++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:53:27 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: ./2gfg-2.1-parrot-noncs/2gfg-2.1-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2gfg-2.1-parrot-noncs/2gfg-2.1-parrot-noncs.ins Phases from ./2gfg-2.1-parrot-noncs/2gfg-2.1-parrot-noncs.phi Native data from ./2gfg-2.1-parrot-noncs/2gfg-2.1-parrot-noncs.hkl Listing output to ./2gfg-2.1-parrot-noncs/2gfg-2.1-parrot-noncs.lst Phases output to ./2gfg-2.1-parrot-noncs/2gfg-2.1-parrot-noncs.phs Poly-Ala trace output to ./2gfg-2.1-parrot-noncs/2gfg-2.1-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 34827 Reflections read from file ./2gfg-2.1-parrot-noncs/2gfg-2.1-parrot-noncs.phi 34827 Reflections read from file ./2gfg-2.1-parrot-noncs/2gfg-2.1-parrot-noncs.hkl 34827 Unique data, highest resolution = 2.120 Angstroms Anisotropic scaling: intensities multiplied by -0.000465h^2 -0.000132k^2 +0.000057l^2 +0.000000kl +0.000000hl +0.000000hk 49 Reflections with d > 2.320 and 0 in range 2.320 > d > 2.120 added Density sharpening factor set to 0.57 Fourier grid = 64 x 128 x 66 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.676 = 0.130, Contrast = 0.068, Connect. = 0.629 for dens.mod. cycle 1 = 0.141, Contrast = 0.167, Connect. = 0.627 for dens.mod. cycle 2 = 0.156, Contrast = 0.240, Connect. = 0.676 for dens.mod. cycle 3 = 0.172, Contrast = 0.289, Connect. = 0.695 for dens.mod. cycle 4 = 0.188, Contrast = 0.317, Connect. = 0.701 for dens.mod. cycle 5 = 0.204, Contrast = 0.337, Connect. = 0.703 for dens.mod. cycle 6 = 0.221, Contrast = 0.354, Connect. = 0.704 for dens.mod. cycle 7 = 0.236, Contrast = 0.366, Connect. = 0.702 for dens.mod. cycle 8 = 0.252, Contrast = 0.382, Connect. = 0.704 for dens.mod. cycle 9 = 0.266, Contrast = 0.393, Connect. = 0.704 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2881 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 549 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 12.299 1.635 0.299 0.878 1.000 0.818 CB 1.267 B: 8 6.211 1.692 0.590 0.595 0.571 0.571 CB 1.396 8 residues pruned to eliminate duplicates C: 9 5.849 1.563 0.484 0.463 1.000 0.625 CB 0.926 D: 9 6.999 1.493 0.414 0.737 1.000 0.750 CB 0.948 E: 9 4.001 1.356 0.421 0.205 1.000 0.250 N 1.042 F: 9 11.892 1.593 0.698 0.827 1.000 0.750 CB 1.171 5 residues pruned to eliminate duplicates G: 10 7.592 1.471 0.399 0.738 0.889 0.556 O 1.117 H: 7 3.127 1.497 0.264 0.336 0.833 0.500 CA 0.968 I: 7 3.413 1.633 -0.259 0.713 0.833 0.667 CB 1.138 J: 7 2.836 1.398 0.164 0.425 0.833 0.333 N 0.923 K: 6 3.481 1.293 0.419 0.435 1.000 0.600 O 0.907 L: 11 13.384 1.486 0.697 0.808 1.000 0.600 N 1.283 10 residues pruned to eliminate duplicates M: 6 8.647 1.513 0.748 0.802 1.000 0.800 N 1.123 6 1.974 1.316 0.327 0.100 0.800 0.400 N 1.053 ? N: 6 2.786 1.297 0.537 0.497 0.800 0.600 CB 0.784 O: 7 2.239 1.561 -0.162 0.586 0.833 0.500 CB 0.772 P: 6 2.036 1.488 0.258 0.448 1.000 0.600 CB 0.513 Q: 8 6.582 1.445 0.492 0.866 0.857 0.857 CB 0.986 R: 8 3.012 1.461 0.347 0.443 0.714 0.143 CB 0.859 S: 9 3.770 1.295 0.764 0.439 0.750 0.500 O 0.829 T: 11 7.539 1.603 0.533 0.557 0.900 0.800 CB 1.019 U: 10 3.613 1.343 0.478 0.382 0.667 0.556 CB 1.032 10 residues pruned to eliminate duplicates V: 9 8.655 1.516 0.261 0.854 1.000 0.625 CB 1.183 9 residues pruned to eliminate duplicates W: 8 2.603 1.343 0.444 0.430 0.857 0.429 N 0.636 X: 8 4.118 1.513 0.107 0.396 0.857 0.429 CB 1.210 Y: 7 3.948 1.359 0.006 0.515 1.000 0.833 CA 1.162 Z: 6 3.331 1.539 0.415 0.416 0.800 0.600 CB 0.933 Z: 7 3.601 1.476 0.404 0.268 1.000 0.333 CB 0.925 Z: 9 11.082 1.538 0.776 0.807 1.000 0.750 CB 1.097 7 residues pruned to eliminate duplicates 6 1.803 1.287 0.844 0.278 0.600 0.600 CB 0.727 ? Z: 6 3.129 1.290 0.731 0.293 0.800 0.600 C 0.988 Z: 6 2.739 1.309 0.160 0.615 0.800 0.600 N 0.904 Z: 7 5.374 1.380 0.561 0.797 1.000 0.833 CB 0.785 7 residues pruned to eliminate duplicates Z: 7 4.891 1.415 0.527 0.653 1.000 0.667 CB 0.801 Z: 6 3.412 1.388 0.403 0.464 0.800 0.400 CB 1.016 Z: 6 2.498 1.213 0.756 0.667 1.000 0.800 N 0.449 Z: 6 3.720 1.381 0.278 0.410 1.000 0.800 N 1.036 Z: 12 11.252 1.558 0.626 0.826 0.909 0.545 N 1.111 12 residues pruned to eliminate duplicates Z: 8 6.098 1.635 0.284 0.811 0.857 0.571 CB 0.978 8 residues pruned to eliminate duplicates Z: 8 2.946 1.338 0.202 0.628 0.714 0.571 CB 0.859 Z: 7 3.660 1.454 0.228 0.414 0.833 0.500 CB 1.098 Z: 7 4.105 1.496 0.348 0.429 0.833 0.500 CB 1.073 6 1.503 1.357 -0.141 0.392 0.600 0.600 O 1.077 ? Z: 9 4.115 1.375 0.333 0.321 0.875 0.500 N 1.105 Z: 10 9.487 1.536 0.399 0.859 1.000 0.889 CB 1.083 12 residues pruned to eliminate duplicates 6 1.189 1.470 0.213 0.294 0.600 0.400 CB 0.626 ? Z: 14 3.891 1.378 0.198 0.278 0.846 0.538 CB 0.994 12 residues pruned to eliminate duplicates Z: 7 2.263 1.273 0.494 0.160 0.833 0.667 CA 0.883 Z: 6 2.151 1.509 0.110 0.300 0.600 0.400 CB 1.197 Z: 6 2.967 1.234 0.144 0.695 1.000 0.600 CB 0.786 6 0.995 1.392 -0.175 0.416 1.000 0.400 CB 0.423 ? Z: 7 3.865 1.355 0.181 0.620 0.833 0.333 CB 1.056 Z: 6 3.840 1.369 0.364 0.799 0.800 0.600 C 0.885 Z: 6 3.791 1.515 0.200 0.657 0.800 0.800 CB 1.008 Z: 6 4.581 1.327 0.212 0.506 1.000 0.600 N 1.266 Z: 7 2.555 1.376 -0.109 0.359 1.000 0.500 O 0.990 6 1.558 1.004 0.290 0.693 0.800 0.600 C 0.564 ? Z: 11 5.882 1.550 0.647 0.424 0.900 0.600 CB 0.876 11 residues pruned to eliminate duplicates Z: 6 3.095 1.205 0.705 0.576 0.800 0.400 CA 0.782 8 1.013 1.264 0.172 0.079 0.714 0.286 CB 0.626 ? 7 1.183 1.278 0.046 0.386 0.667 0.333 N 0.612 ? Z: 6 2.475 1.223 0.610 0.391 0.800 0.400 CB 0.788 14 1.831 1.274 0.561 0.105 0.615 0.154 N 0.686 ? Z: 6 3.952 1.331 0.353 0.484 1.000 0.600 O 0.998 Z: 9 2.072 1.243 0.107 0.299 0.875 0.625 CB 0.761 Z: 8 3.374 1.376 0.074 0.725 1.000 0.571 CB 0.704 Z: 8 2.809 1.340 0.502 0.212 0.714 0.571 CB 1.037 Z: 8 3.044 1.318 0.498 0.525 0.857 0.429 CB 0.663 Z: 7 8.234 1.503 0.629 0.641 1.000 0.833 O 1.202 Z: 8 4.576 1.427 0.246 0.755 0.857 0.571 CB 0.904 6 residues pruned to eliminate duplicates Z: 7 2.630 1.515 0.202 0.759 0.833 0.333 CB 0.562 11 residues pruned to eliminate duplicates Z: 7 4.205 1.456 0.210 0.625 1.000 0.667 CB 0.866 7 residues pruned to eliminate duplicates 6 1.509 1.346 -0.189 0.309 1.000 0.400 CB 0.764 ? Z: 7 3.754 1.491 0.116 0.606 0.833 0.667 CB 0.999 Z: 6 6.756 1.358 0.793 0.609 1.000 0.600 CB 1.119 Z: 7 3.012 1.348 0.708 0.334 0.833 0.333 CB 0.768 Z: 7 4.222 1.331 0.434 0.554 0.833 0.500 CB 1.029 Z: 7 2.304 1.369 0.540 0.114 0.833 0.500 C 0.872 Z: 11 5.153 1.324 0.484 0.502 0.900 0.400 CB 0.920 Z: 9 2.087 1.329 0.288 0.257 0.625 0.250 CB 0.912 Z: 6 4.707 1.457 0.460 0.764 0.800 0.600 O 0.978 7 1.274 1.531 -0.061 0.253 0.500 0.500 CB 0.960 ? 6 1.931 1.118 0.709 0.482 0.800 0.400 CB 0.575 ? 183 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 9 D: 16 E: 7 F: 8 G: 8 H: 11 I: 6 J: 7 K: 6 L: 13 M: 10 N: 15 O: 7 P: 6 Q: 6 R: 7 S: 8 T: 11 U: 6 CC for partial structure against native data = 11.81 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.401, Connect. = 0.633 for dens.mod. cycle 1 = 0.300, Contrast = 0.445, Connect. = 0.631 for dens.mod. cycle 2 = 0.300, Contrast = 0.484, Connect. = 0.668 for dens.mod. cycle 3 = 0.300, Contrast = 0.495, Connect. = 0.682 for dens.mod. cycle 4 = 0.300, Contrast = 0.503, Connect. = 0.692 for dens.mod. cycle 5 = 0.300, Contrast = 0.510, Connect. = 0.699 for dens.mod. cycle 6 = 0.300, Contrast = 0.519, Connect. = 0.706 for dens.mod. cycle 7 = 0.300, Contrast = 0.524, Connect. = 0.712 for dens.mod. cycle 8 = 0.300, Contrast = 0.527, Connect. = 0.716 for dens.mod. cycle 9 = 0.300, Contrast = 0.529, Connect. = 0.719 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2760 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 510 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 34.328 2.365 0.604 0.894 0.933 0.800 CB 1.796 B: 11 14.901 2.144 0.533 0.634 0.800 0.500 CA 1.579 C: 7 12.614 2.256 0.360 0.633 0.833 0.667 CB 1.777 D: 17 26.277 2.241 0.447 0.829 0.938 0.812 CA 1.627 17 residues pruned to eliminate duplicates E: 7 14.067 2.214 0.621 0.675 0.833 0.833 CB 1.635 7 residues pruned to eliminate duplicates F: 11 21.258 2.163 0.521 0.839 1.000 0.600 CB 1.526 G: 11 22.777 2.176 0.509 0.812 1.000 0.600 CB 1.672 11 residues pruned to eliminate duplicates H: 13 19.911 2.122 0.491 0.762 0.833 0.667 CA 1.727 11 residues pruned to eliminate duplicates I: 11 20.724 2.283 0.438 0.811 0.900 0.700 CB 1.691 11 residues pruned to eliminate duplicates J: 11 28.772 2.146 0.661 0.862 1.000 0.600 CB 1.874 11 residues pruned to eliminate duplicates K: 12 22.202 2.014 0.707 0.883 1.000 0.727 CB 1.407 12 residues pruned to eliminate duplicates L: 16 43.388 2.345 0.872 0.833 1.000 0.733 CA 1.914 16 residues pruned to eliminate duplicates M: 8 14.050 2.221 0.347 0.760 0.857 0.429 N 1.644 8 residues pruned to eliminate duplicates N: 13 24.125 2.109 0.719 0.755 0.917 0.750 CB 1.670 13 residues pruned to eliminate duplicates O: 17 33.932 2.289 0.666 0.880 0.938 0.812 CB 1.719 17 residues pruned to eliminate duplicates P: 7 8.346 1.931 0.430 0.458 0.833 0.667 N 1.545 Q: 17 24.299 2.248 0.162 0.874 1.000 0.812 CB 1.693 17 residues pruned to eliminate duplicates R: 15 23.967 2.012 0.713 0.842 1.000 0.643 CA 1.385 16 residues pruned to eliminate duplicates S: 10 15.026 1.846 0.699 0.658 1.000 0.556 CA 1.378 T: 17 37.340 2.248 0.718 0.869 1.000 0.688 CA 1.766 17 residues pruned to eliminate duplicates U: 11 27.770 2.151 0.589 0.896 1.000 0.900 CA 1.841 11 residues pruned to eliminate duplicates V: 8 5.944 1.908 0.532 0.399 0.571 0.429 CA 1.497 W: 6 9.246 1.971 0.150 0.884 0.800 0.800 CA 1.647 6 residues pruned to eliminate duplicates X: 17 27.767 2.269 0.484 0.857 0.938 0.812 CB 1.620 16 residues pruned to eliminate duplicates Y: 16 15.454 2.042 0.444 0.480 0.867 0.600 CB 1.594 Z: 7 16.206 2.047 0.711 0.795 1.000 0.833 CA 1.459 7 residues pruned to eliminate duplicates Z: 11 18.941 2.170 0.589 0.493 1.000 0.700 N 1.748 10 residues pruned to eliminate duplicates Z: 8 9.961 1.764 0.384 0.619 1.000 0.571 CB 1.378 Z: 16 25.927 2.277 0.508 0.798 0.933 0.933 CA 1.609 16 residues pruned to eliminate duplicates Z: 9 13.322 1.869 0.750 0.597 0.875 0.625 CA 1.501 Z: 17 29.234 2.251 0.607 0.873 0.938 0.688 CB 1.569 17 residues pruned to eliminate duplicates Z: 7 7.193 2.044 0.006 0.510 0.833 0.500 CB 1.696 7 residues pruned to eliminate duplicates Z: 17 14.958 2.087 0.501 0.415 0.812 0.562 CB 1.607 17 residues pruned to eliminate duplicates Z: 8 10.755 2.010 0.319 0.516 0.857 0.571 CB 1.761 Z: 7 10.276 1.879 0.301 0.631 1.000 1.000 CA 1.517 5 residues pruned to eliminate duplicates Z: 15 12.671 1.865 0.427 0.518 0.857 0.643 CB 1.458 15 residues pruned to eliminate duplicates Z: 14 22.757 2.113 0.576 0.892 1.000 0.769 CA 1.362 12 residues pruned to eliminate duplicates Z: 16 33.276 2.353 0.564 0.851 0.933 0.667 CB 1.852 16 residues pruned to eliminate duplicates Z: 9 10.895 1.918 0.532 0.532 0.875 0.625 N 1.451 8 residues pruned to eliminate duplicates Z: 15 42.241 2.412 0.800 0.880 1.000 0.643 CB 1.883 16 residues pruned to eliminate duplicates Z: 11 28.679 2.146 0.810 0.857 1.000 0.700 CB 1.721 11 residues pruned to eliminate duplicates Z: 12 26.888 2.219 0.506 0.849 1.000 0.727 CA 1.798 14 residues pruned to eliminate duplicates Z: 10 8.198 1.975 0.397 0.478 0.667 0.667 CB 1.518 7 residues pruned to eliminate duplicates Z: 15 6.090 1.949 0.079 0.258 0.643 0.571 CB 1.588 15 residues pruned to eliminate duplicates Z: 9 9.256 2.015 0.221 0.498 0.875 0.500 N 1.522 9 residues pruned to eliminate duplicates Z: 8 9.447 1.736 0.348 0.649 1.000 0.571 CA 1.329 8 residues pruned to eliminate duplicates Z: 12 9.019 1.750 0.583 0.374 0.909 0.636 CB 1.235 21 residues pruned to eliminate duplicates Z: 12 24.738 2.016 0.589 0.884 1.000 0.727 CA 1.682 12 residues pruned to eliminate duplicates Z: 6 5.846 1.706 0.109 0.467 1.000 0.600 O 1.428 Z: 10 4.421 1.648 -0.018 0.592 1.000 0.889 CB 0.834 Z: 17 33.948 2.269 0.596 0.859 1.000 0.625 CB 1.726 17 residues pruned to eliminate duplicates Z: 17 27.494 2.266 0.398 0.865 0.938 0.750 CA 1.696 17 residues pruned to eliminate duplicates Z: 11 7.190 1.640 0.478 0.681 0.700 0.500 CB 1.134 Z: 12 8.161 1.700 0.545 0.582 0.818 0.727 CB 1.058 12 residues pruned to eliminate duplicates Z: 10 26.075 2.202 0.640 0.886 1.000 0.889 CA 1.736 10 residues pruned to eliminate duplicates Z: 8 4.998 1.763 -0.043 0.687 1.000 0.714 CB 0.943 10 residues pruned to eliminate duplicates Z: 8 6.889 1.707 0.596 0.763 1.000 0.857 CB 0.757 8 residues pruned to eliminate duplicates Z: 7 7.419 1.663 0.555 0.548 0.833 0.500 O 1.341 Z: 15 18.367 2.210 0.442 0.460 0.857 0.714 CB 1.873 15 residues pruned to eliminate duplicates Z: 11 15.157 2.097 0.506 0.448 1.000 0.600 CB 1.600 11 residues pruned to eliminate duplicates Z: 17 21.656 2.134 0.476 0.500 0.938 0.688 CB 1.833 19 residues pruned to eliminate duplicates Z: 7 5.986 1.747 0.705 0.426 0.833 0.667 CA 1.063 Z: 11 20.100 2.171 0.229 0.872 1.000 0.900 CB 1.736 11 residues pruned to eliminate duplicates Z: 12 12.930 1.976 0.566 0.798 0.727 0.455 CB 1.334 12 residues pruned to eliminate duplicates Z: 7 6.036 2.081 0.145 0.416 0.833 0.500 CB 1.355 7 residues pruned to eliminate duplicates Z: 11 3.806 1.546 0.161 0.328 0.800 0.600 CB 1.013 Z: 6 5.231 1.738 -0.071 0.596 1.000 0.800 CA 1.321 6 residues pruned to eliminate duplicates Z: 17 42.736 2.276 1.109 0.889 0.938 0.750 CB 1.710 17 residues pruned to eliminate duplicates Z: 11 14.872 1.794 0.677 0.634 1.000 0.700 CB 1.378 10 residues pruned to eliminate duplicates Z: 12 22.045 2.062 0.502 0.837 1.000 0.727 CB 1.605 12 residues pruned to eliminate duplicates Z: 7 8.319 2.065 0.590 0.446 0.667 0.500 CB 1.640 Z: 8 4.148 1.570 0.713 0.297 0.714 0.286 C 1.024 Z: 10 9.783 1.860 0.195 0.505 0.889 0.778 CB 1.642 10 residues pruned to eliminate duplicates Z: 8 2.833 1.707 -0.048 0.401 0.714 0.429 N 1.023 Z: 17 31.530 2.237 0.737 0.842 0.938 0.812 CB 1.612 17 residues pruned to eliminate duplicates Z: 6 4.915 1.772 0.101 0.859 1.000 0.800 CB 0.830 6 residues pruned to eliminate duplicates Z: 18 19.758 2.079 0.559 0.452 0.882 0.647 CB 1.760 18 residues pruned to eliminate duplicates Z: 11 4.243 1.648 0.476 0.262 0.700 0.500 CB 1.034 Z: 17 17.059 1.905 0.551 0.683 0.875 0.750 CB 1.394 14 residues pruned to eliminate duplicates Z: 17 9.761 1.703 0.507 0.436 0.812 0.562 CB 1.251 15 residues pruned to eliminate duplicates Z: 9 3.597 1.676 -0.112 0.696 0.875 0.750 CB 0.817 9 residues pruned to eliminate duplicates Z: 18 19.769 2.045 0.598 0.620 0.824 0.647 CB 1.590 18 residues pruned to eliminate duplicates Z: 19 15.879 2.024 0.295 0.440 0.889 0.611 N 1.708 19 residues pruned to eliminate duplicates Z: 6 6.667 1.961 -0.170 0.787 1.000 1.000 CB 1.423 Z: 9 2.517 1.397 0.251 0.180 0.875 0.375 N 0.856 6 1.468 1.247 0.012 0.397 0.800 0.600 CB 0.724 ? Z: 14 7.287 1.603 0.618 0.454 0.846 0.538 CB 0.966 8 residues pruned to eliminate duplicates Z: 19 25.129 2.118 0.560 0.612 1.000 0.778 CB 1.613 19 residues pruned to eliminate duplicates Z: 6 6.426 1.578 0.775 0.563 0.800 0.400 N 1.207 Z: 6 3.062 1.673 -0.058 0.298 0.800 0.600 CB 1.361 Z: 16 10.425 2.007 0.593 0.343 0.733 0.600 CB 1.363 16 residues