null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:19:18 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: ./2pn1-2.0-parrot-noncs/2pn1-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2pn1-2.0-parrot-noncs/2pn1-2.0-parrot-noncs.ins Phases from ./2pn1-2.0-parrot-noncs/2pn1-2.0-parrot-noncs.phi Native data from ./2pn1-2.0-parrot-noncs/2pn1-2.0-parrot-noncs.hkl Listing output to ./2pn1-2.0-parrot-noncs/2pn1-2.0-parrot-noncs.lst Phases output to ./2pn1-2.0-parrot-noncs/2pn1-2.0-parrot-noncs.phs Poly-Ala trace output to ./2pn1-2.0-parrot-noncs/2pn1-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 1 2 1 Allowed origin shift code: 3 23353 Reflections read from file ./2pn1-2.0-parrot-noncs/2pn1-2.0-parrot-noncs.phi 23353 Reflections read from file ./2pn1-2.0-parrot-noncs/2pn1-2.0-parrot-noncs.hkl 23353 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by -0.000028h^2 +0.000023k^2 -0.000055l^2 +0.000000kl -0.000183hl +0.000000hk 411 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 256 x 128 x 58 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.665 = 0.293, Contrast = 0.058, Connect. = 0.556 for dens.mod. cycle 1 = 0.297, Contrast = 0.137, Connect. = 0.546 for dens.mod. cycle 2 = 0.300, Contrast = 0.232, Connect. = 0.610 for dens.mod. cycle 3 = 0.300, Contrast = 0.312, Connect. = 0.653 for dens.mod. cycle 4 = 0.300, Contrast = 0.378, Connect. = 0.684 for dens.mod. cycle 5 = 0.300, Contrast = 0.438, Connect. = 0.708 for dens.mod. cycle 6 = 0.300, Contrast = 0.486, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.528, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.560, Connect. = 0.752 for dens.mod. cycle 9 = 0.300, Contrast = 0.582, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2168 peaks > 0.5 sigma used to seed fragment search Space for about 391 unique residues taking solvent into account 351 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 10.133 1.789 0.258 0.465 1.000 0.500 CB 1.100 B: 11 9.461 1.787 1.196 0.893 0.800 0.400 CB 0.684 C: 6 6.768 1.849 0.292 0.660 0.800 0.800 CB 1.366 D: 6 3.885 1.593 0.621 0.786 1.000 0.600 CB 0.523 6 residues pruned to eliminate duplicates E: 8 17.069 1.720 1.057 0.918 1.000 1.000 CA 1.287 F: 10 4.638 1.513 0.780 0.370 0.778 0.556 CA 0.849 G: 7 5.752 1.603 0.057 0.867 1.000 0.833 CB 1.015 7 residues pruned to eliminate duplicates H: 10 8.162 1.798 0.497 0.505 0.778 0.667 CA 1.293 6 residues pruned to eliminate duplicates I: 13 11.533 1.599 0.403 0.840 0.917 0.750 CB 1.208 J: 9 5.257 1.947 0.595 0.438 0.625 0.500 CB 1.021 9 residues pruned to eliminate duplicates K: 6 12.255 1.702 0.749 0.872 1.000 1.000 N 1.342 6 residues pruned to eliminate duplicates L: 11 8.727 1.593 1.017 0.484 0.900 0.600 CB 0.969 M: 6 4.678 1.540 0.177 0.872 1.000 0.400 CB 0.841 N: 15 6.301 1.572 0.267 0.424 0.929 0.643 CA 0.986 O: 11 13.149 1.754 0.555 0.864 1.000 0.900 CB 1.118 10 residues pruned to eliminate duplicates P: 8 10.975 1.671 0.853 0.813 1.000 0.714 CA 1.020 8 residues pruned to eliminate duplicates Q: 7 4.009 1.340 0.526 0.519 0.833 0.667 CA 0.942 R: 8 17.505 1.744 1.153 0.857 1.000 0.714 CB 1.299 8 residues pruned to eliminate duplicates S: 6 4.356 1.771 0.676 0.839 0.800 0.400 CB 0.613 6 residues pruned to eliminate duplicates T: 8 8.969 1.608 0.609 0.865 1.000 1.000 CB 0.960 U: 9 7.546 1.513 0.234 0.751 1.000 0.750 CB 1.142 7 residues pruned to eliminate duplicates V: 13 10.064 1.743 0.528 0.504 0.833 0.833 CB 1.303 9 residues pruned to eliminate duplicates W: 10 9.296 1.656 0.666 0.721 1.000 0.778 CB 0.920 11 residues pruned to eliminate duplicates X: 7 10.511 1.768 0.425 0.905 1.000 1.000 CB 1.212 Y: 14 16.461 1.617 0.710 0.883 1.000 0.923 CB 1.194 13 residues pruned to eliminate duplicates Z: 9 12.481 1.892 0.423 0.911 1.000 1.000 CB 1.161 10 residues pruned to eliminate duplicates Z: 10 11.775 1.645 0.600 0.811 1.000 0.778 CB 1.138 10 residues pruned to eliminate duplicates Z: 13 10.579 1.566 0.444 0.844 0.917 0.500 CB 1.097 13 residues pruned to eliminate duplicates Z: 6 2.709 1.481 -0.078 0.563 1.000 0.600 CB 0.835 Z: 7 2.763 1.523 0.192 0.130 0.833 0.500 CA 1.183 Z: 8 8.259 1.789 0.634 0.876 1.000 0.714 CB 0.776 8 residues pruned to eliminate duplicates Z: 11 7.968 1.617 0.451 0.776 0.900 0.700 CB 0.935 11 residues pruned to eliminate duplicates Z: 7 4.096 1.508 0.192 0.650 0.833 0.500 N 0.971 Z: 18 5.913 1.576 0.292 0.397 0.765 0.588 CB 1.027 14 residues pruned to eliminate duplicates Z: 14 9.619 1.569 0.391 0.837 0.846 0.692 CB 1.080 13 residues pruned to eliminate duplicates Z: 12 9.290 1.559 0.320 0.858 1.000 0.727 CA 1.002 10 residues pruned to eliminate duplicates Z: 14 12.192 1.488 0.580 0.817 0.923 0.692 CB 1.183 15 residues pruned to eliminate duplicates Z: 7 4.420 1.486 0.678 0.495 1.000 0.667 CA 0.727 7 residues pruned to eliminate duplicates Z: 8 13.320 1.680 0.771 0.876 1.000 0.857 CB 1.229 8 residues pruned to eliminate duplicates Z: 8 4.257 1.529 0.163 0.484 0.857 0.571 CB 1.073 Z: 10 6.109 1.494 0.517 0.583 0.778 0.333 CA 1.066 10 residues pruned to eliminate duplicates Z: 6 3.757 1.579 0.510 0.331 0.800 0.400 CB 1.060 Z: 11 3.980 1.611 0.211 0.510 0.700 0.600 CB 0.912 11 residues pruned to eliminate duplicates Z: 8 4.546 1.490 0.111 0.836 0.857 0.714 CB 0.907 8 residues pruned to eliminate duplicates Z: 12 15.866 1.650 1.289 0.837 0.909 0.364 CB 1.042 11 residues pruned to eliminate duplicates Z: 8 4.091 1.668 0.342 0.627 1.000 0.714 CB 0.613 8 residues pruned to eliminate duplicates Z: 6 7.521 1.729 0.638 0.755 0.800 0.800 CB 1.184 6 residues pruned to eliminate duplicates Z: 15 13.960 1.559 0.743 0.861 0.929 0.714 CB 1.086 15 residues pruned to eliminate duplicates Z: 9 9.960 1.572 0.828 0.894 1.000 1.000 CB 0.879 9 residues pruned to eliminate duplicates Z: 8 8.973 1.537 1.078 0.831 1.000 1.000 CA 0.798 Z: 21 7.992 1.617 0.338 0.376 0.800 0.600 CA 1.178 19 residues pruned to eliminate duplicates Z: 12 11.194 1.586 0.383 0.872 1.000 0.909 CB 1.121 12 residues pruned to eliminate duplicates Z: 7 7.826 1.535 0.592 0.872 1.000 0.833 CB 0.953 Z: 6 10.566 1.759 0.665 0.865 1.000 1.000 CB 1.182 6 residues pruned to eliminate duplicates Z: 7 4.219 1.248 0.823 0.353 1.000 0.500 CB 0.888 Z: 10 3.897 1.629 0.383 0.296 0.889 0.333 CB 0.815 Z: 9 5.212 1.562 0.367 0.621 0.875 0.625 CB 0.880 Z: 12 4.563 1.443 0.439 0.181 0.818 0.364 CB 1.189 10 residues pruned to eliminate duplicates Z: 15 11.880 1.554 0.276 0.856 1.000 0.786 CB 1.181 15 residues pruned to eliminate duplicates Z: 16 4.946 1.446 0.106 0.351 0.933 0.400 CB 1.005 11 residues pruned to eliminate duplicates Z: 6 2.660 1.327 0.480 0.354 1.000 0.200 CB 0.709 Z: 9 12.307 1.620 0.837 0.845 1.000 0.500 CB 1.087 9 residues pruned to eliminate duplicates Z: 9 5.202 1.388 0.294 0.672 1.000 0.375 CB 0.874 9 residues pruned to eliminate duplicates Z: 8 14.120 1.746 0.667 0.844 1.000 0.714 CA 1.364 7 residues pruned to eliminate duplicates Z: 6 7.852 1.781 0.450 0.868 1.000 0.800 CB 0.994 6 residues pruned to eliminate duplicates Z: 10 4.823 1.436 0.691 0.320 1.000 0.778 CB 0.807 7 residues pruned to eliminate duplicates Z: 10 9.891 1.658 0.432 0.881 1.000 0.889 CB 1.006 10 residues pruned to eliminate duplicates Z: 6 4.231 1.510 0.250 0.553 0.800 0.400 N 1.190 6 residues pruned to eliminate duplicates Z: 8 7.175 1.734 0.781 0.472 0.857 0.857 CB 1.054 8 residues pruned to eliminate duplicates Z: 6 2.072 1.563 0.121 0.542 0.600 0.400 CA 0.847 Z: 7 9.912 1.584 0.855 0.902 1.000 1.000 CA 0.982 7 residues pruned to eliminate duplicates Z: 6 4.502 1.723 0.575 0.498 1.000 0.600 CB 0.743 7 residues pruned to eliminate duplicates Z: 9 7.958 1.567 0.477 0.726 1.000 0.750 CB 0.991 6 1.589 1.386 0.212 0.300 0.600 0.600 CB 0.881 ? Z: 13 3.020 1.507 0.087 0.246 0.750 0.417 CB 0.952 Z: 9 6.262 1.552 1.032 0.402 1.000 0.375 CB 0.779 Z: 12 11.252 1.699 1.345 0.895 0.909 0.545 CB 0.672 12 residues pruned to eliminate duplicates Z: 7 4.649 1.546 0.281 0.553 1.000 0.500 CB 0.911 7 residues pruned to eliminate duplicates 6 1.804 1.009 0.706 0.383 0.800 0.400 CB 0.663 ? Z: 6 6.973 1.694 0.304 0.868 1.000 0.600 CB 1.031 6 residues pruned to eliminate duplicates Z: 11 2.512 1.450 0.422 0.261 0.700 0.400 CB 0.723 Z: 14 9.806 1.430 0.497 0.834 0.923 0.692 CA 1.032 14 residues pruned to eliminate duplicates Z: 7 17.036 1.819 0.896 0.895 1.000 1.000 CB 1.445 7 residues pruned to eliminate duplicates Z: 22 8.206 1.628 0.288 0.528 0.810 0.381 CB 1.026 13 residues pruned to eliminate duplicates Z: 9 2.606 1.279 0.438 0.419 0.875 0.500 N 0.623 Z: 7 5.623 1.454 0.543 0.563 0.833 0.667 CA 1.155 7 residues pruned to eliminate duplicates 6 1.709 1.356 0.357 0.295 0.600 0.600 CB 0.870 ? Z: 7 9.118 1.846 0.499 0.702 0.833 0.833 CB 1.343 7 residues pruned to eliminate duplicates Z: 9 10.494 1.597 0.781 0.900 1.000 0.750 CA 0.931 Z: 13 12.954 1.707 0.561 0.561 1.000 0.750 CB 1.323 9 residues pruned to eliminate duplicates Z: 10 10.971 1.603 0.797 0.914 1.000 0.889 CA 0.898 9 residues pruned to eliminate duplicates Z: 14 10.311 1.461 0.674 0.813 0.846 0.462 CB 1.052 14 residues pruned to eliminate duplicates Z: 16 9.880 1.571 0.642 0.481 0.867 0.600 CB 1.163 10 residues pruned to eliminate duplicates Z: 7 5.305 1.485 0.498 0.365 1.000 0.500 CB 1.126 6 residues pruned to eliminate duplicates Z: 6 2.793 1.379 0.692 0.299 0.800 0.600 CA 0.837 Z: 8 4.300 1.604 0.218 0.448 0.714 0.571 CA 1.228 6 residues pruned to eliminate duplicates Z: 6 4.029 1.222 0.513 0.461 1.000 0.600 CA 1.014 Z: 11 2.829 1.438 0.200 0.336 0.900 0.300 CB 0.689 11 residues pruned to eliminate duplicates Z: 11 8.490 1.648 0.559 0.414 1.000 0.500 CB 1.143 11 residues pruned to eliminate duplicates Z: 6 3.437 1.370 0.521 0.458 1.000 0.800 CB 0.770 Z: 9 7.314 1.632 0.388 0.681 0.875 0.875 CA 1.105 9 residues pruned to eliminate duplicates Z: 9 6.264 1.650 0.577 0.837 0.750 0.375 CA 0.849 9 residues pruned to eliminate duplicates Z: 6 3.424 1.189 0.296 0.821 1.000 0.600 O 0.752 6 residues pruned to eliminate duplicates Z: 6 8.317 1.677 0.566 0.871 1.000 1.000 CA 1.033 6 residues pruned to eliminate duplicates Z: 7 2.824 1.293 0.266 0.544 0.833 0.667 N 0.810 Z: 13 11.774 1.587 0.589 0.864 0.917 0.583 CB 1.078 13 residues pruned to eliminate duplicates Z: 8 2.675 1.258 0.616 0.399 0.571 0.429 C 0.968 Z: 7 4.704 1.544 0.442 0.833 0.667 0.667 CB 0.971 7 residues pruned to eliminate duplicates Z: 9 11.083 1.764 0.671 0.562 1.000 0.750 CB 1.252 9 residues pruned to eliminate duplicates Z: 12 11.329 1.588 0.582 0.878 1.000 0.727 CB 0.987 12 residues pruned to eliminate duplicates Z: 12 4.499 1.617 0.539 0.359 0.818 0.364 CB 0.775 12 residues pruned to eliminate duplicates 7 1.469 1.282 0.483 0.297 0.500 0.500 CB 0.791 ? 6 1.646 1.470 0.344 0.302 0.600 0.400 CB 0.774 ? Z: 9 15.145 1.672 0.865 0.911 1.000 0.375 CB 1.217 8 residues pruned to eliminate duplicates Z: 8 2.962 1.454 0.583 0.390 0.571 0.286 N 0.956 Z: 9 2.672 1.228 0.303 0.503 0.875 0.500 CB 0.673 Z: 10 5.958 1.578 0.611 0.398 0.889 0.444 CB 0.978 9 residues pruned to eliminate duplicates 6 1.708 1.395 0.605 0.100 0.600 0.600 CB 0.948 ? Z: 9 9.432 1.590 0.531 0.699 1.000 0.750 CA 1.142 9 residues pruned to eliminate duplicates 199 residues left after pruning, divided into chains as follows: A: 12 B: 15 C: 18 D: 7 E: 7 F: 9 G: 7 H: 14 I: 10 J: 15 K: 33 L: 10 M: 10 N: 6 O: 13 P: 13 CC for partial structure against native data = 27.49 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.450, Connect. = 0.716 for dens.mod. cycle 1 = 0.300, Contrast = 0.527, Connect. = 0.741 for dens.mod. cycle 2 = 0.300, Contrast = 0.627, Connect. = 0.777 for dens.mod. cycle 3 = 0.300, Contrast = 0.638, Connect. = 0.781 for dens.mod. cycle 4 = 0.300, Contrast = 0.651, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.658, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.665, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.668, Connect. = 0.793 for dens.mod. cycle 8 = 0.300, Contrast = 0.672, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.673, Connect. = 0.795 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1869 peaks > 0.5 sigma used to seed fragment search Space for about 391 unique residues taking solvent into account 334 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 18.404 2.223 0.798 0.910 0.636 0.455 CB 1.547 B: 12 25.721 2.263 0.752 0.911 0.909 0.455 CB 1.525 12 residues pruned to eliminate duplicates C: 13 16.326 1.933 0.318 0.917 0.917 0.750 CA 1.424 D: 12 34.393 2.272 1.119 0.898 1.000 0.182 CB 1.541 12 residues pruned to eliminate duplicates E: 13 24.008 2.060 0.717 0.873 0.917 0.667 CA 1.557 F: 10 25.943 2.064 1.307 0.904 0.889 0.556 CB 1.455 G: 12 27.224 2.317 0.759 0.917 0.909 0.455 CB 1.563 12 residues pruned to eliminate duplicates H: 10 26.704 2.120 1.242 0.894 0.889 0.667 CA 1.512 10 residues pruned to eliminate duplicates I: 13 22.948 2.133 0.480 0.918 1.000 0.583 CA 1.479 13 residues pruned to eliminate duplicates J: 13 19.503 2.074 0.484 0.877 0.917 0.667 CB 1.449 13 residues pruned to eliminate duplicates K: 14 21.084 2.127 0.529 0.724 0.923 0.692 CB 1.591 14 residues pruned to eliminate duplicates L: 10 25.206 2.183 0.778 0.911 1.000 0.556 CB 1.534 12 residues pruned to eliminate duplicates M: 16 16.816 1.990 0.252 0.804 0.933 0.733 CB 1.432 N: 11 21.769 2.072 0.729 0.900 1.000 0.800 CB 1.372 11 residues pruned to eliminate duplicates O: 15 15.425 1.918 0.274 0.812 0.929 0.571 CB 1.385 15 residues pruned to eliminate duplicates P: 16 14.491 1.975 0.282 0.777 0.800 0.667 CB 1.447 16 residues pruned to eliminate duplicates Q: 55 36.252 2.122 0.589 0.556 0.889 0.685 CB 1.558 R: 57 43.297 2.109 0.750 0.550 0.982 0.714 CB 1.520 56 residues pruned to eliminate duplicates S: 17 23.306 1.908 0.736 0.831 0.938 0.750 CA 1.410 17 residues pruned to eliminate duplicates T: 10 17.722 2.186 0.768 0.759 0.889 0.667 CB 1.365 U: 14 27.354 2.118 0.880 0.836 0.923 0.692 CA 1.546 14 residues pruned to eliminate duplicates V: 16 21.913 1.931 0.788 0.859 0.933 0.667 CA 1.292 16 residues pruned to eliminate duplicates W: 12 20.555 1.972 0.617 0.877 1.000 0.545 CB 1.411 12 residues pruned to eliminate duplicates X: 13 20.958 2.089 0.574 0.884 0.917 0.917 CA 1.451 13 residues pruned to eliminate duplicates Y: 11 20.493 2.171 0.545 0.926 0.900 0.800 CB 1.506 11 residues pruned to eliminate duplicates Z: 28 24.670 2.221 0.623 0.560 0.852 0.444 CB 1.458 29 residues pruned to eliminate duplicates Z: 13 22.422 1.997 0.699 0.847 0.917 0.583 CB 1.544 10 residues pruned to eliminate duplicates Z: 25 21.552 1.881 0.739 0.554 0.958 0.542 CB 1.332 13 residues pruned to eliminate duplicates Z: 13 23.840 2.086 0.667 0.880 0.917 0.750 CB 1.564 13 residues pruned to eliminate duplicates Z: 13 24.962 2.145 0.659 0.901 1.000 0.750 CB 1.445 13 residues pruned to eliminate duplicates Z: 11 18.961 1.986 0.793 0.813 0.900 0.800 CA 1.425 11 residues pruned to eliminate duplicates Z: 13 29.570 2.102 0.809 0.856 1.000 0.750 CB 1.656 13 residues pruned to eliminate duplicates Z: 13 22.596 2.076 0.507 0.881 1.000 0.833 CA 1.510 13 residues pruned to eliminate duplicates Z: 13 29.850 2.173 0.760 0.882 1.000 0.917 CA 1.631 13 residues pruned to eliminate duplicates Z: 11 17.531 2.114 0.622 0.741 0.900 0.500 CB 1.447 10 residues pruned to eliminate duplicates Z: 11 10.811 1.869 0.575 0.375 1.000 0.700 CB 1.327 11 residues pruned to eliminate duplicates Z: 10 13.153 2.016 0.694 0.843 0.889 0.778 CB 1.076 10 residues pruned to eliminate duplicates Z: 16 18.038 1.991 0.294 0.874 0.933 0.800 CB 1.411 15 residues pruned to eliminate duplicates Z: 10 16.093 2.127 0.228 0.908 0.889 0.778 CB 1.640 10 residues pruned to eliminate duplicates Z: 10 13.619 1.997 0.942 0.550 0.889 0.667 CA 1.254 Z: 10 15.299 1.917 0.880 0.764 0.889 0.667 CA 1.260 10 residues pruned to eliminate duplicates Z: 11 13.669 1.946 0.401 0.775 0.900 0.700 CA 1.381 11 residues pruned to eliminate duplicates Z: 9 14.676 2.091 0.867 0.592 1.000 0.750 CA 1.217 10 residues pruned to eliminate duplicates Z: 11 17.896 2.124 0.320 0.897 1.000 0.800 CA 1.445 11 residues pruned to eliminate duplicates Z: 13 25.122 2.109 0.650 0.855 1.000 0.500 CA 1.538 13 residues pruned to eliminate duplicates Z: 21 18.355 1.963 0.661 0.526 0.900 0.550 CA 1.363 12 residues pruned to eliminate duplicates Z: 16 27.699 2.057 0.723 0.860 1.000 0.867 CA 1.484 16 residues pruned to eliminate duplicates Z: 12 13.568 1.945 0.824 0.589 0.818 0.727 CB 1.294 9 residues pruned to eliminate duplicates Z: 15 25.853 1.915 1.179 0.842 0.857 0.500 CA 1.439 15 residues pruned to eliminate duplicates Z: 10 24.235 2.101 0.893 0.878 1.000 0.889 CA 1.474 10 residues pruned to eliminate duplicates Z: 15 23.156 2.031 0.510 0.837 1.000 0.857 CA 1.510 15 residues pruned to eliminate duplicates Z: 12 26.389 2.216 0.729 0.920 1.000 0.545 CB 1.463 12 residues pruned to eliminate duplicates Z: 16 28.264 1.966 0.940 0.842 1.000 0.667 CA 1.425 16 residues pruned to eliminate duplicates Z: 11 18.321 2.008 0.737 0.736 0.900 0.300 CA 1.494 11 residues pruned to eliminate duplicates Z: 42 32.915 2.088 0.764 0.515 0.927 0.683 CB 1.484 17 residues pruned to eliminate duplicates Z: 38 23.292 1.948 0.614 0.494 0.865 0.459 CB 1.417 31 residues pruned to eliminate duplicates Z: 12 8.050 1.878 0.033 0.565 1.000 0.727 CB 1.174 11 residues pruned to eliminate duplicates Z: 9 8.932 1.718 0.393 0.727 0.875 0.500 CB 1.229 9 residues pruned to eliminate duplicates Z: 67 43.442 2.128 0.717 0.573 0.909 0.652 CB 1.501 67 residues pruned to eliminate duplicates Z: 55 42.585 2.104 0.731 0.555 0.981 0.685 CB 1.536 55 residues pruned to eliminate duplicates Z: 34 21.141 2.004 0.468 0.504 0.879 0.545 CB 1.417 26 residues pruned to eliminate duplicates Z: 15 24.954 2.063 0.531 0.855 1.000 0.929 CA 1.560 15 residues pruned to eliminate duplicates Z: 9 3.830 1.283 0.583 0.419 0.875 0.375 N 0.829 Z: 14 18.335 2.000 0.596 0.844 0.846 0.692 CB 1.401 Z: 23 9.483 1.891 0.453 0.323 0.773 0.545 CB 1.157 23 residues pruned to eliminate duplicates Z: 12 19.061 2.153 0.429 0.886 1.000 0.818 CA 1.348 14 residues pruned to eliminate duplicates Z: 16 25.223 1.965 0.769 0.790 1.000 0.800 CA 1.453 16 residues pruned to eliminate duplicates Z: 11 20.366 2.040 0.804 0.856 0.900 0.700 CA 1.434 11 residues pruned to eliminate duplicates Z: 19 9.137 1.896 0.271 0.419 0.833 0.556 CB 1.167 19 residues pruned to eliminate duplicates Z: 22 10.005 1.941 0.534 0.484 0.667 0.333 CB 1.118 22 residues pruned to eliminate duplicates Z: 14 26.636 2.082 0.989 0.850 0.846 0.769 CA 1.561 14 residues pruned to eliminate duplicates Z: 16 17.680 1.953 0.430 0.838 0.933 0.667 CB 1.308 16 residues pruned to eliminate duplicates Z: 20 16.518 1.999 0.547 0.474 0.895 0.684 CB 1.406 20 residues pruned to eliminate duplicates Z: 19 23.614 2.064 0.845 0.666 0.833 0.444 CB 1.504 19 residues pruned to eliminate duplicates Z: 14 21.303 2.025 0.537 0.846 0.923 0.846 CB 1.528 12 residues pruned to eliminate duplicates Z: 7 10.595 2.008 0.735 0.527 0.833 0.500 CA 1.450 Z: 29 20.369 2.026 0.658 0.410 0.929 0.607 CB 1.356 29 residues pruned to eliminate duplicates Z: 9 24.750 2.106 1.069 0.905 0.875 0.625 CB 1.633 9 residues pruned to eliminate duplicates Z: 12 18.647 2.128 0.404 0.877 0.909 0.545 CA 1.504 12 residues pruned to eliminate duplicates Z: 56 34.247 2.027 0.695 0.475 0.945 0.600 CB 1.458 56 residues pruned to eliminate duplicates Z: 20 11.955 1.908 0.585 0.524 0.737 0.632 CB 1.201 19 residues pruned to eliminate duplicates Z: 30 20.049 2.167 0.414 0.509 0.828 0.483 CB 1.455 30 residues pruned to eliminate duplicates Z: 15 12.939 1.853 0.424 0.598 1.000 0.929 CB 1.194 Z: 26 17.101 1.963 0.415 0.477 0.880 0.640 CB 1.432 26 residues pruned to eliminate duplicates Z: 12 19.402 2.150 0.531 0.897 0.909 0.818 CA 1.399 12 residues pruned to eliminate duplicates Z: 15 14.386 1.967 0.146 0.812 0.929 0.857 CB 1.400 15 residues pruned to eliminate duplicates Z: 9 18.332 2.238 0.490 0.804 1.000 0.625 CB 1.491 9 residues pruned to eliminate duplicates Z: 29 20.401 1.981 0.684 0.412 0.893 0.536 CB 1.419 28 residues pruned to eliminate duplicates Z: 7 2.738 1.721 -0.169 0.401 0.667 0.500 CB 1.303 Z: 8 5.410 1.800 0.410 0.442 0.714 0.571 CA 1.197 8 residues pruned to eliminate duplicates Z: 13 27.425 2.127 0.750 0.910 1.000 0.833 CB 1.509 13 residues pruned to eliminate duplicates Z: 12 18.869 2.134 0.529 0.889 0.909 0.818 CA 1.381 12 residues pruned to eliminate duplicates Z: 14 14.853 2.038 0.050 0.855 0.923 0.846 CA 1.539 14 residues pruned to eliminate duplicates Z: 10 25.760 2.002 0.956 0.917 1.000 0.889 CA 1.547 10 residues pruned to eliminate duplicates Z: 9 23.183 2.169 0.620 0.893 1.000 0.875 CA 1.675 9 residues pruned to eliminate duplicates Z: 9 8.832 1.849 0.063 0.593 1.000 0.500 CB 1.453 Z: 25 17.778 2.041 0.409 0.523 0.917 0.500 CB 1.345 25 residues pruned to eliminate duplicates Z: 19 26.493 2.135 0.845 0.671 0.889 0.500 CB 1.523 19 residues pruned to eliminate duplicates Z: 45 32.748 2.043 0.727 0.530 0.932 0.636 CB 1.457 48 residues pruned to eliminate duplicates Z: 51 38.286 2.154 0.688 0.566 0.880 0.680 CB 1.587 51 residues pruned to eliminate duplicates Z: 12 20.711 2.136 0.554 0.924 0.909 0.818 CA 1.453 12 residues pruned to eliminate duplicates Z: 44 22.206 1.892 0.589 0.476 0.860 0.442 CB 1.341 44 residues pruned to eliminate duplicates Z: 11 22.973 2.044 0.816 0.919 1.000 0.800 CB 1.379 14 residues pruned to eliminate duplicates Z: 13 11.680 2.058 0.159 0.848 0.833 0.583 CB 1.259 13 residues pruned to eliminate duplicates Z: 12 20.476 1.983 0.580 0.930 1.000 1.000 CA 1.378 12 residues pruned to eliminate duplicates Z: 50 36.478 1.981 0.740 0.685 0.939 0.755 CB 1.359 37 residues pruned to