98 - 2.83 - 2.70 - 2.60 - 2.51 0.749 0.801 0.799 0.756 0.746 0.709 0.699 0.681 0.610 0.552 0.846 0.908 0.904 0.872 0.862 0.828 0.822 0.808 0.730 0.647 N 2566 2572 2588 2539 2645 2558 2536 2657 2423 2518 Estimated mean FOM = 0.711 Pseudo-free CC = 73.09 % Best trace (cycle 2 with CC 38.29%) was saved as ./1vjr-2.5-parrot-noncs/1vjr-2.5-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 3.6 - FFTs and peak-searches 6.1 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 373.6 - Tripeptide search 4500.0 - Chain tracing 0.0 - NCS analysis 14.4 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:52:18 Total time: 4898.42 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 82.03 Used memory is bytes: 26006928