null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:13:52 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: ./1vli-2.4-parrot-hancs/1vli-2.4-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vli-2.4-parrot-hancs/1vli-2.4-parrot-hancs.ins Phases from ./1vli-2.4-parrot-hancs/1vli-2.4-parrot-hancs.phi Native data from ./1vli-2.4-parrot-hancs/1vli-2.4-parrot-hancs.hkl Listing output to ./1vli-2.4-parrot-hancs/1vli-2.4-parrot-hancs.lst Phases output to ./1vli-2.4-parrot-hancs/1vli-2.4-parrot-hancs.phs Poly-Ala trace output to ./1vli-2.4-parrot-hancs/1vli-2.4-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 32 2 1 Allowed origin shift code: 10 24667 Reflections read from file ./1vli-2.4-parrot-hancs/1vli-2.4-parrot-hancs.phi 24667 Reflections read from file ./1vli-2.4-parrot-hancs/1vli-2.4-parrot-hancs.hkl 24667 Unique data, highest resolution = 2.380 Angstroms Anisotropic scaling: intensities multiplied by 0.000014h^2 +0.000014k^2 +0.000007l^2 +0.000000kl +0.000000hl +0.000014hk 23 Reflections with d > 2.580 and 0 in range 2.580 > d > 2.380 added Density sharpening factor set to 0.18 Fourier grid = 128 x 128 x 44 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.691 = 0.300, Contrast = 0.247, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.353, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.607, Connect. = 0.746 for dens.mod. cycle 3 = 0.300, Contrast = 0.734, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.806, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.850, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.881, Connect. = 0.798 for dens.mod. cycle 7 = 0.300, Contrast = 0.901, Connect. = 0.802 for dens.mod. cycle 8 = 0.300, Contrast = 0.916, Connect. = 0.804 for dens.mod. cycle 9 = 0.300, Contrast = 0.924, Connect. = 0.807 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1396 peaks > 0.5 sigma used to seed fragment search Space for about 649 unique residues taking solvent into account 372 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 33.610 1.880 1.049 0.900 1.000 0.833 CA 1.469 B: 17 16.127 1.854 0.506 0.765 0.938 0.625 CB 1.217 C: 20 33.186 1.872 0.967 0.908 1.000 0.842 CB 1.469 19 residues pruned to eliminate duplicates D: 27 31.729 2.007 0.967 0.675 0.962 0.692 CB 1.395 E: 9 15.769 2.111 0.616 0.866 1.000 0.875 CB 1.196 10 residues pruned to eliminate duplicates F: 18 30.115 1.864 0.808 0.886 1.000 0.824 CA 1.563 17 residues pruned to eliminate duplicates G: 12 14.632 1.770 1.016 0.655 0.818 0.545 CB 1.309 H: 16 15.730 1.796 0.732 0.757 0.867 0.600 CB 1.199 16 residues pruned to eliminate duplicates I: 16 29.723 1.993 1.092 0.835 0.933 0.600 CB 1.477 16 residues pruned to eliminate duplicates J: 13 12.627 1.782 0.916 0.609 0.917 0.750 CB 1.050 K: 7 8.739 1.819 0.329 0.743 1.000 0.500 CB 1.187 7 residues pruned to eliminate duplicates L: 19 31.132 1.872 0.998 0.883 1.000 0.667 CA 1.419 19 residues pruned to eliminate duplicates M: 13 9.226 1.870 0.497 0.414 0.917 0.583 CB 1.136 N: 11 15.980 1.863 0.633 0.869 1.000 0.800 CB 1.213 O: 15 11.496 1.872 0.551 0.443 0.857 0.571 CB 1.309 P: 17 32.666 1.991 1.014 0.915 1.000 0.812 CB 1.439 17 residues pruned to eliminate duplicates Q: 67 35.594 1.927 0.743 0.568 0.894 0.545 CB 1.365 64 residues pruned to eliminate duplicates R: 9 6.542 2.007 0.306 0.384 0.750 0.375 CB 1.330 9 residues pruned to eliminate duplicates S: 15 28.765 2.021 0.703 0.901 1.000 0.929 CB 1.595 15 residues pruned to eliminate duplicates T: 17 9.233 1.850 0.363 0.296 0.875 0.688 CB 1.315 U: 13 9.705 1.990 0.448 0.493 0.917 0.417 CB 1.068 6 residues pruned to eliminate duplicates V: 18 14.120 1.906 0.936 0.378 0.824 0.412 CB 1.284 W: 18 37.863 1.917 1.258 0.903 1.000 0.824 CA 1.512 18 residues pruned to eliminate duplicates X: 19 32.607 1.891 1.117 0.875 0.944 0.722 CA 1.479 19 residues pruned to eliminate duplicates Y: 11 21.322 1.899 0.945 0.908 1.000 1.000 CB 1.297 11 residues pruned to eliminate duplicates Z: 12 12.927 1.915 0.281 0.897 0.909 0.909 CB 1.251 12 residues pruned to eliminate duplicates Z: 15 24.681 1.920 0.879 0.836 0.857 0.714 CB 1.597 15 residues pruned to eliminate duplicates Z: 8 11.305 1.813 0.523 0.795 0.714 0.429 N 1.673 Z: 12 11.887 1.849 0.477 0.568 1.000 0.818 CB 1.228 8 residues pruned to eliminate duplicates Z: 6 12.700 1.970 0.445 0.765 1.000 0.400 N 1.578 6 residues pruned to eliminate duplicates Z: 6 7.535 1.857 0.287 0.411 1.000 0.600 CB 1.547 Z: 12 19.029 1.856 0.941 0.850 0.909 0.727 CB 1.298 12 residues pruned to eliminate duplicates Z: 9 18.119 1.937 0.704 0.863 1.000 0.750 CB 1.423 9 residues pruned to eliminate duplicates Z: 14 4.780 1.839 0.336 0.210 0.692 0.385 CB 1.097 14 residues pruned to eliminate duplicates Z: 11 21.909 1.951 0.999 0.885 1.000 0.700 CB 1.283 11 residues pruned to eliminate duplicates Z: 21 30.915 1.831 1.023 0.887 0.950 0.800 CA 1.417 21 residues pruned to eliminate duplicates Z: 12 6.091 1.780 0.534 0.651 0.727 0.545 CB 0.804 12 residues pruned to eliminate duplicates Z: 8 4.312 1.534 0.230 0.351 0.857 0.571 CB 1.184 Z: 17 21.078 1.863 0.821 0.819 0.875 0.750 CB 1.346 17 residues pruned to eliminate duplicates Z: 8 3.094 1.582 0.243 0.437 0.857 0.857 CB 0.740 Z: 6 9.238 1.963 0.381 0.631 1.000 0.800 CB 1.348 6 residues pruned to eliminate duplicates Z: 13 22.124 1.771 0.788 0.815 1.000 0.667 CA 1.534 7 residues pruned to eliminate duplicates Z: 12 24.426 1.881 1.002 0.931 1.000 1.000 CB 1.367 11 residues pruned to eliminate duplicates Z: 12 11.877 1.719 0.582 0.603 0.909 0.636 CA 1.314 13 residues pruned to eliminate duplicates Z: 11 8.234 1.438 0.526 0.758 0.900 0.400 CB 1.048 Z: 16 26.661 1.786 0.973 0.862 1.000 0.600 CB 1.433 15 residues pruned to eliminate duplicates Z: 10 8.815 1.827 0.673 0.601 0.667 0.444 CB 1.310 10 residues pruned to eliminate duplicates Z: 14 9.642 1.817 0.605 0.329 0.923 0.846 CB 1.198 18 residues pruned to eliminate duplicates Z: 16 8.521 1.634 0.549 0.314 0.800 0.467 CB 1.335 Z: 18 19.439 1.898 0.672 0.766 0.882 0.824 CB 1.330 18 residues pruned to eliminate duplicates Z: 12 21.720 1.861 1.132 0.921 1.000 0.636 CB 1.162 12 residues pruned to eliminate duplicates Z: 6 3.023 1.572 0.474 0.616 0.800 0.600 CB 0.654 Z: 17 13.616 1.766 0.620 0.797 0.875 0.500 CB 1.049 17 residues pruned to eliminate duplicates Z: 8 4.032 1.330 0.789 0.323 0.857 0.571 N 0.907 Z: 25 12.547 1.670 0.645 0.408 0.833 0.542 CB 1.233 24 residues pruned to eliminate duplicates Z: 12 18.380 1.738 1.095 0.732 1.000 0.455 CB 1.235 12 residues pruned to eliminate duplicates Z: 13 9.662 1.812 0.559 0.389 0.833 0.667 CB 1.332 Z: 14 6.247 1.638 0.179 0.362 0.769 0.308 CB 1.353 Z: 19 26.402 1.750 0.790 0.903 1.000 0.778 CA 1.416 19 residues pruned to eliminate duplicates Z: 11 8.866 1.663 0.689 0.589 0.800 0.200 O 1.146 11 residues pruned to eliminate duplicates Z: 22 20.681 1.809 0.919 0.453 0.857 0.714 N 1.592 23 residues pruned to eliminate duplicates Z: 18 13.911 1.955 0.652 0.583 0.765 0.706 CB 1.262 18 residues pruned to eliminate duplicates Z: 20 12.388 1.723 0.520 0.463 0.895 0.684 CB 1.260 Z: 14 18.613 1.820 0.872 0.877 0.923 0.692 CB 1.192 14 residues pruned to eliminate duplicates Z: 13 24.312 1.765 1.140 0.785 1.000 0.750 CB 1.446 10 residues pruned to eliminate duplicates Z: 19 13.770 1.497 0.855 0.867 0.944 0.611 CB 0.905 Z: 13 14.193 1.781 0.819 0.814 0.750 0.417 CB 1.283 13 residues pruned to eliminate duplicates Z: 10 16.086 2.038 0.634 0.598 1.000 0.889 CB 1.466 19 residues pruned to eliminate duplicates Z: 14 16.500 1.695 0.560 0.835 0.923 0.615 CB 1.405 Z: 18 16.336 1.610 0.652 0.827 0.882 0.471 CB 1.272 23 residues pruned to eliminate duplicates Z: 15 18.985 1.997 0.920 0.440 0.929 0.571 CB 1.517 15 residues pruned to eliminate duplicates Z: 7 6.397 1.842 0.323 0.413 0.833 0.667 CB 1.409 12 residues pruned to eliminate duplicates Z: 19 25.777 1.861 0.681 0.875 1.000 0.722 CB 1.413 19 residues pruned to eliminate duplicates Z: 10 3.906 1.695 0.356 0.333 0.778 0.444 CB 0.874 Z: 6 6.004 1.835 0.515 0.655 0.800 0.600 CB 1.045 Z: 13 20.772 1.776 0.898 0.893 0.917 0.833 CB 1.393 13 residues pruned to eliminate duplicates Z: 19 9.303 1.643 0.523 0.414 0.722 0.444 CB 1.328 19 residues pruned to eliminate duplicates Z: 13 19.917 1.765 0.877 0.659 0.917 0.583 CA 1.634 13 residues pruned to eliminate duplicates Z: 6 4.633 1.653 0.189 0.462 0.800 0.400 CB 1.369 Z: 18 8.280 1.716 0.278 0.410 0.882 0.588 CB 1.140 18 residues pruned to eliminate duplicates Z: 12 23.678 1.912 0.983 0.890 1.000 0.545 CB 1.355 12 residues pruned to eliminate duplicates Z: 14 26.967 1.872 0.945 0.824 0.923 0.769 CB 1.681 14 residues pruned to eliminate duplicates Z: 15 22.126 1.719 0.702 0.885 1.000 0.786 CB 1.459 14 residues pruned to eliminate duplicates Z: 16 19.622 1.653 0.668 0.785 1.000 0.667 O 1.429 16 residues pruned to eliminate duplicates Z: 15 19.287 1.601 0.791 0.901 1.000 0.857 O 1.283 15 residues pruned to eliminate duplicates Z: 9 4.047 1.637 0.284 0.356 0.750 0.625 CB 1.061 9 residues pruned to eliminate duplicates Z: 14 21.030 1.785 0.973 0.785 0.923 0.538 CB 1.396 14 residues pruned to eliminate duplicates Z: 11 16.042 1.868 0.950 0.829 0.800 0.600 CB 1.310 11 residues pruned to eliminate duplicates Z: 12 7.924 1.519 0.321 0.723 0.818 0.545 CB 1.190 12 residues pruned to eliminate duplicates Z: 35 11.193 1.810 0.545 0.267 0.706 0.412 CB 1.268 35 residues pruned to eliminate duplicates Z: 16 13.929 1.726 0.922 0.518 0.867 0.533 CB 1.229 12 residues pruned to eliminate duplicates Z: 8 8.178 1.412 1.133 0.746 0.714 0.429 C 1.153 8 residues pruned to eliminate duplicates Z: 12 14.283 1.627 0.455 0.925 1.000 0.818 O 1.276 12 residues pruned to eliminate duplicates Z: 12 21.168 1.757 0.896 0.825 1.000 0.727 CA 1.446 12 residues pruned to eliminate duplicates Z: 12 18.709 1.822 0.969 0.762 1.000 0.818 CB 1.245 13 residues pruned to eliminate duplicates Z: 13 18.337 1.964 0.866 0.874 1.000 0.583 CB 1.051 13 residues pruned to eliminate duplicates Z: 6 9.387 1.658 0.596 0.778 1.000 0.400 CA 1.242 Z: 11 21.562 1.864 0.798 0.924 1.000 1.000 CB 1.429 11 residues pruned to eliminate duplicates Z: 6 16.404 2.012 0.720 0.798 1.000 0.600 CB 1.634 6 residues pruned to eliminate duplicates Z: 22 11.537 1.715 0.938 0.411 0.714 0.381 CB 1.164 22 residues pruned to eliminate duplicates Z: 13 21.692 1.908 0.783 0.883 0.917 0.833 CB 1.452 13 residues pruned to eliminate duplicates Z: 10 9.420 1.575 0.415 0.862 1.000 0.889 CB 1.034 10 residues pruned to eliminate duplicates Z: 12 19.462 1.716 0.883 0.851 1.000 0.909 CB 1.344 12 residues pruned to eliminate duplicates Z: 8 11.462 1.753 0.607 0.827 0.857 0.714 CB 1.351 8 residues pruned to eliminate duplicates Z: 11 20.763 1.794 1.018 0.850 1.000 0.900 CB 1.344 11 residues pruned to eliminate duplicates Z: 8 6.572 1.628 0.966 0.255 0.714 0.571 N 1.438 Z: 8 15.155 1.733 0.610 0.812 1.000 0.857 O 1.565 8 residues pruned to eliminate duplicates Z: 12 5.605 1.420 0.487 0.611 0.727 0.455 CB 0.990 12 residues pruned to eliminate duplicates Z: 11 6.252 1.640 0.204 0.422 0.900 0.400 O 1.207 4 residues pruned to eliminate duplicates Z: 8 3.880 1.469 0.258 0.600 0.857 0.714 CB 0.842 Z: 15 14.227 1.652 0.503 0.862 0.929 0.714 CB 1.211 15 residues pruned to eliminate duplicates Z: 9 16.016 1.949 0.666 0.900 1.000 0.875 CB 1.245 9 residues pruned to eliminate duplicates Z: 14 10.670 1.804 0.379 0.876 0.923 0.769 CB 0.936 14 residues pruned to eliminate duplicates Z: 12 22.765 1.840 1.209 0.889 1.000 0.636 CB 1.215 12 residues pruned to eliminate duplicates Z: 7 2.189 1.415 0.035 0.580 0.667 0.333 CB 0.848 Z: 13 12.023 1.673 0.387 0.832 0.833 0.583 CB 1.348 13 residues pruned to eliminate duplicates Z: 12 10.521 1.794 0.497 0.500 0.909 0.727 CB 1.299 12 residues pruned to eliminate duplicates Z: 8 5.084 1.730 0.655 0.418 0.571 0.143 O 1.280 Z: 10 13.577 1.663 0.607 0.894 1.000 0.889 CB 1.214 10 residues pruned to eliminate duplicates Z: 11 13.987 1.567 0.837 0.855 0.900 0.500 CB 1.260 11 residues pruned to eliminate duplicates Z: 7 2.690 1.779 0.158 0.608 0.667 0.667 CB 0.721 Z: 30 30.031 1.982 0.841 0.672 0.897 0.690 CB 1.455 30 residues pruned to eliminate duplicates Z: 16 9.600 1.619 0.358 0.398 0.867 0.400 CB 1.448 11 residues pruned to eliminate duplicates Z: 11 21.073 1.840 1.164 0.794 0.800 0.400 CB 1.616 11 residues pruned to eliminate duplicates Z: 9 7.437 1.662 0.403 0.417 0.875 0.500 N 1.404 Z: 12 12.050 1.523 0.894 0.871 0.818 0.364 CB 1.123 12 residues pruned to eliminate duplicates Z: 12 7.273 1.698 0.704 0.335 0.727 0.636 N 1.247 Z: 7 5.975 1.326 0.438 0.809 1.000 0.667 CB 0.977 6 residues pruned to eliminate duplicates Z: 10 6.314 1.578 0.275 0.611 0.889 0.667 CB 1.059 10 residues pruned to eliminate duplicates Z: 39 23.321 1.916 0.783 0.493 0.816 0.474 CB 1.367 39 residues pruned to eliminate duplicates Z: 9 14.023 1.807 0.900 0.861 1.000 0.875 CB 1.061 9 residues pruned to eliminate duplicates Z: 12 14.313 1.575 0.938 0.885 0.909 0.727 CB 1.124 12 residues pruned to eliminate duplicates Z: 6 2.328 1.323 0.832 0.413 0.800 0.400 C 0.588 Z: 9 10.307 1.601 0.714 0.816 0.750 0.750 CB 1.346 9 residues pruned to eliminate duplicates Z: 13 5.402 1.585 0.392 0.360 0.750 0.500 CB 1.095 13 residues pruned to eliminate duplicates Z: 12 24.465 1.905 1.081 0.918 1.000 0.727 CB 1.312 12 residues pruned to eliminate duplicates Z: 17 6.751 1.697 0.346 0.364 0.750 0.500 CB 1.141 13 residues pruned to eliminate duplicates Z: 36 17.173 1.821 0.550 0.441 0.886 0.600 CB 1.234 42 residues pruned to eliminate duplicates Z: 12 14.830 1.602 1.048 0.872 0.818 0.727 CB 1.214 12 residues pruned to eliminate duplicates Z: 20 16.400 1.910 0.826 0.422 0.842 0.421 CB 1.389 20 residues pruned to eliminate duplicates Z: 19 8.125 1.327 0.674 0.812 0.778 0.500 CB 0.845 19 residues pruned to eliminate duplicates Z: 18 12.320 1.811 0.850 0.405 0.765 0.471 CB 1.289 18 residues pruned to eliminate duplicates Z: 15 23.644 1.769 0.796 0.842 1.000 0.714 CB 1.481 15 residues pruned to eliminate duplicates Z: 8 7.402 1.563 0.861 0.759 0.857 0.714 CB 0.892 Z: 6 5.239 1.767 0.341 0.407 1.000 1.000 CB 1.090 6 residues pruned to eliminate duplicates Z: 15 28.075 1.795 0.929 0.843 1.000 0.500 CB 1.614 15 residues pruned to eliminate duplicates Z: 33 21.985 1.848 0.956 0.469 0.812 0.438 CB 1.366 34 residues pruned to eliminate duplicates Z: 14 17.387 1.744 0.566 0.807 1.000 0.692 CB 1.351 14 residues pruned to eliminate duplicates Z: 30 20.891 1.872 0.818 0.393 0.897 0.483 CB 1.424 30 residues pruned to eliminate duplicates Z: 64 41.648 1.965 0.820 0.594 0.889 0.571 CB 1.509 68 residues pruned to eliminate duplicates Z: 19 33.251 1.864 1.137 0.872 1.000 0.667 CB 1.434 19 residues pruned to eliminate duplicates Z: 17 11.702 1.874 0.635 0.416 0.750 0.312 CB 1.389 17 residues pruned to eliminate duplicates Z: 6 4.167 1.496 0.567 0.485 0.800 0.400 N 1.009 Z: 49 30.144 1.928 0.868 0.489 0.792 0.583 CB 1.543 49 residues pruned to eliminate duplicates Z: 15 5.429 1.550 0.654 0.290 0.643 0.357 CB 1.115 15 residues pruned to eliminate duplicates Z: 12 22.606 1.828 1.214 0.835 1.000 0.636 CB 1.262 12 residues pruned to eliminate duplicates Z: 6 6.513 1.472 0.416 0.823 1.000 1.000 O 1.056 6 residues pruned to eliminate duplicates Z: 25 19.367 1.912 0.753 0.424 0.917 0.583 CB 1.393 24 residues pruned to eliminate duplicates Z: 6 2.217 1.224 0.531 0.461 0.600 0.400 C 0.917 Z: 7 2.640 1.328 0.386 0.384 1.000 0.667 CB 0.663 Z: 6 4.132 1.076 0.766 0.751 1.000 0.600 N 0.777 Z: 11 7.079 1.545 0.423 0.574 0.800 0.400 O 1.186 11 residues pruned to eliminate duplicates Z: 44 20.694 1.867 0.835 0.415 0.791 0.488 CB 1.273 42 residues pruned to eliminate duplicates Z: 13 12.154 1.509 0.753 0.808 0.917 0.667 CB 1.106 21 residues pruned to eliminate duplicates Z: 35 17.449 1.874 0.728 0.387 0.824 0.500 CB 1.265 35 residues pruned to eliminate duplicates Z: 11 13.592 1.845 0.761 0.652 0.800 0.600 CB 1.435 11 residues pruned to eliminate duplicates Z: 8 2.881 1.563 0.445 0.233 0.857 0.571 CB 0.768 Z: 12 11.869 1.637 0.938 0.655 0.818 0.545 N 1.193 Z: 25 10.874 1.645 0.693 0.415 0.708 0.583 CB 1.230 24 residues pruned to eliminate duplicates Z: 11 10.070 1.844 0.610 0.545 0.900 0.700 CB 1.141 11 residues pruned to eliminate duplicates Z: 21 21.540 1.648 0.811 0.906 0.950 0.450 CB 1.208 22 residues pruned to eliminate duplicates Z: 9 3.190 1.387 0.641 0.237 0.750 0.375 N 0.896 Z: 13 8.746 1.698 0.584 0.394 0.833 0.833 CB 1.259 Z: 10 9.503 1.490 0.334 0.709 1.000 0.556 CB 1.318 10 residues pruned to eliminate duplicates Z: 16 9.845 1.748 0.546 0.372 0.733 0.467 CB 1.471 16 residues pruned to eliminate duplicates Z: 7 6.003 1.352 0.258 0.854 1.000 1.000 N 1.064 Z: 11 8.931 1.711 0.961 0.808 1.000 0.900 CB 0.644 11 residues pruned to eliminate duplicates Z: 10 2.820 1.419 1.023 0.126 0.556 0.333 N 0.941 Z: 12 6.888 1.609 0.851 0.213 0.818 0.455 N 1.195 12 residues pruned to eliminate duplicates Z: 14 13.907 1.493 0.798 0.870 0.923 0.692 CB 1.136 14 residues pruned to eliminate duplicates Z: 12 8.939 1.705 0.603 0.367 0.818 0.545 CB 1.391 6 residues pruned to eliminate duplicates Z: 8 11.141 1.506 0.669 0.812 1.000 0.714 CB 1.277 7 residues pruned to eliminate duplicates Z: 16 5.368 1.643 0.320 0.257 0.667 0.333 CB 1.266 Z: 19 9.093 1.691 0.604 0.346 0.833 0.444 CB 1.121 24 residues pruned to eliminate duplicates Z: 7 7.052 1.627 1.002 0.667 1.000 0.667 CB 0.757 Z: 9 8.681 1.728 0.696 0.499 0.875 0.625 CB 1.198 10 residues pruned to eliminate duplicates Z: 11 3.696 1.510 0.321 0.299 0.600 0.300 CB 1.222 8 residues pruned to eliminate duplicates Z: 9 4.004 1.477 0.263 0.518 0.625 0.500 C 1.192 Z: 14 17.800 1.697 0.965 0.773 0.923 0.846 CB 1.260 14 residues pruned to eliminate duplicates Z: 12 15.376 1.794 1.149 0.604 0.909 0.636 CB 1.198 12 residues pruned to eliminate duplicates Z: 22 6.710 1.596 0.351 0.301 0.762 0.524 CB 1.114 22 residues pruned to eliminate duplicates Z: 6 5.258 1.594 0.371 0.590 0.800 0.800 CB 1.235 Z: 10 5.024 1.572 0.624 0.306 0.778 0.556 CA 1.047 Z: 11 19.171 1.803 0.794 0.867 1.000 0.800 CB 1.371 19 residues pruned to eliminate duplicates Z: 16 6.134 1.565 0.350 0.271 0.867 0.667 CB 1.121 Z: 6 2.167 1.314 0.360 0.402 0.800 0.600 C 0.752 6 residues pruned to eliminate duplicates Z: 6 5.225 1.621 0.356 0.637 0.800 0.600 O 1.169 6 residues pruned to eliminate duplicates Z: 6 4.124 1.166 0.577 0.850 1.000 1.000 N 0.743 Z: 11 5.835 1.441 0.552 0.469 0.800 0.500 CB 1.065 Z: 18 6.179 1.473 0.574 0.269 0.765 0.294 CB 1.099 10 residues pruned to eliminate duplicates Z: 84 49.665 1.965 0.916 0.603 0.892 0.590 CB 1.472 97 residues pruned to eliminate duplicates Z: 6 3.061 1.451 0.700 0.288 0.800 0.600 N 0.880 Z: 9 2.643 1.720 -0.094 0.266 0.625 0.250 CB 1.253 Z: 8 3.323 1.518 0.198 0.784 1.000 0.571 CB 0.538 Z: 6 3.166 1.568 0.145 0.696 0.800 0.600 CB 0.824 Z: 7 2.983 1.593 0.427 0.393 0.667 0.500 CB 0.900 