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: ./1vjr-2.5-parrot-hancs/1vjr-2.5-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vjr-2.5-parrot-hancs/1vjr-2.5-parrot-hancs.ins Phases from ./1vjr-2.5-parrot-hancs/1vjr-2.5-parrot-hancs.phi Native data from ./1vjr-2.5-parrot-hancs/1vjr-2.5-parrot-hancs.hkl Listing output to ./1vjr-2.5-parrot-hancs/1vjr-2.5-parrot-hancs.lst Phases output to ./1vjr-2.5-parrot-hancs/1vjr-2.5-parrot-hancs.phs Poly-Ala trace output to ./1vjr-2.5-parrot-hancs/1vjr-2.5-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 41 21 2 Allowed origin shift code: 9 25602 Reflections read from file ./1vjr-2.5-parrot-hancs/1vjr-2.5-parrot-hancs.phi 25602 Reflections read from file ./1vjr-2.5-parrot-hancs/1vjr-2.5-parrot-hancs.hkl 25602 Unique data, highest resolution = 2.500 Angstroms Anisotropic scaling: intensities multiplied by 0.000174h^2 +0.000174k^2 -0.000090l^2 +0.000000kl +0.000000hl +0.000000hk 8 Reflections with d > 2.700 and 0 in range 2.700 > d > 2.500 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 25 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.715 = 0.300, Contrast = 0.280, Connect. = 0.561 for dens.mod. cycle 1 = 0.300, Contrast = 0.379, Connect. = 0.600 for dens.mod. cycle 2 = 0.300, Contrast = 0.606, Connect. = 0.679 for dens.mod. cycle 3 = 0.300, Contrast = 0.739, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.839, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.920, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.978, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 1.028, Connect. = 0.751 for dens.mod. cycle 8 = 0.300, Contrast = 1.060, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 1.085, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1622 peaks > 0.5 sigma used to seed fragment search Space for about 779 unique residues taking solvent into account 292 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 16.791 1.810 0.439 0.874 1.000 0.778 CA 1.564 B: 17 14.600 2.049 0.826 0.398 0.688 0.438 CB 1.579 C: 14 25.368 1.834 1.009 0.884 1.000 1.000 CB 1.379 D: 34 29.920 2.110 0.807 0.528 0.909 0.697 CB 1.462 E: 7 19.102 2.183 0.559 0.880 1.000 1.000 CB 1.660 7 residues pruned to eliminate duplicates F: 12 14.873 1.949 1.038 0.294 0.818 0.545 N 1.739 G: 13 18.698 1.943 1.011 0.903 1.000 0.833 CB 0.985 H: 8 17.653 2.020 0.694 0.869 1.000 0.714 CB 1.424 8 residues pruned to eliminate duplicates I: 13 25.041 2.038 1.050 0.853 0.917 0.667 CB 1.395 12 residues pruned to eliminate duplicates J: 7 17.731 2.151 0.542 0.885 1.000 1.000 CB 1.575 7 residues pruned to eliminate duplicates K: 55 30.179 1.963 0.885 0.496 0.852 0.593 CB 1.308 22 residues pruned to eliminate duplicates L: 16 26.687 1.852 1.135 0.908 1.000 0.600 CB 1.238 13 residues pruned to eliminate duplicates M: 22 16.253 1.964 0.697 0.457 0.810 0.524 CB 1.374 22 residues pruned to eliminate duplicates N: 20 21.950 1.834 0.943 0.644 0.947 0.632 CB 1.304 O: 8 3.961 1.866 0.279 0.437 0.714 0.429 CB 0.937 P: 12 10.381 2.092 0.641 0.356 0.818 0.455 CB 1.302 12 residues pruned to eliminate duplicates Q: 13 25.734 1.867 1.001 0.813 1.000 0.667 CB 1.515 14 residues pruned to eliminate duplicates R: 14 27.785 1.806 1.143 0.883 1.000 0.846 CB 1.439 14 residues pruned to eliminate duplicates S: 8 9.615 1.994 0.837 0.486 0.714 0.429 CB 1.408 T: 23 17.974 2.013 0.790 0.410 0.818 0.591 CB 1.428 23 residues pruned to eliminate duplicates U: 23 16.802 2.015 0.659 0.567 0.864 0.591 CB 1.164 23 residues pruned to eliminate duplicates V: 16 40.880 2.049 1.113 0.911 1.000 0.800 CB 1.727 17 residues pruned to eliminate duplicates W: 6 2.166 1.419 0.571 0.277 0.600 0.200 O 0.932 X: 13 23.002 1.950 0.903 0.852 1.000 0.833 CB 1.324 10 residues pruned to eliminate duplicates Y: 15 24.425 1.820 0.851 0.864 1.000 0.786 CA 1.420 15 residues pruned to eliminate duplicates Z: 7 8.316 1.849 0.940 0.726 0.833 0.667 CB 0.926 7 residues pruned to eliminate duplicates Z: 8 19.202 2.073 0.733 0.876 1.000 0.857 CB 1.468 8 residues pruned to eliminate duplicates Z: 8 16.014 1.933 0.458 0.798 1.000 0.857 CA 1.654 8 residues pruned to eliminate duplicates Z: 16 42.736 2.030 1.355 0.867 1.000 0.667 CB 1.688 16 residues pruned to eliminate duplicates Z: 7 7.133 1.917 0.784 0.492 0.833 0.667 CB 1.030 Z: 6 2.637 1.841 0.841 0.298 0.400 0.400 CB 1.090 Z: 16 12.806 1.951 0.492 0.459 0.867 0.467 CB 1.367 16 residues pruned to eliminate duplicates Z: 22 16.251 2.003 0.756 0.442 0.810 0.667 CB 1.322 22 residues pruned to eliminate duplicates Z: 31 22.453 2.006 0.824 0.445 0.867 0.533 CB 1.369 31 residues pruned to eliminate duplicates Z: 14 38.784 2.112 1.309 0.899 0.923 0.615 CB 1.708 14 residues pruned to eliminate duplicates Z: 15 45.488 2.080 1.404 0.892 1.000 0.571 CB 1.746 15 residues pruned to eliminate duplicates Z: 7 10.077 1.466 0.769 0.630 1.000 0.667 CB 1.404 6 residues pruned to eliminate duplicates Z: 7 7.782 1.789 1.233 0.514 0.833 0.667 CB 0.941 Z: 72 28.819 1.958 0.688 0.479 0.831 0.549 CB 1.272 77 residues pruned to eliminate duplicates Z: 12 18.248 2.038 1.109 0.921 1.000 1.000 CB 0.901 12 residues pruned to eliminate duplicates Z: 13 13.134 1.859 0.828 0.424 0.833 0.667 CB 1.448 Z: 14 22.537 1.773 0.848 0.750 1.000 0.769 O 1.526 14 residues pruned to eliminate duplicates Z: 13 23.620 1.911 0.808 0.917 1.000 0.750 CB 1.392 Z: 23 16.909 1.986 0.779 0.375 0.864 0.455 CB 1.349 7 residues pruned to eliminate duplicates Z: 30 29.468 2.048 1.075 0.464 0.897 0.517 CB 1.489 32 residues pruned to eliminate duplicates Z: 7 4.690 1.758 0.363 0.350 0.833 0.167 N 1.128 Z: 15 18.148 1.683 0.975 0.828 0.786 0.643 CB 1.398 15 residues pruned to eliminate duplicates Z: 9 12.816 1.730 0.940 0.834 1.000 1.000 CB 1.012 9 residues pruned to eliminate duplicates Z: 24 15.497 1.936 0.700 0.358 0.783 0.304 CB 1.462 24 residues pruned to eliminate duplicates Z: 8 19.947 1.966 1.010 0.874 0.857 0.857 CB 1.619 8 residues pruned to eliminate duplicates Z: 8 7.201 1.754 0.723 0.597 0.714 0.571 N 1.149 Z: 10 11.087 1.696 0.921 0.787 1.000 0.778 CB 0.881 10 residues pruned to eliminate duplicates Z: 15 36.228 2.079 1.024 0.901 1.000 0.786 CB 1.642 15 residues pruned to eliminate duplicates Z: 24 21.444 1.948 0.958 0.528 0.826 0.435 CB 1.380 37 residues pruned to eliminate duplicates Z: 11 14.383 1.803 0.830 0.839 0.900 0.500 CB 1.144 Z: 14 20.822 1.839 1.107 0.801 0.846 0.462 CB 1.353 14 residues pruned to eliminate duplicates Z: 14 20.825 1.851 1.051 0.778 0.769 0.615 CB 1.547 14 residues pruned to eliminate duplicates Z: 8 5.454 1.699 0.133 0.486 0.857 0.429 CB 1.267 7 residues pruned to eliminate duplicates Z: 16 24.677 1.950 0.934 0.908 1.000 0.867 CB 1.200 16 residues pruned to eliminate duplicates Z: 12 24.443 1.901 1.092 0.897 0.909 0.909 CB 1.459 11 residues pruned to eliminate duplicates Z: 14 25.948 2.009 0.803 0.876 1.000 0.923 CB 1.444 13 residues pruned to eliminate duplicates Z: 11 15.726 2.048 0.928 0.884 1.000 0.900 CB 0.910 11 residues pruned to eliminate duplicates Z: 16 22.991 1.854 1.162 0.835 1.000 0.467 CB 1.109 16 residues pruned to eliminate duplicates Z: 15 24.094 1.890 0.783 0.843 0.929 0.714 CB 1.533 14 residues pruned to eliminate duplicates Z: 12 6.504 1.926 0.760 0.390 0.727 0.364 CB 0.894 Z: 30 30.607 2.098 0.788 0.442 0.931 0.586 CB 1.727 30 residues pruned to eliminate duplicates Z: 13 24.067 1.866 0.929 0.895 0.917 0.750 CB 1.510 13 residues pruned to eliminate duplicates Z: 8 3.382 1.589 0.809 0.340 0.571 0.286 CB 0.927 Z: 13 22.822 1.762 0.837 0.864 1.000 0.750 CB 1.492 13 residues pruned to eliminate duplicates Z: 15 34.915 2.021 1.211 0.899 0.929 0.786 CB 1.607 15 residues pruned to eliminate duplicates Z: 15 34.719 2.003 1.319 0.917 0.929 0.571 CB 1.518 15 residues pruned to eliminate duplicates Z: 21 23.388 2.063 0.597 0.508 0.950 0.750 N 1.657 21 residues pruned to eliminate duplicates Z: 24 17.691 1.876 0.710 0.520 0.783 0.652 CB 1.441 21 residues pruned to eliminate duplicates Z: 6 6.102 1.721 0.418 0.614 1.000 0.600 N 1.004 Z: 13 9.597 1.829 0.809 0.549 0.750 0.417 CB 1.064 13 residues pruned to eliminate duplicates Z: 8 14.244 1.912 0.569 0.816 0.857 0.857 CB 1.591 8 residues pruned to eliminate duplicates Z: 10 22.991 2.003 1.113 0.904 1.000 1.000 CB 1.290 10 residues pruned to eliminate duplicates Z: 15 42.961 2.113 1.139 0.924 1.000 0.857 CB 1.784 15 residues pruned to eliminate duplicates Z: 14 9.697 1.658 0.296 0.718 0.923 0.538 CB 1.113 13 residues pruned to eliminate duplicates Z: 6 3.694 1.612 0.519 0.361 0.800 0.400 N 0.979 Z: 30 23.190 1.908 0.752 0.569 0.862 0.586 CB 1.397 28 residues pruned to eliminate duplicates Z: 10 3.582 1.843 -0.133 0.715 1.000 0.556 CB 0.616 10 residues pruned to eliminate duplicates Z: 6 3.616 1.468 1.048 0.300 1.000 0.600 CB 0.673 Z: 13 24.015 1.891 1.010 0.875 0.917 0.833 CB 1.447 13 residues pruned to eliminate duplicates Z: 11 5.107 1.838 0.370 0.424 0.800 0.400 CB 0.867 Z: 8 10.655 1.578 0.801 0.762 0.857 0.714 CA 1.310 7 residues pruned to eliminate duplicates Z: 13 8.950 1.827 0.871 0.744 0.750 0.583 CB 0.810 13 residues pruned to eliminate duplicates Z: 14 19.087 1.864 0.968 0.844 0.923 0.923 CB 1.163 14 residues pruned to eliminate duplicates Z: 7 16.276 1.800 0.892 0.847 1.000 0.833 CA 1.448 8 residues pruned to eliminate duplicates Z: 6 8.109 1.707 0.583 0.678 1.000 0.800 N 1.140 Z: 13 24.313 1.980 0.895 0.919 1.000 1.000 CB 1.318 13 residues pruned to eliminate duplicates Z: 10 19.890 1.936 0.807 0.909 0.889 0.889 CB 1.513 10 residues pruned to eliminate duplicates Z: 19 7.989 1.765 0.842 0.336 0.722 0.389 CB 0.959 20 residues pruned to eliminate duplicates Z: 6 6.929 1.846 0.682 0.609 0.800 0.600 CB 1.125 Z: 12 10.551 1.790 0.622 0.423 0.818 0.636 N 1.450 Z: 21 20.592 1.942 0.659 0.454 0.950 0.700 CB 1.577 21 residues pruned to eliminate duplicates Z: 8 2.391 1.519 0.008 0.371 0.571 0.286 CB 1.185 Z: 6 5.397 1.577 0.297 0.449 1.000 0.600 N 1.244 Z: 9 15.851 1.788 1.177 0.853 0.750 0.750 CB 1.418 9 residues pruned to eliminate duplicates Z: 6 6.927 1.960 1.035 0.863 1.000 0.800 CB 0.570 Z: 18 17.200 2.092 0.946 0.318 0.824 0.529 CB 1.522 18 residues pruned to eliminate duplicates Z: 7 21.970 2.039 1.226 0.712 1.000 1.000 CB 1.630 Z: 10 7.192 1.786 0.476 0.480 0.778 0.333 CB 1.192 9 residues pruned to eliminate duplicates Z: 12 16.620 1.836 0.548 0.815 0.909 0.909 O 1.474 12 residues pruned to eliminate duplicates Z: 7 8.322 1.673 0.687 0.684 0.833 0.667 CB 1.220 7 residues pruned to eliminate duplicates Z: 15 13.116 1.691 0.561 0.737 0.857 0.786 CB 1.253 15 residues pruned to eliminate duplicates Z: 21 20.117 2.001 0.922 0.470 0.800 0.500 CB 1.507 21 residues pruned to eliminate duplicates Z: 10 9.638 2.049 0.491 0.332 0.889 0.556 CB 1.422 10 residues pruned to eliminate duplicates Z: 12 15.219 1.854 0.425 0.910 1.000 0.909 O 1.232 12 residues pruned to eliminate duplicates Z: 13 9.522 1.887 0.729 0.338 0.667 0.500 CB 1.508 Z: 6 4.132 1.773 0.499 0.297 0.800 0.800 CB 1.091 Z: 10 9.087 1.613 0.402 0.870 0.889 0.889 CB 1.099 10 residues pruned to eliminate duplicates Z: 6 5.572 1.848 0.108 0.482 1.000 0.600 CB 1.239 Z: 24 9.387 1.871 0.549 0.290 0.696 0.435 CB 1.229 31 residues pruned to eliminate duplicates Z: 10 5.344 1.646 0.456 0.433 0.889 0.556 CB 0.896 Z: 12 23.913 2.007 1.003 0.776 1.000 0.636 CB 1.406 21 residues pruned to eliminate duplicates Z: 9 3.639 1.641 0.346 0.721 0.875 0.625 CB 0.545 Z: 10 11.860 1.991 0.567 0.918 1.000 1.000 CB 0.894 10 residues pruned to eliminate duplicates Z: 13 20.980 2.011 0.633 0.859 1.000 0.917 CB 1.358 13 residues pruned to eliminate duplicates Z: 12 13.262 1.585 1.183 0.818 0.909 0.545 CB 0.965 12 residues pruned to eliminate duplicates Z: 11 23.738 1.871 1.108 0.826 1.000 0.400 CB 1.435 11 residues pruned to eliminate duplicates Z: 7 8.628 1.713 0.653 0.703 0.833 0.667 CB 1.241 Z: 13 19.262 1.850 0.768 0.814 0.917 0.750 CB 1.411 14 residues pruned to eliminate duplicates Z: 12 19.716 1.926 1.160 0.725 0.818 0.364 CB 1.426 12 residues pruned to eliminate duplicates Z: 8 2.310 1.736 0.465 0.434 0.714 0.429 CB 0.515 8 residues pruned to eliminate duplicates Z: 15 9.820 1.870 0.532 0.300 0.786 0.429 CB 1.457 12 residues pruned to eliminate duplicates Z: 6 3.297 1.765 0.595 0.299 0.600 0.600 CB 1.092 2 residues pruned to eliminate duplicates Z: 15 33.105 2.019 1.180 0.885 0.929 0.714 CB 1.563 15 residues pruned to eliminate duplicates Z: 14 19.819 1.783 0.784 0.811 0.923 0.692 CB 1.429 14 residues pruned to eliminate duplicates Z: 22 17.458 2.010 0.715 0.393 0.810 0.619 CB 1.528 22 residues pruned to eliminate duplicates Z: 6 5.246 1.497 0.628 0.726 0.600 0.600 CA 1.310 6 residues pruned to eliminate duplicates Z: 10 7.588 1.691 0.805 0.710 0.667 0.333 CB 1.027 10 residues pruned to eliminate duplicates Z: 12 16.078 1.737 0.854 0.820 0.909 0.636 CB 1.255 Z: 11 32.026 2.182 0.952 0.893 1.000 0.800 CB 1.706 11 residues pruned to eliminate duplicates Z: 11 19.354 2.052 0.621 0.592 1.000 0.600 CB 1.686 11 residues pruned to eliminate duplicates Z: 12 8.535 1.881 0.611 0.415 0.727 0.364 CB 1.276 Z: 19 9.072 1.988 0.483 0.386 0.833 0.500 CB 0.982 31 residues pruned to eliminate duplicates Z: 9 12.079 1.738 1.198 0.614 0.875 0.625 CB 1.147 9 residues pruned to eliminate duplicates Z: 6 4.350 1.781 0.872 0.718 0.800 0.400 CB 0.599 6 residues pruned to eliminate duplicates Z: 10 5.839 1.511 0.548 0.278 1.000 0.444 CB 1.069 Z: 18 13.130 1.886 0.663 0.521 0.882 0.471 CB 1.127 18 residues pruned to eliminate duplicates Z: 12 7.141 1.856 0.675 0.366 0.727 0.455 CB 1.099 12 residues pruned to eliminate duplicates Z: 20 16.827 2.002 0.758 0.499 0.842 0.421 CB 1.303 20 residues pruned to eliminate duplicates Z: 8 4.694 1.782 0.720 0.790 0.857 0.857 CB 0.524 Z: 6 7.623 1.778 1.552 0.289 0.800 0.600 CB 1.190 Z: 15 17.559 1.689 0.926 0.833 1.000 0.714 CB 1.082 27 residues pruned to eliminate duplicates Z: 6 7.412 1.764 0.975 0.560 0.600 0.400 CA 1.496 6 residues pruned to eliminate duplicates Z: 12 5.547 1.853 0.394 0.191 0.818 0.455 CB 1.146 12 residues pruned to eliminate duplicates Z: 10 28.107 1.997 1.097 0.903 1.000 1.000 CB 1.594 10 residues pruned to eliminate duplicates Z: 16 16.635 1.740 0.710 0.790 0.867 0.600 CB 1.291 16 residues pruned to eliminate duplicates Z: 7 4.861 1.673 0.768 0.279 0.667 0.500 CB 1.292 Z: 10 12.744 1.930 0.695 0.631 0.778 0.556 CB 1.477 10 residues pruned to eliminate duplicates Z: 18 13.530 1.839 0.724 0.627 0.765 0.353 CB 1.201 Z: 7 12.332 1.764 0.735 0.868 1.000 1.000 CB 1.203 7 residues pruned to eliminate duplicates Z: 18 10.553 1.999 0.825 0.307 0.647 0.471 CB 1.343 18 residues pruned to eliminate duplicates Z: 11 6.015 1.677 0.413 0.376 0.800 0.500 CB 1.146 10 residues pruned to eliminate duplicates Z: 9 2.883 1.373 0.411 0.220 0.625 0.250 C 1.169 Z: 14 10.466 1.771 0.801 0.332 0.769 0.538 CB 1.421 14 residues pruned to eliminate duplicates Z: 23 22.498 2.069 0.685 0.618 0.909 0.727 CB 1.353 23 residues pruned to eliminate duplicates Z: 26 15.352 1.833 0.692 0.407 0.920 0.520 CB 1.187 26 residues pruned to eliminate duplicates Z: 13 3.673 1.564 0.206 0.296 0.667 0.250 CB 1.060 Z: 6 2.338 1.623 0.604 0.405 0.600 0.400 CB 0.740 Z: 13 14.905 1.812 0.850 0.805 1.000 0.750 CB 0.983 13 residues pruned to eliminate duplicates Z: 9 3.222 1.491 0.772 0.254 0.500 0.250 CB 1.143 Z: 8 11.703 1.851 1.059 0.782 1.000 0.429 CB 0.905 8 residues pruned to eliminate duplicates Z: 6 2.165 1.626 0.250 0.258 0.600 0.400 N 1.047 Z: 15 18.074 1.912 0.867 0.661 0.929 0.357 CB 1.256 15 residues pruned to eliminate duplicates 7 1.949 1.785 1.059 0.885 1.000 0.833 CB 0.156 ? Z: 13 17.776 1.765 0.725 0.813 0.917 0.750 CB 1.400 Z: 13 16.123 1.943 0.760 0.552 0.833 0.833 CB 1.552 13 residues pruned to eliminate duplicates Z: 9 20.585 1.940 0.730 0.888 1.000 0.750 CB 1.563 9 residues pruned to eliminate duplicates Z: 10 2.888 1.362 0.646 0.200 0.778 0.333 C 0.788 Z: 15 20.634 2.027 0.955 0.676 0.786 0.571 CB 1.505 15 residues pruned to