eliminate duplicates Z: 28 15.895 1.925 0.700 0.331 0.926 0.519 CB 1.214 22 residues pruned to eliminate duplicates Z: 56 37.822 2.082 0.605 0.533 0.945 0.709 CB 1.562 63 residues pruned to eliminate duplicates Z: 19 17.736 1.999 0.677 0.504 0.889 0.611 CB 1.398 17 residues pruned to eliminate duplicates Z: 11 24.229 2.018 1.159 0.844 0.900 0.800 CA 1.454 11 residues pruned to eliminate duplicates Z: 9 26.113 2.113 1.097 0.919 1.000 0.750 CA 1.468 9 residues pruned to eliminate duplicates Z: 68 48.968 2.152 0.744 0.561 0.955 0.701 CB 1.573 68 residues pruned to eliminate duplicates Z: 15 21.488 2.030 0.698 0.810 0.857 0.429 CB 1.484 15 residues pruned to eliminate duplicates Z: 11 6.334 1.659 -0.104 0.484 1.000 0.500 C 1.370 11 residues pruned to eliminate duplicates Z: 9 20.829 2.073 1.009 0.884 0.875 0.750 CA 1.460 9 residues pruned to eliminate duplicates Z: 14 18.831 1.917 0.598 0.854 0.923 0.769 CA 1.364 14 residues pruned to eliminate duplicates 6 1.869 1.337 0.315 0.539 0.800 0.400 CA 0.572 ? Z: 9 8.838 2.078 0.034 0.843 0.750 0.750 CA 1.444 9 residues pruned to eliminate duplicates Z: 9 12.397 2.150 0.263 0.922 1.000 1.000 CA 1.135 9 residues pruned to eliminate duplicates Z: 10 2.499 1.504 0.047 0.341 0.556 0.333 CB 1.132 10 residues pruned to eliminate duplicates Z: 11 26.499 2.150 0.902 0.933 1.000 0.500 CA 1.430 19 residues pruned to eliminate duplicates Z: 13 21.456 2.040 0.677 0.771 0.917 0.500 CB 1.553 13 residues pruned to eliminate duplicates Z: 10 19.674 2.026 0.746 0.874 0.889 0.778 CA 1.517 10 residues pruned to eliminate duplicates Z: 6 8.937 2.143 0.058 0.891 1.000 1.000 CA 1.268 6 residues pruned to eliminate duplicates Z: 13 6.231 1.702 0.475 0.630 0.917 0.750 CB 0.691 13 residues pruned to eliminate duplicates Z: 6 3.846 1.694 -0.247 0.462 1.000 0.600 N 1.402 Z: 14 28.736 2.002 0.964 0.941 1.000 0.615 CB 1.407 14 residues pruned to eliminate duplicates Z: 67 46.343 2.136 0.687 0.584 0.955 0.712 CB 1.530 68 residues pruned to eliminate duplicates Z: 13 13.952 1.909 0.142 0.881 1.000 0.917 CA 1.337 13 residues pruned to eliminate duplicates Z: 31 24.845 2.115 0.459 0.523 0.933 0.700 CB 1.540 31 residues pruned to eliminate duplicates Z: 21 34.084 2.160 1.185 0.697 0.900 0.550 CB 1.499 21 residues pruned to eliminate duplicates Z: 11 7.030 1.871 0.048 0.468 0.900 0.400 CB 1.301 11 residues pruned to eliminate duplicates Z: 9 17.740 2.106 0.455 0.848 1.000 0.500 CB 1.519 9 residues pruned to eliminate duplicates Z: 46 27.303 2.132 0.516 0.510 0.889 0.600 CB 1.403 46 residues pruned to eliminate duplicates Z: 16 18.606 1.933 0.487 0.854 0.933 0.600 CB 1.322 16 residues pruned to eliminate duplicates Z: 21 11.131 1.713 0.568 0.535 0.800 0.650 CB 1.119 15 residues pruned to eliminate duplicates Z: 14 19.173 2.004 0.349 0.831 1.000 0.769 CA 1.478 16 residues pruned to eliminate duplicates Z: 18 10.524 1.952 0.256 0.355 0.824 0.588 CB 1.479 18 residues pruned to eliminate duplicates Z: 13 22.959 2.124 0.707 0.903 0.917 0.750 CB 1.422 13 residues pruned to eliminate duplicates Z: 6 4.191 1.517 0.584 0.320 0.800 0.600 CA 1.189 Z: 9 22.180 2.155 0.633 0.916 1.000 1.000 CA 1.574 9 residues pruned to eliminate duplicates Z: 12 16.494 2.093 0.289 0.861 0.909 0.545 CA 1.490 12 residues pruned to eliminate duplicates Z: 12 7.552 1.811 0.193 0.405 0.909 0.727 CA 1.281 12 residues pruned to eliminate duplicates Z: 11 13.630 1.838 0.911 0.590 0.800 0.700 CA 1.407 12 residues pruned to eliminate duplicates Z: 15 22.402 1.931 0.681 0.885 1.000 0.929 CA 1.332 15 residues pruned to eliminate duplicates Z: 9 7.726 1.922 0.262 0.660 0.750 0.625 CB 1.294 9 residues pruned to eliminate duplicates Z: 10 11.591 2.026 0.172 0.893 0.889 0.889 CA 1.313 10 residues pruned to eliminate duplicates Z: 8 10.043 1.867 0.494 0.754 0.857 0.571 CB 1.266 8 residues pruned to eliminate duplicates Z: 10 10.610 1.946 0.444 0.639 0.778 0.778 CA 1.421 10 residues pruned to eliminate duplicates Z: 11 13.287 1.973 0.950 0.579 0.700 0.700 CA 1.446 11 residues pruned to eliminate duplicates Z: 12 6.645 1.672 0.520 0.369 0.818 0.545 CB 1.109 12 residues pruned to eliminate duplicates Z: 43 23.423 1.937 0.742 0.361 0.929 0.595 CB 1.340 43 residues pruned to eliminate duplicates Z: 10 4.961 1.717 0.265 0.418 0.778 0.556 CB 1.066 6 residues pruned to eliminate duplicates Z: 11 8.861 1.814 0.367 0.554 0.800 0.800 N 1.340 11 residues pruned to eliminate duplicates Z: 22 21.619 2.006 0.764 0.579 0.810 0.524 CB 1.526 22 residues pruned to eliminate duplicates Z: 35 25.354 1.966 0.659 0.527 0.912 0.588 CB 1.424 34 residues pruned to eliminate duplicates Z: 6 11.924 2.190 0.464 0.855 0.800 0.800 CB 1.535 6 residues pruned to eliminate duplicates Z: 12 18.655 2.072 0.597 0.894 0.909 0.909 CA 1.341 12 residues pruned to eliminate duplicates Z: 16 10.871 1.693 0.502 0.540 0.933 0.733 CB 1.137 16 residues pruned to eliminate duplicates Z: 8 3.504 1.541 0.034 0.383 0.714 0.429 C 1.317 8 residues pruned to eliminate duplicates Z: 10 6.942 1.811 -0.187 0.631 0.889 0.556 O 1.562 10 residues pruned to eliminate duplicates Z: 13 14.423 1.996 0.506 0.839 0.833 0.667 CA 1.241 13 residues pruned to eliminate duplicates Z: 29 26.977 2.095 0.604 0.547 0.929 0.786 CB 1.560 29 residues pruned to eliminate duplicates Z: 9 8.804 1.740 0.526 0.497 0.875 0.625 N 1.343 9 residues pruned to eliminate duplicates Z: 10 12.819 1.770 1.135 0.687 0.778 0.667 CA 1.225 12 residues pruned to eliminate duplicates Z: 12 11.367 1.762 0.337 0.641 1.000 0.818 CB 1.276 12 residues pruned to eliminate duplicates Z: 6 6.231 1.547 0.758 0.487 1.000 0.800 CB 1.038 6 residues pruned to eliminate duplicates Z: 8 3.820 1.714 -0.380 0.604 1.000 0.714 O 1.230 8 residues pruned to eliminate duplicates Z: 8 2.537 1.599 0.815 0.249 0.714 0.429 CB 0.617 Z: 8 7.741 1.911 0.410 0.830 0.857 0.571 CB 0.953 8 residues pruned to eliminate duplicates Z: 10 5.044 1.708 0.377 0.304 0.778 0.667 CA 1.143 8 residues pruned to eliminate duplicates Z: 13 15.491 1.980 0.286 0.818 0.917 0.750 CA 1.454 13 residues pruned to eliminate duplicates Z: 11 20.486 2.017 0.630 0.905 1.000 0.600 CB 1.403 11 residues pruned to eliminate duplicates Z: 14 14.036 1.931 0.117 0.826 0.923 0.769 CA 1.474 14 residues pruned to eliminate duplicates Z: 14 13.891 1.936 0.421 0.846 0.846 0.769 CA 1.229 14 residues pruned to eliminate duplicates Z: 23 21.901 1.931 0.688 0.665 0.864 0.591 CB 1.425 23 residues pruned to eliminate duplicates Z: 52 35.916 2.095 0.642 0.531 0.922 0.706 CB 1.538 52 residues pruned to eliminate duplicates Z: 8 3.661 1.712 0.393 0.328 0.571 0.429 CB 1.227 8 residues pruned to eliminate duplicates Z: 12 16.870 1.940 0.436 0.900 1.000 0.909 CA 1.304 12 residues pruned to eliminate duplicates Z: 11 8.396 1.637 0.759 0.315 0.900 0.600 CA 1.257 20 residues pruned to eliminate duplicates Z: 11 8.035 1.921 0.477 0.551 0.900 0.700 CB 0.947 8 residues pruned to eliminate duplicates Z: 12 9.331 1.742 0.403 0.488 0.909 0.455 N 1.281 13 residues pruned to eliminate duplicates Z: 8 7.577 1.447 0.620 0.571 1.000 0.857 CA 1.141 Z: 9 4.291 1.547 0.223 0.437 0.875 0.500 CB 0.977 9 residues pruned to eliminate duplicates Z: 13 7.796 1.777 0.533 0.309 0.833 0.417 CB 1.225 13 residues pruned to eliminate duplicates Z: 16 14.224 2.090 0.396 0.525 0.800 0.667 CA 1.535 16 residues pruned to eliminate duplicates Z: 9 4.344 1.458 0.468 0.326 0.750 0.375 N 1.158 Z: 13 12.940 2.090 0.765 0.792 0.583 0.417 CB 1.343 13 residues pruned to eliminate duplicates Z: 10 8.987 1.748 0.345 0.817 0.889 0.667 CB 1.088 10 residues pruned to eliminate duplicates Z: 7 2.917 1.369 0.935 0.309 0.667 0.500 N 0.834 Z: 10 10.484 1.956 0.424 0.417 0.889 0.667 CA 1.540 10 residues pruned to eliminate duplicates 11 1.913 1.448 0.144 0.256 0.700 0.300 CB 0.690 ? 6 0.904 1.323 0.317 0.606 0.800 0.400 CB 0.262 ? Z: 34 25.847 1.933 0.631 0.641 0.909 0.727 CB 1.376 34 residues pruned to eliminate duplicates Z: 16 7.356 1.813 0.217 0.415 0.933 0.533 CB 1.008 16 residues pruned to eliminate duplicates Z: 12 6.715 1.737 0.374 0.430 0.818 0.545 CB 1.115 12 residues pruned to eliminate duplicates Z: 8 5.777 1.799 0.161 0.722 1.000 0.857 CB 0.856 7 residues pruned to eliminate duplicates Z: 13 16.855 1.998 0.360 0.899 1.000 0.917 CA 1.279 13 residues pruned to eliminate duplicates Z: 41 21.123 1.951 0.570 0.424 0.900 0.625 CB 1.311 41 residues pruned to eliminate duplicates Z: 12 4.186 1.790 0.100 0.327 0.727 0.455 CB 1.066 12 residues pruned to eliminate duplicates Z: 27 30.053 2.090 0.767 0.552 1.000 0.731 CB 1.517 26 residues pruned to eliminate duplicates Z: 24 13.619 1.979 0.463 0.456 0.913 0.696 CB 1.124 24 residues pruned to eliminate duplicates Z: 16 20.231 1.900 0.671 0.834 0.867 0.733 CB 1.422 16 residues pruned to eliminate duplicates Z: 17 11.899 1.905 0.360 0.564 0.812 0.500 CB 1.328 17 residues pruned to eliminate duplicates Z: 21 16.731 1.908 0.594 0.514 0.900 0.600 CB 1.348 21 residues pruned to eliminate duplicates Z: 18 18.221 1.985 0.722 0.592 0.882 0.529 CA 1.341 18 residues pruned to eliminate duplicates Z: 14 14.551 1.950 0.324 0.835 0.923 0.846 CA 1.269 14 residues pruned to eliminate duplicates Z: 17 19.384 1.850 0.805 0.769 0.938 0.562 CA 1.219 17 residues pruned to eliminate duplicates Z: 32 24.819 2.089 0.672 0.543 0.839 0.516 CB 1.459 32 residues pruned to eliminate duplicates Z: 12 7.195 1.679 0.764 0.384 0.727 0.455 CA 1.140 12 residues pruned to eliminate duplicates Z: 8 2.642 1.398 0.253 0.262 0.714 0.571 N 1.047 Z: 12 15.632 1.946 1.050 0.377 0.909 0.636 CB 1.481 12 residues pruned to eliminate duplicates Z: 55 38.573 2.108 0.701 0.539 0.926 0.741 CB 1.523 55 residues pruned to eliminate duplicates Z: 9 2.083 1.252 0.565 0.223 0.625 0.500 N 0.832 Z: 17 17.692 1.827 0.565 0.837 0.812 0.438 CB 1.424 17 residues pruned to eliminate duplicates Z: 14 19.630 1.999 0.612 0.705 0.923 0.692 CA 1.519 14 residues pruned to eliminate duplicates Z: 59 44.883 2.153 0.728 0.596 0.948 0.690 CB 1.524 59 residues pruned to eliminate duplicates Z: 6 3.148 1.512 0.199 0.359 0.800 0.800 CB 1.130 Z: 12 17.506 1.985 0.531 0.783 0.909 0.727 CB 1.489 12 residues pruned to eliminate duplicates Z: 11 12.278 1.879 0.705 0.394 0.900 0.600 N 1.507 11 residues pruned to eliminate duplicates Z: 15 14.312 1.939 0.406 0.828 0.857 0.786 CB 1.232 15 residues pruned to eliminate duplicates Z: 12 8.811 1.696 0.653 0.598 0.909 0.727 CB 0.949 12 residues pruned to eliminate duplicates Z: 10 8.066 1.834 0.412 0.637 0.667 0.667 CA 1.370 10 residues pruned to eliminate duplicates Z: 6 4.674 1.489 0.783 0.354 0.800 0.400 N 1.153 Z: 9 3.972 1.586 0.189 0.389 0.750 0.625 CB 1.116 Z: 9 5.803 1.358 0.320 0.601 1.000 0.875 CA 1.039 9 residues pruned to eliminate duplicates Z: 10 6.914 1.365 0.399 0.590 1.000 0.778 CA 1.107 10 residues pruned to eliminate duplicates 6 1.658 1.359 -0.061 0.298 0.800 0.400 CB 0.911 ? Z: 23 22.830 2.237 0.401 0.566 0.909 0.727 CB 1.602 23 residues pruned to eliminate duplicates Z: 14 30.860 1.932 0.996 0.927 1.000 0.769 CA 1.554 19 residues pruned to eliminate duplicates Z: 8 11.230 1.894 0.305 0.621 1.000 0.571 CB 1.532 8 residues pruned to eliminate duplicates Z: 9 19.402 1.956 0.890 0.844 1.000 1.000 CA 1.381 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 31.431 2.288 1.009 0.914 0.909 0.364 CB 1.603 12 residues pruned to eliminate duplicates Z: 31 19.569 2.067 0.658 0.560 0.700 0.400 CB 1.404 31 residues pruned to eliminate duplicates Z: 19 18.372 2.023 0.909 0.611 0.778 0.222 CB 1.298 19 residues pruned to eliminate duplicates Z: 13 18.099 2.260 0.900 0.769 0.667 0.333 CB 1.438 13 residues pruned to eliminate duplicates Z: 73 35.283 2.055 0.624 0.516 0.861 0.597 CB 1.425 73 residues pruned to eliminate duplicates Z: 15 27.026 2.213 1.093 0.761 0.857 0.500 CB 1.442 13 residues pruned to eliminate duplicates Z: 12 27.354 2.328 0.971 0.877 0.818 0.455 CB 1.595 14 residues pruned to eliminate duplicates Z: 12 25.930 2.260 1.014 0.904 0.818 0.455 CB 1.496 12 residues pruned to eliminate duplicates Z: 12 20.971 2.179 1.256 0.907 0.727 0.273 CB 1.257 12 residues pruned to eliminate duplicates Z: 14 29.466 2.123 1.140 0.815 0.923 0.154 CB 1.482 14 residues pruned to eliminate duplicates Z: 48 30.680 2.000 0.531 0.665 0.872 0.681 CA 1.439 56 residues pruned to eliminate duplicates Z: 46 33.817 2.030 0.595 0.683 0.889 0.733 CA 1.481 46 residues pruned to eliminate duplicates Z: 30 30.849 2.075 0.615 0.727 0.931 0.759 CB 1.496 30 residues pruned to eliminate duplicates Z: 24 22.208 1.966 0.653 0.656 0.913 0.609 CB 1.351 24 residues pruned to eliminate duplicates Z: 44 38.296 2.069 0.669 0.713 0.953 0.767 CB 1.462 44 residues pruned to eliminate duplicates Z: 45 43.388 2.049 0.837 0.714 0.977 0.750 CA 1.464 44 residues pruned to eliminate duplicates Z: 15 15.503 1.979 0.197 0.836 0.929 0.643 CB 1.411 15 residues pruned to eliminate duplicates Z: 49 37.102 1.990 0.752 0.670 0.917 0.708 CB 1.432 49 residues pruned to eliminate duplicates Z: 47 37.089 2.017 0.661 0.695 0.957 0.761 CB 1.427 47 residues pruned to eliminate duplicates Z: 48 36.907 2.002 0.717 0.655 0.957 0.638 CA 1.416 48 residues pruned to eliminate duplicates Z: 43 36.932 2.089 0.588 0.739 0.929 0.786 CB 1.493 43 residues pruned to eliminate duplicates Z: 45 35.883 2.033 0.646 0.700 0.932 0.795 CB 1.446 45 residues pruned to eliminate duplicates Z: 6 4.086 1.841 0.371 0.169 0.800 0.400 CA 1.352 6 residues pruned to eliminate duplicates Z: 32 20.770 2.025 0.476 0.486 0.871 0.645 CB 1.453 32 residues pruned to eliminate duplicates Z: 32 15.693 1.953 0.390 0.453 0.871 0.516 CB 1.251 32 residues pruned to eliminate duplicates Z: 19 23.025 2.177 0.525 0.664 0.944 0.556 CB 1.488 19 residues pruned to eliminate duplicates Z: 23 11.473 1.966 0.402 0.386 0.773 0.636 CB 1.296 23 residues pruned to eliminate duplicates Z: 15 12.024 1.843 0.531 0.408 1.000 0.643 CB 1.254 14 residues pruned to eliminate duplicates Z: 6 4.305 1.577 0.176 0.502 1.000 0.400 CB 1.036 6 residues pruned to eliminate duplicates Z: 13 8.713 1.885 0.311 0.298 1.000 0.417 CB 1.275 13 residues pruned to eliminate duplicates Z: 21 10.215 1.923 0.399 0.355 0.800 0.650 CB 1.242 21 residues pruned to eliminate duplicates Z: 12 6.335 1.622 0.158 0.390 0.909 0.455 CA 1.257 12 residues pruned to eliminate duplicates Z: 7 5.596 1.647 0.337 0.482 0.833 0.667 CA 1.267 7 residues pruned to eliminate duplicates Z: 68 47.418 2.149 0.802 0.581 0.925 0.687 CB 1.495 68 residues pruned to eliminate duplicates Z: 56 45.392 2.117 0.836 0.552 0.982 0.655 CB 1.525 56 residues pruned to eliminate duplicates Z: 68 47.319 2.151 0.780 0.569 0.940 0.687 CB 1.502 68 residues pruned to eliminate duplicates Z: 44 37.817 2.115 0.733 0.579 0.953 0.651 CB 1.529 44 residues pruned to eliminate duplicates Z: 6 7.596 1.860 0.549 0.438 1.000 1.000 CB 1.256 6 residues pruned to eliminate duplicates Z: 10 26.605 2.103 1.150 0.844 0.889 0.667 CA 1.642 10 residues pruned to eliminate duplicates Z: 24 28.969 2.098 0.619 0.730 0.957 0.783 CA 1.512 24 residues pruned to eliminate duplicates Z: 27 26.146 2.033 0.801 0.661 0.846 0.808 CB 1.425 27 residues pruned to eliminate duplicates Z: 26 26.354 2.012 0.783 0.686 0.920 0.760 CA 1.346 26 residues pruned to eliminate duplicates Z: 31 24.843 1.906 0.720 0.666 0.933 0.900 CB 1.271 31 residues pruned to eliminate duplicates Z: 11 8.446 1.955 0.519 0.232 0.800 0.500 CA 1.537 11 residues pruned to eliminate duplicates Z: 44 26.962 2.023 0.728 0.481 0.884 0.581 CB 1.356 44 residues pruned to eliminate duplicates Z: 27 22.173 1.996 0.606 0.486 0.923 0.615 CB 1.490 27 residues pruned to eliminate duplicates Z: 40 28.277 1.983 0.768 0.472 0.897 0.590 CB 1.480 35 residues pruned to eliminate duplicates Z: 6 2.628 1.421 0.259 0.180 0.800 0.400 O 1.207 Z: 7 6.098 1.749 0.445 0.447 1.000 0.167 CB 1.040 7 residues pruned to eliminate duplicates Z: 26 22.316 2.062 0.648 0.462 0.920 0.480 CB 1.485 32 residues pruned to eliminate duplicates Z: 19 15.385 2.034 0.440 0.543 0.944 0.556 CB 1.256 19 residues pruned to eliminate duplicates Z: 21 13.726 1.924 0.338 0.461 0.900 0.650 CB 1.378 21 residues pruned to eliminate duplicates Z: 18 14.240 2.075 0.362 0.492 0.882 0.647 CB 1.396 18 residues pruned to eliminate duplicates Z: 25 20.098 2.036 0.614 0.387 0.917 0.542 CB 1.536 25 residues pruned to eliminate duplicates Z: 18 15.698 1.940 0.588 0.473 0.882 0.529 CA 1.440 18 residues pruned to eliminate duplicates Z: 19 15.956 2.041 0.780 0.534 0.889 0.611 CB 1.127 19 residues pruned to eliminate duplicates Z: 44 27.734 2.055 0.607 0.492 0.907 0.581 CB 1.423 44 residues pruned to eliminate duplicates Z: 40 23.829 1.997 0.688 0.408 0.897 0.538 CB 1.389 40 residues pruned to eliminate duplicates Z: 28 21.657 2.014 0.730 0.459 0.926 0.630 CB 1.347 28 residues pruned to eliminate duplicates Z: 27 21.690 2.011 0.523 0.665 0.846 0.769 CA 1.408 27 residues pruned to eliminate duplicates Z: 31 21.650 1.930 0.484 0.668 0.900 0.767 CB 1.312 31 residues pruned to eliminate duplicates Z: 28 26.128 1.991 0.713 0.668 0.889 0.778 CB 1.420 28 residues pruned to eliminate duplicates Z: 33 19.237 1.894 0.488 0.606 0.812 0.688 CB 1.343 33 residues pruned to eliminate duplicates Z: 37 36.891 2.108 0.600 0.721 0.972 0.694 CA 1.536 37 residues pruned to eliminate duplicates Z: 24 33.620 2.119 0.856 0.728 0.957 0.739 CA 1.518 24 residues pruned to eliminate duplicates Z: 49 33.082 1.994 0.556 0.685 0.938 0.667 CB 1.385 49 residues pruned to eliminate duplicates Z: 28 28.383 1.995 0.737 0.681 0.926 0.704 CB 1.441 28 residues pruned to eliminate duplicates Z: 44 31.622 2.060 0.807 0.480 0.907 0.628 CB 1.457 44 residues pruned to eliminate duplicates Z: 39 28.866 2.018 0.741 0.492 0.895 0.632 CB 1.501 39 residues pruned to eliminate duplicates Z: 53 30.599 2.037 0.742 0.432 0.885 0.500 CB 1.451 53 residues pruned to eliminate duplicates Z: 18 28.134 2.102 0.795 0.651 1.000 0.765 CB 1.571 18 residues pruned to eliminate duplicates Z: 30 22.701 1.944 0.801 0.465 0.862 0.690 CB 1.447 30 residues pruned to eliminate duplicates Z: 30 25.840 2.063 0.702 0.446 0.931 0.586 CB 1.552 30 residues pruned to eliminate duplicates Z: 31 23.558 1.978 0.710 0.444 0.933 0.467 CB 1.443 31 residues pruned to eliminate duplicates Z: 30 26.492 2.044 0.893 0.496 0.897 0.655 CB 1.424 30 residues pruned to eliminate duplicates Z: 22 20.250 1.964 0.783 0.544 0.905 0.571 CB 1.336 22 residues pruned to eliminate duplicates Z: 21 19.435 2.022 0.612 0.582 0.900 0.650 CB 1.369 21 residues pruned to eliminate duplicates Z: 30 25.866 2.014 0.751 0.552 0.897 0.759 CB 1.444 30 residues pruned to eliminate duplicates Z: 20 20.553 2.042 0.649 0.550 0.947 0.737 CB 1.408 20 residues pruned to eliminate duplicates Z: 22 20.389 1.978 0.731 0.559 0.905 0.619 CB 1.356 22 residues pruned to eliminate duplicates Z: 16 13.583 2.084 0.350 0.457 0.867 0.533 CA 1.504 16 residues pruned to eliminate duplicates Z: 16 15.611 1.971 0.498 0.481 0.867 0.533 CA 1.605 16 residues pruned to eliminate duplicates Z: 68 40.986 2.117 0.642 0.543 0.940 0.627 CB 1.468 68 residues pruned to eliminate duplicates Z: 44 32.919 2.166 0.533 0.564 0.930 0.651 CB 1.526 44 residues pruned to eliminate duplicates Z: 56 31.766 2.078 0.566 0.526 0.873 0.636 CB 1.470 56 residues pruned to eliminate duplicates Z: 17 15.947 2.115 0.365 0.508 0.875 0.500 CA 1.565 17 residues pruned to eliminate duplicates Z: 30 26.799 2.206 0.546 0.574 0.862 0.586 CB 1.576 30 residues pruned to eliminate duplicates Z: 48 32.180 2.041 0.458 0.558 0.957 0.574 CB 1.557 48 residues pruned to eliminate duplicates Z: 17 17.547 2.153 0.438 0.507 0.875 0.375 CA 1.608 17 residues pruned to eliminate duplicates Z: 29 28.551 2.147 0.682 0.555 0.893 0.607 CB 1.586 29 residues pruned to eliminate duplicates Z: 19 19.052 2.007 0.650 0.497 0.833 0.667 CB 1.632 19 residues pruned to eliminate duplicates Z: 16 12.877 2.082 0.515 0.388 0.800 0.667 CB 1.483 16 residues pruned to eliminate duplicates Z: 31 27.933 2.162 0.646 0.569 0.900 0.633 CB 1.489 31 residues pruned to eliminate duplicates Z: 55 35.127 2.121 0.584 0.530 0.907 0.722 CB 1.523 55 residues pruned to eliminate duplicates Z: 54 35.865 2.128 0.556 0.552 0.906 0.755 CB 1.562 54 residues pruned to eliminate duplicates Z: 70 38.581 2.106 0.530 0.548 0.928 0.623 CB 1.483 70 residues pruned to eliminate duplicates Z: 78 46.506 2.082 0.836 0.538 0.948 0.610 CB 1.409 78 residues pruned to eliminate duplicates Z: 9 10.268 2.010 0.676 0.580 0.875 0.500 CB 1.140 9 residues pruned to eliminate duplicates Z: 55 43.065 2.102 0.807 0.571 0.926 0.630 CB 1.557 55 residues pruned to eliminate duplicates Z: 62 40.903 2.092 0.677 0.589 0.951 0.672 CB 1.442 62 residues pruned to eliminate duplicates Z: 32 24.809 2.101 0.524 0.496 0.903 0.710 CB 1.547 32 residues pruned to eliminate duplicates Z: 68 43.444 2.152 0.689 0.552 0.910 0.627 CB 1.526 68 residues pruned to eliminate duplicates Z: 39 19.114 1.984 0.509 0.420 0.816 0.526 CB 1.380 39 residues pruned to eliminate duplicates Z: 56 36.911 2.104 0.591 0.548 0.945 0.691 CB 1.500 56 residues pruned to eliminate duplicates Z: 70 44.912 2.131 0.743 0.549 0.928 0.652 CB 1.495 70 residues pruned to eliminate duplicates Z: 33 22.850 2.097 0.458 0.500 0.906 0.656 CB 1.457 33 residues pruned to eliminate duplicates Z: 67 44.822 2.139 0.699 0.570 0.939 0.697 CB 1.510 67 residues pruned to eliminate duplicates Z: 54 32.850 2.124 0.513 0.497 0.925 0.679 CB 1.523 54 residues pruned to eliminate duplicates Z: 49 37.083 2.063 0.744 0.587 0.938 0.646 CB 1.460 49 residues pruned to eliminate duplicates Z: 45 34.218 2.156 0.630 0.550 0.932 0.750 CB 1.501 45 residues pruned to eliminate duplicates Z: 32 24.136 2.085 0.521 0.511 0.935 