Z: 7 3.722 1.211 0.205 0.818 1.000 0.833 CA 0.789 7 residues pruned to eliminate duplicates 6 1.825 1.361 -0.134 0.240 0.800 0.400 CA 1.169 ? Z: 7 5.653 1.701 0.459 0.408 1.000 0.667 N 1.024 Z: 18 8.306 1.653 0.633 0.403 0.765 0.412 CB 1.080 18 residues pruned to eliminate duplicates Z: 11 6.898 1.664 0.543 0.461 0.800 0.600 CB 1.106 10 residues pruned to eliminate duplicates Z: 7 3.209 1.492 0.385 0.334 0.833 0.667 CA 0.913 Z: 8 8.111 1.835 0.313 0.536 1.000 0.571 O 1.228 9 residues pruned to eliminate duplicates Z: 14 14.403 1.696 1.010 0.558 0.923 0.538 CB 1.199 14 residues pruned to eliminate duplicates Z: 7 6.854 1.563 1.138 0.526 0.667 0.500 CB 1.224 Z: 12 8.439 1.743 0.522 0.421 0.909 0.545 CB 1.146 12 residues pruned to eliminate duplicates Z: 6 3.582 1.244 0.756 0.506 1.000 0.600 C 0.729 Z: 31 12.993 1.725 0.546 0.327 0.733 0.433 CB 1.467 29 residues pruned to eliminate duplicates Z: 16 4.287 1.613 0.381 0.316 0.667 0.400 CB 0.914 13 residues pruned to eliminate duplicates Z: 8 3.765 1.552 0.380 0.211 0.714 0.571 O 1.308 8 residues pruned to eliminate duplicates Z: 7 4.453 1.567 0.510 0.463 0.667 0.333 CB 1.197 Z: 11 7.510 1.730 0.535 0.342 0.800 0.600 CB 1.328 Z: 16 15.875 1.899 0.817 0.536 0.800 0.267 CB 1.434 16 residues pruned to eliminate duplicates Z: 19 7.662 1.671 0.392 0.307 0.778 0.389 CB 1.238 19 residues pruned to eliminate duplicates Z: 9 6.661 1.529 0.446 0.522 0.875 0.500 CB 1.190 6 1.734 1.278 0.535 0.296 0.600 0.400 CA 0.827 ? Z: 12 8.636 1.486 0.812 0.645 0.818 0.545 CB 1.032 12 residues pruned to eliminate duplicates Z: 6 6.510 1.717 0.139 0.821 1.000 0.800 CB 1.127 6 residues pruned to eliminate duplicates 303 residues left after pruning, divided into chains as follows: A: 15 B: 14 C: 52 D: 49 E: 7 F: 9 G: 24 H: 25 I: 96 J: 6 K: 6 CC for partial structure against native data = 34.70 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.640, Connect. = 0.760 for dens.mod. cycle 1 = 0.300, Contrast = 0.745, Connect. = 0.781 for dens.mod. cycle 2 = 0.300, Contrast = 0.883, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.908, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.927, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.933, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.940, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.942, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.944, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.943, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1383 peaks > 0.5 sigma used to seed fragment search Space for about 649 unique residues taking solvent into account 356 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 37.980 2.186 0.944 0.900 0.938 0.812 CA 1.703 B: 18 26.160 1.907 0.712 0.876 0.882 0.706 N 1.601 18 residues pruned to eliminate duplicates C: 17 42.741 2.172 0.906 0.947 1.000 0.938 CB 1.784 16 residues pruned to eliminate duplicates D: 28 26.442 2.102 0.818 0.536 0.852 0.593 CB 1.508 E: 18 39.494 2.112 0.864 0.940 1.000 0.882 CA 1.690 18 residues pruned to eliminate duplicates F: 12 18.772 2.045 0.551 0.823 0.909 0.818 CB 1.483 G: 14 23.336 2.114 0.614 0.807 1.000 0.769 CB 1.451 12 residues pruned to eliminate duplicates H: 20 19.336 1.930 0.649 0.725 0.789 0.579 CB 1.441 20 residues pruned to eliminate duplicates I: 13 16.991 2.169 0.500 0.759 0.833 0.500 CB 1.437 13 residues pruned to eliminate duplicates J: 17 21.207 2.058 0.755 0.802 0.875 0.688 CB 1.289 13 residues pruned to eliminate duplicates K: 18 40.442 2.098 1.023 0.921 1.000 0.882 CA 1.626 18 residues pruned to eliminate duplicates L: 8 17.998 1.857 0.869 0.771 1.000 1.000 CA 1.543 M: 17 36.478 2.148 0.937 0.923 0.938 0.875 CB 1.643 17 residues pruned to eliminate duplicates N: 12 18.177 1.888 0.393 0.853 1.000 0.636 CA 1.540 O: 13 26.567 2.147 0.612 0.863 1.000 0.833 CB 1.625 14 residues pruned to eliminate duplicates P: 12 6.841 1.937 0.246 0.370 0.636 0.545 CB 1.544 Q: 19 23.093 2.015 0.853 0.744 0.778 0.556 CB 1.507 19 residues pruned to eliminate duplicates R: 18 32.072 2.141 0.689 0.795 1.000 0.647 CB 1.661 20 residues pruned to eliminate duplicates S: 16 39.574 2.254 0.983 0.923 0.933 0.800 CA 1.721 17 residues pruned to eliminate duplicates T: 12 29.890 2.025 1.427 0.909 0.909 0.727 CB 1.432 U: 14 26.277 2.002 0.715 0.871 0.923 0.692 CB 1.677 V: 12 19.005 1.885 0.948 0.616 0.909 0.636 CB 1.539 8 residues pruned to eliminate duplicates W: 7 17.204 1.909 0.839 0.859 1.000 0.833 O 1.472 X: 10 23.482 2.126 0.933 0.893 1.000 0.778 CB 1.367 10 residues pruned to eliminate duplicates Y: 12 19.669 1.931 0.836 0.697 0.909 0.636 CA 1.538 12 residues pruned to eliminate duplicates Z: 9 14.595 2.109 0.919 0.711 0.750 0.750 CB 1.404 9 residues pruned to eliminate duplicates Z: 7 8.893 1.522 1.003 0.809 0.833 0.667 CA 1.092 Z: 68 38.945 2.090 0.684 0.548 0.851 0.567 CB 1.516 52 residues pruned to eliminate duplicates Z: 18 38.325 2.132 0.864 0.905 1.000 0.941 CA 1.665 17 residues pruned to eliminate duplicates Z: 36 28.752 2.126 0.513 0.571 0.886 0.629 CB 1.593 36 residues pruned to eliminate duplicates Z: 53 41.944 2.136 0.720 0.615 0.904 0.635 CB 1.571 52 residues pruned to eliminate duplicates Z: 9 16.352 1.731 0.775 0.808 1.000 0.875 CA 1.439 9 residues pruned to eliminate duplicates Z: 12 23.316 2.087 0.527 0.911 0.909 0.909 CA 1.720 12 residues pruned to eliminate duplicates Z: 13 16.862 1.870 0.684 0.860 1.000 0.667 CB 1.137 13 residues pruned to eliminate duplicates Z: 19 36.183 1.996 1.058 0.898 0.944 0.944 CB 1.572 19 residues pruned to eliminate duplicates Z: 15 6.986 1.834 0.517 0.211 0.786 0.286 CB 1.201 Z: 11 8.211 1.999 0.207 0.522 1.000 0.300 CB 1.053 4 residues pruned to eliminate duplicates Z: 11 18.710 1.982 0.372 0.913 1.000 0.900 CB 1.539 11 residues pruned to eliminate duplicates Z: 66 31.037 2.025 0.525 0.518 0.908 0.477 CB 1.349 66 residues pruned to eliminate duplicates Z: 17 42.822 2.161 1.031 0.944 1.000 0.812 CB 1.689 17 residues pruned to eliminate duplicates Z: 13 18.330 2.140 0.459 0.788 0.833 0.500 CB 1.580 13 residues pruned to eliminate duplicates Z: 31 27.038 2.115 0.638 0.643 0.900 0.633 CB 1.386 31 residues pruned to eliminate duplicates Z: 11 25.737 2.054 0.950 0.891 1.000 0.700 CB 1.460 11 residues pruned to eliminate duplicates Z: 12 23.655 2.112 0.560 0.921 1.000 0.909 CB 1.523 12 residues pruned to eliminate duplicates Z: 13 16.508 1.840 0.900 0.601 0.833 0.500 CB 1.485 13 residues pruned to eliminate duplicates Z: 7 3.847 1.822 0.033 0.328 0.833 0.500 CB 1.209 Z: 18 33.510 2.088 0.991 0.852 0.941 0.706 CA 1.537 18 residues pruned to eliminate duplicates Z: 55 43.396 2.127 0.751 0.567 0.944 0.593 CB 1.573 55 residues pruned to eliminate duplicates Z: 8 11.871 1.748 0.832 0.686 1.000 0.571 N 1.181 8 residues pruned to eliminate duplicates Z: 6 2.043 1.744 -0.032 0.433 0.600 0.600 CB 0.966 6 residues pruned to eliminate duplicates Z: 12 22.706 2.151 0.624 0.798 1.000 0.818 CB 1.511 12 residues pruned to eliminate duplicates Z: 9 4.492 1.586 0.287 0.334 0.750 0.500 CA 1.244 7 residues pruned to eliminate duplicates Z: 6 23.336 2.187 1.048 0.737 1.000 0.800 CB 1.884 6 residues pruned to eliminate duplicates Z: 12 17.625 1.989 0.797 0.820 0.818 0.273 CB 1.376 12 residues pruned to eliminate duplicates Z: 44 24.151 2.008 0.651 0.400 0.860 0.442 CB 1.435 32 residues pruned to eliminate duplicates Z: 12 20.024 1.891 0.559 0.843 1.000 0.727 CA 1.526 11 residues pruned to eliminate duplicates Z: 13 20.852 2.008 0.488 0.885 0.917 0.750 CB 1.586 13 residues pruned to eliminate duplicates Z: 12 30.199 2.009 1.233 0.856 1.000 0.727 CB 1.497 12 residues pruned to eliminate duplicates Z: 9 4.539 1.759 0.300 0.297 0.625 0.500 CB 1.408 9 residues pruned to eliminate duplicates Z: 22 14.314 1.963 0.471 0.468 0.810 0.476 CB 1.379 22 residues pruned to eliminate duplicates Z: 7 6.997 1.840 0.474 0.597 0.833 0.500 CB 1.152 Z: 32 25.999 2.003 0.645 0.539 0.839 0.548 CB 1.626 32 residues pruned to eliminate duplicates Z: 18 14.080 2.006 0.697 0.514 0.765 0.294 CB 1.293 18 residues pruned to eliminate duplicates Z: 13 21.929 1.979 0.783 0.771 1.000 0.667 CB 1.412 13 residues pruned to eliminate duplicates Z: 13 17.235 1.711 0.973 0.672 0.917 0.750 CB 1.372 13 residues pruned to eliminate duplicates Z: 6 2.180 1.544 -0.041 0.806 0.800 0.400 CB 0.630 Z: 8 5.735 1.823 0.071 0.524 0.857 0.571 CB 1.265 Z: 7 4.209 1.807 0.571 0.227 0.667 0.333 CB 1.249 Z: 12 25.287 2.065 0.890 0.813 0.909 0.455 CB 1.636 12 residues pruned to eliminate duplicates Z: 13 17.447 1.848 0.917 0.864 0.917 0.833 CB 1.137 Z: 33 21.687 2.001 0.848 0.451 0.875 0.531 CB 1.245 33 residues pruned to eliminate duplicates Z: 45 25.138 1.866 0.665 0.557 0.886 0.591 CB 1.302 19 residues pruned to eliminate duplicates Z: 26 16.588 1.967 0.675 0.395 0.880 0.480 CB 1.279 26 residues pruned to eliminate duplicates Z: 13 13.545 1.830 0.806 0.889 0.833 0.333 CB 1.022 13 residues pruned to eliminate duplicates Z: 14 11.028 1.733 0.637 0.837 0.923 0.615 CB 0.873 12 residues pruned to eliminate duplicates Z: 11 26.120 1.982 1.034 0.884 1.000 0.800 CB 1.480 11 residues pruned to eliminate duplicates Z: 16 27.149 1.866 0.797 0.883 1.000 0.933 CB 1.512 16 residues pruned to eliminate duplicates Z: 12 15.228 1.715 0.462 0.825 0.909 0.727 O 1.520 12 residues pruned to eliminate duplicates Z: 8 4.663 1.765 0.368 0.300 0.857 0.571 CB 1.064 Z: 12 21.015 1.912 0.626 0.884 0.909 0.818 CA 1.620 12 residues pruned to eliminate duplicates Z: 17 18.389 1.824 0.843 0.776 0.812 0.688 CB 1.319 15 residues pruned to eliminate duplicates Z: 29 28.597 2.151 0.550 0.620 0.893 0.571 CB 1.620 29 residues pruned to eliminate duplicates Z: 13 8.405 1.893 0.116 0.406 0.917 0.583 CB 1.383 13 residues pruned to eliminate duplicates Z: 11 13.512 1.788 0.921 0.842 0.700 0.300 CB 1.324 11 residues pruned to eliminate duplicates Z: 16 16.280 1.744 0.529 0.838 0.933 0.667 CB 1.262 16 residues pruned to eliminate duplicates Z: 11 8.366 1.770 0.509 0.401 0.900 0.200 CB 1.221 11 residues pruned to eliminate duplicates Z: 11 6.766 1.808 0.794 0.386 0.600 0.500 CB 1.241 Z: 11 23.360 2.117 0.699 0.919 1.000 0.900 CB 1.447 11 residues pruned to eliminate duplicates Z: 16 13.048 1.826 0.712 0.537 0.933 0.667 CB 1.113 15 residues pruned to eliminate duplicates Z: 45 20.119 1.931 0.575 0.346 0.886 0.409 CB 1.329 45 residues pruned to eliminate duplicates Z: 7 5.534 1.748 0.628 0.404 0.667 0.500 CB 1.317 Z: 8 5.958 1.909 0.131 0.367 0.857 0.571 CB 1.403 Z: 16 19.813 1.779 0.526 0.883 1.000 0.733 CB 1.363 16 residues pruned to eliminate duplicates Z: 10 9.477 2.062 0.778 0.647 0.778 0.556 CB 0.966 10 residues pruned to eliminate duplicates Z: 13 22.156 1.788 0.709 0.908 1.000 1.000 CB 1.487 14 residues pruned to eliminate duplicates Z: 13 4.804 1.742 0.445 0.278 0.667 0.250 CB 1.061 13 residues pruned to eliminate duplicates Z: 9 12.949 1.750 0.385 0.840 1.000 0.500 CB 1.410 9 residues pruned to eliminate duplicates Z: 15 6.410 1.809 0.037 0.302 0.857 0.286 CB 1.328 15 residues pruned to eliminate duplicates Z: 15 22.047 2.099 0.616 0.815 0.929 0.714 CB 1.423 15 residues pruned to eliminate duplicates Z: 18 5.899 1.744 0.567 0.366 0.824 0.529 CB 0.734 7 residues pruned to eliminate duplicates Z: 13 22.841 1.924 0.754 0.812 1.000 0.583 CA 1.489 13 residues pruned to eliminate duplicates Z: 15 15.730 1.953 0.405 0.791 0.857 0.500 CB 1.384 15 residues pruned to eliminate duplicates Z: 15 18.125 1.783 0.505 0.912 1.000 0.643 CB 1.278 15 residues pruned to eliminate duplicates Z: 11 5.309 1.672 0.470 0.397 0.600 0.300 CB 1.269 11 residues pruned to eliminate duplicates Z: 8 5.467 1.792 0.376 0.282 0.714 0.429 CB 1.499 8 residues pruned to eliminate duplicates Z: 11 10.780 1.837 1.027 0.732 0.500 0.400 CB 1.486 10 residues pruned to eliminate duplicates Z: 18 20.707 1.999 0.598 0.761 0.882 0.765 CB 1.413 18 residues pruned to eliminate duplicates Z: 10 6.429 1.677 0.465 0.246 0.889 0.556 CB 1.316 13 residues pruned to eliminate duplicates Z: 6 3.075 1.514 0.135 0.488 0.800 0.600 CB 1.012 6 residues pruned to eliminate duplicates Z: 29 17.862 2.050 0.624 0.392 0.821 0.464 CB 1.384 29 residues pruned to eliminate duplicates Z: 8 4.294 1.785 0.337 0.418 0.857 0.429 CB 0.865 Z: 13 25.682 2.126 0.670 0.872 1.000 0.917 CB 1.522 13 residues pruned to eliminate duplicates Z: 15 9.292 1.776 0.296 0.490 0.929 0.571 CB 1.174 8 residues pruned to eliminate duplicates Z: 8 18.698 2.104 1.077 0.718 0.857 0.571 CB 1.549 10 residues pruned to eliminate duplicates Z: 10 11.170 2.031 0.361 0.425 0.889 0.556 CB 1.637 12 residues pruned to eliminate duplicates Z: 14 20.281 1.802 0.859 0.917 0.923 0.769 CB 1.284 14 residues pruned to eliminate duplicates Z: 13 6.955 1.813 0.203 0.387 0.833 0.417 CB 1.245 13 residues pruned to eliminate duplicates Z: 31 24.201 1.985 0.471 0.578 0.867 0.600 CB 1.619 31 residues pruned to eliminate duplicates Z: 16 19.938 1.846 0.697 0.883 0.933 0.600 CB 1.274 16 residues pruned to eliminate duplicates Z: 13 25.047 2.007 1.225 0.750 1.000 0.500 CB 1.295 12 residues pruned to eliminate duplicates Z: 16 22.313 1.913 0.622 0.854 0.933 0.867 CB 1.470 19 residues pruned to eliminate duplicates Z: 9 4.543 1.529 0.673 0.324 0.875 0.125 CB 0.871 Z: 6 3.895 1.598 0.650 0.441 0.800 0.400 N 0.878 Z: 18 16.138 1.888 1.046 0.471 0.765 0.529 CB 1.365 18 residues pruned to eliminate duplicates Z: 14 29.933 2.028 0.988 0.862 0.923 0.923 N 1.638 14 residues pruned to eliminate duplicates Z: 6 6.745 1.812 0.801 0.684 0.800 0.800 CB 0.976 6 residues pruned to eliminate duplicates Z: 38 16.738 1.944 0.510 0.360 0.919 0.405 CB 1.185 38 residues pruned to eliminate duplicates Z: 14 25.200 2.112 0.980 0.559 0.923 0.615 CB 1.710 14 residues pruned to eliminate duplicates Z: 7 4.975 1.693 0.434 0.347 0.833 0.167 CB 1.185 Z: 24 7.533 1.667 0.488 0.301 0.739 0.522 CB 1.070 17 residues pruned to eliminate duplicates Z: 30 14.642 1.962 0.591 0.326 0.897 0.414 CB 1.176 30 residues pruned to eliminate duplicates Z: 20 13.250 1.675 0.672 0.747 0.842 0.368 CB 1.033 20 residues pruned to eliminate duplicates Z: 8 4.072 1.675 0.339 0.522 0.857 0.714 CB 0.783 Z: 17 16.723 1.748 0.544 0.845 0.938 0.688 CB 1.229 17 residues pruned to eliminate duplicates Z: 37 17.126 1.947 0.684 0.365 0.833 0.417 CB 1.208 37 residues pruned to eliminate duplicates Z: 52 36.971 2.119 0.710 0.560 0.882 0.588 CB 1.527 52 residues pruned to eliminate duplicates Z: 10 8.683 1.833 0.468 0.477 0.778 0.667 CB 1.416 10 residues pruned to eliminate duplicates Z: 15 18.292 1.798 0.401 0.853 1.000 0.857 O 1.434 15 residues pruned to eliminate duplicates Z: 13 23.671 2.099 0.625 0.894 1.000 0.667 CB 1.437 13 residues pruned to eliminate duplicates Z: 16 14.888 1.697 0.522 0.821 0.933 0.600 CB 1.208 16 residues pruned to eliminate duplicates Z: 10 6.407 1.706 0.246 0.380 0.778 0.333 CB 1.468 Z: 15 22.686 1.895 0.501 0.783 1.000 0.643 CB 1.661 16 residues pruned to eliminate duplicates Z: 11 7.698 1.513 0.430 0.810 0.900 0.700 CB 0.954 Z: 54 22.961 2.025 0.519 0.419 0.774 0.434 CB 1.443 54 residues pruned to eliminate duplicates Z: 12 16.932 1.865 0.927 0.633 0.909 0.364 CB 1.379 12 residues pruned to eliminate duplicates Z: 39 18.367 1.833 0.543 0.554 0.789 0.474 CB 1.266 45 residues pruned to eliminate duplicates Z: 6 7.929 1.608 0.793 0.554 0.800 0.400 C 1.459 Z: 6 2.602 1.503 0.320 0.531 0.800 0.600 CB 0.711 Z: 6 13.006 1.866 0.579 0.863 1.000 0.800 CB 1.448 6 residues pruned to eliminate duplicates Z: 6 3.351 1.833 0.174 0.506 1.000 0.600 CB 0.692 6 residues pruned to eliminate duplicates Z: 15 10.625 1.586 0.386 0.829 0.929 0.714 CB 1.047 15 residues pruned to eliminate duplicates Z: 37 25.837 1.998 0.712 0.608 0.833 0.472 CB 1.364 30 residues pruned to eliminate duplicates Z: 6 7.598 1.620 0.411 0.839 1.000 0.800 CB 1.111 6 residues pruned to eliminate duplicates Z: 18 32.888 2.004 0.863 0.884 1.000 0.882 CA 1.544 18 residues pruned to eliminate duplicates Z: 13 18.862 1.872 0.952 0.711 0.917 0.667 CB 1.342 11 residues pruned to eliminate duplicates Z: 10 4.987 1.693 0.273 0.331 0.778 0.444 CB 1.194 10 residues pruned to eliminate duplicates Z: 13 6.535 1.769 0.356 0.301 0.833 0.333 CB 1.178 Z: 6 3.611 1.715 -0.029 0.595 0.600 0.400 CA 1.476 Z: 6 5.908 1.768 0.323 0.439 1.000 0.400 CB 1.204 Z: 7 5.529 1.591 0.537 0.458 0.833 0.333 CB 1.156 Z: 8 9.913 1.931 0.664 0.451 0.857 0.429 CB 1.431 8 residues pruned to eliminate duplicates Z: 6 2.435 1.948 0.188 0.469 1.000 0.600 CB 0.485 Z: 16 6.700 1.756 0.261 0.399 0.867 0.533 CB 1.003 16 residues pruned to eliminate duplicates Z: 9 8.687 1.759 0.488 0.709 0.875 0.750 CB 1.109 10 residues pruned to eliminate duplicates Z: 6 7.642 1.891 0.098 0.776 1.000 1.000 CB 1.290 Z: 8 3.621 1.670 0.402 0.325 0.571 0.571 O 1.240 8 residues pruned to eliminate duplicates Z: 15 6.496 1.691 0.517 0.334 0.643 0.357 CB 1.262 7 residues pruned to eliminate duplicates Z: 80 45.546 2.167 0.679 0.608 0.848 0.646 CB 1.499 79 residues pruned to eliminate duplicates Z: 13 12.632 1.836 0.693 0.519 0.833 0.333 CB 1.381 13 residues pruned to eliminate duplicates Z: 8 3.952 1.440 0.299 0.425 0.857 0.429 N 1.007 Z: 8 4.127 1.705 0.536 0.207 0.571 0.429 CB 1.474 8 residues pruned to eliminate duplicates Z: 19 39.208 2.044 1.121 0.898 0.944 0.722 CA 1.615 19 residues pruned to eliminate duplicates Z: 8 4.222 1.582 0.222 0.546 0.857 0.714 CB 0.921 8 residues pruned to eliminate duplicates Z: 18 19.615 1.656 0.973 0.847 0.882 0.529 CB 1.226 18 residues pruned to eliminate duplicates Z: 15 18.484 1.795 0.467 0.910 1.000 0.786 CB 1.331 15 residues pruned to eliminate duplicates 6 1.992 1.661 0.095 0.363 0.800 0.400 CB 0.710 ? Z: 7 3.027 1.371 0.442 0.366 0.833 0.333 CB 0.866 Z: 14 18.441 1.838 0.796 0.886 0.923 0.692 CB 1.211 14 residues pruned to eliminate duplicates Z: 20 16.614 1.922 0.674 0.683 0.842 0.632 CB 1.188 20 residues pruned to eliminate duplicates Z: 6 4.111 1.599 0.109 0.475 0.800 0.400 O 1.329 Z: 15 11.527 1.848 0.486 0.512 0.929 0.714 CB 1.194 15 residues pruned to eliminate duplicates 8 1.843 1.701 0.552 0.251 0.429 0.143 CB 0.820 ? Z: 8 4.161 1.487 -0.146 0.584 1.000 0.571 CB 1.142 Z: 8 2.800 1.692 -0.075 0.326 0.857 0.286 CB 0.956 Z: 11 7.578 1.262 0.867 0.725 0.800 0.500 CA 1.037 Z: 9 12.215 1.696 1.070 0.771 0.875 0.500 CB 1.106 Z: 6 5.943 1.651 -0.009 0.813 1.000 0.800 CB 1.237 Z: 8 3.929 1.766 0.028 0.496 0.714 0.571 CB 1.150 8 residues pruned to eliminate duplicates Z: 6 8.032 1.777 0.537 0.594 1.000 0.800 CB 1.203 Z: 6 6.512 1.656 0.416 0.652 1.000 0.600 CB 1.078 Z: 9 4.183 1.597 0.242 0.406 0.625 0.375 O 1.317 9 residues pruned to eliminate duplicates Z: 9 17.800 2.100 1.264 0.843 0.875 0.250 CB 1.127 9 residues pruned to eliminate duplicates Z: 9 5.419 1.754 0.427 0.225 0.875 0.625 CB 1.207 9 residues pruned to eliminate duplicates Z: 15 18.836 1.889 0.593 0.913 0.929 0.786 CB 1.275 15 residues pruned to eliminate duplicates