eliminate duplicates Z: 9 18.777 1.895 0.939 0.881 1.000 0.750 CB 1.308 9 residues pruned to eliminate duplicates Z: 13 18.858 1.924 0.651 0.777 1.000 0.667 CB 1.343 13 residues pruned to eliminate duplicates Z: 8 10.239 2.015 0.714 0.680 0.714 0.571 CB 1.330 8 residues pruned to eliminate duplicates Z: 12 9.663 1.752 0.681 0.392 0.818 0.636 CB 1.354 12 residues pruned to eliminate duplicates Z: 12 2.908 1.439 0.370 0.282 0.545 0.273 CB 1.042 Z: 8 3.477 1.455 0.904 0.355 0.714 0.429 CB 0.777 Z: 6 2.266 1.364 0.191 0.511 0.800 0.400 N 0.771 228 residues left after pruning, divided into chains as follows: A: 21 B: 33 C: 30 D: 15 E: 89 F: 8 G: 14 H: 12 I: 6 CC for partial structure against native data = 34.84 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.833, Connect. = 0.715 for dens.mod. cycle 1 = 0.300, Contrast = 0.975, Connect. = 0.750 for dens.mod. cycle 2 = 0.300, Contrast = 1.150, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 1.181, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 1.203, Connect. = 0.773 for dens.mod. cycle 5 = 0.300, Contrast = 1.208, Connect. = 0.775 for dens.mod. cycle 6 = 0.300, Contrast = 1.212, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 1.211, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 1.209, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 1.205, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1570 peaks > 0.5 sigma used to seed fragment search Space for about 779 unique residues taking solvent into account 273 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 52.078 2.396 1.367 0.929 1.000 0.846 CB 1.783 B: 13 30.075 2.223 0.688 0.855 1.000 0.750 CB 1.707 C: 13 26.867 2.037 0.605 0.905 1.000 0.750 CB 1.687 D: 15 41.039 2.313 0.901 0.894 1.000 0.857 CB 1.789 15 residues pruned to eliminate duplicates E: 8 16.562 1.964 0.777 0.817 1.000 0.857 CA 1.361 8 residues pruned to eliminate duplicates F: 16 43.030 2.247 0.908 0.910 1.000 0.933 CB 1.838 16 residues pruned to eliminate duplicates G: 15 30.578 1.890 1.280 0.872 0.929 0.714 CB 1.489 H: 15 40.291 2.340 0.839 0.914 1.000 0.929 CB 1.769 14 residues pruned to eliminate duplicates I: 33 23.250 2.178 0.865 0.456 0.781 0.625 CB 1.354 13 residues pruned to eliminate duplicates J: 15 36.500 2.244 1.014 0.880 1.000 0.929 CB 1.564 15 residues pruned to eliminate duplicates K: 9 20.196 2.089 0.494 0.928 1.000 1.000 CA 1.602 L: 29 22.709 2.145 0.775 0.472 0.821 0.571 CB 1.411 29 residues pruned to eliminate duplicates M: 13 23.852 2.041 0.943 0.910 1.000 0.917 CB 1.231 N: 14 27.414 2.161 0.862 0.899 1.000 0.923 CB 1.351 14 residues pruned to eliminate duplicates O: 43 41.912 2.258 0.892 0.611 0.833 0.595 CB 1.634 29 residues pruned to eliminate duplicates P: 71 38.855 2.186 0.712 0.551 0.900 0.643 CB 1.311 22 residues pruned to eliminate duplicates Q: 19 23.797 2.066 0.724 0.793 0.889 0.667 CB 1.370 R: 29 32.022 2.241 0.849 0.459 0.964 0.536 CB 1.580 28 residues pruned to eliminate duplicates S: 13 30.608 2.318 0.787 0.896 1.000 0.750 CB 1.528 17 residues pruned to eliminate duplicates T: 45 35.556 2.227 0.738 0.505 0.864 0.523 CB 1.595 45 residues pruned to eliminate duplicates U: 16 41.457 2.147 1.177 0.928 1.000 0.867 CB 1.603 16 residues pruned to eliminate duplicates V: 25 29.132 2.276 0.665 0.501 1.000 0.833 CB 1.566 25 residues pruned to eliminate duplicates W: 64 35.439 2.186 0.609 0.530 0.937 0.714 CB 1.316 60 residues pruned to eliminate duplicates X: 12 16.087 2.044 0.686 0.871 1.000 0.727 CB 1.027 12 residues pruned to eliminate duplicates Y: 53 40.674 2.159 0.836 0.583 0.942 0.731 CB 1.394 53 residues pruned to eliminate duplicates Z: 6 8.915 2.348 0.396 0.836 1.000 0.600 CB 0.910 6 residues pruned to eliminate duplicates Z: 14 26.166 2.196 0.628 0.876 1.000 0.846 CB 1.475 13 residues pruned to eliminate duplicates Z: 52 35.297 2.075 0.836 0.509 0.863 0.588 CB 1.490 33 residues pruned to eliminate duplicates Z: 45 26.657 2.138 0.687 0.575 0.864 0.545 CB 1.200 45 residues pruned to eliminate duplicates Z: 13 18.100 1.906 0.660 0.773 1.000 0.667 CB 1.297 13 residues pruned to eliminate duplicates Z: 12 31.761 2.023 1.280 0.870 1.000 0.818 CB 1.515 Z: 8 23.223 2.070 0.820 0.900 1.000 0.857 CA 1.664 8 residues pruned to eliminate duplicates Z: 16 20.243 2.015 0.646 0.875 0.933 0.733 CB 1.227 16 residues pruned to eliminate duplicates Z: 14 32.463 2.269 0.792 0.733 1.000 0.692 CA 1.795 14 residues pruned to eliminate duplicates Z: 13 25.535 2.124 0.696 0.807 1.000 0.750 CA 1.567 10 residues pruned to eliminate duplicates Z: 15 14.116 2.109 0.379 0.406 0.929 0.571 CB 1.543 Z: 8 21.376 2.233 0.588 0.906 1.000 1.000 CB 1.620 8 residues pruned to eliminate duplicates Z: 26 37.280 2.263 1.050 0.456 0.960 0.520 CB 1.751 26 residues pruned to eliminate duplicates Z: 14 28.360 1.939 0.895 0.891 1.000 0.846 CB 1.539 12 residues pruned to eliminate duplicates Z: 10 9.860 2.307 0.544 0.405 0.778 0.667 CB 1.310 10 residues pruned to eliminate duplicates Z: 11 33.529 2.025 1.496 0.926 1.000 0.900 CB 1.471 11 residues pruned to eliminate duplicates Z: 20 20.452 2.151 0.751 0.577 0.947 0.316 CB 1.221 20 residues pruned to eliminate duplicates Z: 8 3.483 1.735 0.723 0.306 0.714 0.429 CB 0.765 Z: 11 6.076 1.960 0.479 0.415 0.900 0.500 CB 0.805 11 residues pruned to eliminate duplicates Z: 15 36.012 2.290 1.406 0.825 0.714 0.500 N 1.845 15 residues pruned to eliminate duplicates Z: 9 16.147 1.921 0.677 0.795 0.875 0.875 CB 1.564 9 residues pruned to eliminate duplicates Z: 16 50.089 2.224 1.115 0.926 1.000 0.933 CB 1.927 16 residues pruned to eliminate duplicates Z: 13 26.010 2.005 0.667 0.872 1.000 1.000 CB 1.637 13 residues pruned to eliminate duplicates Z: 15 34.986 1.956 1.142 0.891 1.000 0.857 CB 1.604 30 residues pruned to eliminate duplicates Z: 39 30.705 2.210 0.696 0.479 0.868 0.711 CB 1.563 39 residues pruned to eliminate duplicates Z: 16 36.236 2.217 1.155 0.821 0.933 0.467 CB 1.588 16 residues pruned to eliminate duplicates Z: 15 27.131 2.123 0.736 0.843 1.000 0.643 CB 1.465 15 residues pruned to eliminate duplicates Z: 15 24.789 2.048 0.756 0.862 1.000 0.500 CB 1.353 15 residues pruned to eliminate duplicates Z: 8 18.904 2.028 0.682 0.815 1.000 0.714 CB 1.593 8 residues pruned to eliminate duplicates Z: 30 20.412 2.202 0.568 0.409 0.862 0.552 CB 1.400 30 residues pruned to eliminate duplicates Z: 14 21.481 1.791 1.130 0.842 0.923 0.769 CB 1.260 Z: 13 32.818 2.322 0.751 0.895 1.000 0.917 CB 1.670 15 residues pruned to eliminate duplicates Z: 16 15.208 2.090 0.604 0.442 0.867 0.600 CB 1.435 18 residues pruned to eliminate duplicates Z: 36 32.772 2.102 0.795 0.618 0.857 0.629 CB 1.532 36 residues pruned to eliminate duplicates Z: 8 15.739 2.158 0.841 0.844 0.714 0.429 N 1.559 8 residues pruned to eliminate duplicates Z: 9 14.382 2.060 0.617 0.774 0.875 0.875 CB 1.370 9 residues pruned to eliminate duplicates Z: 8 4.624 2.102 0.254 0.322 0.571 0.286 CB 1.411 7 residues pruned to eliminate duplicates Z: 7 5.108 1.950 0.548 0.270 0.833 0.500 CB 1.076 Z: 7 5.976 2.053 0.299 0.371 0.667 0.667 CB 1.576 7 residues pruned to eliminate duplicates Z: 26 24.913 2.106 0.557 0.661 0.920 0.760 CB 1.423 15 residues pruned to eliminate duplicates Z: 16 22.021 2.355 0.655 0.372 0.933 0.733 CB 1.793 10 residues pruned to eliminate duplicates Z: 58 38.656 2.076 0.766 0.625 0.877 0.579 CB 1.414 58 residues pruned to eliminate duplicates Z: 15 12.896 2.066 0.754 0.578 0.857 0.714 CB 1.029 15 residues pruned to eliminate duplicates Z: 42 34.670 2.239 0.761 0.480 0.854 0.488 CB 1.642 42 residues pruned to eliminate duplicates Z: 22 27.824 2.032 1.095 0.510 0.857 0.667 CB 1.647 36 residues pruned to eliminate duplicates Z: 31 24.727 2.149 0.864 0.569 0.867 0.700 CB 1.216 31 residues pruned to eliminate duplicates Z: 9 12.853 1.965 0.568 0.755 0.750 0.500 CB 1.568 9 residues pruned to eliminate duplicates Z: 16 30.937 2.325 0.932 0.745 0.867 0.733 CB 1.648 16 residues pruned to eliminate duplicates Z: 17 41.660 2.203 0.991 0.820 1.000 0.688 CA 1.799 17 residues pruned to eliminate duplicates Z: 24 13.183 1.795 0.880 0.338 0.652 0.391 CB 1.490 24 residues pruned to eliminate duplicates Z: 62 46.876 2.266 0.913 0.475 0.902 0.557 CB 1.576 64 residues pruned to eliminate duplicates Z: 47 32.010 2.054 0.753 0.520 0.913 0.587 CB 1.408 62 residues pruned to eliminate duplicates Z: 12 24.109 2.308 0.515 0.890 1.000 0.727 CB 1.496 12 residues pruned to eliminate duplicates Z: 13 29.521 2.068 1.037 0.913 0.917 0.750 CB 1.562 Z: 8 17.025 2.163 0.734 0.848 0.857 0.857 CB 1.485 8 residues pruned to eliminate duplicates Z: 10 19.954 2.193 0.459 0.864 1.000 0.889 CB 1.524 10 residues pruned to eliminate duplicates Z: 14 22.407 2.084 0.875 0.822 0.923 0.615 CB 1.304 14 residues pruned to eliminate duplicates Z: 9 23.034 2.256 1.331 0.537 1.000 0.875 CB 1.493 9 residues pruned to eliminate duplicates Z: 10 4.392 1.812 0.457 0.283 0.667 0.556 CB 1.063 Z: 32 33.022 2.162 0.999 0.588 0.871 0.581 CB 1.449 32 residues pruned to eliminate duplicates Z: 14 29.791 1.969 1.011 0.839 1.000 0.769 CA 1.559 Z: 14 18.819 1.850 0.630 0.897 0.923 0.923 CB 1.341 14 residues pruned to eliminate duplicates Z: 13 19.686 2.040 0.506 0.840 0.917 0.667 CB 1.507 13 residues pruned to eliminate duplicates Z: 51 36.083 2.087 0.866 0.543 0.860 0.520 CB 1.460 51 residues pruned to eliminate duplicates Z: 12 28.595 2.111 0.625 0.905 1.000 0.909 CB 1.789 13 residues pruned to eliminate duplicates Z: 14 19.766 1.852 0.693 0.896 0.923 0.846 CB 1.357 14 residues pruned to eliminate duplicates Z: 31 30.704 2.139 0.661 0.523 1.000 0.700 CB 1.542 31 residues pruned to eliminate duplicates Z: 8 18.380 2.035 1.042 0.842 0.857 0.571 CA 1.454 Z: 12 26.316 2.064 1.031 0.905 1.000 0.727 CB 1.347 12 residues pruned to eliminate duplicates Z: 12 17.685 2.180 0.710 0.518 0.909 0.727 CB 1.546 12 residues pruned to eliminate duplicates Z: 38 25.525 2.153 0.748 0.389 0.865 0.432 CB 1.451 52 residues pruned to eliminate duplicates Z: 15 17.969 2.118 0.824 0.484 0.929 0.643 CB 1.360 15 residues pruned to eliminate duplicates Z: 15 44.445 2.261 1.141 0.906 1.000 0.786 CB 1.745 15 residues pruned to eliminate duplicates Z: 6 3.846 1.429 0.555 0.367 0.800 0.600 N 1.116 6 residues pruned to eliminate duplicates Z: 22 18.268 2.147 0.732 0.401 0.810 0.381 CB 1.470 22 residues pruned to eliminate duplicates Z: 16 15.622 1.954 0.567 0.383 0.933 0.467 N 1.599 16 residues pruned to eliminate duplicates Z: 6 6.441 1.790 0.688 0.612 0.600 0.600 CB 1.429 6 residues pruned to eliminate duplicates Z: 14 22.182 1.903 0.904 0.880 1.000 0.923 CB 1.231 14 residues pruned to eliminate duplicates Z: 9 11.000 1.872 0.715 0.787 0.875 0.750 CB 1.075 9 residues pruned to eliminate duplicates Z: 14 19.896 1.879 1.079 0.702 0.923 0.538 CB 1.273 Z: 20 23.520 2.343 0.549 0.663 0.842 0.632 CB 1.518 20 residues pruned to eliminate duplicates Z: 14 4.014 1.853 0.274 0.210 0.538 0.462 CB 1.233 Z: 14 19.696 1.961 0.852 0.813 0.923 0.692 CB 1.241 13 residues pruned to eliminate duplicates Z: 27 19.139 1.998 0.856 0.333 0.885 0.538 CB 1.373 27 residues pruned to eliminate duplicates Z: 13 33.198 2.131 1.025 0.876 1.000 0.917 CA 1.614 14 residues pruned to eliminate duplicates Z: 9 3.921 1.606 0.822 0.312 0.625 0.500 CB 0.934 Z: 13 22.022 2.032 0.464 0.904 1.000 0.833 CB 1.523 12 residues pruned to eliminate duplicates Z: 9 9.131 1.767 0.534 0.407 1.000 0.625 N 1.314 9 residues pruned to eliminate duplicates Z: 34 20.404 2.124 0.895 0.331 0.727 0.455 CB 1.460 34 residues pruned to eliminate duplicates Z: 7 2.941 1.784 0.014 0.246 0.667 0.667 CB 1.335 Z: 69 32.900 2.015 0.774 0.478 0.838 0.515 CB 1.362 78 residues pruned to eliminate duplicates Z: 22 23.654 2.213 0.709 0.450 0.857 0.476 CB 1.677 35 residues pruned to eliminate duplicates Z: 35 17.896 1.846 0.720 0.404 0.824 0.500 CB 1.297 37 residues pruned to eliminate duplicates Z: 10 16.876 2.183 0.598 0.885 0.889 0.889 CB 1.310 10 residues pruned to eliminate duplicates Z: 13 15.909 2.035 0.653 0.795 0.917 0.833 CB 1.150 13 residues pruned to eliminate duplicates Z: 37 24.695 2.060 0.713 0.428 0.861 0.472 CB 1.459 37 residues pruned to eliminate duplicates Z: 11 8.900 1.932 0.942 0.415 0.800 0.500 CB 1.024 11 residues pruned to eliminate duplicates Z: 14 9.893 1.890 0.538 0.387 0.923 0.538 CB 1.153 14 residues pruned to eliminate duplicates Z: 12 24.102 1.961 0.676 0.922 1.000 0.909 CB 1.555 12 residues pruned to eliminate duplicates Z: 24 25.484 2.154 0.713 0.558 0.913 0.696 CB 1.491 24 residues pruned to eliminate duplicates 6 0.358 1.764 0.937 0.814 0.800 0.400 CB 0.045 ? Z: 11 18.640 2.207 0.889 0.890 1.000 1.000 CB 1.017 11 residues pruned to eliminate duplicates Z: 34 31.037 2.048 0.700 0.545 0.970 0.727 CB 1.532 34 residues pruned to eliminate duplicates Z: 6 5.605 1.701 0.537 0.642 0.800 0.600 N 1.049 Z: 10 9.745 1.723 0.874 0.409 0.889 0.778 CB 1.245 9 residues pruned to eliminate duplicates Z: 21 19.502 1.960 1.003 0.572 0.900 0.600 CB 1.151 10 residues pruned to eliminate duplicates Z: 26 34.231 2.251 1.172 0.643 0.880 0.640 CB 1.392 26 residues pruned to eliminate duplicates Z: 8 27.966 2.040 1.126 0.905 1.000 0.857 CB 1.735 8 residues pruned to eliminate duplicates Z: 13 24.449 1.969 0.761 0.910 1.000 0.917 CB 1.444 13 residues pruned to eliminate duplicates Z: 14 29.215 1.888 1.277 0.894 0.923 0.846 CB 1.464 14 residues pruned to eliminate duplicates Z: 32 33.380 2.332 0.816 0.549 0.935 0.548 CB 1.443 32 residues pruned to eliminate duplicates Z: 13 31.829 1.969 1.127 0.927 1.000 0.833 N 1.538 Z: 15 20.760 1.879 0.941 0.838 0.929 0.786 CB 1.225 15 residues pruned to eliminate duplicates Z: 12 32.185 2.200 1.107 0.922 1.000 0.545 CB 1.472 13 residues pruned to eliminate duplicates Z: 6 8.007 1.597 0.591 0.817 1.000 1.000 CA 1.070 Z: 15 27.960 2.212 0.604 0.931 1.000 0.929 CB 1.472 15 residues pruned to eliminate duplicates Z: 6 13.917 1.897 0.704 0.860 1.000 0.600 CB 1.415 Z: 11 6.924 1.812 0.407 0.264 0.800 0.700 CB 1.405 6 residues pruned to eliminate duplicates Z: 9 21.418 1.792 1.072 0.867 1.000 0.750 N 1.492 9 residues pruned to eliminate duplicates Z: 6 3.594 1.756 0.322 0.287 0.800 0.800 CB 1.100 Z: 14 18.932 1.916 0.622 0.902 0.846 0.846 CB 1.425 14 residues pruned to eliminate duplicates Z: 8 2.700 1.573 0.314 0.203 0.714 0.571 N 0.984 Z: 7 6.045 1.762 0.571 0.702 0.833 0.500 CB 0.891 Z: 11 21.435 2.157 0.769 0.861 0.900 0.800 CB 1.450 16 residues pruned to eliminate duplicates Z: 12 20.046 2.028 0.660 0.886 0.909 0.727 CB 1.425 14 residues pruned to eliminate duplicates Z: 7 9.471 1.812 0.721 0.659 0.833 0.500 N 1.283 7 residues pruned to eliminate duplicates Z: 6 6.664 2.292 0.718 0.292 0.800 0.600 CB 1.194 Z: 9 4.009 1.824 0.892 0.463 0.500 0.375 CB 0.853 Z: 6 6.776 1.769 0.895 0.796 1.000 0.800 CB 0.697 Z: 26 27.294 2.065 0.992 0.618 0.840 0.680 CB 1.413 26 residues pruned to eliminate duplicates Z: 8 21.797 2.170 0.627 0.889 1.000 0.857 CB 1.680 8 residues pruned to eliminate duplicates Z: 15 9.679 1.835 0.841 0.775 0.929 0.500 CB 0.646 Z: 7 6.991 2.001 0.498 0.542 1.000 0.833 CB 0.914 7 residues pruned to eliminate duplicates Z: 13 11.055 2.016 0.767 0.521 0.917 0.583 CB 0.957 Z: 9 9.478 1.747 1.173 0.614 0.625 0.500 CB 1.268 Z: 10 6.194 1.639 0.789 0.375 0.667 0.556 N 1.207 10 residues pruned to eliminate duplicates Z: 11 23.872 2.227 0.739 0.895 1.000 1.000 CB 1.398 11 residues pruned to eliminate duplicates Z: 12 5.990 1.773 0.792 0.305 0.545 0.364 N 1.295 12 residues pruned to eliminate duplicates Z: 13 16.285 1.832 0.467 0.893 0.917 0.833 CB 1.370 21 residues pruned to eliminate duplicates Z: 19 23.541 2.034 0.612 0.692 0.944 0.722 CB 1.503 13 residues pruned to eliminate duplicates Z: 7 3.920 1.376 0.608 0.723 0.833 0.500 CB 0.710 Z: 21 6.762 1.670 0.572 0.285 0.700 0.450 CB 1.048 21 residues pruned to eliminate duplicates Z: 14 32.730 2.003 1.067 0.833 1.000 0.769 CB 1.644 14 residues pruned to eliminate duplicates Z: 10 11.858 1.886 0.421 0.792 1.000 0.667 CB 1.142 10 