0.710 CB 1.445 32 residues pruned to eliminate duplicates Z: 10 17.238 2.150 0.811 0.628 0.889 0.556 CA 1.472 11 residues pruned to eliminate duplicates Z: 12 15.044 2.030 0.332 0.840 0.909 0.727 CB 1.377 12 residues pruned to eliminate duplicates Z: 16 15.335 1.913 0.512 0.639 0.867 0.533 CB 1.387 16 residues pruned to eliminate duplicates Z: 18 23.316 2.165 0.731 0.636 0.882 0.647 CB 1.505 18 residues pruned to eliminate duplicates Z: 19 20.265 2.133 0.642 0.666 0.778 0.556 CB 1.504 19 residues pruned to eliminate duplicates Z: 19 25.643 2.151 0.660 0.656 0.944 0.500 CB 1.550 19 residues pruned to eliminate duplicates Z: 12 22.096 2.166 0.894 0.738 0.909 0.455 CB 1.443 12 residues pruned to eliminate duplicates Z: 24 16.902 2.070 0.538 0.453 0.870 0.565 CB 1.336 24 residues pruned to eliminate duplicates Z: 13 20.993 1.987 0.641 0.831 1.000 0.667 CA 1.397 13 residues pruned to eliminate duplicates Z: 8 4.545 1.712 0.342 0.388 1.000 0.286 CB 0.842 8 residues pruned to eliminate duplicates Z: 16 9.525 1.802 0.411 0.500 0.933 0.600 CB 1.037 16 residues pruned to eliminate duplicates Z: 15 9.579 1.883 0.301 0.416 1.000 0.571 CB 1.140 15 residues pruned to eliminate duplicates Z: 13 8.621 1.876 0.308 0.421 0.917 0.500 CB 1.202 13 residues pruned to eliminate duplicates Z: 21 12.013 1.908 0.606 0.412 0.750 0.350 CA 1.281 21 residues pruned to eliminate duplicates Z: 15 14.246 2.074 0.560 0.570 0.786 0.429 CA 1.401 15 residues pruned to eliminate duplicates Z: 22 16.971 1.959 0.670 0.503 0.810 0.524 CA 1.394 21 residues pruned to eliminate duplicates Z: 12 19.276 2.075 0.953 0.653 0.909 0.545 CA 1.368 12 residues pruned to eliminate duplicates Z: 14 23.663 2.159 0.823 0.660 0.923 0.538 CA 1.556 14 residues pruned to eliminate duplicates Z: 21 15.184 1.968 0.400 0.495 0.900 0.550 CA 1.375 22 residues pruned to eliminate duplicates Z: 10 14.674 1.985 0.664 0.840 0.889 0.556 CA 1.243 10 residues pruned to eliminate duplicates Z: 14 21.167 2.167 0.765 0.644 0.846 0.538 CA 1.586 14 residues pruned to eliminate duplicates Z: 39 30.522 2.068 0.580 0.605 0.947 0.632 CA 1.448 39 residues pruned to eliminate duplicates Z: 20 19.187 1.997 0.679 0.549 0.947 0.579 CA 1.320 20 residues pruned to eliminate duplicates Z: 43 23.087 1.978 0.341 0.529 0.929 0.595 CB 1.406 43 residues pruned to eliminate duplicates Z: 55 42.396 2.133 0.694 0.559 0.963 0.704 CB 1.566 55 residues pruned to eliminate duplicates Z: 36 27.539 1.986 0.794 0.521 0.886 0.600 CB 1.445 36 residues pruned to eliminate duplicates Z: 68 45.845 2.146 0.747 0.565 0.925 0.627 CB 1.516 68 residues pruned to eliminate duplicates Z: 68 46.656 2.154 0.645 0.555 0.955 0.657 CB 1.595 68 residues pruned to eliminate duplicates Z: 60 44.767 2.146 0.706 0.588 0.949 0.695 CB 1.541 60 residues pruned to eliminate duplicates Z: 55 42.037 2.123 0.631 0.533 1.000 0.648 CB 1.600 55 residues pruned to eliminate duplicates Z: 56 41.683 2.108 0.710 0.559 0.964 0.800 CB 1.528 56 residues pruned to eliminate duplicates Z: 50 40.113 2.062 0.784 0.566 0.959 0.612 CB 1.524 50 residues pruned to eliminate duplicates Z: 56 41.427 2.107 0.770 0.534 0.945 0.727 CB 1.532 56 residues pruned to eliminate duplicates Z: 15 33.827 2.142 1.024 0.826 1.000 0.429 CA 1.572 15 residues pruned to eliminate duplicates 247 residues left after pruning, divided into chains as follows: A: 6 B: 66 C: 55 D: 120 CC for partial structure against native data = 39.86 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.479, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.545, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.659, Connect. = 0.794 for dens.mod. cycle 3 = 0.300, Contrast = 0.665, Connect. = 0.796 for dens.mod. cycle 4 = 0.300, Contrast = 0.675, Connect. = 0.799 for dens.mod. cycle 5 = 0.300, Contrast = 0.679, Connect. = 0.800 for dens.mod. cycle 6 = 0.300, Contrast = 0.684, Connect. = 0.801 for dens.mod. cycle 7 = 0.300, Contrast = 0.686, Connect. = 0.803 for dens.mod. cycle 8 = 0.300, Contrast = 0.688, Connect. = 0.803 for dens.mod. cycle 9 = 0.300, Contrast = 0.689, Connect. = 0.804 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1746 peaks > 0.5 sigma used to seed fragment search Space for about 391 unique residues taking solvent into account 335 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 21.745 2.014 0.816 0.863 0.846 0.538 CA 1.430 B: 16 16.048 2.170 0.570 0.436 0.867 0.533 CB 1.499 C: 16 24.051 2.014 0.896 0.828 0.867 0.600 CB 1.413 D: 11 25.107 2.117 1.178 0.825 0.900 0.800 CA 1.444 E: 13 27.287 2.088 0.836 0.905 1.000 0.833 CA 1.462 F: 13 22.956 2.161 0.445 0.918 1.000 0.750 CA 1.496 G: 13 24.106 2.137 0.740 0.914 0.917 0.750 CA 1.443 14 residues pruned to eliminate duplicates H: 13 17.678 2.110 0.204 0.914 1.000 0.917 CA 1.420 13 residues pruned to eliminate duplicates I: 14 25.954 2.087 0.948 0.851 0.846 0.615 CA 1.548 15 residues pruned to eliminate duplicates J: 10 25.456 2.131 0.960 0.842 1.000 0.889 CA 1.514 10 residues pruned to eliminate duplicates K: 13 18.776 2.042 0.700 0.892 0.917 0.833 CA 1.224 13 residues pruned to eliminate duplicates L: 13 14.862 2.000 0.564 0.864 0.917 0.750 CA 1.096 13 residues pruned to eliminate duplicates M: 16 27.018 2.061 0.750 0.848 1.000 0.800 CA 1.434 15 residues pruned to eliminate duplicates N: 16 25.739 2.094 0.883 0.854 0.867 0.800 CA 1.436 16 residues pruned to eliminate duplicates O: 16 31.175 2.003 1.022 0.856 1.000 0.733 CA 1.466 15 residues pruned to eliminate duplicates P: 11 22.388 2.085 0.920 0.850 1.000 0.600 CA 1.310 11 residues pruned to eliminate duplicates Q: 13 26.850 2.173 0.851 0.882 0.917 0.583 CB 1.521 12 residues pruned to eliminate duplicates R: 10 22.146 2.117 0.843 0.861 1.000 1.000 CA 1.390 10 residues pruned to eliminate duplicates S: 14 15.358 2.221 0.407 0.495 0.923 0.538 CB 1.484 14 residues pruned to eliminate duplicates T: 13 23.974 2.111 0.542 0.862 1.000 0.750 CB 1.560 14 residues pruned to eliminate duplicates U: 10 15.290 2.071 0.748 0.760 0.778 0.667 CB 1.437 V: 78 49.703 2.153 0.701 0.540 0.948 0.636 CB 1.568 47 residues pruned to eliminate duplicates W: 11 23.206 2.073 1.100 0.860 1.000 0.800 CA 1.239 11 residues pruned to eliminate duplicates X: 126 69.446 2.147 0.847 0.611 0.920 0.688 CB 1.532 91 residues pruned to eliminate duplicates Y: 16 19.193 1.954 0.733 0.822 0.867 0.467 CB 1.277 16 residues pruned to eliminate duplicates Z: 13 23.122 2.125 0.600 0.912 0.917 0.833 CA 1.517 13 residues pruned to eliminate duplicates Z: 14 27.629 2.098 0.829 0.874 0.923 0.462 CA 1.575 14 residues pruned to eliminate duplicates Z: 16 29.770 2.090 0.988 0.838 0.933 0.733 CA 1.481 16 residues pruned to eliminate duplicates Z: 43 25.202 2.075 0.704 0.540 0.833 0.667 CB 1.269 43 residues pruned to eliminate duplicates Z: 131 68.293 2.127 0.884 0.596 0.938 0.615 CB 1.453 128 residues pruned to eliminate duplicates Z: 16 34.741 2.032 1.218 0.850 1.000 0.667 CA 1.474 16 residues pruned to eliminate duplicates Z: 20 20.436 1.972 0.849 0.428 0.947 0.579 CB 1.463 Z: 60 36.768 2.075 0.828 0.470 0.915 0.661 CB 1.422 33 residues pruned to eliminate duplicates Z: 11 24.831 2.200 0.859 0.910 1.000 0.500 CB 1.361 11 residues pruned to eliminate duplicates Z: 81 48.028 2.097 0.746 0.539 0.950 0.663 CB 1.486 81 residues pruned to eliminate duplicates Z: 15 21.656 1.926 0.821 0.870 0.929 0.571 CB 1.298 15 residues pruned to eliminate duplicates Z: 10 15.078 2.078 0.547 0.795 1.000 0.556 CB 1.208 10 residues pruned to eliminate duplicates Z: 9 12.220 2.011 0.951 0.414 0.750 0.500 CA 1.606 9 residues pruned to eliminate duplicates Z: 13 26.428 2.062 0.895 0.907 1.000 0.417 CB 1.388 15 residues pruned to eliminate duplicates Z: 13 24.764 2.101 0.900 0.913 0.917 0.833 CA 1.382 13 residues pruned to eliminate duplicates Z: 125 67.228 2.154 0.836 0.598 0.903 0.669 CB 1.539 125 residues pruned to eliminate duplicates Z: 10 19.038 2.200 0.920 0.884 0.778 0.778 CA 1.396 10 residues pruned to eliminate duplicates Z: 54 36.678 2.148 0.626 0.536 0.906 0.528 CA 1.537 22 residues pruned to eliminate duplicates Z: 22 13.698 1.965 0.629 0.387 0.857 0.381 CB 1.228 22 residues pruned to eliminate duplicates Z: 10 23.111 2.013 1.094 0.728 1.000 0.556 CA 1.488 Z: 14 13.790 2.044 0.639 0.502 0.846 0.692 CB 1.347 14 residues pruned to eliminate duplicates Z: 80 51.765 2.140 0.775 0.547 0.949 0.696 CB 1.542 80 residues pruned to eliminate duplicates Z: 10 15.743 1.998 0.912 0.770 0.778 0.444 CA 1.391 10 residues pruned to eliminate duplicates Z: 14 21.057 1.980 0.567 0.895 1.000 0.769 CA 1.350 14 residues pruned to eliminate duplicates Z: 15 20.335 1.903 0.624 0.884 1.000 0.929 CA 1.270 15 residues pruned to eliminate duplicates Z: 13 23.385 2.068 0.876 0.901 0.917 0.750 CA 1.355 13 residues pruned to eliminate duplicates Z: 78 49.237 2.148 0.790 0.546 0.935 0.714 CB 1.492 78 residues pruned to eliminate duplicates Z: 18 17.783 1.980 0.362 0.771 0.941 0.765 CB 1.337 18 residues pruned to eliminate duplicates Z: 12 25.692 2.221 0.808 0.904 0.909 0.455 CB 1.510 12 residues pruned to eliminate duplicates Z: 16 31.901 2.116 1.025 0.839 1.000 0.800 CA 1.436 16 residues pruned to eliminate duplicates Z: 13 19.536 1.971 0.436 0.912 1.000 0.750 CA 1.411 13 residues pruned to eliminate duplicates Z: 10 6.797 1.713 0.478 0.645 0.667 0.333 CB 1.172 10 residues pruned to eliminate duplicates Z: 123 71.751 2.180 0.796 0.621 0.943 0.705 CB 1.569 126 residues pruned to eliminate duplicates Z: 14 22.973 1.920 0.924 0.874 0.923 0.846 CA 1.360 14 residues pruned to eliminate duplicates Z: 13 22.955 2.064 0.947 0.918 0.833 0.583 CB 1.395 13 residues pruned to eliminate duplicates Z: 16 27.529 2.086 0.816 0.838 0.933 0.800 CA 1.502 16 residues pruned to eliminate duplicates Z: 13 27.550 2.150 0.776 0.907 1.000 0.917 CA 1.480 13 residues pruned to eliminate duplicates Z: 18 22.486 1.992 0.604 0.843 0.941 0.765 CB 1.350 18 residues pruned to eliminate duplicates Z: 12 26.311 2.136 0.838 0.934 1.000 0.364 CB 1.409 12 residues pruned to eliminate duplicates Z: 11 19.197 2.191 0.328 0.905 1.000 0.700 CB 1.485 11 residues pruned to eliminate duplicates Z: 15 15.510 2.040 0.074 0.882 1.000 0.929 CB 1.369 15 residues pruned to eliminate duplicates Z: 14 29.921 2.030 0.979 0.920 1.000 0.769 CA 1.454 20 residues pruned to eliminate duplicates Z: 45 25.540 2.037 0.606 0.524 0.818 0.477 CB 1.404 45 residues pruned to eliminate duplicates Z: 13 27.687 2.082 0.887 0.929 1.000 0.750 CA 1.425 13 residues pruned to eliminate duplicates Z: 12 18.728 1.963 0.740 0.766 0.909 0.636 CA 1.437 12 residues pruned to eliminate duplicates Z: 13 29.787 2.119 1.050 0.900 0.917 0.417 CB 1.542 13 residues pruned to eliminate duplicates Z: 11 10.837 1.906 0.513 0.478 0.900 0.800 CB 1.351 10 residues pruned to eliminate duplicates Z: 55 42.547 2.115 0.909 0.497 0.944 0.704 CB 1.522 51 residues pruned to eliminate duplicates Z: 13 11.831 2.026 0.128 0.819 0.833 0.750 CB 1.360 13 residues pruned to eliminate duplicates Z: 30 30.210 2.228 0.735 0.556 0.862 0.621 CB 1.595 30 residues pruned to eliminate duplicates Z: 17 28.441 1.968 0.941 0.832 0.938 0.562 CA 1.490 17 residues pruned to eliminate duplicates Z: 48 31.907 2.107 0.655 0.454 0.894 0.617 CB 1.565 48 residues pruned to eliminate duplicates Z: 13 27.064 2.159 0.740 0.925 0.917 0.583 CA 1.593 13 residues pruned to eliminate duplicates Z: 16 33.373 2.102 1.021 0.849 1.000 0.667 CA 1.504 16 residues pruned to eliminate duplicates Z: 10 11.405 2.173 0.132 0.775 0.889 0.778 CA 1.363 10 residues pruned to eliminate duplicates Z: 18 22.284 2.060 0.867 0.401 0.941 0.529 CB 1.656 18 residues pruned to eliminate duplicates Z: 18 22.867 2.020 0.550 0.849 1.000 0.706 CB 1.313 18 residues pruned to eliminate duplicates Z: 9 9.003 1.758 0.425 0.483 1.000 0.375 CA 1.293 Z: 93 58.194 2.172 0.718 0.614 0.957 0.641 CB 1.525 93 residues pruned to eliminate duplicates Z: 50 33.925 2.058 0.848 0.481 0.878 0.592 CB 1.480 50 residues pruned to eliminate duplicates Z: 57 31.059 2.047 0.609 0.476 0.893 0.482 CB 1.447 57 residues pruned to eliminate duplicates Z: 10 26.694 2.111 0.996 0.889 1.000 0.556 CA 1.520 10 residues pruned to eliminate duplicates Z: 13 7.896 1.839 0.336 0.503 0.917 0.583 CB 1.009 Z: 13 11.242 1.947 0.648 0.398 0.917 0.500 CB 1.229 13 residues pruned to eliminate duplicates Z: 14 19.663 2.009 0.595 0.880 0.923 0.846 CA 1.337 14 residues pruned to eliminate duplicates Z: 61 32.813 2.071 0.645 0.510 0.833 0.483 CA 1.477 61 residues pruned to eliminate duplicates Z: 55 33.089 2.063 0.743 0.447 0.870 0.611 CB 1.520 55 residues pruned to eliminate duplicates Z: 61 34.472 2.032 0.706 0.481 0.950 0.650 CB 1.378 61 residues pruned to eliminate duplicates Z: 15 20.007 1.861 0.790 0.844 0.929 0.571 CB 1.286 15 residues pruned to eliminate duplicates Z: 125 68.056 2.129 0.853 0.614 0.919 0.613 CB 1.512 125 residues pruned to eliminate duplicates Z: 55 36.037 2.102 0.716 0.476 0.907 0.537 CB 1.535 55 residues pruned to eliminate duplicates Z: 22 15.441 2.055 0.468 0.468 0.857 0.476 CA 1.345 22 residues pruned to eliminate duplicates Z: 11 17.648 2.044 1.263 0.800 0.700 0.500 CB 1.326 11 residues pruned to eliminate duplicates Z: 14 20.872 2.064 0.825 0.850 0.846 0.538 CA 1.345 14 residues pruned to eliminate duplicates Z: 14 23.645 1.971 0.797 0.888 1.000 0.692 CA 1.334 14 residues pruned to eliminate duplicates Z: 14 25.815 1.972 0.813 0.894 1.000 0.769 CA 1.437 14 residues pruned to eliminate duplicates Z: 13 35.373 2.155 1.136 0.909 1.000 0.917 CA 1.575 13 residues pruned to eliminate duplicates Z: 23 13.482 1.969 0.620 0.371 0.818 0.591 CB 1.264 23 residues pruned to eliminate duplicates Z: 17 17.373 2.022 0.458 0.839 0.938 0.500 CB 1.174 17 residues pruned to eliminate duplicates Z: 13 18.203 2.039 0.672 0.778 0.833 0.833 CB 1.448 13 residues pruned to eliminate duplicates Z: 17 20.433 2.009 0.554 0.863 0.938 0.812 CB 1.280 17 residues pruned to eliminate duplicates Z: 18 21.225 2.015 0.504 0.847 1.000 0.824 CB 1.261 18 residues pruned to eliminate duplicates Z: 51 35.836 2.063 0.830 0.460 0.960 0.640 CB 1.456 51 residues pruned to eliminate duplicates Z: 10 24.012 2.183 1.004 0.888 0.889 0.667 CA 1.483 10 residues pruned to eliminate duplicates Z: 49 35.627 2.074 0.919 0.495 0.875 0.708 CB 1.484 49 residues pruned to eliminate duplicates Z: 11 18.167 1.865 1.092 0.638 1.000 0.700 CA 1.295 11 residues pruned to eliminate duplicates Z: 8 7.098 1.828 0.062 0.791 1.000 0.571 CB 1.071 8 residues pruned to eliminate duplicates Z: 10 11.076 1.662 0.678 0.762 1.000 0.778 CA 1.050 10 residues pruned to eliminate duplicates Z: 12 14.344 1.969 0.604 0.755 0.909 0.727 CA 1.200 12 residues pruned to eliminate duplicates Z: 11 5.739 1.648 0.449 0.393 0.800 0.500 CB 1.064 11 residues pruned to eliminate duplicates Z: 7 6.605 1.925 0.187 0.420 1.000 0.833 CB 1.283 7 residues pruned to eliminate duplicates Z: 58 35.314 2.003 0.864 0.502 0.895 0.579 CB 1.397 58 residues pruned to eliminate duplicates Z: 12 30.888 2.175 0.993 0.931 1.000 0.636 CA 1.501 13 residues pruned to eliminate duplicates Z: 15 17.658 1.832 0.807 0.838 0.857 0.714 CA 1.243 15 residues pruned to eliminate duplicates Z: 8 11.817 2.053 0.710 0.820 0.857 0.714 CB 1.124 8 residues pruned to eliminate duplicates Z: 11 22.897 2.069 1.181 0.867 0.900 0.600 CA 1.304 11 residues pruned to eliminate duplicates Z: 41 35.345 2.158 0.752 0.589 0.900 0.475 CA 1.509 41 residues pruned to eliminate duplicates Z: 110 63.073 2.129 0.866 0.631 0.927 0.743 CB 1.450 110 residues pruned to eliminate duplicates Z: 12 10.151 1.911 0.402 0.582 0.727 0.636 N 1.452 20 residues pruned to eliminate duplicates Z: 7 4.381 1.887 -0.036 0.644 0.833 0.833 CB 1.031 Z: 13 25.087 2.130 0.887 0.894 0.917 0.833 CA 1.410 13 residues pruned to eliminate duplicates Z: 56 34.792 2.061 0.759 0.468 0.891 0.491 CB 1.500 55 residues pruned to eliminate duplicates Z: 118 68.969 2.150 0.795 0.626 0.949 0.667 CB 1.547 118 residues pruned to eliminate duplicates Z: 50 30.405 2.128 0.546 0.515 0.837 0.551 CA 1.554 50 residues pruned to eliminate duplicates Z: 12 22.582 2.066 0.794 0.811 0.909 0.727 CB 1.541 12 residues pruned to eliminate duplicates Z: 6 4.297 1.933 0.624 0.713 1.000 1.000 CB 0.505 Z: 35 31.236 2.158 0.690 0.574 0.912 0.676 CB 1.499 35 residues pruned to eliminate duplicates Z: 13 21.822 2.062 0.876 0.909 0.833 0.833 CA 1.387 13 residues pruned to eliminate duplicates Z: 58 34.180 2.057 0.800 0.454 0.912 0.649 CB 1.405 58 residues pruned to eliminate duplicates Z: 58 38.176 2.065 0.825 0.465 0.912 0.667 CB 1.524 58 residues pruned to eliminate duplicates Z: 7 5.431 1.742 0.348 0.352 0.833 0.333 CA 1.330 7 residues pruned to eliminate duplicates Z: 55 32.446 2.118 0.561 0.494 0.907 0.500 CB 1.482 55 residues pruned to eliminate duplicates Z: 6 8.643 1.933 0.648 0.817 1.000 0.800 CA 0.922 6 residues pruned to eliminate duplicates Z: 15 19.459 2.004 0.509 0.828 1.000 0.929 CA 1.295 15 residues pruned to eliminate duplicates Z: 12 23.865 2.232 0.558 0.889 1.000 0.727 CB 1.489 12 residues pruned to eliminate duplicates Z: 8 9.556 1.779 0.333 0.664 1.000 0.714 CA 1.309 Z: 12 15.720 2.055 0.436 0.906 0.909 0.909 CA 1.257 12 residues pruned to eliminate duplicates Z: 79 55.083 2.165 0.870 0.543 0.949 0.692 CB 1.557 82 residues pruned to eliminate duplicates Z: 16 18.046 2.064 0.331 0.860 0.933 0.600 CA 1.336 16 residues pruned to eliminate duplicates Z: 16 4.045 1.608 0.681 0.196 0.667 0.267 CB 0.833 7 residues pruned to eliminate duplicates Z: 53 29.483 2.039 0.647 0.557 0.865 0.692 CB 1.331 53 residues pruned to eliminate duplicates Z: 9 4.291 1.610 -0.034 0.513 0.875 0.875 C 1.100 Z: 10 9.055 1.719 0.246 0.570 1.000 0.556 CA 1.317 8 residues pruned to eliminate duplicates Z: 11 17.654 2.003 0.764 0.712 1.000 0.400 CA 1.304 11 residues pruned to eliminate duplicates Z: 12 9.347 1.653 0.264 0.658 1.000 0.545 CB 1.165 10 residues pruned to eliminate duplicates Z: 61 49.557 2.188 0.759 0.608 0.950 0.717 CB 1.580 61 residues pruned to eliminate duplicates Z: 14 20.865 1.954 0.827 0.876 0.923 0.769 CA 1.277 14 residues pruned to eliminate duplicates Z: 10 19.818 2.044 0.629 0.875 1.000 0.556 CB 1.442 10 residues pruned to eliminate duplicates Z: 50 32.939 2.042 0.888 0.459 0.878 0.673 CB 1.450 50 residues pruned to eliminate duplicates Z: 67 43.383 2.105 0.803 0.540 0.909 0.712 CB 1.488 68 residues pruned to eliminate duplicates Z: 11 23.100 2.199 0.487 0.915 1.000 0.900 CA 1.578 11 residues pruned to eliminate duplicates Z: 8 14.731 2.209 0.522 0.879 0.857 0.857 CA 1.401 8 residues pruned to eliminate duplicates Z: 22 19.362 2.053 0.569 0.532 0.810 0.286 CA 1.572 22 residues pruned to eliminate duplicates Z: 15 7.288 1.777 0.301 0.413 0.714 0.357 CB 1.292 Z: 10 22.613 2.158 0.819 0.886 0.889 0.556 CB 1.559 10 residues pruned to eliminate duplicates Z: 6 5.800 1.529 0.390 0.825 0.800 0.400 CA 1.151 6 residues pruned to eliminate duplicates Z: 65 39.493 2.092 0.841 0.515 0.891 0.656 CB 1.418 65 residues pruned to eliminate duplicates Z: 11 11.294 1.859 0.134 0.539 1.000 0.400 C 1.631 11 residues pruned to eliminate duplicates Z: 7 4.221 1.733 -0.109 0.524 1.000 0.667 CB 1.089 Z: 8 5.841 1.908 -0.043 0.681 0.714 0.286 N 1.433 8 residues pruned to eliminate duplicates Z: 8 7.956 1.814 0.285 0.834 0.857 0.429 CA 1.129 8 residues pruned to eliminate duplicates Z: 9 8.789 1.715 0.397 0.572 1.000 0.750 CA 1.210 9 residues pruned to eliminate duplicates Z: 14 19.063 1.949 0.638 0.808 1.000 0.615 CB 1.267 14 residues pruned to eliminate duplicates Z: 65 49.980 2.199 0.684 0.561 0.984 0.750 CB 1.616 65 residues pruned to eliminate duplicates Z: 52 34.090 2.105 0.737 0.546 0.843 0.647 CB 1.480 52 residues pruned to eliminate duplicates Z: 9 5.395 1.663 0.028 0.567 1.000 0.750 CB 1.046 7 residues pruned to eliminate duplicates Z: 11 4.994 1.772 0.109 0.423 0.900 0.400 CB 0.967 7 residues pruned to eliminate duplicates Z: 9 7.310 1.754 0.157 0.509 0.875 0.875 CB 1.443 7 residues pruned to eliminate duplicates Z: 8 8.943 1.904 0.165 0.597 0.857 0.429 N 1.620 8 residues pruned to eliminate duplicates Z: 41 35.600 2.171 0.660 0.577 0.950 0.525 CA 1.527 41 residues pruned to eliminate duplicates Z: 8 4.028 1.773 -0.168 0.541 0.857 0.429 CB 1.156 8 residues pruned to eliminate duplicates Z: 10 7.376 1.756 0.574 0.273 0.778 0.556 N 1.479 10 residues pruned to eliminate duplicates Z: 7 3.360 1.437 0.283 0.430 0.833 0.333 CB 0.960 Z: 16 23.410 2.138 0.802 0.595 0.933 0.400 CA 1.534 16 residues pruned to eliminate duplicates Z: 13 17.132 2.026 0.435 0.878 1.000 0.750 CA 1.235 13 residues pruned to eliminate duplicates Z: 11 10.787 1.580 0.297 0.856 1.000 0.700 CA 1.227 11 residues pruned to eliminate duplicates Z: 18 18.265 1.972 0.585 0.804 0.941 0.706 CB 1.155 18 residues pruned to eliminate duplicates Z: 9 2.355 1.363 0.282 0.373 0.625 0.500 CB 0.873 Z: 15 9.244 1.808 0.554 0.279 0.786 0.500 CB 1.436 15 residues pruned to eliminate duplicates Z: 11 14.237 2.019 0.883 0.494 0.900 0.700 CB 1.323 11 residues pruned to eliminate duplicates Z: 14 13.073 2.037 0.408 0.850 0.923 0.615 CB 1.015 14 residues pruned to eliminate duplicates Z: 7 6.163 1.803 0.192 0.412 1.000 0.667 CB 1.284 7 residues pruned to eliminate duplicates Z: 7 11.433 1.777 0.809 0.777 1.000 1.000 CA 1.137 7 residues pruned to eliminate duplicates Z: 61 45.057 2.161 0.769 0.572 0.900 0.567 CB 1.578 61 residues pruned to eliminate duplicates Z: 9 4.953 1.630 0.112 0.343 0.875 0.375 CB 1.310 9 residues pruned to eliminate duplicates Z: 12 16.303 1.965 0.580 0.853 0.909 0.727 CA 1.287 12 residues pruned to eliminate duplicates Z: 35 26.729 2.069 0.614 0.488 0.882 0.500 CB 1.575 35 residues pruned to eliminate