Z: 7 3.071 1.934 0.048 0.622 1.000 0.667 CB 0.551 Z: 12 8.597 1.761 0.389 0.578 0.818 0.636 CB 1.202 11 residues pruned to eliminate duplicates Z: 6 5.284 1.919 0.642 0.809 0.800 0.800 CB 0.716 Z: 11 5.095 1.534 0.207 0.422 0.800 0.200 CB 1.180 Z: 9 7.099 1.643 0.493 0.423 0.875 0.500 O 1.267 9 residues pruned to eliminate duplicates Z: 6 2.083 1.958 0.312 0.873 1.000 0.800 CB 0.264 Z: 6 2.993 1.733 0.149 0.629 1.000 0.800 CB 0.595 5 residues pruned to eliminate duplicates Z: 10 10.997 1.816 0.456 0.866 1.000 0.778 CB 1.016 10 residues pruned to eliminate duplicates Z: 15 12.797 1.973 0.809 0.522 0.643 0.357 CB 1.458 15 residues pruned to eliminate duplicates Z: 7 2.703 1.614 0.020 0.300 0.667 0.500 N 1.258 Z: 44 24.426 2.019 0.715 0.459 0.814 0.488 CB 1.377 44 residues pruned to eliminate duplicates Z: 19 6.370 1.715 0.386 0.360 0.667 0.222 CB 1.101 19 residues pruned to eliminate duplicates Z: 17 6.798 1.656 0.636 0.284 0.812 0.375 CB 0.985 17 residues pruned to eliminate duplicates Z: 84 54.434 2.153 0.747 0.605 0.892 0.590 CB 1.612 101 residues pruned to eliminate duplicates 7 1.942 1.742 0.133 0.329 0.667 0.500 CB 0.727 ? Z: 6 4.094 1.654 0.239 0.556 0.800 0.400 CB 1.058 6 residues pruned to eliminate duplicates Z: 9 7.535 1.813 0.577 0.457 0.750 0.625 CB 1.299 8 residues pruned to eliminate duplicates Z: 8 4.386 1.695 0.029 0.307 0.857 0.429 N 1.374 8 residues pruned to eliminate duplicates Z: 7 2.532 1.416 0.315 0.260 0.667 0.500 O 1.095 Z: 7 2.333 1.385 0.493 0.249 0.667 0.500 CB 0.922 Z: 6 2.535 1.549 0.884 0.371 0.400 0.400 O 1.115 Z: 16 13.062 1.549 0.785 0.818 0.867 0.800 CB 1.068 16 residues pruned to eliminate duplicates Z: 7 5.390 1.646 0.414 0.491 0.833 0.500 CB 1.144 8 residues pruned to eliminate duplicates Z: 6 12.022 1.789 0.709 0.818 1.000 0.800 CB 1.334 6 residues pruned to eliminate duplicates Z: 7 6.903 1.530 0.083 0.806 1.000 1.000 CB 1.302 7 residues pruned to eliminate duplicates Z: 10 12.453 1.355 0.996 0.860 1.000 0.889 N 1.129 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 19.322 1.809 0.556 0.938 1.000 0.923 O 1.323 14 residues pruned to eliminate duplicates Z: 31 16.764 1.769 0.725 0.401 0.767 0.500 CB 1.451 36 residues pruned to eliminate duplicates Z: 8 13.669 1.833 0.310 0.868 1.000 0.714 CA 1.572 8 residues pruned to eliminate duplicates Z: 16 8.708 1.791 0.367 0.408 0.800 0.600 CB 1.265 16 residues pruned to eliminate duplicates Z: 10 11.469 1.805 0.524 0.557 0.889 0.556 CB 1.479 10 residues pruned to eliminate duplicates Z: 48 20.951 1.802 0.533 0.482 0.872 0.511 CB 1.291 56 residues pruned to eliminate duplicates Z: 15 19.510 1.828 0.657 0.883 1.000 0.857 CB 1.244 15 residues pruned to eliminate duplicates Z: 32 17.905 1.825 0.634 0.469 0.839 0.452 CB 1.327 32 residues pruned to eliminate duplicates Z: 30 18.933 1.848 0.563 0.569 0.931 0.517 CB 1.223 30 residues pruned to eliminate duplicates Z: 24 18.930 1.871 0.610 0.631 0.913 0.609 CB 1.270 24 residues pruned to eliminate duplicates Z: 46 23.038 1.880 0.570 0.533 0.911 0.644 CB 1.237 46 residues pruned to eliminate duplicates Z: 25 12.599 1.777 0.668 0.545 0.833 0.500 CB 0.997 25 residues pruned to eliminate duplicates Z: 14 16.080 1.805 0.968 0.925 1.000 0.615 CB 0.881 14 residues pruned to eliminate duplicates Z: 15 8.163 1.936 0.331 0.287 0.714 0.429 CB 1.506 15 residues pruned to eliminate duplicates Z: 29 17.454 1.864 0.519 0.539 0.857 0.571 CB 1.308 29 residues pruned to eliminate duplicates Z: 18 12.544 1.929 0.509 0.464 0.824 0.412 CB 1.316 18 residues pruned to eliminate duplicates Z: 19 12.487 1.832 0.497 0.471 0.889 0.667 CB 1.243 19 residues pruned to eliminate duplicates Z: 24 11.193 1.700 0.546 0.348 0.826 0.391 N 1.268 24 residues pruned to eliminate duplicates Z: 18 9.330 1.807 0.409 0.352 0.824 0.353 CB 1.267 18 residues pruned to eliminate duplicates Z: 29 19.888 1.872 0.603 0.591 0.893 0.500 CB 1.286 29 residues pruned to eliminate duplicates Z: 23 13.212 1.827 0.545 0.460 0.909 0.636 CB 1.144 23 residues pruned to eliminate duplicates Z: 22 10.260 1.880 0.267 0.426 0.810 0.524 CB 1.254 22 residues pruned to eliminate duplicates Z: 29 14.664 1.855 0.426 0.516 0.929 0.500 CB 1.110 29 residues pruned to eliminate duplicates Z: 24 14.339 1.826 0.345 0.521 0.957 0.565 CB 1.247 24 residues pruned to eliminate duplicates Z: 29 17.290 1.808 0.587 0.569 0.857 0.500 CB 1.243 29 residues pruned to eliminate duplicates Z: 17 7.984 1.600 0.343 0.463 0.812 0.562 CB 1.188 17 residues pruned to eliminate duplicates Z: 14 7.724 1.657 0.410 0.437 0.846 0.385 CB 1.157 14 residues pruned to eliminate duplicates Z: 12 5.538 1.644 0.322 0.346 0.818 0.273 CB 1.111 12 residues pruned to eliminate duplicates Z: 14 5.870 1.619 0.324 0.323 0.769 0.231 CB 1.200 14 residues pruned to eliminate duplicates Z: 14 6.779 1.655 0.319 0.428 0.769 0.462 CB 1.206 14 residues pruned to eliminate duplicates Z: 17 7.100 1.671 0.343 0.362 0.812 0.500 CB 1.130 17 residues pruned to eliminate duplicates Z: 12 9.519 1.681 0.454 0.488 0.909 0.545 CB 1.307 12 residues pruned to eliminate duplicates Z: 18 9.680 1.684 0.458 0.406 0.941 0.412 CB 1.122 18 residues pruned to eliminate duplicates Z: 13 5.958 1.733 0.188 0.395 0.750 0.417 CB 1.246 13 residues pruned to eliminate duplicates Z: 11 5.958 1.662 0.299 0.436 0.800 0.700 CB 1.165 11 residues pruned to eliminate duplicates Z: 12 5.867 1.612 0.117 0.446 0.909 0.545 CB 1.142 12 residues pruned to eliminate duplicates Z: 21 9.855 1.651 0.380 0.368 0.900 0.500 CB 1.238 21 residues pruned to eliminate duplicates Z: 12 5.394 1.672 0.107 0.451 0.818 0.364 CB 1.130 12 residues pruned to eliminate duplicates Z: 24 15.956 1.937 0.463 0.588 0.826 0.522 CB 1.306 24 residues pruned to eliminate duplicates Z: 24 18.823 1.997 0.414 0.615 0.870 0.565 CB 1.433 24 residues pruned to eliminate duplicates Z: 23 19.254 2.030 0.324 0.684 0.955 0.636 CB 1.352 23 residues pruned to eliminate duplicates Z: 19 18.294 2.100 0.601 0.532 0.833 0.389 CB 1.492 19 residues pruned to eliminate duplicates Z: 19 22.086 2.133 0.497 0.577 1.000 0.556 CB 1.515 19 residues pruned to eliminate duplicates Z: 20 18.997 2.086 0.544 0.557 0.895 0.526 CB 1.431 20 residues pruned to eliminate duplicates Z: 20 18.111 2.080 0.511 0.582 0.842 0.579 CB 1.451 26 residues pruned to eliminate duplicates Z: 20 18.871 2.078 0.520 0.630 0.842 0.526 CB 1.441 20 residues pruned to eliminate duplicates Z: 20 17.892 2.078 0.564 0.541 0.895 0.421 CB 1.356 20 residues pruned to eliminate duplicates Z: 14 18.364 2.213 0.584 0.688 0.846 0.615 CB 1.445 14 residues pruned to eliminate duplicates Z: 19 20.747 2.132 0.473 0.584 0.944 0.611 CB 1.520 19 residues pruned to eliminate duplicates Z: 19 20.473 2.042 0.697 0.670 0.833 0.611 CB 1.428 19 residues pruned to eliminate duplicates Z: 14 22.584 2.223 0.822 0.691 0.846 0.692 CB 1.535 14 residues pruned to eliminate duplicates Z: 10 7.336 1.921 0.772 0.442 0.889 0.667 CB 0.857 10 residues pruned to eliminate duplicates Z: 36 19.663 1.941 0.640 0.483 0.829 0.457 CB 1.281 36 residues pruned to eliminate duplicates Z: 12 10.763 1.814 0.550 0.333 1.000 0.364 CB 1.384 12 residues pruned to eliminate duplicates Z: 10 12.213 1.908 0.671 0.488 1.000 0.778 CB 1.293 10 residues pruned to eliminate duplicates Z: 15 11.519 1.920 0.660 0.419 0.929 0.357 CB 1.132 15 residues pruned to eliminate duplicates Z: 29 12.741 1.884 0.661 0.268 0.786 0.464 CB 1.275 39 residues pruned to eliminate duplicates Z: 14 14.979 1.834 0.957 0.667 0.923 0.692 CB 1.074 14 residues pruned to eliminate duplicates Z: 20 18.591 1.903 0.758 0.497 0.895 0.474 CB 1.428 20 residues pruned to eliminate duplicates Z: 17 20.395 2.146 0.831 0.598 0.812 0.688 CB 1.455 19 residues pruned to eliminate duplicates Z: 12 23.192 2.038 0.752 0.821 0.909 0.636 CB 1.630 12 residues pruned to eliminate duplicates Z: 20 23.338 2.043 0.829 0.559 0.842 0.684 CB 1.607 17 residues pruned to eliminate duplicates Z: 12 17.235 1.748 0.807 0.735 0.909 0.727 CB 1.465 12 residues pruned to eliminate duplicates Z: 12 15.528 2.097 0.621 0.730 0.818 0.636 CB 1.369 12 residues pruned to eliminate duplicates Z: 13 14.408 1.983 0.687 0.595 0.750 0.583 CA 1.514 13 residues pruned to eliminate duplicates Z: 49 19.787 1.940 0.500 0.414 0.833 0.542 CB 1.289 49 residues pruned to eliminate duplicates Z: 27 17.265 1.940 0.673 0.440 0.885 0.615 CB 1.254 27 residues pruned to eliminate duplicates Z: 19 18.018 2.008 0.649 0.506 0.889 0.611 CB 1.434 19 residues pruned to eliminate duplicates Z: 17 9.351 1.792 0.890 0.310 0.750 0.438 CB 1.137 17 residues pruned to eliminate duplicates Z: 26 15.103 1.950 0.911 0.261 0.800 0.440 CB 1.332 26 residues pruned to eliminate duplicates Z: 14 14.125 1.977 0.803 0.333 0.923 0.462 CB 1.429 14 residues pruned to eliminate duplicates Z: 15 8.635 1.926 0.591 0.210 0.786 0.286 CB 1.350 15 residues pruned to eliminate duplicates Z: 28 19.033 1.964 0.906 0.365 0.889 0.407 CB 1.272 28 residues pruned to eliminate duplicates Z: 15 12.415 1.929 0.711 0.306 0.857 0.357 CB 1.455 15 residues pruned to eliminate duplicates Z: 16 13.172 1.830 0.779 0.339 0.933 0.400 CB 1.335 16 residues pruned to eliminate duplicates Z: 17 10.574 1.771 0.658 0.318 0.812 0.375 CB 1.355 17 residues pruned to eliminate duplicates Z: 14 14.293 1.950 0.848 0.344 0.923 0.692 CB 1.411 14 residues pruned to eliminate duplicates Z: 15 11.391 1.877 0.731 0.314 0.929 0.500 CB 1.239 15 residues pruned to eliminate duplicates Z: 51 24.357 1.955 0.750 0.408 0.860 0.340 CB 1.289 58 residues pruned to eliminate duplicates Z: 6 2.986 1.321 0.818 0.335 0.600 0.600 O 1.110 6 residues pruned to eliminate duplicates Z: 29 17.084 1.982 0.840 0.410 0.857 0.464 CB 1.135 29 residues pruned to eliminate duplicates Z: 14 11.154 1.936 0.936 0.446 0.769 0.385 CB 1.135 14 residues pruned to eliminate duplicates Z: 25 13.678 2.002 0.590 0.360 0.792 0.458 CB 1.288 25 residues pruned to eliminate duplicates Z: 15 15.726 2.070 0.895 0.494 0.786 0.500 CB 1.371 15 residues pruned to eliminate duplicates Z: 37 17.952 1.934 0.672 0.416 0.833 0.417 CB 1.213 37 residues pruned to eliminate duplicates Z: 28 20.882 2.027 0.850 0.451 0.889 0.444 CB 1.269 28 residues pruned to eliminate duplicates Z: 15 17.400 2.077 0.915 0.431 0.929 0.643 CB 1.353 15 residues pruned to eliminate duplicates Z: 28 14.172 1.920 0.701 0.352 0.778 0.481 CB 1.260 28 residues pruned to eliminate duplicates Z: 38 16.810 1.921 0.611 0.385 0.811 0.514 CB 1.244 38 residues pruned to eliminate duplicates Z: 43 19.842 1.989 0.707 0.367 0.833 0.452 CB 1.248 43 residues pruned to eliminate duplicates Z: 28 17.818 2.016 0.790 0.379 0.852 0.370 CB 1.269 28 residues pruned to eliminate duplicates Z: 31 18.835 2.018 0.809 0.338 0.800 0.400 CB 1.405 31 residues pruned to eliminate duplicates Z: 28 15.612 1.956 0.892 0.363 0.815 0.444 CB 1.155 28 residues pruned to eliminate duplicates Z: 40 21.888 1.915 0.778 0.466 0.821 0.487 CB 1.299 40 residues pruned to eliminate duplicates Z: 38 19.554 1.906 0.644 0.426 0.865 0.405 CB 1.281 39 residues pruned to eliminate duplicates Z: 16 13.026 1.843 0.759 0.497 0.733 0.400 CB 1.420 16 residues pruned to eliminate duplicates Z: 16 14.072 1.993 0.678 0.583 0.800 0.400 CB 1.254 16 residues pruned to eliminate duplicates Z: 31 17.201 2.050 0.728 0.436 0.700 0.433 CB 1.353 31 residues pruned to eliminate duplicates Z: 17 16.387 2.007 0.631 0.455 0.875 0.188 CB 1.498 17 residues pruned to eliminate duplicates Z: 36 22.593 1.988 0.792 0.441 0.857 0.429 CB 1.329 36 residues pruned to eliminate duplicates Z: 38 17.642 1.974 0.649 0.428 0.784 0.432 CB 1.225 38 residues pruned to eliminate duplicates Z: 15 19.278 2.015 0.655 0.658 0.929 0.429 CB 1.437 15 residues pruned to eliminate duplicates Z: 14 13.517 1.918 0.718 0.456 0.846 0.385 CB 1.406 14 residues pruned to eliminate duplicates Z: 10 21.566 2.097 0.942 0.729 0.889 0.333 CB 1.616 10 residues pruned to eliminate duplicates Z: 46 23.567 1.983 0.750 0.419 0.867 0.444 CB 1.271 46 residues pruned to eliminate duplicates Z: 13 12.895 1.811 0.681 0.589 0.917 0.583 CB 1.225 13 residues pruned to eliminate duplicates Z: 11 18.597 1.978 0.802 0.692 0.900 0.400 CB 1.539 11 residues pruned to eliminate duplicates Z: 23 10.362 1.832 0.363 0.301 0.864 0.545 CB 1.279 24 residues pruned to eliminate duplicates Z: 6 3.248 1.425 0.403 0.233 1.000 0.800 CA 0.991 6 residues pruned to eliminate duplicates Z: 10 4.852 1.771 0.296 0.302 0.778 0.778 CB 1.130 10 residues pruned to eliminate duplicates Z: 15 7.790 1.765 0.224 0.443 0.857 0.429 CB 1.192 15 residues pruned to eliminate duplicates Z: 10 6.876 1.819 0.305 0.339 0.889 0.778 CB 1.295 10 residues pruned to eliminate duplicates Z: 17 7.260 1.623 0.364 0.308 0.812 0.375 N 1.249 15 residues pruned to eliminate duplicates Z: 7 8.104 1.693 0.647 0.560 0.833 0.333 O 1.343 12 residues pruned to eliminate duplicates Z: 6 4.292 1.703 0.348 0.357 0.800 0.400 CB 1.220 6 residues pruned to eliminate duplicates Z: 28 12.517 1.755 0.451 0.343 0.852 0.481 CB 1.317 21 residues pruned to eliminate duplicates Z: 6 3.961 1.416 0.366 0.436 0.800 0.600 N 1.223 7 1.952 1.062 0.398 0.541 0.833 0.333 CB 0.619 ? Z: 6 4.487 1.584 0.150 0.394 1.000 1.000 CB 1.233 Z: 6 5.708 1.781 0.411 0.435 1.000 0.400 CB 1.087 5 residues pruned to eliminate duplicates Z: 19 18.230 1.682 0.657 0.761 0.944 0.778 CB 1.294 20 residues pruned to eliminate duplicates Z: 19 18.676 1.745 0.726 0.874 0.944 0.778 CB 1.126 19 residues pruned to eliminate duplicates Z: 17 12.711 1.703 0.609 0.567 0.812 0.438 CB 1.337 15 residues pruned to eliminate duplicates Z: 13 17.620 1.819 0.919 0.856 0.917 0.750 CB 1.172 13 residues pruned to eliminate duplicates Z: 16 10.678 1.827 0.451 0.559 0.867 0.533 CB 1.133 16 residues pruned to eliminate duplicates Z: 18 13.281 1.690 0.774 0.560 0.824 0.647 CB 1.231 18 residues pruned to eliminate duplicates Z: 15 12.500 1.793 0.728 0.661 0.857 0.357 CB 1.083 15 residues pruned to eliminate duplicates Z: 15 15.587 1.878 0.704 0.746 0.929 0.786 CB 1.125 15 residues pruned to eliminate duplicates Z: 15 24.050 1.856 0.995 0.901 1.000 0.786 CB 1.239 24 residues pruned to eliminate duplicates Z: 19 17.434 1.782 0.715 0.684 0.944 0.611 CB 1.202 19 residues pruned to eliminate duplicates Z: 9 6.665 1.719 0.684 0.539 0.875 0.625 CB 0.895 Z: 20 20.394 1.649 0.942 0.824 0.947 0.684 CB 1.165 29 residues pruned to eliminate duplicates Z: 11 5.943 1.718 0.509 0.382 0.800 0.600 CB 1.027 11 residues pruned to eliminate duplicates Z: 15 4.336 1.720 0.198 0.180 0.643 0.357 CB 1.287 7 residues pruned to eliminate duplicates Z: 6 4.150 1.434 0.608 0.391 0.800 0.400 CB 1.129 6 residues pruned to eliminate duplicates Z: 32 15.007 1.919 0.471 0.485 0.774 0.387 CB 1.252 32 residues pruned to eliminate duplicates Z: 10 6.988 1.849 0.375 0.283 0.778 0.556 CB 1.505 10 residues pruned to eliminate duplicates Z: 11 4.277 1.773 0.153 0.254 0.700 0.300 CB 1.253 11 residues pruned to eliminate duplicates Z: 8 5.147 1.891 -0.102 0.401 0.857 0.429 CB 1.484 8 residues pruned to eliminate duplicates Z: 10 5.803 1.700 0.207 0.419 0.889 0.667 CB 1.153 10 residues pruned to eliminate duplicates Z: 25 12.120 1.808 0.458 0.402 0.875 0.500 CB 1.189 25 residues pruned to eliminate duplicates Z: 17 12.039 1.827 0.633 0.490 0.875 0.500 CB 1.164 17 residues pruned to eliminate duplicates Z: 16 11.126 1.788 0.524 0.442 0.867 0.533 CB 1.291 16 residues pruned to eliminate duplicates Z: 21 11.175 1.842 0.482 0.403 0.850 0.600 CB 1.193 21 residues pruned to eliminate duplicates Z: 16 10.555 1.853 0.500 0.451 0.867 0.667 CB 1.189 16 residues pruned to eliminate duplicates Z: 15 10.841 1.838 0.496 0.470 0.929 0.571 CB 1.169 15 residues pruned to eliminate duplicates Z: 19 10.022 1.740 0.477 0.392 0.778 0.444 CB 1.325 19 residues pruned to eliminate duplicates Z: 14 14.573 1.903 0.616 0.572 0.923 0.538 CB 1.328 14 residues pruned to eliminate duplicates Z: 17 9.909 1.773 0.542 0.442 0.875 0.375 CB 1.099 17 residues pruned to eliminate duplicates Z: 17 9.853 1.812 0.575 0.444 0.812 0.438 CB 1.125 17 residues pruned to eliminate duplicates Z: 18 12.317 1.847 0.549 0.426 0.882 0.529 CB 1.278 18 residues pruned to eliminate duplicates Z: 14 13.122 1.883 0.547 0.554 0.923 0.538 CB 1.284 14 residues pruned to eliminate duplicates Z: 15 12.687 1.880 0.833 0.547 0.786 0.571 CB 1.196 15 residues pruned to eliminate duplicates Z: 15 13.067 1.867 0.721 0.536 0.929 0.500 CB 1.130 15 residues pruned to eliminate duplicates Z: 10 6.895 1.899 0.107 0.387 1.000 0.556 CB 1.232 Z: 15 25.200 1.948 0.671 0.858 0.929 0.643 CB 1.641 18 residues pruned to eliminate duplicates Z: 14 25.159 1.983 0.765 0.828 0.923 0.692 CB 1.626 14 residues pruned to eliminate duplicates Z: 13 6.818 1.784 0.343 0.353 0.750 0.500 CB 1.284 12 residues pruned to eliminate duplicates Z: 13 17.453 1.870 0.460 0.797 1.000 0.750 CB 1.423 17 residues pruned to eliminate duplicates Z: 17 25.084 1.877 0.814 0.877 0.938 0.812 CB 1.427 17 residues pruned to eliminate duplicates Z: 17 22.774 2.016 0.611 0.740 0.938 0.500 CB 1.508 14 residues pruned to eliminate duplicates Z: 15 28.338 1.931 0.897 0.863 1.000 0.786 CB 1.517 18 residues pruned to eliminate duplicates Z: 15 25.552 1.847 0.928 0.871 1.000 0.571 CB 1.399 15 residues pruned to eliminate duplicates Z: 19 11.979 1.880 0.423 0.612 0.722 0.389 CB 1.314 19 residues pruned to eliminate duplicates Z: 32 15.628 1.917 0.561 0.457 0.742 0.387 CB 1.321 32 residues pruned to eliminate duplicates Z: 18 15.099 1.968 0.511 0.674 0.765 0.529 CB 1.372 15 residues pruned to eliminate duplicates Z: 15 23.157 1.910 0.761 0.850 0.929 0.714 CB 1.467 18 residues pruned to eliminate duplicates Z: 14 25.196 1.981 0.906 0.837 0.846 0.308 CB 1.637 14 residues pruned to eliminate duplicates Z: 32 29.102 2.046 0.696 0.541 0.871 0.581 CB 1.661 32 residues pruned to eliminate duplicates Z: 34 24.374 1.963 0.746 0.529 0.788 0.545 CB 1.528 34 residues pruned to eliminate duplicates Z: 24 20.681 1.988 0.800 0.502 0.783 0.478 CB 1.538 24 residues pruned to eliminate duplicates Z: 28 23.991 2.002 0.709 0.578 0.852 0.556 CB 1.469 28 residues pruned to eliminate duplicates Z: 40 17.016 1.955 0.554 0.401 0.718 0.410 CB 1.387 40 residues pruned to eliminate duplicates Z: 49 33.883 2.087 0.653 0.506 0.917 0.542 CB 1.537 49 residues pruned to eliminate duplicates Z: 15 8.224 1.838 0.443 0.391 0.786 0.357 CA 1.183 15 residues pruned to eliminate duplicates Z: 68 41.664 2.105 0.555 0.578 0.910 0.522 CB 1.584 68 residues pruned to eliminate duplicates Z: 55 36.902 2.131 0.739 0.587 0.833 0.593 CB 1.497 55 residues pruned to eliminate duplicates Z: 28 26.884 2.025 0.688 0.624 0.889 0.593 CB 1.515 25 residues pruned to eliminate duplicates Z: 12 23.067 1.973 1.026 0.801 0.909 0.636 CB 1.471 12 residues pruned to eliminate duplicates Z: 45 34.410 2.137 0.682 0.584 0.909 0.500 CB 1.465 45 residues pruned to eliminate duplicates