pruned to eliminate duplicates Z: 10 12.864 1.995 0.733 0.625 0.889 0.556 CB 1.240 10 residues pruned to eliminate duplicates Z: 6 4.465 1.802 0.171 0.446 0.800 0.600 CB 1.251 5 residues pruned to eliminate duplicates Z: 10 12.518 1.861 0.698 0.560 0.889 0.778 CB 1.402 8 residues pruned to eliminate duplicates Z: 7 5.252 1.723 0.211 0.436 0.833 0.667 O 1.317 Z: 8 6.255 1.386 0.188 0.849 1.000 0.857 O 1.064 Z: 10 6.408 1.677 0.815 0.807 0.667 0.444 N 0.805 6 1.219 1.750 0.138 0.425 0.600 0.600 CB 0.493 ? Z: 12 11.471 1.683 0.557 0.656 1.000 0.636 CB 1.142 12 residues pruned to eliminate duplicates Z: 9 3.269 1.343 0.113 0.342 0.875 0.500 CB 1.049 6 1.249 1.851 -0.030 0.507 0.600 0.600 N 0.515 ? Z: 10 18.733 2.225 0.550 0.797 1.000 0.667 CB 1.396 10 residues pruned to eliminate duplicates Z: 9 16.587 2.171 0.829 0.592 0.875 0.875 CA 1.545 9 residues pruned to eliminate duplicates Z: 10 9.127 1.464 0.423 0.830 1.000 0.889 CB 1.098 Z: 10 4.414 1.652 0.416 0.515 0.667 0.444 CB 0.929 Z: 6 2.803 1.467 0.576 0.322 0.800 0.400 CB 0.825 Z: 7 3.645 1.468 0.393 0.371 0.667 0.667 CA 1.253 Z: 6 2.881 1.629 0.087 0.719 0.800 0.400 CB 0.747 Z: 9 8.760 1.976 0.441 0.460 0.875 0.500 CB 1.295 8 residues pruned to eliminate duplicates Z: 8 7.102 1.844 -0.015 0.555 0.857 0.714 O 1.635 8 residues pruned to eliminate duplicates Z: 6 3.643 1.260 1.041 0.334 1.000 0.600 N 0.759 Z: 6 3.955 1.501 0.634 0.675 0.600 0.600 CA 1.023 Z: 6 3.682 1.471 0.327 0.504 0.800 0.400 CA 1.051 Z: 8 6.646 1.735 -0.033 0.702 0.857 0.286 N 1.453 10 residues pruned to eliminate duplicates Z: 6 3.851 1.323 0.603 0.579 1.000 0.600 CB 0.753 Z: 9 14.108 1.997 0.274 0.892 1.000 0.875 CA 1.409 9 residues pruned to eliminate duplicates Z: 10 3.150 1.259 0.397 0.318 0.889 0.333 CB 0.821 Z: 7 11.159 1.933 0.241 0.814 1.000 0.667 N 1.446 7 residues pruned to eliminate duplicates Z: 10 3.376 1.499 0.345 0.359 0.778 0.333 CB 0.835 Z: 12 5.167 1.597 0.085 0.500 0.909 0.545 CB 0.989 Z: 9 10.226 1.425 0.477 0.891 1.000 0.875 O 1.235 15 residues pruned to eliminate duplicates Z: 6 2.001 1.548 0.226 0.694 1.000 0.600 CB 0.395 Z: 7 8.928 1.797 0.559 0.684 1.000 0.833 CB 1.099 7 residues pruned to eliminate duplicates Z: 6 3.839 1.543 0.360 0.444 0.800 0.400 N 1.084 Z: 8 11.621 1.927 0.449 0.716 0.857 0.714 N 1.508 8 residues pruned to eliminate duplicates Z: 9 6.755 1.759 0.385 0.595 0.875 0.500 N 1.023 Z: 6 3.652 1.685 0.054 0.483 0.800 0.400 N 1.169 6 residues pruned to eliminate duplicates Z: 8 5.646 1.594 0.253 0.704 0.857 0.714 CB 1.036 Z: 7 4.533 1.372 0.255 0.485 1.000 0.667 CB 1.090 Z: 19 11.850 1.928 0.545 0.499 0.667 0.278 CB 1.407 19 residues pruned to eliminate duplicates Z: 8 5.139 1.644 0.254 0.461 0.714 0.429 CA 1.372 6 residues pruned to eliminate duplicates Z: 11 3.722 1.469 0.725 0.380 0.700 0.500 CB 0.754 11 residues pruned to eliminate duplicates Z: 10 9.580 1.819 0.438 0.692 1.000 0.556 CB 1.024 10 residues pruned to eliminate duplicates Z: 8 3.357 1.458 0.433 0.277 0.857 0.714 CB 0.912 Z: 10 5.697 1.742 0.037 0.512 0.889 0.667 CB 1.169 Z: 10 9.065 1.766 0.427 0.506 0.889 0.778 CA 1.340 Z: 10 8.712 1.424 0.306 0.868 1.000 0.778 CA 1.141 10 residues pruned to eliminate duplicates Z: 8 9.753 1.819 0.491 0.635 1.000 0.857 CB 1.197 Z: 6 4.671 1.346 0.450 0.563 1.000 0.600 O 1.007 Z: 8 10.479 1.853 0.368 0.679 0.857 0.857 CB 1.547 19 residues pruned to eliminate duplicates 6 0.733 1.377 0.001 0.296 0.600 0.600 CB 0.499 ? Z: 16 13.238 1.893 0.501 0.444 0.867 0.667 CB 1.470 16 residues pruned to eliminate duplicates Z: 7 5.683 1.370 0.622 0.531 0.833 0.667 O 1.215 Z: 10 6.561 1.626 0.302 0.554 0.889 0.556 CB 1.102 10 residues pruned to eliminate duplicates Z: 7 4.832 1.446 0.382 0.797 1.000 0.833 CB 0.761 7 residues pruned to eliminate duplicates Z: 6 4.002 1.619 0.691 0.297 1.000 0.800 C 0.820 Z: 10 6.877 1.696 0.626 0.694 0.667 0.444 CB 1.044 10 residues pruned to eliminate duplicates Z: 9 8.263 1.422 0.561 0.813 1.000 0.500 CA 1.002 9 residues pruned to eliminate duplicates Z: 7 3.187 1.786 0.090 0.364 0.833 0.500 CB 0.929 7 residues pruned to eliminate duplicates 6 1.915 1.233 0.310 0.295 0.600 0.600 CB 1.112 ? Z: 10 6.380 1.669 0.299 0.433 0.778 0.333 O 1.353 10 residues pruned to eliminate duplicates Z: 8 6.087 1.636 0.421 0.596 0.857 0.857 CB 1.054 Z: 6 4.712 1.428 0.942 0.409 1.000 0.600 CB 0.836 Z: 8 6.922 1.798 0.258 0.507 0.857 0.429 CA 1.339 8 residues pruned to eliminate duplicates Z: 15 19.143 2.009 0.598 0.618 0.857 0.714 CB 1.663 15 residues pruned to eliminate duplicates Z: 12 5.401 1.476 0.255 0.402 0.909 0.545 CB 1.072 11 residues pruned to eliminate duplicates Z: 13 4.294 1.626 0.261 0.438 0.667 0.333 CB 0.967 12 residues pruned to eliminate duplicates Z: 7 6.567 1.620 0.000 0.757 1.000 0.667 N 1.316 Z: 8 3.062 1.474 0.097 0.316 0.714 0.286 N 1.229 Z: 7 3.311 1.319 0.830 0.324 0.667 0.333 C 1.019 Z: 8 3.450 1.771 0.190 0.362 0.571 0.286 CB 1.256 14 residues pruned to eliminate duplicates Z: 7 8.283 1.870 0.325 0.649 1.000 0.667 CB 1.188 Z: 6 4.643 1.747 0.484 0.621 0.800 0.600 O 0.893 6 residues pruned to eliminate duplicates Z: 7 5.058 1.413 0.603 0.543 1.000 0.500 CB 0.874 Z: 8 8.899 1.686 0.479 0.668 1.000 1.000 CB 1.155 Z: 12 10.216 1.736 0.372 0.416 1.000 0.636 O 1.412 12 residues pruned to eliminate duplicates Z: 8 2.877 1.299 0.526 0.274 0.857 0.571 N 0.827 Z: 15 22.812 2.008 0.638 0.770 1.000 0.714 CA 1.459 26 residues pruned to eliminate duplicates Z: 7 3.721 1.413 0.089 0.538 0.833 0.667 CB 1.141 Using tripeptides from previous cycle as seeds Z: 6 5.887 1.605 1.009 0.279 1.000 0.800 N 1.047 6 residues pruned to eliminate duplicates Z: 6 4.949 1.797 0.364 0.421 0.800 0.600 CA 1.226 5 residues pruned to eliminate duplicates Z: 6 8.155 1.886 0.404 0.462 1.000 0.600 O 1.432 6 residues pruned to eliminate duplicates Z: 8 10.585 2.176 0.404 0.601 0.857 0.714 CB 1.387 8 residues pruned to eliminate duplicates Z: 9 10.302 2.121 0.212 0.607 0.875 0.625 CB 1.463 9 residues pruned to eliminate duplicates Z: 6 4.061 1.806 0.405 0.706 0.400 0.200 N 1.483 6 residues pruned to eliminate duplicates Z: 17 29.885 2.355 0.584 0.776 0.875 0.812 CB 1.794 17 residues pruned to eliminate duplicates Z: 16 28.304 2.378 0.464 0.762 0.933 0.933 CA 1.783 16 residues pruned to eliminate duplicates Z: 20 26.878 2.185 0.471 0.692 0.947 0.842 CA 1.699 20 residues pruned to eliminate duplicates Z: 20 25.627 2.142 0.466 0.682 0.895 0.737 CB 1.770 20 residues pruned to eliminate duplicates Z: 16 28.034 2.385 0.348 0.804 0.933 0.800 CA 1.849 16 residues pruned to eliminate duplicates Z: 18 28.871 2.278 0.564 0.754 0.882 0.529 CA 1.776 18 residues pruned to eliminate duplicates Z: 17 28.539 2.326 0.609 0.746 0.938 0.750 CB 1.632 17 residues pruned to eliminate duplicates Z: 19 27.113 2.194 0.535 0.715 0.944 0.778 CB 1.653 19 residues pruned to eliminate duplicates Z: 19 26.117 2.222 0.317 0.771 0.944 0.833 CB 1.753 19 residues pruned to eliminate duplicates Z: 14 21.542 2.255 0.401 0.763 0.923 0.769 CA 1.621 14 residues pruned to eliminate duplicates Z: 16 28.780 2.415 0.340 0.814 0.933 0.867 CA 1.873 16 residues pruned to eliminate duplicates Z: 16 23.217 2.360 0.253 0.806 0.933 0.867 CB 1.663 16 residues pruned to eliminate duplicates Z: 19 27.186 2.192 0.406 0.748 0.944 0.778 CA 1.765 19 residues pruned to eliminate duplicates Z: 8 3.572 1.298 0.230 0.494 1.000 0.429 CA 0.851 Z: 7 8.999 1.776 0.415 0.777 0.833 0.667 O 1.374 6 residues pruned to eliminate duplicates Z: 7 6.053 1.742 0.043 0.683 0.833 0.667 N 1.379 7 residues pruned to eliminate duplicates Z: 10 6.162 1.590 0.268 0.498 0.889 0.556 O 1.148 10 residues pruned to eliminate duplicates Z: 7 3.960 1.707 -0.187 0.715 0.833 0.833 CA 1.151 7 residues pruned to eliminate duplicates Z: 7 3.864 1.735 -0.220 0.693 0.833 0.667 CA 1.174 7 residues pruned to eliminate duplicates Z: 9 10.594 1.916 0.393 0.435 0.875 0.625 CA 1.716 9 residues pruned to eliminate duplicates Z: 9 7.242 1.882 0.483 0.412 0.750 0.500 N 1.341 9 residues pruned to eliminate duplicates Z: 7 12.536 2.165 0.353 0.526 1.000 0.667 N 1.702 7 residues pruned to eliminate duplicates Z: 16 9.566 1.947 0.505 0.354 0.800 0.400 CB 1.234 9 residues pruned to eliminate duplicates Z: 6 2.733 1.582 0.534 0.324 1.000 0.600 N 0.611 6 residues pruned to eliminate duplicates Z: 15 10.415 1.678 0.526 0.482 0.786 0.429 CB 1.409 15 residues pruned to eliminate duplicates Z: 14 11.254 1.732 0.495 0.602 0.846 0.538 CA 1.294 22 residues pruned to eliminate duplicates Z: 12 10.443 1.774 0.496 0.510 0.818 0.636 N 1.436 12 residues pruned to eliminate duplicates Z: 18 9.768 1.721 0.567 0.478 0.824 0.471 CB 1.091 18 residues pruned to eliminate duplicates Z: 13 8.196 1.662 0.762 0.351 0.833 0.583 CB 1.139 13 residues pruned to eliminate duplicates Z: 12 10.075 1.812 0.631 0.452 0.818 0.455 CB 1.319 12 residues pruned to eliminate duplicates Z: 11 11.989 1.885 0.690 0.493 0.900 0.500 CB 1.332 11 residues pruned to eliminate duplicates Z: 12 12.170 1.871 0.763 0.489 0.818 0.636 CB 1.375 12 residues pruned to eliminate duplicates Z: 12 10.493 1.835 0.549 0.447 0.818 0.727 CA 1.435 12 residues pruned to eliminate duplicates Z: 11 13.577 1.959 0.778 0.541 0.900 0.800 CB 1.315 11 residues pruned to eliminate duplicates Z: 7 3.697 1.603 0.322 0.402 0.667 0.500 O 1.185 Z: 8 6.110 1.327 0.661 0.628 0.857 0.571 N 1.084 Z: 15 23.471 2.048 0.864 0.823 0.929 0.643 CA 1.337 22 residues pruned to eliminate duplicates Z: 12 28.520 2.208 0.672 0.828 1.000 0.636 CA 1.754 12 residues pruned to eliminate duplicates Z: 12 20.139 2.131 0.538 0.797 1.000 0.545 CA 1.428 12 residues pruned to eliminate duplicates Z: 13 18.767 2.137 0.496 0.609 1.000 0.833 CB 1.528 13 residues pruned to eliminate duplicates Z: 15 21.353 2.034 0.716 0.617 0.929 0.714 CA 1.577 11 residues pruned to eliminate duplicates Z: 13 19.235 2.061 0.490 0.760 0.917 0.750 CA 1.567 13 residues pruned to eliminate duplicates Z: 14 19.820 2.124 0.701 0.566 0.923 0.615 CA 1.546 14 residues pruned to eliminate duplicates Z: 14 25.247 2.162 0.965 0.595 0.923 0.462 CB 1.630 18 residues pruned to eliminate duplicates Z: 13 29.086 2.174 0.893 0.852 1.000 0.583 CB 1.509 10 residues pruned to eliminate duplicates Z: 13 24.001 2.181 0.524 0.821 1.000 0.583 CB 1.579 13 residues pruned to eliminate duplicates Z: 32 27.738 2.035 0.508 0.568 0.935 0.677 CB 1.626 32 residues pruned to eliminate duplicates Z: 12 27.111 2.041 0.775 0.819 1.000 0.636 CB 1.710 12 residues pruned to eliminate duplicates Z: 29 29.846 2.132 0.496 0.626 0.929 0.643 CB 1.690 29 residues pruned to eliminate duplicates Z: 12 15.083 2.144 0.403 0.695 0.818 0.636 CB 1.547 12 residues pruned to eliminate duplicates Z: 12 21.800 2.176 0.673 0.750 0.909 0.727 CB 1.589 12 residues pruned to eliminate duplicates Z: 29 29.890 2.138 0.494 0.627 0.964 0.679 CB 1.628 29 residues pruned to eliminate duplicates Z: 12 23.213 2.025 0.817 0.743 0.909 0.545 CB 1.682 12 residues pruned to eliminate duplicates Z: 29 26.110 2.084 0.610 0.604 0.893 0.500 CB 1.492 29 residues pruned to eliminate duplicates Z: 15 17.613 2.202 0.243 0.475 0.929 0.714 N 1.899 15 residues pruned to eliminate duplicates Z: 15 16.414 2.220 0.585 0.407 0.786 0.643 N 1.750 15 residues pruned to eliminate duplicates Z: 13 18.134 1.971 0.611 0.497 1.000 0.833 CB 1.653 13 residues pruned to eliminate duplicates Z: 29 20.507 1.972 0.463 0.496 0.893 0.714 CB 1.511 29 residues pruned to eliminate duplicates Z: 18 20.358 2.112 0.552 0.537 0.941 0.824 CB 1.543 18 residues pruned to eliminate duplicates Z: 6 6.464 2.252 0.348 0.205 0.800 0.800 CA 1.687 6 residues pruned to eliminate duplicates Z: 16 21.773 2.185 0.547 0.504 0.933 0.733 N 1.775 16 residues pruned to eliminate duplicates Z: 17 25.255 2.159 0.689 0.511 0.938 0.812 CB 1.826 17 residues pruned to eliminate duplicates Z: 20 20.439 2.019 0.535 0.525 0.947 0.684 CB 1.558 20 residues pruned to eliminate duplicates Z: 19 19.511 1.968 0.690 0.504 0.889 0.778 CB 1.549 19 residues pruned to eliminate duplicates Z: 18 20.430 2.059 0.470 0.480 0.941 0.647 CB 1.774 18 residues pruned to eliminate duplicates Z: 9 4.724 1.811 -0.038 0.460 0.750 0.375 CB 1.330 9 residues pruned to eliminate duplicates Z: 13 7.286 1.839 0.324 0.439 0.833 0.500 CB 1.104 10 residues pruned to eliminate duplicates Z: 6 4.138 1.684 0.379 0.428 0.800 0.600 C 1.074 Z: 7 7.292 1.594 0.576 0.765 0.833 0.500 CA 1.124 7 residues pruned to eliminate duplicates Z: 9 7.783 1.743 0.136 0.600 0.875 0.625 CB 1.443 9 residues pruned to eliminate duplicates Z: 7 11.131 1.681 0.543 0.821 1.000 0.500 CB 1.326 8 residues pruned to eliminate duplicates Z: 7 12.612 1.686 0.620 0.851 1.000 0.500 CA 1.395 7 residues pruned to eliminate duplicates Z: 10 10.600 1.700 0.555 0.686 1.000 0.556 CB 1.127 9 residues pruned to eliminate duplicates Z: 8 9.439 1.715 0.623 0.752 0.857 0.286 CB 1.195 8 residues pruned to eliminate duplicates Z: 9 4.514 1.806 0.355 0.518 0.750 0.125 CB 0.854 7 residues pruned to eliminate duplicates 6 1.762 1.715 0.277 0.560 0.800 0.400 CB 0.424 ? Z: 6 11.365 1.784 0.772 0.685 1.000 0.600 CB 1.357 7 residues pruned to eliminate duplicates Z: 6 6.921 1.744 0.945 0.541 0.800 0.400 CB 1.095 6 residues pruned to eliminate duplicates Z: 8 12.488 1.876 0.607 0.797 1.000 0.429 CB 1.207 9 residues pruned to eliminate duplicates Z: 8 6.962 1.709 0.545 0.385 0.857 0.714 N 1.314 4 residues pruned to eliminate duplicates Z: 6 2.559 1.532 0.360 0.230 0.600 0.200 CA 1.255 6 residues pruned to eliminate duplicates Z: 7 4.665 1.638 0.643 0.398 0.833 0.667 N 0.946 7 residues pruned to eliminate duplicates Z: 6 8.336 1.879 0.585 0.611 0.800 0.600 CB 1.408 6 residues pruned to eliminate duplicates 217 residues left after pruning, divided into chains as follows: A: 9 B: 16 C: 6 D: 10 E: 6 F: 8 G: 7 H: 6 I: 6 J: 17 K: 9 L: 8 M: 15 N: 8 O: 18 P: 31 Q: 10 R: 12 S: 15 CC for partial structure against native data = 16.44 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.457, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.517, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.567, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.566, Connect. = 0.713 for dens.mod. cycle 4 = 0.300, Contrast = 0.568, Connect. = 0.720 for dens.mod. cycle 5 = 0.300, Contrast = 0.568, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.569, Connect. = 0.728 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.732 for dens.mod. cycle 8 = 0.300, Contrast = 0.569, Connect. = 0.734 for dens.mod. cycle 9 = 0.300, Contrast = 0.568, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2642 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 503 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 32.158 2.544 0.411 0.880 1.000 0.786 CA 1.736 B: 17 37.819 2.394 0.774 0.916 1.000 0.688 CB 1.572 15 residues pruned to eliminate duplicates C: 15 28.189 2.140 0.615 0.871 1.000 0.929 CA 1.590 D: 10 22.532 2.293 0.622 0.875 0.889 0.778 CB 1.653 E: 10 33.165 2.346 0.894 0.902 1.000 0.667 CB 1.774 10 residues pruned to eliminate duplicates F: 12 22.398 2.120 0.450 0.848 1.000 0.727 CB 1.629 11 residues pruned to eliminate duplicates G: 9 7.338 2.099 0.109 0.450 0.750 0.500 CB 1.564 H: 16 20.775 2.003 0.482 0.867 0.933 0.600 CA 