duplicates Z: 32 27.819 2.197 0.843 0.531 0.871 0.613 CB 1.374 32 residues pruned to eliminate duplicates Z: 13 21.967 2.103 0.511 0.884 0.917 0.917 CA 1.572 13 residues pruned to eliminate duplicates Z: 25 22.981 2.051 0.714 0.570 0.917 0.458 CB 1.361 25 residues pruned to eliminate duplicates Z: 6 5.566 1.472 0.430 0.754 1.000 0.400 CA 0.943 6 residues pruned to eliminate duplicates Z: 114 69.495 2.165 0.808 0.634 0.947 0.699 CB 1.556 114 residues pruned to eliminate duplicates Z: 7 3.694 1.600 0.271 0.505 0.833 0.833 CB 0.886 Z: 41 28.188 2.109 0.746 0.538 0.925 0.675 CB 1.260 41 residues pruned to eliminate duplicates Z: 15 12.862 1.851 0.693 0.460 0.857 0.714 CB 1.333 15 residues pruned to eliminate duplicates Z: 41 29.203 2.017 0.765 0.509 0.925 0.650 CB 1.389 41 residues pruned to eliminate duplicates Z: 11 3.442 1.356 0.989 0.263 0.600 0.200 CB 0.882 Z: 37 32.436 2.085 0.669 0.577 0.944 0.639 CA 1.528 37 residues pruned to eliminate duplicates Z: 19 17.625 2.040 0.674 0.473 0.944 0.556 CB 1.324 19 residues pruned to eliminate duplicates Z: 16 19.323 1.927 0.589 0.826 0.867 0.533 CB 1.418 16 residues pruned to eliminate duplicates Z: 11 8.013 1.541 0.366 0.660 1.000 0.700 CB 1.038 11 residues pruned to eliminate duplicates Z: 57 29.884 2.053 0.679 0.470 0.857 0.661 CB 1.393 57 residues pruned to eliminate duplicates Z: 28 29.108 2.044 0.897 0.572 0.889 0.556 CB 1.517 28 residues pruned to eliminate duplicates Z: 15 25.066 2.117 0.680 0.858 1.000 0.929 CA 1.386 15 residues pruned to eliminate duplicates Z: 22 15.318 1.863 0.488 0.501 0.905 0.810 CB 1.331 22 residues pruned to eliminate duplicates Z: 7 11.207 1.743 0.730 0.757 1.000 1.000 CA 1.207 9 residues pruned to eliminate duplicates Z: 12 18.626 2.128 0.325 0.922 1.000 0.909 CA 1.400 12 residues pruned to eliminate duplicates Z: 11 3.538 1.696 0.137 0.178 0.700 0.400 CB 1.224 11 residues pruned to eliminate duplicates Z: 42 30.940 2.035 0.822 0.478 0.927 0.683 CB 1.438 42 residues pruned to eliminate duplicates Z: 57 38.694 2.128 0.819 0.495 0.929 0.661 CB 1.446 57 residues pruned to eliminate duplicates Z: 24 17.927 1.985 0.924 0.477 0.783 0.391 CB 1.280 24 residues pruned to eliminate duplicates Z: 34 25.937 2.081 0.590 0.552 0.879 0.515 CB 1.476 34 residues pruned to eliminate duplicates Z: 13 26.308 2.055 0.983 0.902 0.917 0.917 CA 1.450 13 residues pruned to eliminate duplicates Z: 24 11.287 1.842 0.868 0.324 0.739 0.304 CB 1.123 24 residues pruned to eliminate duplicates Z: 35 28.109 2.127 0.777 0.567 0.882 0.588 CB 1.355 35 residues pruned to eliminate duplicates Z: 7 7.208 1.599 0.509 0.551 0.833 0.667 N 1.392 Z: 11 14.308 1.958 0.632 0.830 1.000 0.600 CA 1.065 11 residues pruned to eliminate duplicates Z: 13 11.423 1.615 0.622 0.646 1.000 0.750 CA 1.099 13 residues pruned to eliminate duplicates Z: 7 4.003 1.520 -0.041 0.619 0.833 0.500 C 1.202 Z: 12 32.544 2.228 1.101 0.888 1.000 0.545 CB 1.510 12 residues pruned to eliminate duplicates Z: 10 7.966 1.597 0.633 0.548 0.778 0.667 CA 1.250 10 residues pruned to eliminate duplicates Z: 8 12.014 1.708 0.851 0.586 1.000 0.714 CB 1.324 8 residues pruned to eliminate duplicates Z: 12 14.537 2.031 0.682 0.461 1.000 0.727 CA 1.336 12 residues pruned to eliminate duplicates Z: 14 8.515 1.939 0.400 0.372 0.769 0.615 CB 1.296 14 residues pruned to eliminate duplicates Z: 6 6.468 1.746 0.356 0.738 1.000 1.000 CB 0.987 Z: 28 32.630 2.097 0.956 0.593 0.963 0.593 CA 1.454 28 residues pruned to eliminate duplicates Z: 23 14.993 1.926 0.430 0.506 0.909 0.545 CB 1.269 23 residues pruned to eliminate duplicates Z: 14 21.495 2.000 0.787 0.857 0.923 0.538 CB 1.331 14 residues pruned to eliminate duplicates Z: 14 10.792 1.655 0.610 0.389 1.000 0.769 CB 1.264 14 residues pruned to eliminate duplicates Z: 6 3.198 1.446 0.153 0.673 1.000 0.800 CB 0.731 Z: 22 17.995 2.034 0.713 0.303 0.905 0.429 CB 1.552 22 residues pruned to eliminate duplicates Z: 13 19.545 1.934 0.687 0.892 1.000 0.917 CA 1.242 13 residues pruned to eliminate duplicates Z: 7 6.062 1.608 0.550 0.623 0.833 0.833 O 1.061 6 residues pruned to eliminate duplicates Z: 39 33.085 1.975 0.879 0.604 0.974 0.632 CA 1.345 39 residues pruned to eliminate duplicates Z: 68 43.033 2.081 0.813 0.541 0.955 0.716 CB 1.401 68 residues pruned to eliminate duplicates Z: 6 2.641 1.459 0.138 0.656 0.800 0.800 CB 0.769 6 residues pruned to eliminate duplicates Z: 7 6.310 1.522 0.587 0.523 1.000 1.000 CB 1.042 7 residues pruned to eliminate duplicates Z: 14 16.046 1.968 0.506 0.845 0.923 0.769 CA 1.209 14 residues pruned to eliminate duplicates Z: 19 18.205 1.980 0.415 0.813 1.000 0.556 CB 1.166 19 residues pruned to eliminate duplicates Z: 12 14.907 2.075 0.301 0.906 1.000 0.909 CA 1.184 12 residues pruned to eliminate duplicates Z: 7 6.979 1.764 0.034 0.689 1.000 1.000 CA 1.314 7 residues pruned to eliminate duplicates Z: 11 7.238 1.895 0.331 0.271 0.800 0.600 CB 1.472 11 residues pruned to eliminate duplicates Z: 11 19.884 1.996 0.769 0.916 1.000 0.700 CA 1.258 10 residues pruned to eliminate duplicates Z: 14 13.931 1.955 0.293 0.845 0.846 0.769 CA 1.343 14 residues pruned to eliminate duplicates Z: 41 35.046 2.094 0.720 0.593 0.950 0.600 CA 1.482 41 residues pruned to eliminate duplicates Z: 8 9.336 1.813 0.468 0.453 1.000 1.000 CB 1.391 8 residues pruned to eliminate duplicates Z: 21 15.586 2.076 0.555 0.497 0.800 0.550 CA 1.355 22 residues pruned to eliminate duplicates Z: 16 5.415 1.233 0.386 0.460 1.000 0.667 CB 0.852 Z: 89 62.121 2.154 0.833 0.648 0.955 0.602 CA 1.530 89 residues pruned to eliminate duplicates Z: 9 8.118 1.787 0.790 0.674 0.750 0.375 CA 1.019 9 residues pruned to eliminate duplicates Z: 7 5.239 1.795 0.100 0.553 0.833 0.667 CB 1.234 Z: 16 21.411 1.936 0.561 0.879 1.000 0.867 CA 1.326 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 4.412 1.577 0.298 0.488 0.857 0.571 CA 0.962 9 residues pruned to eliminate duplicates Z: 8 6.937 1.551 0.614 0.707 1.000 0.286 CB 0.868 6 residues pruned to eliminate duplicates Z: 7 4.810 1.551 0.421 0.777 0.833 0.333 CB 0.837 7 residues pruned to eliminate duplicates Z: 59 40.800 2.093 0.799 0.499 0.948 0.603 CB 1.503 59 residues pruned to eliminate duplicates Z: 20 19.757 1.994 0.686 0.494 0.947 0.579 CB 1.432 20 residues pruned to eliminate duplicates Z: 58 37.550 2.120 0.772 0.511 0.930 0.737 CB 1.408 58 residues pruned to eliminate duplicates Z: 15 17.838 1.986 0.596 0.593 1.000 0.929 CB 1.377 15 residues pruned to eliminate duplicates Z: 49 34.682 2.039 0.818 0.490 0.958 0.667 CB 1.423 49 residues pruned to eliminate duplicates Z: 31 21.533 1.975 0.781 0.478 0.900 0.733 CB 1.269 31 residues pruned to eliminate duplicates Z: 30 27.341 2.129 0.827 0.503 0.931 0.655 CB 1.398 30 residues pruned to eliminate duplicates Z: 54 32.490 2.089 0.679 0.462 0.925 0.679 CB 1.430 54 residues pruned to eliminate duplicates Z: 13 15.000 2.069 0.603 0.599 0.917 0.917 CB 1.296 13 residues pruned to eliminate duplicates Z: 13 18.441 2.070 0.707 0.627 1.000 0.750 CB 1.336 13 residues pruned to eliminate duplicates Z: 18 16.617 2.089 0.503 0.511 0.941 0.647 CB 1.349 18 residues pruned to eliminate duplicates Z: 65 33.445 2.055 0.719 0.439 0.938 0.594 CB 1.345 65 residues pruned to eliminate duplicates Z: 13 10.674 2.059 0.386 0.387 0.833 0.417 CB 1.461 13 residues pruned to eliminate duplicates Z: 19 14.372 1.777 0.812 0.357 0.889 0.611 CB 1.380 19 residues pruned to eliminate duplicates Z: 12 6.868 1.662 0.597 0.141 1.000 0.545 CB 1.218 12 residues pruned to eliminate duplicates Z: 23 21.672 2.064 0.970 0.378 1.000 0.591 CB 1.294 23 residues pruned to eliminate duplicates Z: 17 26.153 2.114 1.044 0.457 0.938 0.625 CB 1.686 17 residues pruned to eliminate duplicates Z: 54 34.310 2.007 0.843 0.419 0.925 0.623 CB 1.500 54 residues pruned to eliminate duplicates Z: 46 23.538 1.998 0.597 0.382 0.844 0.533 CB 1.477 46 residues pruned to eliminate duplicates Z: 86 40.864 2.074 0.742 0.462 0.871 0.635 CB 1.464 134 residues pruned to eliminate duplicates 6 1.450 1.657 -0.007 0.279 0.600 0.400 CA 0.843 ? Z: 6 7.288 1.704 1.593 0.211 0.800 0.600 CA 1.297 6 residues pruned to eliminate duplicates Z: 41 41.377 2.152 0.949 0.553 0.925 0.625 CB 1.602 41 residues pruned to eliminate duplicates Z: 60 33.621 2.060 0.705 0.472 0.898 0.610 CB 1.427 60 residues pruned to eliminate duplicates Z: 59 35.420 2.105 0.764 0.512 0.879 0.603 CB 1.407 59 residues pruned to eliminate duplicates Z: 45 33.247 2.024 0.912 0.498 0.886 0.591 CB 1.463 45 residues pruned to eliminate duplicates Z: 44 37.295 2.144 0.820 0.490 0.930 0.581 CB 1.582 44 residues pruned to eliminate duplicates Z: 48 38.481 2.131 0.841 0.474 0.936 0.638 CB 1.569 48 residues pruned to eliminate duplicates Z: 55 38.176 2.107 0.844 0.497 0.907 0.648 CB 1.478 55 residues pruned to eliminate duplicates Z: 39 32.237 2.106 0.750 0.525 0.921 0.737 CB 1.503 39 residues pruned to eliminate duplicates Z: 31 28.066 2.054 0.810 0.486 0.933 0.700 CB 1.497 31 residues pruned to eliminate duplicates Z: 31 22.532 2.074 0.642 0.485 0.867 0.600 CB 1.414 31 residues pruned to eliminate duplicates Z: 54 32.128 2.072 0.843 0.444 0.849 0.585 CB 1.441 54 residues pruned to eliminate duplicates Z: 48 38.747 2.122 0.828 0.490 0.936 0.723 CB 1.571 48 residues pruned to eliminate duplicates Z: 31 23.235 2.051 0.685 0.513 0.900 0.667 CB 1.347 31 residues pruned to eliminate duplicates Z: 45 36.906 2.124 0.830 0.492 0.977 0.659 CB 1.477 45 residues pruned to eliminate duplicates Z: 46 29.791 2.091 0.721 0.433 0.889 0.578 CB 1.488 46 residues pruned to eliminate duplicates Z: 56 34.805 2.091 0.785 0.451 0.891 0.564 CB 1.484 56 residues pruned to eliminate duplicates Z: 29 28.147 2.145 0.817 0.524 0.893 0.643 CB 1.493 29 residues pruned to eliminate duplicates Z: 47 34.558 2.099 0.869 0.472 0.891 0.565 CB 1.499 47 residues pruned to eliminate duplicates Z: 55 38.103 2.085 0.847 0.493 0.907 0.556 CB 1.495 55 residues pruned to eliminate duplicates Z: 39 32.883 2.104 0.782 0.501 0.921 0.605 CB 1.544 39 residues pruned to eliminate duplicates Z: 65 39.945 2.085 0.775 0.490 0.938 0.625 CB 1.454 65 residues pruned to eliminate duplicates Z: 48 36.687 2.090 0.847 0.450 0.957 0.511 CB 1.524 48 residues pruned to eliminate duplicates Z: 45 38.892 2.138 0.898 0.499 0.932 0.705 CB 1.553 45 residues pruned to eliminate duplicates Z: 39 31.540 2.080 0.744 0.528 0.921 0.737 CB 1.488 39 residues pruned to eliminate duplicates Z: 59 36.089 2.096 0.791 0.432 0.879 0.517 CB 1.540 59 residues pruned to eliminate duplicates Z: 29 28.061 2.097 0.817 0.463 0.929 0.607 CA 1.557 29 residues pruned to eliminate duplicates Z: 58 39.365 2.083 0.944 0.476 0.877 0.632 CB 1.503 58 residues pruned to eliminate duplicates Z: 56 41.317 2.113 0.825 0.496 0.964 0.691 CB 1.504 56 residues pruned to eliminate duplicates Z: 56 32.804 2.094 0.671 0.424 0.909 0.582 CB 1.504 56 residues pruned to eliminate duplicates Z: 33 26.501 2.049 0.628 0.589 0.938 0.688 CB 1.376 33 residues pruned to eliminate duplicates Z: 49 31.221 2.020 0.884 0.433 0.896 0.583 CB 1.416 49 residues pruned to eliminate duplicates Z: 39 32.685 2.092 0.805 0.490 0.921 0.605 CB 1.539 39 residues pruned to eliminate duplicates Z: 56 33.186 2.105 0.659 0.464 0.891 0.618 CB 1.491 56 residues pruned to eliminate duplicates Z: 11 17.672 2.039 0.913 0.586 0.900 0.600 CA 1.465 11 residues pruned to eliminate duplicates Z: 14 12.319 2.044 0.465 0.496 0.846 0.538 CB 1.355 14 residues pruned to eliminate duplicates Z: 10 18.102 2.045 0.825 0.636 1.000 0.556 CB 1.423 10 residues pruned to eliminate duplicates Z: 56 38.376 2.112 0.808 0.484 0.927 0.727 CB 1.485 56 residues pruned to eliminate duplicates Z: 12 14.321 1.992 0.747 0.502 0.909 0.455 CB 1.362 12 residues pruned to eliminate duplicates Z: 56 40.346 2.127 0.797 0.505 0.927 0.636 CB 1.526 56 residues pruned to eliminate duplicates Z: 56 39.061 2.116 0.788 0.507 0.891 0.582 CB 1.553 56 residues pruned to eliminate duplicates Z: 56 30.228 2.064 0.722 0.475 0.855 0.582 CB 1.377 56 residues pruned to eliminate duplicates Z: 21 19.518 2.081 0.714 0.508 0.850 0.550 CA 1.428 21 residues pruned to eliminate duplicates Z: 13 8.729 1.996 0.558 0.235 0.750 0.750 CB 1.470 13 residues pruned to eliminate duplicates Z: 27 16.880 1.996 0.552 0.493 0.769 0.423 CB 1.399 27 residues pruned to eliminate duplicates Z: 21 16.206 2.068 0.517 0.425 0.850 0.450 CB 1.469 21 residues pruned to eliminate duplicates Z: 10 7.219 1.804 0.630 0.290 0.778 0.444 CB 1.332 10 residues pruned to eliminate duplicates Z: 21 19.321 2.085 0.701 0.483 0.850 0.400 CA 1.458 21 residues pruned to eliminate duplicates Z: 6 6.037 1.874 0.474 0.308 1.000 0.400 CA 1.210 6 residues pruned to eliminate duplicates Z: 21 17.898 2.085 0.525 0.507 0.950 0.450 CA 1.316 21 residues pruned to eliminate duplicates Z: 56 31.941 2.099 0.592 0.484 0.891 0.564 CB 1.470 56 residues pruned to eliminate duplicates Z: 25 17.492 2.065 0.491 0.429 0.875 0.500 CB 1.427 25 residues pruned to eliminate duplicates Z: 25 16.675 1.944 0.600 0.450 0.917 0.458 CA 1.256 25 residues pruned to eliminate duplicates Z: 48 29.907 2.055 0.658 0.550 0.872 0.638 CA 1.398 48 residues pruned to eliminate duplicates Z: 23 17.801 2.065 0.607 0.459 0.818 0.591 CB 1.457 23 residues pruned to eliminate duplicates Z: 20 22.332 2.169 0.711 0.527 0.895 0.579 CA 1.503 20 residues pruned to eliminate duplicates Z: 22 20.779 2.093 0.785 0.478 0.857 0.429 CA 1.448 22 residues pruned to eliminate duplicates Z: 43 31.878 2.096 0.684 0.563 0.905 0.619 CA 1.450 43 residues pruned to eliminate duplicates Z: 20 20.384 2.138 0.671 0.524 0.947 0.632 CA 1.349 20 residues pruned to eliminate duplicates Z: 56 32.014 2.099 0.555 0.489 0.891 0.527 CA 1.500 56 residues pruned to eliminate duplicates Z: 46 31.489 2.113 0.602 0.504 0.933 0.511 CA 1.479 46 residues pruned to eliminate duplicates Z: 82 38.047 2.119 0.512 0.485 0.889 0.568 CB 1.508 82 residues pruned to eliminate duplicates Z: 38 26.747 2.087 0.660 0.436 0.919 0.622 CA 1.476 38 residues pruned to eliminate duplicates Z: 35 29.650 2.085 0.723 0.542 0.912 0.647 CA 1.491 35 residues pruned to eliminate duplicates Z: 36 27.506 2.109 0.580 0.503 0.914 0.571 CB 1.523 36 residues pruned to eliminate duplicates Z: 35 27.685 2.135 0.685 0.508 0.824 0.647 CB 1.590 35 residues pruned to eliminate duplicates Z: 55 34.243 2.127 0.615 0.504 0.907 0.556 CA 1.488 55 residues pruned to eliminate duplicates Z: 23 26.006 2.101 0.721 0.595 0.864 0.409 CA 1.622 23 residues pruned to eliminate duplicates Z: 56 31.527 2.118 0.598 0.469 0.855 0.473 CA 1.518 56 residues pruned to eliminate duplicates Z: 38 23.380 2.047 0.436 0.448 0.946 0.514 CB 1.458 38 residues pruned to eliminate duplicates Z: 35 26.852 2.080 0.627 0.471 0.941 0.500 CA 1.489 35 residues pruned to eliminate duplicates Z: 34 29.776 2.142 0.740 0.526 0.879 0.576 CB 1.543 34 residues pruned to eliminate duplicates Z: 43 32.997 2.096 0.646 0.557 0.905 0.524 CB 1.543 43 residues pruned to eliminate duplicates Z: 56 34.723 2.107 0.642 0.506 0.927 0.473 CA 1.451 56 residues pruned to eliminate duplicates Z: 35 28.713 2.118 0.612 0.523 0.912 0.500 CB 1.546 35 residues pruned to eliminate duplicates Z: 18 23.323 2.137 0.821 0.526 0.882 0.471 CB 1.605 Z: 6 3.928 1.789 0.037 0.221 1.000 0.600 CA 1.313 7 residues pruned to eliminate duplicates Z: 6 3.888 1.548 0.607 0.367 1.000 0.600 CA 0.807 Z: 7 4.362 1.524 0.382 0.367 1.000 0.500 CB 0.975 Z: 7 5.829 1.516 1.167 0.255 0.833 0.667 CA 1.151 7 residues pruned to eliminate duplicates Z: 24 22.524 2.132 0.635 0.585 0.826 0.522 CB 1.503 24 residues pruned to eliminate duplicates Z: 25 15.862 2.045 0.434 0.492 0.833 0.417 CB 1.335 25 residues pruned to eliminate duplicates Z: 26 24.917 2.103 0.818 0.539 0.920 0.560 CB 1.362 29 residues pruned to eliminate duplicates Z: 15 20.247 2.201 0.534 0.783 0.929 0.714 CB 1.345 15 residues pruned to eliminate duplicates Z: 29 18.310 2.013 0.753 0.467 0.821 0.357 CB 1.234 29 residues pruned to eliminate duplicates Z: 42 25.227 2.079 0.663 0.518 0.854 0.561 CB 1.311 42 residues pruned to eliminate duplicates Z: 19 19.194 2.130 0.984 0.601 0.778 0.389 CB 1.249 19 residues pruned to eliminate duplicates Z: 31 22.718 2.061 0.823 0.520 0.867 0.500 CB 1.248 31 residues pruned to eliminate duplicates Z: 38 33.030 2.150 0.891 0.543 0.865 0.595 CB 1.480 38 residues pruned to eliminate duplicates Z: 12 32.567 2.249 0.836 0.917 1.000 0.727 CB 1.679 12 residues pruned to eliminate duplicates Z: 24 26.219 2.141 0.916 0.583 0.826 0.565 CB 1.490 24 residues pruned to eliminate duplicates Z: 128 66.796 2.130 0.776 0.594 0.937 0.551 CB 1.529 128 residues pruned to eliminate duplicates Z: 25 23.645 2.130 0.827 0.506 0.875 0.417 CB 1.409 25 residues pruned to eliminate duplicates Z: 30 24.001 2.093 0.977 0.493 0.828 0.517 CB 1.311 30 residues pruned to eliminate duplicates Z: 26 23.795 2.079 0.796 0.569 0.920 0.480 CB 1.296 26 residues pruned to eliminate duplicates Z: 38 35.572 2.181 0.835 0.557 0.919 0.486 CB 1.506 38 residues pruned to eliminate duplicates Z: 40 31.822 2.162 0.748 0.535 0.897 0.590 CB 1.451 37 residues pruned to eliminate duplicates Z: 14 27.576 2.197 0.781 0.773 0.923 0.846 CA 1.664 14 residues pruned to eliminate duplicates Z: 69 49.088 2.184 0.740 0.564 0.926 0.529 CA 1.590 69 residues pruned to eliminate duplicates Z: 41 27.010 2.113 0.753 0.513 0.850 0.625 CB 1.338 41 residues pruned to eliminate duplicates Z: 42 29.797 2.130 0.658 0.533 0.902 0.488 CB 1.413 42 residues pruned to eliminate duplicates Z: 33 23.302 2.216 0.553 0.502 0.844 0.656 CB 1.417 33 residues pruned to eliminate duplicates Z: 34 28.205 2.187 0.735 0.514 0.848 0.485 CB 1.505 34 residues pruned to eliminate duplicates Z: 113 65.570 2.175 0.726 0.639 0.920 0.571 CA 1.574 113 residues pruned to eliminate duplicates Z: 33 27.944 2.123 0.820 0.567 0.906 0.594 CB 1.322 33 residues pruned to eliminate duplicates Z: 29 27.316 2.231 0.521 0.563 0.929 0.679 CB 1.542 29 residues pruned to eliminate duplicates Z: 43 32.633 2.113 0.862 0.544 0.952 0.595 CB 1.288 43 residues pruned to eliminate duplicates Z: 39 34.436 2.176 0.898 0.522 0.947 0.605 CB 1.397 39 residues pruned to eliminate duplicates Z: 41 31.637 2.164 0.869 0.524 0.850 0.550 CB 1.422 41 residues pruned to eliminate duplicates Z: 33 27.765 2.147 0.736 0.512 0.875 0.562 CB 1.487 33 residues pruned to eliminate duplicates Z: 33 30.502 2.092 0.785 0.552 0.938 0.656 CB 1.465 33 residues pruned to eliminate duplicates Z: 31 31.526 2.147 0.744 0.583 0.933 0.533 CB 1.521 31 residues pruned to eliminate duplicates Z: 114 63.041 2.147 0.776 0.580 0.920 0.575 CB 1.565 114 residues pruned to eliminate duplicates Z: 69 49.793 2.179 0.779 0.554 0.926 0.574 CB 1.595 69 residues pruned to eliminate duplicates Z: 79 55.135 2.161 0.972 0.548 0.923 0.641 CB 1.515 79 residues pruned to eliminate duplicates Z: 69 53.837 2.175 0.809 0.557 0.971 0.603 CB 1.617 69 residues pruned to eliminate duplicates Z: 56 41.287 2.148 0.832 0.539 0.909 0.691 CB 1.498 57 residues pruned to eliminate duplicates Z: 6 2.696 1.253 0.298 0.355 1.000 0.600 CA 0.866 6 residues pruned to eliminate duplicates Z: 93 55.560 2.102 0.822 0.594 0.957 0.804 CA 1.445 93 residues pruned to eliminate duplicates Z: 130 65.642 2.124 0.789 0.593 0.915 0.636 CB 1.522 130 residues pruned to eliminate duplicates Z: 125 63.331 2.154 0.721 0.582 0.935 0.669 CB 1.516 125 residues pruned to eliminate duplicates Z: 81 50.657 2.142 0.826 0.542 0.913 0.650 CB 1.523 81 residues pruned to eliminate duplicates Z: 79 49.516 2.141 0.754 0.520 0.936 0.628 CB 1.563 79 residues pruned to eliminate duplicates Z: 70 49.450 2.179 0.761 0.549 0.942 0.652 CB 1.569 70 residues pruned to eliminate duplicates Z: 114 67.327 2.178 0.697 0.626 0.965 0.708 CA 1.579 114 residues pruned to eliminate duplicates Z: 127 71.782 2.145 0.827 0.608 0.960 0.675 CB 1.533 127 residues pruned to eliminate duplicates Z: 80 47.573 2.129 0.709 0.525 0.911 0.658 CA 1.575 80 residues pruned to eliminate duplicates Z: 104 58.279 2.075 0.816 0.610 0.932 0.699 CA 1.472 104 residues pruned to eliminate duplicates Z: 59 33.724 2.060 0.776 0.530 0.879 0.638 CB 1.336 59 residues pruned to eliminate duplicates Z: 130 65.907 2.115 0.815 0.606 0.915 0.690 CB 1.494 130 residues pruned to eliminate duplicates Z: 79 50.376 2.146 0.787 0.533 0.923 0.628 CB 1.560 79 residues pruned to eliminate duplicates Z: 90 51.572 2.117 0.784 0.554 0.933 0.663 CB 1.473 90 residues pruned to eliminate duplicates Z: 68 51.019 2.187 0.789 0.544 0.940 0.657 CA 1.623 68 residues pruned to eliminate duplicates Z: 79 50.532 2.131 0.761 0.542 0.936 0.667 CB 1.563 79 residues pruned to eliminate duplicates Z: 104 62.628 2.121 0.798 0.623 0.951 0.786 CB 1.514 104 residues pruned to eliminate duplicates Z: 77 57.245 2.169 0.952 0.559 0.947 0.658 CB 1.546 77 residues pruned to eliminate duplicates Z: 69 48.737 2.164 0.755 0.575 0.912 0.618 CB 1.587 69 residues pruned to eliminate duplicates Z: 126 70.680 2.153 0.848 0.611 0.944 0.704 CB 1.515 126 residues pruned to eliminate duplicates Z: 121 69.602 2.175 0.821 0.618 0.925 0.667 CB 1.551 121 residues pruned to eliminate duplicates Z: 125 69.058 2.149 0.828 0.597 0.935 0.661 CB 1.538 124 residues pruned to eliminate duplicates Z: 18 16.972 1.878 0.805 0.626 0.941 0.706 CA 1.147 18 residues pruned to eliminate duplicates Z: 56 42.587 2.175 0.692 0.514 0.964 0.745 CB 1.596 56 residues pruned to eliminate duplicates Z: 123 68.540 2.168 0.748 0.612 0.943 0.639 CB 1.563 123 residues pruned to eliminate duplicates Z: 100 56.570 2.106 0.783 0.564 0.939 0.596 CA 1.514 100 residues pruned to eliminate duplicates Z: 131 62.120 2.105 0.737 0.583 0.923 0.638 CB 1.491 131 