Z: 70 40.176 2.096 0.704 0.600 0.870 0.522 CB 1.416 69 residues pruned to eliminate duplicates Z: 11 27.876 2.041 1.095 0.903 1.000 0.800 CB 1.469 11 residues pruned to eliminate duplicates Z: 70 41.714 2.120 0.596 0.620 0.884 0.580 CB 1.499 70 residues pruned to eliminate duplicates Z: 54 38.093 2.161 0.629 0.576 0.906 0.623 CB 1.525 54 residues pruned to eliminate duplicates Z: 43 36.818 2.092 0.722 0.613 0.881 0.571 CB 1.609 43 residues pruned to eliminate duplicates Z: 71 43.877 2.110 0.678 0.625 0.886 0.600 CB 1.486 71 residues pruned to eliminate duplicates Z: 53 43.623 2.148 0.741 0.609 0.923 0.500 CB 1.580 53 residues pruned to eliminate duplicates Z: 73 49.365 2.082 0.764 0.606 0.931 0.583 CB 1.539 72 residues pruned to eliminate duplicates Z: 12 20.427 2.151 0.681 0.797 0.909 0.545 CB 1.445 12 residues pruned to eliminate duplicates Z: 45 40.591 2.162 0.776 0.636 0.932 0.614 CB 1.506 45 residues pruned to eliminate duplicates Z: 67 37.848 2.079 0.694 0.557 0.818 0.561 CB 1.531 67 residues pruned to eliminate duplicates Z: 58 38.107 2.099 0.779 0.551 0.860 0.544 CB 1.495 58 residues pruned to eliminate duplicates Z: 45 35.323 2.104 0.717 0.552 0.932 0.568 CB 1.504 45 residues pruned to eliminate duplicates Z: 69 44.405 2.110 0.715 0.600 0.926 0.529 CB 1.460 69 residues pruned to eliminate duplicates Z: 58 34.004 2.065 0.770 0.553 0.877 0.526 CB 1.334 58 residues pruned to eliminate duplicates Z: 54 35.500 2.090 0.626 0.533 0.906 0.491 CB 1.534 54 residues pruned to eliminate duplicates Z: 58 37.450 2.096 0.621 0.540 0.912 0.614 CB 1.540 58 residues pruned to eliminate duplicates Z: 54 39.391 2.163 0.633 0.577 0.906 0.547 CB 1.571 54 residues pruned to eliminate duplicates Z: 70 41.907 2.044 0.684 0.565 0.884 0.594 CB 1.557 70 residues pruned to eliminate duplicates Z: 52 38.648 2.153 0.549 0.599 0.941 0.569 CB 1.568 52 residues pruned to eliminate duplicates Z: 32 30.724 2.159 0.616 0.622 0.903 0.613 CB 1.561 32 residues pruned to eliminate duplicates Z: 53 35.969 2.080 0.719 0.593 0.846 0.481 CB 1.508 53 residues pruned to eliminate duplicates Z: 36 33.501 2.126 0.672 0.559 0.943 0.686 CB 1.596 36 residues pruned to eliminate duplicates Z: 54 43.706 2.140 0.678 0.581 0.962 0.604 CB 1.607 54 residues pruned to eliminate duplicates Z: 51 29.045 2.097 0.565 0.538 0.840 0.560 CB 1.435 51 residues pruned to eliminate duplicates Z: 29 32.971 2.157 0.597 0.636 0.929 0.750 CB 1.715 29 residues pruned to eliminate duplicates Z: 37 27.302 2.112 0.596 0.560 0.861 0.528 CB 1.479 37 residues pruned to eliminate duplicates Z: 54 39.712 2.134 0.718 0.584 0.925 0.566 CB 1.485 54 residues pruned to eliminate duplicates Z: 73 50.611 2.182 0.773 0.621 0.875 0.653 CB 1.571 73 residues pruned to eliminate duplicates Z: 52 37.320 2.147 0.783 0.545 0.863 0.529 CB 1.514 52 residues pruned to eliminate duplicates Z: 53 40.836 2.132 0.766 0.566 0.923 0.558 CB 1.528 53 residues pruned to eliminate duplicates Z: 70 42.466 2.098 0.698 0.579 0.899 0.565 CB 1.479 70 residues pruned to eliminate duplicates Z: 54 38.443 2.137 0.744 0.596 0.868 0.604 CB 1.489 54 residues pruned to eliminate duplicates Z: 65 35.562 2.061 0.767 0.555 0.906 0.547 CB 1.276 65 residues pruned to eliminate duplicates Z: 66 38.583 2.094 0.583 0.544 0.862 0.600 CB 1.604 66 residues pruned to eliminate duplicates Z: 57 37.354 2.163 0.535 0.587 0.929 0.696 CB 1.490 57 residues pruned to eliminate duplicates Z: 67 44.909 2.121 0.655 0.609 0.879 0.561 CB 1.616 67 residues pruned to eliminate duplicates Z: 69 41.451 2.080 0.702 0.582 0.838 0.500 CB 1.566 69 residues pruned to eliminate duplicates Z: 54 30.303 2.061 0.653 0.544 0.811 0.604 CB 1.442 54 residues pruned to eliminate duplicates Z: 36 30.447 2.129 0.521 0.565 0.914 0.629 CB 1.632 36 residues pruned to eliminate duplicates Z: 76 46.182 2.154 0.733 0.582 0.853 0.600 CB 1.547 76 residues pruned to eliminate duplicates Z: 57 41.656 2.150 0.737 0.621 0.857 0.679 CB 1.551 57 residues pruned to eliminate duplicates Z: 30 22.263 2.058 0.752 0.521 0.793 0.552 CB 1.415 30 residues pruned to eliminate duplicates Z: 23 29.080 2.219 0.733 0.680 0.909 0.591 CB 1.503 23 residues pruned to eliminate duplicates Z: 24 22.504 2.182 0.401 0.623 0.913 0.565 CB 1.497 24 residues pruned to eliminate duplicates Z: 36 23.241 2.110 0.475 0.533 0.857 0.486 CB 1.425 36 residues pruned to eliminate duplicates Z: 29 26.602 2.108 0.649 0.603 0.929 0.607 CB 1.412 29 residues pruned to eliminate duplicates Z: 77 50.387 2.173 0.742 0.610 0.882 0.645 CB 1.560 77 residues pruned to eliminate duplicates Z: 82 44.080 2.127 0.650 0.548 0.914 0.580 CB 1.457 82 residues pruned to eliminate duplicates Z: 24 25.864 2.215 0.702 0.637 0.870 0.609 CB 1.446 24 residues pruned to eliminate duplicates Z: 65 43.538 2.130 0.688 0.596 0.922 0.625 CB 1.497 56 residues pruned to eliminate duplicates Z: 17 41.877 2.170 1.006 0.937 1.000 0.938 CB 1.673 17 residues pruned to eliminate duplicates Z: 29 21.978 2.119 0.621 0.593 0.821 0.643 CB 1.347 29 residues pruned to eliminate duplicates Z: 24 29.976 2.216 0.827 0.663 0.913 0.652 CB 1.454 24 residues pruned to eliminate duplicates Z: 82 47.408 2.127 0.676 0.587 0.914 0.580 CB 1.488 82 residues pruned to eliminate duplicates Z: 63 43.786 2.151 0.658 0.598 0.952 0.597 CB 1.492 62 residues pruned to eliminate duplicates Z: 18 41.486 2.107 0.953 0.935 1.000 0.765 CB 1.704 28 residues pruned to eliminate duplicates Z: 19 38.943 2.040 0.912 0.905 1.000 0.833 CA 1.675 19 residues pruned to eliminate duplicates Z: 91 56.529 2.147 0.750 0.635 0.900 0.622 CB 1.553 93 residues pruned to eliminate duplicates Z: 21 26.718 2.116 0.736 0.752 0.850 0.750 CB 1.528 21 residues pruned to eliminate duplicates Z: 85 47.095 2.113 0.693 0.562 0.917 0.595 CB 1.476 85 residues pruned to eliminate duplicates Z: 63 39.436 2.109 0.657 0.580 0.903 0.597 CB 1.469 63 residues pruned to eliminate duplicates Z: 58 42.475 2.176 0.626 0.619 0.930 0.596 CB 1.527 58 residues pruned to eliminate duplicates Z: 30 25.558 2.122 0.652 0.578 0.897 0.552 CB 1.400 30 residues pruned to eliminate duplicates Z: 84 51.099 2.132 0.714 0.606 0.928 0.687 CB 1.496 84 residues pruned to eliminate duplicates Z: 58 44.723 2.166 0.667 0.668 0.947 0.702 CB 1.483 58 residues pruned to eliminate duplicates Z: 99 57.814 2.120 0.723 0.648 0.939 0.643 CB 1.483 89 residues pruned to eliminate duplicates Z: 6 3.739 1.557 0.676 0.404 1.000 0.800 CB 0.709 7 1.951 1.349 0.336 0.391 1.000 0.333 N 0.496 ? 312 residues left after pruning, divided into chains as follows: A: 8 B: 48 C: 70 D: 78 E: 9 F: 99 CC for partial structure against native data = 37.00 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.659, Connect. = 0.763 for dens.mod. cycle 1 = 0.300, Contrast = 0.757, Connect. = 0.785 for dens.mod. cycle 2 = 0.300, Contrast = 0.891, Connect. = 0.807 for dens.mod. cycle 3 = 0.300, Contrast = 0.908, Connect. = 0.808 for dens.mod. cycle 4 = 0.300, Contrast = 0.920, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.923, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.926, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.926, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.926, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.924, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1365 peaks > 0.5 sigma used to seed fragment search Space for about 649 unique residues taking solvent into account 331 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 38.046 2.119 0.957 0.893 0.941 0.824 CA 1.698 B: 17 41.404 2.165 0.956 0.939 1.000 1.000 CA 1.698 17 residues pruned to eliminate duplicates C: 17 37.396 2.180 0.765 0.901 1.000 0.875 CA 1.735 17 residues pruned to eliminate duplicates D: 18 42.028 2.084 1.003 0.929 1.000 0.941 CA 1.709 18 residues pruned to eliminate duplicates E: 20 37.388 2.172 0.903 0.661 1.000 0.684 CB 1.787 F: 20 37.734 2.201 0.931 0.700 0.947 0.579 CB 1.791 20 residues pruned to eliminate duplicates G: 20 24.705 1.956 0.819 0.765 0.895 0.684 CB 1.408 17 residues pruned to eliminate duplicates H: 13 26.513 2.139 0.618 0.836 1.000 0.500 N 1.655 I: 13 20.706 2.055 0.607 0.706 0.917 0.500 CB 1.638 13 residues pruned to eliminate duplicates J: 14 7.062 1.828 0.691 0.235 0.692 0.308 CB 1.246 K: 11 26.407 2.336 0.638 0.836 0.900 0.800 CA 1.816 13 residues pruned to eliminate duplicates L: 18 34.827 2.094 0.736 0.872 1.000 0.706 CA 1.693 18 residues pruned to eliminate duplicates M: 10 16.890 2.091 1.004 0.648 0.778 0.556 CB 1.505 N: 13 17.838 1.815 1.135 0.681 0.750 0.417 CA 1.500 11 residues pruned to eliminate duplicates O: 7 6.478 1.596 0.495 0.735 0.667 0.500 CA 1.346 P: 10 18.423 2.040 0.844 0.660 0.889 0.444 CB 1.582 10 residues pruned to eliminate duplicates Q: 8 11.747 1.924 0.703 0.614 0.857 0.714 O 1.419 8 residues pruned to eliminate duplicates R: 10 12.342 2.109 0.642 0.561 0.778 0.333 CB 1.439 10 residues pruned to eliminate duplicates S: 12 19.875 2.118 0.454 0.897 0.909 0.909 CB 1.532 12 residues pruned to eliminate duplicates T: 18 41.987 2.100 1.016 0.884 1.000 0.706 CA 1.738 18 residues pruned to eliminate duplicates U: 12 23.724 2.104 0.790 0.916 0.909 0.727 CB 1.476 V: 15 25.455 1.971 0.803 0.884 0.929 0.786 CB 1.490 W: 12 28.459 2.118 0.732 0.900 1.000 1.000 CB 1.671 12 residues pruned to eliminate duplicates X: 17 39.009 2.181 0.976 0.906 1.000 0.875 CA 1.610 17 residues pruned to eliminate duplicates Y: 16 32.544 2.119 0.657 0.940 1.000 1.000 CA 1.662 16 residues pruned to eliminate duplicates Z: 10 6.162 1.768 0.257 0.353 0.889 0.556 CB 1.218 Z: 11 32.840 2.229 0.970 0.923 1.000 0.800 CB 1.663 12 residues pruned to eliminate duplicates Z: 18 42.517 2.101 0.988 0.931 1.000 0.882 CA 1.725 18 residues pruned to eliminate duplicates Z: 18 23.313 2.025 0.653 0.775 0.824 0.647 CB 1.609 11 residues pruned to eliminate duplicates Z: 7 15.046 1.975 0.746 0.583 1.000 0.833 CA 1.644 7 residues pruned to eliminate duplicates Z: 18 19.272 1.972 0.461 0.793 0.824 0.529 CB 1.523 18 residues pruned to eliminate duplicates Z: 18 41.197 2.088 1.105 0.919 1.000 0.824 CA 1.602 18 residues pruned to eliminate duplicates Z: 15 8.155 2.037 0.365 0.330 0.714 0.500 CB 1.322 Z: 11 12.984 1.849 0.323 0.831 1.000 0.700 CB 1.261 Z: 9 8.285 1.847 0.849 0.396 0.750 0.500 CB 1.277 9 residues pruned to eliminate duplicates Z: 13 15.619 1.927 0.776 0.573 0.833 0.333 CB 1.474 12 residues pruned to eliminate duplicates Z: 31 12.669 1.772 0.466 0.460 0.833 0.567 CB 1.113 Z: 13 10.208 2.009 0.397 0.341 0.833 0.417 CB 1.497 Z: 15 37.684 2.283 0.758 0.924 1.000 0.714 CA 1.763 15 residues pruned to eliminate duplicates Z: 8 11.342 1.883 0.399 0.773 0.857 0.714 O 1.491 Z: 68 47.264 2.144 0.759 0.629 0.896 0.537 CB 1.515 55 residues pruned to eliminate duplicates Z: 13 28.277 2.067 0.771 0.878 0.917 0.917 CB 1.765 13 residues pruned to eliminate duplicates Z: 6 10.085 1.706 0.895 0.697 0.800 0.600 CB 1.457 7 residues pruned to eliminate duplicates Z: 12 23.299 2.278 0.495 0.754 0.909 0.727 CB 1.810 12 residues pruned to eliminate duplicates Z: 30 21.652 2.028 0.549 0.580 0.828 0.483 CB 1.431 30 residues pruned to eliminate duplicates Z: 8 9.180 1.853 0.368 0.595 0.857 0.429 CA 1.459 8 residues pruned to eliminate duplicates Z: 16 20.897 1.874 0.556 0.862 1.000 0.800 CB 1.358 16 residues pruned to eliminate duplicates Z: 11 4.834 1.748 0.202 0.550 0.500 0.300 CB 1.386 Z: 11 18.258 1.991 0.850 0.652 0.900 0.400 CB 1.512 10 residues pruned to eliminate duplicates Z: 11 23.500 2.142 0.650 0.917 1.000 0.700 CB 1.483 11 residues pruned to eliminate duplicates Z: 9 11.294 2.073 0.258 0.842 0.875 0.750 CB 1.303 9 residues pruned to eliminate duplicates Z: 8 16.528 1.832 1.066 0.771 1.000 0.857 CB 1.299 9 residues pruned to eliminate duplicates Z: 13 28.060 2.137 0.964 0.825 1.000 0.750 CB 1.458 13 residues pruned to eliminate duplicates Z: 17 35.623 2.111 1.064 0.911 0.938 0.875 CA 1.546 17 residues pruned to eliminate duplicates Z: 41 16.969 1.843 0.452 0.458 0.900 0.450 CB 1.163 31 residues pruned to eliminate duplicates Z: 12 18.837 1.847 0.837 0.812 0.909 0.636 CB 1.403 11 residues pruned to eliminate duplicates Z: 11 9.405 2.007 0.289 0.718 0.900 0.500 CB 1.049 10 residues pruned to eliminate duplicates Z: 15 6.106 1.845 0.117 0.385 0.857 0.571 CB 1.044 Z: 11 22.621 2.086 0.493 0.882 1.000 1.000 CB 1.662 11 residues pruned to eliminate duplicates Z: 12 27.769 2.079 0.882 0.882 1.000 0.727 CB 1.548 12 residues pruned to eliminate duplicates Z: 50 43.020 2.188 0.684 0.634 0.918 0.673 CB 1.601 58 residues pruned to eliminate duplicates Z: 27 17.765 1.995 0.642 0.411 0.885 0.538 CB 1.320 20 residues pruned to eliminate duplicates Z: 16 6.251 1.803 0.213 0.451 0.733 0.333 CB 1.059 Z: 11 17.581 1.920 0.616 0.892 1.000 1.000 CA 1.287 13 residues pruned to eliminate duplicates Z: 12 20.991 2.058 0.400 0.764 1.000 0.727 CB 1.738 12 residues pruned to eliminate duplicates Z: 8 10.538 2.053 0.411 0.564 0.857 0.429 CB 1.507 8 residues pruned to eliminate duplicates Z: 8 8.133 1.819 0.575 0.437 1.000 0.571 CB 1.145 8 residues pruned to eliminate duplicates Z: 10 6.542 1.793 0.456 0.402 0.778 0.556 CB 1.190 10 residues pruned to eliminate duplicates Z: 31 19.766 2.006 0.520 0.524 0.833 0.500 CB 1.386 31 residues pruned to eliminate duplicates Z: 6 7.295 1.807 0.435 0.720 0.800 0.600 N 1.289 6 residues pruned to eliminate duplicates Z: 11 27.242 2.059 0.733 0.871 1.000 0.900 CB 1.760 11 residues pruned to eliminate duplicates Z: 6 11.769 1.945 1.028 0.698 1.000 0.800 N 1.113 6 residues pruned to eliminate duplicates Z: 36 9.304 1.853 0.261 0.295 0.771 0.486 CB 1.096 22 residues pruned to eliminate duplicates Z: 19 16.509 1.972 0.445 0.530 0.944 0.611 CB 1.403 19 residues pruned to eliminate duplicates Z: 7 3.361 1.928 -0.074 0.374 0.833 0.500 CB 1.055 Z: 11 10.720 1.857 0.117 0.841 1.000 0.800 CB 1.219 11 residues pruned to eliminate duplicates Z: 16 8.503 1.869 0.340 0.323 0.867 0.533 CB 1.230 Z: 25 13.437 1.952 0.582 0.394 0.750 0.583 CB 1.324 29 residues pruned to eliminate duplicates Z: 19 23.195 1.949 0.737 0.778 0.833 0.556 CB 1.517 19 residues pruned to eliminate duplicates Z: 12 24.414 2.143 0.462 0.906 1.000 0.909 CB 1.671 12 residues pruned to eliminate duplicates Z: 18 36.356 2.070 1.065 0.886 0.882 0.765 CA 1.686 18 residues pruned to eliminate duplicates Z: 18 6.019 1.708 0.122 0.314 0.824 0.412 CB 1.135 18 residues pruned to eliminate duplicates Z: 11 5.298 1.861 0.316 0.458 0.500 0.300 CB 1.427 11 residues pruned to eliminate duplicates Z: 67 41.210 2.106 0.646 0.600 0.879 0.545 CB 1.514 67 residues pruned to eliminate duplicates Z: 13 22.438 2.044 0.595 0.916 0.917 0.750 CB 1.530 13 residues pruned to eliminate duplicates Z: 6 10.967 2.043 0.682 0.751 0.800 0.600 CB 1.426 Z: 14 19.327 1.997 0.557 0.845 0.846 0.769 CB 1.515 14 residues pruned to eliminate duplicates Z: 8 18.305 2.132 0.979 0.843 0.857 0.429 CB 1.424 8 residues pruned to eliminate duplicates Z: 16 23.956 2.182 0.901 0.771 0.800 0.333 CB 1.466 16 residues pruned to eliminate duplicates Z: 6 6.787 1.881 1.247 0.681 0.800 0.600 CB 0.760 6 residues pruned to eliminate duplicates Z: 9 8.776 1.723 0.573 0.900 1.000 0.875 CB 0.817 Z: 7 6.077 1.571 0.255 0.620 0.833 0.667 CA 1.348 Z: 17 12.449 1.823 0.366 0.524 0.875 0.625 CB 1.395 17 residues pruned to eliminate duplicates Z: 8 4.881 1.832 -0.001 0.467 0.857 0.429 CB 1.216 Z: 13 16.671 1.767 0.781 0.727 0.833 0.417 CB 1.495 13 residues pruned to eliminate duplicates Z: 11 17.292 1.741 0.872 0.888 0.900 0.700 O 1.342 11 residues pruned to eliminate duplicates Z: 7 7.748 1.999 0.675 0.731 0.833 0.500 CB 0.921 7 residues pruned to eliminate duplicates Z: 14 11.129 1.853 0.369 0.379 0.923 0.692 CB 1.499 12 residues pruned to eliminate duplicates Z: 13 9.716 1.829 0.583 0.606 0.917 0.750 CB 0.956 14 residues pruned to eliminate duplicates Z: 30 12.846 1.831 0.761 0.334 0.828 0.483 CB 1.072 30 residues pruned to eliminate duplicates Z: 12 26.149 2.005 1.175 0.832 0.909 0.818 CB 1.493 12 residues pruned to eliminate duplicates Z: 33 18.570 1.944 0.668 0.591 0.844 0.500 CB 1.100 33 residues pruned to eliminate duplicates Z: 10 11.899 1.714 0.467 0.909 1.000 0.889 CB 1.120 8 residues pruned to eliminate duplicates Z: 12 9.609 1.802 0.587 0.723 0.636 0.455 CB 1.302 12 residues pruned to eliminate duplicates Z: 7 2.477 1.553 0.391 0.382 0.667 0.500 CB 0.796 Z: 12 19.446 1.855 0.599 0.835 1.000 0.818 CA 1.480 12 residues pruned to eliminate duplicates Z: 11 14.775 1.860 0.385 0.870 0.900 0.900 CA 1.471 11 residues pruned to eliminate duplicates Z: 7 4.414 1.899 0.648 0.593 0.667 0.500 CB 0.790 Z: 24 10.306 1.841 0.636 0.335 0.826 0.435 CB 1.035 24 residues pruned to eliminate duplicates Z: 8 9.432 1.796 0.714 0.875 0.857 0.857 CB 0.983 8 residues pruned to eliminate duplicates Z: 9 8.767 1.838 0.564 0.775 0.750 0.625 CB 1.128 9 residues pruned to eliminate duplicates Z: 32 17.551 1.820 0.710 0.348 0.839 0.419 CB 1.424 32 residues pruned to eliminate duplicates Z: 26 15.123 1.940 0.785 0.381 0.760 0.400 CB 1.304 26 residues pruned to eliminate duplicates Z: 9 12.589 1.794 0.625 0.861 0.875 0.750 CB 1.282 9 residues pruned to eliminate duplicates Z: 85 45.081 2.134 0.582 0.586 0.893 0.607 CB 1.502 85 residues pruned to eliminate duplicates Z: 61 44.485 2.173 0.650 0.617 0.950 0.750 CB 1.509 51 residues pruned to eliminate duplicates Z: 15 22.782 1.985 0.458 0.876 1.000 0.786 CB 1.529 15 residues pruned to eliminate duplicates Z: 12 11.695 1.919 0.763 0.642 0.636 0.455 CB 1.435 12 residues pruned to eliminate duplicates Z: 9 4.157 1.562 0.570 0.516 1.000 0.625 CB 0.590 9 residues pruned to eliminate duplicates Z: 11 24.880 2.044 0.743 0.876 1.000 0.700 CB 1.604 11 residues pruned to eliminate duplicates Z: 18 7.495 1.784 0.429 0.284 0.824 0.412 CB 1.104 15 residues pruned to eliminate duplicates Z: 12 31.460 2.154 0.976 0.894 1.000 0.727 CB 1.599 12 residues pruned to eliminate duplicates Z: 12 11.312 1.993 0.386 0.658 0.909 0.455 CB 1.173 12 residues pruned to eliminate duplicates Z: 17 3.985 1.798 0.251 0.133 0.500 0.312 CB 1.401 17 residues pruned to eliminate duplicates Z: 16 9.596 1.561 0.726 0.795 0.667 0.400 CB 1.065 11 residues pruned to eliminate duplicates Z: 16 11.214 1.869 0.777 0.343 0.800 0.400 CB 1.292 13 residues pruned to eliminate duplicates Z: 8 8.407 1.852 0.274 0.702 1.000 0.714 CB 1.121 12 residues pruned to eliminate duplicates Z: 12 15.101 1.826 0.719 0.743 0.909 0.636 CB 1.284 12 residues pruned to eliminate duplicates Z: 6 6.330 1.715 0.677 0.812 1.000 1.000 CB 0.750 6 residues pruned to eliminate duplicates Z: 11 5.381 1.605 0.233 0.310 0.800 0.500 CB 1.327 Z: 7 4.798 1.547 0.184 0.651 1.000 0.667 CB 0.929 7 residues pruned to eliminate duplicates Z: 10 7.489 1.833 0.285 0.448 1.000 0.889 CB 1.118 10 residues pruned to eliminate duplicates Z: 12 13.700 1.803 0.481 0.897 1.000 0.909 CB 1.107 12 residues pruned to eliminate