residues pruned to eliminate duplicates Z: 7 2.690 1.481 1.202 0.315 0.500 0.333 CB 0.826 Z: 11 20.345 2.200 0.524 0.695 1.000 0.900 CB 1.606 11 residues pruned to eliminate duplicates Z: 25 25.842 2.195 0.757 0.645 0.917 0.708 CB 1.303 29 residues pruned to eliminate duplicates Z: 12 20.017 2.036 0.525 0.865 1.000 0.636 CB 1.424 12 residues pruned to eliminate duplicates Z: 25 18.351 2.030 0.819 0.371 0.833 0.500 CB 1.398 25 residues pruned to eliminate duplicates Z: 15 9.814 1.887 0.613 0.377 0.714 0.429 CB 1.375 15 residues pruned to eliminate duplicates Z: 31 25.862 2.126 0.841 0.420 0.867 0.333 CB 1.513 31 residues pruned to eliminate duplicates Z: 7 8.559 2.134 1.019 0.858 1.000 0.833 CB 0.597 7 residues pruned to eliminate duplicates Z: 12 21.534 2.075 0.872 0.868 1.000 0.455 CB 1.222 12 residues pruned to eliminate duplicates Z: 13 17.074 1.931 0.650 0.801 1.000 0.583 CB 1.189 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 16.093 2.073 0.744 0.781 0.900 0.300 CB 1.221 11 residues pruned to eliminate duplicates Z: 16 22.443 2.146 0.534 0.750 1.000 0.800 CB 1.408 16 residues pruned to eliminate duplicates Z: 28 21.742 2.193 0.437 0.533 0.926 0.630 CB 1.388 28 residues pruned to eliminate duplicates Z: 12 15.613 1.982 0.984 0.498 0.818 0.636 CB 1.466 12 residues pruned to eliminate duplicates Z: 53 35.615 2.222 0.806 0.493 0.885 0.442 CB 1.401 53 residues pruned to eliminate duplicates Z: 71 46.692 2.270 0.819 0.505 0.857 0.500 CB 1.570 71 residues pruned to eliminate duplicates Z: 15 27.188 2.310 0.859 0.711 0.857 0.500 CB 1.630 15 residues pruned to eliminate duplicates Z: 17 28.800 2.326 0.749 0.731 0.938 0.625 CB 1.534 17 residues pruned to eliminate duplicates Z: 19 29.782 2.221 0.934 0.653 0.889 0.556 CB 1.595 19 residues pruned to eliminate duplicates Z: 24 24.906 2.267 0.724 0.617 0.870 0.478 CB 1.368 24 residues pruned to eliminate duplicates Z: 13 21.357 2.216 0.526 0.902 1.000 0.750 CB 1.300 13 residues pruned to eliminate duplicates Z: 56 44.207 2.322 0.910 0.503 0.855 0.545 CB 1.569 56 residues pruned to eliminate duplicates Z: 65 33.932 2.226 0.769 0.453 0.859 0.453 CB 1.314 65 residues pruned to eliminate duplicates Z: 24 21.467 2.158 0.733 0.537 0.826 0.522 CB 1.396 24 residues pruned to eliminate duplicates Z: 52 46.053 2.326 0.954 0.603 0.882 0.647 CB 1.458 62 residues pruned to eliminate duplicates Z: 6 6.979 1.858 0.829 0.355 0.800 0.600 CB 1.343 6 residues pruned to eliminate duplicates Z: 61 41.103 2.227 0.873 0.488 0.850 0.600 CB 1.515 61 residues pruned to eliminate duplicates Z: 57 43.892 2.281 0.968 0.562 0.875 0.625 CB 1.406 53 residues pruned to eliminate duplicates Z: 7 4.543 1.553 1.190 0.397 0.667 0.167 O 0.912 7 residues pruned to eliminate duplicates Z: 16 44.796 2.328 1.450 0.810 0.867 0.667 CB 1.787 16 residues pruned to eliminate duplicates Z: 17 34.234 2.380 1.217 0.700 0.750 0.688 CB 1.803 17 residues pruned to eliminate duplicates Z: 59 37.887 2.291 0.608 0.521 0.897 0.603 CB 1.475 59 residues pruned to eliminate duplicates Z: 33 32.580 2.306 0.832 0.509 0.938 0.688 CB 1.442 33 residues pruned to eliminate duplicates Z: 20 34.642 2.312 0.927 0.670 0.895 0.684 CB 1.704 20 residues pruned to eliminate duplicates Z: 16 40.628 2.357 0.956 0.845 1.000 0.867 CB 1.692 16 residues pruned to eliminate duplicates Z: 17 46.711 2.374 1.118 0.761 1.000 0.812 CB 1.841 17 residues pruned to eliminate duplicates Z: 25 37.594 2.283 1.034 0.679 0.917 0.792 CB 1.530 25 residues pruned to eliminate duplicates Z: 17 38.843 2.350 0.974 0.779 0.938 0.812 CB 1.746 17 residues pruned to eliminate duplicates Z: 14 52.741 2.439 1.303 0.939 1.000 1.000 CB 1.810 14 residues pruned to eliminate duplicates Z: 14 40.262 2.386 1.402 0.864 0.923 0.462 CB 1.548 14 residues pruned to eliminate duplicates Z: 36 41.058 2.310 1.028 0.522 0.886 0.714 CB 1.636 36 residues pruned to eliminate duplicates Z: 33 34.271 2.241 0.954 0.490 0.938 0.562 CB 1.490 33 residues pruned to eliminate duplicates Z: 99 44.378 2.183 0.745 0.487 0.827 0.582 CB 1.443 84 residues pruned to eliminate duplicates Z: 18 36.402 2.183 1.090 0.721 0.941 0.706 CB 1.684 18 residues pruned to eliminate duplicates Z: 35 37.901 2.251 0.974 0.527 0.882 0.618 CB 1.615 35 residues pruned to eliminate duplicates Z: 30 31.395 2.298 1.000 0.470 0.828 0.414 CB 1.580 30 residues pruned to eliminate duplicates Z: 19 15.986 2.266 0.560 0.298 0.889 0.556 CB 1.503 19 residues pruned to eliminate duplicates Z: 22 19.705 2.216 0.631 0.351 0.905 0.524 CB 1.545 22 residues pruned to eliminate duplicates Z: 29 21.201 2.202 0.698 0.245 0.857 0.429 CB 1.678 29 residues pruned to eliminate duplicates Z: 36 21.219 2.269 0.606 0.371 0.771 0.486 CB 1.465 36 residues pruned to eliminate duplicates Z: 33 40.182 2.349 0.910 0.504 0.875 0.688 CB 1.802 33 residues pruned to eliminate duplicates Z: 33 34.202 2.309 0.889 0.457 0.844 0.594 CB 1.716 33 residues pruned to eliminate duplicates Z: 21 14.413 2.254 0.658 0.294 0.800 0.350 CB 1.358 21 residues pruned to eliminate duplicates Z: 21 21.224 2.094 0.905 0.292 0.900 0.550 CB 1.668 21 residues pruned to eliminate duplicates Z: 8 10.804 2.318 0.525 0.265 0.857 0.429 CB 1.762 8 residues pruned to eliminate duplicates Z: 20 21.195 2.250 0.875 0.292 0.842 0.474 CB 1.728 20 residues pruned to eliminate duplicates Z: 10 8.063 2.213 0.507 0.257 0.667 0.556 CB 1.597 10 residues pruned to eliminate duplicates Z: 9 6.715 2.220 0.431 0.271 0.750 0.375 CB 1.293 9 residues pruned to eliminate duplicates Z: 28 23.987 2.165 0.783 0.312 0.889 0.593 CB 1.658 28 residues pruned to eliminate duplicates Z: 32 19.632 2.201 0.504 0.320 0.839 0.452 CB 1.548 32 residues pruned to eliminate duplicates Z: 12 31.979 2.200 0.985 0.785 1.000 0.727 CB 1.719 21 residues pruned to eliminate duplicates Z: 15 22.354 1.871 1.269 0.696 0.857 0.643 CA 1.372 13 residues pruned to eliminate duplicates Z: 14 28.092 1.973 1.238 0.864 0.923 0.923 CB 1.402 16 residues pruned to eliminate duplicates Z: 16 26.808 1.857 1.208 0.819 0.933 0.600 CB 1.371 14 residues pruned to eliminate duplicates Z: 14 29.136 2.067 0.852 0.754 1.000 0.538 CB 1.683 14 residues pruned to eliminate duplicates Z: 13 26.364 2.202 1.095 0.686 0.917 0.583 CB 1.517 11 residues pruned to eliminate duplicates Z: 13 33.426 2.078 1.369 0.853 1.000 0.833 CB 1.449 16 residues pruned to eliminate duplicates Z: 13 19.771 1.889 1.308 0.830 0.833 0.500 CB 1.181 13 residues pruned to eliminate duplicates Z: 32 26.044 2.157 0.713 0.444 0.839 0.452 CB 1.599 45 residues pruned to eliminate duplicates Z: 24 27.480 2.117 0.932 0.585 0.870 0.348 CB 1.485 24 residues pruned to eliminate duplicates Z: 30 31.521 2.253 1.010 0.483 0.793 0.448 CB 1.658 30 residues pruned to eliminate duplicates Z: 21 20.519 2.185 0.964 0.496 0.750 0.350 CB 1.431 21 residues pruned to eliminate duplicates Z: 31 29.826 2.191 0.847 0.466 0.967 0.467 CB 1.441 31 residues pruned to eliminate duplicates Z: 26 24.643 2.215 0.960 0.364 0.840 0.480 CB 1.565 26 residues pruned to eliminate duplicates Z: 26 29.879 2.224 0.766 0.514 0.960 0.640 CB 1.562 26 residues pruned to eliminate duplicates Z: 21 20.462 2.243 0.767 0.510 0.800 0.400 CB 1.428 21 residues pruned to eliminate duplicates Z: 36 40.960 2.288 0.884 0.584 0.886 0.600 CB 1.673 36 residues pruned to eliminate duplicates Z: 18 20.578 2.152 0.846 0.392 0.882 0.647 CB 1.595 18 residues pruned to eliminate duplicates Z: 32 26.886 2.203 0.759 0.462 0.839 0.484 CB 1.544 32 residues pruned to eliminate duplicates Z: 21 19.420 2.127 0.728 0.400 0.800 0.450 CB 1.641 21 residues pruned to eliminate duplicates Z: 46 43.520 2.289 0.812 0.572 0.911 0.667 CB 1.602 46 residues pruned to eliminate duplicates Z: 20 18.871 2.118 0.740 0.311 0.895 0.421 CB 1.619 20 residues pruned to eliminate duplicates Z: 26 28.258 2.255 0.840 0.467 0.880 0.520 CB 1.601 26 residues pruned to eliminate duplicates Z: 26 27.732 2.256 0.609 0.474 0.920 0.480 CB 1.706 26 residues pruned to eliminate duplicates Z: 26 26.333 2.233 0.792 0.424 0.920 0.360 CB 1.549 26 residues pruned to eliminate duplicates Z: 25 26.803 2.292 0.888 0.477 0.792 0.292 CB 1.635 25 residues pruned to eliminate duplicates Z: 35 20.268 2.128 0.629 0.355 0.853 0.471 CB 1.375 35 residues pruned to eliminate duplicates Z: 10 5.004 1.792 0.532 0.196 0.889 0.333 CB 0.983 Z: 14 23.528 2.248 0.500 0.901 1.000 0.923 CB 1.381 14 residues pruned to eliminate duplicates Z: 58 43.401 2.130 0.787 0.590 0.912 0.632 CB 1.519 107 residues pruned to eliminate duplicates Z: 26 29.271 2.089 0.541 0.658 1.000 0.640 CB 1.570 Z: 13 26.969 2.343 0.567 0.874 1.000 0.917 CB 1.543 16 residues pruned to eliminate duplicates Z: 13 24.860 2.315 0.467 0.905 1.000 0.833 CB 1.503 13 residues pruned to eliminate duplicates Z: 25 31.665 2.195 0.557 0.688 1.000 0.625 CB 1.592 23 residues pruned to eliminate duplicates Z: 14 18.157 2.239 0.420 0.899 0.923 0.846 CB 1.226 14 residues pruned to eliminate duplicates Z: 54 42.398 2.164 0.683 0.618 0.925 0.604 CB 1.548 79 residues pruned to eliminate duplicates Z: 60 47.677 2.142 0.950 0.616 0.898 0.559 CB 1.482 60 residues pruned to eliminate duplicates Z: 50 42.225 2.167 0.812 0.621 0.959 0.673 CB 1.429 50 residues pruned to eliminate duplicates Z: 7 12.084 2.272 0.514 0.511 1.000 0.833 CB 1.418 9 residues pruned to eliminate duplicates Z: 11 26.605 2.326 0.717 0.850 1.000 0.900 CB 1.561 8 residues pruned to eliminate duplicates Z: 18 27.710 2.157 0.671 0.857 0.941 0.765 CB 1.461 11 residues pruned to eliminate duplicates Z: 6 7.305 1.622 0.939 0.458 0.800 0.600 C 1.355 6 residues pruned to eliminate duplicates Z: 36 24.106 2.109 0.778 0.661 0.886 0.686 CB 1.057 23 residues pruned to eliminate duplicates Z: 14 24.189 2.196 0.761 0.770 1.000 0.769 CB 1.366 14 residues pruned to eliminate duplicates Z: 16 15.822 2.034 0.602 0.623 0.867 0.667 CB 1.288 16 residues pruned to eliminate duplicates Z: 47 28.759 2.112 0.607 0.590 0.978 0.717 CB 1.172 47 residues pruned to eliminate duplicates Z: 12 21.796 2.047 0.912 0.872 0.909 0.818 CB 1.346 12 residues pruned to eliminate duplicates Z: 24 18.254 2.054 0.733 0.604 0.870 0.696 CB 1.114 24 residues pruned to eliminate duplicates Z: 33 24.973 2.192 0.644 0.520 0.875 0.594 CB 1.372 33 residues pruned to eliminate duplicates Z: 36 23.248 2.004 0.621 0.531 0.886 0.514 CB 1.325 36 residues pruned to eliminate duplicates Z: 26 17.619 2.002 0.601 0.574 0.880 0.440 CB 1.163 26 residues pruned to eliminate duplicates Z: 24 16.349 2.001 0.657 0.471 0.826 0.478 CB 1.282 24 residues pruned to eliminate duplicates Z: 63 32.881 2.162 0.604 0.497 0.903 0.661 CB 1.337 63 residues pruned to eliminate duplicates Z: 33 23.653 2.169 0.716 0.562 0.906 0.531 CB 1.167 33 residues pruned to eliminate duplicates Z: 52 37.901 2.185 0.797 0.564 0.902 0.588 CB 1.409 52 residues pruned to eliminate duplicates Z: 22 26.547 2.248 0.950 0.641 0.905 0.619 CB 1.280 22 residues pruned to eliminate duplicates Z: 34 25.288 2.151 0.739 0.534 0.939 0.636 CB 1.212 34 residues pruned to eliminate duplicates Z: 24 25.141 2.234 0.789 0.580 0.957 0.696 CB 1.270 24 residues pruned to eliminate duplicates Z: 34 28.219 2.194 0.771 0.545 0.909 0.697 CB 1.331 34 residues pruned to eliminate duplicates Z: 21 17.378 2.148 0.818 0.619 0.700 0.300 CB 1.270 21 residues pruned to eliminate duplicates Z: 21 27.972 2.275 0.828 0.655 0.950 0.700 CB 1.370 21 residues pruned to eliminate duplicates Z: 33 27.289 2.169 0.760 0.582 0.938 0.500 CB 1.246 33 residues pruned to eliminate duplicates Z: 25 21.455 2.177 0.649 0.568 0.875 0.708 CB 1.306 25 residues pruned to eliminate duplicates Z: 27 20.242 2.153 0.703 0.522 0.885 0.500 CB 1.198 27 residues pruned to eliminate duplicates Z: 74 42.435 2.191 0.784 0.569 0.890 0.740 CB 1.335 75 residues pruned to eliminate duplicates Z: 6 7.674 1.823 0.868 0.491 1.000 0.800 CB 1.016 6 residues pruned to eliminate duplicates Z: 30 30.823 2.244 0.775 0.534 0.931 0.690 CB 1.492 30 residues pruned to eliminate duplicates Z: 40 33.134 2.195 0.716 0.493 0.923 0.667 CB 1.536 40 residues pruned to eliminate duplicates Z: 63 40.044 2.161 0.831 0.544 0.919 0.726 CB 1.339 63 residues pruned to eliminate duplicates Z: 50 36.194 2.204 0.738 0.515 0.918 0.714 CB 1.449 50 residues pruned to eliminate duplicates Z: 31 35.063 2.200 0.881 0.528 0.967 0.733 CB 1.557 31 residues pruned to eliminate duplicates Z: 31 33.415 2.168 0.711 0.565 0.967 0.633 CB 1.598 31 residues pruned to eliminate duplicates Z: 29 30.470 2.188 0.849 0.533 0.929 0.679 CB 1.484 29 residues pruned to eliminate duplicates Z: 31 21.275 2.217 0.911 0.441 0.767 0.600 CB 1.271 31 residues pruned to eliminate duplicates Z: 65 36.018 2.137 0.722 0.515 0.891 0.656 CB 1.353 65 residues pruned to eliminate duplicates Z: 53 42.489 2.170 0.832 0.587 0.962 0.673 CB 1.419 53 residues pruned to eliminate duplicates Z: 50 44.855 2.248 0.851 0.601 0.939 0.796 CB 1.491 50 residues pruned to eliminate duplicates Z: 30 34.699 2.200 0.738 0.565 0.966 0.862 CB 1.639 30 residues pruned to eliminate duplicates Z: 52 41.924 2.183 0.870 0.588 0.922 0.686 CB 1.435 52 residues pruned to eliminate duplicates Z: 23 30.237 2.314 0.718 0.509 0.955 0.818 CB 1.683 23 residues pruned to eliminate duplicates Z: 26 28.084 2.189 0.712 0.477 0.920 0.720 CB 1.667 26 residues pruned to eliminate duplicates Z: 36 32.079 2.259 0.709 0.450 0.943 0.657 CB 1.568 36 residues pruned to eliminate duplicates Z: 30 36.463 2.189 0.730 0.583 1.000 0.793 CB 1.651 30 residues pruned to eliminate duplicates Z: 31 32.497 2.161 0.678 0.545 1.000 0.800 CB 1.566 31 residues pruned to eliminate duplicates Z: 29 35.756 2.253 0.801 0.563 0.964 0.893 CB 1.625 29 residues pruned to eliminate duplicates Z: 54 39.337 2.200 0.818 0.547 0.925 0.736 CB 1.396 54 residues pruned to eliminate duplicates Z: 78 41.156 2.126 0.716 0.558 0.896 0.740 CB 1.356 76 residues pruned to eliminate duplicates Z: 10 18.134 1.911 0.635 0.907 1.000 1.000 CB 1.375 10 residues pruned to eliminate duplicates Z: 30 35.744 2.227 0.735 0.551 1.000 0.793 CB 1.635 30 residues pruned to eliminate duplicates Z: 50 37.813 2.224 0.749 0.544 0.918 0.673 CB 1.448 50 residues pruned to eliminate duplicates Z: 51 34.594 2.170 0.783 0.512 0.880 0.660 CB 1.420 51 residues pruned to eliminate duplicates Z: 53 38.862 2.178 0.760 0.553 0.942 0.654 CB 1.417 53 residues pruned to eliminate duplicates Z: 26 22.835 2.128 0.819 0.443 0.800 0.600 CB 1.564 26 residues pruned to eliminate duplicates Z: 47 29.255 2.138 0.729 0.462 0.826 0.696 CB 1.468 47 residues pruned to eliminate duplicates Z: 9 3.567 1.623 0.334 0.328 0.625 0.250 N 1.125 9 residues pruned to eliminate duplicates Z: 47 39.646 2.145 0.840 0.522 0.935 0.783 CB 1.550 47 residues pruned to eliminate duplicates Z: 35 27.767 2.106 0.763 0.483 0.882 0.471 CB 1.479 35 residues pruned to eliminate duplicates Z: 40 32.738 2.104 0.816 0.579 0.846 0.692 CB 1.502 40 residues pruned to eliminate duplicates Z: 15 13.497 1.975 0.480 0.596 0.857 0.429 CB 1.314 15 residues pruned to eliminate duplicates Z: 19 12.084 1.843 0.836 0.527 0.722 0.556 CB 1.135 19 residues pruned to eliminate duplicates Z: 23 20.656 2.017 0.703 0.547 0.864 0.591 CB 1.419 23 residues pruned to eliminate duplicates Z: 40 31.960 2.088 0.889 0.489 0.872 0.564 CB 1.504 40 residues pruned to eliminate duplicates Z: 38 35.181 2.106 0.830 0.667 0.865 0.622 CB 1.486 38 residues pruned to eliminate duplicates Z: 36 33.876 2.071 0.930 0.553 0.857 0.457 CB 1.588 36 residues pruned to eliminate duplicates Z: 22 24.711 2.061 0.840 0.586 0.857 0.667 CB 1.528 22 residues pruned to eliminate duplicates Z: 24 24.215 1.867 1.036 0.544 0.870 0.522 CB 1.462 24 residues pruned to eliminate duplicates Z: 23 19.160 1.954 0.760 0.519 0.773 0.545 N 1.508 23 residues pruned to eliminate duplicates Z: 40 38.443 2.098 0.884 0.672 0.923 0.667 CB 1.440 40 residues pruned to eliminate duplicates Z: 36 33.275 2.087 0.719 0.541 0.914 0.514 CB 1.648 36 residues pruned to eliminate duplicates Z: 36 31.551 2.092 