residues pruned to eliminate duplicates Z: 121 73.078 2.182 0.840 0.630 0.942 0.683 CB 1.561 121 residues pruned to eliminate duplicates Z: 77 54.049 2.165 0.874 0.541 0.947 0.579 CB 1.550 77 residues pruned to eliminate duplicates Z: 65 44.723 2.068 0.816 0.615 0.953 0.719 CA 1.401 65 residues pruned to eliminate duplicates Z: 108 67.452 2.184 0.776 0.629 0.953 0.720 CA 1.561 108 residues pruned to eliminate duplicates Z: 124 69.064 2.155 0.836 0.606 0.943 0.675 CB 1.509 124 residues pruned to eliminate duplicates Z: 94 59.465 2.134 0.800 0.622 0.968 0.710 CA 1.479 94 residues pruned to eliminate duplicates Z: 124 73.228 2.160 0.850 0.619 0.959 0.724 CB 1.540 124 residues pruned to eliminate duplicates Z: 126 69.527 2.143 0.862 0.611 0.920 0.720 CB 1.525 126 residues pruned to eliminate duplicates Z: 50 40.280 2.108 0.701 0.688 0.959 0.735 CA 1.408 50 residues pruned to eliminate duplicates Z: 44 41.861 2.167 0.843 0.675 0.907 0.744 CA 1.499 44 residues pruned to eliminate duplicates Z: 120 65.770 2.125 0.779 0.624 0.941 0.647 CB 1.507 120 residues pruned to eliminate duplicates Z: 65 44.011 2.080 0.747 0.614 0.953 0.750 CA 1.427 73 residues pruned to eliminate duplicates Z: 19 18.834 1.993 0.468 0.825 0.944 0.722 CB 1.213 19 residues pruned to eliminate duplicates Z: 93 55.649 2.158 0.751 0.607 0.935 0.685 CB 1.484 93 residues pruned to eliminate duplicates Z: 124 72.928 2.158 0.825 0.614 0.967 0.675 CB 1.548 124 residues pruned to eliminate duplicates Z: 127 71.680 2.139 0.880 0.615 0.944 0.722 CB 1.507 127 residues pruned to eliminate duplicates Z: 113 73.194 2.192 0.866 0.637 0.955 0.759 CB 1.557 113 residues pruned to eliminate duplicates Z: 66 45.015 2.041 0.857 0.615 0.938 0.708 CA 1.408 66 residues pruned to eliminate duplicates Z: 60 45.896 2.118 0.782 0.642 0.949 0.729 CA 1.460 60 residues pruned to eliminate duplicates Z: 132 68.591 2.115 0.832 0.607 0.939 0.687 CB 1.487 132 residues pruned to eliminate duplicates Z: 21 16.036 1.989 0.470 0.674 0.800 0.700 CB 1.305 21 residues pruned to eliminate duplicates Z: 31 42.343 2.188 0.921 0.696 1.000 0.767 CA 1.538 31 residues pruned to eliminate duplicates Z: 126 70.177 2.156 0.819 0.601 0.944 0.688 CB 1.539 126 residues pruned to eliminate duplicates Z: 125 67.774 2.121 0.828 0.606 0.944 0.669 CB 1.503 125 residues pruned to eliminate duplicates Z: 46 41.041 2.147 0.812 0.711 0.911 0.756 CA 1.426 46 residues pruned to eliminate duplicates Z: 50 44.306 2.125 0.842 0.675 0.939 0.633 CA 1.467 50 residues pruned to eliminate duplicates Z: 73 56.363 2.135 0.936 0.651 0.944 0.708 CA 1.479 73 residues pruned to eliminate duplicates Z: 65 43.200 2.092 0.735 0.598 0.922 0.625 CA 1.469 65 residues pruned to eliminate duplicates Z: 53 41.818 2.062 0.859 0.670 0.904 0.750 CB 1.430 53 residues pruned to eliminate duplicates Z: 115 65.294 2.177 0.697 0.626 0.947 0.737 CB 1.551 115 residues pruned to eliminate duplicates Z: 130 65.096 2.124 0.811 0.603 0.922 0.721 CB 1.464 130 residues pruned to eliminate duplicates Z: 128 71.092 2.130 0.889 0.610 0.953 0.772 CB 1.482 128 residues pruned to eliminate duplicates Z: 52 41.861 2.128 0.857 0.593 0.941 0.706 CA 1.442 52 residues pruned to eliminate duplicates Z: 129 61.952 2.093 0.791 0.567 0.945 0.672 CB 1.449 129 residues pruned to eliminate duplicates Z: 113 69.495 2.174 0.795 0.630 0.973 0.723 CB 1.531 113 residues pruned to eliminate duplicates Z: 120 65.875 2.142 0.817 0.601 0.933 0.681 CB 1.512 120 residues pruned to eliminate duplicates Z: 124 68.287 2.169 0.791 0.611 0.927 0.659 CB 1.539 124 residues pruned to eliminate duplicates Z: 46 44.022 2.184 0.844 0.706 0.911 0.733 CA 1.484 46 residues pruned to eliminate duplicates Z: 47 37.123 2.021 0.865 0.640 0.891 0.652 CB 1.430 47 residues pruned to eliminate duplicates Z: 114 69.727 2.174 0.793 0.629 0.956 0.708 CA 1.559 114 residues pruned to eliminate duplicates Z: 56 54.593 2.189 0.907 0.675 0.982 0.800 CA 1.528 56 residues pruned to eliminate duplicates Z: 63 38.955 2.060 0.765 0.569 0.871 0.548 CA 1.461 70 residues pruned to eliminate duplicates Z: 11 15.765 2.008 1.025 0.867 0.800 0.600 CA 1.122 11 residues pruned to eliminate duplicates Z: 120 64.249 2.123 0.749 0.618 0.958 0.605 CB 1.481 120 residues pruned to eliminate duplicates Z: 19 22.771 2.027 0.839 0.659 0.889 0.722 CB 1.397 19 residues pruned to eliminate duplicates Z: 102 53.458 2.067 0.836 0.556 0.921 0.634 CB 1.442 102 residues pruned to eliminate duplicates Z: 46 44.547 2.180 0.869 0.708 0.911 0.822 CA 1.481 46 residues pruned to eliminate duplicates 233 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 11 D: 9 E: 198 CC for partial structure against native data = 36.88 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.483, Connect. = 0.738 for dens.mod. cycle 1 = 0.300, Contrast = 0.553, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.662, Connect. = 0.794 for dens.mod. cycle 3 = 0.300, Contrast = 0.670, Connect. = 0.795 for dens.mod. cycle 4 = 0.300, Contrast = 0.679, Connect. = 0.798 for dens.mod. cycle 5 = 0.300, Contrast = 0.683, Connect. = 0.799 for dens.mod. cycle 6 = 0.300, Contrast = 0.688, Connect. = 0.800 for dens.mod. cycle 7 = 0.300, Contrast = 0.690, Connect. = 0.801 for dens.mod. cycle 8 = 0.300, Contrast = 0.691, Connect. = 0.802 for dens.mod. cycle 9 = 0.300, Contrast = 0.691, Connect. = 0.803 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1851 peaks > 0.5 sigma used to seed fragment search Space for about 391 unique residues taking solvent into account 351 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 106 62.359 2.198 0.718 0.600 0.924 0.648 CB 1.586 B: 14 22.949 2.031 0.751 0.886 1.000 0.846 CA 1.291 C: 13 24.577 2.154 0.516 0.928 1.000 1.000 CA 1.521 13 residues pruned to eliminate duplicates D: 13 27.269 2.158 0.647 0.914 1.000 0.750 CA 1.566 13 residues pruned to eliminate duplicates E: 9 18.213 2.194 0.314 0.890 1.000 0.875 CA 1.607 9 residues pruned to eliminate duplicates F: 13 29.168 2.161 0.780 0.915 1.000 0.917 CA 1.548 13 residues pruned to eliminate duplicates G: 12 21.527 2.234 0.245 0.929 1.000 1.000 CB 1.632 12 residues pruned to eliminate duplicates H: 14 16.454 2.029 0.311 0.877 0.846 0.769 CA 1.472 14 residues pruned to eliminate duplicates I: 11 21.061 2.014 0.836 0.861 1.000 0.900 CA 1.324 11 residues pruned to eliminate duplicates J: 13 22.211 2.171 0.604 0.899 0.833 0.667 CA 1.579 13 residues pruned to eliminate duplicates K: 15 30.921 2.156 0.745 0.881 1.000 0.714 CA 1.590 15 residues pruned to eliminate duplicates L: 14 21.991 2.042 0.845 0.894 0.923 0.769 CA 1.259 14 residues pruned to eliminate duplicates M: 14 19.435 2.039 0.731 0.857 0.923 0.846 CA 1.219 14 residues pruned to eliminate duplicates N: 40 31.759 2.217 0.651 0.544 0.897 0.615 CB 1.483 28 residues pruned to eliminate duplicates O: 13 10.253 1.866 -0.031 0.900 1.000 1.000 CA 1.169 P: 15 21.364 2.135 0.440 0.810 0.929 0.643 CA 1.526 15 residues pruned to eliminate duplicates Q: 13 23.564 2.096 0.918 0.897 0.917 0.917 CA 1.322 14 residues pruned to eliminate duplicates R: 13 22.779 2.171 0.471 0.897 1.000 0.833 CA 1.473 13 residues pruned to eliminate duplicates S: 12 22.219 2.171 0.684 0.889 0.909 0.636 CA 1.451 7 residues pruned to eliminate duplicates T: 13 23.457 2.134 0.602 0.894 0.917 0.417 CA 1.550 13 residues pruned to eliminate duplicates U: 11 24.557 2.204 0.722 0.922 1.000 0.900 CA 1.439 11 residues pruned to eliminate duplicates V: 16 29.701 2.131 0.863 0.837 1.000 0.733 CA 1.445 16 residues pruned to eliminate duplicates W: 123 55.940 2.137 0.648 0.554 0.902 0.664 CB 1.513 123 residues pruned to eliminate duplicates X: 41 34.006 2.101 0.745 0.564 0.950 0.500 CA 1.451 13 residues pruned to eliminate duplicates Y: 12 21.912 2.095 0.437 0.924 1.000 1.000 CA 1.541 12 residues pruned to eliminate duplicates Z: 15 16.796 1.971 0.447 0.857 0.929 0.714 CA 1.249 15 residues pruned to eliminate duplicates Z: 181 75.537 2.122 0.761 0.558 0.928 0.572 CB 1.534 161 residues pruned to eliminate duplicates Z: 12 24.200 2.116 0.746 0.919 1.000 0.818 CA 1.392 12 residues pruned to eliminate duplicates Z: 99 60.394 2.171 0.775 0.629 0.908 0.684 CA 1.543 99 residues pruned to eliminate duplicates Z: 9 22.125 2.134 0.902 0.797 1.000 0.750 CA 1.485 9 residues pruned to eliminate duplicates Z: 11 22.896 2.064 1.175 0.799 0.800 0.500 CA 1.552 11 residues pruned to eliminate duplicates Z: 91 54.823 2.124 0.765 0.610 0.911 0.589 CA 1.524 91 residues pruned to eliminate duplicates Z: 99 55.576 2.129 0.810 0.579 0.898 0.643 CB 1.503 99 residues pruned to eliminate duplicates Z: 9 20.633 2.185 0.648 0.881 0.875 0.625 CB 1.676 9 residues pruned to eliminate duplicates Z: 12 29.485 2.238 0.951 0.890 0.909 0.545 CB 1.611 12 residues pruned to eliminate duplicates Z: 12 26.396 2.246 0.529 0.903 1.000 0.818 CB 1.651 12 residues pruned to eliminate duplicates Z: 16 28.880 2.105 0.854 0.811 1.000 0.867 CA 1.458 16 residues pruned to eliminate duplicates Z: 14 18.077 1.828 0.575 0.920 0.923 0.615 CB 1.329 14 residues pruned to eliminate duplicates Z: 42 33.823 2.170 0.707 0.537 0.951 0.610 CB 1.445 42 residues pruned to eliminate duplicates Z: 16 26.928 2.085 0.750 0.842 1.000 0.733 CA 1.420 16 residues pruned to eliminate duplicates Z: 14 19.194 2.007 0.717 0.908 0.923 0.769 CA 1.189 14 residues pruned to eliminate duplicates Z: 24 18.854 1.957 0.847 0.527 0.870 0.609 CB 1.218 24 residues pruned to eliminate duplicates Z: 125 70.703 2.182 0.838 0.604 0.911 0.589 CB 1.574 125 residues pruned to eliminate duplicates Z: 14 29.360 2.237 0.925 0.800 0.923 0.385 CB 1.577 14 residues pruned to eliminate duplicates Z: 15 9.901 1.844 0.523 0.320 0.786 0.571 CB 1.464 15 residues pruned to eliminate duplicates Z: 9 12.373 2.081 0.258 0.876 0.875 0.750 CA 1.388 9 residues pruned to eliminate duplicates Z: 17 21.210 2.078 0.510 0.833 1.000 0.812 CA 1.268 17 residues pruned to eliminate duplicates Z: 11 21.120 2.007 0.876 0.773 1.000 0.600 CA 1.393 11 residues pruned to eliminate duplicates Z: 28 24.965 2.050 0.611 0.566 0.926 0.481 CB 1.475 28 residues pruned to eliminate duplicates Z: 16 10.361 1.745 0.518 0.533 0.867 0.733 CB 1.129 Z: 9 14.149 2.033 0.713 0.781 0.875 0.750 CA 1.281 9 residues pruned to eliminate duplicates Z: 9 29.961 2.269 1.222 0.894 0.875 0.750 CA 1.722 9 residues pruned to eliminate duplicates Z: 114 70.142 2.207 0.778 0.625 0.938 0.619 CA 1.594 112 residues pruned to eliminate duplicates Z: 103 59.568 2.156 0.779 0.623 0.922 0.667 CB 1.485 103 residues pruned to eliminate duplicates Z: 126 72.302 2.176 0.801 0.614 0.952 0.696 CB 1.557 126 residues pruned to eliminate duplicates Z: 16 29.947 2.104 0.951 0.866 1.000 0.733 CA 1.379 16 residues pruned to eliminate duplicates Z: 18 19.562 2.072 0.366 0.842 1.000 0.882 CA 1.250 18 residues pruned to eliminate duplicates Z: 60 28.957 2.032 0.679 0.381 0.864 0.525 CA 1.451 60 residues pruned to eliminate duplicates Z: 22 29.738 2.193 0.771 0.645 0.952 0.667 CB 1.532 22 residues pruned to eliminate duplicates Z: 55 31.389 2.045 0.615 0.527 0.907 0.537 CB 1.388 55 residues pruned to eliminate duplicates Z: 13 21.647 2.124 0.857 0.853 0.750 0.333 CB 1.562 13 residues pruned to eliminate duplicates Z: 45 27.209 2.038 0.749 0.395 0.864 0.523 CB 1.489 45 residues pruned to eliminate duplicates Z: 14 21.552 2.018 0.855 0.926 0.923 0.846 CA 1.213 14 residues pruned to eliminate duplicates Z: 10 5.480 1.791 0.248 0.361 0.889 0.444 CB 1.068 Z: 11 22.806 2.080 0.763 0.833 1.000 0.500 CB 1.476 11 residues pruned to eliminate duplicates Z: 14 20.649 1.992 0.954 0.887 0.846 0.692 CA 1.253 14 residues pruned to eliminate duplicates Z: 9 6.531 1.823 0.278 0.796 0.875 0.875 CA 0.874 9 residues pruned to eliminate duplicates Z: 18 22.244 2.012 0.553 0.833 1.000 0.765 CA 1.295 18 residues pruned to eliminate duplicates Z: 12 11.947 1.927 0.582 0.462 0.818 0.636 CB 1.501 Z: 11 28.413 2.110 1.078 0.829 1.000 0.600 CA 1.542 11 residues pruned to eliminate duplicates Z: 10 14.342 2.052 0.642 0.741 0.778 0.667 CB 1.469 10 residues pruned to eliminate duplicates Z: 126 69.462 2.175 0.779 0.594 0.944 0.656 CB 1.554 126 residues pruned to eliminate duplicates Z: 71 37.734 2.098 0.701 0.484 0.857 0.486 CB 1.499 71 residues pruned to eliminate duplicates Z: 36 29.995 1.975 0.729 0.566 0.971 0.600 CB 1.434 36 residues pruned to eliminate duplicates Z: 15 29.228 2.181 0.773 0.834 1.000 0.714 CA 1.514 15 residues pruned to eliminate duplicates Z: 6 3.743 1.611 0.014 0.472 0.800 0.400 CB 1.319 Z: 20 20.417 1.998 0.436 0.835 0.947 0.842 CB 1.291 20 residues pruned to eliminate duplicates Z: 10 17.433 1.905 1.017 0.840 0.889 0.778 CA 1.270 10 residues pruned to eliminate duplicates Z: 47 34.226 2.156 0.676 0.478 0.913 0.630 CB 1.565 47 residues pruned to eliminate duplicates Z: 16 28.408 2.122 0.795 0.824 1.000 0.600 CA 1.455 16 residues pruned to eliminate duplicates Z: 17 20.965 2.127 0.376 0.812 1.000 0.562 CB 1.365 17 residues pruned to eliminate duplicates Z: 69 52.093 2.122 0.862 0.621 0.956 0.647 CA 1.492 69 residues pruned to eliminate duplicates Z: 73 51.652 2.168 0.826 0.579 0.944 0.694 CB 1.509 73 residues pruned to eliminate duplicates Z: 21 16.385 1.943 0.565 0.445 0.950 0.550 CB 1.342 13 residues pruned to eliminate duplicates Z: 14 27.018 1.989 0.876 0.905 1.000 0.692 CA 1.429 14 residues pruned to eliminate duplicates Z: 125 71.823 2.182 0.797 0.609 0.952 0.573 CB 1.558 126 residues pruned to eliminate duplicates Z: 13 15.891 1.992 0.358 0.911 0.917 0.667 CA 1.311 13 residues pruned to eliminate duplicates Z: 11 28.250 2.060 1.146 0.864 1.000 0.600 CA 1.481 11 residues pruned to eliminate duplicates Z: 84 56.825 2.167 0.821 0.611 0.892 0.663 CA 1.596 84 residues pruned to eliminate duplicates Z: 10 20.456 1.974 1.034 0.913 0.889 0.444 CB 1.352 10 residues pruned to eliminate duplicates Z: 29 23.475 2.091 0.667 0.390 0.929 0.643 CB 1.540 29 residues pruned to eliminate duplicates Z: 15 19.788 2.123 0.501 0.848 0.929 0.643 CB 1.326 15 residues pruned to eliminate duplicates Z: 19 20.560 2.034 0.470 0.820 0.944 0.722 CA 1.300 19 residues pruned to eliminate duplicates Z: 10 28.407 2.222 1.098 0.884 0.889 0.556 CA 1.651 10 residues pruned to eliminate duplicates Z: 14 17.114 1.978 0.730 0.907 0.923 0.846 CA 1.068 14 residues pruned to eliminate duplicates Z: 27 16.205 1.926 0.738 0.428 0.769 0.538 CB 1.330 39 residues pruned to eliminate duplicates Z: 7 7.291 1.744 0.724 0.708 0.833 0.833 CB 0.983 Z: 11 34.459 2.307 0.982 0.889 1.000 0.300 CB 1.716 11 residues pruned to eliminate duplicates Z: 58 32.502 2.013 0.716 0.482 0.895 0.439 CA 1.419 82 residues pruned to eliminate duplicates Z: 12 15.154 2.046 0.303 0.859 0.909 0.818 CA 1.388 12 residues pruned to eliminate duplicates Z: 9 8.831 2.180 0.435 0.395 0.875 0.625 CB 1.275 9 residues pruned to eliminate duplicates Z: 49 33.879 2.104 0.752 0.459 0.875 0.667 CB 1.580 49 residues pruned to eliminate duplicates Z: 10 11.883 2.005 0.544 0.476 0.889 0.444 CB 1.475 10 residues pruned to eliminate duplicates Z: 17 24.950 1.916 1.075 0.811 0.812 0.375 CA 1.472 17 residues pruned to eliminate duplicates Z: 7 6.857 1.774 0.770 0.673 1.000 0.833 CB 0.761 7 residues pruned to eliminate duplicates Z: 59 29.800 1.967 0.692 0.477 0.879 0.483 CB 1.369 59 residues pruned to eliminate duplicates Z: 13 33.827 2.297 1.161 0.825 1.000 0.583 CB 1.485 13 residues pruned to eliminate duplicates Z: 7 2.246 1.500 0.612 0.276 0.667 0.500 CB 0.733 Z: 12 30.077 2.183 0.942 0.927 1.000 0.636 CA 1.499 13 residues pruned to eliminate duplicates Z: 20 9.874 1.747 0.294 0.391 0.947 0.526 CB 1.187 Z: 18 14.727 2.006 0.458 0.824 0.824 0.706 CA 1.120 18 residues pruned to eliminate duplicates Z: 46 37.295 2.169 0.725 0.463 0.978 0.600 CA 1.578 46 residues pruned to eliminate duplicates Z: 14 17.617 1.948 0.769 0.842 0.923 0.769 CA 1.144 14 residues pruned to eliminate duplicates Z: 114 65.086 2.162 0.776 0.585 0.938 0.717 CB 1.567 114 residues pruned to eliminate duplicates Z: 27 23.164 2.137 0.569 0.552 0.923 0.654 CB 1.395 27 residues pruned to eliminate duplicates Z: 14 17.469 1.992 0.474 0.889 0.923 0.615 CA 1.287 14 residues pruned to eliminate duplicates Z: 15 15.354 2.008 0.504 0.748 0.929 0.786 CA 1.172 15 residues pruned to eliminate duplicates Z: 13 26.094 2.105 1.001 0.908 0.917 0.667 CA 1.386 13 residues pruned to eliminate duplicates Z: 7 5.046 1.789 -0.013 0.670 1.000 1.000 CB 0.998 Z: 13 23.020 2.118 0.731 0.901 0.917 0.750 CA 1.411 13 residues pruned to eliminate duplicates Z: 12 18.912 1.806 1.017 0.871 0.909 0.455 CB 1.257 12 residues pruned to eliminate duplicates Z: 126 69.985 2.172 0.821 0.612 0.920 0.648 CB 1.547 125 residues pruned to eliminate duplicates Z: 12 17.725 1.951 0.434 0.865 1.000 0.909 CA 1.400 12 residues pruned to eliminate duplicates Z: 17 17.067 2.092 0.240 0.826 1.000 0.812 CA 1.240 17 residues pruned to eliminate duplicates Z: 13 23.834 2.048 0.630 0.927 1.000 0.750 CA 1.444 13 residues pruned to eliminate duplicates Z: 21 12.828 1.936 0.425 0.478 0.800 0.350 CB 1.329 21 residues pruned to eliminate duplicates Z: 7 6.389 1.574 0.944 0.507 0.833 0.500 N 1.017 Z: 20 28.337 2.054 0.751 0.707 0.895 0.421 CA 1.674 20 residues pruned to eliminate duplicates Z: 45 35.986 2.151 0.805 0.536 0.886 0.682 CB 1.521 45 residues pruned to eliminate duplicates Z: 53 29.434 2.062 0.716 0.474 0.827 0.385 CB 1.432 53 residues pruned to eliminate duplicates Z: 125 68.383 2.162 0.795 0.585 0.935 0.637 CA 1.560 125 residues pruned to eliminate duplicates Z: 15 15.191 1.859 0.442 0.844 0.929 0.857 CA 1.213 15 residues pruned to eliminate duplicates Z: 21 22.678 1.996 0.756 0.543 0.950 0.700 CB 1.461 21 residues pruned to eliminate duplicates Z: 18 21.627 2.181 0.733 0.414 0.941 0.529 CA 1.613 18 residues pruned to eliminate duplicates Z: 11 4.415 1.601 0.168 0.468 0.700 0.200 CB 1.101 Z: 15 10.295 1.886 0.566 0.346 0.857 0.429 CB 1.285 Z: 8 4.822 1.704 -0.116 0.526 1.000 0.857 CB 1.180 3 residues pruned to eliminate duplicates Z: 6 2.364 1.675 0.015 0.476 1.000 0.600 CB 0.637 Z: 28 26.759 2.064 0.706 0.524 0.889 0.704 CB 1.607 28 residues pruned to eliminate duplicates Z: 17 17.429 1.825 0.888 0.575 0.875 0.750 CB 1.344 6 residues pruned to eliminate duplicates Z: 10 5.286 1.758 0.514 0.368 0.889 0.667 CB 0.858 10 residues pruned to eliminate duplicates Z: 12 26.640 1.964 1.109 0.909 1.000 0.727 CA 1.376 12 residues pruned to eliminate duplicates Z: 35 29.850 2.180 0.670 0.558 0.882 0.706 CB 1.506 35 residues pruned to eliminate duplicates Z: 73 47.815 2.139 0.695 0.583 0.903 0.569 CB 1.589 73 residues pruned to eliminate duplicates Z: 57 38.207 2.133 0.720 0.509 0.929 0.643 CB 1.486 57 residues pruned to eliminate duplicates Z: 10 4.663 1.588 0.427 0.278 0.889 0.333 CB 0.992 10 residues pruned to eliminate duplicates Z: 39 23.471 2.046 0.610 0.524 0.816 0.342 CA 1.384 39 residues pruned to eliminate duplicates Z: 7 2.866 1.769 -0.076 0.533 0.833 0.833 CB 0.831 Z: 72 37.708 2.079 0.718 0.461 0.873 0.535 CB 1.494 72 residues pruned to eliminate duplicates Z: 23 31.249 2.224 0.831 0.645 0.909 0.727 CB 1.571 23 residues pruned to eliminate duplicates Z: 8 8.844 1.834 0.291 0.636 1.000 0.571 CA 1.243 Z: 13 11.749 1.972 0.638 0.517 0.833 0.750 CB 1.239 13 residues pruned to eliminate duplicates Z: 39 29.547 2.182 0.699 0.514 0.895 0.553 CB 1.424 39 residues pruned to eliminate duplicates Z: 34 30.948 2.072 0.708 0.633 0.879 0.455 CA 1.529 34 residues pruned to eliminate duplicates Z: 6 3.383 1.622 -0.021 0.490 0.800 0.800 CB 1.202 Z: 17 24.083 1.943 0.768 0.810 0.938 0.750 CB 1.426 17 residues pruned to eliminate duplicates Z: 6 9.477 1.915 0.136 0.836 1.000 1.000 CB 1.458 12 residues pruned to eliminate duplicates Z: 20 15.291 1.907 0.393 0.816 0.842 0.684 CB 1.191 20 residues pruned to eliminate duplicates Z: 55 41.345 2.147 0.862 0.534 0.926 0.667 CB 1.470 55 residues pruned to eliminate duplicates Z: 20 16.630 1.961 0.491 0.798 0.895 0.684 CB 1.124 20 residues pruned to eliminate duplicates Z: 16 24.878 2.098 0.607 0.835 1.000 0.800 CA 1.427 16 residues pruned to eliminate duplicates Z: 13 14.884 1.945 0.227 0.851 0.917 0.833 CA 1.454 13 residues pruned to eliminate duplicates Z: 10 6.258 1.807 0.480 0.392 1.000 0.778 CB 0.874 16 residues pruned to eliminate duplicates Z: 9 14.044 1.809 0.717 0.801 1.000 0.875 CA 1.229 8 residues pruned to eliminate duplicates Z: 14 21.482 1.994 0.732 0.891 1.000 0.692 CA 1.241 14 residues pruned to eliminate duplicates Z: 17 12.703 1.877 0.648 0.537 0.938 0.688 CB 1.056 17 residues pruned to eliminate duplicates Z: 24 12.973 1.992 0.377 0.379 0.870 0.609 CB 1.290 34 residues pruned to eliminate duplicates Z: 6 2.899 1.640 0.358 0.680 0.800 0.200 CB 0.617 6 residues pruned to eliminate duplicates Z: 11 30.244 2.122 1.176 0.923 1.000 0.600 CA 1.456 12 residues pruned to eliminate duplicates Z: 14 22.676 2.075 0.645 0.899 1.000 0.615 CA 1.317 14 residues pruned to eliminate duplicates Z: 6 3.696 1.521 1.107 0.290 0.600 0.400 CB 1.088 6 residues pruned to eliminate duplicates Z: 28 22.010 2.039 0.733 0.475 0.852 0.630 CB 1.443 28 residues pruned to eliminate duplicates Z: 45 26.346 1.992 0.543 0.453 1.000 0.591 CB 1.356 45 residues pruned to eliminate duplicates Z: 7 6.512 1.477 0.459 0.707 1.000 0.500 CB 1.022 Z: 24 25.345 2.155 0.672 0.591 0.870 0.478 CA 1.547 24 residues pruned to eliminate duplicates Z: 115 71.939 2.192 0.801 0.625 0.947 0.605 CB 1.601 115 residues pruned to eliminate duplicates Z: 43 33.338 2.160 0.761 0.564 0.905 0.690 CB 1.405 43 residues pruned to eliminate duplicates Z: 6 3.414 1.768 0.040 0.443 0.800 0.400 O 1.101 Z: 48 33.741 2.131 0.739 0.529 0.894 0.723 CB 1.444 48 residues pruned