duplicates Z: 6 7.875 1.551 0.476 0.649 1.000 0.400 CA 1.338 Z: 7 4.716 1.835 1.068 0.229 0.500 0.333 CB 1.392 7 residues pruned to eliminate duplicates 7 2.000 1.424 0.039 0.405 0.833 0.667 CB 0.732 ? Z: 12 18.430 1.789 0.718 0.916 1.000 0.818 CB 1.277 12 residues pruned to eliminate duplicates Z: 8 11.542 1.690 0.868 0.893 1.000 0.857 CB 0.992 10 residues pruned to eliminate duplicates Z: 18 6.413 1.636 0.453 0.267 0.706 0.294 N 1.208 Z: 11 19.515 2.101 0.831 0.883 0.900 0.500 CB 1.289 11 residues pruned to eliminate duplicates Z: 46 18.857 1.939 0.611 0.386 0.844 0.444 CB 1.204 51 residues pruned to eliminate duplicates Z: 17 11.649 1.917 0.417 0.421 0.875 0.625 CB 1.330 17 residues pruned to eliminate duplicates Z: 17 14.995 1.625 0.572 0.825 0.938 0.750 CB 1.181 38 residues pruned to eliminate duplicates Z: 15 36.922 2.365 0.762 0.925 0.929 0.929 CB 1.790 15 residues pruned to eliminate duplicates Z: 20 7.954 1.834 0.491 0.400 0.737 0.474 CB 1.007 7 residues pruned to eliminate duplicates Z: 16 12.999 1.888 0.480 0.400 0.933 0.733 CB 1.431 16 residues pruned to eliminate duplicates Z: 14 22.146 1.909 0.799 0.835 0.923 0.692 CB 1.451 14 residues pruned to eliminate duplicates Z: 7 3.320 1.760 0.648 0.291 0.500 0.500 N 1.182 Z: 11 8.409 1.803 0.763 0.394 0.800 0.600 CB 1.170 11 residues pruned to eliminate duplicates Z: 7 7.405 1.797 0.256 0.743 0.833 0.667 CB 1.293 7 residues pruned to eliminate duplicates Z: 8 14.558 1.817 0.519 0.830 1.000 0.571 O 1.499 8 residues pruned to eliminate duplicates Z: 7 3.449 1.929 0.066 0.723 1.000 0.500 CB 0.560 3 residues pruned to eliminate duplicates Z: 14 12.853 1.658 0.911 0.890 0.769 0.615 CB 1.053 14 residues pruned to eliminate duplicates Z: 33 15.347 1.787 0.500 0.357 0.875 0.594 CB 1.350 34 residues pruned to eliminate duplicates Z: 8 3.936 1.568 0.784 0.335 0.714 0.429 CB 0.892 Z: 17 10.759 1.645 0.491 0.462 0.875 0.625 CB 1.303 12 residues pruned to eliminate duplicates Z: 9 5.608 1.659 0.421 0.375 0.875 0.500 CB 1.099 9 residues pruned to eliminate duplicates Z: 17 11.533 1.838 0.491 0.524 0.938 0.688 CB 1.096 11 residues pruned to eliminate duplicates Z: 8 4.196 1.922 0.637 0.553 0.714 0.571 CB 0.670 13 residues pruned to eliminate duplicates Z: 16 20.553 1.809 0.449 0.905 1.000 0.933 CB 1.440 16 residues pruned to eliminate duplicates Z: 6 8.860 1.625 0.609 0.594 1.000 0.400 CB 1.384 Z: 7 4.831 1.171 1.026 0.581 1.000 0.500 CA 0.769 Z: 12 7.423 1.869 0.332 0.207 0.818 0.364 N 1.555 12 residues pruned to eliminate duplicates Z: 12 18.481 1.819 0.566 0.885 1.000 0.727 CA 1.412 12 residues pruned to eliminate duplicates Z: 10 4.586 1.531 0.521 0.450 0.667 0.444 CB 1.037 Z: 9 7.654 1.794 0.284 0.848 1.000 0.750 CB 0.871 9 residues pruned to eliminate duplicates Z: 8 5.359 1.610 0.373 0.549 0.857 0.714 N 1.019 Z: 10 18.556 1.962 0.609 0.836 1.000 0.889 CB 1.467 10 residues pruned to eliminate duplicates Z: 18 12.912 1.947 0.594 0.508 0.824 0.529 CB 1.216 18 residues pruned to eliminate duplicates Z: 12 5.668 1.750 0.284 0.411 0.818 0.545 CB 1.020 12 residues pruned to eliminate duplicates Z: 13 13.008 1.812 0.268 0.894 1.000 0.750 CB 1.172 13 residues pruned to eliminate duplicates Z: 8 3.828 1.594 0.225 0.413 0.714 0.429 CB 1.136 Z: 11 19.659 1.827 0.630 0.888 1.000 0.700 CB 1.504 11 residues pruned to eliminate duplicates Z: 94 41.933 2.080 0.704 0.552 0.860 0.624 CB 1.356 94 residues pruned to eliminate duplicates Z: 10 8.690 1.718 0.387 0.449 0.889 0.667 CB 1.441 10 residues pruned to eliminate duplicates Z: 13 6.277 1.890 0.191 0.386 0.667 0.250 CB 1.362 13 residues pruned to eliminate duplicates Z: 7 5.524 1.679 0.437 0.600 1.000 0.667 CB 0.849 8 residues pruned to eliminate duplicates Z: 6 2.757 1.564 0.428 0.332 0.800 0.600 CB 0.830 Z: 24 7.516 1.676 0.641 0.403 0.826 0.522 CB 0.764 25 residues pruned to eliminate duplicates Z: 11 8.298 1.880 0.467 0.597 0.800 0.600 CB 1.084 11 residues pruned to eliminate duplicates Z: 6 2.264 1.537 0.034 0.325 0.800 0.400 CB 0.965 6 residues pruned to eliminate duplicates Z: 10 21.391 2.115 0.728 0.747 0.889 0.667 CB 1.760 11 residues pruned to eliminate duplicates 7 1.995 1.620 0.478 0.721 0.667 0.667 CB 0.418 ? Z: 10 9.541 1.887 0.299 0.731 0.889 0.667 CB 1.186 10 residues pruned to eliminate duplicates Z: 12 8.994 1.609 0.471 0.531 0.909 0.545 CB 1.222 10 residues pruned to eliminate duplicates Z: 8 5.381 1.719 0.324 0.620 0.857 0.571 O 0.931 Z: 6 2.775 1.557 0.333 0.292 0.600 0.400 N 1.258 Z: 6 4.584 1.885 -0.072 0.777 1.000 1.000 CB 0.918 Z: 7 2.723 1.417 0.425 0.444 0.500 0.333 CB 1.166 8 residues pruned to eliminate duplicates Z: 6 4.776 1.465 0.293 0.832 1.000 0.400 CB 0.846 Z: 12 16.048 1.779 0.663 0.695 0.818 0.636 O 1.673 12 residues pruned to eliminate duplicates Z: 32 17.634 1.980 0.783 0.418 0.742 0.290 CB 1.317 32 residues pruned to eliminate duplicates Z: 12 17.359 1.707 0.802 0.888 0.909 0.545 CA 1.348 12 residues pruned to eliminate duplicates Z: 10 5.483 1.648 0.175 0.458 0.778 0.556 CB 1.267 10 residues pruned to eliminate duplicates Z: 15 20.034 1.971 0.614 0.855 0.929 0.571 CB 1.338 15 residues pruned to eliminate duplicates Z: 17 5.308 1.395 0.666 0.204 0.688 0.250 CB 1.179 Z: 12 11.662 1.888 0.318 0.463 0.909 0.636 CB 1.613 12 residues pruned to eliminate duplicates Z: 14 6.933 1.801 0.442 0.378 0.692 0.308 N 1.219 14 residues pruned to eliminate duplicates Z: 8 3.132 1.496 0.702 0.245 0.571 0.286 CB 1.093 Z: 9 4.034 1.486 0.711 0.306 0.625 0.375 O 1.113 9 residues pruned to eliminate duplicates Z: 13 6.712 1.696 0.455 0.357 0.750 0.417 CB 1.221 13 residues pruned to eliminate duplicates Z: 19 8.717 1.768 0.296 0.317 0.833 0.500 CB 1.317 19 residues pruned to eliminate duplicates 6 1.418 1.416 0.021 0.365 0.600 0.200 CB 0.846 ? Z: 7 3.036 1.673 0.043 0.536 0.833 0.500 CB 0.822 7 residues pruned to eliminate duplicates Z: 13 4.389 1.738 0.592 0.377 0.667 0.500 CB 0.784 13 residues pruned to eliminate duplicates Z: 12 13.975 1.315 1.012 0.812 1.000 0.636 CA 1.213 Z: 39 19.400 1.928 0.618 0.425 0.789 0.474 CB 1.381 39 residues pruned to eliminate duplicates Z: 12 10.294 1.675 0.404 0.641 1.000 0.727 CB 1.156 13 residues pruned to eliminate duplicates Z: 16 7.323 1.747 0.570 0.457 0.800 0.533 CB 0.901 16 residues pruned to eliminate duplicates 6 1.120 1.426 0.478 0.256 0.600 0.400 CB 0.524 ? Z: 11 20.844 2.032 0.994 0.834 0.900 0.800 CB 1.355 11 residues pruned to eliminate duplicates Z: 12 4.200 1.562 0.347 0.225 0.727 0.364 CB 1.142 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 9.961 1.946 0.392 0.594 1.000 0.667 CB 1.372 7 residues pruned to eliminate duplicates Z: 11 9.048 1.905 0.368 0.573 0.900 0.500 CB 1.137 11 residues pruned to eliminate duplicates Z: 9 6.429 1.896 0.591 0.437 0.875 0.625 CB 0.919 9 residues pruned to eliminate duplicates Z: 11 8.521 1.765 0.686 0.603 0.700 0.400 CB 1.173 11 residues pruned to eliminate duplicates Z: 14 7.933 1.743 0.491 0.513 0.769 0.385 CB 1.086 14 residues pruned to eliminate duplicates Z: 12 7.886 1.759 0.454 0.488 0.909 0.364 CB 1.035 12 residues pruned to eliminate duplicates Z: 25 8.300 1.670 0.572 0.337 0.792 0.667 CB 0.974 25 residues pruned to eliminate duplicates Z: 16 8.987 1.824 0.499 0.466 0.867 0.600 CB 1.014 16 residues pruned to eliminate duplicates Z: 21 9.278 1.718 0.557 0.366 0.850 0.600 CB 1.054 21 residues pruned to eliminate duplicates Z: 18 9.943 1.760 0.639 0.369 0.824 0.588 CB 1.169 18 residues pruned to eliminate duplicates Z: 16 9.236 1.765 0.603 0.513 0.800 0.600 CB 1.040 16 residues pruned to eliminate duplicates Z: 15 10.886 1.832 0.620 0.523 0.857 0.643 CB 1.119 15 residues pruned to eliminate duplicates Z: 19 8.317 1.740 0.589 0.383 0.778 0.556 CB 1.032 19 residues pruned to eliminate duplicates Z: 18 7.936 1.708 0.561 0.424 0.765 0.471 CB 1.022 18 residues pruned to eliminate duplicates Z: 20 10.675 1.856 0.624 0.413 0.789 0.579 CB 1.128 20 residues pruned to eliminate duplicates Z: 15 10.076 1.868 0.707 0.498 0.857 0.571 CB 0.987 15 residues pruned to eliminate duplicates Z: 15 8.496 1.891 0.521 0.511 0.714 0.357 CB 1.093 15 residues pruned to eliminate duplicates Z: 25 13.144 1.858 0.551 0.486 0.875 0.458 CB 1.079 25 residues pruned to eliminate duplicates Z: 25 14.078 1.789 0.529 0.466 0.917 0.583 CB 1.186 25 residues pruned to eliminate duplicates Z: 26 12.878 1.790 0.540 0.423 0.800 0.440 CB 1.265 26 residues pruned to eliminate duplicates Z: 36 13.312 1.821 0.403 0.391 0.829 0.514 CB 1.194 42 residues pruned to eliminate duplicates Z: 9 14.894 1.879 0.475 0.693 1.000 0.750 O 1.592 9 residues pruned to eliminate duplicates Z: 12 10.703 1.799 0.301 0.492 0.909 0.727 N 1.529 12 residues pruned to eliminate duplicates Z: 28 11.572 1.771 0.359 0.424 0.852 0.667 CB 1.175 28 residues pruned to eliminate duplicates Z: 15 9.804 1.745 0.273 0.429 0.929 0.571 CB 1.367 15 residues pruned to eliminate duplicates Z: 12 13.024 1.800 0.369 0.802 0.818 0.818 CB 1.495 12 residues pruned to eliminate duplicates Z: 28 12.124 1.820 0.386 0.390 0.778 0.407 CB 1.335 28 residues pruned to eliminate duplicates Z: 12 14.532 1.786 0.554 0.776 0.909 0.545 CB 1.360 12 residues pruned to eliminate duplicates Z: 36 14.175 1.790 0.573 0.434 0.771 0.371 CB 1.181 36 residues pruned to eliminate duplicates Z: 27 17.129 1.810 0.572 0.611 0.885 0.615 CB 1.201 27 residues pruned to eliminate duplicates Z: 11 8.099 1.535 0.879 0.613 0.900 0.400 CB 0.886 11 residues pruned to eliminate duplicates Z: 24 17.039 1.879 0.610 0.563 0.870 0.652 CB 1.270 24 residues pruned to eliminate duplicates Z: 24 20.692 1.872 0.712 0.600 0.957 0.565 CB 1.279 24 residues pruned to eliminate duplicates Z: 33 14.463 1.815 0.410 0.412 0.812 0.500 N 1.349 33 residues pruned to eliminate duplicates Z: 26 17.803 1.842 0.506 0.550 0.960 0.680 CB 1.274 26 residues pruned to eliminate duplicates Z: 12 8.585 1.745 0.685 0.740 0.727 0.636 CB 0.976 12 residues pruned to eliminate duplicates Z: 24 17.379 1.843 0.660 0.587 0.913 0.652 CB 1.193 24 residues pruned to eliminate duplicates Z: 47 15.949 1.847 0.452 0.385 0.804 0.522 CB 1.231 47 residues pruned to eliminate duplicates Z: 23 15.771 1.838 0.611 0.557 0.955 0.500 CB 1.126 23 residues pruned to eliminate duplicates Z: 24 14.947 1.809 0.542 0.592 0.913 0.522 CB 1.121 24 residues pruned to eliminate duplicates Z: 14 11.028 1.848 0.495 0.399 0.923 0.615 N 1.334 15 residues pruned to eliminate duplicates Z: 7 6.049 1.609 0.540 0.400 0.833 0.667 N 1.329 7 residues pruned to eliminate duplicates Z: 14 12.928 1.967 0.609 0.397 0.846 0.385 N 1.493 15 residues pruned to eliminate duplicates Z: 8 5.795 1.718 0.113 0.557 0.857 0.571 N 1.265 4 residues pruned to eliminate duplicates Z: 6 2.225 1.423 0.126 0.316 0.800 0.600 CB 0.951 6 residues pruned to eliminate duplicates Z: 9 7.224 1.592 0.564 0.496 0.875 0.500 CB 1.176 7 residues pruned to eliminate duplicates Z: 6 8.201 1.651 0.298 0.807 1.000 1.000 CB 1.309 6 residues pruned to eliminate duplicates Z: 15 13.809 1.899 0.588 0.384 1.000 0.357 CB 1.383 15 residues pruned to eliminate duplicates Z: 46 18.452 1.953 0.663 0.378 0.756 0.444 CB 1.277 46 residues pruned to eliminate duplicates Z: 37 15.157 1.913 0.607 0.307 0.806 0.444 CB 1.263 37 residues pruned to eliminate duplicates Z: 11 6.931 1.840 1.001 0.300 0.700 0.100 CB 1.062 11 residues pruned to eliminate duplicates Z: 29 16.028 1.949 0.802 0.381 0.821 0.393 CB 1.192 29 residues pruned to eliminate duplicates Z: 14 12.760 1.925 0.701 0.388 0.923 0.385 CB 1.318 15 residues pruned to eliminate duplicates Z: 7 6.043 1.437 0.627 0.534 1.000 0.500 CA 1.020 7 residues pruned to eliminate duplicates Z: 17 10.403 1.833 0.641 0.244 0.875 0.312 CB 1.327 16 residues pruned to eliminate duplicates Z: 6 3.110 1.486 0.492 0.216 0.800 0.600 CA 1.095 6 residues pruned to eliminate duplicates Z: 28 16.129 1.944 0.675 0.415 0.852 0.481 CB 1.223 28 residues pruned to eliminate duplicates Z: 16 7.736 1.860 0.607 0.222 0.733 0.400 CB 1.263 16 residues pruned to eliminate duplicates Z: 12 10.760 1.980 0.543 0.320 0.909 0.636 CB 1.425 16 residues pruned to eliminate duplicates Z: 6 4.198 1.644 0.485 0.557 0.800 0.600 CB 0.909 Z: 7 4.078 1.478 1.011 0.286 0.833 0.333 CB 0.855 6 residues pruned to eliminate duplicates Z: 8 9.510 1.662 0.827 0.428 1.000 0.429 CB 1.276 Z: 8 16.679 1.633 1.409 0.690 1.000 0.571 CB 1.346 16 residues pruned to eliminate duplicates Z: 45 21.004 1.960 0.732 0.414 0.818 0.432 CB 1.248 44 residues pruned to eliminate duplicates Z: 7 15.909 1.885 1.055 0.834 1.000 0.333 CA 1.258 7 residues pruned to eliminate duplicates Z: 14 17.464 2.042 0.930 0.565 1.000 0.692 CB 1.154 14 residues pruned to eliminate duplicates Z: 15 17.235 1.996 0.991 0.487 0.929 0.429 CB 1.264 15 residues pruned to eliminate duplicates Z: 16 13.976 1.960 0.870 0.411 0.933 0.533 CB 1.159 23 residues pruned to eliminate duplicates Z: 27 15.261 1.973 0.655 0.375 0.769 0.385 CB 1.362 27 residues pruned to eliminate duplicates Z: 31 16.591 1.856 0.643 0.404 0.867 0.367 CB 1.268 31 residues pruned to eliminate duplicates Z: 31 18.851 1.967 0.765 0.453 0.800 0.400 CB 1.301 31 residues pruned to eliminate duplicates Z: 47 21.517 1.925 0.715 0.438 0.826 0.435 CB 1.240 44 residues pruned to eliminate duplicates Z: 6 4.478 1.553 0.675 0.250 0.800 0.600 CB 1.283 6 residues pruned to eliminate duplicates Z: 24 12.168 1.908 0.640 0.405 0.739 0.391 CB 1.212 24 residues pruned to eliminate duplicates Z: 19 13.497 1.927 0.535 0.507 0.833 0.333 CB 1.281 18 residues pruned to eliminate duplicates Z: 15 20.280 1.723 1.101 0.632 0.929 0.500 CA 1.426 14 residues pruned to eliminate duplicates Z: 13 18.285 1.866 1.193 0.622 0.750 0.250 CB 1.533 13 residues pruned to eliminate duplicates Z: 33 14.687 1.938 0.587 0.373 0.812 0.438 CB 1.190 33 residues pruned to eliminate duplicates Z: 12 12.552 2.018 0.953 0.459 0.818 0.273 CB 1.224 12 residues pruned to eliminate duplicates Z: 32 21.859 1.987 0.736 0.538 0.871 0.387 CB 1.260 32 residues pruned to eliminate duplicates Z: 18 18.453 2.004 0.729 0.575 0.882 0.412 CB 1.362 18 residues pruned to eliminate duplicates Z: 35 19.468 1.910 0.701 0.438 0.882 0.412 CB 1.241 35 residues pruned to eliminate duplicates Z: 34 17.296 1.970 0.736 0.418 0.758 0.424 CB 1.266 34 residues pruned to eliminate duplicates Z: 23 13.350 1.938 0.581 0.499 0.727 0.273 CB 1.279 26 residues pruned to eliminate duplicates Z: 7 6.697 1.260 0.950 0.548 1.000 0.000 CA 1.062 7 residues pruned to eliminate duplicates Z: 19 13.994 1.854 0.506 0.523 0.833 0.389 CB 1.386 19 residues pruned to eliminate duplicates Z: 29 12.967 1.896 0.425 0.367 0.857 0.464 CB 1.221 29 residues pruned to eliminate duplicates Z: 18 8.212 1.840 0.427 0.277 0.824 0.588 CB 1.185 18 residues pruned to eliminate duplicates Z: 37 13.653 1.889 0.443 0.370 0.806 0.472 CB 1.190 37 residues pruned to eliminate duplicates Z: 24 11.872 1.830 0.548 0.314 0.826 0.522 CB 1.300 21 residues pruned to eliminate duplicates Z: 8 4.615 1.527 0.403 0.496 1.000 0.571 N 0.818 8 residues pruned to eliminate duplicates Z: 10 5.435 1.746 0.593 0.268 0.667 0.222 CB 1.272 10 residues pruned to eliminate duplicates Z: 16 8.735 1.793 0.387 0.311 0.867 0.400 CB 1.290 16 residues pruned to eliminate duplicates Z: 26 18.365 1.941 0.649 0.397 0.840 0.360 CB 1.523 26 residues pruned to eliminate duplicates Z: 13 10.904 1.885 0.584 0.404 0.833 0.667 CB 1.399 13 residues pruned to eliminate duplicates Z: 21 13.578 1.917 0.499 0.362 0.900 0.600 CB 1.362 25 residues pruned to eliminate duplicates Z: 6 9.497 1.878 0.944 0.525 0.800 0.200 O 1.419 6 residues pruned to eliminate duplicates Z: 21 13.082 1.829 0.604 0.363 0.850 0.500 CB 1.359 21 residues pruned to eliminate duplicates Z: 17 10.808 1.799 0.608 0.334 0.938 0.562 CB 1.195 16 residues pruned to eliminate duplicates Z: 7 4.322 1.494 0.665 0.640 0.833 0.500 CB 0.747 5 residues pruned to eliminate duplicates Z: 7 4.706 1.512 0.402 0.519 1.000 0.167 CB 0.889 7 residues pruned to eliminate duplicates Z: 20 9.264 1.636 0.468 0.366 0.789 0.368 CB 1.295 20 residues pruned to eliminate duplicates Z: 11 5.872 1.618 0.376 0.335 0.900 0.400 CB 1.110 11 residues pruned to eliminate duplicates Z: 16 7.890 1.603 0.600 0.290 0.800 0.267 CB 1.256 16 residues pruned to eliminate duplicates Z: 12 4.404 1.528 0.344 0.323 0.636 0.455 CB 1.234 12 residues pruned to eliminate duplicates Z: 19 8.808 1.602 0.478 0.470 0.889 0.444 CB 1.017 19 residues pruned to eliminate duplicates Z: 13 11.062 1.721 0.585 0.562 0.833 0.500 CB 1.323 13 residues pruned to eliminate duplicates Z: 18 11.564 1.761 0.613 0.548 0.882 0.529 CB 1.067 18 residues pruned to eliminate duplicates Z: 18 9.170 1.552 0.538 0.498 0.882 0.412 CB 1.058 18 residues pruned to eliminate duplicates Z: 37 14.435 1.708 0.445 0.431 0.833 0.361 CB 1.255 42 residues pruned to eliminate duplicates Z: 15 10.619 1.618 0.783 0.743 0.786 0.643 CB 1.008 15 residues pruned to eliminate duplicates Z: 13 7.541 1.748 0.562 0.629 0.833 0.500 CB 0.847 13 residues pruned to eliminate duplicates Z: 18 13.430 1.713 0.615 0.567 0.882 0.529 CB 1.250 18 residues pruned to eliminate duplicates Z: 10 11.254 1.824 0.642 0.784 0.889 0.667 CB 1.098 10 residues pruned to eliminate duplicates Z: 30 17.332 1.780 0.609 0.518 1.000 0.483 CB 1.104 30 residues pruned to eliminate duplicates Z: 7 2.724 1.452 0.250 0.416 0.833 0.000 N 0.802 7 residues pruned to eliminate duplicates Z: 27 11.109 1.737 0.284 0.444 0.808 0.538 CB 1.282 27 residues pruned to eliminate duplicates Z: 6 3.699 1.622 0.642 0.461 0.800 0.000 CB 0.808 6 residues pruned to eliminate duplicates Z: 19 9.868 1.620 0.509 0.458 0.833 0.389 CB 1.192 19 residues pruned to eliminate duplicates Z: 30 12.434 1.694 0.570 0.521 0.724 0.448 CB 1.175 30 residues pruned to eliminate duplicates Z: 19 6.767 1.584 0.530 0.353 0.778 0.333 CB 0.992 19 residues pruned to eliminate duplicates Z: 19 5.119 1.676 0.464 0.415 0.556 0.444 CB 0.967 19 residues pruned to eliminate duplicates Z: 18 8.636 1.567 0.454 0.375 0.824 0.471 CB 1.276 18 residues pruned to eliminate duplicates Z: 17 5.507 1.565 0.422 0.410 0.812 0.562 CB 0.837 17 residues pruned to eliminate duplicates Z: 19 8.540 1.611 0.410 0.315 0.889 0.389 N 1.223 19 residues pruned to eliminate duplicates Z: 15 5.801 1.652 0.494 0.255 0.643 0.571 N 1.295 15 residues pruned to eliminate duplicates Z: 7 4.953 1.736 0.046 0.429 0.833 0.833 O 1.439 7 residues pruned to eliminate duplicates Z: 11 4.976 1.581 0.285 0.356 0.700 0.600 N 1.294 11 residues pruned to eliminate duplicates Z: 10 4.035 1.519 0.645 0.312 0.667 0.333 CB 0.994 10 residues pruned to eliminate duplicates Z: 22 14.454 1.937 0.614 0.492 0.810 0.476 CB 1.256 22 residues pruned to eliminate duplicates Z: 16 4.249 1.636 0.251 0.220 0.600 0.200 CB 1.241 16 residues pruned to eliminate duplicates Z: 29 13.034 1.806 0.442 0.407 0.750 0.393 CB 1.391 29 residues pruned to eliminate duplicates Z: 