1.416 16 residues pruned to eliminate duplicates I: 13 20.847 2.370 0.393 0.753 0.917 0.667 CA 1.587 13 residues pruned to eliminate duplicates J: 17 26.622 2.316 0.374 0.882 0.938 0.625 CA 1.615 17 residues pruned to eliminate duplicates K: 6 11.442 2.143 0.033 0.750 1.000 0.800 CB 1.848 9 residues pruned to eliminate duplicates L: 7 15.754 2.156 1.010 0.650 0.833 0.833 CB 1.548 M: 9 15.824 2.043 0.457 0.663 1.000 0.750 CA 1.616 N: 16 21.845 2.020 0.513 0.867 1.000 0.800 CA 1.350 15 residues pruned to eliminate duplicates O: 9 7.901 1.991 0.136 0.608 0.750 0.750 N 1.486 7 residues pruned to eliminate duplicates P: 12 24.008 2.117 0.420 0.902 1.000 0.909 CB 1.717 12 residues pruned to eliminate duplicates Q: 10 12.268 1.984 0.734 0.598 0.778 0.556 CA 1.392 R: 10 26.186 2.243 0.854 0.877 1.000 0.889 CA 1.525 S: 7 20.141 2.211 0.891 0.752 1.000 0.833 CA 1.570 7 residues pruned to eliminate duplicates T: 12 31.852 2.153 0.906 0.849 1.000 0.727 CB 1.735 12 residues pruned to eliminate duplicates U: 6 9.861 2.180 0.168 0.594 0.800 0.800 C 1.979 7 residues pruned to eliminate duplicates V: 18 27.845 2.215 0.578 0.909 0.941 0.941 CB 1.457 18 residues pruned to eliminate duplicates W: 10 9.785 1.841 0.761 0.865 0.667 0.333 CB 1.105 X: 17 32.484 2.367 0.468 0.862 1.000 0.812 CA 1.715 17 residues pruned to eliminate duplicates Y: 16 11.560 1.855 0.223 0.423 0.933 0.467 CB 1.528 Z: 17 32.731 2.359 0.647 0.891 1.000 0.562 CB 1.514 17 residues pruned to eliminate duplicates Z: 8 15.184 2.154 0.283 0.717 1.000 0.857 CB 1.706 Z: 10 19.900 1.964 0.561 0.883 1.000 0.667 CB 1.566 Z: 14 19.931 2.165 0.389 0.899 0.923 0.846 CB 1.424 14 residues pruned to eliminate duplicates Z: 16 39.520 2.423 0.661 0.907 1.000 0.600 CB 1.802 16 residues pruned to eliminate duplicates Z: 10 25.195 2.221 0.918 0.851 1.000 0.778 CB 1.459 10 residues pruned to eliminate duplicates Z: 18 14.287 1.990 0.577 0.440 0.882 0.647 CB 1.330 16 residues pruned to eliminate duplicates Z: 17 41.172 2.363 0.755 0.898 1.000 0.938 CB 1.774 17 residues pruned to eliminate duplicates Z: 9 18.111 2.024 0.375 0.905 1.000 0.750 CA 1.638 9 residues pruned to eliminate duplicates Z: 7 7.477 2.055 0.102 0.575 0.833 0.500 CB 1.504 Z: 12 18.460 1.965 0.614 0.853 1.000 0.909 CB 1.298 11 residues pruned to eliminate duplicates Z: 17 32.975 2.370 0.488 0.879 1.000 0.688 CB 1.696 17 residues pruned to eliminate duplicates Z: 10 26.960 2.233 0.946 0.875 1.000 0.778 CB 1.504 11 residues pruned to eliminate duplicates Z: 10 18.756 1.946 0.592 0.839 1.000 0.667 CB 1.507 10 residues pruned to eliminate duplicates Z: 20 25.259 2.069 0.603 0.739 0.895 0.789 CB 1.576 16 residues pruned to eliminate duplicates Z: 11 23.036 2.168 0.490 0.862 1.000 0.800 CB 1.656 11 residues pruned to eliminate duplicates Z: 10 23.229 2.322 0.476 0.888 1.000 0.889 CB 1.628 10 residues pruned to eliminate duplicates Z: 8 16.108 2.053 0.412 0.854 0.857 0.571 O 1.811 8 residues pruned to eliminate duplicates Z: 9 11.059 1.841 1.097 0.505 0.875 0.500 CA 1.151 9 residues pruned to eliminate duplicates Z: 12 15.017 1.778 0.463 0.889 1.000 0.727 CA 1.253 12 residues pruned to eliminate duplicates Z: 7 8.813 1.675 0.172 0.813 1.000 0.667 CB 1.396 Z: 7 7.318 1.886 0.333 0.870 0.833 0.833 CB 1.040 Z: 7 5.943 1.821 0.036 0.820 1.000 0.667 CB 0.975 7 residues pruned to eliminate duplicates Z: 10 9.963 1.951 0.279 0.700 0.889 0.667 CB 1.248 10 residues pruned to eliminate duplicates Z: 21 10.753 1.941 0.433 0.323 0.700 0.500 CB 1.499 20 residues pruned to eliminate duplicates Z: 11 10.849 1.898 0.284 0.680 0.900 0.900 CA 1.326 11 residues pruned to eliminate duplicates Z: 13 13.551 1.831 0.852 0.764 0.917 0.667 CB 0.995 10 residues pruned to eliminate duplicates Z: 6 5.730 1.904 -0.073 0.645 1.000 0.800 CB 1.268 Z: 16 23.333 2.005 0.581 0.889 1.000 0.867 CA 1.368 16 residues pruned to eliminate duplicates Z: 11 41.945 2.504 1.084 0.917 1.000 0.700 CB 1.794 11 residues pruned to eliminate duplicates Z: 19 10.369 1.814 0.322 0.359 0.889 0.444 CB 1.334 11 residues pruned to eliminate duplicates Z: 9 17.650 1.944 0.699 0.823 1.000 0.625 CA 1.429 9 residues pruned to eliminate duplicates Z: 19 14.217 2.011 0.436 0.491 0.833 0.556 CB 1.405 19 residues pruned to eliminate duplicates Z: 15 25.246 2.112 0.637 0.914 1.000 0.714 CA 1.380 15 residues pruned to eliminate duplicates Z: 8 2.315 1.643 -0.200 0.551 0.857 0.571 CB 0.738 Z: 6 7.467 1.833 0.523 0.718 1.000 0.800 CB 0.982 6 residues pruned to eliminate duplicates Z: 6 5.314 1.334 0.892 0.671 1.000 0.800 C 0.805 Z: 12 23.993 2.157 0.455 0.903 1.000 1.000 CA 1.642 12 residues pruned to eliminate duplicates Z: 10 16.659 1.882 0.803 0.842 1.000 0.778 CB 1.220 10 residues pruned to eliminate duplicates Z: 9 4.621 1.811 0.275 0.277 0.875 0.500 CB 1.041 Z: 9 6.657 1.640 0.633 0.360 0.750 0.375 CA 1.363 Z: 11 24.059 1.988 0.961 0.912 1.000 0.600 CB 1.382 12 residues pruned to eliminate duplicates Z: 9 10.465 1.917 0.148 0.731 0.875 0.875 N 1.560 9 residues pruned to eliminate duplicates Z: 11 21.091 2.056 0.633 0.898 1.000 0.300 CB 1.420 11 residues pruned to eliminate duplicates Z: 6 9.362 2.112 0.373 0.627 0.800 0.800 CB 1.602 6 residues pruned to eliminate duplicates Z: 7 7.227 1.981 0.032 0.537 0.833 0.833 N 1.670 Z: 11 19.400 2.081 0.765 0.809 1.000 0.700 CB 1.276 11 residues pruned to eliminate duplicates Z: 17 28.460 2.253 0.875 0.860 1.000 0.750 CB 1.238 17 residues pruned to eliminate duplicates Z: 9 11.707 1.764 0.440 0.810 1.000 0.625 CA 1.244 Z: 10 7.855 1.848 0.031 0.529 0.889 0.667 CB 1.503 8 residues pruned to eliminate duplicates Z: 8 17.860 2.010 0.721 0.765 1.000 0.714 N 1.542 8 residues pruned to eliminate duplicates Z: 19 11.303 1.954 0.500 0.323 0.833 0.500 CB 1.325 19 residues pruned to eliminate duplicates Z: 16 37.969 2.385 0.747 0.900 1.000 1.000 CA 1.681 16 residues pruned to eliminate duplicates Z: 13 17.910 2.062 0.716 0.853 1.000 0.750 CA 1.080 13 residues pruned to eliminate duplicates Z: 8 12.674 1.886 0.765 0.610 0.857 0.571 N 1.513 Z: 7 7.379 1.672 0.480 0.883 0.833 0.833 CB 1.056 Z: 11 24.433 2.120 0.676 0.849 1.000 0.700 CA 1.612 11 residues pruned to eliminate duplicates Z: 6 7.658 1.788 0.552 0.563 0.800 0.800 CA 1.451 6 residues pruned to eliminate duplicates Z: 7 2.854 1.760 0.392 0.482 0.833 0.500 CB 0.581 Z: 6 2.297 1.838 -0.252 0.549 1.000 0.600 CB 0.712 Z: 7 3.005 1.812 -0.050 0.246 0.667 0.667 N 1.434 7 residues pruned to eliminate duplicates Z: 12 4.464 1.730 0.583 0.395 0.545 0.273 CB 1.007 21 residues pruned to eliminate duplicates Z: 8 5.094 1.381 0.809 0.353 1.000 0.571 CB 0.904 Z: 11 25.738 2.162 0.828 0.825 0.900 0.500 N 1.727 11 residues pruned to eliminate duplicates Z: 22 13.421 1.871 0.431 0.442 0.762 0.571 CB 1.524 21 residues pruned to eliminate duplicates Z: 11 6.114 1.684 0.293 0.486 0.700 0.500 N 1.287 Z: 6 5.087 2.063 0.070 0.649 0.800 0.800 CB 1.120 Z: 8 9.781 1.851 0.683 0.521 0.857 0.571 N 1.356 Z: 11 18.782 2.118 0.627 0.875 1.000 0.900 CA 1.254 11 residues pruned to eliminate duplicates Z: 18 12.873 1.977 0.367 0.425 0.882 0.588 CB 1.416 18 residues pruned to eliminate duplicates Z: 7 3.479 1.438 0.804 0.346 0.667 0.500 N 0.970 Z: 17 36.007 2.367 0.746 0.887 1.000 0.750 CB 1.571 17 residues pruned to eliminate duplicates Z: 6 5.198 1.638 0.157 0.877 0.800 0.800 CB 1.113 Z: 9 7.738 1.780 0.495 0.544 0.875 0.875 N 1.125 Z: 10 6.509 1.683 0.610 0.628 0.889 0.667 CB 0.799 10 residues pruned to eliminate duplicates Z: 6 3.627 1.564 0.203 0.423 0.800 0.400 O 1.168 5 residues pruned to eliminate duplicates Z: 9 6.682 1.940 -0.073 0.472 0.875 0.750 CB 1.544 9 residues pruned to eliminate duplicates Z: 8 15.236 1.921 0.632 0.795 1.000 0.571 CA 1.418 8 residues pruned to eliminate duplicates Z: 9 12.245 1.781 0.566 0.888 1.000 0.750 CA 1.118 8 residues pruned to eliminate duplicates Z: 7 8.584 1.822 0.177 0.609 1.000 1.000 CB 1.473 8 residues pruned to eliminate duplicates Z: 12 6.323 1.703 0.379 0.463 0.727 0.455 CB 1.159 12 residues pruned to eliminate duplicates Z: 8 4.199 1.576 0.372 0.379 0.857 0.429 CB 0.974 Z: 7 5.490 1.768 0.209 0.857 1.000 1.000 CB 0.772 6 residues pruned to eliminate duplicates Z: 9 12.264 1.671 0.543 0.758 1.000 0.875 N 1.337 7 residues pruned to eliminate duplicates Z: 10 17.046 1.911 0.573 0.884 1.000 0.556 CA 1.365 10 residues pruned to eliminate duplicates Z: 16 41.165 2.454 0.729 0.895 1.000 0.667 CB 1.796 16 residues pruned to eliminate duplicates Z: 18 9.749 1.971 0.338 0.494 0.824 0.588 CB 1.095 18 residues pruned to eliminate duplicates Z: 6 7.386 1.970 0.077 0.467 1.000 0.600 CA 1.611 Z: 20 11.878 1.886 0.275 0.394 0.895 0.526 CB 1.417 20 residues pruned to eliminate duplicates Z: 12 10.675 2.014 0.488 0.481 0.818 0.636 CB 1.339 12 residues pruned to eliminate duplicates Z: 15 15.604 1.973 0.374 0.772 1.000 0.643 CB 1.209 15 residues pruned to eliminate duplicates Z: 10 21.267 2.043 0.508 0.870 1.000 0.778 CB 1.678 10 residues pruned to eliminate duplicates Z: 6 4.577 1.667 0.136 0.752 0.800 0.600 CB 1.079 Z: 18 39.696 2.252 0.951 0.853 1.000 0.706 CB 1.619 18 residues pruned to eliminate duplicates Z: 10 24.469 2.380 0.762 0.842 1.000 0.444 CB 1.450 10 residues pruned to eliminate duplicates Z: 9 8.382 1.769 0.124 0.752 1.000 0.625 CA 1.191 9 residues pruned to eliminate duplicates Z: 6 3.313 1.789 0.105 0.430 0.600 0.400 CB 1.343 4 residues pruned to eliminate duplicates Z: 6 3.127 1.527 0.146 0.358 0.800 0.400 CB 1.164 Z: 9 7.079 1.943 0.102 0.550 0.750 0.625 N 1.484 9 residues pruned to eliminate duplicates Z: 15 29.587 2.070 0.898 0.861 1.000 0.500 CB 1.479 15 residues pruned to eliminate duplicates Z: 6 10.426 1.786 0.621 0.796 1.000 0.400 CB 1.243 8 residues pruned to eliminate duplicates Z: 8 5.430 1.618 0.143 0.868 1.000 0.571 CB 0.811 8 residues pruned to eliminate duplicates Z: 8 3.551 1.543 0.271 0.347 0.857 0.286 CB 0.943 Z: 8 17.709 2.114 0.468 0.856 1.000 1.000 CB 1.589 10 residues pruned to eliminate duplicates Z: 6 3.676 1.349 0.455 0.565 0.800 0.400 C 0.983 Z: 8 6.778 1.685 0.325 0.633 1.000 0.714 CB 1.013 6 1.693 1.515 0.080 0.300 0.600 0.600 CB 0.965 ? Z: 11 22.258 2.110 0.638 0.875 1.000 0.800 CA 1.481 10 residues pruned to eliminate duplicates Z: 8 3.069 1.525 0.201 0.420 0.714 0.714 N 0.964 7 residues pruned to eliminate duplicates Z: 9 2.884 1.719 0.126 0.464 0.750 0.625 CB 0.728 Z: 8 10.253 1.624 0.334 0.832 1.000 1.000 O 1.343 8 residues pruned to eliminate duplicates Z: 11 5.802 1.558 0.381 0.446 0.800 0.600 CB 1.128 11 residues pruned to eliminate duplicates Z: 6 3.147 1.653 0.327 0.462 0.800 0.800 N 0.833 6 residues pruned to eliminate duplicates Z: 7 2.473 1.405 0.324 0.523 0.833 0.833 CB 0.637 Z: 14 28.641 2.178 0.842 0.887 1.000 0.692 CB 1.427 15 residues pruned to eliminate duplicates Z: 8 18.934 2.024 1.006 0.822 1.000 0.714 CA 1.333 8 residues pruned to eliminate duplicates Z: 9 7.715 1.637 0.495 0.737 1.000 0.750 CA 0.901 9 residues pruned to eliminate duplicates Z: 6 4.240 1.909 -0.156 0.604 0.800 0.800 CB 1.333 Z: 10 3.374 1.509 0.131 0.459 0.778 0.556 N 0.884 Z: 10 19.451 2.005 0.468 0.900 1.000 0.667 CA 1.573 10 residues pruned to eliminate duplicates Z: 14 17.194 2.091 0.345 0.667 0.846 0.769 CB 1.716 14 residues pruned to eliminate duplicates Z: 8 2.993 1.365 0.405 0.379 0.857 0.286 N 0.783 Z: 10 6.759 1.847 0.357 0.285 0.889 0.444 O 1.289 14 residues pruned to eliminate duplicates Z: 12 27.278 2.117 0.681 0.904 1.000 0.909 CA 1.646 12 residues pruned to eliminate duplicates Z: 9 9.547 2.002 -0.071 0.696 1.000 0.750 CB 1.518 9 residues pruned to eliminate duplicates Z: 20 6.170 1.505 0.395 0.273 0.789 0.526 CB 1.105 20 residues pruned to eliminate duplicates 7 1.788 1.752 0.291 0.255 0.667 0.500 CB 0.641 ? Z: 7 9.100 1.797 0.451 0.677 1.000 1.000 CA 1.211 Z: 15 27.699 2.055 0.764 0.917 0.929 0.571 CB 1.551 15 residues pruned to eliminate duplicates Z: 11 5.705 1.489 0.515 0.327 0.900 0.500 CB 1.074 Z: 9 12.227 2.018 0.495 0.651 0.875 0.875 CA 1.423 9 residues pruned to eliminate duplicates Z: 8 4.609 1.446 0.476 0.554 0.857 0.714 N 0.903 Z: 16 10.161 1.821 0.476 0.446 0.933 0.667 CB 1.106 16 residues pruned to eliminate duplicates Z: 7 4.074 1.875 0.039 0.647 1.000 0.667 CB 0.745 Z: 34 23.609 2.020 0.339 0.567 0.939 0.697 CB 1.517 36 residues pruned to eliminate duplicates Z: 6 4.803 1.349 0.259 0.820 1.000 1.000 O 0.958 3 residues pruned to eliminate duplicates Z: 9 7.440 1.830 0.025 0.586 1.000 0.375 CB 1.291 7 residues pruned to eliminate duplicates Z: 11 22.078 2.079 0.767 0.886 1.000 0.900 CA 1.371 11 residues pruned to eliminate duplicates Z: 6 4.824 1.528 0.473 0.547 0.800 0.600 CB 1.144 Z: 6 3.073 1.301 -0.024 0.424 1.000 0.400 O 1.172 Z: 11 19.201 1.919 0.648 0.896 1.000 0.900 CB 1.376 10 residues pruned to eliminate duplicates Z: 15 6.930 1.599 0.308 0.467 0.857 0.500 N 1.068 21 residues pruned to eliminate duplicates Z: 14 5.587 1.634 0.400 0.513 0.923 0.385 CB 0.724 Z: 8 8.326 1.928 0.298 0.615 0.714 0.714 CA 1.579 8 residues pruned to eliminate duplicates Z: 16 10.995 1.747 0.392 0.481 0.867 0.600 CB 1.373 16 residues pruned to eliminate duplicates Z: 7 5.462 1.703 0.309 0.898 1.000 0.833 CB 0.716 7 residues pruned to eliminate duplicates Z: 9 16.246 1.972 0.750 0.762 1.000 0.750 CA 1.319 13 residues pruned to eliminate duplicates Z: 6 6.886 1.885 0.215 0.564 0.800 0.800 CA 1.580 6 residues pruned to eliminate duplicates Z: 8 4.445 1.333 0.300 0.683 0.857 0.429 CB 0.956 Z: 7 7.449 2.020 -0.091 0.558 1.000 0.500 CB 1.566 7 residues pruned to eliminate duplicates Z: 6 6.478 1.763 0.387 0.803 1.000 0.600 CB 0.909 6 residues pruned to eliminate duplicates Z: 15 23.816 1.975 0.789 0.899 0.929 0.500 CB 1.386 15 residues pruned to eliminate duplicates Z: 9 9.803 1.814 0.566 0.670 0.750 0.500 CB 1.391 9 residues pruned to eliminate duplicates Z: 14 29.754 2.160 0.965 0.887 0.923 0.538 CB 1.518 14 residues pruned to eliminate duplicates 7 1.671 1.182 0.206 0.243 0.833 0.500 C 0.774 ? Z: 11 16.817 1.895 0.467 0.884 1.000 0.800 CA 1.382 11 residues pruned to eliminate duplicates Z: 24 7.129 1.574 0.521 0.278 0.783 0.435 N 1.019 24 residues pruned to eliminate duplicates Z: 10 7.460 1.513 0.353 0.723 0.889 0.667 CB 1.117 9 residues pruned to eliminate duplicates Z: 11 5.047 1.545 0.384 0.446 0.700 0.400 CB 1.128 8 residues pruned to eliminate duplicates Z: 8 3.542 1.394 0.560 0.262 0.857 0.286 CA 0.942 Z: 8 4.178 1.627 0.244 0.371 0.714 0.571 C 1.253 6 1.287 1.527 -0.205 0.292 0.600 0.400 CB 0.998 ? Z: 6 5.907 1.620 0.205 0.534 1.000 0.400 N 1.308 Z: 10 2.936 1.508 0.248 0.264 0.889 0.556 CB 0.766 Z: 10 2.824 1.760 0.760 0.187 0.556 0.222 CB 0.796 Z: 16 9.828 1.895 0.297 0.388 0.933 0.667 CB 1.246 16 residues pruned to eliminate duplicates Z: 7 2.767 1.574 -0.087 0.416 1.000 0.667 CA 0.858 7 residues pruned to eliminate duplicates Z: 11 6.158 1.537 0.326 0.362 0.800 0.600 CA 1.385 9 residues pruned to eliminate duplicates Z: 12 6.380 1.630 0.526 0.246 0.818 0.455 CA 1.267 Z: 7 2.336 1.589 0.414 0.240 0.500 0.500 CB 1.147 Z: 16 12.868 1.768 0.669 0.506 0.867 0.467 CB 1.291 16 residues pruned to eliminate duplicates Z: 9 7.423 1.869 0.356 0.261 1.000 0.500 CA 1.361 12 residues pruned to eliminate duplicates Z: 6 2.236 1.233 0.731 