to eliminate duplicates Z: 8 3.697 1.692 0.117 0.318 0.714 0.429 CB 1.265 8 residues pruned to eliminate duplicates Z: 13 23.306 2.098 0.675 0.896 1.000 0.500 CA 1.371 13 residues pruned to eliminate duplicates Z: 56 32.557 2.035 0.704 0.503 0.891 0.564 CB 1.417 56 residues pruned to eliminate duplicates Z: 28 26.311 2.060 0.737 0.556 0.852 0.630 CA 1.573 28 residues pruned to eliminate duplicates Z: 86 54.320 2.152 0.678 0.620 0.953 0.588 CA 1.528 86 residues pruned to eliminate duplicates Z: 50 29.281 2.028 0.738 0.470 0.857 0.633 CB 1.428 50 residues pruned to eliminate duplicates Z: 7 4.697 1.405 0.627 0.521 0.833 0.667 CA 0.986 Z: 9 8.875 1.773 0.578 0.727 0.875 0.500 CB 1.044 9 residues pruned to eliminate duplicates Z: 27 24.722 2.144 0.744 0.433 0.885 0.577 CB 1.571 27 residues pruned to eliminate duplicates Z: 21 15.079 1.960 0.611 0.434 0.800 0.500 CB 1.430 21 residues pruned to eliminate duplicates Z: 20 17.146 1.981 0.315 0.799 0.947 0.579 CB 1.227 20 residues pruned to eliminate duplicates Z: 19 16.334 2.024 0.350 0.827 0.889 0.556 CB 1.195 19 residues pruned to eliminate duplicates Z: 14 19.178 2.086 0.826 0.481 0.923 0.615 CB 1.542 14 residues pruned to eliminate duplicates Z: 13 19.037 2.096 0.709 0.867 0.833 0.833 CA 1.347 13 residues pruned to eliminate duplicates Z: 83 53.315 2.121 0.792 0.552 0.963 0.732 CB 1.528 83 residues pruned to eliminate duplicates Z: 10 7.088 1.767 0.495 0.477 0.667 0.556 CA 1.374 10 residues pruned to eliminate duplicates Z: 16 8.702 1.801 0.428 0.381 0.733 0.467 CB 1.353 6 residues pruned to eliminate duplicates Z: 13 2.717 1.538 -0.045 0.269 0.833 0.417 CB 0.833 13 residues pruned to eliminate duplicates Z: 19 9.487 1.734 0.511 0.446 0.778 0.444 CB 1.161 19 residues pruned to eliminate duplicates Z: 9 7.150 1.769 0.611 0.660 0.750 0.375 CA 1.019 9 residues pruned to eliminate duplicates Z: 14 31.055 2.013 1.036 0.902 1.000 0.769 CA 1.499 14 residues pruned to eliminate duplicates Z: 7 3.009 1.478 0.759 0.258 0.667 0.500 CA 0.935 Z: 9 13.602 1.864 0.563 0.679 1.000 0.875 CB 1.401 9 residues pruned to eliminate duplicates Z: 20 19.636 1.970 0.587 0.820 0.947 0.632 CB 1.152 20 residues pruned to eliminate duplicates Z: 13 14.538 1.975 0.713 0.776 0.917 0.583 CB 1.061 13 residues pruned to eliminate duplicates Z: 45 28.677 1.983 0.637 0.557 0.886 0.545 CA 1.421 45 residues pruned to eliminate duplicates Z: 52 44.501 2.163 0.725 0.684 0.961 0.706 CA 1.468 52 residues pruned to eliminate duplicates Z: 23 20.491 1.997 0.811 0.508 0.909 0.455 CB 1.318 23 residues pruned to eliminate duplicates Z: 16 31.256 2.063 1.088 0.831 0.933 0.467 CA 1.508 16 residues pruned to eliminate duplicates Z: 19 13.495 1.786 0.805 0.366 0.889 0.556 CB 1.282 25 residues pruned to eliminate duplicates Z: 20 13.677 1.847 0.564 0.435 0.789 0.684 CB 1.472 20 residues pruned to eliminate duplicates Z: 13 17.117 2.029 0.794 0.846 0.667 0.417 CB 1.512 13 residues pruned to eliminate duplicates Z: 6 2.043 1.598 0.224 0.301 0.800 0.600 CB 0.729 Z: 13 6.777 1.539 0.672 0.537 0.917 0.667 CB 0.800 13 residues pruned to eliminate duplicates Z: 55 27.626 2.021 0.629 0.486 0.870 0.593 CB 1.330 75 residues pruned to eliminate duplicates Z: 13 19.211 1.864 0.999 0.609 1.000 0.667 CB 1.342 13 residues pruned to eliminate duplicates Z: 6 3.247 1.419 0.289 0.457 0.800 0.600 CB 1.037 Z: 101 62.467 2.161 0.791 0.586 0.970 0.710 CB 1.532 101 residues pruned to eliminate duplicates Z: 6 3.612 1.353 0.620 0.416 0.800 0.400 C 1.006 Z: 7 2.328 1.640 0.242 0.250 0.500 0.500 CA 1.244 6 1.695 1.575 0.240 0.366 0.800 0.600 CB 0.560 ? Z: 8 10.549 2.199 -0.096 0.915 1.000 1.000 CA 1.418 8 residues pruned to eliminate duplicates Z: 7 17.586 2.071 0.608 0.852 1.000 0.667 CA 1.595 7 residues pruned to eliminate duplicates Z: 39 33.311 2.033 0.789 0.632 0.921 0.526 CA 1.425 39 residues pruned to eliminate duplicates Z: 6 4.013 1.501 0.286 0.515 1.000 0.600 CB 0.916 Z: 9 7.213 1.581 0.142 0.760 1.000 0.875 O 1.121 9 residues pruned to eliminate duplicates Z: 16 9.348 1.722 0.410 0.419 1.000 0.600 CB 1.081 16 residues pruned to eliminate duplicates Z: 37 25.744 1.954 0.599 0.589 0.889 0.528 CB 1.419 37 residues pruned to eliminate duplicates Z: 8 8.622 1.899 0.494 0.510 1.000 0.429 CA 1.137 8 residues pruned to eliminate duplicates Z: 6 2.261 1.690 0.260 0.419 1.000 0.800 CB 0.517 Z: 7 7.461 1.735 0.438 0.760 1.000 1.000 CA 0.969 7 residues pruned to eliminate duplicates Z: 26 13.792 1.761 0.714 0.391 0.880 0.480 CB 1.166 Z: 18 13.990 1.975 0.460 0.463 0.882 0.588 CB 1.384 18 residues pruned to eliminate duplicates Z: 7 2.540 1.120 0.270 0.476 0.833 0.500 CB 0.896 Z: 12 21.490 1.997 0.957 0.700 0.909 0.455 CA 1.520 12 residues pruned to eliminate duplicates Z: 53 38.131 2.178 0.691 0.525 0.923 0.615 CB 1.517 53 residues pruned to eliminate duplicates Z: 12 4.939 1.552 0.785 0.231 0.727 0.273 CB 1.011 12 residues pruned to eliminate duplicates Z: 14 16.589 2.221 0.488 0.438 0.923 0.538 CB 1.609 14 residues pruned to eliminate duplicates Z: 12 24.484 2.121 0.916 0.885 0.909 0.818 CA 1.442 12 residues pruned to eliminate duplicates Z: 10 14.937 1.860 0.969 0.708 0.889 0.556 CA 1.266 10 residues pruned to eliminate duplicates Z: 18 13.646 1.959 0.279 0.449 0.941 0.353 CA 1.478 18 residues pruned to eliminate duplicates Z: 30 26.565 2.159 0.764 0.358 0.966 0.517 CB 1.564 30 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.485 1.441 0.572 0.239 0.833 0.667 CB 1.019 7 residues pruned to eliminate duplicates Z: 7 5.086 1.720 0.125 0.473 0.833 0.667 CB 1.322 7 residues pruned to eliminate duplicates Z: 8 6.051 1.689 0.414 0.480 0.857 0.714 CB 1.141 7 residues pruned to eliminate duplicates Z: 11 4.021 1.640 0.529 0.434 0.600 0.600 CB 0.905 11 residues pruned to eliminate duplicates Z: 9 5.872 1.443 0.779 0.322 0.875 0.625 CB 1.124 8 residues pruned to eliminate duplicates Z: 55 35.728 2.028 0.796 0.492 0.926 0.463 CB 1.453 81 residues pruned to eliminate duplicates Z: 36 31.100 2.054 0.754 0.583 0.971 0.371 CA 1.387 36 residues pruned to eliminate duplicates Z: 25 23.987 2.059 0.710 0.549 0.833 0.458 CA 1.590 25 residues pruned to eliminate duplicates Z: 47 32.069 2.072 0.706 0.524 0.891 0.457 CB 1.466 47 residues pruned to eliminate duplicates Z: 43 31.483 2.105 0.639 0.547 0.905 0.571 CA 1.486 43 residues pruned to eliminate duplicates Z: 80 39.569 2.096 0.674 0.500 0.848 0.481 CB 1.496 80 residues pruned to eliminate duplicates Z: 34 30.207 2.056 0.716 0.535 0.939 0.606 CA 1.534 34 residues pruned to eliminate duplicates Z: 42 32.722 2.105 0.670 0.560 0.951 0.512 CA 1.441 42 residues pruned to eliminate duplicates Z: 43 31.686 2.078 0.720 0.555 0.929 0.500 CA 1.397 43 residues pruned to eliminate duplicates Z: 9 3.229 1.732 -0.047 0.394 0.750 0.750 CB 1.032 Z: 6 3.258 1.762 0.210 0.182 0.800 0.000 C 1.251 Z: 6 4.181 1.707 0.685 0.200 0.800 0.200 CA 1.161 6 residues pruned to eliminate duplicates Z: 26 31.061 2.204 0.845 0.617 0.920 0.600 CB 1.486 26 residues pruned to eliminate duplicates Z: 28 28.660 2.142 0.924 0.613 0.889 0.519 CB 1.354 28 residues pruned to eliminate duplicates Z: 26 27.536 2.201 0.780 0.622 0.880 0.640 CB 1.424 26 residues pruned to eliminate duplicates Z: 41 27.285 2.134 0.624 0.487 0.875 0.500 CB 1.441 41 residues pruned to eliminate duplicates Z: 42 32.757 2.174 0.704 0.528 0.902 0.659 CB 1.489 42 residues pruned to eliminate duplicates Z: 26 28.635 2.213 0.875 0.603 0.880 0.680 CB 1.422 26 residues pruned to eliminate duplicates Z: 42 34.645 2.210 0.797 0.536 0.878 0.585 CB 1.497 42 residues pruned to eliminate duplicates Z: 43 25.568 2.127 0.514 0.471 0.857 0.524 CB 1.473 43 residues pruned to eliminate duplicates Z: 25 28.601 2.118 0.952 0.536 0.875 0.458 CB 1.557 25 residues pruned to eliminate duplicates Z: 40 29.494 2.216 0.556 0.491 0.923 0.590 CB 1.496 40 residues pruned to eliminate duplicates Z: 13 28.509 2.338 0.929 0.773 0.833 0.583 CB 1.720 13 residues pruned to eliminate duplicates Z: 30 26.696 2.212 0.601 0.529 0.897 0.621 CB 1.517 30 residues pruned to eliminate duplicates Z: 36 20.530 1.949 0.795 0.456 0.800 0.343 CB 1.297 36 residues pruned to eliminate duplicates Z: 41 31.872 2.158 0.804 0.536 0.850 0.550 CB 1.470 41 residues pruned to eliminate duplicates Z: 26 30.885 2.158 0.906 0.636 0.920 0.680 CB 1.437 26 residues pruned to eliminate duplicates Z: 28 28.516 2.131 0.827 0.593 0.926 0.481 CB 1.392 28 residues pruned to eliminate duplicates Z: 24 31.965 2.203 1.032 0.568 0.870 0.565 CB 1.603 24 residues pruned to eliminate duplicates Z: 43 29.292 2.161 0.764 0.442 0.857 0.500 CB 1.468 43 residues pruned to eliminate duplicates Z: 29 30.847 2.256 0.623 0.565 0.929 0.643 CB 1.610 29 residues pruned to eliminate duplicates Z: 44 24.864 2.121 0.616 0.458 0.814 0.628 CB 1.419 44 residues pruned to eliminate duplicates Z: 84 52.949 2.179 0.694 0.605 0.916 0.542 CA 1.557 84 residues pruned to eliminate duplicates Z: 125 72.833 2.204 0.844 0.605 0.919 0.573 CB 1.585 125 residues pruned to eliminate duplicates Z: 30 28.689 2.292 0.658 0.552 0.862 0.586 CB 1.546 30 residues pruned to eliminate duplicates Z: 126 67.828 2.174 0.774 0.604 0.928 0.576 CB 1.536 126 residues pruned to eliminate duplicates Z: 41 29.897 2.175 0.641 0.530 0.875 0.650 CB 1.468 41 residues pruned to eliminate duplicates Z: 29 28.822 2.270 0.610 0.564 0.893 0.536 CB 1.568 29 residues pruned to eliminate duplicates Z: 34 26.618 2.228 0.636 0.502 0.848 0.485 CB 1.496 34 residues pruned to eliminate duplicates Z: 41 34.096 2.198 0.712 0.521 0.925 0.650 CB 1.518 41 residues pruned to eliminate duplicates Z: 40 31.643 2.152 0.795 0.504 0.872 0.615 CB 1.498 40 residues pruned to eliminate duplicates Z: 29 29.667 2.274 0.543 0.546 0.929 0.679 CB 1.645 29 residues pruned to eliminate duplicates Z: 43 32.673 2.162 0.676 0.546 0.905 0.643 CB 1.470 43 residues pruned to eliminate duplicates Z: 40 30.848 2.219 0.665 0.532 0.897 0.718 CB 1.444 40 residues pruned to eliminate duplicates Z: 124 65.649 2.191 0.704 0.617 0.919 0.626 CB 1.545 124 residues pruned to eliminate duplicates Z: 82 55.939 2.165 0.775 0.544 0.975 0.630 CB 1.588 82 residues pruned to eliminate duplicates Z: 45 37.738 2.140 0.678 0.596 0.886 0.591 CA 1.630 45 residues pruned to eliminate duplicates Z: 126 70.647 2.185 0.814 0.596 0.920 0.648 CA 1.581 126 residues pruned to eliminate duplicates Z: 124 76.326 2.200 0.864 0.621 0.935 0.642 CA 1.602 124 residues pruned to eliminate duplicates Z: 61 42.675 2.134 0.796 0.513 0.933 0.650 CB 1.521 61 residues pruned to eliminate duplicates Z: 114 72.708 2.205 0.839 0.630 0.929 0.593 CA 1.606 114 residues pruned to eliminate duplicates Z: 126 72.430 2.196 0.755 0.610 0.952 0.584 CB 1.590 126 residues pruned to eliminate duplicates Z: 125 71.306 2.183 0.792 0.613 0.927 0.653 CA 1.585 125 residues pruned to eliminate duplicates Z: 127 67.808 2.180 0.741 0.592 0.937 0.619 CB 1.556 127 residues pruned to eliminate duplicates Z: 119 67.823 2.167 0.795 0.607 0.915 0.669 CB 1.584 119 residues pruned to eliminate duplicates Z: 112 66.447 2.185 0.715 0.615 0.946 0.658 CA 1.596 112 residues pruned to eliminate duplicates Z: 68 53.560 2.210 0.793 0.557 0.940 0.627 CB 1.662 68 residues pruned to eliminate duplicates Z: 99 66.779 2.196 0.804 0.630 0.949 0.653 CA 1.588 99 residues pruned to eliminate duplicates Z: 131 66.187 2.145 0.769 0.601 0.931 0.685 CB 1.493 131 residues pruned to eliminate duplicates Z: 128 66.674 2.181 0.752 0.595 0.906 0.583 CB 1.562 128 residues pruned to eliminate duplicates Z: 31 26.985 2.101 0.593 0.479 0.967 0.633 CA 1.554 31 residues pruned to eliminate duplicates Z: 97 57.287 2.159 0.748 0.586 0.948 0.656 CB 1.505 97 residues pruned to eliminate duplicates Z: 113 71.605 2.216 0.741 0.636 0.964 0.688 CA 1.602 113 residues pruned to eliminate duplicates Z: 78 60.213 2.188 0.876 0.641 0.961 0.688 CA 1.524 78 residues pruned to eliminate duplicates Z: 106 60.618 2.132 0.736 0.618 0.943 0.743 CA 1.516 106 residues pruned to eliminate duplicates Z: 69 48.168 2.180 0.707 0.578 0.912 0.691 CB 1.596 69 residues pruned to eliminate duplicates Z: 133 66.976 2.140 0.793 0.598 0.917 0.636 CB 1.509 133 residues pruned to eliminate duplicates Z: 70 55.609 2.208 0.814 0.576 0.957 0.681 CA 1.625 70 residues pruned to eliminate duplicates Z: 70 52.137 2.201 0.767 0.568 0.942 0.710 CB 1.605 70 residues pruned to eliminate duplicates Z: 80 56.696 2.171 0.866 0.543 0.962 0.646 CB 1.569 80 residues pruned to eliminate duplicates Z: 70 50.851 2.176 0.753 0.549 0.942 0.580 CB 1.624 70 residues pruned to eliminate duplicates Z: 114 70.435 2.194 0.762 0.638 0.965 0.708 CA 1.562 114 residues pruned to eliminate duplicates Z: 126 71.139 2.178 0.818 0.593 0.936 0.608 CB 1.570 126 residues pruned to eliminate duplicates Z: 98 59.755 2.142 0.759 0.578 0.959 0.608 CB 1.558 98 residues pruned to eliminate duplicates Z: 115 69.261 2.196 0.826 0.593 0.947 0.658 CB 1.561 115 residues pruned to eliminate duplicates Z: 68 52.342 2.187 0.800 0.623 0.925 0.612 CA 1.563 68 residues pruned to eliminate duplicates Z: 81 55.534 2.185 0.791 0.555 0.963 0.675 CB 1.563 81 residues pruned to eliminate duplicates Z: 117 70.583 2.175 0.889 0.594 0.931 0.569 CB 1.565 117 residues pruned to eliminate duplicates Z: 125 71.066 2.189 0.755 0.614 0.944 0.685 CA 1.581 125 residues pruned to eliminate duplicates Z: 80 54.638 2.175 0.792 0.530 0.962 0.582 CB 1.590 80 residues pruned to eliminate duplicates Z: 130 66.709 2.159 0.718 0.597 0.930 0.713 CB 1.551 130 residues pruned to eliminate duplicates Z: 126 75.339 2.195 0.838 0.609 0.952 0.656 CB 1.583 126 residues pruned to eliminate duplicates Z: 132 69.710 2.130 0.818 0.589 0.954 0.618 CB 1.513 132 residues pruned to eliminate duplicates Z: 125 75.500 2.194 0.836 0.611 0.952 0.645 CB 1.592 125 residues pruned to eliminate duplicates Z: 116 71.016 2.167 0.877 0.625 0.930 0.661 CB 1.555 116 residues pruned to eliminate duplicates Z: 99 68.311 2.187 0.867 0.639 0.969 0.745 CA 1.531 99 residues pruned to eliminate duplicates Z: 96 56.967 2.161 0.791 0.587 0.916 0.632 CB 1.517 96 residues pruned to eliminate duplicates Z: 127 70.105 2.184 0.759 0.605 0.952 0.675 CB 1.545 127 residues pruned to eliminate duplicates Z: 125 66.150 2.163 0.796 0.585 0.935 0.653 CB 1.507 125 residues pruned to eliminate duplicates Z: 114 71.456 2.198 0.812 0.621 0.947 0.646 CA 1.590 114 residues pruned to eliminate duplicates Z: 125 70.167 2.176 0.791 0.610 0.935 0.685 CB 1.557 125 residues pruned to eliminate duplicates Z: 127 71.369 2.186 0.809 0.605 0.929 0.675 CA 1.566 127 residues pruned to eliminate duplicates Z: 126 72.738 2.193 0.826 0.613 0.936 0.672 CB 1.560 126 residues pruned to eliminate duplicates Z: 128 72.003 2.164 0.822 0.595 0.961 0.693 CB 1.541 128 residues pruned to eliminate duplicates Z: 113 68.858 2.202 0.770 0.630 0.938 0.688 CB 1.575 113 residues pruned to eliminate duplicates Z: 121 67.160 2.147 0.754 0.615 0.950 0.717 CA 1.538 121 residues pruned to eliminate duplicates Z: 63 41.739 2.166 0.640 0.606 0.919 0.613 CB 1.468 63 residues pruned to eliminate duplicates Z: 125 69.427 2.181 0.739 0.609 0.952 0.726 CB 1.558 125 residues pruned to eliminate duplicates Z: 50 40.192 2.139 0.734 0.665 0.939 0.673 CA 1.415 50 residues pruned to eliminate duplicates Z: 91 60.060 2.179 0.793 0.604 0.978 0.711 CA 1.501 91 residues pruned to eliminate duplicates Z: 114 66.726 2.198 0.782 0.630 0.929 0.717 CA 1.526 114 residues pruned to eliminate duplicates Z: 116 66.931 2.184 0.765 0.594 0.939 0.696 CB 1.576 116 residues pruned to eliminate duplicates Z: 127 71.571 2.187 0.804 0.606 0.944 0.683 CA 1.547 127 residues pruned to eliminate duplicates Z: 128 67.817 2.162 0.756 0.611 0.929 0.646 CB 1.536 128 residues pruned to eliminate duplicates Z: 124 68.371 2.186 0.788 0.613 0.894 0.659 CB 1.585 124 residues pruned to eliminate duplicates Z: 126 69.815 2.187 0.801 0.608 0.928 0.656 CA 1.542 126 residues pruned to eliminate duplicates Z: 115 71.835 2.200 0.807 0.628 0.947 0.746 CA 1.583 115 residues pruned to eliminate duplicates Z: 126 69.940 2.174 0.802 0.603 0.928 0.704 CA 1.559 126 residues pruned to eliminate duplicates Z: 116 70.273 2.196 0.797 0.625 0.939 0.652 CA 1.572 116 residues pruned to eliminate duplicates Z: 113 72.342 2.206 0.864 0.623 0.938 0.705 CA 1.580 113 residues pruned to eliminate duplicates Z: 124 72.962 2.201 0.820 0.610 0.943 0.650 CB 1.569 124 residues pruned to eliminate duplicates Z: 78 57.322 2.185 0.805 0.646 0.948 0.727 CA 1.525 78 residues pruned to eliminate duplicates Z: 63 43.083 2.125 0.766 0.595 0.935 0.645 CA 1.423 63 residues pruned to eliminate duplicates Z: 21 26.954 2.236 0.597 0.583 0.950 0.750 CA 1.640 21 residues pruned to eliminate duplicates Z: 125 75.711 2.199 0.861 0.605 0.952 0.653 CB 1.579 125 residues pruned to eliminate duplicates Z: 125 69.625 2.190 0.778 0.612 0.919 0.694 CA 1.571 125 residues pruned to eliminate duplicates Z: 127 75.162 2.183 0.853 0.593 0.960 0.643 CA 1.577 127 residues pruned to eliminate duplicates Z: 126 74.208 2.190 0.838 0.607 0.944 0.656 CB 1.578 126 residues pruned to eliminate duplicates Z: 126 72.443 2.182 0.776 0.601 0.960 0.672 CA 1.581 126 residues pruned to eliminate duplicates Z: 127 72.240 2.179 0.811 0.606 0.952 0.659 CB 1.549 127 residues pruned to eliminate duplicates Z: 126 68.731 2.186 0.754 0.604 0.928 0.672 CB 1.565 126 residues pruned to eliminate duplicates Z: 16 18.782 2.091 0.654 0.683 0.867 0.733 CA 1.367 16 residues pruned to eliminate duplicates Z: 111 66.360 2.189 0.743 0.616 0.945 0.655 CA 1.572 111 residues pruned to eliminate duplicates Z: 125 69.243 2.176 0.759 0.607 0.944 0.621 CB 1.555 125 residues pruned to eliminate duplicates Z: 113 74.721 2.211 0.838 0.630 0.964 0.723 CA 1.595 113 residues pruned to eliminate duplicates Z: 67 54.864 2.170 0.824 0.657 0.985 0.606 CA 1.497 67 residues pruned to eliminate duplicates Z: 127 56.282 2.109 0.654 0.547 0.913 0.635 CA 1.504 127 residues pruned to eliminate duplicates Z: 125 74.397 2.196 0.792 0.613 0.968 0.702 CB 1.576 125 residues pruned to eliminate duplicates Z: 36 37.322 2.089 0.810 0.631 0.971 0.743 CB 1.519 36 residues pruned to eliminate duplicates Z: 114 72.574 2.203 0.848 0.631 0.938 0.655 CB 1.580 114 residues pruned to eliminate duplicates Z: 16 25.792 2.120 0.969 0.716 0.867 0.733 CB 1.514 16 residues pruned to eliminate duplicates Z: 81 51.990 2.152 0.799 0.629 0.900 0.688 CA 1.478 81 residues pruned to eliminate duplicates Z: 136 68.357 2.138 0.773 0.579 0.926 0.644 CB 1.554 136 residues pruned to eliminate duplicates Z: 19 16.667 1.965 0.753 0.537 0.833 0.667 CA 1.321 19 residues pruned to eliminate duplicates Z: 100 54.840 2.134 0.770 0.596 0.889 0.576 CA 1.498 76 residues pruned to eliminate duplicates Z: 14 12.455 1.933 0.824 0.629 0.846 0.615 CA 1.026 14 residues pruned to eliminate duplicates Z: 22 17.539 2.023 0.671 0.509 0.857 0.619 CB 1.308 22 residues pruned to eliminate duplicates Z: 21 21.374 2.081 0.896 0.510 0.900 0.600 CB 1.332 23 residues pruned to eliminate duplicates Z: 10 14.660 2.097 0.509 0.744 1.000 0.222 CA 1.241 10 residues pruned to eliminate duplicates Z: 60 29.007 1.987 0.657 0.462 0.881 0.593 CA 1.353 21 residues pruned to eliminate duplicates Z: 10 14.036 2.111 0.616 0.660 0.778 0.444 CA 1.520 10 residues pruned to eliminate duplicates Z: 21 14.716 2.080 0.474 0.467 0.850 0.500 CA 1.306 21 residues pruned to eliminate duplicates Z: 20 16.881 2.083 0.711 0.506 0.737 0.474 CA 1.465 20 residues pruned to eliminate duplicates Z: 57 31.536 2.007 0.652 0.493 0.929 0.607 CA 1.378 60 residues pruned to eliminate duplicates Z: 10 14.736 2.072 0.897 0.696 0.778 0.444 CA 1.343 10 residues pruned to eliminate duplicates Z: 53 29.190 2.004 0.599 0.525 0.865 0.558 CA 1.424 53 residues pruned to eliminate duplicates Z: 55 29.821 2.045 0.640 0.515 0.870 0.630 CB 1.370 55 residues pruned to eliminate duplicates Z: 31 23.323 2.038 0.684 0.536 0.933 0.567 CA 1.283 31 residues pruned to eliminate duplicates Z: 23 24.929 2.060 0.484 0.645 0.955 0.773 CA 1.590 23 residues pruned to eliminate duplicates Z: 22 16.232 1.946 0.473 0.585 0.857 0.524 CB 1.328 22 residues pruned to eliminate duplicates Z: 28 25.017 2.055 0.548 0.566 0.963 0.593 CB 1.474 28 residues pruned to eliminate duplicates Z: 58 30.359 2.001 0.599 0.506 0.912 0.561 CA 1.369 58 residues pruned to eliminate duplicates Z: 9 10.615 2.034 0.613 0.530 0.750 0.500 CB 1.482 9 residues pruned to eliminate duplicates Z: 37 19.755 2.017 0.636 0.417 0.833 0.389 CA 1.306 37 residues pruned to eliminate duplicates Z: 48 31.735 2.128 0.673 0.471 0.894 0.596 CB 1.499 48 residues pruned to eliminate duplicates Z: 8 3.161 1.724 0.450 0.143 0.714 0.143 CA 1.041 8 residues pruned to eliminate duplicates Z: 28 18.680 2.072 0.590 0.361 0.815 0.481 CB 1.555 28 residues pruned to eliminate duplicates Z: 47 37.262 2.161 0.770 0.484 0.935 0.630 CB 1.562 47 residues pruned to eliminate duplicates Z: 47 37.409 2.148 0.741 0.484 0.957 0.652 CB 1.566 47 residues pruned to eliminate duplicates Z: 46 36.712 2.138 0.820 0.485 0.911 0.711 CB 1.567 46 residues pruned to eliminate duplicates Z: 84 42.738 2.069 0.755 0.482 0.880 0.494 CA 1.495 66 residues pruned to eliminate duplicates Z: 23 19.462 2.085 0.678 0.410 0.909 0.591 CB 1.434 23 residues pruned to eliminate duplicates Z: 48 37.764 2.155 0.850 0.470 0.894 0.702 CB 1.594 45 residues pruned to eliminate duplicates 6 1.827 1.536 0.478 0.281 0.400 0.400 C 1.152 ? Z: 7 2.761 1.481 0.438 0.274 0.667 0.500 CB 1.026 7 residues pruned to eliminate duplicates Z: 48 37.364 2.127 0.762 0.459 0.957 0.511 CA 1.584 50 residues pruned to eliminate duplicates Z: 6 2.623 1.505 0.798 0.100 0.800 0.400 CA 