26 11.297 1.850 0.579 0.426 0.760 0.440 CB 1.099 26 residues pruned to eliminate duplicates Z: 20 11.497 1.949 0.191 0.538 0.789 0.421 CB 1.386 20 residues pruned to eliminate duplicates Z: 23 14.738 1.944 0.575 0.477 0.773 0.364 CB 1.359 23 residues pruned to eliminate duplicates Z: 13 18.331 2.214 0.478 0.733 0.833 0.583 CB 1.573 13 residues pruned to eliminate duplicates Z: 20 17.822 2.017 0.609 0.609 0.842 0.632 CB 1.349 20 residues pruned to eliminate duplicates Z: 13 19.824 2.279 0.577 0.729 0.917 0.667 CB 1.414 13 residues pruned to eliminate duplicates Z: 21 15.882 2.044 0.379 0.568 0.800 0.450 CB 1.474 21 residues pruned to eliminate duplicates Z: 20 14.567 1.997 0.452 0.506 0.789 0.474 CB 1.452 20 residues pruned to eliminate duplicates Z: 12 21.773 2.333 0.522 0.794 0.818 0.636 CB 1.745 12 residues pruned to eliminate duplicates Z: 14 14.888 2.219 0.473 0.666 0.692 0.538 CB 1.565 14 residues pruned to eliminate duplicates Z: 13 22.807 2.286 0.636 0.746 0.833 0.667 CB 1.695 13 residues pruned to eliminate duplicates Z: 43 23.020 2.015 0.526 0.490 0.905 0.571 CB 1.290 43 residues pruned to eliminate duplicates Z: 35 16.925 1.966 0.548 0.485 0.824 0.471 CB 1.175 35 residues pruned to eliminate duplicates Z: 44 22.563 1.988 0.599 0.542 0.814 0.488 CB 1.276 44 residues pruned to eliminate duplicates Z: 42 22.529 1.988 0.565 0.507 0.854 0.463 CB 1.316 42 residues pruned to eliminate duplicates Z: 15 11.317 2.008 0.486 0.466 0.929 0.643 CB 1.130 15 residues pruned to eliminate duplicates Z: 18 10.477 1.901 0.479 0.255 0.941 0.471 CB 1.271 18 residues pruned to eliminate duplicates Z: 16 10.136 1.895 0.787 0.410 0.733 0.400 CB 1.158 16 residues pruned to eliminate duplicates Z: 47 20.663 1.965 0.462 0.387 0.913 0.500 CB 1.310 47 residues pruned to eliminate duplicates Z: 37 20.523 1.983 0.622 0.444 0.806 0.472 CB 1.398 37 residues pruned to eliminate duplicates Z: 26 15.489 2.028 0.455 0.408 0.920 0.520 CB 1.257 26 residues pruned to eliminate duplicates Z: 7 6.086 1.947 0.604 0.216 0.833 0.500 CB 1.334 7 residues pruned to eliminate duplicates Z: 46 19.682 1.858 0.600 0.404 0.844 0.578 CB 1.294 52 residues pruned to eliminate duplicates Z: 11 19.557 2.066 0.822 0.767 1.000 0.400 CB 1.297 11 residues pruned to eliminate duplicates Z: 34 12.654 1.764 0.691 0.387 0.818 0.455 CB 1.018 34 residues pruned to eliminate duplicates Z: 18 10.912 1.929 0.639 0.409 0.824 0.529 CB 1.118 18 residues pruned to eliminate duplicates Z: 26 12.804 1.896 0.622 0.398 0.720 0.400 CB 1.289 26 residues pruned to eliminate duplicates Z: 11 16.091 1.855 0.793 0.848 0.900 0.400 CB 1.262 11 residues pruned to eliminate duplicates Z: 9 12.174 2.147 0.511 0.788 0.750 0.625 CB 1.374 9 residues pruned to eliminate duplicates Z: 13 8.708 1.895 0.553 0.570 0.667 0.417 CB 1.198 13 residues pruned to eliminate duplicates Z: 20 17.793 1.991 0.634 0.546 0.842 0.579 CB 1.425 20 residues pruned to eliminate duplicates Z: 29 17.352 1.933 0.757 0.398 0.821 0.571 CB 1.309 28 residues pruned to eliminate duplicates Z: 11 22.816 1.969 0.808 0.860 1.000 0.700 CB 1.489 11 residues pruned to eliminate duplicates Z: 19 21.844 2.063 0.678 0.618 0.889 0.611 CB 1.497 19 residues pruned to eliminate duplicates Z: 15 17.585 1.917 0.823 0.572 0.857 0.643 CB 1.463 15 residues pruned to eliminate duplicates Z: 20 10.489 1.946 0.456 0.482 0.737 0.579 CB 1.173 20 residues pruned to eliminate duplicates Z: 22 16.256 1.961 0.658 0.496 0.810 0.571 CB 1.353 22 residues pruned to eliminate duplicates Z: 9 10.159 1.976 0.521 0.446 0.875 0.750 CB 1.444 9 residues pruned to eliminate duplicates Z: 20 10.330 1.913 0.443 0.408 0.684 0.474 CB 1.382 20 residues pruned to eliminate duplicates Z: 13 9.838 1.842 0.493 0.409 0.833 0.583 N 1.363 13 residues pruned to eliminate duplicates Z: 29 12.872 1.834 0.585 0.308 0.786 0.500 CB 1.317 29 residues pruned to eliminate duplicates Z: 34 16.320 1.860 0.413 0.388 0.848 0.364 CB 1.434 34 residues pruned to eliminate duplicates Z: 12 4.012 1.590 0.505 0.293 0.727 0.545 CB 0.877 12 residues pruned to eliminate duplicates Z: 12 6.284 1.740 0.315 0.245 0.727 0.545 N 1.529 12 residues pruned to eliminate duplicates Z: 10 5.327 1.715 0.328 0.311 0.667 0.333 N 1.442 10 residues pruned to eliminate duplicates Z: 15 7.742 1.709 0.328 0.399 0.786 0.571 CB 1.290 14 residues pruned to eliminate duplicates Z: 20 21.722 1.892 0.631 0.737 0.947 0.684 CB 1.378 20 residues pruned to eliminate duplicates Z: 51 30.313 2.064 0.479 0.450 0.960 0.500 CB 1.540 51 residues pruned to eliminate duplicates Z: 10 8.075 2.050 0.192 0.384 0.778 0.556 CB 1.602 10 residues pruned to eliminate duplicates Z: 65 34.464 2.073 0.561 0.547 0.891 0.609 CB 1.429 65 residues pruned to eliminate duplicates Z: 11 8.116 1.964 0.256 0.337 0.800 0.500 CB 1.554 11 residues pruned to eliminate duplicates Z: 26 28.324 2.065 0.471 0.692 0.960 0.720 CB 1.629 26 residues pruned to eliminate duplicates Z: 70 44.768 2.106 0.654 0.582 0.942 0.522 CB 1.518 70 residues pruned to eliminate duplicates Z: 21 17.303 1.919 0.466 0.624 0.900 0.500 CB 1.359 21 residues pruned to eliminate duplicates Z: 31 24.236 1.957 0.616 0.646 0.833 0.467 CB 1.465 31 residues pruned to eliminate duplicates Z: 28 21.019 2.014 0.527 0.605 0.815 0.556 CB 1.460 28 residues pruned to eliminate duplicates Z: 97 49.518 2.111 0.609 0.588 0.927 0.552 CB 1.475 97 residues pruned to eliminate duplicates Z: 30 24.024 2.002 0.532 0.566 0.897 0.517 CB 1.523 30 residues pruned to eliminate duplicates Z: 25 20.711 1.985 0.535 0.585 0.875 0.625 CB 1.461 25 residues pruned to eliminate duplicates Z: 13 18.109 1.919 0.546 0.727 0.917 0.417 CB 1.568 13 residues pruned to eliminate duplicates Z: 91 58.414 2.161 0.705 0.657 0.933 0.622 CB 1.547 99 residues pruned to eliminate duplicates Z: 15 16.289 1.963 0.473 0.765 0.857 0.357 CB 1.389 15 residues pruned to eliminate duplicates Z: 29 21.578 2.035 0.419 0.579 0.857 0.607 CB 1.527 29 residues pruned to eliminate duplicates Z: 68 35.104 2.060 0.631 0.557 0.866 0.552 CB 1.395 68 residues pruned to eliminate duplicates Z: 11 8.686 1.811 0.428 0.475 0.800 0.600 CA 1.361 11 residues pruned to eliminate duplicates Z: 35 32.406 2.043 0.703 0.657 0.941 0.588 CB 1.466 35 residues pruned to eliminate duplicates Z: 68 39.138 2.080 0.721 0.587 0.851 0.552 CB 1.444 68 residues pruned to eliminate duplicates Z: 11 11.746 1.985 0.528 0.485 0.800 0.600 CA 1.555 11 residues pruned to eliminate duplicates Z: 42 37.970 2.111 0.790 0.559 0.927 0.610 CB 1.598 42 residues pruned to eliminate duplicates Z: 18 23.459 2.013 0.751 0.615 0.882 0.412 CA 1.641 18 residues pruned to eliminate duplicates Z: 36 26.793 2.018 0.710 0.593 0.857 0.486 CB 1.400 36 residues pruned to eliminate duplicates Z: 53 43.653 2.178 0.661 0.623 0.962 0.654 CB 1.550 53 residues pruned to eliminate duplicates Z: 44 36.675 2.136 0.736 0.577 0.884 0.558 CB 1.584 44 residues pruned to eliminate duplicates Z: 63 35.263 2.063 0.697 0.550 0.839 0.597 CB 1.453 63 residues pruned to eliminate duplicates Z: 96 52.166 2.130 0.717 0.565 0.926 0.505 CB 1.484 88 residues pruned to eliminate duplicates Z: 13 18.191 2.022 0.582 0.871 0.917 0.583 CB 1.306 13 residues pruned to eliminate duplicates Z: 78 36.791 2.092 0.599 0.521 0.831 0.455 CB 1.476 78 residues pruned to eliminate duplicates Z: 58 34.249 2.058 0.691 0.479 0.860 0.474 CB 1.550 58 residues pruned to eliminate duplicates Z: 35 32.719 1.980 0.825 0.511 0.912 0.618 CB 1.685 35 residues pruned to eliminate duplicates Z: 98 50.414 2.130 0.646 0.599 0.887 0.588 CB 1.498 98 residues pruned to eliminate duplicates Z: 95 51.232 2.147 0.723 0.580 0.904 0.574 CB 1.463 95 residues pruned to eliminate duplicates Z: 55 38.975 2.126 0.720 0.575 0.852 0.593 CB 1.584 55 residues pruned to eliminate duplicates Z: 58 39.475 2.139 0.690 0.572 0.895 0.632 CB 1.508 58 residues pruned to eliminate duplicates Z: 57 41.702 2.184 0.778 0.601 0.893 0.536 CB 1.460 57 residues pruned to eliminate duplicates Z: 70 36.411 2.105 0.704 0.503 0.783 0.580 CB 1.558 70 residues pruned to eliminate duplicates Z: 81 39.739 2.074 0.713 0.581 0.850 0.575 CB 1.361 81 residues pruned to eliminate duplicates Z: 53 41.581 2.189 0.743 0.610 0.904 0.577 CB 1.507 53 residues pruned to eliminate duplicates Z: 104 42.769 2.061 0.663 0.506 0.864 0.553 CB 1.414 104 residues pruned to eliminate duplicates Z: 48 51.177 2.241 0.875 0.697 0.936 0.596 CB 1.586 59 residues pruned to eliminate duplicates Z: 7 20.163 2.318 0.985 0.563 1.000 1.000 CB 1.682 7 residues pruned to eliminate duplicates Z: 51 48.267 2.229 0.797 0.694 0.900 0.660 CB 1.587 48 residues pruned to eliminate duplicates Z: 10 12.700 1.869 0.821 0.550 0.778 0.667 CB 1.523 10 residues pruned to eliminate duplicates Z: 95 48.462 2.125 0.701 0.584 0.894 0.553 CB 1.428 95 residues pruned to eliminate duplicates Z: 71 48.039 2.202 0.669 0.603 0.914 0.571 CB 1.550 71 residues pruned to eliminate duplicates Z: 20 30.692 2.227 0.775 0.700 0.947 0.789 CB 1.567 20 residues pruned to eliminate duplicates Z: 53 43.659 2.182 0.693 0.598 0.962 0.692 CB 1.553 53 residues pruned to eliminate duplicates Z: 29 31.231 2.205 0.603 0.628 0.964 0.643 CB 1.535 29 residues pruned to eliminate duplicates Z: 87 48.713 2.131 0.725 0.594 0.872 0.581 CB 1.499 87 residues pruned to eliminate duplicates Z: 51 50.216 2.222 0.879 0.671 0.940 0.760 CB 1.546 51 residues pruned to eliminate duplicates Z: 34 31.643 2.183 0.594 0.592 0.970 0.636 CB 1.494 34 residues pruned to eliminate duplicates Z: 53 40.586 2.159 0.746 0.605 0.904 0.673 CB 1.495 53 residues pruned to eliminate duplicates Z: 85 52.336 2.147 0.650 0.608 0.905 0.607 CB 1.607 85 residues pruned to eliminate duplicates Z: 59 46.294 2.149 0.726 0.587 0.948 0.655 CB 1.591 59 residues pruned to eliminate duplicates Z: 70 40.600 2.118 0.687 0.605 0.870 0.594 CB 1.424 70 residues pruned to eliminate duplicates Z: 28 38.665 2.254 0.708 0.657 0.963 0.741 CB 1.736 28 residues pruned to eliminate duplicates Z: 38 33.984 2.129 0.692 0.565 0.946 0.649 CB 1.539 38 residues pruned to eliminate duplicates Z: 100 52.051 2.116 0.671 0.598 0.919 0.505 CB 1.466 100 residues pruned to eliminate duplicates Z: 56 44.678 2.161 0.823 0.626 0.909 0.564 CB 1.494 55 residues pruned to eliminate duplicates Z: 7 2.164 1.559 0.162 0.119 0.667 0.167 CB 1.182 7 residues pruned to eliminate duplicates Z: 57 47.035 2.219 0.691 0.616 0.929 0.625 CB 1.616 51 residues pruned to eliminate duplicates Z: 20 39.888 2.108 0.938 0.826 1.000 0.947 CA 1.689 20 residues pruned to eliminate duplicates Z: 95 43.720 2.137 0.637 0.540 0.883 0.596 CB 1.404 95 residues pruned to eliminate duplicates Z: 28 30.805 2.239 0.666 0.578 0.963 0.667 CB 1.531 28 residues pruned to eliminate duplicates Z: 34 31.669 2.144 0.729 0.553 0.939 0.667 CB 1.503 34 residues pruned to eliminate duplicates Z: 77 49.956 2.168 0.738 0.623 0.908 0.618 CB 1.492 77 residues pruned to eliminate duplicates Z: 17 38.754 2.347 1.039 0.793 0.938 0.812 CB 1.671 17 residues pruned to eliminate duplicates Z: 81 49.733 2.183 0.690 0.597 0.900 0.650 CB 1.526 81 residues pruned to eliminate duplicates Z: 94 50.830 2.139 0.769 0.537 0.871 0.634 CB 1.543 94 residues pruned to eliminate duplicates Z: 87 55.331 2.184 0.755 0.636 0.907 0.605 CB 1.511 87 residues pruned to eliminate duplicates Z: 106 45.821 2.060 0.615 0.530 0.914 0.524 CB 1.428 106 residues pruned to eliminate duplicates Z: 24 36.482 2.255 0.905 0.675 0.913 0.565 CB 1.651 24 residues pruned to eliminate duplicates Z: 26 33.652 2.223 0.929 0.616 0.920 0.600 CB 1.529 26 residues pruned to eliminate duplicates Z: 24 32.809 2.242 0.842 0.663 0.913 0.609 CB 1.560 24 residues pruned to eliminate duplicates Z: 26 28.637 2.221 0.816 0.589 0.880 0.560 CB 1.483 26 residues pruned to eliminate duplicates Z: 62 41.452 2.165 0.666 0.586 0.902 0.705 CB 1.503 62 residues pruned to eliminate duplicates Z: 29 29.649 2.255 0.710 0.589 0.893 0.536 CB 1.494 29 residues pruned to eliminate duplicates Z: 54 44.186 2.153 0.808 0.626 0.943 0.585 CB 1.468 53 residues pruned to eliminate duplicates Z: 7 4.846 1.639 0.706 0.296 0.833 0.500 N 1.066 7 residues pruned to eliminate duplicates Z: 34 32.761 2.168 0.735 0.619 0.939 0.667 CB 1.443 34 residues pruned to eliminate duplicates 6 1.969 1.335 -0.014 0.382 0.800 0.400 CB 0.948 ? 311 residues left after pruning, divided into chains as follows: A: 69 B: 77 C: 55 D: 110 CC for partial structure against native data = 36.86 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.664, Connect. = 0.761 for dens.mod. cycle 1 = 0.300, Contrast = 0.761, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.890, Connect. = 0.806 for dens.mod. cycle 3 = 0.300, Contrast = 0.904, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.916, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.917, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.920, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.918, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.918, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.915, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1406 peaks > 0.5 sigma used to seed fragment search Space for about 649 unique residues taking solvent into account 347 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 39.660 2.202 0.807 0.926 1.000 0.938 CA 1.747 B: 18 32.318 2.056 0.641 0.931 1.000 0.824 CA 1.623 18 residues pruned to eliminate duplicates C: 46 32.223 2.058 0.684 0.536 0.867 0.578 CB 1.544 D: 19 39.284 2.059 0.884 0.909 1.000 0.889 CA 1.694 17 residues pruned to eliminate duplicates E: 22 33.247 2.241 0.715 0.718 0.952 0.762 CB 1.628 9 residues pruned to eliminate duplicates F: 16 43.143 2.311 1.082 0.904 0.933 0.933 CA 1.767 17 residues pruned to eliminate duplicates G: 17 34.537 2.149 0.730 0.937 1.000 0.938 CA 1.616 17 residues pruned to eliminate duplicates H: 69 40.777 2.113 0.612 0.603 0.868 0.544 CB 1.517 69 residues pruned to eliminate duplicates I: 18 41.698 2.114 0.946 0.928 1.000 0.882 CA 1.722 17 residues pruned to eliminate duplicates J: 18 37.611 2.084 0.865 0.906 1.000 0.941 CA 1.670 18 residues pruned to eliminate duplicates K: 18 31.238 2.117 0.782 0.869 0.941 0.765 CA 1.559 18 residues pruned to eliminate duplicates L: 12 17.465 1.922 0.813 0.677 0.909 0.545 CB 1.412 M: 20 22.395 1.965 0.672 0.709 0.895 0.684 CB 1.445 19 residues pruned to eliminate duplicates N: 18 39.600 2.102 1.007 0.885 1.000 0.765 CA 1.644 18 residues pruned to eliminate duplicates O: 102 48.649 2.116 0.702 0.567 0.851 0.525 CB 1.480 93 residues pruned to eliminate duplicates P: 12 17.992 2.158 0.407 0.728 0.909 0.727 CB 1.600 Q: 12 18.839 2.275 0.377 0.675 0.909 0.636 CB 1.698 12 residues pruned to eliminate duplicates R: 10 24.953 2.144 1.022 0.735 0.889 0.778 CB 1.748 10 residues pruned to eliminate duplicates S: 10 22.883 2.109 0.855 0.875 1.000 0.778 CB 1.417 10 residues pruned to eliminate duplicates T: 20 39.625 1.954 1.171 0.893 1.000 0.789 N 1.538 20 residues pruned to eliminate duplicates U: 14 15.069 1.875 0.591 0.798 0.846 0.615 CB 1.276 14 residues pruned to eliminate duplicates V: 14 22.917 2.028 0.581 0.857 0.923 0.615 CB 1.583 14 residues pruned to eliminate duplicates W: 18 19.824 2.054 0.619 0.747 0.824 0.471 CB 1.408 12 residues pruned to eliminate duplicates X: 12 17.895 2.011 0.730 0.651 0.818 0.636 CB 1.648 12 residues pruned to eliminate duplicates Y: 14 24.094 2.143 0.832 0.806 0.846 0.769 CB 1.540 14 residues pruned to eliminate duplicates Z: 10 4.375 1.752 0.280 0.339 0.667 0.556 CB 1.163 Z: 11 24.024 2.237 0.665 0.903 0.900 0.800 CB 1.615 11 residues pruned to eliminate duplicates Z: 12 28.707 2.127 0.650 0.892 1.000 0.818 CB 1.771 12 residues pruned to eliminate duplicates Z: 11 21.546 2.040 0.946 0.798 0.900 0.800 CB 1.470 11 residues pruned to eliminate duplicates Z: 29 30.355 2.218 0.629 0.623 0.929 0.607 CB 1.522 29 residues pruned to eliminate duplicates Z: 18 41.665 2.109 1.012 0.933 1.000 0.706 CA 1.662 18 residues pruned to eliminate duplicates Z: 15 20.354 2.069 0.606 0.797 0.857 0.429 CB 1.473 15 residues pruned to eliminate duplicates Z: 9 18.978 1.872 0.874 0.725 1.000 0.750 CA 1.562 9 residues pruned to eliminate duplicates Z: 12 20.120 1.986 0.969 0.614 0.818 0.182 CB 1.702 12 residues pruned to eliminate duplicates Z: 6 5.584 1.598 0.684 0.619 0.800 0.600 CA 1.036 Z: 7 16.660 1.995 0.912 0.559 1.000 0.667 CA 1.683 7 residues pruned to eliminate duplicates Z: 7 9.178 1.624 1.272 0.696 0.667 0.333 CA 1.274 7 residues pruned to eliminate duplicates Z: 17 42.750 2.222 1.119 0.902 0.938 0.875 CA 1.727 17 residues pruned to eliminate duplicates Z: 29 22.125 2.004 0.473 0.593 0.857 0.500 CB 1.512 29 residues pruned to eliminate duplicates Z: 23 14.967 1.865 0.377 0.557 0.864 0.500 CB 1.361 Z: 16 12.024 1.849 0.826 0.327 0.867 0.400 CB 1.282 Z: 18 38.943 2.120 0.937 0.929 0.941 0.882 CA 1.711 18 residues pruned to eliminate duplicates Z: 13 11.126 1.916 0.637 0.369 0.833 0.417 CB 1.414 13 residues pruned to eliminate duplicates Z: 45 28.138 2.022 0.727 0.506 0.864 0.591 CB 1.399 35 residues pruned to eliminate duplicates Z: 12 20.061 1.921 0.864 0.746 0.909 0.636 CA 1.491 12 residues pruned to eliminate duplicates Z: 6 8.063 1.643 0.869 0.759 0.800 0.600 CB 1.166 Z: 14 23.608 1.937 0.675 0.868 0.923 0.846 CB 1.598 14 residues pruned to eliminate duplicates Z: 7 15.656 1.942 0.730 0.669 1.000 0.833 N 1.628 7 residues pruned to eliminate duplicates Z: 8 8.608 2.104 0.175 0.855 0.714 0.571 CB 1.359 Z: 30 21.526 2.013 0.463 0.604 0.828 0.379 CB 1.485 28 residues pruned to eliminate duplicates Z: 19 40.999 2.046 1.052 0.917 1.000 0.778 CA 1.624 19 residues pruned to eliminate duplicates Z: 14 19.919 1.819 0.752 0.824 0.846 0.538 N 1.548 14 residues pruned to eliminate duplicates Z: 12 18.431 1.853 0.991 0.657 0.818 0.636 CB 1.590 11 residues pruned to eliminate duplicates Z: 14 18.049 1.772 0.826 0.908 1.000 0.923 CB 1.099 Z: 7 6.307 1.901 0.039 0.512 0.833 0.500 O 1.546 Z: 6 6.582 1.948 0.570 0.772 0.800 0.800 CB 0.946 Z: 6 11.378 1.976 0.534 0.735 1.000 0.600 CB 1.360 6 residues pruned to eliminate duplicates Z: 15 23.718 1.954 0.534 0.851 0.929 0.786 CB 1.686 15 residues pruned to eliminate duplicates Z: 14 23.940 2.016 0.858 0.848 0.923 0.615 CB 1.425 14 residues pruned to eliminate duplicates Z: 13 20.500 1.932 0.806 0.731 0.917 0.500 CB 1.502 13 residues pruned to eliminate duplicates Z: 49 44.421 2.193 0.766 0.639 0.896 0.562 CB 1.622 49 residues pruned to eliminate duplicates Z: 14 9.121 1.781 0.734 0.507 0.923 0.615 CB 0.881 Z: 9 2.935 1.756 -0.002 0.450 0.625 0.625 CB 0.998 Z: 6 4.665 1.834 0.638 0.427 0.800 0.400 CB 0.937 Z: 11 14.887 2.031 0.677 0.905 0.900 0.900 CB 1.093 11 residues pruned to eliminate duplicates Z: 15 25.118 1.938 0.821 0.818 0.929 0.786 CB 1.553 15 residues pruned to eliminate duplicates Z: 12 19.000 2.072 0.234 0.886 1.000 0.909 CA 1.615 12 residues