0.837 0.621 0.886 0.600 CB 1.398 36 residues pruned to eliminate duplicates Z: 28 33.105 2.120 0.835 0.657 0.926 0.704 CB 1.529 28 residues pruned to eliminate duplicates Z: 36 29.099 2.101 0.799 0.621 0.886 0.686 CB 1.311 36 residues pruned to eliminate duplicates Z: 37 33.201 2.142 0.878 0.574 0.861 0.667 CB 1.487 37 residues pruned to eliminate duplicates Z: 21 21.547 2.085 1.082 0.411 0.800 0.550 CB 1.523 21 residues pruned to eliminate duplicates Z: 26 34.989 2.154 0.886 0.607 0.960 0.680 CB 1.621 26 residues pruned to eliminate duplicates Z: 15 19.229 2.154 0.609 0.683 0.929 0.714 CB 1.350 Z: 13 33.486 2.100 0.842 0.892 1.000 1.000 CB 1.795 15 residues pruned to eliminate duplicates Z: 15 25.951 1.905 0.736 0.845 1.000 0.857 N 1.559 15 residues pruned to eliminate duplicates Z: 53 40.179 2.119 0.884 0.576 0.904 0.615 CB 1.435 66 residues pruned to eliminate duplicates Z: 62 34.407 2.096 0.636 0.539 0.869 0.574 CB 1.423 80 residues pruned to eliminate duplicates Z: 53 32.666 2.053 0.814 0.540 0.846 0.577 CB 1.382 53 residues pruned to eliminate duplicates Z: 61 36.661 2.024 0.905 0.508 0.883 0.583 CB 1.379 61 residues pruned to eliminate duplicates Z: 33 32.696 2.100 0.893 0.584 0.938 0.594 CB 1.430 33 residues pruned to eliminate duplicates Z: 47 29.279 2.033 0.810 0.543 0.848 0.478 CB 1.326 47 residues pruned to eliminate duplicates Z: 43 29.997 2.059 0.818 0.449 0.857 0.571 CB 1.521 43 residues pruned to eliminate duplicates Z: 29 31.876 2.030 1.048 0.569 0.964 0.571 CB 1.406 29 residues pruned to eliminate duplicates Z: 18 17.663 1.982 0.737 0.405 0.941 0.529 CB 1.461 Z: 7 8.955 1.816 0.696 0.523 0.833 0.500 N 1.392 7 residues pruned to eliminate duplicates Z: 53 37.824 2.045 0.827 0.575 0.923 0.615 CB 1.415 80 residues pruned to eliminate duplicates Z: 42 30.871 2.079 0.701 0.507 0.878 0.512 CB 1.542 42 residues pruned to eliminate duplicates Z: 11 6.203 1.845 0.349 0.319 0.700 0.300 CB 1.376 Z: 6 12.355 1.894 1.206 0.473 0.800 0.400 N 1.700 9 residues pruned to eliminate duplicates Z: 7 14.454 1.765 0.680 0.833 1.000 1.000 CB 1.492 6 residues pruned to eliminate duplicates Z: 6 12.020 1.916 0.994 0.692 0.800 0.800 O 1.476 6 residues pruned to eliminate duplicates Z: 16 14.634 2.033 0.824 0.445 0.867 0.667 CB 1.244 23 residues pruned to eliminate duplicates Z: 17 15.171 2.054 0.750 0.408 0.875 0.562 CB 1.328 17 residues pruned to eliminate duplicates Z: 29 15.731 1.861 0.801 0.345 0.857 0.464 CB 1.226 29 residues pruned to eliminate duplicates Z: 24 12.028 1.901 0.714 0.337 0.739 0.565 CB 1.243 24 residues pruned to eliminate duplicates Z: 20 15.668 2.004 0.878 0.353 0.842 0.316 CB 1.329 20 residues pruned to eliminate duplicates Z: 24 13.072 1.912 0.671 0.341 0.870 0.522 CB 1.167 24 residues pruned to eliminate duplicates Z: 15 16.925 2.073 0.638 0.483 0.929 0.500 CB 1.460 15 residues pruned to eliminate duplicates Z: 14 18.946 2.113 0.622 0.537 0.923 0.692 CB 1.601 14 residues pruned to eliminate duplicates Z: 16 16.883 2.068 0.736 0.386 0.867 0.667 CB 1.581 16 residues pruned to eliminate duplicates Z: 14 19.056 2.103 0.754 0.449 0.923 0.538 CB 1.635 14 residues pruned to eliminate duplicates Z: 16 13.272 1.992 0.575 0.633 0.800 0.600 CB 1.205 16 residues pruned to eliminate duplicates Z: 14 18.193 2.061 0.755 0.720 1.000 0.692 CB 1.143 16 residues pruned to eliminate duplicates Z: 11 19.688 2.154 0.678 0.851 0.900 0.700 CB 1.416 11 residues pruned to eliminate duplicates Z: 12 21.287 2.135 0.957 0.770 0.909 0.727 CB 1.331 11 residues pruned to eliminate duplicates Z: 12 22.982 2.052 0.862 0.876 0.909 0.545 CB 1.449 12 residues pruned to eliminate duplicates Z: 12 25.383 2.088 0.816 0.890 1.000 0.364 CB 1.452 12 residues pruned to eliminate duplicates Z: 12 20.619 2.149 0.701 0.798 1.000 0.545 CB 1.310 12 residues pruned to eliminate duplicates Z: 20 17.114 1.914 0.766 0.558 0.895 0.474 CB 1.226 20 residues pruned to eliminate duplicates Z: 12 26.212 2.163 1.053 0.823 1.000 0.727 CB 1.345 12 residues pruned to eliminate duplicates Z: 16 16.134 1.978 0.856 0.579 0.733 0.333 CB 1.434 16 residues pruned to eliminate duplicates Z: 11 16.632 1.927 0.450 0.898 0.900 0.800 CB 1.496 11 residues pruned to eliminate duplicates Z: 63 44.720 2.114 0.679 0.656 0.952 0.677 CB 1.455 71 residues pruned to eliminate duplicates Z: 38 28.337 1.986 0.730 0.551 0.892 0.676 CB 1.446 38 residues pruned to eliminate duplicates Z: 54 40.100 2.100 0.723 0.607 0.943 0.660 CB 1.458 54 residues pruned to eliminate duplicates 214 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 54 D: 147 CC for partial structure against native data = 30.16 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.803, Connect. = 0.702 for dens.mod. cycle 1 = 0.300, Contrast = 0.938, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 1.088, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 1.112, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 1.130, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 1.132, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 1.135, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 1.132, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 1.129, Connect. = 0.769 for dens.mod. cycle 9 = 0.300, Contrast = 1.123, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1586 peaks > 0.5 sigma used to seed fragment search Space for about 779 unique residues taking solvent into account 280 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 42.631 2.252 1.088 0.881 0.933 0.933 CB 1.816 B: 17 38.184 2.155 0.915 0.855 1.000 0.750 CB 1.708 17 residues pruned to eliminate duplicates C: 13 30.391 2.314 0.708 0.908 1.000 0.583 CB 1.577 D: 21 23.624 2.364 0.535 0.654 0.900 0.650 CB 1.402 21 residues pruned to eliminate duplicates E: 14 14.373 1.977 0.553 0.837 0.923 0.692 CB 1.051 F: 13 34.318 2.241 0.887 0.884 1.000 0.667 CB 1.692 12 residues pruned to eliminate duplicates G: 14 34.741 2.196 1.058 0.869 1.000 0.769 CB 1.558 14 residues pruned to eliminate duplicates H: 12 45.762 2.265 1.373 0.930 1.000 0.909 CB 1.795 14 residues pruned to eliminate duplicates I: 59 33.850 2.201 0.629 0.538 0.862 0.655 CB 1.385 14 residues pruned to eliminate duplicates J: 16 46.271 2.225 1.276 0.919 0.933 0.733 CB 1.782 16 residues pruned to eliminate duplicates K: 14 6.053 1.803 0.533 0.233 0.769 0.385 CB 1.077 L: 21 18.851 2.172 0.612 0.339 0.850 0.450 CB 1.688 M: 25 26.065 2.112 0.857 0.556 0.875 0.625 CB 1.469 N: 30 25.541 2.135 0.733 0.523 0.862 0.448 CB 1.454 27 residues pruned to eliminate duplicates O: 15 40.321 2.159 1.383 0.898 0.929 0.571 N 1.614 15 residues pruned to eliminate duplicates P: 7 14.293 1.813 1.277 0.655 1.000 0.667 N 1.224 7 residues pruned to eliminate duplicates Q: 13 27.464 2.094 0.831 0.885 1.000 0.917 CB 1.493 20 residues pruned to eliminate duplicates R: 33 26.151 2.142 0.603 0.504 0.906 0.625 CB 1.479 33 residues pruned to eliminate duplicates S: 77 46.566 2.171 0.807 0.567 0.895 0.697 CB 1.427 77 residues pruned to eliminate duplicates T: 16 50.464 2.297 1.267 0.930 0.933 0.800 CB 1.875 16 residues pruned to eliminate duplicates U: 23 28.562 2.133 0.759 0.632 0.909 0.636 CB 1.577 23 residues pruned to eliminate duplicates V: 15 47.394 2.389 1.065 0.932 1.000 0.929 CB 1.793 15 residues pruned to eliminate duplicates W: 15 39.798 2.265 0.859 0.902 1.000 0.857 CA 1.802 15 residues pruned to eliminate duplicates X: 9 15.250 1.994 0.757 0.857 1.000 0.875 CB 1.134 Y: 9 22.395 1.929 0.911 0.850 1.000 0.625 CB 1.591 9 residues pruned to eliminate duplicates Z: 15 21.420 2.162 0.567 0.838 0.929 0.786 CB 1.360 15 residues pruned to eliminate duplicates Z: 14 27.192 2.270 0.825 0.648 1.000 0.846 CB 1.586 18 residues pruned to eliminate duplicates Z: 14 19.932 1.951 0.735 0.819 0.923 0.846 CB 1.342 14 residues pruned to eliminate duplicates Z: 29 29.272 2.239 0.691 0.528 0.929 0.821 CB 1.530 29 residues pruned to eliminate duplicates Z: 15 41.604 2.275 1.062 0.939 1.000 1.000 CB 1.647 15 residues pruned to eliminate duplicates Z: 15 43.304 2.292 1.212 0.900 1.000 1.000 CB 1.630 15 residues pruned to eliminate duplicates Z: 10 16.997 1.992 0.454 0.881 1.000 0.889 CB 1.415 10 residues pruned to eliminate duplicates Z: 26 30.350 2.224 0.945 0.506 0.920 0.600 CB 1.517 26 residues pruned to eliminate duplicates Z: 9 16.001 2.054 0.298 0.889 1.000 1.000 CB 1.528 9 residues pruned to eliminate duplicates Z: 19 14.659 1.896 0.653 0.560 0.889 0.667 CB 1.171 28 residues pruned to eliminate duplicates Z: 23 17.372 2.133 0.385 0.588 0.864 0.636 CB 1.334 23 residues pruned to eliminate duplicates Z: 14 26.775 2.299 0.434 0.901 0.923 0.692 CB 1.741 14 residues pruned to eliminate duplicates Z: 14 25.273 1.993 1.209 0.885 1.000 0.538 CB 1.150 14 residues pruned to eliminate duplicates Z: 13 25.836 1.959 0.686 0.921 1.000 0.917 CB 1.589 13 residues pruned to eliminate duplicates Z: 12 27.600 2.055 0.802 0.903 1.000 0.818 CA 1.601 12 residues pruned to eliminate duplicates Z: 9 7.816 1.893 0.386 0.523 0.875 0.625 CB 1.177 Z: 40 29.398 2.200 0.541 0.464 0.949 0.590 CB 1.518 40 residues pruned to eliminate duplicates Z: 60 27.754 2.166 0.591 0.431 0.881 0.593 CB 1.277 49 residues pruned to eliminate duplicates Z: 12 20.728 2.082 0.589 0.842 1.000 0.818 CB 1.408 Z: 28 32.356 2.273 0.682 0.581 0.963 0.815 CB 1.565 28 residues pruned to eliminate duplicates Z: 17 6.574 1.800 0.590 0.218 0.812 0.375 CB 0.985 9 residues pruned to eliminate duplicates Z: 6 7.079 1.945 0.526 0.704 0.800 0.600 CB 1.107 6 residues pruned to eliminate duplicates Z: 6 6.487 1.910 0.243 0.502 0.800 0.600 CB 1.523 6 residues pruned to eliminate duplicates Z: 17 44.227 2.186 1.052 0.932 1.000 0.875 N 1.721 17 residues pruned to eliminate duplicates Z: 13 21.162 1.909 0.668 0.900 1.000 0.833 CA 1.370 13 residues pruned to eliminate duplicates Z: 11 30.512 2.332 0.823 0.899 1.000 0.900 CB 1.622 24 residues pruned to eliminate duplicates Z: 14 23.706 1.908 0.774 0.896 1.000 1.000 CB 1.393 14 residues pruned to eliminate duplicates Z: 29 21.922 2.169 0.635 0.439 0.893 0.536 CB 1.394 29 residues pruned to eliminate duplicates Z: 27 9.593 1.926 0.502 0.335 0.769 0.538 CB 1.012 10 residues pruned to eliminate duplicates Z: 17 12.711 1.825 0.457 0.470 0.875 0.625 CB 1.407 Z: 12 20.624 2.048 0.511 0.840 1.000 0.636 CB 1.500 12 residues pruned to eliminate duplicates Z: 29 26.986 2.221 0.889 0.426 0.857 0.536 CB 1.531 29 residues pruned to eliminate duplicates Z: 27 23.069 2.178 0.653 0.537 0.962 0.654 CB 1.261 27 residues pruned to eliminate duplicates Z: 17 18.632 2.364 0.273 0.732 0.875 0.688 CB 1.436 12 residues pruned to eliminate duplicates Z: 8 14.966 1.841 0.865 0.859 0.857 0.714 CB 1.414 8 residues pruned to eliminate duplicates Z: 13 19.332 2.093 0.760 0.815 0.917 0.500 CB 1.257 13 residues pruned to eliminate duplicates Z: 15 58.206 2.377 1.495 0.924 1.000 0.643 CB 1.842 15 residues pruned to eliminate duplicates Z: 15 23.953 1.908 0.960 0.844 0.929 0.643 CB 1.372 15 residues pruned to eliminate duplicates Z: 38 35.880 2.255 0.845 0.522 0.919 0.622 CB 1.510 23 residues pruned to eliminate duplicates Z: 12 12.943 1.968 0.751 0.386 0.727 0.455 CB 1.757 12 residues pruned to eliminate duplicates Z: 12 22.354 2.177 0.689 0.809 0.909 0.727 CB 1.540 12 residues pruned to eliminate duplicates Z: 13 25.968 1.953 0.916 0.906 1.000 0.833 CB 1.424 Z: 14 19.806 1.894 0.810 0.896 1.000 0.846 CB 1.147 14 residues pruned to eliminate duplicates Z: 17 33.451 2.324 0.966 0.765 0.875 0.750 CB 1.653 17 residues pruned to eliminate duplicates Z: 14 22.347 1.944 0.863 0.875 1.000 0.923 CB 1.245 14 residues pruned to eliminate duplicates Z: 9 7.304 1.984 0.862 0.423 0.750 0.375 CB 1.010 9 residues pruned to eliminate duplicates Z: 13 19.235 2.195 1.022 0.475 0.833 0.500 CB 1.540 13 residues pruned to eliminate duplicates Z: 21 14.037 1.979 0.622 0.412 0.750 0.500 CB 1.429 21 residues pruned to eliminate duplicates Z: 27 20.805 2.064 0.699 0.496 0.769 0.654 CB 1.519 27 residues pruned to eliminate duplicates Z: 9 12.737 1.950 0.671 0.847 0.875 0.750 CB 1.172 Z: 9 6.872 1.615 0.359 0.451 1.000 0.625 N 1.164 Z: 17 14.696 1.944 0.768 0.405 0.812 0.500 CB 1.454 10 residues pruned to eliminate duplicates Z: 14 14.939 1.971 0.646 0.443 0.846 0.769 N 1.601 14 residues pruned to eliminate duplicates Z: 24 17.270 2.132 0.556 0.597 0.826 0.739 CB 1.198 30 residues pruned to eliminate duplicates Z: 14 23.527 1.945 0.586 0.900 1.000 0.846 CB 1.511 14 residues pruned to eliminate duplicates Z: 13 13.618 1.983 0.181 0.829 1.000 0.750 CB 1.263 13 residues pruned to eliminate duplicates Z: 13 20.530 1.874 1.283 0.870 0.917 0.667 CB 1.103 13 residues pruned to eliminate duplicates Z: 24 27.205 2.228 0.839 0.638 0.957 0.696 CB 1.273 21 residues pruned to eliminate duplicates Z: 39 20.468 2.168 0.617 0.385 0.816 0.553 CB 1.312 37 residues pruned to eliminate duplicates Z: 17 20.482 1.890 0.698 0.859 0.938 0.812 CB 1.252 11 residues pruned to eliminate duplicates Z: 11 23.549 1.940 0.789 0.911 1.000 0.700 CB 1.521 11 residues pruned to eliminate duplicates Z: 9 15.549 2.047 0.823 0.739 0.875 0.750 CB 1.358 9 residues pruned to eliminate duplicates Z: 13 18.338 2.073 0.526 0.807 0.917 0.667 CB 1.396 12 residues pruned to eliminate duplicates Z: 12 25.853 2.196 0.937 0.900 1.000 0.909 CB 1.309 12 residues pruned to eliminate duplicates Z: 6 5.359 1.799 0.328 0.767 1.000 0.800 CB 0.792 Z: 23 29.088 2.267 0.918 0.579 0.955 0.591 CB 1.385 23 residues pruned to eliminate duplicates Z: 32 24.758 2.129 0.487 0.523 0.935 0.742 CB 1.467 41 residues pruned to eliminate duplicates Z: 14 22.535 1.900 0.652 0.856 1.000 0.846 CB 1.468 14 residues pruned to eliminate duplicates Z: 7 11.899 1.995 0.847 0.845 0.833 0.667 CB 1.176 Z: 11 23.907 2.229 0.542 0.929 1.000 0.900 CB 1.539 12 residues pruned to eliminate duplicates Z: 15 21.120 1.718 1.288 0.866 0.857 0.429 CB 1.226 15 residues pruned to eliminate duplicates Z: 9 5.514 1.631 0.206 0.495 0.750 0.375 CB 1.327 Z: 12 6.206 1.708 0.711 0.291 0.636 0.182 CB 1.271 Z: 13 28.885 2.123 0.959 0.873 1.000 0.833 CB 1.460 15 residues pruned to eliminate duplicates Z: 12 19.389 1.879 0.751 0.880 0.909 0.636 CB 1.417 12 residues pruned to eliminate duplicates Z: 7 17.251 2.141 0.873 0.862 1.000 0.833 CB 1.289 Z: 13 18.831 2.015 0.601 0.895 1.000 0.917 CB 1.208 13 residues pruned to eliminate duplicates Z: 10 9.385 2.071 0.724 0.429 0.778 0.556 CB 1.213 Z: 6 6.668 1.644 0.356 0.769 1.000 0.800 N 1.054 Z: 53 34.671 2.208 0.691 0.558 0.904 0.731 CB 1.347 60 residues pruned to eliminate duplicates Z: 14 18.804 1.742 0.965 0.877 0.923 0.385 CB 1.199 13 residues pruned to eliminate duplicates Z: 8 15.282 2.182 0.366 0.877 1.000 1.000 CB 1.408 8 residues pruned to eliminate duplicates Z: 22 33.820 2.126 1.008 0.733 1.000 0.857 CB 1.402 22 residues pruned to eliminate duplicates Z: 17 15.854 1.799 0.637 0.772 0.938 0.625 CB 1.129 17 residues pruned to eliminate duplicates Z: 6 8.386 1.567 1.036 0.788 0.800 0.400 CA 1.141 6 residues pruned to eliminate duplicates Z: 12 10.008 1.897 0.532 0.468 0.909 0.455 CB 1.180 10 residues pruned to eliminate duplicates Z: 10 5.959 1.762 0.354 0.309 0.778 0.333 N 1.325 10 residues pruned to eliminate duplicates Z: 54 36.263 1.993 0.831 0.621 0.925 0.774 CB 1.318 54 residues pruned to eliminate duplicates Z: 25 13.106 1.678 0.673 0.353 0.917 0.417 CB 1.219 19 residues pruned to eliminate duplicates Z: 8 8.296 1.878 0.560 0.601 1.000 0.571 CB 0.972 Z: 12 16.231 2.043 0.168 0.889 1.000 1.000 CB 1.477 12 residues pruned to eliminate duplicates Z: 14 19.046 1.969 0.713 0.876 1.000 0.923 CB 1.138 13 residues pruned to eliminate duplicates Z: 13 21.920 2.107 0.587 0.887 1.000 0.917 CB 1.364 13 residues pruned to eliminate duplicates Z: 7 4.265 1.719 0.309 0.331 0.667 0.500 CB 1.397 7 residues pruned to eliminate duplicates Z: 9 5.439 1.698 0.696 0.202 0.750 0.625 CB 1.269 Z: 16 46.258 2.211 1.219 0.877 1.000 0.800 CB 1.767 16 residues pruned to eliminate duplicates Z: 14 19.148 