0.242 0.800 0.800 CB 0.790 Z: 8 2.947 1.507 0.315 0.071 0.857 0.429 O 1.148 8 residues pruned to eliminate duplicates Z: 9 13.856 1.678 1.026 0.793 0.875 0.500 CA 1.274 9 residues pruned to eliminate duplicates Z: 7 7.269 1.594 0.874 0.559 0.833 0.667 CA 1.126 6 residues pruned to eliminate duplicates 7 1.415 1.135 0.458 0.248 0.667 0.500 CB 0.700 ? Z: 8 7.065 1.691 0.281 0.430 1.000 0.429 N 1.325 7 residues pruned to eliminate duplicates Z: 10 11.207 1.759 0.583 0.758 1.000 0.778 CA 1.066 10 residues pruned to eliminate duplicates Z: 17 7.742 1.622 0.481 0.391 0.812 0.375 CB 1.114 12 residues pruned to eliminate duplicates Z: 14 11.652 1.938 0.272 0.519 0.846 0.769 CA 1.521 14 residues pruned to eliminate duplicates Z: 7 6.050 1.797 0.401 0.743 0.833 0.667 CB 0.947 7 residues pruned to eliminate duplicates Z: 10 3.539 1.880 -0.012 0.254 0.778 0.444 CB 1.083 6 residues pruned to eliminate duplicates Z: 7 12.706 1.919 0.610 0.726 1.000 0.833 CA 1.370 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 8.416 1.735 0.727 0.473 1.000 0.800 O 1.290 Z: 17 32.781 2.375 0.512 0.900 1.000 0.750 CB 1.629 17 residues pruned to eliminate duplicates Z: 17 33.833 2.359 0.621 0.807 0.938 0.688 CB 1.804 17 residues pruned to eliminate duplicates Z: 18 30.741 2.317 0.671 0.721 0.941 0.588 CB 1.676 18 residues pruned to eliminate duplicates Z: 18 31.409 2.270 0.704 0.819 0.941 0.588 CA 1.587 18 residues pruned to eliminate duplicates Z: 19 28.993 2.261 0.718 0.742 0.833 0.556 CB 1.700 19 residues pruned to eliminate duplicates Z: 15 39.191 2.568 0.755 0.856 0.929 0.857 CB 1.846 15 residues pruned to eliminate duplicates Z: 18 31.577 2.341 0.632 0.752 0.941 0.529 CB 1.701 18 residues pruned to eliminate duplicates Z: 18 31.354 2.304 0.682 0.720 0.941 0.412 CB 1.709 18 residues pruned to eliminate duplicates Z: 16 37.562 2.442 0.668 0.841 1.000 0.467 CA 1.775 16 residues pruned to eliminate duplicates Z: 18 34.655 2.310 0.867 0.736 0.941 0.471 CB 1.674 18 residues pruned to eliminate duplicates Z: 17 30.049 2.377 0.686 0.778 0.875 0.625 CB 1.676 17 residues pruned to eliminate duplicates Z: 19 29.698 2.235 0.702 0.730 0.944 0.611 CB 1.585 19 residues pruned to eliminate duplicates Z: 17 29.980 2.270 0.668 0.785 0.938 0.625 CA 1.643 17 residues pruned to eliminate duplicates Z: 19 34.216 2.230 0.778 0.750 1.000 0.667 CB 1.626 19 residues pruned to eliminate duplicates Z: 7 3.776 1.738 0.192 0.246 0.667 0.667 N 1.497 7 residues pruned to eliminate duplicates Z: 8 3.574 1.665 0.251 0.193 0.714 0.571 N 1.309 8 residues pruned to eliminate duplicates Z: 13 12.304 1.904 0.405 0.676 0.917 0.750 CB 1.231 13 residues pruned to eliminate duplicates Z: 12 13.706 2.022 0.564 0.718 0.818 0.818 CA 1.312 12 residues pruned to eliminate duplicates Z: 12 16.061 2.004 0.657 0.753 0.909 0.727 CA 1.280 12 residues pruned to eliminate duplicates Z: 10 19.755 2.244 0.420 0.865 1.000 1.000 CA 1.514 10 residues pruned to eliminate duplicates Z: 13 14.663 1.927 0.609 0.640 1.000 0.500 CA 1.197 13 residues pruned to eliminate duplicates Z: 11 16.615 2.084 0.431 0.803 1.000 0.600 CA 1.352 11 residues pruned to eliminate duplicates Z: 13 11.872 1.897 0.571 0.677 0.833 0.500 CA 1.172 13 residues pruned to eliminate duplicates Z: 12 18.398 2.004 0.854 0.674 0.909 0.455 CA 1.399 12 residues pruned to eliminate duplicates Z: 9 4.524 1.533 0.506 0.236 0.750 0.250 CA 1.255 Z: 6 7.339 1.804 0.117 0.685 1.000 0.600 CA 1.374 15 residues pruned to eliminate duplicates Z: 6 8.034 1.799 0.449 0.411 1.000 0.600 O 1.513 5 residues pruned to eliminate duplicates Z: 6 7.017 1.722 0.364 0.844 0.800 0.600 CB 1.242 7 residues pruned to eliminate duplicates Z: 6 5.479 1.647 0.887 0.413 1.000 0.800 CA 0.864 Z: 6 8.737 1.676 0.705 0.561 1.000 0.600 N 1.288 6 residues pruned to eliminate duplicates Z: 6 6.168 1.605 0.178 0.751 1.000 0.600 CB 1.166 6 residues pruned to eliminate duplicates Z: 6 6.807 1.695 0.561 0.584 0.800 0.200 O 1.327 6 residues pruned to eliminate duplicates Z: 8 5.954 1.554 0.558 0.395 0.857 0.429 N 1.212 Z: 7 4.134 1.368 0.469 0.333 1.000 0.500 CB 1.008 7 residues pruned to eliminate duplicates Z: 16 10.595 1.920 0.640 0.375 0.867 0.467 CB 1.146 16 residues pruned to eliminate duplicates Z: 20 16.091 2.001 0.424 0.505 0.895 0.632 CB 1.441 19 residues pruned to eliminate duplicates Z: 6 4.349 1.472 0.839 0.372 1.000 0.600 CA 0.824 6 residues pruned to eliminate duplicates Z: 18 14.200 2.019 0.440 0.452 0.882 0.706 CB 1.410 18 residues pruned to eliminate duplicates Z: 17 14.442 2.082 0.456 0.481 0.938 0.750 CB 1.295 17 residues pruned to eliminate duplicates Z: 18 16.152 2.053 0.504 0.525 0.882 0.588 CB 1.403 18 residues pruned to eliminate duplicates Z: 8 5.835 1.845 -0.009 0.768 1.000 0.571 CB 0.951 7 residues pruned to eliminate duplicates Z: 7 7.592 1.845 0.008 0.760 1.000 0.500 CB 1.323 8 residues pruned to eliminate duplicates Z: 6 6.974 1.971 0.063 0.854 0.800 0.800 CB 1.374 6 residues pruned to eliminate duplicates Z: 9 5.946 1.785 0.056 0.454 0.875 0.625 CB 1.336 6 residues pruned to eliminate duplicates Z: 7 8.491 1.876 0.133 0.841 1.000 0.667 CB 1.216 9 residues pruned to eliminate duplicates Z: 7 7.401 1.907 0.066 0.815 1.000 0.667 CB 1.130 7 residues pruned to eliminate duplicates Z: 10 6.300 1.714 0.322 0.601 0.889 0.444 CB 0.946 Z: 9 13.005 1.970 0.228 0.760 1.000 0.750 CB 1.508 9 residues pruned to eliminate duplicates Z: 8 10.288 1.996 0.591 0.598 0.714 0.571 CB 1.562 8 residues pruned to eliminate duplicates Z: 10 9.657 1.800 0.547 0.594 0.778 0.667 CA 1.358 10 residues pruned to eliminate duplicates Z: 12 18.385 1.951 0.617 0.717 0.909 0.636 CB 1.589 12 residues pruned to eliminate duplicates Z: 9 13.180 1.962 0.229 0.822 1.000 0.750 CA 1.461 9 residues pruned to eliminate duplicates Z: 12 14.936 1.852 0.532 0.653 1.000 0.818 CB 1.375 12 residues pruned to eliminate duplicates Z: 10 10.811 2.030 0.289 0.554 0.889 0.889 CB 1.470 10 residues pruned to eliminate duplicates Z: 7 6.814 1.770 0.231 0.603 0.833 0.333 N 1.389 7 residues pruned to eliminate duplicates Z: 7 6.058 1.740 0.201 0.621 0.833 0.667 N 1.267 7 residues pruned to eliminate duplicates Z: 7 6.050 1.659 0.511 0.602 0.667 0.667 N 1.341 7 residues pruned to eliminate duplicates Z: 8 7.688 1.710 0.479 0.495 0.857 0.429 N 1.346 9 residues pruned to eliminate duplicates Z: 8 10.094 1.555 0.565 0.729 1.000 0.714 N 1.275 8 residues pruned to eliminate duplicates Z: 6 11.392 1.812 0.371 0.839 1.000 0.800 N 1.532 6 residues pruned to eliminate duplicates Z: 17 28.050 2.319 0.560 0.650 1.000 0.688 CA 1.685 17 residues pruned to eliminate duplicates Z: 16 20.954 2.356 0.519 0.536 0.867 0.533 CA 1.683 23 residues pruned to eliminate duplicates Z: 16 19.638 1.957 0.792 0.595 0.933 0.667 CB 1.414 16 residues pruned to eliminate duplicates Z: 13 31.867 2.275 0.841 0.776 1.000 1.000 CB 1.721 13 residues pruned to eliminate duplicates Z: 15 20.821 2.318 0.622 0.485 0.857 0.500 CA 1.753 15 residues pruned to eliminate duplicates Z: 17 20.028 2.238 0.570 0.495 0.938 0.562 CA 1.528 17 residues pruned to eliminate duplicates Z: 19 31.155 2.225 0.699 0.702 1.000 0.778 CA 1.616 21 residues pruned to eliminate duplicates Z: 11 28.466 2.284 0.918 0.798 0.900 0.500 CB 1.759 11 residues pruned to eliminate duplicates Z: 18 34.725 2.260 0.835 0.764 1.000 0.824 CA 1.606 19 residues pruned to eliminate duplicates Z: 15 24.942 2.118 0.507 0.858 1.000 0.500 CA 1.537 15 residues pruned to eliminate duplicates Z: 20 28.136 2.146 0.778 0.641 0.947 0.632 CB 1.566 18 residues pruned to eliminate duplicates Z: 16 24.542 2.004 0.733 0.855 0.933 0.733 CA 1.443 16 residues pruned to eliminate duplicates Z: 19 30.386 2.178 0.876 0.712 0.944 0.667 CA 1.531 20 residues pruned to eliminate duplicates Z: 15 27.443 2.120 0.767 0.857 0.929 0.571 CB 1.553 15 residues pruned to eliminate duplicates Z: 19 31.555 2.185 0.830 0.714 1.000 0.722 CA 1.532 19 residues pruned to eliminate duplicates Z: 19 33.849 2.231 0.820 0.712 1.000 0.722 CA 1.621 19 residues pruned to eliminate duplicates Z: 6 2.757 1.537 0.589 0.218 0.800 0.400 O 0.879 6 residues pruned to eliminate duplicates Z: 11 11.357 1.956 0.250 0.564 1.000 0.700 CB 1.380 11 residues pruned to eliminate duplicates Z: 6 2.123 1.457 0.766 0.337 0.600 0.600 CB 0.734 Z: 6 2.068 1.819 -0.061 0.153 0.600 0.400 CB 1.383 6 residues pruned to eliminate duplicates Z: 11 7.865 1.998 0.343 0.285 0.700 0.400 N 1.686 11 residues pruned to eliminate duplicates Z: 7 7.986 2.142 0.324 0.488 0.667 0.500 N 1.746 7 residues pruned to eliminate duplicates Z: 19 23.152 2.243 0.300 0.713 0.889 0.778 CB 1.735 19 residues pruned to eliminate duplicates Z: 21 19.620 2.131 0.305 0.655 0.900 0.700 CB 1.518 21 residues pruned to eliminate duplicates Z: 20 21.512 2.178 0.349 0.748 0.947 0.789 CB 1.420 20 residues pruned to eliminate duplicates Z: 21 24.610 2.143 0.542 0.633 0.950 0.550 CB 1.548 21 residues pruned to eliminate duplicates Z: 21 21.982 2.112 0.553 0.638 0.850 0.650 CB 1.549 21 residues pruned to eliminate duplicates Z: 31 26.024 2.098 0.412 0.567 0.933 0.700 CB 1.611 31 residues pruned to eliminate duplicates Z: 13 15.529 2.102 0.395 0.678 0.917 0.750 CB 1.417 13 residues pruned to eliminate duplicates Z: 14 14.839 2.039 0.348 0.670 0.923 0.385 CB 1.387 14 residues pruned to eliminate duplicates Z: 17 12.238 1.916 0.359 0.524 0.875 0.562 CB 1.312 17 residues pruned to eliminate duplicates Z: 15 15.668 2.018 0.500 0.604 0.857 0.643 CB 1.462 15 residues pruned to eliminate duplicates Z: 15 17.649 1.979 0.500 0.629 1.000 0.643 CB 1.408 15 residues pruned to eliminate duplicates Z: 16 18.202 1.977 0.672 0.582 0.933 0.533 CB 1.407 16 residues pruned to eliminate duplicates Z: 14 18.387 2.049 0.664 0.652 0.846 0.538 CB 1.534 14 residues pruned to eliminate duplicates Z: 15 17.033 2.159 0.303 0.639 1.000 0.786 CB 1.421 15 residues pruned to eliminate duplicates Z: 14 17.725 2.015 0.519 0.667 0.923 0.692 CB 1.490 14 residues pruned to eliminate duplicates Z: 6 2.484 1.723 0.205 0.293 0.600 0.600 CB 1.125 5 residues pruned to eliminate duplicates Z: 11 8.329 1.830 0.196 0.662 0.800 0.600 CA 1.295 11 residues pruned to eliminate duplicates Z: 9 5.763 1.783 0.248 0.363 0.875 0.500 CB 1.213 9 residues pruned to eliminate duplicates Z: 10 14.904 2.026 0.401 0.696 1.000 0.778 CA 1.464 10 residues pruned to eliminate duplicates Z: 16 10.529 1.747 0.303 0.519 0.867 0.600 CB 1.353 16 residues pruned to eliminate duplicates Z: 11 14.162 1.956 0.507 0.615 0.900 0.500 CB 1.514 11 residues pruned to eliminate duplicates Z: 13 14.928 1.831 0.514 0.617 1.000 0.583 CB 1.391 13 residues pruned to eliminate duplicates Z: 10 12.062 1.937 0.356 0.670 1.000 0.556 CB 1.309 10 residues pruned to eliminate duplicates Z: 11 11.732 1.834 0.289 0.682 1.000 0.500 CB 1.328 11 residues pruned to eliminate duplicates Z: 13 12.167 1.859 0.557 0.640 0.917 0.750 CA 1.162 11 residues pruned to eliminate duplicates Z: 11 8.715 1.831 0.576 0.723 0.700 0.400 CB 1.115 11 residues pruned to eliminate duplicates Z: 12 12.881 1.917 0.825 0.596 0.818 0.364 CB 1.239 12 residues pruned to eliminate duplicates Z: 13 9.580 1.934 0.628 0.443 0.833 0.500 CB 1.118 11 residues pruned to eliminate duplicates Z: 9 13.125 2.030 0.686 0.651 1.000 0.375 CA 1.178 9 residues pruned to eliminate duplicates Z: 11 8.816 1.827 0.585 0.485 0.900 0.500 CB 1.087 Z: 9 12.187 1.822 0.615 0.781 0.875 0.500 CA 1.306 20 residues pruned to eliminate duplicates Z: 10 16.194 1.932 0.754 0.699 1.000 0.444 CB 1.328 10 residues pruned to eliminate duplicates Z: 13 5.711 1.541 0.565 0.528 0.500 0.250 N 1.330 13 residues pruned to eliminate duplicates Z: 14 10.792 1.858 0.355 0.584 0.846 0.462 CB 1.297 Z: 12 6.477 1.353 0.327 0.599 1.000 0.818 CA 0.990 26 residues pruned to eliminate duplicates 243 residues left after pruning, divided into chains as follows: A: 17 B: 6 C: 8 D: 8 E: 7 F: 12 G: 8 H: 11 I: 11 J: 15 K: 6 L: 12 M: 6 N: 20 O: 8 P: 8 Q: 9 R: 19 S: 33 T: 6 U: 13 CC for partial structure against native data = 19.17 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.474, Connect. = 0.664 for dens.mod. cycle 1 = 0.300, Contrast = 0.541, Connect. = 0.688 for dens.mod. cycle 2 = 0.300, Contrast = 0.595, Connect. = 0.722 for dens.mod. cycle 3 = 0.300, Contrast = 0.585, Connect. = 0.725 for dens.mod. cycle 4 = 0.300, Contrast = 0.580, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.577, Connect. = 0.732 for dens.mod. cycle 6 = 0.300, Contrast = 0.575, Connect. = 0.735 for dens.mod. cycle 7 = 0.300, Contrast = 0.573, Connect. = 0.737 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.570, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2549 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 485 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 37.553 2.213 0.736 0.912 1.000 0.706 CB 1.679 B: 18 30.579 2.167 0.743 0.841 0.941 0.588 CB 1.556 18 residues pruned to eliminate duplicates C: 19 35.771 2.151 0.745 0.905 1.000 0.889 CB 1.599 18 residues pruned to eliminate duplicates D: 16 29.584 2.098 0.816 0.875 0.933 0.733 CA 1.562 E: 16 28.188 2.086 0.656 0.895 1.000 0.800 CA 1.510 15 residues pruned to eliminate duplicates F: 12 19.931 2.214 0.588 0.720 0.818 0.455 CA 1.712 12 residues pruned to eliminate duplicates G: 8 16.846 2.151 0.642 0.629 1.000 0.714 CB 1.596 H: 10 23.821 2.143 0.610 0.901 1.000 0.889 CB 1.643 I: 17 38.309 2.372 0.802 0.907 0.938 0.875 CB 1.698 18 residues pruned to eliminate duplicates J: 9 21.770 2.172 0.584 0.900 1.000 0.875 CA 1.598 9 residues pruned to eliminate duplicates K: 15 32.527 2.153 0.694 0.896 1.000 0.714 CA 1.708 16 residues pruned to eliminate duplicates L: 8 19.662 2.126 0.767 0.714 1.000 1.000 CB 1.630 M: 13 24.612 2.076 0.519 0.855 1.000 0.833 CA 1.663 13 residues pruned to eliminate duplicates N: 15 9.998 1.967 0.379 0.361 0.786 0.571 CB 1.456 O: 15 21.378 1.983 0.490 0.820 1.000 0.643 CA 1.464 15 residues pruned to eliminate duplicates P: 7 27.724 2.310 0.944 0.829 1.000 0.833 N 1.895 8 residues pruned to eliminate duplicates Q: 6 7.157 2.026 0.126 0.580 0.800 0.600 O 1.623 R: 9 10.979 2.018 0.258 0.864 0.750 0.750 CB 1.494 S: 9 18.205 2.196 0.585 0.830 1.000 0.750 CA 1.391 T: 6 8.090 1.975 0.308 0.597 0.800 0.600 N 1.596 6 residues pruned to eliminate duplicates U: 6 6.998 2.008 0.345 0.707 0.800 0.400 N 1.200 V: 16 24.694 2.330 0.125 0.921 1.000 1.000 CA 1.712 16 residues pruned to eliminate duplicates W: 7 9.367 2.186 -0.191 0.734 1.000 0.833 CB 1.753 8 residues pruned to eliminate duplicates X: 9 23.920 2.201 0.817 0.870 1.000 0.625 CB 1.545 9 residues pruned to eliminate duplicates Y: 8 16.792 2.269 0.576 0.851 0.857 0.857 CA 1.533 8 residues pruned to eliminate duplicates Z: 11 10.134 1.922 0.350 0.562 0.900 0.500 CB 1.293 Z: 12 22.921 2.109 0.745 0.820 1.000 0.727 CA 1.422 9 residues pruned to eliminate duplicates Z: 18 31.835 2.190 0.657 0.922 1.000 0.824 CB 1.496 19 residues pruned to eliminate duplicates Z: 8 13.047 2.090 0.618 0.877 0.857 0.714 CA 1.235 Z: 6 3.519 1.866 -0.485 0.694 1.000 0.600 CB 1.372 Z: 18 39.019 2.226 1.022 0.888 1.000 0.471 CB 1.514 17 residues pruned to eliminate duplicates Z: 8 16.608 2.072 0.767 0.775 1.000 1.000 CA 1.345 8 residues pruned to eliminate duplicates