pruned to eliminate duplicates Z: 8 5.531 1.803 0.025 0.347 0.857 0.571 N 1.557 Z: 30 15.163 1.909 0.517 0.398 0.897 0.448 CB 1.207 27 residues pruned to eliminate duplicates Z: 14 24.346 2.209 0.633 0.866 0.923 0.692 N 1.485 15 residues pruned to eliminate duplicates Z: 9 7.552 1.596 0.774 0.449 0.875 0.500 CB 1.135 Z: 11 21.167 1.842 1.176 0.745 0.900 0.400 CB 1.490 11 residues pruned to eliminate duplicates Z: 27 26.206 2.052 0.487 0.650 0.923 0.577 CB 1.586 29 residues pruned to eliminate duplicates Z: 10 12.856 1.908 0.697 0.853 0.889 0.556 CB 1.100 8 residues pruned to eliminate duplicates Z: 8 9.177 2.063 0.075 0.849 0.857 0.857 CB 1.353 8 residues pruned to eliminate duplicates Z: 12 7.027 1.863 0.484 0.409 0.818 0.545 CB 1.030 Z: 7 9.129 2.001 0.236 0.834 1.000 1.000 CB 1.130 7 residues pruned to eliminate duplicates Z: 52 30.963 2.053 0.537 0.560 0.902 0.667 CB 1.437 52 residues pruned to eliminate duplicates Z: 6 12.412 1.944 0.408 0.820 1.000 0.800 CA 1.536 6 residues pruned to eliminate duplicates Z: 7 3.947 1.726 0.374 0.301 0.667 0.333 O 1.272 7 residues pruned to eliminate duplicates Z: 11 23.880 2.028 0.967 0.868 1.000 0.800 CB 1.384 11 residues pruned to eliminate duplicates Z: 13 12.575 1.951 0.481 0.418 1.000 0.417 CB 1.369 Z: 9 13.533 2.030 0.906 0.841 1.000 0.625 CB 0.922 9 residues pruned to eliminate duplicates Z: 32 21.560 1.987 0.439 0.610 0.871 0.516 CB 1.402 32 residues pruned to eliminate duplicates Z: 11 22.920 2.070 0.841 0.855 1.000 0.800 CB 1.403 11 residues pruned to eliminate duplicates Z: 95 51.175 2.121 0.749 0.583 0.883 0.553 CB 1.488 95 residues pruned to eliminate duplicates Z: 16 10.781 1.921 0.332 0.431 0.933 0.533 CB 1.252 16 residues pruned to eliminate duplicates Z: 9 6.749 1.810 0.559 0.285 1.000 0.500 CB 1.078 Z: 15 14.602 1.730 0.666 0.848 0.857 0.714 CB 1.172 12 residues pruned to eliminate duplicates Z: 12 24.023 1.976 0.894 0.867 1.000 0.273 CB 1.415 12 residues pruned to eliminate duplicates Z: 42 25.924 1.992 0.372 0.542 0.927 0.659 CB 1.535 38 residues pruned to eliminate duplicates Z: 10 16.825 2.057 0.570 0.872 0.889 0.889 CB 1.424 10 residues pruned to eliminate duplicates Z: 9 11.536 1.802 0.746 0.873 0.875 0.750 CB 1.080 8 residues pruned to eliminate duplicates Z: 6 7.883 1.823 0.714 0.542 1.000 0.600 CB 1.083 Z: 9 11.717 1.985 0.457 0.488 1.000 0.375 CB 1.449 11 residues pruned to eliminate duplicates Z: 9 13.513 1.906 0.540 0.629 0.875 0.500 CB 1.647 9 residues pruned to eliminate duplicates Z: 59 42.743 2.199 0.648 0.598 0.931 0.741 CB 1.515 59 residues pruned to eliminate duplicates Z: 10 5.695 1.725 0.343 0.411 0.778 0.333 CB 1.157 10 residues pruned to eliminate duplicates Z: 9 11.168 1.624 0.625 0.739 1.000 0.750 O 1.208 7 residues pruned to eliminate duplicates Z: 10 21.928 2.112 1.046 0.883 1.000 0.667 CB 1.224 10 residues pruned to eliminate duplicates Z: 14 15.933 1.717 0.807 0.897 1.000 0.769 CB 1.020 14 residues pruned to eliminate duplicates Z: 15 23.868 1.919 0.550 0.852 0.929 0.786 N 1.708 15 residues pruned to eliminate duplicates Z: 6 2.207 1.722 0.301 0.295 0.600 0.400 N 0.923 Z: 17 19.821 2.072 0.551 0.817 0.750 0.625 CB 1.560 17 residues pruned to eliminate duplicates Z: 8 9.855 1.780 0.267 0.827 0.857 0.571 O 1.453 8 residues pruned to eliminate duplicates Z: 9 4.266 1.905 0.336 0.664 0.875 0.625 CB 0.582 Z: 32 37.170 2.197 0.749 0.635 0.968 0.839 CB 1.582 32 residues pruned to eliminate duplicates Z: 13 8.055 1.723 0.249 0.363 0.917 0.500 CB 1.366 Z: 15 20.678 1.905 0.510 0.801 0.929 0.714 O 1.590 15 residues pruned to eliminate duplicates Z: 13 13.988 1.721 0.443 0.868 0.917 0.667 CB 1.297 10 residues pruned to eliminate duplicates Z: 10 9.309 1.600 0.784 0.556 0.778 0.333 N 1.324 Z: 14 26.530 2.151 0.570 0.917 0.923 0.923 CA 1.665 14 residues pruned to eliminate duplicates Z: 6 8.432 1.684 1.175 0.816 0.800 0.400 CB 0.978 Z: 20 7.465 1.626 0.279 0.352 0.842 0.421 CB 1.147 13 residues pruned to eliminate duplicates Z: 16 20.918 1.930 0.335 0.866 0.933 0.867 CB 1.645 16 residues pruned to eliminate duplicates Z: 16 20.066 1.755 0.615 0.914 1.000 0.867 CB 1.293 17 residues pruned to eliminate duplicates Z: 12 23.985 2.124 0.747 0.925 1.000 0.636 CB 1.368 12 residues pruned to eliminate duplicates Z: 13 22.347 1.773 1.090 0.759 1.000 0.750 CB 1.383 13 residues pruned to eliminate duplicates Z: 8 3.708 1.639 0.399 0.283 0.714 0.286 CA 1.093 8 residues pruned to eliminate duplicates Z: 12 18.656 2.000 0.527 0.816 0.909 0.818 O 1.539 12 residues pruned to eliminate duplicates Z: 11 17.292 2.010 0.421 0.853 0.900 0.800 CB 1.573 11 residues pruned to eliminate duplicates Z: 22 17.369 1.979 0.824 0.390 0.857 0.524 CB 1.376 26 residues pruned to eliminate duplicates Z: 6 4.267 1.623 0.700 0.736 1.000 0.600 CB 0.560 Z: 12 27.054 2.081 0.963 0.893 0.909 0.364 CB 1.576 12 residues pruned to eliminate duplicates Z: 31 21.075 2.003 0.727 0.497 0.867 0.533 CB 1.287 23 residues pruned to eliminate duplicates Z: 10 5.646 1.718 0.414 0.396 0.778 0.778 CB 1.112 10 residues pruned to eliminate duplicates Z: 7 7.827 1.976 0.698 0.725 0.833 0.667 CB 0.933 7 residues pruned to eliminate duplicates Z: 11 6.557 1.783 0.637 0.475 0.800 0.500 CB 0.911 Z: 12 15.062 1.921 0.667 0.611 0.909 0.636 CB 1.404 14 residues pruned to eliminate duplicates Z: 11 11.131 2.029 0.521 0.707 0.800 0.700 CB 1.181 11 residues pruned to eliminate duplicates Z: 12 15.879 1.842 0.542 0.920 1.000 1.000 CB 1.187 12 residues pruned to eliminate duplicates Z: 16 6.703 1.795 0.386 0.321 0.867 0.600 CB 0.978 16 residues pruned to eliminate duplicates Z: 14 14.230 1.812 0.484 0.509 1.000 0.769 N 1.456 13 residues pruned to eliminate duplicates Z: 17 10.155 1.405 0.749 0.792 0.875 0.750 CB 0.914 Z: 14 11.836 1.857 0.734 0.373 0.846 0.462 CB 1.380 14 residues pruned to eliminate duplicates Z: 14 13.542 1.983 0.660 0.360 0.923 0.462 CB 1.437 14 residues pruned to eliminate duplicates Z: 14 3.627 1.779 0.289 0.199 0.538 0.385 CB 1.165 14 residues pruned to eliminate duplicates Z: 15 11.215 1.755 0.618 0.685 0.857 0.643 CB 1.039 15 residues pruned to eliminate duplicates Z: 15 24.011 1.998 0.621 0.877 0.929 0.357 CB 1.549 15 residues pruned to eliminate duplicates Z: 21 8.643 1.631 0.358 0.399 0.900 0.400 CB 1.078 21 residues pruned to eliminate duplicates Z: 8 4.137 1.576 0.667 0.214 0.714 0.286 N 1.168 Z: 12 12.884 1.714 0.950 0.885 1.000 0.818 CB 0.839 12 residues pruned to eliminate duplicates Z: 12 17.850 1.754 0.655 0.882 0.909 0.636 CA 1.475 12 residues pruned to eliminate duplicates Z: 25 15.601 1.921 0.821 0.449 0.833 0.500 CB 1.152 25 residues pruned to eliminate duplicates Z: 6 7.627 1.817 0.560 0.416 1.000 0.400 CB 1.314 Z: 15 16.550 1.870 0.331 0.816 0.929 0.571 CB 1.454 15 residues pruned to eliminate duplicates Z: 9 2.365 1.581 0.401 0.239 0.625 0.500 CB 0.818 Z: 11 6.496 1.678 0.432 0.439 0.700 0.400 CB 1.301 11 residues pruned to eliminate duplicates Z: 45 20.121 1.970 0.615 0.419 0.841 0.614 CB 1.233 45 residues pruned to eliminate duplicates Z: 13 11.779 1.888 0.529 0.561 0.917 0.667 CB 1.211 13 residues pruned to eliminate duplicates Z: 7 2.259 1.521 0.112 0.285 0.667 0.333 CB 1.042 Z: 11 9.278 1.523 0.333 0.840 0.900 0.600 CB 1.198 Z: 12 10.573 1.865 0.831 0.750 0.545 0.273 CB 1.369 12 residues pruned to eliminate duplicates Z: 7 9.461 1.926 0.213 0.596 1.000 0.667 CB 1.508 7 residues pruned to eliminate duplicates Z: 21 12.536 1.758 0.664 0.531 0.750 0.500 CB 1.239 43 residues pruned to eliminate duplicates Z: 6 4.194 1.469 0.311 0.532 0.800 0.400 N 1.180 Z: 7 7.115 1.823 0.145 0.521 0.833 0.667 O 1.634 7 residues pruned to eliminate duplicates Z: 13 12.104 1.919 0.457 0.601 0.917 0.583 CB 1.239 12 residues pruned to eliminate duplicates Z: 12 25.501 1.958 0.842 0.895 1.000 1.000 CA 1.528 12 residues pruned to eliminate duplicates Z: 6 3.486 1.593 0.448 0.332 1.000 0.600 CB 0.813 Z: 27 23.064 1.944 0.601 0.599 0.846 0.654 CB 1.563 29 residues pruned to eliminate duplicates Z: 14 10.253 1.693 0.569 0.845 0.923 0.769 CB 0.863 14 residues pruned to eliminate duplicates Z: 33 18.499 1.962 0.624 0.413 0.875 0.344 CB 1.285 33 residues pruned to eliminate duplicates Z: 7 3.107 1.338 0.639 0.346 0.667 0.500 O 1.026 Z: 26 12.973 1.869 0.436 0.305 0.880 0.400 CB 1.365 32 residues pruned to eliminate duplicates Z: 16 9.221 1.845 0.400 0.340 0.867 0.533 CB 1.266 16 residues pruned to eliminate duplicates Z: 6 11.788 1.707 1.145 0.814 0.800 0.800 CA 1.370 Z: 14 7.951 1.776 0.512 0.522 0.769 0.462 CB 1.045 14 residues pruned to eliminate duplicates Z: 6 4.260 1.746 0.407 0.419 0.800 0.400 CB 1.055 Z: 11 12.662 1.783 0.946 0.924 0.900 0.600 CB 0.900 11 residues pruned to eliminate duplicates Z: 35 21.993 1.900 0.512 0.577 0.853 0.500 CB 1.430 35 residues pruned to eliminate duplicates Z: 13 5.417 1.769 0.193 0.250 0.750 0.417 CB 1.316 13 residues pruned to eliminate duplicates Z: 7 12.270 2.015 0.675 0.632 1.000 0.833 CB 1.311 Z: 19 9.246 1.763 0.428 0.322 0.833 0.556 CB 1.263 18 residues pruned to eliminate duplicates Z: 7 8.478 1.859 0.785 0.707 1.000 1.000 CB 0.864 17 residues pruned to eliminate duplicates Z: 11 5.498 1.710 0.319 0.376 0.800 0.400 CB 1.100 Z: 10 10.542 2.028 0.337 0.692 0.778 0.778 CB 1.397 10 residues pruned to eliminate duplicates Z: 10 2.237 1.453 0.565 0.199 0.667 0.444 CB 0.704 Z: 9 5.500 1.677 0.547 0.215 0.875 0.250 CB 1.199 Z: 35 11.972 1.729 0.420 0.310 0.765 0.382 CB 1.349 45 residues pruned to eliminate duplicates Z: 16 16.596 1.936 0.576 0.821 0.867 0.600 CB 1.227 16 residues pruned to eliminate duplicates Z: 16 22.292 1.894 0.648 0.827 0.933 0.733 O 1.488 16 residues pruned to eliminate duplicates Z: 8 7.230 1.786 0.973 0.351 0.857 0.429 CB 1.063 6 residues pruned to eliminate duplicates Z: 30 16.880 1.941 0.694 0.374 0.897 0.345 CB 1.216 30 residues pruned to eliminate duplicates Z: 6 2.473 1.582 0.115 0.411 0.800 0.400 CB 0.860 6 residues pruned to eliminate duplicates Z: 21 6.553 1.757 0.523 0.233 0.750 0.500 CB 0.995 23 residues pruned to eliminate duplicates Z: 21 8.896 1.816 0.539 0.290 0.700 0.300 CB 1.287 21 residues pruned to eliminate duplicates Z: 6 2.885 1.900 0.549 0.563 0.800 0.200 CB 0.515 6 1.949 1.217 0.499 0.294 0.800 0.600 N 0.752 ? Z: 7 3.544 1.457 0.498 0.340 0.833 0.333 N 0.947 Z: 6 8.754 1.896 0.864 0.862 0.600 0.400 CB 1.356 6 residues pruned to eliminate duplicates Z: 19 6.891 1.685 0.417 0.648 0.889 0.667 CB 0.667 Z: 10 13.353 1.942 0.581 0.641 0.889 0.778 N 1.430 10 residues pruned to eliminate duplicates Z: 9 8.440 1.881 0.289 0.545 0.875 0.875 CB 1.345 9 residues pruned to eliminate duplicates Z: 7 3.230 1.681 0.421 0.800 0.833 0.833 CB 0.510 Z: 6 2.720 1.463 0.382 0.460 0.600 0.400 CB 1.045 Z: 7 2.007 1.325 0.111 0.243 1.000 0.833 CB 0.749 Z: 33 14.393 1.881 0.463 0.378 0.812 0.500 CB 1.295 33 residues pruned to eliminate duplicates Z: 6 6.171 1.720 0.700 0.607 1.000 0.800 CB 0.853 7 1.922 1.423 0.488 0.241 0.667 0.333 CB 0.750 ? Z: 55 41.201 2.197 0.694 0.663 0.907 0.611 CB 1.428 55 residues pruned to eliminate duplicates Z: 9 5.581 1.732 0.267 0.363 0.750 0.625 CB 1.389 9 residues pruned to eliminate duplicates Z: 15 4.641 1.661 0.254 0.249 0.857 0.429 CB 0.927 Z: 7 6.249 1.668 0.674 0.462 0.833 0.500 O 1.140 Z: 6 2.170 1.633 0.243 0.324 0.600 0.400 CB 0.967 Z: 8 3.454 1.620 0.583 0.787 0.857 0.571 CB 0.462 Z: 13 14.831 1.827 0.855 0.773 0.833 0.417 CB 1.190 13 residues pruned to eliminate duplicates Z: 14 12.031 2.034 0.288 0.590 0.769 0.692 CB 1.519 14 residues pruned to eliminate duplicates Z: 17 45.672 2.174 1.095 0.934 1.000 0.875 CA 1.749 17 residues pruned to eliminate duplicates Z: 7 8.603 1.968 0.325 0.623 0.833 0.833 CB 1.439 Z: 6 5.976 1.657 0.993 0.760 1.000 1.000 CB 0.642 Z: 7 3.461 1.650 0.277 0.183 0.667 0.333 O 1.472 Z: 12 8.099 1.713 0.454 0.461 0.727 0.545 CB 1.403 Z: 6 3.461 1.528 0.266 0.766 0.800 0.600 N 0.790 Using tripeptides from previous cycle as seeds Z: 7 3.937 1.544 0.294 0.452 0.667 0.333 CB 1.268 7 residues pruned to eliminate duplicates Z: 46 20.119 1.949 0.622 0.371 0.822 0.489 CB 1.325 51 residues pruned to eliminate duplicates Z: 7 5.533 1.656 1.137 0.235 0.833 0.167 CB 1.042 9 residues pruned to eliminate duplicates Z: 7 3.512 1.708 0.432 0.340 0.667 0.500 CB 1.046 Z: 7 2.933 1.417 0.714 0.211 0.833 0.500 CA 0.831 14 residues pruned to eliminate duplicates Z: 38 16.360 1.968 0.578 0.343 0.811 0.486 CB 1.267 38 residues pruned to eliminate duplicates Z: 14 11.290 1.959 0.734 0.365 0.846 0.538 CB 1.259 14 residues pruned to eliminate duplicates Z: 29 21.083 1.948 0.751 0.425 0.964 0.464 CB 1.309 29 residues pruned to eliminate duplicates Z: 15 13.654 1.913 0.766 0.412 0.857 0.500 CB 1.382 15 residues pruned to eliminate duplicates Z: 13 11.659 1.965 0.411 0.403 0.917 0.583 CB 1.467 13 residues pruned to eliminate duplicates Z: 42 15.335 1.887 0.668 0.298 0.780 0.439 CB 1.221 42 residues pruned to eliminate duplicates Z: 28 17.278 1.996 0.656 0.392 0.926 0.407 CB 1.217 28 residues pruned to eliminate duplicates Z: 26 20.990 2.015 0.829 0.427 0.920 0.480 CB 1.335 27 residues pruned to eliminate duplicates Z: 9 12.389 1.626 1.161 0.455 1.000 0.625 CA 1.306 9 residues pruned to eliminate duplicates Z: 29 19.445 1.988 0.640 0.394 0.964 0.429 CB 1.307 29 residues pruned to eliminate duplicates Z: 32 17.603 2.019 0.518 0.413 0.839 0.516 CB 1.348 32 residues pruned to eliminate duplicates Z: 30 19.530 2.010 0.805 0.387 0.862 0.448 CB 1.307 29 residues pruned to eliminate duplicates Z: 8 10.905 1.707 1.200 0.580 0.857 0.286 CA 1.185 8 residues pruned to eliminate duplicates Z: 33 16.783 1.983 0.744 0.430 0.781 0.469 CB 1.181 33 residues pruned to eliminate duplicates Z: 29 16.763 1.956 0.711 0.381 0.857 0.500 CB 1.254 29 residues pruned to eliminate duplicates Z: 28 16.193 1.986 0.750 0.397 0.741 0.481 CB 1.349 28 residues pruned to eliminate duplicates Z: 33 16.729 1.934 0.658 0.402 0.781 0.531 CB 1.309 33 residues pruned to eliminate duplicates Z: 24 12.788 1.887 0.756 0.366 0.739 0.478 CB 1.258 24 residues pruned to eliminate duplicates Z: 44 22.788 1.969 0.691 0.434 0.814 0.442 CB 1.372 44 residues pruned to eliminate duplicates Z: 39 16.012 1.877 0.664 0.370 0.816 0.474 CB 1.172 38 residues pruned to eliminate duplicates Z: 6 3.299 1.704 0.168 0.411 0.800 0.600 CB 1.018 6 residues pruned to eliminate duplicates Z: 27 12.971 1.904 0.911 0.324 0.769 0.462 CB 1.103 27 residues pruned to eliminate duplicates Z: 31 19.671 2.052 0.815 0.426 0.800 0.467 CB 1.302 31 residues pruned to eliminate duplicates Z: 50 19.025 1.941 0.673 0.371 0.776 0.449 CB 1.239 50 residues pruned to eliminate duplicates Z: 17 14.346 2.035 0.816 0.491 0.688 0.500 CB 1.424 17 residues pruned to eliminate duplicates Z: 44 21.162 2.014 0.691 0.393 0.814 0.442 CB 1.303 44 residues pruned to eliminate duplicates Z: 22 11.422 1.940 0.494 0.451 0.714 0.238 CB 1.265 22 residues pruned to eliminate duplicates Z: 18 14.747 1.977 0.519 0.571 0.765 0.294 CB 1.454 18 residues pruned to eliminate duplicates Z: 33 17.954 1.979 0.712 0.410 0.781 0.312 CB 1.318 33 residues pruned to eliminate duplicates Z: 17 14.686 1.975 0.597 0.619 0.812 0.438 CB 1.281 17 residues pruned to eliminate duplicates Z: 14 18.750 2.083 0.554 0.620 0.923 0.385 CB 1.554 14 residues pruned to eliminate duplicates Z: 33 20.182 2.013 0.773 0.422 0.844 0.438 CB 1.285 33 residues pruned to eliminate duplicates Z: 36 17.657 1.992 0.617 0.440 0.829 0.400 CB 1.190 36 residues pruned to eliminate duplicates Z: 15 12.639 1.964 0.537 0.551 0.786 0.286 CB 1.355 15 residues pruned to eliminate duplicates Z: 18 9.419 1.938 0.816 0.349 0.647 0.353 CB 1.182 18 residues pruned to eliminate duplicates Z: 37 19.568 2.007 0.748 0.434 0.833 0.278 CB 1.194 33 residues pruned to eliminate duplicates Z: 7 3.676 1.552 0.448 0.209 0.833 0.500 CB 1.129 Z: 6 3.621 1.286 0.632 0.325 1.000 0.200 CB 0.935 8 residues pruned to eliminate duplicates Z: 6 3.307 1.544 0.346 0.279 0.800 0.600 O 1.141 15 residues pruned to eliminate duplicates Z: 6 4.988 1.363 0.621 0.577 1.000 0.600 N 0.938 Z: 9 13.142 1.706 0.966 0.478 1.000 0.500 O 1.417 9 residues pruned to eliminate duplicates Z: 14 9.536 1.819 0.631 0.368 0.846 0.385 CB 1.213 14 residues pruned to eliminate duplicates Z: 22 8.971 1.857 0.519 0.268 0.762 0.429 CB 1.186 29 residues pruned to eliminate duplicates Z: 6 4.123 1.435 1.426 0.367 0.600 0.200 O 1.018 6 residues pruned to eliminate duplicates Z: 26 19.711 1.954 0.779 0.450 0.880 0.520 CB 1.356 26 residues pruned to eliminate duplicates Z: 13 12.622 1.962 0.499 0.450 0.917 0.417 CB 1.422 13 residues pruned to eliminate duplicates Z: 14 11.318 1.854 0.537 0.410 0.923 0.538 CB 1.312 14 residues pruned to eliminate duplicates Z: 13 14.015 1.884 0.591 0.470 1.000 0.417 CB 1.392 13 residues pruned to eliminate duplicates Z: 20 7.766 1.636 0.627 0.315 0.789 0.316 CB 1.041 20 residues pruned to eliminate duplicates Z: 7 3.828 1.500 0.431 0.366 0.833 0.167 CB 1.009 Z: 8 3.209 1.474 0.188 0.226 0.857 0.571 CB 1.112 7 residues pruned to eliminate duplicates Z: 16 9.888 1.626 0.539 0.581 0.933 0.533 CB 1.012 24 residues pruned to eliminate duplicates Z: 14 6.020 1.406 0.377 0.284 0.923 0.385 O 1.192 Z: 8 10.572 1.824 0.679 0.624 0.857 0.571 CB 1.354 22 residues pruned to eliminate duplicates Z: 16 10.821 1.750 0.535 0.546 0.867 0.467 CB 1.147 16 residues pruned to eliminate duplicates Z: 46 15.236 1.732 0.469 0.431 0.800 0.511 CB 1.199 33 residues pruned to eliminate duplicates Z: 15 9.453 1.582 0.612 0.793 0.857 0.643 CB 0.894 15 residues pruned to eliminate duplicates Z: 10 6.849 1.811 0.269 0.623 0.889 0.556 CB 0.995 10 residues pruned to eliminate duplicates Z: 24 11.082 1.670 0.406 0.508 0.870 0.478 CB 1.123 23 residues pruned to eliminate duplicates Z: 13 12.824 1.665 0.666 0.831 0.917 0.667 CB 1.094 13 residues pruned to eliminate duplicates Z: 17 10.340 1.648 0.413 0.537 0.812 0.500 CB 1.317 17 residues pruned to eliminate duplicates Z: 11 16.134 1.794 0.886 0.727 1.000 0.700 CB 1.229 11 residues pruned to eliminate duplicates Z: 16 7.673 1.651 0.309 0.419 0.800 0.467 O 1.247 16 residues pruned to eliminate duplicates Z: 36 10.636 1.678 0.310 0.389 0.743 0.400 CB 1.238 36 residues pruned to eliminate duplicates Z: 8 2.890 1.567 0.349 0.253 0.571 0.286 CB 1.201 8 residues pruned to eliminate duplicates Z: 15 8.799 1.525 0.682 0.378 0.929 0.286 CB 1.124 15 residues pruned to eliminate duplicates Z: 19 9.795 1.626 0.594 0.346 0.833 0.500 CB 1.265 19 residues pruned to eliminate duplicates Z: 28 9.267 1.614 0.258 0.290 0.889 0.407 CB 1.251 28 residues pruned to eliminate duplicates Z: 28 12.855 1.702 0.573 0.465 0.741 0.407 CB 1.293 28 residues pruned to eliminate duplicates Z: 15 6.333 1.617 0.354 0.374 0.786 0.500 CB 1.126 15 residues pruned to eliminate duplicates Z: 31 16.734 1.896 0.511 0.531 0.833 0.533 CB 1.241 31 residues pruned to eliminate duplicates Z: 32 8.685 1.702 