1.933 0.720 0.797 0.923 0.923 CB 1.334 14 residues pruned to eliminate duplicates Z: 12 23.494 2.083 0.902 0.852 1.000 0.636 CB 1.323 12 residues pruned to eliminate duplicates 6 1.286 1.660 0.237 0.300 0.600 0.400 CB 0.584 ? Z: 12 22.348 2.177 0.544 0.922 1.000 0.909 CB 1.410 12 residues pruned to eliminate duplicates Z: 6 3.981 1.682 0.419 0.418 0.600 0.400 N 1.355 Z: 15 25.481 1.797 0.858 0.898 1.000 0.857 CB 1.459 15 residues pruned to eliminate duplicates Z: 12 6.845 1.977 0.481 0.196 0.909 0.273 CB 1.114 Z: 31 33.853 2.325 0.918 0.463 0.900 0.667 CB 1.599 31 residues pruned to eliminate duplicates Z: 11 19.310 1.837 0.986 0.878 0.800 0.700 CB 1.519 14 residues pruned to eliminate duplicates Z: 11 2.509 1.752 0.134 0.243 0.700 0.500 CB 0.768 Z: 18 15.246 2.192 0.949 0.292 0.824 0.529 CB 1.328 18 residues pruned to eliminate duplicates Z: 14 16.913 1.931 0.869 0.842 0.923 0.615 CB 1.050 14 residues pruned to eliminate duplicates Z: 15 7.101 1.858 0.684 0.249 0.643 0.214 N 1.259 9 residues pruned to eliminate duplicates Z: 7 4.363 2.184 0.931 0.697 1.000 0.833 CB 0.353 Z: 15 12.527 1.912 0.667 0.653 1.000 0.643 CB 0.910 Z: 14 18.714 2.031 0.862 0.794 0.846 0.692 CB 1.253 14 residues pruned to eliminate duplicates Z: 9 2.942 1.837 0.605 0.399 0.500 0.375 CB 0.785 10 residues pruned to eliminate duplicates Z: 6 6.794 1.931 0.658 0.466 0.800 0.400 N 1.227 Z: 18 6.005 1.763 0.620 0.247 0.588 0.294 CB 1.161 18 residues pruned to eliminate duplicates Z: 8 11.603 1.998 0.622 0.551 0.857 0.714 CB 1.503 9 residues pruned to eliminate duplicates Z: 9 10.524 1.876 0.693 0.766 0.875 0.875 CB 1.058 Z: 14 23.958 2.328 0.315 0.899 0.923 0.846 CB 1.681 14 residues pruned to eliminate duplicates Z: 8 3.956 1.677 0.458 0.323 0.714 0.429 N 1.040 8 residues pruned to eliminate duplicates Z: 46 26.568 1.856 0.715 0.640 0.889 0.667 CB 1.227 62 residues pruned to eliminate duplicates Z: 6 3.997 1.395 0.684 0.416 1.000 0.200 C 0.830 Z: 7 5.292 1.756 0.691 0.224 1.000 0.500 CB 1.005 Z: 18 17.216 2.009 1.106 0.393 0.765 0.471 CB 1.446 11 residues pruned to eliminate duplicates Z: 68 42.736 2.223 0.760 0.549 0.925 0.672 CB 1.374 68 residues pruned to eliminate duplicates Z: 19 16.071 1.839 0.442 0.800 0.889 0.722 CB 1.236 19 residues pruned to eliminate duplicates Z: 13 29.037 2.121 0.969 0.822 1.000 0.833 CB 1.519 13 residues pruned to eliminate duplicates Z: 7 5.592 1.741 0.557 0.729 1.000 0.333 CB 0.685 5 residues pruned to eliminate duplicates Z: 7 3.425 1.423 0.753 0.644 0.833 0.333 N 0.588 Z: 10 13.300 1.877 0.686 0.842 0.889 0.556 CB 1.174 10 residues pruned to eliminate duplicates Z: 27 25.381 2.194 0.809 0.448 0.846 0.500 CB 1.563 27 residues pruned to eliminate duplicates Z: 8 9.276 1.697 0.972 0.476 1.000 0.857 CB 1.073 Z: 6 9.053 1.827 0.650 0.707 1.000 0.200 CB 1.113 Z: 41 25.416 2.247 0.618 0.457 0.850 0.550 CB 1.359 41 residues pruned to eliminate duplicates Z: 15 17.648 1.649 0.674 0.869 0.929 0.643 CB 1.344 15 residues pruned to eliminate duplicates Z: 8 16.478 1.948 0.737 0.843 1.000 0.857 CB 1.371 8 residues pruned to eliminate duplicates Z: 6 9.074 1.627 0.670 0.764 0.800 0.800 O 1.477 6 residues pruned to eliminate duplicates Z: 28 16.021 1.888 0.801 0.367 0.815 0.556 CB 1.283 29 residues pruned to eliminate duplicates Z: 46 26.957 2.103 0.704 0.526 0.889 0.422 CB 1.230 46 residues pruned to eliminate duplicates Z: 13 6.304 1.829 0.420 0.326 0.667 0.250 CB 1.273 9 residues pruned to eliminate duplicates Z: 8 9.018 1.776 0.655 0.483 0.857 0.571 N 1.376 8 residues pruned to eliminate duplicates Z: 7 11.585 1.944 0.829 0.817 1.000 1.000 CB 1.010 7 residues pruned to eliminate duplicates Z: 11 14.176 2.033 0.594 0.854 0.900 0.600 CB 1.135 10 residues pruned to eliminate duplicates Z: 28 20.848 2.028 0.632 0.553 0.889 0.593 CB 1.295 27 residues pruned to eliminate duplicates Z: 29 20.548 2.062 0.606 0.520 0.893 0.643 CB 1.287 29 residues pruned to eliminate duplicates Z: 19 14.867 2.055 0.407 0.609 0.778 0.556 CB 1.405 19 residues pruned to eliminate duplicates Z: 13 14.140 1.845 1.021 0.428 0.833 0.500 CB 1.416 13 residues pruned to eliminate duplicates Z: 21 37.319 2.239 1.213 0.599 0.900 0.550 CB 1.702 21 residues pruned to eliminate duplicates Z: 15 23.741 1.772 1.205 0.854 0.857 0.714 CB 1.399 11 residues pruned to eliminate duplicates Z: 7 6.741 1.801 0.523 0.674 1.000 0.500 CB 0.855 7 residues pruned to eliminate duplicates Z: 7 6.209 1.556 1.097 0.612 0.667 0.500 CB 1.048 Z: 13 8.023 2.044 0.518 0.704 0.917 0.583 CB 0.676 18 residues pruned to eliminate duplicates Z: 9 4.158 1.548 1.134 0.212 0.625 0.375 CB 1.000 Z: 14 20.859 2.232 0.836 0.711 0.923 0.769 CB 1.262 14 residues pruned to eliminate duplicates Z: 14 22.048 1.828 0.742 0.908 0.923 0.769 CB 1.478 15 residues pruned to eliminate duplicates Z: 12 7.071 1.985 0.517 0.497 0.818 0.455 CB 0.868 12 residues pruned to eliminate duplicates Z: 13 7.046 1.662 0.764 0.394 0.833 0.667 CB 0.931 7 residues pruned to eliminate duplicates Z: 11 18.188 1.909 0.621 0.864 1.000 0.800 CB 1.363 11 residues pruned to eliminate duplicates Z: 35 27.346 2.129 0.830 0.492 0.765 0.471 CB 1.586 35 residues pruned to eliminate duplicates Z: 14 14.686 1.936 0.856 0.454 0.846 0.538 CB 1.405 14 residues pruned to eliminate duplicates Z: 33 27.196 2.104 0.582 0.573 0.938 0.781 CB 1.437 54 residues pruned to eliminate duplicates Z: 53 28.964 2.035 0.870 0.450 0.827 0.538 CB 1.344 53 residues pruned to eliminate duplicates Z: 8 7.054 1.946 0.662 0.666 0.714 0.429 CB 0.990 Z: 12 10.269 2.040 0.580 0.846 0.909 0.364 CB 0.785 Z: 7 2.667 1.385 0.184 0.523 0.833 0.667 C 0.779 Z: 17 11.776 1.740 0.933 0.497 0.812 0.562 CB 1.080 Z: 6 2.574 1.645 0.262 0.490 0.600 0.400 CB 0.934 Z: 6 5.679 1.751 0.706 0.423 0.800 0.600 CB 1.151 Z: 8 15.691 2.023 0.852 0.521 0.857 0.571 N 1.809 Z: 24 30.921 2.214 0.832 0.693 0.957 0.652 CB 1.393 24 residues pruned to eliminate duplicates 6 0.872 1.716 0.049 0.322 0.600 0.400 CB 0.439 ? Z: 8 4.273 2.047 -0.123 0.708 1.000 0.714 CB 0.745 8 residues pruned to eliminate duplicates Z: 22 10.391 1.853 0.895 0.245 0.714 0.476 CB 1.213 22 residues pruned to eliminate duplicates Z: 18 23.637 2.289 0.395 0.783 0.882 0.706 CB 1.585 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.501 1.743 0.622 0.651 1.000 0.833 CB 0.941 Z: 6 4.507 1.651 0.316 0.723 1.000 0.600 CB 0.758 6 residues pruned to eliminate duplicates Z: 7 2.762 1.600 0.162 0.506 0.833 0.667 CB 0.723 6 residues pruned to eliminate duplicates Z: 6 4.627 1.464 0.616 0.654 0.800 0.200 CB 0.947 Z: 6 4.802 1.800 0.342 0.335 1.000 0.400 N 1.064 6 residues pruned to eliminate duplicates Z: 24 14.400 1.985 0.953 0.465 0.652 0.391 CB 1.230 24 residues pruned to eliminate duplicates Z: 37 25.852 2.178 0.649 0.643 0.889 0.583 CB 1.180 37 residues pruned to eliminate duplicates Z: 54 30.963 2.171 0.652 0.510 0.849 0.547 CB 1.384 39 residues pruned to eliminate duplicates Z: 14 21.707 2.239 0.681 0.771 1.000 0.923 CB 1.258 14 residues pruned to eliminate duplicates Z: 36 28.422 2.217 0.641 0.675 0.943 0.800 CB 1.191 36 residues pruned to eliminate duplicates Z: 32 18.985 2.046 0.536 0.438 0.903 0.548 CB 1.282 50 residues pruned to eliminate duplicates Z: 24 15.613 2.048 0.529 0.536 0.913 0.478 CB 1.100 24 residues pruned to eliminate duplicates Z: 29 22.265 2.141 0.800 0.506 0.929 0.643 CB 1.169 29 residues pruned to eliminate duplicates Z: 45 29.008 2.167 0.645 0.585 0.909 0.705 CB 1.243 45 residues pruned to eliminate duplicates Z: 48 28.891 2.129 0.625 0.553 0.936 0.553 CB 1.236 48 residues pruned to eliminate duplicates Z: 29 22.796 2.139 0.601 0.562 0.929 0.607 CB 1.275 29 residues pruned to eliminate duplicates Z: 23 23.910 2.140 0.832 0.597 0.818 0.545 CB 1.449 23 residues pruned to eliminate duplicates Z: 75 35.599 2.192 0.577 0.548 0.892 0.730 CB 1.281 92 residues pruned to eliminate duplicates Z: 22 22.173 2.201 0.618 0.678 0.905 0.714 CB 1.275 22 residues pruned to eliminate duplicates Z: 26 16.837 2.057 0.690 0.467 0.800 0.480 CB 1.253 26 residues pruned to eliminate duplicates Z: 74 43.663 2.189 0.682 0.580 0.904 0.658 CB 1.421 74 residues pruned to eliminate duplicates Z: 46 30.080 2.209 0.534 0.599 0.933 0.667 CB 1.290 46 residues pruned to eliminate duplicates Z: 24 25.076 2.196 0.700 0.581 0.870 0.652 CB 1.490 24 residues pruned to eliminate duplicates Z: 21 26.988 2.240 0.845 0.643 0.900 0.650 CB 1.419 21 residues pruned to eliminate duplicates Z: 54 28.583 2.117 0.662 0.462 0.868 0.660 CB 1.337 54 residues pruned to eliminate duplicates Z: 23 28.995 2.302 0.837 0.633 0.909 0.682 CB 1.420 23 residues pruned to eliminate duplicates Z: 38 25.862 2.126 0.575 0.553 0.892 0.676 CB 1.351 66 residues pruned to eliminate duplicates Z: 45 31.130 2.250 0.678 0.597 0.886 0.705 CB 1.279 45 residues pruned to eliminate duplicates Z: 48 21.271 2.092 0.421 0.504 0.830 0.574 CB 1.254 48 residues pruned to eliminate duplicates Z: 48 34.680 2.267 0.627 0.505 0.936 0.660 CB 1.458 48 residues pruned to eliminate duplicates Z: 31 29.203 2.185 0.653 0.554 0.933 0.767 CB 1.501 31 residues pruned to eliminate duplicates Z: 31 25.741 2.194 0.621 0.506 0.867 0.767 CB 1.516 31 residues pruned to eliminate duplicates Z: 30 30.583 2.239 0.641 0.526 0.966 0.759 CB 1.559 30 residues pruned to eliminate duplicates Z: 7 6.827 2.052 0.472 0.520 0.833 0.333 CB 1.086 7 residues pruned to eliminate duplicates Z: 50 37.734 2.269 0.651 0.584 0.959 0.735 CB 1.384 50 residues pruned to eliminate duplicates Z: 32 30.584 2.244 0.801 0.513 0.935 0.613 CB 1.435 32 residues pruned to eliminate duplicates Z: 53 37.378 2.224 0.696 0.573 0.904 0.731 CB 1.416 53 residues pruned to eliminate duplicates Z: 79 45.073 2.181 0.756 0.556 0.949 0.731 CB 1.330 79 residues pruned to eliminate duplicates Z: 51 39.386 2.237 0.828 0.577 0.900 0.720 CB 1.406 51 residues pruned to eliminate duplicates Z: 42 24.668 2.095 0.667 0.450 0.927 0.610 CB 1.252 42 residues pruned to eliminate duplicates Z: 28 30.519 2.266 0.614 0.579 1.000 0.815 CB 1.488 28 residues pruned to eliminate duplicates Z: 77 42.785 2.201 0.729 0.569 0.921 0.711 CB 1.310 77 residues pruned to eliminate duplicates Z: 75 38.473 2.203 0.635 0.547 0.905 0.703 CB 1.310 75 residues pruned to eliminate duplicates Z: 30 28.005 2.213 0.603 0.543 0.966 0.655 CB 1.455 30 residues pruned to eliminate duplicates Z: 35 27.571 2.220 0.660 0.527 0.941 0.647 CB 1.327 35 residues pruned to eliminate duplicates Z: 39 35.686 2.242 0.800 0.528 0.921 0.632 CB 1.514 39 residues pruned to eliminate duplicates Z: 31 28.656 2.196 0.604 0.531 0.967 0.800 CB 1.491 31 residues pruned to eliminate duplicates Z: 51 29.896 2.163 0.762 0.474 0.840 0.620 CB 1.356 51 residues pruned to eliminate duplicates Z: 57 32.078 2.152 0.703 0.514 0.893 0.696 CB 1.292 57 residues pruned to eliminate duplicates Z: 78 38.538 2.190 0.633 0.539 0.909 0.649 CB 1.299 78 residues pruned to eliminate duplicates Z: 55 37.980 2.176 0.725 0.553 0.926 0.704 CB 1.412 55 residues pruned to eliminate duplicates Z: 31 29.167 2.213 0.600 0.543 0.967 0.800 CB 1.493 31 residues pruned to eliminate duplicates Z: 29 35.107 2.260 0.769 0.581 0.964 0.821 CB 1.592 29 residues pruned to eliminate duplicates Z: 30 29.896 2.241 0.597 0.535 0.931 0.724 CB 1.610 30 residues pruned to eliminate duplicates Z: 38 31.411 2.195 0.717 0.507 0.946 0.676 CB 1.438 38 residues pruned to eliminate duplicates Z: 30 29.623 2.231 0.707 0.550 0.931 0.759 CB 1.478 30 residues pruned to eliminate duplicates Z: 14 6.164 1.754 0.472 0.279 0.846 0.385 CB 1.005 6 1.363 1.430 0.013 0.142 0.600 0.400 CB 1.093 ? Z: 6 4.249 1.815 0.665 0.308 0.600 0.000 CB 1.297 6 residues pruned to eliminate duplicates Z: 15 12.950 1.980 0.730 0.375 0.857 0.500 CB 1.347 14 residues pruned to eliminate duplicates Z: 6 3.515 1.651 0.709 0.186 0.600 0.200 CB 1.353 6 residues pruned to eliminate duplicates Z: 11 15.476 2.033 0.844 0.396 1.000 0.800 CB 1.457 12 residues pruned to eliminate duplicates Z: 6 2.058 1.361 0.701 0.274 0.800 0.600 CB 0.643 Z: 7 5.229 1.716 0.968 0.509 0.667 0.333 CB 0.940 4 residues pruned to eliminate duplicates Z: 7 4.083 1.502 0.369 0.472 0.833 0.500 N 1.001 Z: 14 18.673 2.039 0.432 0.833 0.923 0.846 CB 1.441 14 residues pruned to eliminate duplicates Z: 33 20.061 2.090 0.619 0.440 0.844 0.625 CB 1.322 63 residues pruned to eliminate duplicates Z: 57 36.993 2.068 0.847 0.511 0.875 0.607 CB 1.463 57 residues pruned to eliminate duplicates Z: 14 20.193 2.126 0.627 0.712 0.846 0.769 CB 1.578 14 residues pruned to eliminate duplicates Z: 25 27.829 2.080 0.632 0.576 0.958 0.667 CB 1.622 25 residues pruned to eliminate duplicates Z: 21 17.853 2.015 0.510 0.577 0.950 0.600 CB 1.283 21 residues pruned to eliminate duplicates Z: 16 20.012 2.056 0.716 0.633 0.933 0.600 CB 1.385 16 residues pruned to eliminate duplicates Z: 13 20.068 2.119 0.722 0.770 0.833 0.833 CB 1.500 13 residues pruned to eliminate duplicates Z: 18 22.447 2.143 0.664 0.695 0.941 0.706 CB 1.357 18 residues pruned to eliminate duplicates Z: 19 20.270 2.146 0.581 0.650 0.944 0.611 CB 1.297 19 residues pruned to eliminate duplicates Z: 19 27.187 2.098 0.892 0.707 0.889 0.833 CB 1.504 19 residues pruned to eliminate duplicates Z: 50 34.667 2.117 0.765 0.508 0.857 0.592 CB 1.534 50 residues pruned to eliminate duplicates Z: 37 24.361 2.023 0.796 0.488 0.889 0.583 CB 1.273 37 residues pruned to eliminate duplicates Z: 33 32.007 2.100 0.780 0.591 0.906 0.656 CB 1.532 33 residues pruned to eliminate duplicates Z: 28 20.933 1.967 0.645 0.491 0.815 0.481 CB 1.542 28 residues pruned to eliminate duplicates Z: 38 42.011 2.125 0.901 0.690 0.946 0.676 CB 1.519 38 residues pruned to eliminate duplicates Z: 45 23.302 2.010 0.700 0.422 0.818 0.500 CB 1.362 45 residues pruned to eliminate duplicates Z: 26 30.318 2.087 0.892 0.601 0.920 0.640 CB 1.516 26 residues pruned to eliminate duplicates Z: 34 26.093 2.013 0.845 0.540 0.848 0.515 CB 1.386 34 residues pruned to eliminate duplicates Z: 23 23.644 2.067 0.822 0.586 0.818 0.636 CB 1.506 23 residues pruned to eliminate duplicates Z: 44 26.841 2.013 0.823 0.502 0.837 0.512 CB 1.330 44 residues pruned to eliminate duplicates Z: 26 31.711 2.089 1.038 0.654 0.880 0.600 CB 1.466 26 residues pruned to eliminate duplicates Z: 66 51.225 2.215 0.849 0.585 0.892 0.662 CB 1.602 66 residues pruned to eliminate duplicates Z: 28 18.915 2.025 0.761 0.426 0.741 0.630 CB 1.488 28 residues pruned to eliminate duplicates Z: 31 26.427 2.101 0.821 0.556 0.800 0.667 CB 1.492 31 residues pruned to eliminate duplicates Z: 8 2.652 1.717 0.734 0.100 0.429 0.000 CB 1.310 6 1.954 1.588 0.498 0.241 0.600 0.400 CA 0.827 ? Z: 9 6.583 1.647 0.896 0.623 0.625 0.125 N 1.062 17 residues pruned to eliminate duplicates Z: 42 31.377 2.157 0.854 0.472 0.780 0.415 CB 1.615 42 residues pruned to eliminate duplicates Z: 29 21.313 2.157 0.649 0.446 0.857 0.429 CB 1.396 29 residues pruned to eliminate duplicates Z: 28 20.967 2.203 0.721 0.412 0.815 0.481 CB 1.433 28 residues pruned to eliminate duplicates Z: 28 24.018 2.226 0.586 0.445 0.815 0.556 CB 1.701 28 residues pruned to eliminate duplicates Z: 26 25.320 2.236 0.789 0.462 0.840 0.600 CB 1.567 26 residues pruned to eliminate duplicates Z: 40 29.706 2.191 0.687 0.529 0.872 0.487 CB 1.434 40 residues pruned to eliminate duplicates Z: 22 25.706 2.225 0.820 0.413 0.857 0.571 CB 1.770 22 residues pruned to eliminate duplicates Z: 37 46.566 2.287 0.968 0.578 0.917 0.667 CB 1.745 37 residues pruned to eliminate duplicates Z: 29 27.431 2.230 0.713 0.490 0.893 0.571 CB 1.535 29 residues pruned to eliminate duplicates Z: 26 30.437 2.263 0.741 0.556 0.880 0.640 CB 1.663 26 residues pruned to eliminate duplicates Z: 31 28.531 2.207 0.732 0.479 0.933 0.600 CB 1.491 31 residues pruned to eliminate duplicates Z: 44 36.289 2.184 0.904 0.524 0.837 0.605 CB 1.553 44 residues pruned to eliminate duplicates Z: 30 16.287 2.132 0.481 0.350 0.828 0.483 CB 1.361 30 residues pruned to eliminate duplicates Z: 40 35.684 2.233 0.818 0.530 0.897 