Z: 10 23.827 2.160 0.676 0.884 1.000 0.889 CB 1.585 10 residues pruned to eliminate duplicates Z: 18 33.753 2.193 0.795 0.904 1.000 0.765 CB 1.481 18 residues pruned to eliminate duplicates Z: 11 12.356 1.863 0.631 0.838 0.800 0.300 CB 1.201 7 residues pruned to eliminate duplicates Z: 7 6.651 1.942 -0.267 0.759 1.000 0.667 CA 1.515 7 residues pruned to eliminate duplicates Z: 10 15.509 1.984 0.454 0.805 1.000 0.556 CB 1.374 10 residues pruned to eliminate duplicates Z: 19 35.033 2.182 0.720 0.877 1.000 0.778 CB 1.597 18 residues pruned to eliminate duplicates Z: 7 7.092 1.866 -0.084 0.815 1.000 0.833 CA 1.289 8 residues pruned to eliminate duplicates Z: 10 19.145 2.123 0.321 0.906 1.000 1.000 CA 1.618 10 residues pruned to eliminate duplicates Z: 8 5.453 1.897 0.277 0.480 0.714 0.571 N 1.215 6 residues pruned to eliminate duplicates Z: 12 23.326 2.117 0.736 0.867 0.909 0.727 CA 1.540 12 residues pruned to eliminate duplicates Z: 18 41.587 2.251 0.925 0.907 1.000 0.647 CB 1.654 18 residues pruned to eliminate duplicates Z: 13 21.048 1.892 0.826 0.860 1.000 0.667 CB 1.293 13 residues pruned to eliminate duplicates Z: 10 8.056 2.096 0.167 0.345 0.778 0.556 O 1.669 6 residues pruned to eliminate duplicates Z: 11 27.590 2.186 1.040 0.850 1.000 0.700 CA 1.449 12 residues pruned to eliminate duplicates Z: 10 10.604 1.944 0.570 0.592 0.889 0.667 CA 1.194 10 residues pruned to eliminate duplicates Z: 17 9.621 2.018 0.396 0.334 0.625 0.500 CA 1.639 Z: 8 14.158 1.874 0.541 0.818 1.000 0.857 CA 1.406 Z: 12 13.623 2.009 0.246 0.891 1.000 0.818 CA 1.180 12 residues pruned to eliminate duplicates Z: 6 10.917 1.963 0.319 0.747 1.000 0.600 O 1.511 6 residues pruned to eliminate duplicates Z: 10 22.576 2.148 0.547 0.913 1.000 0.889 CB 1.603 10 residues pruned to eliminate duplicates Z: 8 9.924 1.897 0.154 0.827 1.000 1.000 CB 1.290 8 residues pruned to eliminate duplicates Z: 7 7.772 1.874 0.241 0.859 0.833 0.833 N 1.204 Z: 14 7.967 1.741 0.489 0.341 0.769 0.615 CB 1.318 14 residues pruned to eliminate duplicates Z: 7 3.353 1.454 0.287 0.484 0.667 0.500 CA 1.115 Z: 7 5.843 1.633 0.419 0.711 0.833 0.833 CB 1.020 Z: 16 36.251 2.368 0.644 0.894 1.000 0.800 CB 1.724 16 residues pruned to eliminate duplicates Z: 10 15.590 1.840 0.568 0.797 1.000 0.667 CB 1.389 10 residues pruned to eliminate duplicates Z: 8 4.914 1.566 0.783 0.499 0.714 0.571 CB 0.932 6 residues pruned to eliminate duplicates Z: 18 40.469 2.240 1.090 0.896 1.000 0.706 CB 1.502 18 residues pruned to eliminate duplicates Z: 14 20.010 2.058 0.480 0.851 0.923 0.692 CA 1.460 14 residues pruned to eliminate duplicates Z: 9 14.841 2.018 0.528 0.776 1.000 0.750 CA 1.335 9 residues pruned to eliminate duplicates Z: 11 27.705 2.254 0.903 0.840 1.000 0.900 CB 1.523 11 residues pruned to eliminate duplicates Z: 9 21.943 2.167 0.569 0.885 1.000 0.875 CA 1.648 9 residues pruned to eliminate duplicates Z: 12 5.932 1.630 0.362 0.332 0.727 0.636 N 1.331 Z: 8 6.965 1.928 0.110 0.600 0.857 0.571 CB 1.304 7 residues pruned to eliminate duplicates Z: 15 22.466 2.275 0.623 0.672 0.857 0.714 CA 1.619 14 residues pruned to eliminate duplicates Z: 14 25.545 2.416 0.592 0.642 0.923 0.692 CA 1.747 14 residues pruned to eliminate duplicates Z: 12 7.421 1.820 0.440 0.567 0.818 0.636 CB 0.978 Z: 10 7.977 1.939 0.224 0.501 0.778 0.556 N 1.439 Z: 16 22.448 2.297 0.586 0.559 0.800 0.533 CA 1.878 16 residues pruned to eliminate duplicates Z: 12 21.762 2.183 0.441 0.886 1.000 0.636 CA 1.505 9 residues pruned to eliminate duplicates Z: 14 7.691 1.539 0.626 0.394 0.846 0.154 CB 1.127 14 residues pruned to eliminate duplicates Z: 7 27.211 2.261 0.948 0.865 1.000 1.000 CA 1.848 7 residues pruned to eliminate duplicates Z: 8 6.004 1.459 0.729 0.493 0.714 0.714 O 1.268 Z: 10 22.490 2.121 0.695 0.883 1.000 0.889 CB 1.509 10 residues pruned to eliminate duplicates Z: 10 3.829 1.815 0.101 0.451 0.667 0.556 N 1.007 11 residues pruned to eliminate duplicates Z: 16 20.483 2.228 0.490 0.634 0.800 0.467 CA 1.756 16 residues pruned to eliminate duplicates Z: 7 9.277 1.680 0.332 0.818 1.000 0.667 CA 1.285 7 residues pruned to eliminate duplicates Z: 18 13.122 1.926 0.444 0.490 0.941 0.529 CB 1.228 18 residues pruned to eliminate duplicates Z: 12 17.825 2.106 0.521 0.842 1.000 0.909 CB 1.251 11 residues pruned to eliminate duplicates Z: 11 23.774 2.196 0.701 0.861 1.000 0.900 CA 1.479 11 residues pruned to eliminate duplicates Z: 12 24.197 2.139 0.613 0.920 1.000 0.545 CA 1.490 12 residues pruned to eliminate duplicates Z: 13 9.003 1.924 0.118 0.470 0.917 0.667 CA 1.359 13 residues pruned to eliminate duplicates Z: 8 10.042 1.827 0.472 0.806 1.000 0.714 CB 1.080 7 residues pruned to eliminate duplicates Z: 10 20.064 2.131 0.343 0.894 1.000 1.000 CA 1.677 10 residues pruned to eliminate duplicates Z: 13 14.123 1.986 0.248 0.610 1.000 0.667 CB 1.483 13 residues pruned to eliminate duplicates Z: 8 12.212 1.931 0.421 0.798 1.000 0.714 CA 1.296 8 residues pruned to eliminate duplicates Z: 18 11.877 1.881 0.612 0.434 0.882 0.647 CB 1.153 21 residues pruned to eliminate duplicates Z: 16 24.093 2.037 0.684 0.811 0.933 0.733 CA 1.482 16 residues pruned to eliminate duplicates Z: 8 11.955 1.809 0.485 0.823 1.000 0.857 N 1.271 Z: 8 8.697 1.972 0.334 0.686 1.000 0.714 CB 1.054 8 residues pruned to eliminate duplicates Z: 11 6.428 1.598 0.435 0.326 1.000 0.300 N 1.074 7 residues pruned to eliminate duplicates Z: 16 28.127 1.993 0.849 0.862 1.000 0.667 CA 1.446 16 residues pruned to eliminate duplicates Z: 11 15.352 1.861 0.525 0.640 1.000 0.800 CB 1.500 11 residues pruned to eliminate duplicates Z: 16 36.289 2.314 0.696 0.916 1.000 0.800 CB 1.686 16 residues pruned to eliminate duplicates Z: 19 12.605 1.836 0.542 0.432 0.778 0.611 CB 1.448 18 residues pruned to eliminate duplicates Z: 9 15.009 1.909 0.379 0.800 1.000 0.875 CA 1.550 8 residues pruned to eliminate duplicates Z: 9 11.714 1.784 0.528 0.735 0.875 0.625 CB 1.406 9 residues pruned to eliminate duplicates Z: 6 11.608 1.748 1.112 0.823 0.800 0.800 CB 1.329 6 residues pruned to eliminate duplicates Z: 6 3.758 1.547 0.212 0.558 0.800 0.600 CB 1.059 Z: 9 17.660 1.981 0.796 0.696 1.000 0.875 CB 1.468 8 residues pruned to eliminate duplicates Z: 11 5.327 1.582 0.219 0.331 0.800 0.600 O 1.315 11 residues pruned to eliminate duplicates Z: 8 16.432 1.996 0.505 0.814 1.000 0.857 CB 1.574 12 residues pruned to eliminate duplicates Z: 17 38.203 2.362 0.638 0.898 1.000 0.875 CB 1.766 17 residues pruned to eliminate duplicates Z: 9 11.591 1.801 0.296 0.847 1.000 0.875 N 1.304 9 residues pruned to eliminate duplicates Z: 10 16.123 1.874 0.434 0.775 1.000 0.778 CA 1.568 9 residues pruned to eliminate duplicates Z: 19 22.446 2.166 0.647 0.580 0.889 0.722 CB 1.545 19 residues pruned to eliminate duplicates Z: 13 23.399 2.120 0.676 0.686 0.917 0.583 N 1.749 13 residues pruned to eliminate duplicates Z: 9 9.205 1.843 0.418 0.814 0.875 0.750 CA 1.084 Z: 9 8.161 1.530 1.014 0.290 1.000 0.500 CA 1.185 Z: 6 9.169 2.143 0.170 0.594 0.800 0.600 C 1.869 6 residues pruned to eliminate duplicates Z: 8 9.126 1.730 0.738 0.590 0.857 0.571 CB 1.227 Z: 18 14.308 1.931 0.455 0.431 0.882 0.471 CB 1.503 18 residues pruned to eliminate duplicates Z: 8 12.131 1.912 0.648 0.881 0.857 0.714 CA 1.230 9 residues pruned to eliminate duplicates Z: 7 10.867 2.081 0.020 0.864 1.000 0.833 N 1.532 10 residues pruned to eliminate duplicates Z: 8 16.700 2.040 0.492 0.798 1.000 0.857 CB 1.598 8 residues pruned to eliminate duplicates Z: 8 11.555 1.955 0.398 0.762 1.000 0.571 CA 1.267 7 residues pruned to eliminate duplicates Z: 10 8.803 2.040 0.369 0.708 0.667 0.556 CB 1.305 10 residues pruned to eliminate duplicates Z: 6 3.946 1.906 0.136 0.283 0.800 0.400 CB 1.302 6 residues pruned to eliminate duplicates Z: 6 2.865 1.394 0.054 0.664 0.800 0.600 O 0.936 Z: 9 15.840 2.037 0.568 0.836 1.000 0.875 CA 1.313 9 residues pruned to eliminate duplicates Z: 8 14.807 2.023 0.494 0.823 1.000 0.857 CA 1.400 8 residues pruned to eliminate duplicates Z: 18 14.443 1.912 0.528 0.424 0.882 0.588 CB 1.469 18 residues pruned to eliminate duplicates Z: 18 33.778 2.258 0.570 0.896 1.000 0.824 CA 1.655 18 residues pruned to eliminate duplicates Z: 8 7.154 1.684 0.502 0.373 0.857 0.286 N 1.429 Z: 6 2.900 1.804 0.231 0.394 0.800 0.600 N 0.816 Z: 18 10.643 1.880 0.216 0.346 0.882 0.588 CB 1.512 18 residues pruned to eliminate duplicates Z: 8 9.520 1.939 0.288 0.862 0.857 0.714 CA 1.234 8 residues pruned to eliminate duplicates Z: 6 2.861 1.543 -0.168 0.511 1.000 0.400 N 0.986 Z: 9 12.982 1.754 0.404 0.791 1.000 0.750 CA 1.444 9 residues pruned to eliminate duplicates Z: 13 9.292 1.790 0.705 0.425 0.750 0.500 N 1.267 13 residues pruned to eliminate duplicates Z: 12 9.884 1.987 0.253 0.846 0.909 0.818 CA 0.978 12 residues pruned to eliminate duplicates Z: 15 10.467 1.764 0.439 0.465 0.929 0.786 CB 1.231 15 residues pruned to eliminate duplicates Z: 10 18.917 2.169 0.803 0.852 0.889 0.556 CB 1.342 10 residues pruned to eliminate duplicates Z: 7 2.398 1.505 0.400 0.358 0.667 0.500 N 0.812 Z: 7 3.476 1.677 0.167 0.484 0.667 0.667 CB 1.105 7 residues pruned to eliminate duplicates Z: 8 9.140 1.852 0.530 0.793 0.857 0.429 CA 1.101 8 residues pruned to eliminate duplicates Z: 14 32.227 2.218 0.668 0.903 1.000 0.769 CB 1.722 14 residues pruned to eliminate duplicates Z: 17 7.897 1.839 0.257 0.474 0.688 0.500 CA 1.276 17 residues pruned to eliminate duplicates Z: 10 9.749 1.780 0.376 0.481 1.000 0.667 CB 1.353 10 residues pruned to eliminate duplicates Z: 6 12.520 1.986 0.544 0.817 1.000 0.600 CA 1.386 6 residues pruned to eliminate duplicates Z: 6 9.256 1.955 0.284 0.592 1.000 0.800 CB 1.510 6 residues pruned to eliminate duplicates Z: 10 12.463 1.805 0.520 0.812 1.000 0.778 N 1.154 10 residues pruned to eliminate duplicates Z: 15 10.205 2.029 0.198 0.428 0.857 0.571 CB 1.410 15 residues pruned to eliminate duplicates Z: 10 3.183 1.717 0.427 0.341 0.444 0.333 C 1.159 Z: 7 5.600 1.735 0.014 0.858 1.000 0.833 CB 0.957 Z: 12 16.146 1.853 0.541 0.869 0.909 0.636 CB 1.369 12 residues pruned to eliminate duplicates Z: 13 10.706 1.882 0.602 0.524 0.833 0.583 CB 1.201 13 residues pruned to eliminate duplicates Z: 7 8.517 1.942 0.218 0.637 0.833 0.500 C 1.551 7 residues pruned to eliminate duplicates Z: 7 15.373 1.859 0.770 0.810 1.000 0.500 CB 1.456 8 residues pruned to eliminate duplicates Z: 6 3.715 1.861 0.089 0.816 0.800 0.800 CB 0.779 6 residues pruned to eliminate duplicates Z: 6 7.944 1.963 0.321 0.607 0.800 0.800 N 1.548 7 residues pruned to eliminate duplicates Z: 13 20.010 1.995 0.474 0.906 1.000 0.750 CA 1.398 13 residues pruned to eliminate duplicates Z: 7 2.187 1.842 0.288 0.199 0.667 0.500 CB 0.807 Z: 10 4.912 1.603 0.415 0.356 0.667 0.556 CB 1.265 7 residues pruned to eliminate duplicates Z: 7 5.619 1.590 0.876 0.707 0.667 0.500 CB 0.956 Z: 8 4.184 1.219 1.060 0.264 0.857 0.429 CB 0.961 Z: 12 3.610 1.707 0.073 0.298 0.909 0.455 CB 0.818 Z: 17 19.956 1.990 0.873 0.682 0.812 0.688 CB 1.394 17 residues pruned to eliminate duplicates Z: 8 5.824 1.753 0.696 0.413 0.857 0.571 CA 0.946 7 1.974 1.315 0.926 0.164 0.667 0.167 CB 0.719 ? Z: 11 7.450 1.668 0.337 0.471 0.800 0.800 N 1.360 6 residues pruned to eliminate duplicates Z: 8 2.816 1.614 0.513 0.400 0.571 0.571 N 0.848 Z: 9 6.480 1.811 0.411 0.330 0.750 0.500 CA 1.440 9 residues pruned to eliminate duplicates Z: 10 6.167 1.776 0.103 0.370 1.000 0.667 CB 1.206 10 residues pruned to eliminate duplicates Z: 9 8.689 1.856 0.176 0.507 1.000 0.625 CB 1.398 Z: 7 9.970 1.982 0.180 0.781 1.000 0.667 CB 1.358 7 residues pruned to eliminate duplicates Z: 11 13.213 1.738 0.505 0.749 0.900 0.600 N 1.421 11 residues pruned to eliminate duplicates Z: 11 19.403 2.126 0.665 0.860 0.900 0.500 CA 1.416 11 residues pruned to eliminate duplicates Z: 9 18.043 1.948 0.970 0.784 1.000 0.625 CA 1.294 9 residues pruned to eliminate duplicates Z: 9 7.888 1.883 0.260 0.813 0.875 0.625 CA 1.023 9 residues pruned to eliminate duplicates Z: 7 5.619 1.805 -0.078 0.514 1.000 0.667 CB 1.360 Z: 10 7.365 1.803 0.176 0.372 0.889 0.667 CA 1.494 7 residues pruned to eliminate duplicates Z: 6 4.136 1.851 -0.103 0.551 0.800 0.600 C 1.325 6 residues pruned to eliminate duplicates Z: 16 12.327 1.989 0.443 0.505 0.867 0.533 CB 1.272 16 residues pruned to eliminate duplicates Z: 9 5.626 1.788 0.181 0.553 0.875 0.750 CB 1.022 Z: 6 3.707 1.579 -0.185 0.580 1.000 0.600 CB 1.192 Z: 6 3.145 1.316 0.482 0.338 1.000 0.600 CB 0.861 Z: 15 29.394 2.187 0.777 0.906 0.929 0.500 CB 1.548 15 residues pruned to eliminate duplicates Z: 10 15.746 1.958 0.598 0.830 0.889 0.556 CB 1.418 10 residues pruned to eliminate duplicates Z: 10 11.474 1.859 0.588 0.811 0.889 0.667 CA 1.111 10 residues pruned to eliminate duplicates Z: 6 3.249 1.496 0.259 0.452 1.000 0.400 CB 0.810 Z: 8 10.788 1.851 0.541 0.768 1.000 0.714 CA 1.128 8 residues pruned to eliminate duplicates Z: 8 11.720 1.862 0.390 0.781 1.000 0.714 CB 1.336 8 residues pruned to eliminate duplicates Z: 8 5.234 1.718 0.526 0.861 1.000 0.714 CB 0.555 8 residues pruned to eliminate duplicates Z: 10 14.564 1.756 0.575 0.792 1.000 0.778 CB 1.359 10 residues pruned to eliminate duplicates Z: 15 10.462 1.805 0.675 0.482 0.786 0.714 CB 1.199 15 residues pruned to eliminate duplicates Z: 9 5.341 1.506 0.010 0.849 1.000 1.000 CB 0.920 8 residues pruned to eliminate duplicates Z: 7 7.458 1.846 0.358 0.543 1.000 1.000 CB 1.165 Z: 8 6.675 1.726 0.530 0.617 0.857 0.571 N 0.998 8 residues pruned to eliminate duplicates Z: 15 27.368 2.063 0.807 0.853 0.929 0.571 CA 1.561 15 residues pruned to eliminate duplicates Z: 8 6.053 1.836 -0.050 0.616 1.000 0.857 CB 1.176 8 residues pruned to eliminate duplicates Z: 8 2.347 1.401 0.359 0.297 0.714 0.429 CB 0.818 Z: 8 8.549 1.731 0.661 0.486 1.000 0.571 CA 1.140 8 residues pruned to eliminate duplicates Z: 7 15.342 2.213 0.378 0.803 1.000 0.333 CA 1.576 7 residues pruned to eliminate duplicates Z: 16 6.025 1.595 0.232 0.324 0.800 0.333 CB 1.201 Z: 10 5.666 1.768 0.367 0.351 0.667 0.444 CA 1.376 Z: 9 5.959 1.843 0.165 0.441 0.750 0.625 CA 1.390 6 residues pruned to eliminate duplicates Z: 10 17.029 1.935 0.689 0.835 0.889 0.556 CA 1.464 10 residues pruned to eliminate duplicates Z: 6 2.660 1.236 0.189 0.497 0.800 0.800 O 1.016 Z: 18 43.302 2.230 1.085 0.916 1.000 0.882 CB 1.596 18 residues pruned to eliminate duplicates Z: 8 5.302 1.726 0.127 0.631 0.857 0.714 N 1.062 8 residues pruned to eliminate duplicates Z: 7 9.119 1.723 0.425 0.575 1.000 0.667 C 1.410 7 residues pruned to eliminate duplicates Z: 8 5.437 1.692 0.631 0.436 0.714 0.286 CB 1.114 Z: 14 25.424 2.209 0.772 0.857 0.923 0.692 CA 1.438 14 residues pruned to eliminate duplicates Z: 9 11.213 1.779 0.301 0.827 0.875 0.500 N 1.475 9 residues pruned to eliminate duplicates Z: 14 16.206 2.193 0.733 0.350 1.000 0.615 CA 1.392 12 residues pruned to eliminate duplicates Z: 6 2.415 1.641 0.230 0.888 1.000 1.000 CB 0.386 6 residues pruned to eliminate duplicates Z: 6 4.443 1.480 0.890 0.474 0.800 0.400 N 0.912 Z: 8 4.578 1.567 0.474 0.286 1.000 0.714 N 0.954 Z: 6 5.934 1.711 0.318 0.396 1.000 0.400 N 1.313 Z: 7 3.239 1.520 0.107 0.424 0.667 0.500 O 1.276 7 residues pruned to eliminate duplicates Z: 7 6.843 1.703 0.680 