0.416 0.296 0.710 0.258 CB 1.145 32 residues pruned to eliminate duplicates Z: 16 8.463 1.641 0.361 0.386 0.867 0.333 CB 1.273 16 residues pruned to eliminate duplicates Z: 37 13.010 1.656 0.423 0.390 0.806 0.389 CB 1.284 37 residues pruned to eliminate duplicates Z: 10 4.868 1.643 0.308 0.400 0.667 0.333 O 1.259 10 residues pruned to eliminate duplicates Z: 16 5.559 1.612 0.245 0.322 0.733 0.467 O 1.186 16 residues pruned to eliminate duplicates Z: 36 12.374 1.650 0.374 0.387 0.829 0.400 CB 1.256 36 residues pruned to eliminate duplicates Z: 33 14.718 1.715 0.579 0.469 0.781 0.500 CB 1.268 33 residues pruned to eliminate duplicates Z: 51 23.393 1.904 0.585 0.464 0.900 0.460 CB 1.264 51 residues pruned to eliminate duplicates Z: 17 7.916 1.698 0.300 0.454 0.688 0.250 CB 1.367 17 residues pruned to eliminate duplicates Z: 72 23.710 1.847 0.473 0.513 0.817 0.479 CB 1.251 68 residues pruned to eliminate duplicates Z: 13 24.592 2.286 0.688 0.836 0.833 0.667 N 1.653 13 residues pruned to eliminate duplicates Z: 13 25.258 2.323 0.525 0.795 0.917 0.667 N 1.735 13 residues pruned to eliminate duplicates Z: 27 17.086 2.025 0.426 0.490 0.846 0.500 CB 1.386 27 residues pruned to eliminate duplicates Z: 21 14.993 2.021 0.327 0.451 0.850 0.550 CB 1.547 21 residues pruned to eliminate duplicates Z: 20 17.047 2.082 0.276 0.563 0.895 0.526 CB 1.547 20 residues pruned to eliminate duplicates Z: 14 20.205 2.234 0.500 0.744 0.846 0.615 N 1.588 14 residues pruned to eliminate duplicates Z: 19 18.832 1.989 0.485 0.611 0.944 0.444 CB 1.432 19 residues pruned to eliminate duplicates Z: 23 18.205 1.974 0.460 0.654 0.773 0.455 CB 1.511 23 residues pruned to eliminate duplicates Z: 16 23.564 2.163 0.698 0.707 0.867 0.533 CB 1.584 16 residues pruned to eliminate duplicates Z: 16 8.492 1.923 0.426 0.243 0.933 0.400 CB 1.152 16 residues pruned to eliminate duplicates Z: 33 16.677 1.938 0.511 0.458 0.844 0.469 CB 1.245 33 residues pruned to eliminate duplicates Z: 17 8.064 1.951 0.460 0.226 0.875 0.438 CB 1.114 17 residues pruned to eliminate duplicates Z: 33 25.085 1.995 0.682 0.536 0.938 0.562 CB 1.360 33 residues pruned to eliminate duplicates Z: 40 16.737 1.921 0.458 0.424 0.846 0.462 CB 1.224 40 residues pruned to eliminate duplicates Z: 18 12.140 1.921 0.692 0.329 0.882 0.471 CB 1.238 18 residues pruned to eliminate duplicates Z: 19 10.904 1.922 0.570 0.337 0.889 0.389 CB 1.145 19 residues pruned to eliminate duplicates Z: 13 8.991 1.965 0.503 0.321 1.000 0.500 CB 1.070 Z: 6 7.699 1.631 0.685 0.464 1.000 0.600 CA 1.300 19 residues pruned to eliminate duplicates Z: 8 5.981 1.943 0.625 0.268 0.857 0.429 CB 1.087 Z: 13 17.706 1.942 0.806 0.725 0.917 0.500 CB 1.298 21 residues pruned to eliminate duplicates Z: 20 12.033 1.978 0.613 0.402 0.789 0.526 CB 1.216 20 residues pruned to eliminate duplicates Z: 20 12.387 1.924 0.575 0.419 0.789 0.526 CB 1.292 20 residues pruned to eliminate duplicates Z: 19 13.497 1.899 0.563 0.449 0.889 0.500 CB 1.271 19 residues pruned to eliminate duplicates Z: 18 11.577 1.905 0.536 0.407 0.824 0.529 CB 1.284 18 residues pruned to eliminate duplicates Z: 30 13.903 1.969 0.530 0.409 0.759 0.483 CB 1.243 30 residues pruned to eliminate duplicates Z: 25 11.640 1.972 0.465 0.389 0.708 0.542 CB 1.306 25 residues pruned to eliminate duplicates Z: 23 14.175 1.964 0.420 0.491 0.864 0.591 CB 1.267 23 residues pruned to eliminate duplicates Z: 20 15.764 1.920 0.676 0.530 0.842 0.684 CB 1.296 20 residues pruned to eliminate duplicates Z: 27 16.743 1.966 0.528 0.444 0.885 0.615 CB 1.309 27 residues pruned to eliminate duplicates Z: 28 15.812 1.934 0.535 0.448 0.815 0.519 CB 1.327 28 residues pruned to eliminate duplicates Z: 14 6.012 1.777 0.431 0.320 0.615 0.308 O 1.300 14 residues pruned to eliminate duplicates Z: 30 11.482 1.888 0.448 0.273 0.724 0.517 CB 1.393 30 residues pruned to eliminate duplicates Z: 27 14.232 1.905 0.488 0.342 0.885 0.500 CB 1.321 27 residues pruned to eliminate duplicates Z: 10 12.747 1.941 0.566 0.402 1.000 0.667 N 1.549 10 residues pruned to eliminate duplicates Z: 31 11.811 1.790 0.579 0.277 0.767 0.433 CB 1.281 31 residues pruned to eliminate duplicates Z: 28 15.980 1.920 0.576 0.439 0.926 0.556 CB 1.169 28 residues pruned to eliminate duplicates Z: 9 11.319 2.005 0.381 0.495 1.000 0.750 CB 1.452 9 residues pruned to eliminate duplicates Z: 12 4.875 1.620 0.587 0.308 0.727 0.545 CB 0.973 12 residues pruned to eliminate duplicates Z: 92 44.964 2.086 0.781 0.530 0.857 0.560 CB 1.436 92 residues pruned to eliminate duplicates Z: 14 5.941 1.671 0.292 0.280 0.769 0.538 CB 1.272 14 residues pruned to eliminate duplicates Z: 16 8.940 1.651 0.696 0.288 0.733 0.467 CB 1.426 16 residues pruned to eliminate duplicates Z: 10 6.516 1.791 0.381 0.359 0.778 0.667 CB 1.315 10 residues pruned to eliminate duplicates Z: 10 5.776 1.747 0.494 0.200 0.778 0.556 CA 1.356 10 residues pruned to eliminate duplicates Z: 6 2.198 1.338 0.330 0.291 0.800 0.200 CB 0.872 6 residues pruned to eliminate duplicates Z: 21 8.534 1.749 0.443 0.362 0.750 0.550 CB 1.169 21 residues pruned to eliminate duplicates Z: 12 11.345 1.891 0.577 0.602 0.909 0.636 CB 1.144 12 residues pruned to eliminate duplicates Z: 16 10.398 1.744 0.735 0.498 0.867 0.533 CB 1.026 16 residues pruned to eliminate duplicates Z: 37 19.140 1.820 0.558 0.485 0.944 0.444 CB 1.209 44 residues pruned to eliminate duplicates Z: 12 8.031 1.614 0.658 0.694 1.000 0.818 CB 0.758 12 residues pruned to eliminate duplicates Z: 17 8.084 1.643 0.434 0.469 0.812 0.688 CB 1.089 17 residues pruned to eliminate duplicates Z: 18 14.253 1.698 0.632 0.592 0.882 0.588 CB 1.294 18 residues pruned to eliminate duplicates Z: 8 7.431 1.781 0.614 0.722 0.714 0.429 CB 1.120 8 residues pruned to eliminate duplicates Z: 13 16.932 1.824 0.586 0.742 0.917 0.583 CB 1.485 13 residues pruned to eliminate duplicates Z: 23 12.473 1.625 0.484 0.475 0.818 0.455 CB 1.382 23 residues pruned to eliminate duplicates Z: 23 17.828 1.889 0.577 0.538 0.818 0.545 CB 1.503 27 residues pruned to eliminate duplicates Z: 14 14.858 1.788 0.453 0.882 1.000 0.769 CB 1.148 14 residues pruned to eliminate duplicates Z: 29 21.121 1.915 0.377 0.599 0.929 0.571 CB 1.483 29 residues pruned to eliminate duplicates Z: 23 20.061 1.949 0.579 0.562 0.909 0.591 CB 1.440 23 residues pruned to eliminate duplicates Z: 39 17.630 1.819 0.460 0.472 0.895 0.605 CB 1.238 39 residues pruned to eliminate duplicates Z: 27 21.038 1.890 0.641 0.640 0.885 0.577 CB 1.319 27 residues pruned to eliminate duplicates Z: 22 17.281 1.903 0.549 0.513 0.952 0.571 CB 1.325 22 residues pruned to eliminate duplicates Z: 41 19.378 1.872 0.502 0.525 0.875 0.675 CB 1.215 36 residues pruned to eliminate duplicates 6 1.784 1.353 0.396 0.320 0.600 0.200 N 0.859 ? Z: 7 5.433 1.600 0.296 0.403 1.000 0.667 N 1.185 7 residues pruned to eliminate duplicates Z: 15 16.926 2.035 0.687 0.454 0.929 0.643 CB 1.488 16 residues pruned to eliminate duplicates Z: 7 2.659 1.632 -0.192 0.491 1.000 0.667 N 0.831 4 residues pruned to eliminate duplicates Z: 6 3.337 1.777 0.012 0.621 0.600 0.000 CB 1.233 5 residues pruned to eliminate duplicates Z: 6 7.134 1.689 0.489 0.794 0.800 0.800 CB 1.225 5 residues pruned to eliminate duplicates Z: 7 8.594 1.657 0.509 0.700 1.000 0.833 CB 1.169 6 residues pruned to eliminate duplicates Z: 12 9.101 1.623 0.285 0.526 1.000 0.545 O 1.282 10 residues pruned to eliminate duplicates Z: 7 9.828 1.859 0.294 0.717 1.000 0.667 O 1.370 7 residues pruned to eliminate duplicates Z: 13 6.736 1.719 0.411 0.449 0.667 0.583 CB 1.267 13 residues pruned to eliminate duplicates Z: 9 10.548 1.834 0.464 0.533 0.875 0.500 O 1.536 9 residues pruned to eliminate duplicates Z: 11 4.510 1.795 0.201 0.497 0.600 0.400 CB 1.106 11 residues pruned to eliminate duplicates Z: 15 10.976 1.890 0.389 0.506 0.929 0.571 CB 1.195 15 residues pruned to eliminate duplicates Z: 17 10.327 1.809 0.349 0.451 0.938 0.562 CB 1.187 17 residues pruned to eliminate duplicates Z: 17 8.281 1.874 0.335 0.407 0.812 0.688 CB 1.123 17 residues pruned to eliminate duplicates Z: 16 6.782 1.567 0.527 0.372 0.667 0.533 CB 1.260 16 residues pruned to eliminate duplicates Z: 36 27.571 2.006 0.513 0.605 0.971 0.629 CB 1.430 36 residues pruned to eliminate duplicates Z: 8 4.718 1.851 0.306 0.348 0.857 0.429 CB 1.015 8 residues pruned to eliminate duplicates Z: 12 7.301 1.911 0.422 0.346 0.727 0.727 CB 1.316 12 residues pruned to eliminate duplicates Z: 36 18.413 1.939 0.452 0.406 0.800 0.543 CB 1.525 36 residues pruned to eliminate duplicates Z: 29 14.631 1.882 0.317 0.508 0.786 0.571 CB 1.408 29 residues pruned to eliminate duplicates Z: 39 23.989 1.953 0.534 0.578 0.842 0.395 CB 1.431 39 residues pruned to eliminate duplicates Z: 12 8.478 1.901 0.344 0.312 0.818 0.455 N 1.506 12 residues pruned to eliminate duplicates Z: 17 21.569 2.063 0.518 0.708 0.875 0.500 CB 1.629 17 residues pruned to eliminate duplicates Z: 71 48.138 2.153 0.641 0.616 0.929 0.571 CB 1.571 71 residues pruned to eliminate duplicates Z: 36 24.480 1.957 0.589 0.512 0.886 0.486 CB 1.485 36 residues pruned to eliminate duplicates Z: 49 20.245 1.953 0.509 0.425 0.771 0.396 CB 1.392 49 residues pruned to eliminate duplicates Z: 39 29.173 2.072 0.696 0.570 0.895 0.500 CB 1.406 39 residues pruned to eliminate duplicates Z: 35 24.650 1.976 0.443 0.556 0.912 0.382 CB 1.540 35 residues pruned to eliminate duplicates Z: 40 27.078 2.002 0.666 0.544 0.846 0.487 CB 1.471 40 residues pruned to eliminate duplicates Z: 18 17.533 2.021 0.630 0.659 0.824 0.353 CB 1.353 18 residues pruned to eliminate duplicates Z: 27 21.306 2.066 0.556 0.611 0.769 0.538 CB 1.521 27 residues pruned to eliminate duplicates Z: 36 26.726 1.977 0.841 0.520 0.857 0.571 CB 1.420 36 residues pruned to eliminate duplicates Z: 38 26.745 2.026 0.662 0.578 0.892 0.595 CB 1.358 38 residues pruned to eliminate duplicates Z: 36 24.379 2.011 0.587 0.549 0.829 0.514 CB 1.485 36 residues pruned to eliminate duplicates Z: 67 34.675 2.111 0.467 0.558 0.848 0.621 CB 1.536 67 residues pruned to eliminate duplicates Z: 24 23.828 2.014 0.660 0.574 0.957 0.652 CA 1.446 24 residues pruned to eliminate duplicates Z: 36 25.113 1.994 0.674 0.517 0.829 0.429 CB 1.509 36 residues pruned to eliminate duplicates Z: 80 45.137 2.117 0.674 0.588 0.899 0.532 CB 1.465 80 residues pruned to eliminate duplicates Z: 45 28.265 2.045 0.624 0.550 0.886 0.614 CB 1.379 45 residues pruned to eliminate duplicates Z: 74 37.826 2.025 0.653 0.499 0.877 0.452 CB 1.511 74 residues pruned to eliminate duplicates Z: 46 25.609 1.969 0.594 0.542 0.867 0.622 CB 1.346 46 residues pruned to eliminate duplicates Z: 81 50.057 2.165 0.739 0.601 0.913 0.575 CB 1.480 81 residues pruned to eliminate duplicates Z: 40 32.279 2.072 0.631 0.638 0.923 0.615 CB 1.457 40 residues pruned to eliminate duplicates Z: 38 37.333 2.104 0.618 0.673 0.973 0.730 CB 1.579 38 residues pruned to eliminate duplicates Z: 53 32.197 2.073 0.625 0.554 0.885 0.519 CB 1.422 53 residues pruned to eliminate duplicates Z: 53 32.136 2.072 0.639 0.560 0.865 0.538 CB 1.430 53 residues pruned to eliminate duplicates Z: 53 32.672 2.038 0.725 0.536 0.846 0.635 CB 1.470 53 residues pruned to eliminate duplicates Z: 73 39.096 2.120 0.536 0.599 0.889 0.569 CB 1.448 73 residues pruned to eliminate duplicates Z: 36 25.866 1.950 0.737 0.473 0.886 0.543 CB 1.498 36 residues pruned to eliminate duplicates Z: 67 45.508 2.133 0.708 0.616 0.894 0.621 CB 1.541 67 residues pruned to eliminate duplicates Z: 40 35.533 2.077 0.753 0.654 0.923 0.564 CB 1.467 40 residues pruned to eliminate duplicates Z: 46 24.886 1.940 0.608 0.540 0.844 0.444 CB 1.354 46 residues pruned to eliminate duplicates Z: 48 28.751 2.046 0.671 0.466 0.872 0.468 CB 1.455 48 residues pruned to eliminate duplicates Z: 57 30.869 2.060 0.633 0.528 0.857 0.500 CB 1.392 57 residues pruned to eliminate duplicates Z: 71 44.285 2.146 0.604 0.620 0.929 0.600 CB 1.478 71 residues pruned to eliminate duplicates Z: 87 41.498 2.101 0.677 0.577 0.837 0.500 CB 1.409 87 residues pruned to eliminate duplicates Z: 71 41.153 2.041 0.728 0.583 0.914 0.486 CB 1.409 71 residues pruned to eliminate duplicates Z: 73 41.657 2.086 0.757 0.581 0.889 0.500 CB 1.394 73 residues pruned to eliminate duplicates Z: 35 29.132 2.107 0.683 0.555 0.912 0.559 CB 1.465 35 residues pruned to eliminate duplicates Z: 53 44.173 2.204 0.832 0.625 0.885 0.462 CB 1.523 53 residues pruned to eliminate duplicates Z: 39 31.908 2.130 0.618 0.511 0.947 0.526 CB 1.567 39 residues pruned to eliminate duplicates Z: 91 39.748 2.057 0.546 0.561 0.856 0.611 CB 1.451 91 residues pruned to eliminate duplicates Z: 88 44.457 2.079 0.645 0.581 0.908 0.563 CB 1.420 86 residues pruned to eliminate duplicates Z: 8 13.721 2.071 0.591 0.561 0.857 0.714 CA 1.731 8 residues pruned to eliminate duplicates Z: 71 47.898 2.176 0.649 0.585 0.943 0.629 CB 1.559 71 residues pruned to eliminate duplicates Z: 31 31.332 2.234 0.707 0.618 0.900 0.733 CB 1.492 31 residues pruned to eliminate duplicates Z: 47 38.030 2.192 0.800 0.585 0.848 0.630 CB 1.545 47 residues pruned to eliminate duplicates Z: 88 46.880 2.154 0.605 0.606 0.897 0.563 CB 1.466 88 residues pruned to eliminate duplicates Z: 74 45.358 2.129 0.732 0.607 0.877 0.562 CB 1.483 74 residues pruned to eliminate duplicates Z: 53 42.688 2.174 0.673 0.596 0.942 0.692 CB 1.577 53 residues pruned to eliminate duplicates Z: 43 33.500 2.180 0.610 0.609 0.881 0.524 CB 1.508 43 residues pruned to eliminate duplicates Z: 62 45.804 2.122 0.754 0.623 0.902 0.705 CB 1.557 62 residues pruned to eliminate duplicates Z: 82 45.540 2.089 0.695 0.605 0.889 0.617 CB 1.454 82 residues pruned to eliminate duplicates Z: 70 43.570 2.186 0.691 0.595 0.826 0.623 CB 1.569 70 residues pruned to eliminate duplicates Z: 86 56.563 2.153 0.725 0.643 0.918 0.576 CB 1.575 86 residues pruned to eliminate duplicates Z: 80 41.970 2.088 0.648 0.598 0.873 0.519 CB 1.432 80 residues pruned to eliminate duplicates Z: 90 53.336 2.160 0.665 0.614 0.899 0.562 CB 1.570 90 residues pruned to eliminate duplicates Z: 69 44.609 2.138 0.692 0.552 0.897 0.574 CB 1.585 69 residues pruned to eliminate duplicates Z: 62 45.929 2.172 0.762 0.613 0.918 0.590 CB 1.503 62 residues pruned to eliminate duplicates Z: 73 38.508 2.064 0.672 0.549 0.847 0.597 CB 1.479 73 residues pruned to eliminate duplicates Z: 32 36.166 2.189 0.745 0.596 0.968 0.613 CB 1.603 32 residues pruned to eliminate duplicates Z: 32 23.575 2.188 0.589 0.557 0.839 0.613 CB 1.374 32 residues pruned to eliminate duplicates Z: 90 54.734 2.159 0.682 0.625 0.910 0.663 CB 1.560 90 residues pruned to eliminate duplicates Z: 87 49.490 2.116 0.731 0.592 0.872 0.593 CB 1.530 87 residues pruned to eliminate duplicates Z: 51 37.463 2.167 0.658 0.600 0.900 0.660 CB 1.489 51 residues pruned to eliminate duplicates Z: 103 55.414 2.143 0.665 0.617 0.922 0.598 CB 1.494 103 residues pruned to eliminate duplicates Z: 88 56.688 2.175 0.749 0.664 0.897 0.586 CB 1.531 88 residues pruned to eliminate duplicates Z: 24 28.288 2.205 0.622 0.640 0.913 0.652 CB 1.584 24 residues pruned to eliminate duplicates Z: 101 54.188 2.146 0.687 0.619 0.900 0.570 CB 1.486 101 residues pruned to eliminate duplicates Z: 103 45.855 2.110 0.627 0.577 0.863 0.529 CB 1.424 103 residues pruned to eliminate duplicates Z: 79 44.900 2.180 0.649 0.571 0.859 0.654 CB 1.537 79 residues pruned to eliminate duplicates Z: 25 28.346 2.248 0.837 0.610 0.833 0.625 CB 1.516 25 residues pruned to eliminate duplicates Z: 54 48.085 2.227 0.790 0.631 0.925 0.660 CB 1.585 54 residues pruned to eliminate duplicates Z: 26 33.305 2.258 0.816 0.641 0.880 0.600 CB 1.617 26 residues pruned to eliminate duplicates Z: 101 49.047 2.113 0.650 0.593 0.890 0.620 CB 1.446 101 residues pruned to eliminate duplicates Z: 27 38.545 2.260 0.898 0.621 0.962 0.692 CB 1.636 27 residues pruned to eliminate duplicates Z: 23 34.259 2.234 0.860 0.672 0.955 0.727 CB 1.572 23 residues pruned to eliminate duplicates Z: 27 30.169 2.207 0.731 0.651 0.885 0.692 CB 1.522 27 residues pruned to eliminate duplicates Z: 55 46.761 2.224 0.790 0.632 0.926 0.722 CB 1.525 74 residues pruned to eliminate duplicates Z: 20 37.142 2.003 1.191 0.870 0.895 0.684 CA 1.584 21 residues pruned to eliminate duplicates Z: 18 48.202 2.143 1.134 0.951 1.000 0.941 CA 1.762 19 residues pruned to eliminate duplicates Z: 18 50.203 2.103 1.262 0.950 1.000 0.882 N 1.765 18 residues pruned to eliminate duplicates Z: 18 33.575 2.187 0.959 0.799 0.882 0.765 CA 1.658 18 residues pruned to eliminate duplicates Z: 24 29.140 2.207 0.776 0.646 0.913 0.435 CB 1.482 24 residues pruned to eliminate duplicates Z: 107 51.202 2.114 0.647 0.593 0.896 0.623 CB 1.459 107 residues pruned to eliminate duplicates Z: 92 51.760 2.158 0.672 0.596 0.901 0.593 CB 1.522 92 residues pruned to eliminate duplicates Z: 83 46.665 2.150 0.733 0.561 0.866 0.634 CB 1.505 83 residues pruned to eliminate duplicates Z: 79 47.282 2.141 0.687 0.600 0.949 0.615 CB 1.420 79 residues pruned to eliminate duplicates Z: 102 54.504 2.136 0.640 0.608 0.931 0.644 CB 1.501 102 residues pruned to eliminate duplicates Z: 81 43.947 2.121 0.688 0.581 0.887 0.663 CB 1.431 81 residues pruned to eliminate duplicates Z: 36 31.279 2.180 0.628 0.643 0.886 0.771 CB 1.471 27 residues pruned to eliminate duplicates 301 residues left after pruning, divided into chains as follows: A: 68 B: 11 C: 37 D: 29 E: 46 F: 110 CC for partial structure against native data = 35.85 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.669, Connect. = 0.763 for dens.mod. cycle 1 = 0.300, Contrast = 0.764, Connect. = 0.784 for dens.mod. cycle 2 = 0.300, Contrast = 0.888, Connect. = 0.807 for dens.mod. cycle 3 = 0.300, Contrast = 0.906, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.920, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.922, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.925, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.925, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.924, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.923, Connect. = 0.812 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.26 - 4.14 - 3.60 - 3.26 - 3.02 - 2.84 - 2.69 - 2.57 - 2.47 - 2.38 0.756 0.789 0.786 0.721 0.730 0.664 0.612 0.600 0.555 0.519 0.848 0.883 0.897 0.844 0.861 0.788 0.723 0.710 0.665 0.635 N 2470 2469 2477 2508 2501 2413 2576 2508 2462 2283 Estimated mean FOM = 0.674 Pseudo-free CC = 70.28 % Best trace (cycle 2 with CC 37.00%) was saved as ./1vli-2.4-parrot-hancs/1vli-2.4-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 4.0 - FFTs and peak-searches 11.7 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 371.5 - Tripeptide search 6086.6 - Chain tracing 0.0 - NCS analysis 17.0 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:02:35 Total time: 6491.69 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 108.73 Used memory is bytes: 23045816