0.903 6 residues pruned to eliminate duplicates Z: 58 33.923 2.068 0.692 0.463 0.912 0.667 CB 1.462 58 residues pruned to eliminate duplicates Z: 68 40.707 2.125 0.751 0.488 0.896 0.552 CB 1.510 68 residues pruned to eliminate duplicates Z: 47 36.351 2.157 0.810 0.468 0.913 0.587 CB 1.553 47 residues pruned to eliminate duplicates Z: 47 40.618 2.172 0.882 0.496 0.935 0.630 CB 1.575 50 residues pruned to eliminate duplicates Z: 7 7.162 1.497 1.087 0.409 1.000 0.667 C 1.030 7 residues pruned to eliminate duplicates Z: 47 35.748 2.134 0.835 0.467 0.913 0.630 CB 1.525 47 residues pruned to eliminate duplicates Z: 75 43.463 2.117 0.771 0.484 0.905 0.500 CB 1.513 75 residues pruned to eliminate duplicates Z: 16 18.815 2.063 0.472 0.768 1.000 0.733 CA 1.262 16 residues pruned to eliminate duplicates Z: 47 33.958 2.149 0.717 0.480 0.891 0.587 CB 1.553 47 residues pruned to eliminate duplicates Z: 59 31.364 2.023 0.611 0.423 0.914 0.517 CA 1.498 59 residues pruned to eliminate duplicates Z: 36 35.941 2.103 0.916 0.554 0.914 0.686 CA 1.565 36 residues pruned to eliminate duplicates Z: 60 32.674 2.074 0.746 0.422 0.847 0.492 CB 1.503 60 residues pruned to eliminate duplicates Z: 47 35.705 2.150 0.811 0.449 0.891 0.565 CB 1.599 47 residues pruned to eliminate duplicates Z: 31 27.930 2.068 0.801 0.493 0.900 0.500 CB 1.532 31 residues pruned to eliminate duplicates Z: 44 39.174 2.171 0.879 0.467 0.930 0.628 CA 1.628 44 residues pruned to eliminate duplicates Z: 46 36.999 2.168 0.869 0.477 0.867 0.600 CA 1.608 46 residues pruned to eliminate duplicates Z: 51 32.906 2.103 0.749 0.430 0.880 0.560 CA 1.546 51 residues pruned to eliminate duplicates Z: 25 21.665 1.909 0.794 0.498 0.833 0.417 CA 1.553 25 residues pruned to eliminate duplicates Z: 47 25.196 2.053 0.753 0.335 0.848 0.457 CB 1.458 47 residues pruned to eliminate duplicates Z: 58 30.460 2.014 0.679 0.454 0.860 0.526 CB 1.455 58 residues pruned to eliminate duplicates Z: 46 40.894 2.140 0.872 0.488 0.956 0.578 CB 1.612 46 residues pruned to eliminate duplicates Z: 46 39.823 2.177 0.849 0.497 0.933 0.556 CB 1.584 46 residues pruned to eliminate duplicates 230 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 198 D: 17 CC for partial structure against native data = 35.41 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.478, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.546, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.656, Connect. = 0.793 for dens.mod. cycle 3 = 0.300, Contrast = 0.665, Connect. = 0.794 for dens.mod. cycle 4 = 0.300, Contrast = 0.676, Connect. = 0.797 for dens.mod. cycle 5 = 0.300, Contrast = 0.680, Connect. = 0.799 for dens.mod. cycle 6 = 0.300, Contrast = 0.685, Connect. = 0.800 for dens.mod. cycle 7 = 0.300, Contrast = 0.687, Connect. = 0.801 for dens.mod. cycle 8 = 0.300, Contrast = 0.689, Connect. = 0.802 for dens.mod. cycle 9 = 0.300, Contrast = 0.690, Connect. = 0.802 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1822 peaks > 0.5 sigma used to seed fragment search Space for about 391 unique residues taking solvent into account 351 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 30.531 2.195 0.834 0.894 1.000 0.583 CA 1.570 B: 14 27.045 2.098 0.756 0.828 0.923 0.692 CA 1.661 14 residues pruned to eliminate duplicates C: 13 26.873 2.214 0.651 0.900 1.000 1.000 CA 1.517 13 residues pruned to eliminate duplicates D: 14 22.926 2.127 0.670 0.895 0.923 0.769 CA 1.390 E: 13 21.423 2.164 0.320 0.934 1.000 0.667 CA 1.510 13 residues pruned to eliminate duplicates F: 14 22.897 2.069 0.543 0.864 1.000 0.846 CA 1.458 14 residues pruned to eliminate duplicates G: 13 23.371 2.160 0.470 0.919 1.000 1.000 CA 1.497 13 residues pruned to eliminate duplicates H: 9 14.375 1.894 0.778 0.861 1.000 0.750 CA 1.108 9 residues pruned to eliminate duplicates I: 10 23.780 2.079 0.754 0.841 1.000 0.889 CA 1.621 J: 14 22.021 2.031 0.801 0.908 0.923 0.538 CA 1.284 K: 98 54.522 2.149 0.735 0.577 0.887 0.567 CB 1.555 13 residues pruned to eliminate duplicates L: 14 17.993 2.002 0.808 0.812 0.769 0.538 CB 1.367 14 residues pruned to eliminate duplicates M: 14 29.541 2.272 0.732 0.822 0.923 0.615 CB 1.707 14 residues pruned to eliminate duplicates N: 13 27.093 2.161 0.810 0.845 1.000 0.667 CA 1.487 13 residues pruned to eliminate duplicates O: 16 17.402 1.834 0.702 0.829 0.933 0.467 CB 1.161 14 residues pruned to eliminate duplicates P: 13 29.415 2.212 0.654 0.940 1.000 0.750 CA 1.613 13 residues pruned to eliminate duplicates Q: 12 24.024 2.096 0.867 0.917 0.909 0.727 CA 1.437 12 residues pruned to eliminate duplicates R: 11 29.090 2.111 1.161 0.848 1.000 0.700 CA 1.496 10 residues pruned to eliminate duplicates S: 14 21.661 1.974 0.793 0.887 1.000 0.846 CA 1.224 14 residues pruned to eliminate duplicates T: 13 31.463 2.182 0.872 0.918 1.000 0.583 CA 1.568 13 residues pruned to eliminate duplicates U: 17 29.199 2.017 1.041 0.813 0.938 0.438 CA 1.441 17 residues pruned to eliminate duplicates V: 132 62.592 2.150 0.659 0.592 0.924 0.542 CB 1.521 128 residues pruned to eliminate duplicates W: 10 21.339 2.222 0.925 0.863 0.778 0.778 CA 1.569 10 residues pruned to eliminate duplicates X: 11 24.941 2.039 0.889 0.855 1.000 0.700 CA 1.512 11 residues pruned to eliminate duplicates Y: 115 71.824 2.186 0.850 0.622 0.947 0.702 CA 1.565 115 residues pruned to eliminate duplicates Z: 13 13.897 1.917 0.560 0.599 0.917 0.667 CB 1.332 Z: 19 19.371 2.040 0.501 0.797 0.889 0.667 CA 1.294 19 residues pruned to eliminate duplicates Z: 12 18.136 2.027 0.646 0.770 0.909 0.727 CA 1.420 12 residues pruned to eliminate duplicates Z: 14 16.970 1.896 0.503 0.875 1.000 0.923 CA 1.201 14 residues pruned to eliminate duplicates Z: 113 74.249 2.198 0.890 0.589 0.964 0.643 CA 1.609 118 residues pruned to eliminate duplicates Z: 17 25.019 1.979 0.818 0.788 1.000 0.812 CA 1.350 17 residues pruned to eliminate duplicates Z: 14 10.708 2.018 0.635 0.366 0.769 0.385 CB 1.350 Z: 16 30.569 2.149 0.882 0.823 1.000 0.733 CA 1.474 16 residues pruned to eliminate duplicates Z: 16 30.041 2.108 0.935 0.836 1.000 0.533 CA 1.424 16 residues pruned to eliminate duplicates Z: 10 14.070 1.950 0.699 0.791 0.889 0.778 CB 1.233 Z: 17 22.203 1.959 0.749 0.834 1.000 0.688 CA 1.214 17 residues pruned to eliminate duplicates Z: 13 17.266 2.099 0.618 0.913 1.000 0.667 CA 1.038 16 residues pruned to eliminate duplicates Z: 11 26.366 2.190 1.048 0.928 1.000 1.000 CA 1.302 11 residues pruned to eliminate duplicates Z: 8 6.772 1.664 0.604 0.567 0.714 0.571 CA 1.258 Z: 90 58.919 2.148 0.770 0.607 0.966 0.652 CA 1.536 90 residues pruned to eliminate duplicates Z: 16 22.685 2.080 0.662 0.824 0.933 0.867 CA 1.371 16 residues pruned to eliminate duplicates Z: 10 23.556 2.223 0.646 0.900 1.000 0.667 CA 1.532 10 residues pruned to eliminate duplicates Z: 123 67.830 2.188 0.746 0.613 0.918 0.607 CA 1.573 123 residues pruned to eliminate duplicates Z: 54 38.602 2.167 0.745 0.475 0.925 0.623 CB 1.556 28 residues pruned to eliminate duplicates Z: 86 47.028 2.156 0.728 0.495 0.894 0.541 CB 1.539 92 residues pruned to eliminate duplicates Z: 13 11.003 2.043 0.679 0.424 0.750 0.583 CB 1.337 Z: 17 10.854 1.841 0.596 0.414 0.875 0.500 CB 1.155 17 residues pruned to eliminate duplicates Z: 19 19.331 1.972 0.591 0.776 0.889 0.667 CA 1.280 19 residues pruned to eliminate duplicates Z: 152 75.184 2.153 0.798 0.590 0.940 0.656 CA 1.542 152 residues pruned to eliminate duplicates Z: 14 22.475 2.022 0.749 0.879 1.000 0.692 CA 1.278 14 residues pruned to eliminate duplicates Z: 28 16.125 1.995 0.585 0.383 0.889 0.519 CB 1.251 28 residues pruned to eliminate duplicates Z: 14 23.024 2.020 0.893 0.890 0.923 0.462 CA 1.301 14 residues pruned to eliminate duplicates Z: 11 26.729 2.066 1.053 0.849 1.000 0.700 CA 1.478 11 residues pruned to eliminate duplicates Z: 19 11.421 2.043 0.397 0.404 0.722 0.556 CB 1.445 19 residues pruned to eliminate duplicates Z: 23 25.911 2.012 0.689 0.804 0.955 0.727 CA 1.306 23 residues pruned to eliminate duplicates Z: 12 11.461 2.064 0.669 0.303 0.818 0.455 CA 1.527 12 residues pruned to eliminate duplicates Z: 78 50.401 2.170 0.717 0.535 0.922 0.597 CB 1.616 78 residues pruned to eliminate duplicates Z: 19 14.808 1.969 0.276 0.786 0.944 0.722 CB 1.144 19 residues pruned to eliminate duplicates Z: 7 3.803 1.431 0.431 0.573 0.667 0.500 CB 1.060 7 residues pruned to eliminate duplicates Z: 11 15.961 1.942 0.341 0.929 1.000 0.900 CA 1.356 Z: 17 30.781 1.967 1.155 0.814 1.000 0.750 CA 1.381 17 residues pruned to eliminate duplicates Z: 6 4.717 1.943 -0.232 0.630 0.800 0.600 N 1.563 Z: 53 41.430 2.171 0.757 0.549 0.923 0.615 CB 1.556 53 residues pruned to eliminate duplicates Z: 13 36.239 2.181 1.128 0.895 1.000 0.500 CA 1.616 13 residues pruned to eliminate duplicates Z: 21 23.512 2.223 0.529 0.592 0.900 0.700 CA 1.573 21 residues pruned to eliminate duplicates Z: 12 18.710 2.033 0.483 0.798 1.000 0.727 CA 1.441 12 residues pruned to eliminate duplicates Z: 8 18.173 2.132 0.650 0.856 1.000 0.857 CA 1.440 8 residues pruned to eliminate duplicates Z: 18 19.216 2.008 0.617 0.741 0.882 0.588 CA 1.311 18 residues pruned to eliminate duplicates Z: 19 18.333 2.071 0.678 0.381 0.944 0.667 CA 1.494 20 residues pruned to eliminate duplicates Z: 12 11.705 1.971 0.807 0.319 0.909 0.727 CA 1.330 12 residues pruned to eliminate duplicates Z: 8 7.552 1.785 0.208 0.787 0.857 0.429 CA 1.199 8 residues pruned to eliminate duplicates Z: 12 22.919 2.014 0.724 0.916 1.000 0.455 CB 1.405 11 residues pruned to eliminate duplicates Z: 14 16.742 1.789 0.507 0.876 0.923 0.538 CA 1.356 14 residues pruned to eliminate duplicates Z: 66 25.914 1.999 0.502 0.438 0.846 0.477 CB 1.349 47 residues pruned to eliminate duplicates Z: 16 19.992 2.126 0.797 0.472 0.867 0.667 CA 1.605 16 residues pruned to eliminate duplicates Z: 20 8.882 1.668 0.444 0.358 0.947 0.421 CB 1.042 14 residues pruned to eliminate duplicates Z: 11 20.423 2.030 1.043 0.839 0.800 0.600 CB 1.454 11 residues pruned to eliminate duplicates Z: 13 30.472 2.333 0.803 0.802 0.917 0.500 CB 1.752 13 residues pruned to eliminate duplicates Z: 113 66.619 2.171 0.772 0.595 0.946 0.679 CB 1.580 113 residues pruned to eliminate duplicates Z: 54 37.313 2.134 0.783 0.475 0.925 0.623 CA 1.494 127 residues pruned to eliminate duplicates Z: 14 28.759 2.234 0.829 0.814 0.923 0.615 CB 1.609 14 residues pruned to eliminate duplicates Z: 19 18.688 2.030 0.271 0.832 0.944 0.667 CB 1.357 19 residues pruned to eliminate duplicates Z: 17 10.112 1.744 0.294 0.429 0.938 0.500 CB 1.285 6 residues pruned to eliminate duplicates Z: 13 14.446 2.134 0.074 0.878 0.917 0.917 CA 1.441 13 residues pruned to eliminate duplicates Z: 17 33.380 2.004 1.165 0.841 1.000 0.500 CA 1.434 17 residues pruned to eliminate duplicates Z: 15 22.790 1.893 0.895 0.849 1.000 0.643 CA 1.259 15 residues pruned to eliminate duplicates Z: 125 71.577 2.181 0.817 0.606 0.944 0.645 CA 1.554 125 residues pruned to eliminate duplicates Z: 10 24.620 2.137 0.753 0.854 1.000 0.778 CA 1.617 10 residues pruned to eliminate duplicates Z: 10 9.916 1.877 0.341 0.728 0.778 0.778 CA 1.375 Z: 17 22.701 1.924 0.804 0.779 0.938 0.562 CA 1.363 17 residues pruned to eliminate duplicates Z: 10 25.277 2.151 0.884 0.872 1.000 0.889 CA 1.515 10 residues pruned to eliminate duplicates Z: 54 38.197 2.095 0.778 0.507 0.981 0.623 CB 1.425 54 residues pruned to eliminate duplicates Z: 18 16.864 1.988 0.483 0.810 0.941 0.588 CB 1.125 18 residues pruned to eliminate duplicates Z: 79 45.340 2.134 0.648 0.544 0.897 0.628 CB 1.559 79 residues pruned to eliminate duplicates Z: 49 31.480 2.091 0.606 0.430 0.958 0.604 CA 1.517 49 residues pruned to eliminate duplicates Z: 105 65.175 2.201 0.744 0.592 0.942 0.538 CB 1.618 105 residues pruned to eliminate duplicates Z: 8 22.339 2.180 0.925 0.897 1.000 0.857 CA 1.441 10 residues pruned to eliminate duplicates Z: 16 18.958 2.108 0.567 0.830 0.933 0.733 CA 1.194 16 residues pruned to eliminate duplicates Z: 10 20.838 2.276 0.639 0.651 1.000 0.778 CB 1.618 10 residues pruned to eliminate duplicates Z: 12 16.893 2.115 0.328 0.897 1.000 0.909 CA 1.298 12 residues pruned to eliminate duplicates Z: 37 19.501 1.820 0.496 0.502 0.917 0.361 CB 1.300 Z: 13 7.291 1.919 0.278 0.435 0.750 0.500 CB 1.224 13 residues pruned to eliminate duplicates Z: 16 19.197 2.059 0.508 0.814 1.000 0.667 CA 1.215 16 residues pruned to eliminate duplicates Z: 6 5.757 1.487 0.756 0.785 1.000 0.200 CA 0.767 6 residues pruned to eliminate duplicates Z: 19 18.381 2.140 0.559 0.362 0.944 0.444 CA 1.595 19 residues pruned to eliminate duplicates Z: 93 61.453 2.174 0.796 0.605 0.957 0.641 CB 1.552 93 residues pruned to eliminate duplicates Z: 14 17.009 1.993 0.648 0.877 0.923 0.769 CA 1.130 14 residues pruned to eliminate duplicates Z: 124 66.622 2.168 0.711 0.596 0.951 0.610 CA 1.553 124 residues pruned to eliminate duplicates Z: 16 23.133 1.959 0.946 0.779 0.933 0.733 CA 1.312 16 residues pruned to eliminate duplicates Z: 8 14.022 2.166 0.438 0.886 1.000 0.714 CA 1.228 8 residues pruned to eliminate duplicates Z: 11 24.140 1.900 1.044 0.908 1.000 0.600 CA 1.396 11 residues pruned to eliminate duplicates Z: 15 16.487 1.865 0.520 0.837 1.000 0.786 CA 1.163 14 residues pruned to eliminate duplicates Z: 136 71.395 2.175 0.720 0.612 0.926 0.637 CB 1.595 136 residues pruned to eliminate duplicates Z: 10 16.215 2.037 0.692 0.716 0.889 0.667 CB 1.451 9 residues pruned to eliminate duplicates Z: 19 20.927 2.105 0.717 0.390 1.000 0.500 CA 1.533 18 residues pruned to eliminate duplicates Z: 12 20.754 1.934 0.911 0.903 1.000 0.909 CB 1.207 12 residues pruned to eliminate duplicates Z: 10 21.121 2.060 1.026 0.611 0.889 0.778 CB 1.708 10 residues pruned to eliminate duplicates Z: 10 19.338 1.942 0.592 0.875 1.000 0.667 CA 1.516 10 residues pruned to eliminate duplicates Z: 18 18.797 2.013 0.474 0.820 1.000 0.647 CB 1.164 18 residues pruned to eliminate duplicates Z: 13 24.080 2.117 0.905 0.885 0.917 0.500 CA 1.358 13 residues pruned to eliminate duplicates Z: 46 29.125 2.116 0.723 0.469 0.844 0.511 CB 1.455 46 residues pruned to eliminate duplicates Z: 8 7.617 1.770 0.450 0.721 0.857 0.571 CA 1.072 8 residues pruned to eliminate duplicates Z: 34 23.488 1.923 0.681 0.504 0.939 0.485 CB 1.342 37 residues pruned to eliminate duplicates Z: 43 28.116 2.014 0.756 0.545 0.857 0.452 CA 1.370 31 residues pruned to eliminate duplicates Z: 114 66.464 2.171 0.725 0.619 0.938 0.584 CA 1.590 114 residues pruned to eliminate duplicates Z: 28 27.848 2.101 0.763 0.564 0.926 0.704 CB 1.469 28 residues pruned to eliminate duplicates Z: 73 43.398 2.140 0.589 0.542 0.958 0.708 CB 1.507 73 residues pruned to eliminate duplicates Z: 123 58.084 2.125 0.718 0.570 0.885 0.582 CB 1.521 123 residues pruned to eliminate duplicates Z: 15 17.984 1.803 0.488 0.862 0.929 0.786 CA 1.417 15 residues pruned to eliminate duplicates Z: 12 13.755 2.055 0.609 0.469 0.818 0.545 CB 1.582 Z: 14 27.664 2.088 0.871 0.915 1.000 0.692 CA 1.388 14 residues pruned to eliminate duplicates Z: 45 26.735 2.108 0.526 0.471 0.841 0.568 CB 1.534 45 residues pruned to eliminate duplicates Z: 26 21.299 2.059 0.877 0.482 0.800 0.640 CB 1.403 26 residues pruned to eliminate duplicates Z: 16 24.607 2.095 0.794 0.791 0.867 0.533 CA 1.511 16 residues pruned to eliminate duplicates Z: 11 5.805 1.656 0.363 0.465 0.800 0.700 CB 1.053 Z: 49 40.968 2.126 0.772 0.578 0.958 0.604 CA 1.520 49 residues pruned to eliminate duplicates Z: 17 17.709 2.069 0.383 0.825 1.000 0.625 CA 1.168 17 residues pruned to eliminate duplicates Z: 11 19.929 1.956 0.841 0.903 1.000 0.800 CA 1.247 11 residues pruned to eliminate duplicates Z: 10 12.197 1.955 0.396 0.752 0.889 0.444 CA 1.338 10 residues pruned to eliminate duplicates Z: 15 5.331 1.774 0.046 0.282 0.714 0.571 CB 1.374 12 residues pruned to eliminate duplicates Z: 15 21.407 1.934 0.859 0.881 1.000 0.714 CA 1.153 15 residues pruned to eliminate duplicates Z: 59 35.113 2.104 0.564 0.493 0.897 0.448 CA 1.574 59 residues pruned to eliminate duplicates Z: 13 17.803 2.095 0.570 0.836 0.833 0.750 CA 1.404 13 residues pruned to eliminate duplicates Z: 11 25.990 2.259 0.589 0.908 1.000 0.900 CA 1.626 11 residues pruned to eliminate duplicates Z: 20 18.884 2.044 0.661 0.455 0.947 0.474 CB 1.412 20 residues pruned to eliminate duplicates Z: 11 7.791 1.877 0.408 0.523 0.800 0.500 CB 1.139 13 residues pruned to eliminate duplicates Z: 14 22.660 2.009 0.686 0.863 1.000 0.385 CA 1.362 14 residues pruned to eliminate duplicates Z: 11 19.947 2.047 0.599 0.889 1.000 0.800 CB 1.387 11 residues pruned to eliminate duplicates Z: 17 14.696 2.141 0.463 0.412 0.812 0.500 CA 1.584 17 residues pruned to eliminate duplicates Z: 29 17.695 1.992 0.529 0.413 0.857 0.643 CB 1.402 29 residues pruned to eliminate duplicates Z: 16 21.211 2.011 0.753 0.784 0.933 0.467 CA 1.297 16 residues pruned to eliminate duplicates Z: 40 33.700 2.129 0.707 0.522 0.949 0.769 CB 1.532 40 residues pruned to eliminate duplicates Z: 8 7.349 2.031 0.367 0.398 1.000 0.571 CB 1.114 8 residues pruned to eliminate duplicates Z: 17 12.088 1.844 0.973 0.438 0.812 0.625 CB 1.090 17 residues pruned to eliminate duplicates Z: 121 59.037 2.160 0.759 0.521 0.883 0.575 CB 1.572 121 residues pruned to eliminate duplicates Z: 6 3.201 1.541 0.701 0.619 1.000 0.600 CB 0.488 Z: 19 16.322 1.965 0.186 0.833 1.000 0.778 CB 1.238 19 residues pruned to eliminate duplicates Z: 12 20.407 2.018 0.686 0.916 0.909 0.818 CA 1.405 12 residues pruned to eliminate duplicates Z: 11 18.878 1.976 0.540 0.879 1.000 1.000 CA 1.423 11 residues pruned to eliminate duplicates Z: 8 4.339 1.558 0.053 0.722 1.000 1.000 CB 0.818 Z: 24 11.641 1.771 0.568 0.404 0.870 0.478 CB 1.112 24 residues pruned to eliminate duplicates Z: 34 22.331 2.006 0.588 0.486 0.909 0.515 CB 1.361 52 residues pruned to eliminate duplicates Z: 7 6.387 1.713 0.375 0.556 0.833 0.833 N 1.258 Z: 17 19.972 1.950 0.586 0.759 1.000 0.688 CA 1.282 17 residues pruned to eliminate duplicates Z: 6 5.306 1.800 0.480 0.380 0.800 0.800 N 1.265 6 residues pruned to eliminate duplicates Z: 14 14.095 1.796 0.636 0.849 0.769 0.538 CA 1.282 14 residues pruned to eliminate duplicates 6 1.725 1.721 -0.048 0.833 1.000 0.600 CB 0.353 ? Z: 101 52.514 2.115 0.713 0.538 0.920 0.610 CB 1.518 101 residues pruned to eliminate duplicates 6 1.502 1.437 -0.092 0.459 0.800 0.600 N 0.670 ? Z: 13 27.281 2.117 0.937 0.894 1.000 0.833 CA 1.377 14 residues pruned to eliminate duplicates Z: 34 23.807 1.997 0.493 0.588 0.939 0.697 CA 1.361 34 residues pruned to eliminate duplicates Z: 45 30.738 2.090 0.693 0.434 0.932 0.545 CB 1.505 45 residues pruned to eliminate duplicates Z: 11 17.873 1.965 0.851 0.918 0.900 0.400 CB 1.218 11 residues pruned to eliminate duplicates Z: 125 73.047 2.179 0.795 0.607 0.968 0.581 CA 1.565 125 residues pruned to eliminate duplicates Z: 17 16.979 2.007 0.856 0.400 0.875 0.688 CB 1.446 17 residues pruned to eliminate duplicates Z: 50 34.435 2.024 0.718 0.514 0.918 0.469 CA 1.519 50 residues pruned to eliminate duplicates Z: 9 3.459 1.828 0.236 0.132 0.750 0.500 CB 1.142 9 residues pruned to eliminate duplicates Z: 6 5.624 1.755 0.255 0.641 0.800 0.600 CA 1.251 6 residues pruned to eliminate duplicates Z: 62 48.045 2.154 0.813 0.568 0.934 0.541 CB 1.578 62 residues pruned to eliminate duplicates Z: 8 4.947 1.548 0.275 0.395 0.857 0.429 O 1.236 8 residues pruned to eliminate duplicates Z: 10 12.460 1.926 0.765 0.711 0.889 0.444 CA 1.135 10 residues pruned to eliminate duplicates Z: 10 11.695 1.909 0.786 0.630 0.889 0.889 CB 1.139 Z: 10 6.730 1.626 0.517 0.431 0.778 0.556 O 1.256 Z: 21 16.736 1.884 0.746 0.628 0.800 0.500 CA 1.260 21 residues pruned to eliminate duplicates Z: 65 47.630 2.138 0.827 0.623 0.953 0.578 CA 1.425 65 residues pruned to eliminate duplicates Z: 10 9.360 1.826 0.438 0.613 0.889 0.667 CB 1.201 11 residues pruned to eliminate duplicates Z: 100 59.860 2.167 0.745 0.609 0.970 0.616 CA 1.480 100 residues pruned to eliminate duplicates Z: 6 3.299 1.590 0.027 0.399 0.800 0.600 CB 1.256 Z: 8 5.373 1.524 0.607 0.458 0.714 0.571 CA 1.211 Z: 6 2.621 1.607 0.165 0.100 1.000 0.800 N 1.043 Z: 65 24.608 1.986 0.569 0.394 0.844 0.469 CB 1.308 98 residues pruned to eliminate duplicates Z: 54 27.165 1.998 0.648 0.525 0.849 0.642 CB 1.303 54 residues pruned to eliminate duplicates Z: 11 25.093 1.958 1.122 0.909 1.000 0.600 CB 1.355 11 residues pruned to eliminate duplicates Z: 18 13.078 1.835 0.432 0.761 0.941 0.765 CA 1.017 18 residues pruned to eliminate duplicates Z: 8 8.768 1.718 0.633 0.809 0.857 0.571 CA 1.053 8 residues pruned to eliminate duplicates Z: 7 5.632 1.619 0.071 0.853 1.000 1.000 CB 0.980 8 residues pruned to eliminate duplicates Z: 18 17.470 2.002 0.648 0.799 0.882 0.706 CA 1.120 18 residues pruned to eliminate duplicates Z: 21 6.679 1.691 0.468 0.320 0.650 0.450 CB 1.129 Z: 12 21.904 2.103 0.661 0.884 1.000 0.545 CA 1.367 12 residues pruned to eliminate duplicates Z: 17 12.514 1.873 0.581 0.350 0.938 0.625 CB 1.325 17 residues pruned to eliminate duplicates Z: 6 2.337 1.217 0.241 0.654 0.800 0.400 CA 0.750 Z: 18 18.020 1.994 0.481 0.826 0.941 0.529 CB 1.186 18 residues pruned to eliminate duplicates Z: 24 28.752 2.057 0.651 0.720 1.000 0.696 CA 1.447 23 residues pruned to eliminate duplicates Z: 22 22.573 1.955 0.730 0.640 0.905 0.333 CA 1.413 22 residues pruned to eliminate duplicates Z: 6 4.520 1.319 0.885 0.449 0.800 0.600 CA 1.071 Z: 119 60.017 2.125 0.780 0.530 0.915 0.576 CB 1.550 119 residues pruned to eliminate duplicates Z: 6 3.961 1.550 0.580 0.461 0.600 0.600 CA 1.254 6 residues pruned to eliminate duplicates Z: 16 15.638 2.124 0.327 0.429 0.933 0.533 CA 1.652 16 residues pruned to eliminate duplicates Z: 63 