0.538 CB 1.523 40 residues pruned to eliminate duplicates Z: 39 21.447 2.095 0.637 0.368 0.868 0.342 CB 1.346 39 residues pruned to eliminate duplicates Z: 31 25.496 2.199 0.737 0.429 0.833 0.433 CB 1.574 31 residues pruned to eliminate duplicates Z: 22 23.255 2.181 0.905 0.366 0.857 0.619 CB 1.645 22 residues pruned to eliminate duplicates Z: 26 25.326 2.261 0.857 0.434 0.800 0.480 CB 1.614 26 residues pruned to eliminate duplicates Z: 33 24.783 2.169 0.702 0.427 0.875 0.562 CB 1.464 33 residues pruned to eliminate duplicates Z: 29 30.997 2.229 0.790 0.500 0.964 0.536 CB 1.523 29 residues pruned to eliminate duplicates Z: 26 27.859 2.281 0.713 0.497 0.880 0.440 CB 1.626 26 residues pruned to eliminate duplicates Z: 41 40.898 2.282 0.916 0.601 0.825 0.600 CB 1.628 41 residues pruned to eliminate duplicates Z: 22 20.495 2.127 0.567 0.556 0.905 0.571 CB 1.404 22 residues pruned to eliminate duplicates Z: 45 33.671 2.181 0.813 0.513 0.841 0.523 CB 1.507 45 residues pruned to eliminate duplicates Z: 8 15.254 2.348 0.486 0.750 1.000 0.714 CB 1.322 8 residues pruned to eliminate duplicates Z: 18 32.708 2.385 0.910 0.687 0.882 0.706 CB 1.663 18 residues pruned to eliminate duplicates Z: 16 34.085 2.302 1.203 0.768 0.933 0.467 CB 1.467 16 residues pruned to eliminate duplicates Z: 18 39.481 2.387 1.251 0.758 0.824 0.647 CB 1.721 18 residues pruned to eliminate duplicates Z: 18 39.268 2.412 1.320 0.706 0.824 0.647 CB 1.713 18 residues pruned to eliminate duplicates Z: 15 45.627 2.471 1.155 0.834 0.929 0.643 CB 1.848 15 residues pruned to eliminate duplicates Z: 17 45.261 2.400 1.113 0.772 0.938 0.750 CB 1.871 17 residues pruned to eliminate duplicates Z: 18 41.800 2.395 1.216 0.705 0.941 0.706 CB 1.685 18 residues pruned to eliminate duplicates Z: 21 38.855 2.277 1.014 0.610 0.950 0.750 CB 1.796 21 residues pruned to eliminate duplicates Z: 24 41.770 2.328 1.026 0.682 0.957 0.435 CB 1.634 24 residues pruned to eliminate duplicates Z: 19 38.335 2.356 1.241 0.709 0.889 0.667 CB 1.592 19 residues pruned to eliminate duplicates Z: 25 41.039 2.357 0.983 0.659 0.917 0.875 CB 1.688 25 residues pruned to eliminate duplicates Z: 24 41.728 2.358 0.978 0.671 0.957 0.870 CB 1.666 24 residues pruned to eliminate duplicates Z: 32 39.796 2.286 1.059 0.503 0.871 0.516 CB 1.738 32 residues pruned to eliminate duplicates Z: 21 25.802 2.239 1.023 0.299 1.000 0.550 CB 1.593 21 residues pruned to eliminate duplicates Z: 18 13.922 2.156 0.843 0.298 0.824 0.588 CB 1.294 18 residues pruned to eliminate duplicates Z: 30 25.362 2.286 0.690 0.402 0.862 0.621 CB 1.568 30 residues pruned to eliminate duplicates Z: 29 25.180 2.235 0.900 0.354 0.857 0.464 CB 1.531 29 residues pruned to eliminate duplicates Z: 28 19.040 2.262 0.686 0.377 0.815 0.444 CB 1.344 28 residues pruned to eliminate duplicates Z: 31 33.873 2.281 0.897 0.504 0.933 0.667 CB 1.525 31 residues pruned to eliminate duplicates Z: 30 35.495 2.309 0.952 0.504 0.931 0.655 CB 1.564 30 residues pruned to eliminate duplicates Z: 57 43.300 2.273 0.967 0.435 0.911 0.661 CB 1.519 57 residues pruned to eliminate duplicates Z: 20 17.369 2.203 0.741 0.302 0.789 0.579 CB 1.641 20 residues pruned to eliminate duplicates Z: 58 40.496 2.271 0.895 0.441 0.877 0.561 CB 1.509 58 residues pruned to eliminate duplicates Z: 41 29.133 2.281 0.616 0.472 0.825 0.575 CB 1.560 41 residues pruned to eliminate duplicates Z: 9 6.279 2.240 0.371 0.280 0.625 0.500 CB 1.483 9 residues pruned to eliminate duplicates Z: 33 29.523 2.319 0.973 0.523 0.844 0.469 CB 1.321 33 residues pruned to eliminate duplicates Z: 29 24.493 2.251 0.649 0.326 0.929 0.500 CB 1.625 29 residues pruned to eliminate duplicates Z: 54 37.533 2.307 0.588 0.514 0.943 0.585 CB 1.472 54 residues pruned to eliminate duplicates Z: 24 23.957 2.363 0.327 0.609 0.913 0.696 CB 1.574 24 residues pruned to eliminate duplicates Z: 17 8.812 2.139 0.410 0.428 0.625 0.438 CB 1.259 17 residues pruned to eliminate duplicates Z: 43 30.147 2.291 0.668 0.484 0.857 0.524 CB 1.443 43 residues pruned to eliminate duplicates Z: 54 37.518 2.286 0.782 0.515 0.849 0.509 CB 1.468 54 residues pruned to eliminate duplicates Z: 14 19.695 2.354 0.464 0.670 0.923 0.846 CB 1.469 14 residues pruned to eliminate duplicates Z: 25 19.472 2.211 0.344 0.580 0.875 0.625 CB 1.416 15 residues pruned to eliminate duplicates Z: 7 11.737 2.004 0.764 0.781 0.833 0.500 CB 1.270 7 residues pruned to eliminate duplicates Z: 55 41.793 2.331 0.796 0.549 0.870 0.611 CB 1.488 31 residues pruned to eliminate duplicates Z: 15 27.578 2.316 0.376 0.917 1.000 0.714 CB 1.633 15 residues pruned to eliminate duplicates Z: 50 34.259 2.326 0.696 0.483 0.878 0.571 CB 1.438 50 residues pruned to eliminate duplicates Z: 35 20.473 2.281 0.372 0.446 0.912 0.529 CB 1.300 35 residues pruned to eliminate duplicates Z: 34 29.619 2.304 0.812 0.491 0.848 0.576 CB 1.469 34 residues pruned to eliminate duplicates Z: 29 18.146 2.206 0.414 0.450 0.857 0.357 CB 1.351 29 residues pruned to eliminate duplicates Z: 48 28.972 2.304 0.680 0.436 0.830 0.596 CB 1.405 48 residues pruned to eliminate duplicates Z: 33 23.005 2.309 0.609 0.456 0.781 0.562 CB 1.466 33 residues pruned to eliminate duplicates Z: 37 31.021 2.260 0.644 0.617 0.833 0.556 CB 1.494 25 residues pruned to eliminate duplicates Z: 15 22.175 2.429 0.311 0.790 0.929 0.714 CB 1.553 15 residues pruned to eliminate duplicates Z: 77 44.198 2.250 0.794 0.520 0.855 0.579 CB 1.439 67 residues pruned to eliminate duplicates Z: 6 7.311 1.717 1.177 0.316 0.800 0.600 O 1.339 6 residues pruned to eliminate duplicates Z: 30 29.383 2.261 0.829 0.566 0.862 0.586 CB 1.435 30 residues pruned to eliminate duplicates Z: 30 24.034 2.236 0.642 0.521 0.862 0.414 CB 1.382 30 residues pruned to eliminate duplicates Z: 36 34.995 2.283 0.735 0.631 0.857 0.571 CB 1.540 36 residues pruned to eliminate duplicates Z: 18 17.459 2.098 0.552 0.600 0.882 0.588 CB 1.339 18 residues pruned to eliminate duplicates Z: 42 36.447 2.147 0.916 0.528 0.902 0.610 CB 1.492 42 residues pruned to eliminate duplicates Z: 41 24.766 2.151 0.636 0.602 0.875 0.625 CB 1.154 26 residues pruned to eliminate duplicates Z: 13 20.422 2.005 0.585 0.870 1.000 0.917 CB 1.354 13 residues pruned to eliminate duplicates Z: 15 17.363 2.125 0.650 0.649 0.857 0.643 CB 1.344 15 residues pruned to eliminate duplicates Z: 14 20.413 2.174 0.547 0.747 0.923 0.692 CB 1.463 14 residues pruned to eliminate duplicates Z: 14 22.222 2.132 0.772 0.706 0.923 0.692 CB 1.466 14 residues pruned to eliminate duplicates Z: 14 18.544 2.160 0.711 0.737 0.769 0.692 CB 1.462 14 residues pruned to eliminate duplicates Z: 15 18.115 2.078 0.692 0.692 0.714 0.571 CB 1.617 15 residues pruned to eliminate duplicates Z: 14 16.917 2.201 0.561 0.761 0.769 0.462 CB 1.408 14 residues pruned to eliminate duplicates Z: 39 26.504 2.057 0.785 0.610 0.921 0.579 CB 1.146 39 residues pruned to eliminate duplicates Z: 40 23.978 2.134 0.625 0.595 0.872 0.487 CB 1.160 40 residues pruned to eliminate duplicates Z: 23 18.994 2.165 0.634 0.589 0.864 0.636 CB 1.217 23 residues pruned to eliminate duplicates Z: 37 25.041 2.183 0.671 0.632 0.889 0.639 CB 1.137 37 residues pruned to eliminate duplicates Z: 22 17.021 2.127 0.412 0.572 0.952 0.619 CB 1.210 22 residues pruned to eliminate duplicates Z: 29 16.754 2.111 0.646 0.516 0.786 0.464 CB 1.142 29 residues pruned to eliminate duplicates Z: 39 25.138 2.130 0.722 0.611 0.868 0.526 CB 1.152 39 residues pruned to eliminate duplicates Z: 45 30.179 2.184 0.664 0.640 0.932 0.636 CB 1.178 45 residues pruned to eliminate duplicates 228 residues left after pruning, divided into chains as follows: A: 8 B: 37 C: 8 D: 175 CC for partial structure against native data = 34.74 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.834, Connect. = 0.714 for dens.mod. cycle 1 = 0.300, Contrast = 0.956, Connect. = 0.741 for dens.mod. cycle 2 = 0.300, Contrast = 1.099, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 1.116, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 1.127, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 1.125, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 1.123, Connect. = 0.767 for dens.mod. cycle 7 = 0.300, Contrast = 1.118, Connect. = 0.769 for dens.mod. cycle 8 = 0.300, Contrast = 1.112, Connect. = 0.769 for dens.mod. cycle 9 = 0.300, Contrast = 1.107, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1588 peaks > 0.5 sigma used to seed fragment search Space for about 779 unique residues taking solvent into account 277 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 25.326 2.313 0.478 0.878 1.000 0.769 CB 1.491 B: 8 15.062 2.036 0.709 0.799 0.857 0.714 CB 1.469 8 residues pruned to eliminate duplicates C: 15 27.083 2.248 0.819 0.761 0.857 0.571 CB 1.638 D: 16 17.546 2.300 0.598 0.467 0.800 0.467 CB 1.594 9 residues pruned to eliminate duplicates E: 22 19.208 2.280 0.458 0.454 0.810 0.524 CB 1.632 24 residues pruned to eliminate duplicates F: 15 37.073 2.208 1.104 0.833 1.000 0.643 CB 1.601 15 residues pruned to eliminate duplicates G: 14 30.026 2.263 0.757 0.927 0.923 0.846 CB 1.590 14 residues pruned to eliminate duplicates H: 49 35.727 2.225 0.659 0.552 0.917 0.625 CB 1.449 I: 12 24.535 2.153 0.856 0.904 1.000 1.000 CB 1.318 12 residues pruned to eliminate duplicates J: 11 15.352 1.951 0.625 0.796 0.900 0.800 CB 1.313 11 residues pruned to eliminate duplicates K: 15 24.574 2.225 0.710 0.826 0.929 0.714 CB 1.402 15 residues pruned to eliminate duplicates L: 14 28.512 2.240 0.713 0.822 1.000 0.538 CB 1.559 14 residues pruned to eliminate duplicates M: 16 37.010 2.155 0.926 0.867 1.000 0.667 CB 1.684 15 residues pruned to eliminate duplicates N: 9 18.280 2.110 0.949 0.859 1.000 0.750 CB 1.157 9 residues pruned to eliminate duplicates O: 14 26.519 2.326 0.662 0.908 0.923 0.769 CB 1.464 14 residues pruned to eliminate duplicates P: 13 21.582 2.261 0.432 0.887 1.000 0.833 CB 1.388 Q: 11 6.756 1.797 0.582 0.441 0.700 0.400 CB 1.141 R: 27 32.365 2.240 0.708 0.552 1.000 0.846 CB 1.577 27 residues pruned to eliminate duplicates S: 25 29.695 2.248 0.625 0.500 0.958 0.625 CB 1.733 T: 14 28.177 2.114 0.690 0.891 1.000 0.769 CB 1.573 13 residues pruned to eliminate duplicates U: 14 22.280 1.812 0.669 0.917 1.000 0.846 CB 1.441 V: 14 18.391 1.935 0.589 0.909 1.000 0.923 CB 1.177 12 residues pruned to eliminate duplicates W: 18 21.323 2.058 0.712 0.859 0.941 0.706 CB 1.148 15 residues pruned to eliminate duplicates X: 12 24.424 2.261 1.025 0.912 1.000 1.000 CB 1.139 14 residues pruned to eliminate duplicates Y: 11 8.825 1.986 0.337 0.440 0.800 0.700 CB 1.397 Z: 11 29.117 2.160 1.078 0.912 1.000 0.700 CB 1.453 Z: 14 29.819 1.963 0.798 0.898 1.000 0.615 CB 1.677 11 residues pruned to eliminate duplicates Z: 12 7.373 2.030 0.522 0.496 0.909 0.727 CB 0.795 Z: 56 34.535 2.198 0.723 0.493 0.891 0.564 CB 1.391 40 residues pruned to eliminate duplicates Z: 18 22.062 2.078 0.586 0.821 0.882 0.647 CB 1.393 18 residues pruned to eliminate duplicates Z: 64 35.410 2.029 0.643 0.568 0.889 0.556 CB 1.411 62 residues pruned to eliminate duplicates Z: 15 23.371 2.040 0.828 0.892 1.000 0.786 CB 1.203 15 residues pruned to eliminate duplicates Z: 11 17.075 1.916 1.119 0.515 0.900 0.800 CB 1.456 Z: 10 19.077 2.051 0.729 0.799 0.889 0.667 CB 1.553 10 residues pruned to eliminate duplicates Z: 24 24.993 2.149 0.679 0.509 0.870 0.522 CB 1.647 24 residues pruned to eliminate duplicates Z: 13 18.177 2.077 0.575 0.870 1.000 0.750 CB 1.171 13 residues pruned to eliminate duplicates Z: 13 13.087 1.969 0.684 0.519 0.750 0.417 CB 1.491 13 residues pruned to eliminate duplicates Z: 14 27.407 2.292 0.467 0.887 1.000 0.769 CB 1.630 14 residues pruned to eliminate duplicates Z: 26 31.050 2.238 0.700 0.541 0.920 0.560 CB 1.704 26 residues pruned to eliminate duplicates Z: 34 20.275 2.178 0.445 0.532 0.879 0.667 CB 1.236 34 residues pruned to eliminate duplicates Z: 14 10.683 2.007 0.582 0.373 0.769 0.538 CB 1.389 14 residues pruned to eliminate duplicates Z: 16 46.671 2.186 1.477 0.878 0.933 0.667 CB 1.730 16 residues pruned to eliminate duplicates Z: 14 28.237 2.160 1.044 0.900 1.000 0.769 CB 1.268 14 residues pruned to eliminate duplicates Z: 33 24.103 2.225 0.592 0.486 0.906 0.656 CB 1.347 33 residues pruned to eliminate duplicates Z: 12 24.376 2.025 0.690 0.912 1.000 0.909 CB 1.520 12 residues pruned to eliminate duplicates Z: 49 31.704 2.233 0.622 0.518 0.896 0.646 CB 1.386 49 residues pruned to eliminate duplicates Z: 9 23.461 2.149 0.870 0.851 1.000 0.750 CB 1.527 9 residues pruned to eliminate duplicates Z: 20 16.072 1.952 0.746 0.454 0.789 0.474 CB 1.437 20 residues pruned to eliminate duplicates Z: 74 35.131 2.187 0.545 0.550 0.918 0.685 CB 1.263 62 residues pruned to eliminate duplicates Z: 30 30.192 2.235 0.649 0.484 0.966 0.517 CB 1.601 30 residues pruned to eliminate duplicates Z: 12 20.967 2.232 0.695 0.848 0.909 0.727 CB 1.364 12 residues pruned to eliminate duplicates Z: 12 21.196 2.259 0.362 0.883 1.000 0.818 CB 1.502 12 residues pruned to eliminate duplicates Z: 31 23.007 2.229 0.629 0.502 0.900 0.633 CB 1.282 19 residues pruned to eliminate duplicates Z: 16 6.510 2.006 0.162 0.543 0.733 0.467 CB 0.943 Z: 26 19.236 2.158 0.827 0.611 0.880 0.600 CB 0.998 26 residues pruned to eliminate duplicates Z: 25 28.739 2.067 0.851 0.637 0.917 0.833 CB 1.471 25 residues pruned to eliminate duplicates Z: 11 17.990 1.923 0.801 0.849 1.000 0.900 CB 1.218 11 residues pruned to eliminate duplicates Z: 14 21.654 1.871 0.727 0.875 1.000 0.923 CB 1.352 14 residues pruned to eliminate duplicates Z: 26 22.799 2.205 0.489 0.502 0.880 0.600 CB 1.576 26 residues pruned to eliminate duplicates Z: 14 20.556 1.918 0.737 0.826 1.000 0.846 CB 1.291 14 residues pruned to eliminate duplicates Z: 24 22.570 2.049 0.304 0.688 0.957 0.696 CB 1.550 24 residues pruned to eliminate duplicates Z: 21 15.818 2.225 0.232 0.603 0.900 0.650 CB 1.300 21 residues pruned to eliminate duplicates Z: 16 45.225 2.184 1.366 0.910 1.000 0.733 CB 1.603 16 residues pruned to eliminate duplicates Z: 14 23.020 1.898 0.910 0.824 1.000 0.692 CB 1.330 14 residues pruned to eliminate duplicates Z: 11 24.297 2.303 0.690 0.912 1.000 0.800 CB 1.399 11 residues pruned to eliminate duplicates Z: 12 15.399 2.155 0.748 0.432 0.909 0.636 CB 1.455 12 residues pruned to eliminate duplicates Z: 15 44.669 2.306 1.283 0.912 0.929 0.714 CB 1.729 15 residues pruned to eliminate duplicates Z: 9 5.361 1.766 0.630 0.264 0.625 0.375 CB 1.379 9 residues pruned to eliminate duplicates Z: 11 6.894 1.703 0.610 0.264 0.800 0.100 O 1.301 Z: 53 39.066 2.310 0.744 0.543 0.865 0.558 CB 1.491 65 residues pruned to eliminate duplicates Z: 15 19.932 1.802 0.800 0.730 0.929 0.571 CB 1.438 15 residues pruned to eliminate duplicates Z: 15 22.491 2.124 0.688 0.898 0.929 0.786 CB 1.291 15 residues pruned to eliminate duplicates Z: 6 4.953 1.572 0.381 0.595 1.000 0.600 N 0.931 Z: 52 35.394 2.162 0.709 0.599 0.922 0.667 CB 1.325 52 residues pruned to eliminate duplicates Z: 14 37.712 2.227 1.037 0.905 1.000 0.769 CB 1.640 14 residues pruned to eliminate duplicates Z: 10 5.603 1.860 0.690 0.414 0.667 0.444 CB 0.975 Z: 14 25.159 1.924 0.675 0.856 0.923 0.769 CA 1.730 14 residues pruned to eliminate duplicates Z: 14 29.159 2.239 0.725 0.923 1.000 0.923 CB 1.472 14 residues pruned to eliminate duplicates Z: 7 7.874 1.610 0.958 0.762 1.000 0.500 N 0.808 Z: 12 4.917 2.041 -0.045 0.313 0.818 0.545 CB 1.144 12 residues pruned to eliminate duplicates Z: 13 21.584 1.849 1.181 0.798 0.917 0.583 CB 1.298 13 residues pruned to eliminate duplicates Z: 7 7.829 1.848 0.880 0.632 0.667 0.500 CB 1.219 7 residues pruned to eliminate duplicates Z: 7 8.559 1.907 0.697 0.619 0.833 0.667 CB 1.158 6 residues pruned to eliminate duplicates Z: 21 16.507 2.157 0.602 0.350 0.900 0.450 CB 1.396 21 residues pruned to eliminate duplicates Z: 10 8.169 1.843 0.809 0.308 0.778 0.333 CB 1.299 10 residues pruned to eliminate duplicates Z: 11 27.963 2.124 1.131 0.900 1.000 1.000 CB 1.396 11 