0.543 0.833 0.833 CB 1.123 Z: 7 5.938 1.762 0.157 0.525 0.833 0.333 CB 1.391 7 residues pruned to eliminate duplicates Z: 15 9.193 2.028 0.174 0.411 0.786 0.643 CB 1.442 7 residues pruned to eliminate duplicates Z: 8 4.610 1.559 0.100 0.507 0.857 0.571 CA 1.178 8 residues pruned to eliminate duplicates Z: 6 3.241 1.372 0.423 0.515 0.800 0.600 O 0.914 Z: 9 10.232 1.822 0.310 0.740 1.000 0.875 CA 1.222 8 residues pruned to eliminate duplicates Z: 9 5.040 1.304 0.448 0.549 0.875 0.500 CB 1.028 Z: 11 7.630 1.794 0.378 0.338 0.900 0.700 CB 1.294 11 residues pruned to eliminate duplicates Z: 6 6.089 1.607 0.029 0.875 1.000 0.800 CB 1.198 6 residues pruned to eliminate duplicates Z: 9 9.069 1.850 0.248 0.713 1.000 0.625 CB 1.144 9 residues pruned to eliminate duplicates 7 1.716 1.397 0.761 0.321 0.500 0.500 N 0.694 ? Z: 6 2.893 1.471 0.084 0.380 1.000 0.400 O 0.922 Z: 6 2.220 1.311 0.610 0.852 0.600 0.600 CB 0.580 Using tripeptides from previous cycle as seeds Z: 18 32.104 2.240 0.565 0.881 0.941 0.765 CA 1.709 18 residues pruned to eliminate duplicates Z: 18 34.257 2.264 0.728 0.809 0.941 0.706 CA 1.723 18 residues pruned to eliminate duplicates Z: 18 32.915 2.263 0.671 0.811 0.882 0.706 CA 1.824 18 residues pruned to eliminate duplicates Z: 22 26.847 2.094 0.599 0.686 0.952 0.762 CB 1.549 22 residues pruned to eliminate duplicates Z: 18 35.344 2.304 0.767 0.835 0.941 0.647 CB 1.675 18 residues pruned to eliminate duplicates Z: 18 31.717 2.316 0.564 0.797 1.000 0.706 CB 1.637 18 residues pruned to eliminate duplicates Z: 17 39.073 2.405 0.620 0.875 1.000 0.750 CA 1.823 17 residues pruned to eliminate duplicates Z: 18 35.750 2.298 0.712 0.809 0.941 0.529 CB 1.789 18 residues pruned to eliminate duplicates Z: 18 35.755 2.283 0.792 0.825 0.941 0.882 CB 1.700 18 residues pruned to eliminate duplicates Z: 18 40.242 2.253 0.937 0.815 0.941 0.588 CB 1.806 18 residues pruned to eliminate duplicates Z: 19 37.752 2.200 0.975 0.807 1.000 0.722 CB 1.566 19 residues pruned to eliminate duplicates Z: 19 36.018 2.232 0.804 0.781 1.000 0.778 CB 1.646 19 residues pruned to eliminate duplicates Z: 18 39.498 2.280 0.795 0.824 1.000 0.824 CB 1.768 18 residues pruned to eliminate duplicates Z: 17 43.066 2.376 0.834 0.877 1.000 0.750 CA 1.794 17 residues pruned to eliminate duplicates Z: 19 38.107 2.268 0.942 0.792 0.944 0.444 CB 1.671 19 residues pruned to eliminate duplicates Z: 8 9.652 1.619 0.731 0.513 0.857 0.571 C 1.500 15 residues pruned to eliminate duplicates Z: 6 4.954 1.395 0.544 0.395 1.000 0.800 C 1.149 6 residues pruned to eliminate duplicates Z: 6 7.320 1.692 0.699 0.638 0.800 0.600 CA 1.251 6 residues pruned to eliminate duplicates Z: 6 12.180 1.692 0.770 0.703 1.000 0.800 C 1.512 6 residues pruned to eliminate duplicates Z: 9 11.552 1.863 0.399 0.734 1.000 0.750 CB 1.270 9 residues pruned to eliminate duplicates Z: 10 10.082 1.855 0.347 0.621 0.889 0.778 CB 1.350 10 residues pruned to eliminate duplicates Z: 10 11.972 1.952 0.579 0.600 0.889 0.556 CB 1.324 8 residues pruned to eliminate duplicates Z: 6 6.549 1.885 1.166 0.288 0.800 0.600 CB 1.138 Z: 8 9.276 1.670 1.147 0.460 1.000 0.429 CA 1.018 Z: 6 4.256 1.548 0.280 0.309 1.000 0.800 N 1.188 6 residues pruned to eliminate duplicates Z: 9 6.456 1.867 0.231 0.258 0.875 0.375 CB 1.497 9 residues pruned to eliminate duplicates Z: 10 8.501 1.910 0.478 0.291 0.889 0.444 O 1.427 10 residues pruned to eliminate duplicates Z: 15 10.142 1.845 0.122 0.569 0.929 0.571 CB 1.319 15 residues pruned to eliminate duplicates Z: 12 14.402 1.950 0.232 0.733 1.000 0.455 CB 1.466 12 residues pruned to eliminate duplicates Z: 14 14.520 1.924 0.295 0.606 1.000 0.692 CB 1.462 14 residues pruned to eliminate duplicates Z: 9 14.129 1.844 0.821 0.774 1.000 0.750 CA 1.168 9 residues pruned to eliminate duplicates Z: 8 9.087 1.885 0.415 0.861 1.000 0.714 CA 0.946 8 residues pruned to eliminate duplicates Z: 10 4.929 1.748 0.315 0.422 0.667 0.556 N 1.162 8 residues pruned to eliminate duplicates Z: 7 5.052 1.397 0.556 0.446 1.000 0.667 CA 1.003 7 residues pruned to eliminate duplicates Z: 6 7.599 2.104 0.039 0.577 0.800 0.600 N 1.804 6 residues pruned to eliminate duplicates Z: 8 6.236 1.802 0.167 0.541 0.857 0.429 N 1.257 8 residues pruned to eliminate duplicates Z: 12 23.226 2.189 0.448 0.907 1.000 0.727 CA 1.571 12 residues pruned to eliminate duplicates Z: 12 23.418 2.138 0.518 0.915 1.000 0.909 CA 1.537 12 residues pruned to eliminate duplicates Z: 14 22.079 2.021 0.632 0.700 1.000 0.538 CA 1.547 12 residues pruned to eliminate duplicates Z: 11 27.017 2.163 0.738 0.909 1.000 0.700 CA 1.613 11 residues pruned to eliminate duplicates Z: 13 12.065 1.941 0.650 0.466 0.750 0.500 CB 1.501 13 residues pruned to eliminate duplicates Z: 11 14.898 1.959 0.841 0.681 0.900 0.600 CB 1.229 11 residues pruned to eliminate duplicates Z: 14 19.744 1.940 0.731 0.708 0.923 0.615 CB 1.463 14 residues pruned to eliminate duplicates Z: 10 19.615 2.111 0.812 0.736 0.889 0.444 CA 1.556 10 residues pruned to eliminate duplicates Z: 13 11.873 1.889 0.631 0.517 0.833 0.750 CA 1.313 13 residues pruned to eliminate duplicates Z: 6 4.515 1.432 0.045 0.697 1.000 0.400 O 1.127 6 residues pruned to eliminate duplicates Z: 6 11.159 1.979 0.742 0.760 0.800 0.400 CA 1.437 6 residues pruned to eliminate duplicates Z: 10 9.819 1.872 0.322 0.535 1.000 0.667 CB 1.278 9 residues pruned to eliminate duplicates Z: 8 9.934 1.874 0.296 0.791 1.000 0.571 CB 1.197 8 residues pruned to eliminate duplicates Z: 6 11.105 1.988 0.490 0.796 1.000 0.800 CA 1.294 6 residues pruned to eliminate duplicates Z: 6 6.557 1.582 0.211 0.715 1.000 0.600 CA 1.259 6 residues pruned to eliminate duplicates Z: 7 8.733 1.673 0.690 0.499 1.000 0.667 N 1.262 6 residues pruned to eliminate duplicates Z: 7 3.938 1.205 0.406 0.510 1.000 0.833 N 0.940 Z: 12 14.285 2.070 0.387 0.871 0.909 0.818 CA 1.204 12 residues pruned to eliminate duplicates Z: 13 15.225 2.046 0.646 0.697 0.833 0.667 CA 1.308 13 residues pruned to eliminate duplicates Z: 11 20.518 2.220 0.859 0.786 1.000 0.800 CA 1.222 11 residues pruned to eliminate duplicates Z: 17 14.662 1.868 0.630 0.583 0.875 0.625 CB 1.270 17 residues pruned to eliminate duplicates Z: 11 22.126 2.247 0.804 0.788 1.000 0.600 CA 1.340 11 residues pruned to eliminate duplicates Z: 14 14.239 1.962 0.553 0.628 0.923 0.615 CA 1.244 14 residues pruned to eliminate duplicates Z: 14 13.423 1.991 0.490 0.620 0.923 0.538 CA 1.214 14 residues pruned to eliminate duplicates Z: 13 20.049 2.103 0.743 0.716 0.917 0.583 CB 1.416 13 residues pruned to eliminate duplicates Z: 12 19.606 2.123 0.508 0.858 1.000 0.909 CA 1.360 12 residues pruned to eliminate duplicates Z: 12 21.398 2.142 0.663 0.866 1.000 0.909 CA 1.326 12 residues pruned to eliminate duplicates Z: 6 4.872 1.396 0.481 0.797 0.800 0.400 N 1.016 Z: 6 4.425 1.397 0.557 0.602 0.800 0.400 O 1.033 6 residues pruned to eliminate duplicates Z: 6 3.060 1.447 0.589 0.575 0.600 0.400 O 0.923 6 residues pruned to eliminate duplicates Z: 10 9.127 1.892 0.508 0.457 0.889 0.667 CB 1.254 10 residues pruned to eliminate duplicates Z: 17 12.070 1.960 0.250 0.506 0.938 0.625 CB 1.305 17 residues pruned to eliminate duplicates Z: 18 12.453 1.904 0.455 0.526 0.824 0.588 CB 1.290 18 residues pruned to eliminate duplicates Z: 18 14.712 1.949 0.372 0.504 0.941 0.647 CB 1.412 18 residues pruned to eliminate duplicates Z: 17 16.266 1.977 0.580 0.515 0.938 0.625 CB 1.368 18 residues pruned to eliminate duplicates 6 1.682 1.344 0.500 0.297 0.600 0.400 N 0.780 ? Z: 7 2.330 1.417 0.063 0.425 0.667 0.333 CB 1.025 7 residues pruned to eliminate duplicates Z: 18 12.903 1.921 0.402 0.388 0.882 0.647 CB 1.482 17 residues pruned to eliminate duplicates Z: 7 3.793 1.649 0.271 0.325 0.667 0.500 CB 1.344 7 residues pruned to eliminate duplicates Z: 15 10.667 1.776 0.248 0.503 1.000 0.714 CB 1.283 16 residues pruned to eliminate duplicates Z: 7 7.070 1.958 -0.049 0.822 1.000 0.833 CB 1.173 5 residues pruned to eliminate duplicates Z: 9 9.620 1.814 0.065 0.852 1.000 0.875 CB 1.302 9 residues pruned to eliminate duplicates Z: 8 9.573 1.771 0.689 0.763 1.000 0.857 CB 0.958 7 residues pruned to eliminate duplicates Z: 7 7.364 1.912 0.064 0.849 1.000 1.000 CB 1.095 7 residues pruned to eliminate duplicates Z: 9 5.632 1.569 0.445 0.385 0.875 0.375 CB 1.134 9 residues pruned to eliminate duplicates Z: 6 8.396 1.973 0.128 0.743 1.000 0.800 CB 1.357 Z: 10 11.055 1.805 0.377 0.734 0.889 0.667 CA 1.352 10 residues pruned to eliminate duplicates Z: 10 15.715 1.896 0.465 0.804 1.000 0.889 CA 1.447 10 residues pruned to eliminate duplicates Z: 9 10.498 1.821 0.304 0.726 0.875 0.625 N 1.457 9 residues pruned to eliminate duplicates Z: 10 14.583 1.862 0.380 0.827 1.000 0.778 N 1.425 10 residues pruned to eliminate duplicates Z: 11 10.368 1.816 0.300 0.674 0.900 0.600 N 1.315 11 residues pruned to eliminate duplicates Z: 9 11.477 1.858 0.436 0.714 0.875 0.750 N 1.431 9 residues pruned to eliminate duplicates Z: 12 12.101 1.687 0.350 0.679 1.000 0.545 N 1.358 12 residues pruned to eliminate duplicates Z: 14 20.260 2.488 0.582 0.506 0.923 0.769 CA 1.537 14 residues pruned to eliminate duplicates Z: 15 22.931 2.496 0.396 0.571 0.929 0.714 CA 1.769 15 residues pruned to eliminate duplicates Z: 20 27.837 2.247 0.634 0.656 0.947 0.632 CA 1.589 20 residues pruned to eliminate duplicates Z: 17 22.164 2.319 0.698 0.471 0.812 0.500 CA 1.783 17 residues pruned to eliminate duplicates Z: 16 25.597 2.399 0.758 0.545 0.933 0.800 CA 1.606 15 residues pruned to eliminate duplicates Z: 15 28.288 2.169 0.571 0.867 1.000 0.786 CA 1.622 15 residues pruned to eliminate duplicates Z: 20 26.098 2.212 0.603 0.671 0.947 0.789 CA 1.522 20 residues pruned to eliminate duplicates Z: 20 26.036 2.132 0.545 0.650 1.000 0.632 CA 1.576 20 residues pruned to eliminate duplicates Z: 15 27.711 2.474 0.786 0.573 0.929 0.714 CA 1.682 15 residues pruned to eliminate duplicates Z: 19 29.617 2.271 0.617 0.675 0.944 0.722 CA 1.713 19 residues pruned to eliminate duplicates Z: 15 28.259 2.474 0.688 0.528 0.929 0.571 CA 1.893 15 residues pruned to eliminate duplicates Z: 18 37.185 2.315 0.837 0.778 1.000 0.882 CA 1.659 20 residues pruned to eliminate duplicates Z: 13 31.475 2.291 0.737 0.858 1.000 0.583 CA 1.682 13 residues pruned to eliminate duplicates Z: 19 36.123 2.320 0.736 0.739 1.000 0.667 CA 1.706 19 residues pruned to eliminate duplicates Z: 21 31.724 2.165 0.732 0.718 1.000 0.700 CA 1.552 21 residues pruned to eliminate duplicates Z: 19 33.538 2.313 0.766 0.707 1.000 0.722 CA 1.603 19 residues pruned to eliminate duplicates Z: 18 18.369 2.137 0.605 0.512 0.824 0.588 CA 1.558 18 residues pruned to eliminate duplicates Z: 7 10.742 2.175 0.135 0.538 1.000 0.833 CB 1.712 7 residues pruned to eliminate duplicates Z: 12 14.653 2.006 0.443 0.555 0.909 0.727 CB 1.590 12 residues pruned to eliminate duplicates Z: 10 10.341 1.993 0.454 0.607 0.889 0.667 CA 1.209 10 residues pruned to eliminate duplicates Z: 11 15.020 2.025 0.454 0.642 1.000 0.900 CB 1.413 11 residues pruned to eliminate duplicates Z: 14 11.773 1.874 0.515 0.503 0.846 0.769 CB 1.355 14 residues pruned to eliminate duplicates Z: 11 11.425 1.979 0.417 0.606 0.900 0.800 CB 1.294 11 residues pruned to eliminate duplicates Z: 15 11.660 1.795 0.519 0.499 0.857 0.571 CB 1.334 15 residues pruned to eliminate duplicates Z: 17 10.301 1.925 0.252 0.511 0.938 0.688 CB 1.128 17 residues pruned to eliminate duplicates Z: 13 13.184 1.919 0.564 0.519 0.917 0.583 CB 1.358 13 residues pruned to eliminate duplicates Z: 12 7.962 2.004 0.077 0.432 0.727 0.545 CB 1.642 12 residues pruned to eliminate duplicates Z: 18 14.419 1.862 0.471 0.477 0.941 0.588 CB 1.387 18 residues pruned to eliminate duplicates Z: 13 9.080 1.610 0.524 0.383 0.917 0.333 N 1.320 13 residues pruned to eliminate duplicates Z: 24 14.214 1.967 0.559 0.407 0.783 0.609 CB 1.361 36 residues pruned to eliminate duplicates Z: 14 11.876 1.999 0.299 0.464 0.846 0.615 N 1.555 14 residues pruned to eliminate duplicates Z: 22 13.911 1.953 0.425 0.396 0.810 0.571 CB 1.503 22 residues pruned to eliminate duplicates Z: 8 9.969 2.207 0.213 0.522 0.714 0.571 N 1.929 8 residues pruned to eliminate duplicates Z: 6 9.140 2.217 0.086 0.594 0.800 0.800 N 1.941 6 residues pruned to eliminate duplicates Z: 31 21.302 2.045 0.430 0.520 0.933 0.633 CB 1.397 38 residues pruned to eliminate duplicates Z: 7 5.144 1.405 0.395 0.503 1.000 0.500 N 1.068 7 residues pruned to eliminate duplicates Z: 14 7.633 1.962 0.187 0.393 0.692 0.538 CB 1.469 14 residues pruned to eliminate duplicates Z: 11 10.439 1.992 0.184 0.563 0.900 0.700 CB 1.463 11 residues pruned to eliminate duplicates Z: 21 23.109 2.072 0.476 0.631 1.000 0.700 CB 1.494 21 residues pruned to eliminate duplicates Z: 34 24.012 2.018 0.428 0.563 0.909 0.667 CB 1.502 33 residues pruned to eliminate duplicates Z: 10 20.201 2.170 0.388 0.891 1.000 0.889 CB 1.607 10 residues pruned to eliminate duplicates Z: 34 23.566 2.040 0.447 0.552 0.909 0.636 CB 1.453 33 residues pruned to eliminate duplicates Z: 9 19.592 2.208 0.503 0.878 1.000 1.000 CA 1.514 10 residues pruned to eliminate duplicates Z: 9 22.015 2.170 0.602 0.885 1.000 1.000 CA 1.617 9 residues pruned to eliminate duplicates Z: 10 23.006 2.162 0.557 0.887 1.000 0.889 CB 1.642 10 residues pruned to eliminate duplicates Z: 10 28.146 2.165 0.808 0.897 1.000 0.889 CB 1.716 10 residues pruned to eliminate duplicates Z: 9 23.600 2.211 0.604 0.890 1.000 0.875 CA 1.692 9 residues pruned to eliminate duplicates Z: 19 25.213 2.187 0.356 0.699 0.944 0.778 CB 1.770 19 residues pruned to eliminate duplicates Z: 9 14.064 1.954 0.491 0.777 1.000 0.625 CB 1.336 9 residues pruned to eliminate duplicates Z: 9 12.989 1.980 0.697 0.671 0.875 0.625 CA 1.334 9 residues pruned to eliminate duplicates Z: 14 13.827 1.843 0.555 0.547 0.846 0.846 CA 1.511 11 residues pruned to eliminate duplicates Z: 9 16.768 1.951 0.782 0.824 1.000 0.750 CA 1.288 9 residues pruned to eliminate duplicates Z: 14 12.471 1.858 0.557 0.621 0.846 0.615 CB 1.261 13 residues pruned to eliminate duplicates Z: 7 13.503 2.221 0.668 0.815 0.833 0.667 CA 1.358 7 residues pruned to eliminate duplicates Z: 11 15.584 1.896 0.754 0.665 0.900 0.600 CB 1.413 11 residues pruned to eliminate duplicates Z: 12 11.616 1.984 0.506 0.535 0.818 0.364 CA 1.384 12 residues pruned to eliminate duplicates Z: 11 12.554 1.913 0.582 0.612 0.800 0.500 CA 1.474 11 residues pruned to eliminate duplicates 213 residues left after pruning, divided into chains as follows: A: 18 B: 9 C: 10 D: 10 E: 12 F: 10 G: 14 H: 9 I: 7 J: 6 K: 16 L: 10 M: 6 N: 10 O: 18 P: 32 Q: 16 CC for partial structure against native data = 17.87 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.493, Connect. = 0.661 for dens.mod. cycle 1 = 0.300, Contrast = 0.562, Connect. = 0.686 for dens.mod. cycle 2 = 0.300, Contrast = 0.609, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.597, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.592, Connect. = 0.729 for dens.mod. cycle 5 = 0.300, Contrast = 0.587, Connect. = 0.733 for dens.mod. cycle 6 = 0.300, Contrast = 