37.154 2.091 0.704 0.470 0.935 0.581 CB 1.460 63 residues pruned to eliminate duplicates Z: 6 4.712 1.947 -0.295 0.610 1.000 0.800 CB 1.383 Z: 50 23.139 2.058 0.634 0.349 0.878 0.510 CB 1.319 50 residues pruned to eliminate duplicates Z: 99 61.124 2.178 0.723 0.626 0.939 0.602 CA 1.556 99 residues pruned to eliminate duplicates Z: 8 5.545 1.621 0.469 0.705 0.714 0.714 CA 1.023 8 residues pruned to eliminate duplicates Z: 26 31.553 2.106 0.917 0.619 0.960 0.760 CA 1.455 26 residues pruned to eliminate duplicates 6 1.851 1.661 0.625 0.299 0.800 0.600 CB 0.480 ? Z: 9 9.018 1.750 0.709 0.506 1.000 0.625 CB 1.059 10 residues pruned to eliminate duplicates 6 1.732 1.098 0.488 0.299 0.800 0.600 CA 0.741 ? Z: 7 4.734 1.588 0.506 0.393 0.833 0.667 CA 1.086 7 residues pruned to eliminate duplicates Z: 32 30.036 2.123 0.787 0.679 0.871 0.710 CA 1.385 32 residues pruned to eliminate duplicates Z: 53 38.591 2.094 0.865 0.551 0.885 0.558 CB 1.474 53 residues pruned to eliminate duplicates Z: 18 19.889 2.095 0.520 0.801 0.882 0.529 CB 1.319 18 residues pruned to eliminate duplicates Z: 28 24.543 2.042 0.883 0.508 0.889 0.593 CB 1.371 28 residues pruned to eliminate duplicates Z: 106 53.227 2.111 0.704 0.529 0.914 0.590 CB 1.534 106 residues pruned to eliminate duplicates Z: 8 19.427 1.951 1.037 0.761 1.000 0.714 CA 1.465 8 residues pruned to eliminate duplicates Z: 34 26.734 2.079 0.725 0.438 0.909 0.606 CA 1.522 34 residues pruned to eliminate duplicates Z: 78 55.928 2.183 0.795 0.590 0.948 0.675 CA 1.575 78 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.916 1.588 0.140 0.444 0.800 0.600 CA 0.955 6 residues pruned to eliminate duplicates Z: 9 6.801 1.669 0.329 0.518 0.750 0.625 N 1.419 7 residues pruned to eliminate duplicates Z: 6 3.653 1.779 0.297 0.275 0.800 0.200 CA 1.142 6 residues pruned to eliminate duplicates Z: 46 38.147 2.177 0.799 0.503 0.933 0.711 CA 1.552 46 residues pruned to eliminate duplicates Z: 29 27.932 2.148 0.710 0.553 0.929 0.714 CB 1.470 41 residues pruned to eliminate duplicates Z: 31 28.290 2.055 0.796 0.521 0.900 0.733 CB 1.523 31 residues pruned to eliminate duplicates Z: 54 31.539 2.038 0.698 0.460 0.925 0.566 CB 1.410 60 residues pruned to eliminate duplicates Z: 27 31.197 2.176 0.788 0.552 1.000 0.769 CA 1.494 27 residues pruned to eliminate duplicates Z: 28 27.772 2.126 0.761 0.517 0.963 0.630 CB 1.457 28 residues pruned to eliminate duplicates Z: 44 35.312 2.151 0.869 0.486 0.907 0.674 CA 1.498 44 residues pruned to eliminate duplicates Z: 47 37.125 2.144 0.790 0.486 0.957 0.630 CB 1.513 47 residues pruned to eliminate duplicates Z: 30 24.640 2.111 0.659 0.472 0.897 0.517 CB 1.500 30 residues pruned to eliminate duplicates Z: 65 40.915 2.076 0.775 0.478 0.938 0.641 CB 1.513 65 residues pruned to eliminate duplicates Z: 64 35.585 2.101 0.693 0.475 0.857 0.587 CB 1.508 64 residues pruned to eliminate duplicates Z: 36 30.365 2.132 0.767 0.518 0.914 0.657 CA 1.464 36 residues pruned to eliminate duplicates Z: 24 32.271 2.166 0.893 0.614 0.957 0.870 CA 1.539 24 residues pruned to eliminate duplicates Z: 47 37.047 2.136 0.787 0.483 0.935 0.587 CB 1.558 47 residues pruned to eliminate duplicates Z: 30 23.874 2.113 0.768 0.463 0.862 0.586 CB 1.429 30 residues pruned to eliminate duplicates Z: 62 37.118 2.091 0.710 0.454 0.934 0.656 CB 1.491 62 residues pruned to eliminate duplicates Z: 58 34.631 2.072 0.707 0.450 0.930 0.632 CA 1.468 58 residues pruned to eliminate duplicates Z: 30 29.062 2.074 0.827 0.533 0.931 0.586 CA 1.481 30 residues pruned to eliminate duplicates Z: 101 50.612 2.121 0.785 0.517 0.890 0.570 CA 1.477 102 residues pruned to eliminate duplicates Z: 6 8.122 1.713 1.291 0.439 1.000 0.800 CA 0.985 6 residues pruned to eliminate duplicates Z: 41 35.058 2.203 0.811 0.530 0.925 0.625 CB 1.458 41 residues pruned to eliminate duplicates Z: 41 32.265 2.219 0.662 0.512 0.900 0.550 CB 1.518 41 residues pruned to eliminate duplicates Z: 41 28.456 2.146 0.620 0.456 0.875 0.600 CB 1.547 41 residues pruned to eliminate duplicates Z: 80 41.223 2.092 0.793 0.452 0.873 0.532 CB 1.486 80 residues pruned to eliminate duplicates Z: 40 33.868 2.219 0.748 0.526 0.897 0.615 CB 1.518 40 residues pruned to eliminate duplicates Z: 86 44.289 2.120 0.677 0.477 0.894 0.541 CB 1.547 86 residues pruned to eliminate duplicates Z: 85 51.379 2.179 0.865 0.513 0.881 0.607 CB 1.545 85 residues pruned to eliminate duplicates Z: 120 65.261 2.169 0.740 0.579 0.924 0.605 CB 1.590 120 residues pruned to eliminate duplicates Z: 30 28.892 2.115 0.817 0.553 0.897 0.552 CB 1.478 38 residues pruned to eliminate duplicates Z: 86 49.754 2.148 0.748 0.505 0.918 0.506 CB 1.559 86 residues pruned to eliminate duplicates Z: 128 64.194 2.120 0.722 0.557 0.961 0.480 CB 1.536 128 residues pruned to eliminate duplicates Z: 58 43.603 2.180 0.779 0.576 0.912 0.579 CB 1.516 58 residues pruned to eliminate duplicates Z: 86 52.677 2.176 0.795 0.504 0.941 0.635 CB 1.548 86 residues pruned to eliminate duplicates Z: 133 69.427 2.150 0.777 0.587 0.939 0.568 CB 1.549 4 residues pruned to eliminate duplicates Z: 13 30.501 2.196 0.830 0.893 1.000 0.667 CA 1.573 13 residues pruned to eliminate duplicates Z: 54 38.702 2.168 0.753 0.525 0.925 0.623 CB 1.476 46 residues pruned to eliminate duplicates Z: 14 28.356 2.281 0.792 0.708 0.923 0.615 CB 1.725 14 residues pruned to eliminate duplicates Z: 44 32.591 2.186 0.638 0.504 0.930 0.488 CB 1.486 44 residues pruned to eliminate duplicates Z: 144 62.531 2.125 0.690 0.545 0.888 0.566 CA 1.569 110 residues pruned to eliminate duplicates Z: 6 5.044 1.801 0.736 0.230 1.000 0.400 CA 0.988 6 residues pruned to eliminate duplicates Z: 27 19.673 2.132 0.593 0.410 0.885 0.577 CB 1.411 27 residues pruned to eliminate duplicates Z: 43 31.043 2.191 0.703 0.503 0.881 0.595 CB 1.454 43 residues pruned to eliminate duplicates Z: 45 33.696 2.150 0.767 0.518 0.932 0.523 CB 1.409 45 residues pruned to eliminate duplicates Z: 37 26.148 2.174 0.562 0.457 0.917 0.528 CB 1.463 37 residues pruned to eliminate duplicates Z: 97 54.546 2.159 0.751 0.566 0.896 0.604 CA 1.541 97 residues pruned to eliminate duplicates Z: 44 33.077 2.205 0.777 0.501 0.884 0.581 CB 1.454 44 residues pruned to eliminate duplicates Z: 87 48.539 2.160 0.786 0.483 0.895 0.558 CB 1.541 87 residues pruned to eliminate duplicates Z: 10 7.766 1.980 0.451 0.567 0.667 0.444 CA 1.266 10 residues pruned to eliminate duplicates Z: 98 56.345 2.146 0.743 0.582 0.907 0.526 CB 1.557 98 residues pruned to eliminate duplicates Z: 27 19.338 2.087 0.548 0.422 0.885 0.615 CB 1.438 27 residues pruned to eliminate duplicates Z: 88 55.068 2.177 0.694 0.585 0.931 0.575 CA 1.585 88 residues pruned to eliminate duplicates Z: 113 60.219 2.123 0.780 0.568 0.946 0.580 CA 1.491 116 residues pruned to eliminate duplicates Z: 7 8.175 1.910 0.704 0.839 1.000 0.833 CA 0.766 7 residues pruned to eliminate duplicates Z: 100 60.721 2.142 0.754 0.585 0.949 0.576 CB 1.576 100 residues pruned to eliminate duplicates Z: 115 67.354 2.188 0.722 0.624 0.947 0.588 CA 1.573 115 residues pruned to eliminate duplicates Z: 54 42.392 2.103 0.765 0.559 0.962 0.528 CA 1.539 54 residues pruned to eliminate duplicates Z: 124 69.938 2.198 0.761 0.606 0.919 0.610 CA 1.603 124 residues pruned to eliminate duplicates Z: 126 62.484 2.159 0.768 0.513 0.928 0.568 CA 1.557 126 residues pruned to eliminate duplicates Z: 93 56.661 2.187 0.753 0.583 0.924 0.587 CA 1.539 93 residues pruned to eliminate duplicates Z: 53 33.974 2.124 0.684 0.503 0.885 0.596 CB 1.485 53 residues pruned to eliminate duplicates Z: 92 59.107 2.165 0.832 0.573 0.912 0.593 CB 1.596 92 residues pruned to eliminate duplicates Z: 114 69.021 2.202 0.754 0.611 0.965 0.602 CA 1.568 114 residues pruned to eliminate duplicates Z: 76 55.045 2.199 0.745 0.599 0.933 0.640 CA 1.615 76 residues pruned to eliminate duplicates Z: 79 52.631 2.184 0.850 0.520 0.897 0.590 CB 1.611 79 residues pruned to eliminate duplicates Z: 187 77.488 2.169 0.708 0.565 0.935 0.640 CA 1.539 168 residues pruned to eliminate duplicates Z: 20 27.511 2.035 0.917 0.712 0.947 0.632 CA 1.410 20 residues pruned to eliminate duplicates Z: 113 69.582 2.209 0.737 0.623 0.946 0.643 CA 1.612 113 residues pruned to eliminate duplicates Z: 110 60.225 2.116 0.748 0.575 0.945 0.606 CB 1.535 110 residues pruned to eliminate duplicates Z: 115 70.592 2.197 0.739 0.622 0.982 0.623 CA 1.570 115 residues pruned to eliminate duplicates Z: 130 70.060 2.169 0.812 0.580 0.930 0.605 CA 1.562 130 residues pruned to eliminate duplicates Z: 153 78.652 2.171 0.809 0.598 0.934 0.605 CB 1.583 153 residues pruned to eliminate duplicates Z: 86 51.650 2.141 0.890 0.528 0.894 0.459 CB 1.505 86 residues pruned to eliminate duplicates Z: 98 59.379 2.137 0.782 0.583 0.928 0.536 CA 1.576 98 residues pruned to eliminate duplicates Z: 162 74.323 2.148 0.780 0.567 0.932 0.621 CA 1.542 162 residues pruned to eliminate duplicates Z: 144 67.456 2.133 0.771 0.542 0.937 0.552 CA 1.529 144 residues pruned to eliminate duplicates Z: 52 40.700 2.130 0.924 0.508 0.902 0.549 CA 1.530 52 residues pruned to eliminate duplicates Z: 103 57.442 2.129 0.733 0.572 0.922 0.578 CB 1.560 103 residues pruned to eliminate duplicates Z: 137 67.971 2.154 0.765 0.570 0.934 0.566 CA 1.534 137 residues pruned to eliminate duplicates Z: 82 52.239 2.151 0.730 0.581 0.951 0.481 CA 1.518 82 residues pruned to eliminate duplicates Z: 99 52.188 2.137 0.647 0.557 0.918 0.520 CA 1.544 99 residues pruned to eliminate duplicates Z: 171 76.753 2.170 0.765 0.565 0.929 0.600 CA 1.552 171 residues pruned to eliminate duplicates Z: 118 62.263 2.173 0.659 0.583 0.923 0.598 CB 1.598 118 residues pruned to eliminate duplicates Z: 118 57.900 2.119 0.663 0.582 0.949 0.650 CA 1.480 118 residues pruned to eliminate duplicates Z: 122 60.622 2.144 0.701 0.567 0.926 0.570 CA 1.531 122 residues pruned to eliminate duplicates Z: 102 50.354 2.113 0.746 0.587 0.891 0.624 CA 1.402 102 residues pruned to eliminate duplicates Z: 80 44.086 2.103 0.756 0.577 0.899 0.595 CA 1.388 80 residues pruned to eliminate duplicates Z: 154 74.437 2.155 0.785 0.581 0.941 0.667 CA 1.538 154 residues pruned to eliminate duplicates Z: 116 63.654 2.182 0.689 0.593 0.930 0.652 CB 1.584 116 residues pruned to eliminate duplicates Z: 150 74.440 2.173 0.775 0.604 0.933 0.725 CA 1.535 150 residues pruned to eliminate duplicates Z: 85 54.149 2.182 0.688 0.595 0.929 0.631 CA 1.577 85 residues pruned to eliminate duplicates Z: 127 69.778 2.182 0.750 0.598 0.937 0.603 CA 1.583 127 residues pruned to eliminate duplicates Z: 116 64.930 2.193 0.664 0.616 0.948 0.661 CA 1.569 116 residues pruned to eliminate duplicates Z: 118 63.416 2.179 0.746 0.578 0.915 0.632 CA 1.563 118 residues pruned to eliminate duplicates Z: 169 80.280 2.180 0.775 0.581 0.935 0.631 CA 1.584 169 residues pruned to eliminate duplicates Z: 77 53.772 2.205 0.676 0.599 0.961 0.645 CA 1.582 77 residues pruned to eliminate duplicates Z: 176 75.827 2.145 0.753 0.554 0.949 0.611 CA 1.525 176 residues pruned to eliminate duplicates Z: 58 45.635 2.140 0.841 0.646 0.930 0.684 CA 1.440 58 residues pruned to eliminate duplicates Z: 88 57.403 2.152 0.775 0.597 0.977 0.609 CA 1.503 88 residues pruned to eliminate duplicates Z: 152 68.637 2.144 0.732 0.572 0.921 0.656 CA 1.524 152 residues pruned to eliminate duplicates Z: 125 70.655 2.197 0.767 0.607 0.952 0.685 CA 1.551 125 residues pruned to eliminate duplicates Z: 55 50.623 2.207 0.877 0.679 0.944 0.741 CA 1.494 55 residues pruned to eliminate duplicates Z: 126 71.268 2.183 0.812 0.605 0.944 0.656 CA 1.544 126 residues pruned to eliminate duplicates Z: 114 63.247 2.142 0.766 0.580 0.965 0.655 CA 1.509 114 residues pruned to eliminate duplicates Z: 123 73.401 2.195 0.851 0.612 0.951 0.697 CA 1.548 123 residues pruned to eliminate duplicates Z: 162 73.425 2.164 0.770 0.547 0.932 0.571 CA 1.549 162 residues pruned to eliminate duplicates Z: 116 67.806 2.192 0.803 0.584 0.974 0.583 CA 1.515 116 residues pruned to eliminate duplicates Z: 129 68.213 2.182 0.760 0.583 0.922 0.703 CA 1.573 129 residues pruned to eliminate duplicates Z: 144 74.320 2.172 0.775 0.606 0.923 0.650 CA 1.579 144 residues pruned to eliminate duplicates Z: 103 71.045 2.221 0.793 0.610 0.980 0.647 CB 1.623 103 residues pruned to eliminate duplicates Z: 114 67.731 2.203 0.772 0.623 0.929 0.690 CA 1.565 114 residues pruned to eliminate duplicates Z: 122 69.834 2.197 0.792 0.611 0.934 0.653 CA 1.554 122 residues pruned to eliminate duplicates Z: 151 74.541 2.185 0.784 0.593 0.933 0.620 CA 1.531 151 residues pruned to eliminate duplicates Z: 100 59.321 2.177 0.790 0.622 0.919 0.646 CA 1.483 100 residues pruned to eliminate duplicates Z: 29 29.009 2.189 0.710 0.533 0.893 0.607 CA 1.588 29 residues pruned to eliminate duplicates Z: 174 78.049 2.157 0.805 0.573 0.936 0.671 CA 1.516 174 residues pruned to eliminate duplicates Z: 125 75.557 2.194 0.856 0.621 0.952 0.694 CA 1.563 125 residues pruned to eliminate duplicates Z: 115 66.985 2.201 0.748 0.585 0.956 0.728 CA 1.571 115 residues pruned to eliminate duplicates Z: 126 69.763 2.179 0.740 0.592 0.960 0.632 CA 1.569 126 residues pruned to eliminate duplicates Z: 107 54.359 2.112 0.769 0.580 0.915 0.604 CA 1.430 107 residues pruned to eliminate duplicates Z: 116 67.756 2.198 0.765 0.605 0.948 0.687 CA 1.555 116 residues pruned to eliminate duplicates Z: 127 65.166 2.145 0.772 0.604 0.937 0.643 CA 1.478 127 residues pruned to eliminate duplicates Z: 126 65.274 2.176 0.687 0.605 0.928 0.656 CA 1.551 126 residues pruned to eliminate duplicates Z: 75 43.871 2.130 0.710 0.582 0.946 0.635 CA 1.368 75 residues pruned to eliminate duplicates Z: 23 35.299 2.239 0.767 0.768 0.955 0.682 CA 1.572 23 residues pruned to eliminate duplicates Z: 123 69.094 2.191 0.744 0.625 0.959 0.680 CA 1.517 123 residues pruned to eliminate duplicates Z: 172 73.830 2.144 0.721 0.556 0.936 0.596 CB 1.549 172 residues pruned to eliminate duplicates Z: 125 69.287 2.163 0.832 0.606 0.935 0.637 CA 1.517 125 residues pruned to eliminate duplicates Z: 150 77.285 2.177 0.807 0.594 0.940 0.617 CA 1.567 150 residues pruned to eliminate duplicates Z: 152 77.721 2.178 0.782 0.604 0.954 0.695 CA 1.547 152 residues pruned to eliminate duplicates Z: 177 67.457 2.076 0.769 0.530 0.903 0.608 CA 1.489 177 residues pruned to eliminate duplicates Z: 54 35.161 2.098 0.688 0.554 0.943 0.509 CA 1.371 54 residues pruned to eliminate duplicates Z: 32 24.709 2.079 0.754 0.579 0.806 0.581 CA 1.399 32 residues pruned to eliminate duplicates Z: 123 64.499 2.147 0.783 0.580 0.943 0.615 CA 1.499 123 residues pruned to eliminate duplicates Z: 32 34.766 2.188 0.761 0.663 0.903 0.677 CA 1.543 32 residues pruned to eliminate duplicates Z: 138 68.086 2.161 0.781 0.569 0.920 0.635 CA 1.537 138 residues pruned to eliminate duplicates Z: 125 68.443 2.178 0.760 0.588 0.944 0.629 CA 1.561 125 residues pruned to eliminate duplicates Z: 41 33.128 2.135 0.764 0.546 0.900 0.525 CA 1.477 41 residues pruned to eliminate duplicates Z: 135 66.558 2.116 0.767 0.561 0.933 0.545 CA 1.554 135 residues pruned to eliminate duplicates Z: 23 15.766 1.974 0.689 0.439 0.864 0.409 CA 1.244 23 residues pruned to eliminate duplicates Z: 21 14.741 1.971 0.867 0.450 0.700 0.500 CB 1.347 21 residues pruned to eliminate duplicates Z: 23 11.209 1.992 0.376 0.339 0.773 0.500 CB 1.344 23 residues pruned to eliminate duplicates Z: 22 11.246 1.976 0.415 0.484 0.762 0.571 CB 1.171 22 residues pruned to eliminate duplicates Z: 21 14.403 2.059 0.591 0.492 0.800 0.500 CB 1.239 21 residues pruned to eliminate duplicates Z: 22 12.983 1.982 0.515 0.445 0.905 0.429 CA 1.104 22 residues pruned to eliminate duplicates Z: 22 13.893 2.034 0.410 0.468 0.857 0.524 CB 1.273 22 residues pruned to eliminate duplicates Z: 22 14.705 2.000 0.643 0.483 0.762 0.524 CB 1.304 22 residues pruned to eliminate duplicates Z: 29 18.922 2.040 0.698 0.461 0.821 0.536 CA 1.308 29 residues pruned to eliminate duplicates Z: 15 14.259 1.988 0.839 0.549 0.714 0.571 CB 1.391 15 residues pruned to eliminate duplicates Z: 17 16.370 2.146 0.620 0.578 0.812 0.500 CA 1.345 17 residues pruned to eliminate duplicates Z: 20 13.911 2.079 0.434 0.460 0.842 0.421 CA 1.324 20 residues pruned to eliminate duplicates Z: 42 25.414 2.018 0.644 0.568 0.854 0.659 CB 1.312 42 residues pruned to eliminate duplicates Z: 51 23.803 1.986 0.514 0.480 0.880 0.520 CB 1.298 51 residues pruned to eliminate duplicates Z: 41 21.249 2.076 0.581 0.451 0.800 0.575 CA 1.345 41 residues pruned to eliminate duplicates Z: 22 16.113 1.998 0.665 0.451 0.857 0.476 CB 1.296 22 residues pruned to eliminate duplicates Z: 79 41.034 2.064 0.791 0.508 0.885 0.590 CA 1.409 79 residues pruned to eliminate duplicates Z: 29 20.826 2.109 0.570 0.510 0.893 0.536 CA 1.319 29 residues pruned to eliminate duplicates Z: 49 24.435 1.978 0.705 0.473 0.812 0.521 CB 1.323 49 residues pruned to eliminate duplicates Z: 36 26.800 2.030 0.706 0.574 0.914 0.486 CA 1.332 36 residues pruned to eliminate duplicates Z: 30 20.530 2.082 0.657 0.504 0.862 0.379 CA 1.277 30 residues pruned to eliminate duplicates Z: 53 29.635 2.010 0.661 0.518 0.885 0.558 CA 1.367 53 residues pruned to eliminate duplicates Z: 43 26.254 2.020 0.628 0.527 0.881 0.524 CA 1.362 43 residues pruned to eliminate duplicates Z: 29 22.686 2.106 0.721 0.507 0.857 0.500 CA 1.370 29 residues pruned to eliminate duplicates Z: 26 10.460 1.888 0.449 0.318 0.680 0.240 CB 1.375 26 residues pruned to eliminate duplicates Z: 89 39.518 2.062 0.659 0.476 0.886 0.523 CB 1.424 89 residues pruned to eliminate duplicates Z: 34 22.398 2.145 0.617 0.429 0.818 0.273 CA 1.479 34 residues pruned to eliminate duplicates Z: 21 14.976 2.100 0.432 0.374 0.900 0.450 CB 1.416 21 residues pruned to eliminate duplicates Z: 18 23.768 2.208 0.775 0.421 1.000 0.412 CB 1.599 18 residues pruned to eliminate duplicates Z: 57 33.811 2.043 0.719 0.446 0.946 0.571 CA 1.437 57 residues pruned to eliminate duplicates Z: 48 34.573 2.108 0.792 0.448 0.957 0.638 CB 1.470 48 residues pruned to eliminate duplicates Z: 19 21.869 2.164 0.762 0.438 0.944 0.611 CB 1.526 19 residues pruned to eliminate duplicates Z: 19 17.538 2.121 0.551 0.364 0.944 0.444 CA 1.540 19 residues pruned to eliminate duplicates Z: 52 32.970 2.104 0.729 0.433 0.902 0.510 CA 1.508 52 residues pruned to eliminate duplicates Z: 17 18.010 2.186 0.638 0.424 0.875 0.562 CB 1.556 17 residues pruned to eliminate duplicates Z: 17 22.877 2.201 0.788 0.422 1.000 0.500 CB 1.577 17 residues pruned to eliminate duplicates Z: 17 20.465 2.194 0.638 0.443 0.938 0.438 CB 1.609 17 residues pruned to eliminate duplicates Z: 43 34.359 2.139 0.854 0.549 0.881 0.619 CA 1.448 43 residues pruned to eliminate duplicates Z: 73 38.679 2.125 0.703 0.489 0.875 0.556 CB 1.456 73 residues pruned to eliminate duplicates Z: 20 18.150 2.122 0.606 0.414 0.895 0.579 CB 1.493 20 residues pruned to eliminate duplicates Z: 19 19.509 2.167 0.785 0.403 0.833 0.556 CA 1.580 19 residues pruned to eliminate duplicates Z: 16 15.947 2.157 0.604 0.460 0.867 0.533 CA 1.430 16 residues pruned to eliminate duplicates Z: 50 33.243 2.126 0.758 0.459 0.898 0.612 CB 1.475 50 residues pruned to eliminate duplicates Z: 63 37.350 2.128 0.711 0.492 0.855 0.500 CB 1.537 63 residues pruned to eliminate duplicates Z: 85 39.223 2.069 0.677 0.451 0.881 0.512 CB 1.472 85 residues pruned to eliminate duplicates Z: 44 37.068 2.173 0.798 0.512 0.907 0.674 CA 1.577 44 residues pruned to eliminate duplicates Z: 64 42.119 2.105 0.853 0.505 0.921 0.635 CB 1.470 64 residues pruned to eliminate duplicates Z: 14 9.076 2.030 0.510 0.323 0.692 0.538 CB 1.443 Z: 6 4.402 1.598 0.796 0.288 1.000 0.200 CA 0.870 6 residues pruned to eliminate duplicates Z: 41 24.055 2.029 0.565 0.442 0.900 0.475 CB 1.412 55 residues pruned to eliminate duplicates Z: 35 27.199 2.110 0.677 0.505 0.912 0.588 CA 1.438 35 residues pruned to eliminate duplicates Z: 13 11.663 1.969 0.683 0.473 0.833 0.667 CB 1.253 236 residues left after pruning, divided into chains as follows: A: 6 B: 198 C: 12 D: 20 CC for partial structure against native data = 38.30 % ------------------------------------------------------------------------------ Global autotracing cycle 6 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.495, Connect. = 0.741 for dens.mod. cycle 1 = 0.303, Contrast = 0.561, Connect. = 0.765 for dens.mod. cycle 2 = 0.304, Contrast = 0.697, Connect. = 0.803 for dens.mod. cycle 3 = 0.303, Contrast = 0.693, Connect. = 0.803 for dens.mod. cycle 4 = 0.303, Contrast = 0.709, Connect. = 0.805 for dens.mod. cycle 5 = 0.303, Contrast = 0.708, Connect. = 0.805 for dens.mod. cycle 6 = 0.303, Contrast = 0.715, Connect. = 0.807 for dens.mod. cycle 7 = 0.303, Contrast = 0.715, Connect. = 0.808 for dens.mod. cycle 8 = 0.303, Contrast = 0.718, Connect. = 0.808 for dens.mod. cycle 9 = 0.303, Contrast = 0.716, Connect. = 0.809 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.31 - 3.42 - 2.99 - 2.72 - 2.53 - 2.38 - 2.26 - 2.16 - 2.08 - 2.01 0.685 0.717 0.709 0.723 0.698 0.677 0.656 0.626 0.522 0.496 0.835 0.863 0.863 0.886 0.850 0.822 0.810 0.781 0.672 0.639 N 2351 2337 2373 2349 2275 2401 2405 2347 2266 2249 Estimated mean FOM = 0.652 Pseudo-free CC = 66.03 % Best trace (cycle 2 with CC 39.86%) was saved as ./2pn1-2.0-parrot-noncs/2pn1-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 3.9 - FFTs and peak-searches 18.6 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 1008.9 - Tripeptide search 7914.1 - Chain tracing 0.0 - NCS analysis 9.4 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:49:15 Total time: 8955.78 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 149.95 Used memory is bytes: 7835120