residues pruned to eliminate duplicates Z: 14 21.958 1.870 0.788 0.915 0.923 0.846 CB 1.394 14 residues pruned to eliminate duplicates Z: 15 12.384 1.812 0.525 0.723 0.929 0.643 CB 1.054 15 residues pruned to eliminate duplicates Z: 12 30.235 2.045 0.962 0.941 1.000 1.000 CB 1.576 12 residues pruned to eliminate duplicates Z: 26 18.585 2.229 0.637 0.318 0.800 0.480 CB 1.557 26 residues pruned to eliminate duplicates Z: 25 26.182 2.287 0.485 0.510 0.958 0.500 CB 1.627 25 residues pruned to eliminate duplicates Z: 8 19.098 2.325 0.594 0.745 1.000 0.857 CB 1.565 8 residues pruned to eliminate duplicates Z: 46 29.009 2.181 0.499 0.618 0.956 0.733 CB 1.238 45 residues pruned to eliminate duplicates Z: 13 24.105 2.077 0.844 0.868 0.917 0.833 CB 1.448 13 residues pruned to eliminate duplicates Z: 15 38.005 2.206 1.337 0.895 0.857 0.714 CB 1.648 15 residues pruned to eliminate duplicates Z: 9 12.779 2.072 0.562 0.884 1.000 0.750 CB 1.009 9 residues pruned to eliminate duplicates Z: 13 20.883 2.066 0.605 0.894 1.000 0.833 CB 1.304 13 residues pruned to eliminate duplicates Z: 24 12.729 1.781 0.734 0.485 0.870 0.478 CB 1.003 10 residues pruned to eliminate duplicates Z: 7 3.014 1.716 0.569 0.199 0.833 0.333 CB 0.785 Z: 12 20.256 2.102 0.468 0.891 0.909 0.818 CB 1.566 12 residues pruned to eliminate duplicates Z: 14 19.627 1.849 0.643 0.848 1.000 0.769 CB 1.329 14 residues pruned to eliminate duplicates Z: 8 5.175 1.642 0.426 0.509 0.857 0.714 CB 0.966 Z: 8 10.615 2.147 0.574 0.484 0.857 0.571 CB 1.408 Z: 14 20.326 1.913 0.756 0.859 1.000 0.692 CB 1.235 14 residues pruned to eliminate duplicates Z: 14 23.988 1.924 0.985 0.870 0.923 0.615 CB 1.378 14 residues pruned to eliminate duplicates Z: 12 20.233 2.227 0.597 0.842 1.000 0.636 CB 1.278 12 residues pruned to eliminate duplicates Z: 15 6.000 1.760 0.277 0.351 0.786 0.500 CB 1.067 6 residues pruned to eliminate duplicates Z: 8 16.475 2.243 0.497 0.863 1.000 1.000 CB 1.361 8 residues pruned to eliminate duplicates Z: 15 12.009 1.963 1.021 0.318 0.857 0.429 CB 1.153 Z: 28 30.227 2.299 0.791 0.490 0.926 0.704 CB 1.540 28 residues pruned to eliminate duplicates Z: 17 19.709 1.932 0.577 0.886 1.000 0.812 CB 1.167 17 residues pruned to eliminate duplicates Z: 11 12.971 1.634 0.804 0.751 0.900 0.600 CB 1.236 11 residues pruned to eliminate duplicates Z: 19 9.487 1.767 0.373 0.437 0.833 0.444 CB 1.181 Z: 16 43.821 2.208 1.169 0.894 1.000 0.733 CB 1.696 16 residues pruned to eliminate duplicates Z: 14 25.853 1.868 0.944 0.882 1.000 0.846 CB 1.429 14 residues pruned to eliminate duplicates Z: 25 23.309 2.174 0.757 0.608 0.875 0.625 CB 1.284 25 residues pruned to eliminate duplicates 6 1.601 1.395 0.851 0.787 0.600 0.200 CB 0.359 ? Z: 12 19.714 2.004 1.053 0.838 0.818 0.364 CB 1.320 12 residues pruned to eliminate duplicates Z: 34 26.141 2.118 0.848 0.420 0.848 0.576 CB 1.490 34 residues pruned to eliminate duplicates Z: 31 28.564 2.030 0.894 0.520 0.867 0.700 CB 1.535 42 residues pruned to eliminate duplicates Z: 26 26.543 2.232 0.739 0.584 0.880 0.520 CB 1.435 26 residues pruned to eliminate duplicates Z: 9 12.201 1.901 0.809 0.832 0.875 0.625 CB 1.077 7 residues pruned to eliminate duplicates Z: 6 4.956 1.415 0.676 0.599 0.800 0.600 O 1.064 6 residues pruned to eliminate duplicates Z: 12 8.928 1.840 0.326 0.377 0.818 0.545 CB 1.538 Z: 14 10.427 2.082 0.420 0.456 0.923 0.769 CB 1.108 14 residues pruned to eliminate duplicates Z: 24 19.201 1.985 0.848 0.537 0.826 0.435 CB 1.274 24 residues pruned to eliminate duplicates Z: 22 22.111 2.243 0.739 0.636 0.905 0.714 CB 1.203 22 residues pruned to eliminate duplicates Z: 12 21.105 2.038 0.822 0.888 1.000 0.909 CB 1.235 12 residues pruned to eliminate duplicates Z: 14 16.019 1.925 0.675 0.834 0.923 0.769 CB 1.119 14 residues pruned to eliminate duplicates Z: 6 4.894 1.607 0.258 0.513 0.800 0.400 CB 1.336 Z: 6 4.537 2.033 0.971 0.830 0.800 0.800 CB 0.476 7 residues pruned to eliminate duplicates Z: 8 6.288 1.816 0.710 0.707 0.714 0.571 CB 0.888 Z: 19 6.799 1.776 0.309 0.379 0.722 0.556 CB 1.086 6 residues pruned to eliminate duplicates Z: 11 21.181 2.170 0.791 0.921 0.900 0.900 CB 1.348 11 residues pruned to eliminate duplicates Z: 11 12.370 2.211 0.407 0.903 1.000 1.000 CB 0.896 11 residues pruned to eliminate duplicates Z: 29 17.082 2.051 0.455 0.558 0.821 0.500 CB 1.244 29 residues pruned to eliminate duplicates Z: 6 8.074 1.994 0.608 0.892 1.000 1.000 CB 0.809 7 residues pruned to eliminate duplicates Z: 11 29.974 2.166 0.863 0.914 1.000 1.000 CB 1.661 11 residues pruned to eliminate duplicates Z: 8 6.539 1.742 0.703 0.559 0.857 0.714 CB 0.918 8 residues pruned to eliminate duplicates Z: 14 18.729 1.868 0.716 0.814 0.923 0.846 CB 1.337 14 residues pruned to eliminate duplicates Z: 15 15.865 1.930 0.727 0.433 0.929 0.786 CB 1.468 15 residues pruned to eliminate duplicates Z: 9 11.984 1.830 0.614 0.693 1.000 0.500 CB 1.203 7 residues pruned to eliminate duplicates Z: 7 5.684 2.008 0.609 0.739 0.833 0.667 CB 0.696 Z: 7 7.300 2.024 0.444 0.239 0.833 0.500 CA 1.657 7 residues pruned to eliminate duplicates Z: 9 5.900 1.741 0.601 0.362 0.750 0.500 CB 1.158 Z: 8 17.070 1.871 0.844 0.869 1.000 1.000 CB 1.365 8 residues pruned to eliminate duplicates Z: 10 7.602 1.930 0.685 0.393 0.778 0.333 CB 1.122 10 residues pruned to eliminate duplicates Z: 8 6.842 1.838 0.779 0.460 0.571 0.286 N 1.442 Z: 49 40.830 2.082 0.872 0.602 0.938 0.667 CB 1.464 49 residues pruned to eliminate duplicates Z: 13 22.567 1.937 0.943 0.872 1.000 0.667 CB 1.262 14 residues pruned to eliminate duplicates Z: 17 11.348 2.183 0.393 0.335 0.750 0.375 CB 1.491 17 residues pruned to eliminate duplicates Z: 7 6.118 1.580 0.939 0.837 1.000 0.667 CB 0.610 Z: 11 3.597 1.770 0.415 0.387 0.800 0.700 CB 0.640 Z: 14 19.576 1.871 0.814 0.840 1.000 0.769 CB 1.193 14 residues pruned to eliminate duplicates Z: 57 31.401 1.974 0.675 0.487 0.893 0.429 CB 1.440 57 residues pruned to eliminate duplicates Z: 10 5.651 2.091 0.526 0.271 0.556 0.444 CB 1.378 9 residues pruned to eliminate duplicates Z: 9 6.592 1.785 0.382 0.448 0.875 0.500 CB 1.139 9 residues pruned to eliminate duplicates Z: 12 4.871 1.817 0.594 0.250 0.636 0.182 CB 1.063 Z: 13 26.173 1.988 0.910 0.900 0.917 0.833 CB 1.551 13 residues pruned to eliminate duplicates Z: 22 25.076 2.077 0.800 0.590 0.810 0.762 CB 1.659 22 residues pruned to eliminate duplicates Z: 6 6.855 2.237 0.069 0.477 0.800 0.400 CB 1.641 6 residues pruned to eliminate duplicates Z: 13 30.412 1.957 1.135 0.869 1.000 0.333 CB 1.535 13 residues pruned to eliminate duplicates Z: 13 7.759 1.715 0.935 0.314 0.833 0.417 CB 0.996 12 residues pruned to eliminate duplicates Z: 13 30.518 2.065 0.757 0.933 1.000 1.000 CB 1.695 13 residues pruned to eliminate duplicates Z: 14 20.177 2.112 0.684 0.908 1.000 1.000 CB 1.117 14 residues pruned to eliminate duplicates Z: 13 19.733 2.062 0.922 0.866 0.917 0.667 CB 1.148 13 residues pruned to eliminate duplicates Z: 16 10.948 1.945 0.563 0.435 0.800 0.600 CB 1.243 16 residues pruned to eliminate duplicates Z: 24 29.190 2.076 0.920 0.642 0.913 0.739 CB 1.464 24 residues pruned to eliminate duplicates Z: 22 23.919 2.122 0.872 0.487 0.810 0.429 CB 1.645 22 residues pruned to eliminate duplicates Z: 8 9.704 1.874 0.783 0.488 0.857 0.714 CB 1.295 Z: 26 30.759 2.304 0.877 0.588 0.840 0.600 CB 1.555 32 residues pruned to eliminate duplicates Z: 18 21.701 2.135 0.731 0.558 0.882 0.647 CB 1.526 18 residues pruned to eliminate duplicates Z: 7 6.436 1.803 0.601 0.488 0.667 0.500 CB 1.382 Z: 12 4.790 1.819 0.726 0.334 0.727 0.455 CB 0.758 10 residues pruned to eliminate duplicates Z: 17 8.664 1.960 0.408 0.218 0.875 0.375 CB 1.250 17 residues pruned to eliminate duplicates Z: 35 19.860 2.034 0.551 0.587 0.882 0.676 CB 1.126 35 residues pruned to eliminate duplicates Z: 7 7.678 1.826 0.563 0.670 0.833 0.667 CB 1.127 Z: 9 3.926 1.794 0.450 0.200 0.500 0.375 CA 1.524 Z: 50 32.653 2.033 0.742 0.556 0.837 0.592 CB 1.491 50 residues pruned to eliminate duplicates Z: 18 25.056 2.028 0.943 0.829 0.882 0.588 CB 1.315 18 residues pruned to eliminate duplicates Z: 8 10.680 2.123 0.433 0.507 0.857 0.429 CB 1.538 8 residues pruned to eliminate duplicates Z: 9 7.515 1.831 0.315 0.886 1.000 0.875 CB 0.796 5 residues pruned to eliminate duplicates Z: 7 5.658 1.663 1.203 0.454 0.667 0.500 CB 0.991 Z: 10 4.708 1.763 0.943 0.827 0.889 0.667 CB 0.388 4 residues pruned to eliminate duplicates Z: 11 5.466 1.796 0.386 0.596 0.900 0.700 CB 0.703 6 residues pruned to eliminate duplicates Z: 12 11.272 1.976 0.453 0.357 0.909 0.455 CB 1.519 12 residues pruned to eliminate duplicates Z: 6 3.800 1.491 0.918 0.321 0.600 0.600 O 1.207 Z: 10 3.611 1.367 0.770 0.397 0.778 0.444 CB 0.713 10 residues pruned to eliminate duplicates Z: 6 14.717 1.881 0.850 0.740 1.000 0.600 N 1.525 6 residues pruned to eliminate duplicates Z: 6 21.058 2.254 0.975 0.757 1.000 1.000 CB 1.684 8 residues pruned to eliminate duplicates Z: 24 31.568 2.048 1.036 0.686 0.913 0.783 CB 1.458 24 residues pruned to eliminate duplicates Z: 11 8.189 1.875 0.669 0.518 0.800 0.700 CB 1.016 Z: 9 15.348 1.920 0.933 0.862 1.000 0.625 CB 1.074 9 residues pruned to eliminate duplicates Z: 31 18.129 2.086 0.706 0.469 0.833 0.467 CB 1.152 31 residues pruned to eliminate duplicates Z: 8 5.032 1.789 0.715 0.754 1.000 0.429 CB 0.494 8 residues pruned to eliminate duplicates Z: 6 3.940 1.653 1.019 0.371 0.600 0.400 CB 1.010 Z: 8 3.431 1.842 0.243 0.261 0.714 0.286 CA 1.042 Z: 6 8.206 1.829 0.498 0.867 1.000 0.800 O 0.979 5 residues pruned to eliminate duplicates Z: 12 20.409 2.057 0.741 0.865 1.000 0.818 CB 1.259 12 residues pruned to eliminate duplicates Z: 31 28.437 2.135 0.735 0.501 0.967 0.700 CB 1.450 31 residues pruned to eliminate duplicates Z: 6 2.964 1.462 0.617 0.603 1.000 0.600 CB 0.508 Z: 11 24.403 2.028 1.013 0.924 1.000 0.800 CB 1.327 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 4.530 1.708 0.748 0.518 0.889 0.444 CB 0.559 10 residues pruned to eliminate duplicates Z: 9 5.814 1.864 0.523 0.696 0.875 0.625 CB 0.692 9 residues pruned to eliminate duplicates Z: 6 3.265 1.894 1.185 0.793 0.800 0.600 CB 0.341 6 residues pruned to eliminate duplicates Z: 8 7.350 1.913 0.492 0.634 0.857 0.429 CB 1.001 8 residues pruned to eliminate duplicates Z: 9 8.112 1.857 0.927 0.821 1.000 0.500 CB 0.607 8 residues pruned to eliminate duplicates Z: 15 22.856 1.859 0.486 0.881 1.000 0.786 O 1.601 15 residues pruned to eliminate duplicates Z: 50 31.489 2.037 0.684 0.554 0.857 0.429 CB 1.451 50 residues pruned to eliminate duplicates Z: 27 26.044 2.055 0.785 0.629 0.885 0.692 CB 1.394 27 residues pruned to eliminate duplicates Z: 42 36.701 2.060 0.847 0.640 0.902 0.659 CB 1.464 42 residues pruned to eliminate duplicates Z: 13 28.604 2.070 0.918 0.918 0.917 0.917 CB 1.600 13 residues pruned to eliminate duplicates Z: 40 23.699 2.028 0.613 0.537 0.821 0.462 CB 1.364 40 residues pruned to eliminate duplicates Z: 37 34.245 2.087 0.879 0.619 0.889 0.583 CB 1.464 37 residues pruned to eliminate duplicates Z: 28 29.670 2.059 0.989 0.594 0.926 0.519 CB 1.377 28 residues pruned to eliminate duplicates Z: 37 32.237 2.090 0.854 0.622 0.861 0.528 CB 1.435 37 residues pruned to eliminate duplicates Z: 41 36.763 2.082 0.938 0.637 0.900 0.725 CB 1.407 41 residues pruned to eliminate duplicates Z: 39 19.212 1.890 0.733 0.493 0.868 0.526 CB 1.104 39 residues pruned to eliminate duplicates Z: 49 37.811 2.052 0.817 0.609 0.896 0.604 CB 1.473 47 residues pruned to eliminate duplicates Z: 12 24.618 2.049 1.150 0.842 0.909 0.727 CB 1.381 12 residues pruned to eliminate duplicates Z: 54 35.938 2.041 0.796 0.590 0.868 0.660 CB 1.424 54 residues pruned to eliminate duplicates Z: 28 25.728 2.021 0.771 0.639 0.889 0.519 CB 1.366 28 residues pruned to eliminate duplicates Z: 58 37.599 2.012 0.961 0.589 0.877 0.526 CB 1.322 60 residues pruned to eliminate duplicates Z: 7 5.671 1.589 0.956 0.579 0.667 0.667 CA 1.035 7 residues pruned to eliminate duplicates Z: 15 16.493 2.031 0.478 0.474 0.929 0.714 CA 1.625 15 residues pruned to eliminate duplicates Z: 57 38.786 2.069 0.698 0.588 0.911 0.625 CB 1.488 57 residues pruned to eliminate duplicates Z: 19 15.934 1.978 0.430 0.514 0.889 0.611 CB 1.473 19 residues pruned to eliminate duplicates Z: 16 27.372 2.272 0.652 0.816 0.933 0.800 CB 1.533 16 residues pruned to eliminate duplicates Z: 61 37.617 2.085 0.660 0.632 0.883 0.667 CB 1.403 61 residues pruned to eliminate duplicates Z: 17 22.843 2.157 0.589 0.682 0.875 0.750 CB 1.611 17 residues pruned to eliminate duplicates Z: 67 40.484 2.069 0.725 0.631 0.894 0.636 CB 1.381 67 residues pruned to eliminate duplicates Z: 56 36.585 2.055 0.847 0.602 0.836 0.582 CB 1.411 56 residues pruned to eliminate duplicates Z: 26 25.721 2.012 0.587 0.603 0.960 0.560 CB 1.521 26 residues pruned to eliminate duplicates Z: 61 42.902 2.080 0.833 0.633 0.933 0.500 CB 1.373 61 residues pruned to eliminate duplicates Z: 62 38.690 2.056 0.750 0.592 0.902 0.574 CB 1.397 62 residues pruned to eliminate duplicates Z: 12 23.612 2.285 0.508 0.922 1.000 1.000 CB 1.453 12 residues pruned to eliminate duplicates Z: 63 44.740 2.080 0.812 0.622 0.903 0.645 CB 1.489 64 residues pruned to eliminate duplicates Z: 13 27.463 2.313 0.839 0.899 0.917 0.833 CB 1.453 13 residues pruned to eliminate duplicates Z: 16 23.505 2.117 0.661 0.860 1.000 0.733 CB 1.270 16 residues pruned to eliminate duplicates Z: 51 38.361 2.085 0.800 0.636 0.920 0.580 CB 1.383 51 residues pruned to eliminate duplicates Z: 14 26.092 2.225 0.697 0.910 1.000 0.846 CB 1.359 14 residues pruned to eliminate duplicates Z: 12 9.478 1.799 0.795 0.372 0.818 0.545 CB 1.241 12 residues pruned to eliminate duplicates Z: 10 7.519 1.832 0.547 0.257 0.889 0.444 CB 1.314 10 residues pruned to eliminate duplicates Z: 9 7.917 2.006 0.608 0.365 0.750 0.500 CB 1.338 9 residues pruned to eliminate duplicates Z: 8 11.128 2.011 0.803 0.425 0.714 0.429 CB 1.756 8 residues pruned to eliminate duplicates Z: 13 11.283 2.030 0.770 0.348 0.750 0.500 CB 1.425 13 residues pruned to eliminate duplicates Z: 9 11.504 2.110 0.609 0.468 0.875 0.375 CB 1.415 9 residues pruned to eliminate duplicates Z: 32 30.526 2.397 0.671 0.515 0.903 0.645 CB 1.493 32 residues pruned to eliminate duplicates Z: 27 24.797 2.176 0.954 0.563 0.808 0.538 CB 1.332 26 residues pruned to eliminate duplicates Z: 8 4.010 1.664 0.923 0.325 0.571 0.286 N 1.005 8 residues pruned to eliminate duplicates Z: 16 8.602 1.931 0.803 0.313 0.800 0.467 CB 0.981 16 residues pruned to eliminate duplicates Z: 36 27.350 2.304 0.481 0.463 0.914 0.629 CB 1.538 36 residues pruned to eliminate duplicates Z: 34 34.497 2.330 0.854 0.516 0.909 0.576 CB 1.504 34 residues pruned to eliminate duplicates Z: 39 31.675 2.259 0.687 0.599 0.842 0.579 CB 1.456 39 residues pruned to eliminate duplicates Z: 38 31.696 2.299 0.569 0.611 0.865 0.622 CB 1.503 38 residues pruned to eliminate duplicates Z: 97 52.389 2.254 0.787 0.519 0.896 0.531 CB 1.454 97 residues pruned to eliminate duplicates Z: 59 36.948 2.253 0.649 0.477 0.897 0.500 CB 1.491 59 residues pruned to eliminate duplicates Z: 68 50.000 2.288 0.864 0.551 0.896 0.597 CB 1.522 75 residues pruned to eliminate duplicates Z: 13 15.678 2.115 0.629 0.798 0.833 0.750 CB 1.215 13 residues pruned to eliminate duplicates Z: 13 17.152 2.110 0.508 0.787 0.833 0.750 CB 1.451 13 residues pruned to eliminate duplicates Z: 11 25.778 2.219 0.862 0.888 1.000 0.700 CB 1.422 11 residues pruned to eliminate duplicates Z: 12 21.777 2.126 0.812 0.741 1.000 0.636 CB 1.373 12 residues pruned to eliminate duplicates Z: 13 20.609 2.081 0.636 0.754 1.000 0.917 CB 1.393 13 residues pruned to eliminate duplicates Z: 11 17.503 2.194 0.464 0.915 0.900 0.900 CB 1.353 11 residues pruned to eliminate duplicates Z: 13 21.178 2.102 0.535 0.760 1.000 0.833 CB 1.504 13 residues pruned to eliminate duplicates Z: 11 18.746 2.132 0.546 0.846 0.900 0.800 CB 1.484 11 residues pruned to eliminate duplicates Z: 47 38.802 2.152 0.814 