0.584, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.581, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.578, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.576, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2556 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 465 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 33.711 2.409 0.453 0.934 1.000 0.812 CB 1.680 B: 14 32.779 2.438 0.708 0.889 0.923 0.385 CB 1.703 14 residues pruned to eliminate duplicates C: 15 27.471 2.173 0.605 0.849 1.000 0.643 CA 1.560 D: 18 28.222 2.151 0.491 0.895 1.000 0.882 CA 1.530 18 residues pruned to eliminate duplicates E: 17 40.807 2.334 0.947 0.912 1.000 0.875 CB 1.590 17 residues pruned to eliminate duplicates F: 15 25.628 2.129 0.683 0.858 1.000 0.643 CA 1.408 14 residues pruned to eliminate duplicates G: 15 20.771 2.084 0.404 0.876 0.929 0.786 CA 1.485 15 residues pruned to eliminate duplicates H: 8 14.976 1.996 0.687 0.726 1.000 0.857 CA 1.371 I: 9 15.763 2.016 0.791 0.783 0.875 0.375 CB 1.375 J: 8 7.083 2.047 0.203 0.444 0.714 0.286 CB 1.613 K: 16 25.644 2.108 0.567 0.862 1.000 0.800 CA 1.472 17 residues pruned to eliminate duplicates L: 15 29.291 2.176 0.872 0.841 1.000 0.857 CA 1.433 15 residues pruned to eliminate duplicates M: 8 15.345 2.202 0.567 0.828 1.000 0.857 CA 1.266 N: 15 19.582 2.013 0.500 0.859 1.000 0.786 CA 1.275 15 residues pruned to eliminate duplicates O: 6 8.982 2.204 0.566 0.479 0.600 0.600 N 1.982 8 residues pruned to eliminate duplicates P: 14 18.761 2.085 0.598 0.852 0.923 0.538 CB 1.252 Q: 7 5.204 1.879 0.331 0.471 0.667 0.500 N 1.313 R: 11 21.965 2.159 0.952 0.842 0.900 0.600 CB 1.365 13 residues pruned to eliminate duplicates S: 8 14.264 2.220 0.572 0.756 0.857 0.714 CA 1.435 8 residues pruned to eliminate duplicates T: 8 13.827 2.220 0.414 0.793 0.857 0.714 CA 1.502 8 residues pruned to eliminate duplicates U: 10 6.100 2.035 0.215 0.352 0.556 0.444 CB 1.737 7 residues pruned to eliminate duplicates V: 26 14.365 2.020 0.301 0.414 0.800 0.680 CB 1.494 9 residues pruned to eliminate duplicates W: 17 42.248 2.413 0.798 0.910 1.000 0.875 CB 1.726 18 residues pruned to eliminate duplicates X: 9 20.404 2.100 0.575 0.919 1.000 1.000 CA 1.537 Y: 17 31.608 2.380 0.385 0.908 1.000 0.812 CA 1.702 16 residues pruned to eliminate duplicates Z: 9 22.529 2.122 0.782 0.912 1.000 1.000 CA 1.492 9 residues pruned to eliminate duplicates Z: 13 20.875 2.205 0.572 0.877 1.000 0.750 CA 1.263 11 residues pruned to eliminate duplicates Z: 16 24.515 2.283 0.696 0.630 0.867 0.467 CA 1.670 12 residues pruned to eliminate duplicates Z: 8 11.630 2.057 0.485 0.591 0.857 0.714 CA 1.540 8 residues pruned to eliminate duplicates Z: 17 42.980 2.408 0.792 0.942 1.000 1.000 CB 1.727 17 residues pruned to eliminate duplicates Z: 9 24.062 2.090 0.993 0.853 1.000 1.000 CB 1.510 9 residues pruned to eliminate duplicates Z: 13 16.010 1.926 0.602 0.867 0.833 0.500 CA 1.315 9 residues pruned to eliminate duplicates Z: 17 31.925 2.331 0.515 0.907 1.000 0.938 CB 1.605 17 residues pruned to eliminate duplicates Z: 10 7.798 2.015 0.096 0.475 0.778 0.667 N 1.552 Z: 12 15.643 1.838 0.697 0.773 1.000 0.636 CA 1.188 12 residues pruned to eliminate duplicates Z: 10 21.092 2.211 0.681 0.899 1.000 0.667 CA 1.352 11 residues pruned to eliminate duplicates Z: 16 34.954 2.390 0.520 0.933 1.000 0.933 CB 1.735 16 residues pruned to eliminate duplicates Z: 9 6.051 1.735 0.244 0.462 0.875 0.750 CB 1.179 Z: 17 41.271 2.371 0.813 0.935 1.000 0.938 CB 1.674 17 residues pruned to eliminate duplicates Z: 10 18.242 2.309 0.544 0.856 0.778 0.556 CA 1.616 11 residues pruned to eliminate duplicates Z: 17 39.554 2.389 0.814 0.894 0.938 0.938 CB 1.746 17 residues pruned to eliminate duplicates Z: 17 43.860 2.389 0.954 0.903 1.000 0.750 CB 1.674 17 residues pruned to eliminate duplicates Z: 18 37.186 2.293 0.700 0.902 1.000 0.765 CB 1.651 18 residues pruned to eliminate duplicates Z: 8 19.513 2.204 0.745 0.785 1.000 0.571 CA 1.492 8 residues pruned to eliminate duplicates Z: 9 12.804 1.864 0.574 0.711 1.000 0.875 CA 1.274 Z: 9 21.270 2.092 0.738 0.888 1.000 0.875 CB 1.490 9 residues pruned to eliminate duplicates Z: 11 11.674 1.731 0.607 0.607 0.900 0.600 CB 1.332 Z: 7 18.133 2.153 0.745 0.820 1.000 0.833 CB 1.492 9 residues pruned to eliminate duplicates Z: 10 23.151 2.423 0.361 0.880 1.000 0.667 CA 1.696 10 residues pruned to eliminate duplicates Z: 8 18.089 2.005 0.916 0.768 0.857 0.714 N 1.638 7 residues pruned to eliminate duplicates Z: 19 8.872 1.629 0.377 0.351 0.944 0.389 CB 1.159 Z: 8 23.933 2.182 0.878 0.825 1.000 0.714 N 1.665 8 residues pruned to eliminate duplicates Z: 10 11.853 1.830 0.679 0.749 1.000 0.778 CA 1.030 10 residues pruned to eliminate duplicates Z: 9 21.027 2.102 0.700 0.842 1.000 0.875 CA 1.550 9 residues pruned to eliminate duplicates Z: 8 18.308 2.179 0.724 0.791 1.000 1.000 CA 1.426 8 residues pruned to eliminate duplicates Z: 14 19.455 2.169 0.651 0.869 0.923 0.846 CA 1.192 14 residues pruned to eliminate duplicates Z: 8 6.555 1.653 0.120 0.613 0.857 0.571 N 1.403 6 1.045 1.584 0.113 0.481 0.800 0.600 CB 0.338 ? Z: 16 20.442 2.263 0.661 0.564 0.867 0.467 CA 1.522 16 residues pruned to eliminate duplicates Z: 16 28.344 2.274 0.733 0.818 1.000 0.733 CA 1.409 16 residues pruned to eliminate duplicates Z: 13 21.727 2.151 0.902 0.796 0.917 0.500 CA 1.291 13 residues pruned to eliminate duplicates Z: 10 12.749 1.951 0.504 0.585 1.000 0.556 CB 1.334 14 residues pruned to eliminate duplicates Z: 16 21.592 2.035 0.595 0.861 1.000 0.800 CA 1.262 16 residues pruned to eliminate duplicates Z: 14 8.372 1.844 0.249 0.358 0.923 0.462 CB 1.274 14 residues pruned to eliminate duplicates Z: 11 20.110 2.099 0.643 0.835 1.000 0.700 CB 1.381 11 residues pruned to eliminate duplicates Z: 14 26.525 2.166 0.710 0.860 1.000 0.692 CA 1.461 14 residues pruned to eliminate duplicates Z: 9 10.929 1.991 0.301 0.614 1.000 0.750 CB 1.340 10 residues pruned to eliminate duplicates Z: 13 13.743 1.890 0.400 0.520 1.000 0.667 CB 1.470 13 residues pruned to eliminate duplicates Z: 16 17.776 1.943 0.625 0.696 0.867 0.667 CB 1.403 13 residues pruned to eliminate duplicates Z: 9 14.393 1.903 0.676 0.782 1.000 0.875 CA 1.245 9 residues pruned to eliminate duplicates Z: 9 16.017 1.891 0.639 0.856 1.000 0.875 CA 1.347 9 residues pruned to eliminate duplicates Z: 13 6.741 1.937 -0.040 0.432 0.917 0.667 CB 1.225 13 residues pruned to eliminate duplicates Z: 11 24.128 2.350 0.784 0.925 0.900 0.600 CA 1.419 11 residues pruned to eliminate duplicates Z: 7 6.417 1.851 0.235 0.829 1.000 0.833 CB 0.862 Z: 9 4.200 1.879 0.028 0.519 0.875 0.625 CB 0.863 9 residues pruned to eliminate duplicates Z: 16 27.250 2.038 0.832 0.880 1.000 0.600 CA 1.365 16 residues pruned to eliminate duplicates Z: 13 5.858 1.611 0.296 0.301 0.917 0.500 CB 1.103 Z: 8 4.176 1.801 0.062 0.518 0.714 0.714 N 1.136 Z: 17 46.784 2.396 0.974 0.933 1.000 0.625 CB 1.727 17 residues pruned to eliminate duplicates Z: 10 23.641 2.004 0.849 0.830 1.000 0.444 N 1.600 15 residues pruned to eliminate duplicates Z: 9 16.067 1.926 0.902 0.768 0.875 0.625 CB 1.398 9 residues pruned to eliminate duplicates Z: 7 6.270 1.546 0.320 0.696 1.000 0.500 CA 1.048 6 residues pruned to eliminate duplicates Z: 7 11.134 2.126 0.345 0.870 0.833 0.833 CA 1.392 Z: 10 8.046 1.812 0.385 0.613 0.889 0.556 CB 1.080 Z: 8 9.594 1.791 0.310 0.777 0.857 0.714 O 1.412 8 residues pruned to eliminate duplicates Z: 9 6.344 1.640 0.572 0.460 0.875 0.625 CB 1.036 7 residues pruned to eliminate duplicates Z: 9 12.007 1.867 0.657 0.637 1.000 0.875 CA 1.206 9 residues pruned to eliminate duplicates Z: 11 18.133 1.852 0.526 0.827 1.000 1.000 CB 1.529 Z: 7 6.911 1.686 0.028 0.824 1.000 0.833 CB 1.230 7 residues pruned to eliminate duplicates Z: 8 18.052 1.961 0.879 0.713 1.000 0.714 CA 1.527 Z: 9 21.856 2.075 0.791 0.903 1.000 0.875 CA 1.481 9 residues pruned to eliminate duplicates Z: 10 7.626 1.993 0.041 0.530 0.778 0.444 CB 1.529 9 residues pruned to eliminate duplicates Z: 25 14.740 2.005 0.192 0.421 0.833 0.583 CB 1.640 25 residues pruned to eliminate duplicates Z: 14 13.096 1.789 0.628 0.651 0.846 0.692 CB 1.280 14 residues pruned to eliminate duplicates Z: 9 13.366 1.823 0.499 0.751 1.000 0.750 CA 1.383 9 residues pruned to eliminate duplicates Z: 24 18.515 1.970 0.432 0.535 0.913 0.565 CB 1.448 23 residues pruned to eliminate duplicates Z: 9 11.192 1.891 0.388 0.580 1.000 0.875 CB 1.397 9 residues pruned to eliminate duplicates Z: 7 6.229 1.681 0.268 0.894 1.000 1.000 CA 0.856 Z: 18 35.254 2.269 0.699 0.906 1.000 0.706 CB 1.578 18 residues pruned to eliminate duplicates Z: 15 27.151 2.215 0.707 0.755 0.929 0.786 CB 1.647 13 residues pruned to eliminate duplicates Z: 9 18.459 2.043 0.859 0.632 0.875 0.875 CA 1.736 9 residues pruned to eliminate duplicates Z: 10 10.467 2.079 0.497 0.816 0.778 0.556 CB 1.095 10 residues pruned to eliminate duplicates Z: 11 3.297 1.495 0.180 0.282 0.800 0.500 CB 0.944 Z: 8 10.854 1.975 0.610 0.785 0.857 0.571 CB 1.171 7 residues pruned to eliminate duplicates Z: 11 12.672 1.609 0.919 0.879 1.000 0.800 CA 0.941 7 residues pruned to eliminate duplicates Z: 12 25.060 2.253 0.623 0.860 1.000 0.909 CA 1.519 12 residues pruned to eliminate duplicates Z: 7 10.353 1.836 0.534 0.813 1.000 0.833 CA 1.143 6 residues pruned to eliminate duplicates Z: 26 18.617 2.092 0.427 0.404 0.880 0.600 CB 1.567 25 residues pruned to eliminate duplicates Z: 7 7.193 1.556 0.349 0.711 1.000 0.667 O 1.155 Z: 7 10.061 1.863 0.659 0.785 0.833 0.667 CB 1.241 7 residues pruned to eliminate duplicates Z: 6 3.412 1.859 0.458 0.357 0.600 0.400 CB 1.095 6 residues pruned to eliminate duplicates Z: 7 10.211 2.121 0.108 0.858 1.000 0.833 CA 1.306 7 residues pruned to eliminate duplicates Z: 8 12.362 2.055 0.396 0.693 1.000 0.857 CA 1.365 8 residues pruned to eliminate duplicates Z: 9 12.903 1.850 0.842 0.851 1.000 0.875 CA 0.990 9 residues pruned to eliminate duplicates Z: 11 18.323 2.018 0.863 0.837 0.900 0.600 CB 1.281 11 residues pruned to eliminate duplicates Z: 16 28.735 2.059 0.866 0.870 0.933 0.533 CB 1.510 16 residues pruned to eliminate duplicates Z: 10 13.916 1.890 0.300 0.858 1.000 1.000 CA 1.390 10 residues pruned to eliminate duplicates Z: 11 3.817 1.578 -0.049 0.445 1.000 0.500 CB 0.851 Z: 6 5.047 1.831 0.162 0.680 1.000 0.800 CB 0.899 6 residues pruned to eliminate duplicates Z: 9 10.650 1.795 0.147 0.814 0.875 0.875 CB 1.591 9 residues pruned to eliminate duplicates Z: 10 11.418 1.711 0.571 0.830 1.000 1.000 CA 1.065 10 residues pruned to eliminate duplicates Z: 12 17.736 1.885 0.782 0.744 0.909 0.636 CA 1.407 12 residues pruned to eliminate duplicates Z: 13 22.061 2.279 0.547 0.841 0.917 0.667 CA 1.470 13 residues pruned to eliminate duplicates Z: 10 13.576 1.884 0.282 0.796 1.000 0.778 CA 1.446 10 residues pruned to eliminate duplicates Z: 8 9.780 1.848 0.546 0.642 0.857 0.571 CB 1.322 10 residues pruned to eliminate duplicates 6 1.632 1.437 0.730 0.279 0.400 0.400 CB 0.942 ? Z: 6 3.178 1.682 0.534 0.831 0.800 0.600 CB 0.517 6 residues pruned to eliminate duplicates Z: 8 10.978 1.786 0.764 0.682 0.857 0.714 CB 1.300 8 residues pruned to eliminate duplicates Z: 8 4.817 1.768 0.409 0.433 0.714 0.286 CB 1.096 Z: 11 9.658 1.702 0.676 0.484 0.800 0.600 CA 1.360 11 residues pruned to eliminate duplicates Z: 11 12.024 1.735 0.261 0.828 1.000 0.900 CB 1.309 11 residues pruned to eliminate duplicates Z: 6 10.700 1.802 0.763 0.622 1.000 0.600 CA 1.343 Z: 12 21.199 2.043 0.707 0.874 0.909 0.545 CB 1.467 11 residues pruned to eliminate duplicates Z: 9 21.922 2.168 0.786 0.818 1.000 0.500 CA 1.519 8 residues pruned to eliminate duplicates Z: 8 8.323 1.840 0.234 0.602 0.857 0.714 O 1.467 Z: 15 13.528 2.087 0.275 0.456 0.857 0.571 CB 1.659 19 residues pruned to eliminate duplicates Z: 17 32.440 2.308 0.926 0.906 0.938 0.688 CB 1.384 17 residues pruned to eliminate duplicates Z: 8 2.838 1.945 0.000 0.240 0.571 0.429 N 1.304 Z: 9 7.392 1.473 0.001 0.880 1.000 0.625 CA 1.284 6 residues pruned to eliminate duplicates Z: 7 4.167 1.270 0.818 0.404 1.000 0.667 C 0.816 Z: 7 3.742 1.622 0.256 0.427 1.000 0.500 CB 0.809 7 residues pruned to eliminate duplicates Z: 17 38.573 2.337 0.640 0.935 1.000 0.812 CB 1.753 17 residues pruned to eliminate duplicates Z: 6 6.780 1.746 0.503 0.660 1.000 0.800 CB 0.996 Z: 20 27.936 2.110 0.448 0.769 1.000 0.632 CA 1.653 20 residues pruned to eliminate duplicates Z: 8 11.869 1.813 0.906 0.878 1.000 0.714 CB 0.942 9 residues pruned to eliminate duplicates Z: 8 14.833 2.073 0.679 0.622 1.000 0.571 CB 1.435 15 residues pruned to eliminate duplicates Z: 8 16.255 2.048 0.659 0.843 1.000 0.714 CA 1.346 8 residues pruned to eliminate duplicates Z: 14 10.354 1.952 0.239 0.523 0.923 0.846 CB 1.258 14 residues pruned to eliminate duplicates Z: 14 8.163 1.663 0.373 0.531 0.769 0.462 N 1.250 14 residues pruned to eliminate duplicates Z: 6 2.445 1.228 0.238 0.575 0.800 0.800 O 0.836 Z: 6 7.216 1.573 0.302 0.849 1.000 1.000 CA 1.168 4 residues pruned to eliminate duplicates Z: 11 8.433 1.687 0.131 0.766 0.900 0.400 CB 1.227 11 residues pruned to eliminate duplicates Z: 15 12.262 1.785 0.549 0.438 0.929 0.429 CA 1.361 15 residues pruned to eliminate duplicates Z: 9 3.084 1.690 0.276 0.437 0.625 0.625 CB 0.863 9 residues pruned to eliminate duplicates Z: 9 3.212 1.841 0.194 0.281 0.750 0.375 CB 0.882 Z: 11 4.416 1.504 0.079 0.779 0.800 0.800 CB 0.841 11 residues pruned to eliminate duplicates Z: 15 10.389 1.675 0.380 0.517 0.929 0.500 CB 1.272 15 residues pruned to eliminate duplicates Z: 17 9.464 1.753 0.596 0.339 0.750 0.562 CB 1.344 17 residues pruned to eliminate duplicates Z: 6 3.804 1.398 0.058 0.794 1.000 0.600 N 0.889 Z: 9 8.072 1.639 0.654 0.868 1.000 1.000 CA 0.769 9 residues pruned to eliminate duplicates Z: 8 12.713 1.869 0.692 0.785 1.000 0.429 CA 1.183 8 residues pruned to eliminate duplicates Z: 6 6.892 1.536 0.639 0.397 1.000 0.600 CB 1.365 7 1.325 1.337 0.211 0.237 0.667 0.500 CB 0.680 ? Z: 6 3.007 1.470 -0.264 0.551 1.000 0.800 CB 1.183 7 residues pruned to eliminate duplicates Z: 8 5.082 1.610 0.480 0.350 0.857 0.571 CB 1.107 Z: 17 24.477 2.196 0.705 0.617 0.938 0.688 CA 1.561 17 residues pruned to eliminate duplicates Z: 6 7.745 1.659 0.266 0.709 1.000 0.800 N 1.364 Z: 14 29.534 2.180 0.989 0.883 1.000 0.692 CA 1.366 14 residues pruned to eliminate duplicates Z: 8 5.182 1.557 0.284 0.493 0.857 0.714 CB 1.150 Z: 9 5.122 1.697 0.092 0.672 0.875 0.500 CB 0.953 Z: 8 3.393 1.369 0.470 0.309 0.714 0.571 O 1.103 8 residues pruned to eliminate duplicates Z: 8 2.549 1.656 -0.156 0.342 1.000 0.429 CB 0.818 8 residues pruned to eliminate duplicates Z: 13 20.113 2.057 0.798 0.591 0.917 0.500 CA 1.570 13 residues pruned to eliminate duplicates Z: 6 4.436 1.975 -0.025 0.645 1.000 0.800 CB 0.900 Z: 10 3.643 1.382 0.404 0.293 0.778 0.333 C 1.015 Z: 6 4.664 1.627 0.311 0.385 1.000 0.400 CB 1.105 Z: 6 2.013 1.355 -0.028 0.437 0.800 0.600 CB 0.912 Z: 9 14.470 1.996 0.957 0.514 0.875 0.750 CA 1.476 9 residues pruned to eliminate duplicates Z: 7 4.512 1.445 0.128 0.669 0.833 0.833 O 1.160 Z: 16 26.374 2.268 0.704 0.527 1.000 0.533 CA 1.715 16 residues pruned to eliminate duplicates Z: 16 23.012 2.035 0.826 0.783 0.800 0.333 CB 1.557 16 residues pruned to eliminate duplicates Z: 10 9.496 1.810 0.226 0.759 0.889 0.556 CB 