0.619 0.935 0.696 CB 1.401 47 residues pruned to eliminate duplicates Z: 19 15.437 1.978 0.646 0.610 0.833 0.611 CB 1.208 19 residues pruned to eliminate duplicates Z: 24 16.018 2.078 0.399 0.566 0.870 0.565 CB 1.239 24 residues pruned to eliminate duplicates Z: 25 11.734 2.106 0.508 0.576 0.833 0.583 CB 0.841 25 residues pruned to eliminate duplicates Z: 37 25.535 2.098 0.759 0.621 0.861 0.639 CB 1.194 37 residues pruned to eliminate duplicates Z: 37 24.830 2.153 0.630 0.644 0.917 0.611 CB 1.125 37 residues pruned to eliminate duplicates Z: 23 20.700 2.149 0.651 0.661 0.955 0.727 CB 1.122 23 residues pruned to eliminate duplicates Z: 25 19.278 2.106 0.549 0.637 0.958 0.750 CB 1.108 25 residues pruned to eliminate duplicates Z: 25 19.511 2.118 0.566 0.605 0.875 0.667 CB 1.241 25 residues pruned to eliminate duplicates Z: 45 29.980 2.173 0.714 0.643 0.909 0.545 CB 1.168 45 residues pruned to eliminate duplicates Z: 20 12.499 2.078 0.629 0.554 0.842 0.474 CB 0.954 20 residues pruned to eliminate duplicates Z: 45 27.055 2.187 0.522 0.635 0.909 0.614 CB 1.187 45 residues pruned to eliminate duplicates Z: 25 21.546 2.083 0.700 0.622 0.917 0.875 CB 1.208 25 residues pruned to eliminate duplicates Z: 43 26.952 2.155 0.703 0.612 0.929 0.667 CB 1.097 43 residues pruned to eliminate duplicates Z: 46 26.640 2.191 0.603 0.610 0.911 0.711 CB 1.118 46 residues pruned to eliminate duplicates Z: 45 32.051 2.164 0.787 0.614 0.932 0.750 CB 1.203 45 residues pruned to eliminate duplicates Z: 25 18.891 2.150 0.580 0.586 0.917 0.625 CB 1.141 25 residues pruned to eliminate duplicates Z: 12 22.917 2.272 0.892 0.883 1.000 0.727 CB 1.162 12 residues pruned to eliminate duplicates Z: 51 30.999 2.219 0.644 0.578 0.940 0.640 CB 1.187 51 residues pruned to eliminate duplicates Z: 24 19.405 2.188 0.624 0.601 0.957 0.478 CB 1.082 24 residues pruned to eliminate duplicates Z: 51 25.994 2.132 0.679 0.556 0.920 0.680 CB 1.057 51 residues pruned to eliminate duplicates Z: 26 16.435 2.083 0.714 0.557 0.880 0.360 CB 0.990 26 residues pruned to eliminate duplicates Z: 18 17.788 2.131 0.599 0.587 0.824 0.529 CB 1.415 18 residues pruned to eliminate duplicates Z: 34 21.759 2.221 0.519 0.549 0.909 0.636 CB 1.177 34 residues pruned to eliminate duplicates Z: 24 19.203 2.181 0.728 0.623 0.913 0.522 CB 1.037 24 residues pruned to eliminate duplicates Z: 21 26.918 2.265 0.849 0.692 0.950 0.650 CB 1.270 21 residues pruned to eliminate duplicates Z: 104 47.376 2.202 0.670 0.545 0.903 0.670 CB 1.345 116 residues pruned to eliminate duplicates Z: 21 22.555 2.261 0.571 0.644 0.900 0.700 CB 1.379 21 residues pruned to eliminate duplicates Z: 33 22.208 2.199 0.486 0.522 0.906 0.594 CB 1.297 33 residues pruned to eliminate duplicates Z: 45 29.660 2.212 0.615 0.614 0.909 0.636 CB 1.237 45 residues pruned to eliminate duplicates Z: 43 28.351 2.135 0.735 0.476 0.929 0.595 CB 1.303 43 residues pruned to eliminate duplicates Z: 9 8.443 2.165 0.404 0.430 0.750 0.250 CB 1.408 9 residues pruned to eliminate duplicates Z: 29 20.290 2.158 0.614 0.435 0.857 0.607 CB 1.374 29 residues pruned to eliminate duplicates Z: 57 34.622 2.166 0.833 0.476 0.929 0.571 CB 1.285 57 residues pruned to eliminate duplicates Z: 34 30.637 2.289 0.669 0.601 0.909 0.636 CB 1.395 34 residues pruned to eliminate duplicates Z: 74 36.423 2.166 0.620 0.543 0.904 0.644 CB 1.288 74 residues pruned to eliminate duplicates Z: 30 25.434 2.219 0.792 0.467 0.897 0.586 CB 1.370 30 residues pruned to eliminate duplicates Z: 69 34.082 2.178 0.577 0.495 0.912 0.632 CB 1.326 69 residues pruned to eliminate duplicates Z: 36 26.784 2.228 0.644 0.491 0.971 0.771 CB 1.284 36 residues pruned to eliminate duplicates Z: 56 31.924 2.201 0.583 0.574 0.909 0.636 CB 1.265 56 residues pruned to eliminate duplicates Z: 28 25.234 2.236 0.628 0.481 0.889 0.741 CB 1.531 28 residues pruned to eliminate duplicates Z: 36 26.946 2.228 0.511 0.551 0.914 0.600 CB 1.408 36 residues pruned to eliminate duplicates Z: 22 25.782 2.294 0.782 0.494 0.952 0.714 CB 1.454 22 residues pruned to eliminate duplicates Z: 50 33.749 2.214 0.806 0.594 0.918 0.551 CB 1.200 50 residues pruned to eliminate duplicates Z: 27 27.522 2.264 0.595 0.530 0.923 0.769 CB 1.572 27 residues pruned to eliminate duplicates Z: 47 34.507 2.250 0.682 0.539 0.935 0.674 CB 1.385 47 residues pruned to eliminate duplicates Z: 27 26.621 2.257 0.753 0.531 0.962 0.769 CB 1.331 27 residues pruned to eliminate duplicates Z: 60 34.442 2.214 0.679 0.520 0.949 0.746 CB 1.247 60 residues pruned to eliminate duplicates Z: 22 27.442 2.308 0.748 0.463 0.905 0.619 CB 1.703 22 residues pruned to eliminate duplicates Z: 48 30.682 2.233 0.637 0.544 0.894 0.745 CB 1.313 48 residues pruned to eliminate duplicates Z: 36 30.410 2.244 0.734 0.525 0.943 0.629 CB 1.368 36 residues pruned to eliminate duplicates Z: 51 31.919 2.202 0.528 0.560 0.920 0.660 CB 1.376 51 residues pruned to eliminate duplicates Z: 30 34.117 2.198 0.905 0.560 0.966 0.724 CB 1.479 30 residues pruned to eliminate duplicates Z: 62 38.438 2.221 0.710 0.544 0.967 0.754 CB 1.284 62 residues pruned to eliminate duplicates Z: 68 43.753 2.188 0.783 0.534 0.925 0.672 CB 1.432 77 residues pruned to eliminate duplicates 6 1.943 1.586 0.929 0.234 0.400 0.200 CB 0.968 ? Z: 15 15.615 1.919 0.522 0.776 0.929 0.786 CB 1.205 15 residues pruned to eliminate duplicates Z: 85 42.026 2.153 0.663 0.503 0.893 0.702 CB 1.431 11 residues pruned to eliminate duplicates Z: 13 19.881 1.970 0.743 0.821 1.000 0.833 CB 1.266 13 residues pruned to eliminate duplicates Z: 14 18.666 2.033 0.797 0.696 0.846 0.692 CB 1.400 14 residues pruned to eliminate duplicates Z: 13 19.382 2.003 0.828 0.752 0.917 0.750 CB 1.331 13 residues pruned to eliminate duplicates Z: 13 19.786 1.993 0.764 0.774 0.833 0.750 CB 1.530 13 residues pruned to eliminate duplicates Z: 12 17.889 2.086 0.764 0.737 0.909 0.545 CB 1.303 12 residues pruned to eliminate duplicates Z: 17 14.759 1.944 0.703 0.594 0.750 0.500 CB 1.358 17 residues pruned to eliminate duplicates Z: 17 13.915 1.957 0.616 0.573 0.750 0.562 CB 1.366 17 residues pruned to eliminate duplicates Z: 24 25.757 2.066 1.005 0.573 0.826 0.696 CB 1.462 24 residues pruned to eliminate duplicates Z: 24 28.704 2.103 0.893 0.631 0.870 0.739 CB 1.529 24 residues pruned to eliminate duplicates Z: 23 34.641 2.121 1.128 0.684 0.909 0.727 CB 1.520 23 residues pruned to eliminate duplicates Z: 29 29.474 2.061 1.018 0.559 0.857 0.607 CB 1.476 29 residues pruned to eliminate duplicates Z: 26 29.922 1.981 1.031 0.634 0.880 0.800 CB 1.491 26 residues pruned to eliminate duplicates Z: 25 26.608 2.062 0.826 0.606 0.917 0.750 CB 1.424 25 residues pruned to eliminate duplicates Z: 15 13.901 1.929 1.007 0.402 0.786 0.571 CB 1.354 15 residues pruned to eliminate duplicates Z: 20 19.500 1.966 0.791 0.438 0.895 0.632 CB 1.514 20 residues pruned to eliminate duplicates Z: 26 23.316 2.043 0.654 0.596 0.880 0.680 CB 1.431 26 residues pruned to eliminate duplicates Z: 17 8.679 1.923 0.677 0.257 0.625 0.375 N 1.422 17 residues pruned to eliminate duplicates Z: 25 27.091 2.066 0.721 0.643 0.917 0.667 CB 1.484 25 residues pruned to eliminate duplicates Z: 25 30.068 2.087 0.963 0.607 0.917 0.708 CB 1.476 25 residues pruned to eliminate duplicates Z: 14 20.295 1.979 0.948 0.486 1.000 0.692 N 1.481 14 residues pruned to eliminate duplicates Z: 26 27.393 2.080 0.936 0.557 0.880 0.680 CB 1.463 26 residues pruned to eliminate duplicates Z: 34 36.401 2.101 0.908 0.614 0.939 0.667 CB 1.511 34 residues pruned to eliminate duplicates Z: 35 28.865 2.076 0.795 0.566 0.912 0.706 CB 1.367 35 residues pruned to eliminate duplicates Z: 11 11.832 2.121 0.449 0.606 0.800 0.500 CB 1.377 11 residues pruned to eliminate duplicates Z: 9 18.305 2.259 0.874 0.593 0.875 0.500 CA 1.598 9 residues pruned to eliminate duplicates Z: 27 23.771 2.172 0.571 0.443 0.962 0.538 CB 1.506 27 residues pruned to eliminate duplicates Z: 13 17.663 2.174 0.638 0.548 0.917 0.750 CB 1.491 13 residues pruned to eliminate duplicates Z: 13 18.368 2.083 0.798 0.543 1.000 0.583 CA 1.357 13 residues pruned to eliminate duplicates Z: 8 20.494 2.258 1.097 0.766 0.857 0.571 CB 1.508 8 residues pruned to eliminate duplicates Z: 33 25.412 2.183 0.707 0.373 0.875 0.406 CB 1.578 33 residues pruned to eliminate duplicates Z: 31 27.283 2.185 0.658 0.475 0.900 0.600 CB 1.567 31 residues pruned to eliminate duplicates Z: 35 31.078 2.108 0.864 0.438 0.912 0.588 CB 1.586 35 residues pruned to eliminate duplicates Z: 28 29.152 2.246 0.732 0.495 0.926 0.593 CB 1.566 28 residues pruned to eliminate duplicates Z: 29 30.934 2.221 0.647 0.507 0.964 0.607 CB 1.646 29 residues pruned to eliminate duplicates Z: 29 28.035 2.205 0.709 0.475 0.893 0.429 CB 1.614 29 residues pruned to eliminate duplicates Z: 36 22.310 2.057 0.610 0.411 0.857 0.514 CB 1.458 36 residues pruned to eliminate duplicates Z: 19 25.340 2.216 0.753 0.528 0.889 0.611 CB 1.683 19 residues pruned to eliminate duplicates Z: 28 24.045 2.193 0.746 0.473 0.815 0.444 CB 1.526 28 residues pruned to eliminate duplicates Z: 40 35.964 2.200 0.860 0.469 0.897 0.487 CB 1.619 40 residues pruned to eliminate duplicates Z: 30 27.613 2.217 0.787 0.440 0.828 0.517 CB 1.663 30 residues pruned to eliminate duplicates Z: 30 28.593 2.161 0.809 0.471 0.862 0.621 CB 1.623 30 residues pruned to eliminate duplicates Z: 33 30.457 2.194 0.807 0.479 0.875 0.562 CB 1.585 33 residues pruned to eliminate duplicates Z: 31 28.228 2.229 0.769 0.422 0.867 0.567 CB 1.636 31 residues pruned to eliminate duplicates Z: 29 26.909 2.144 0.775 0.449 0.857 0.607 CB 1.643 29 residues pruned to eliminate duplicates Z: 31 27.896 2.178 0.860 0.465 0.867 0.500 CB 1.504 31 residues pruned to eliminate duplicates Z: 27 26.375 2.212 0.797 0.476 0.885 0.577 CB 1.507 27 residues pruned to eliminate duplicates Z: 32 24.751 2.164 0.761 0.370 0.839 0.548 CB 1.598 32 residues pruned to eliminate duplicates Z: 30 28.142 2.206 0.845 0.463 0.862 0.621 CB 1.547 30 residues pruned to eliminate duplicates Z: 33 27.706 2.208 0.743 0.431 0.906 0.500 CB 1.509 33 residues pruned to eliminate duplicates Z: 40 29.876 2.160 0.745 0.404 0.872 0.436 CB 1.610 40 residues pruned to eliminate duplicates Z: 32 27.063 2.222 0.784 0.423 0.839 0.548 CB 1.584 32 residues pruned to eliminate duplicates Z: 13 11.581 2.187 0.596 0.459 0.750 0.500 CB 1.331 14 residues pruned to eliminate duplicates Z: 6 6.202 2.209 -0.008 0.806 0.800 0.800 O 1.211 6 residues pruned to eliminate duplicates Z: 21 19.021 2.157 0.551 0.640 0.850 0.550 CB 1.312 21 residues pruned to eliminate duplicates Z: 17 31.197 2.272 1.001 0.775 0.938 0.750 CB 1.435 17 residues pruned to eliminate duplicates Z: 25 24.433 2.201 0.681 0.579 0.875 0.542 CB 1.428 25 residues pruned to eliminate duplicates Z: 14 39.706 2.326 1.283 0.881 1.000 0.769 CB 1.502 14 residues pruned to eliminate duplicates Z: 17 32.961 2.326 1.168 0.745 0.875 0.688 CB 1.501 17 residues pruned to eliminate duplicates Z: 18 32.861 2.358 0.954 0.694 0.941 0.647 CB 1.539 18 residues pruned to eliminate duplicates Z: 20 27.276 2.156 0.969 0.638 0.842 0.737 CB 1.538 20 residues pruned to eliminate duplicates Z: 31 35.804 2.338 0.830 0.552 0.900 0.700 CB 1.614 31 residues pruned to eliminate duplicates Z: 18 34.393 2.372 0.992 0.703 0.941 0.706 CB 1.560 18 residues pruned to eliminate duplicates Z: 15 40.965 2.355 1.550 0.843 0.929 0.571 CB 1.462 15 residues pruned to eliminate duplicates Z: 32 32.639 2.234 0.863 0.478 0.935 0.419 CB 1.540 32 residues pruned to eliminate duplicates Z: 32 30.526 2.238 0.842 0.524 0.935 0.677 CB 1.389 32 residues pruned to eliminate duplicates Z: 32 34.737 2.334 0.725 0.570 0.935 0.581 CB 1.549 32 residues pruned to eliminate duplicates Z: 33 35.087 2.301 0.800 0.514 0.906 0.656 CB 1.629 33 residues pruned to eliminate duplicates Z: 28 30.206 2.319 0.785 0.516 0.926 0.704 CB 1.492 28 residues pruned to eliminate duplicates Z: 27 32.977 2.286 1.015 0.538 0.962 0.538 CB 1.407 27 residues pruned to eliminate duplicates Z: 22 18.892 2.067 0.857 0.303 0.857 0.333 CB 1.561 22 residues pruned to eliminate duplicates Z: 19 9.664 2.119 0.637 0.225 0.778 0.278 CB 1.164 19 residues pruned to eliminate duplicates Z: 20 14.367 2.093 0.939 0.309 0.737 0.368 CB 1.363 20 residues pruned to eliminate duplicates Z: 17 16.216 2.252 0.781 0.293 0.875 0.500 CB 1.457 17 residues pruned to eliminate duplicates Z: 17 18.899 2.280 0.752 0.317 0.938 0.562 CB 1.545 17 residues pruned to eliminate duplicates Z: 48 25.258 2.240 0.575 0.397 0.830 0.447 CB 1.403 48 residues pruned to eliminate duplicates Z: 17 20.410 2.218 0.851 0.328 1.000 0.625 CB 1.500 17 residues pruned to eliminate duplicates Z: 35 21.117 2.307 0.342 0.429 0.824 0.529 CB 1.529 35 residues pruned to eliminate duplicates Z: 34 28.237 2.222 0.857 0.439 0.909 0.455 CB 1.396 34 residues pruned to eliminate duplicates Z: 23 9.687 1.886 0.528 0.499 0.727 0.500 CB 0.986 39 residues pruned to eliminate duplicates Z: 30 20.161 2.297 0.684 0.428 0.793 0.414 CB 1.315 30 residues pruned to eliminate duplicates Z: 46 36.431 2.312 0.871 0.518 0.889 0.622 CB 1.388 46 residues pruned to eliminate duplicates Z: 36 21.664 2.294 0.466 0.360 0.800 0.457 CB 1.584 43 residues pruned to eliminate duplicates Z: 35 21.745 2.266 0.294 0.433 0.882 0.382 CB 1.545 35 residues pruned to eliminate duplicates Z: 57 40.213 2.326 0.757 0.513 0.911 0.643 CB 1.425 57 residues pruned to eliminate duplicates Z: 33 23.660 2.341 0.565 0.441 0.781 0.562 CB 1.552 33 residues pruned to eliminate duplicates Z: 55 39.323 2.345 0.749 0.484 0.889 0.537 CB 1.491 55 residues pruned to eliminate duplicates Z: 56 39.515 2.296 0.753 0.520 0.855 0.673 CB 1.518 56 residues pruned to eliminate duplicates Z: 61 34.993 2.244 0.741 0.489 0.867 0.617 CB 1.349 61 residues pruned to eliminate duplicates Z: 55 37.742 2.295 0.822 0.538 0.889 0.537 CB 1.331 55 residues pruned to eliminate duplicates Z: 13 21.941 2.390 0.597 0.590 0.917 0.500 CB 1.661 13 residues pruned to eliminate duplicates Z: 49 44.897 2.331 0.882 0.551 0.958 0.667 CB 1.466 49 residues pruned to eliminate duplicates Z: 25 21.897 2.381 0.536 0.520 0.875 0.583 CB 1.368 25 residues pruned to eliminate duplicates Z: 35 26.406 2.289 0.637 0.468 0.824 0.382 CB 1.516 35 residues pruned to eliminate duplicates Z: 32 26.692 2.341 0.573 0.510 0.871 0.548 CB 1.480 32 residues pruned to eliminate duplicates 243 residues left after pruning, divided into chains as follows: A: 24 B: 8 C: 170 D: 34 E: 7 CC for partial structure against native data = 37.10 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.834, Connect. = 0.718 for dens.mod. cycle 1 = 0.300, Contrast = 0.958, Connect. = 0.748 for dens.mod. cycle 2 = 0.300, Contrast = 1.111, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 1.134, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 1.147, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 1.147, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 1.146, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 1.141, Connect. = 0.771 for dens.mod. cycle 8 = 0.300, Contrast = 1.136, Connect. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 1.131, Connect. = 0.770 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.53 - 4.35 - 3.78 - 3.43 - 3.17 - 2.98 - 2.83 - 2.70 - 2.60 - 2.51 0.773 0.791 0.784 0.755 0.742 0.705 0.701 0.687 0.635 0.581 0.870 0.902 0.888 0.860 0.855 0.825 0.818 0.808 0.753 0.677 N 2566 2572 2588 2539 2645 2558 2536 2657 2423 2518 Estimated mean FOM = 0.716 Pseudo-free CC = 73.84 % Best trace (cycle 4 with CC 37.10%) was saved as ./1vjr-2.5-parrot-hancs/1vjr-2.5-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 3.5 - FFTs and peak-searches 5.7 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 327.6 - Tripeptide search 3896.9 - Chain tracing 0.0 - NCS analysis 13.4 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:24:59 Total time: 4247.76 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 71.12 Used memory is bytes: 19847552