1.274 10 residues pruned to eliminate duplicates 9 1.868 1.365 -0.135 0.270 0.875 0.375 CB 0.831 ? Z: 18 43.992 2.295 1.024 0.910 1.000 0.765 CA 1.629 19 residues pruned to eliminate duplicates Z: 14 7.686 1.571 0.287 0.575 0.923 0.538 CB 1.062 12 residues pruned to eliminate duplicates Z: 13 4.453 1.562 0.564 0.423 0.750 0.500 CB 0.760 13 residues pruned to eliminate duplicates Z: 8 13.306 1.870 0.584 0.853 1.000 1.000 CA 1.255 8 residues pruned to eliminate duplicates Z: 7 5.262 1.692 -0.165 0.576 1.000 0.333 CA 1.413 8 residues pruned to eliminate duplicates Z: 8 5.109 1.465 0.264 0.665 1.000 0.714 CB 0.895 7 residues pruned to eliminate duplicates Z: 10 9.237 1.794 0.836 0.346 0.778 0.222 C 1.420 10 residues pruned to eliminate duplicates Z: 9 16.629 2.064 0.612 0.598 1.000 0.750 CA 1.609 9 residues pruned to eliminate duplicates Z: 13 12.851 1.946 0.418 0.779 0.917 0.750 CB 1.147 13 residues pruned to eliminate duplicates Z: 7 2.078 1.380 0.490 0.301 0.667 0.500 CA 0.773 Z: 8 5.690 1.492 0.069 0.764 0.857 0.429 O 1.245 8 residues pruned to eliminate duplicates Z: 16 29.074 2.057 0.978 0.852 0.933 0.400 CB 1.463 16 residues pruned to eliminate duplicates Z: 9 12.586 1.884 0.642 0.666 1.000 0.750 CB 1.234 9 residues pruned to eliminate duplicates Z: 13 6.188 1.837 0.487 0.292 0.833 0.500 CB 0.991 7 residues pruned to eliminate duplicates Z: 8 3.469 1.552 0.218 0.373 0.857 0.429 N 0.927 6 0.970 1.778 -0.188 0.747 0.800 0.800 CB 0.301 ? Z: 18 29.858 2.186 0.646 0.784 1.000 0.824 CB 1.568 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 43.313 2.304 0.913 0.935 1.000 0.706 CA 1.661 18 residues pruned to eliminate duplicates Z: 18 40.168 2.318 0.914 0.851 1.000 0.647 CB 1.626 17 residues pruned to eliminate duplicates Z: 15 33.964 2.313 0.845 0.894 0.857 0.500 CB 1.780 15 residues pruned to eliminate duplicates Z: 15 31.329 2.411 0.679 0.827 0.857 0.643 CB 1.819 16 residues pruned to eliminate duplicates Z: 18 41.772 2.318 0.867 0.915 1.000 0.647 CB 1.655 18 residues pruned to eliminate duplicates Z: 19 37.311 2.238 0.824 0.916 0.944 0.778 CA 1.612 19 residues pruned to eliminate duplicates Z: 20 32.583 2.174 0.864 0.778 0.947 0.474 CB 1.523 20 residues pruned to eliminate duplicates Z: 19 38.460 2.291 0.950 0.852 1.000 0.667 CB 1.501 19 residues pruned to eliminate duplicates Z: 18 39.391 2.309 0.827 0.882 1.000 0.588 CB 1.640 18 residues pruned to eliminate duplicates Z: 19 37.765 2.279 0.845 0.796 1.000 0.556 CB 1.632 19 residues pruned to eliminate duplicates Z: 20 34.055 2.173 1.041 0.779 0.895 0.526 CB 1.539 20 residues pruned to eliminate duplicates Z: 18 43.852 2.328 1.053 0.873 1.000 0.529 CB 1.621 18 residues pruned to eliminate duplicates Z: 16 45.253 2.470 0.963 0.877 1.000 0.467 CB 1.751 16 residues pruned to eliminate duplicates Z: 19 40.249 2.288 1.096 0.823 0.944 0.444 CB 1.583 19 residues pruned to eliminate duplicates Z: 18 41.190 2.314 0.958 0.895 1.000 0.765 CB 1.581 18 residues pruned to eliminate duplicates Z: 17 44.681 2.363 1.025 0.928 1.000 0.688 CB 1.635 17 residues pruned to eliminate duplicates Z: 9 14.671 1.840 0.767 0.720 1.000 0.750 CB 1.308 8 residues pruned to eliminate duplicates Z: 6 3.903 1.784 0.550 0.305 0.800 0.600 CA 0.980 6 residues pruned to eliminate duplicates Z: 8 13.593 2.024 0.531 0.763 1.000 0.857 CA 1.312 10 residues pruned to eliminate duplicates Z: 7 5.054 1.338 0.871 0.351 0.833 0.667 C 1.161 7 residues pruned to eliminate duplicates Z: 9 7.303 1.747 0.575 0.420 0.750 0.375 CB 1.359 9 residues pruned to eliminate duplicates Z: 14 6.100 1.669 0.256 0.439 0.692 0.462 CB 1.241 9 residues pruned to eliminate duplicates Z: 6 3.545 1.322 0.286 0.468 1.000 0.400 CA 0.963 Z: 8 6.976 1.625 0.291 0.569 0.857 0.571 O 1.372 14 residues pruned to eliminate duplicates Z: 6 2.817 1.478 0.343 0.317 0.800 0.800 CA 0.970 Z: 6 4.312 1.440 0.849 0.388 0.800 0.600 CB 1.020 Z: 10 14.734 1.985 0.432 0.688 1.000 0.556 CA 1.455 9 residues pruned to eliminate duplicates Z: 9 8.964 2.048 0.076 0.655 1.000 0.875 CA 1.245 9 residues pruned to eliminate duplicates Z: 14 14.811 1.920 0.360 0.597 1.000 0.538 CB 1.434 18 residues pruned to eliminate duplicates Z: 9 11.075 1.826 0.731 0.657 0.875 0.625 CA 1.224 9 residues pruned to eliminate duplicates Z: 29 25.870 2.021 0.595 0.659 0.929 0.571 CB 1.409 48 residues pruned to eliminate duplicates Z: 14 17.284 1.914 0.521 0.584 1.000 0.538 CB 1.519 Z: 9 13.794 1.907 0.603 0.828 1.000 0.875 CA 1.201 9 residues pruned to eliminate duplicates Z: 14 17.641 1.922 0.619 0.553 1.000 0.538 CA 1.493 14 residues pruned to eliminate duplicates 6 1.041 1.291 0.301 0.430 0.600 0.200 N 0.497 ? Z: 6 3.798 1.834 0.100 0.270 0.800 0.600 CA 1.366 6 residues pruned to eliminate duplicates Z: 8 9.057 2.177 0.204 0.559 0.857 0.714 CB 1.438 8 residues pruned to eliminate duplicates Z: 15 25.017 2.249 0.496 0.706 1.000 0.643 CA 1.648 15 residues pruned to eliminate duplicates Z: 15 25.817 2.178 0.527 0.719 1.000 0.643 CB 1.702 16 residues pruned to eliminate duplicates Z: 11 28.274 2.416 0.664 0.882 1.000 0.800 CA 1.609 11 residues pruned to eliminate duplicates Z: 17 25.389 2.196 0.587 0.667 0.938 0.500 CA 1.666 14 residues pruned to eliminate duplicates Z: 12 22.084 2.359 0.440 0.891 0.909 0.455 CA 1.550 12 residues pruned to eliminate duplicates Z: 17 27.817 2.170 0.649 0.655 1.000 0.500 CB 1.682 17 residues pruned to eliminate duplicates Z: 14 22.901 2.109 0.657 0.889 1.000 0.769 CA 1.309 14 residues pruned to eliminate duplicates Z: 10 24.542 2.339 0.946 0.704 0.889 0.778 CA 1.679 9 residues pruned to eliminate duplicates Z: 12 26.079 2.278 0.744 0.866 1.000 0.364 CA 1.449 12 residues pruned to eliminate duplicates Z: 11 17.476 2.152 0.831 0.629 0.800 0.600 CB 1.553 11 residues pruned to eliminate duplicates Z: 10 19.621 2.313 0.627 0.700 0.889 0.667 CB 1.629 10 residues pruned to eliminate duplicates Z: 12 14.561 2.185 0.673 0.572 0.727 0.455 CB 1.540 12 residues pruned to eliminate duplicates Z: 10 12.560 2.123 0.496 0.676 0.889 0.667 CA 1.260 10 residues pruned to eliminate duplicates Z: 11 14.729 2.071 0.611 0.582 0.900 0.600 CA 1.433 11 residues pruned to eliminate duplicates Z: 9 12.607 2.220 0.381 0.726 0.875 0.625 CA 1.356 9 residues pruned to eliminate duplicates Z: 16 7.008 1.736 0.300 0.284 0.733 0.333 CB 1.394 16 residues pruned to eliminate duplicates Z: 10 12.951 2.133 0.743 0.660 0.778 0.556 CA 1.287 10 residues pruned to eliminate duplicates Z: 9 14.854 2.217 0.429 0.688 1.000 0.750 CA 1.395 9 residues pruned to eliminate duplicates Z: 8 15.911 2.082 0.570 0.818 1.000 0.857 CA 1.396 8 residues pruned to eliminate duplicates Z: 7 3.397 1.395 0.222 0.591 0.667 0.333 CB 1.119 Z: 6 3.605 1.563 0.493 0.349 0.800 0.600 N 1.017 Z: 10 9.491 1.792 0.735 0.408 0.889 0.556 CB 1.261 11 residues pruned to eliminate duplicates Z: 8 8.215 1.840 0.363 0.721 0.857 0.714 CA 1.183 7 residues pruned to eliminate duplicates Z: 8 6.150 1.811 -0.014 0.767 1.000 0.857 CB 1.027 8 residues pruned to eliminate duplicates Z: 7 7.987 1.920 0.420 0.700 0.833 0.667 CB 1.196 7 residues pruned to eliminate duplicates Z: 8 4.976 1.914 0.207 0.589 0.714 0.571 CB 1.047 7 residues pruned to eliminate duplicates Z: 6 7.168 1.881 0.327 0.835 1.000 0.800 CB 0.963 6 residues pruned to eliminate duplicates Z: 8 6.419 1.900 0.085 0.571 0.857 0.571 CB 1.282 8 residues pruned to eliminate duplicates Z: 10 4.780 1.583 0.199 0.547 0.889 0.556 N 0.901 10 residues pruned to eliminate duplicates Z: 8 10.372 1.761 0.415 0.828 1.000 0.714 CB 1.185 8 residues pruned to eliminate duplicates Z: 9 5.393 1.654 0.094 0.389 0.875 0.625 CA 1.354 16 residues pruned to eliminate duplicates Z: 6 3.837 1.742 0.188 0.456 0.800 0.600 N 1.084 6 residues pruned to eliminate duplicates Z: 6 6.655 1.815 0.508 0.614 1.000 0.600 CB 0.976 6 residues pruned to eliminate duplicates Z: 7 5.136 1.828 0.536 0.670 0.667 0.500 CB 0.957 7 residues pruned to eliminate duplicates Z: 10 14.350 1.927 0.325 0.778 1.000 0.667 N 1.466 10 residues pruned to eliminate duplicates Z: 11 10.641 1.729 0.254 0.669 1.000 0.700 CB 1.327 11 residues pruned to eliminate duplicates Z: 9 7.871 1.687 0.022 0.761 1.000 0.750 N 1.281 8 residues pruned to eliminate duplicates Z: 10 13.231 1.927 0.467 0.754 0.889 0.667 N 1.400 11 residues pruned to eliminate duplicates Z: 10 10.156 1.726 0.446 0.674 1.000 0.778 N 1.156 10 residues pruned to eliminate duplicates Z: 14 20.929 2.441 0.563 0.594 0.923 0.615 CA 1.506 14 residues pruned to eliminate duplicates Z: 20 16.699 2.065 0.631 0.447 0.842 0.684 CA 1.426 20 residues pruned to eliminate duplicates Z: 17 21.051 2.235 0.687 0.502 0.812 0.500 CA 1.714 17 residues pruned to eliminate duplicates Z: 19 29.100 2.214 0.746 0.686 0.944 0.722 CA 1.585 19 residues pruned to eliminate duplicates Z: 16 23.796 2.339 0.612 0.521 0.933 0.467 CA 1.709 16 residues pruned to eliminate duplicates Z: 18 21.035 2.182 0.582 0.499 0.882 0.471 CA 1.677 18 residues pruned to eliminate duplicates Z: 17 26.734 2.333 0.593 0.632 1.000 0.500 CA 1.588 17 residues pruned to eliminate duplicates Z: 15 23.736 2.321 0.693 0.483 1.000 0.643 CA 1.643 15 residues pruned to eliminate duplicates Z: 17 21.552 2.267 0.620 0.495 0.875 0.500 CA 1.685 17 residues pruned to eliminate duplicates Z: 18 24.784 2.210 0.721 0.598 0.882 0.412 CA 1.631 18 residues pruned to eliminate duplicates Z: 18 33.097 2.224 0.849 0.715 1.000 0.647 CA 1.607 18 residues pruned to eliminate duplicates Z: 19 37.434 2.222 0.996 0.723 1.000 0.611 CA 1.627 19 residues pruned to eliminate duplicates Z: 15 32.439 2.127 1.089 0.870 0.929 0.429 CA 1.535 15 residues pruned to eliminate duplicates Z: 18 35.763 2.233 0.964 0.749 1.000 0.529 CA 1.583 18 residues pruned to eliminate duplicates Z: 19 35.160 2.242 0.915 0.749 1.000 0.556 CA 1.546 19 residues pruned to eliminate duplicates Z: 19 27.513 2.219 0.706 0.721 0.889 0.667 CA 1.578 19 residues pruned to eliminate duplicates Z: 9 12.118 2.057 0.606 0.651 0.875 0.750 CA 1.288 9 residues pruned to eliminate duplicates Z: 6 5.655 1.592 0.885 0.439 0.800 0.600 CA 1.122 6 residues pruned to eliminate duplicates Z: 9 14.091 1.973 0.779 0.686 0.875 0.750 CA 1.367 9 residues pruned to eliminate duplicates Z: 15 6.438 1.865 0.229 0.300 0.786 0.571 CB 1.195 15 residues pruned to eliminate duplicates Z: 12 12.723 1.951 0.666 0.457 0.909 0.636 CB 1.356 11 residues pruned to eliminate duplicates Z: 6 2.453 1.369 0.236 0.295 1.000 0.400 CB 0.815 6 residues pruned to eliminate duplicates Z: 26 19.619 2.033 0.429 0.449 0.960 0.680 CB 1.482 27 residues pruned to eliminate duplicates Z: 7 3.727 1.804 0.101 0.320 0.833 0.500 CB 1.121 7 residues pruned to eliminate duplicates Z: 19 13.049 2.042 0.342 0.370 0.889 0.611 CB 1.450 19 residues pruned to eliminate duplicates Z: 17 10.376 2.134 0.165 0.313 0.812 0.438 CB 1.579 17 residues pruned to eliminate duplicates Z: 18 8.367 1.960 0.016 0.330 0.824 0.529 CB 1.491 18 residues pruned to eliminate duplicates Z: 18 9.813 2.034 0.217 0.354 0.765 0.529 CB 1.472 18 residues pruned to eliminate duplicates Z: 13 10.843 2.052 0.203 0.453 0.833 0.583 CB 1.598 13 residues pruned to eliminate duplicates Z: 23 19.869 2.059 0.413 0.449 0.909 0.545 CB 1.688 23 residues pruned to eliminate duplicates Z: 14 19.984 1.972 0.718 0.732 1.000 0.846 CB 1.329 14 residues pruned to eliminate duplicates Z: 24 21.889 2.117 0.398 0.520 0.913 0.522 CB 1.657 24 residues pruned to eliminate duplicates Z: 22 21.703 2.081 0.405 0.541 0.952 0.619 CA 1.633 22 residues pruned to eliminate duplicates Z: 22 18.262 2.086 0.342 0.522 0.857 0.524 CB 1.626 22 residues pruned to eliminate duplicates Z: 21 18.713 2.122 0.498 0.559 0.750 0.500 CA 1.658 21 residues pruned to eliminate duplicates Z: 22 24.458 2.097 0.618 0.597 0.905 0.667 CB 1.584 22 residues pruned to eliminate duplicates Z: 25 23.173 2.067 0.464 0.535 0.958 0.542 CB 1.576 29 residues pruned to eliminate duplicates Z: 9 24.381 2.159 0.826 0.903 1.000 0.875 CA 1.559 10 residues pruned to eliminate duplicates Z: 9 25.374 2.149 0.926 0.896 1.000 0.875 CA 1.552 9 residues pruned to eliminate duplicates Z: 9 24.526 2.119 0.854 0.882 1.000 0.750 CA 1.597 9 residues pruned to eliminate duplicates Z: 11 13.410 2.033 0.539 0.779 0.900 0.800 CA 1.177 11 residues pruned to eliminate duplicates Z: 11 20.010 2.072 0.663 0.777 0.900 0.400 CA 1.598 11 residues pruned to eliminate duplicates Z: 12 14.884 1.949 0.437 0.760 0.909 0.636 CB 1.399 13 residues pruned to eliminate duplicates Z: 12 15.411 1.873 0.581 0.804 0.818 0.455 CA 1.470 12 residues pruned to eliminate duplicates Z: 12 15.546 2.073 0.665 0.583 0.818 0.455 CA 1.532 9 residues pruned to eliminate duplicates Z: 9 17.670 2.067 0.754 0.812 1.000 0.500 CA 1.313 9 residues pruned to eliminate duplicates Z: 10 13.800 2.101 0.733 0.591 0.778 0.667 CB 1.489 10 residues pruned to eliminate duplicates Z: 9 12.503 2.083 0.626 0.656 0.750 0.500 CA 1.505 9 residues pruned to eliminate duplicates Z: 10 9.607 2.018 0.373 0.582 0.778 0.667 CA 1.372 10 residues pruned to eliminate duplicates Z: 14 11.981 1.944 0.565 0.553 0.769 0.615 CB 1.348 12 residues pruned to eliminate duplicates Z: 14 15.327 1.943 0.793 0.761 0.769 0.462 CB 1.258 14 residues pruned to eliminate duplicates Z: 15 17.693 2.030 0.714 0.682 0.786 0.643 CB 1.463 15 residues pruned to eliminate duplicates Z: 13 5.856 1.638 0.387 0.517 0.667 0.500 N 1.097 13 residues pruned to eliminate duplicates 236 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 10 D: 8 E: 17 F: 7 G: 14 H: 17 I: 10 J: 7 K: 25 L: 14 M: 11 N: 11 O: 19 P: 32 Q: 16 CC for partial structure against native data = 21.86 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.492, Connect. = 0.665 for dens.mod. cycle 1 = 0.300, Contrast = 0.558, Connect. = 0.692 for dens.mod. cycle 2 = 0.300, Contrast = 0.609, Connect. = 0.726 for dens.mod. cycle 3 = 0.300, Contrast = 0.598, Connect. = 0.729 for dens.mod. cycle 4 = 0.300, Contrast = 0.592, Connect. = 0.734 for dens.mod. cycle 5 = 0.300, Contrast = 0.588, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.586, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.583, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.581, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.579, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2484 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 438 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 26.704 2.306 0.405 0.896 1.000 0.688 CB 1.476 B: 18 31.840 2.257 0.687 0.899 0.941 0.529 CB 1.540 17 residues pruned to eliminate duplicates C: 18 27.926 2.218 0.608 0.889 0.941 0.647 CB 1.453 18 residues pruned to eliminate duplicates D: 17 28.331 2.307 0.329 0.914 1.000 0.875 CB 1.634 18 residues pruned to eliminate duplicates E: 15 31.796 2.189 0.766 0.859 1.000 0.714 CA 1.617 F: 15 24.948 2.091 0.587 0.860 1.000 0.857 CA 1.477 14 residues pruned to eliminate duplicates G: 17 33.199 2.323 0.746 0.901 1.000 0.688 CB 1.462 17 residues pruned to eliminate duplicates H: 13 13.281 1.976 0.298 0.427 1.000 0.667 CB 1.611 I: 15 28.606 2.198 0.604 0.862 1.000 0.857 CA 1.592 15 residues pruned to eliminate duplicates J: 6 6.480 2.068 0.104 0.582 0.800 0.800 N 1.466 K: 15 30.270 2.189 0.832 0.866 0.929 0.714 CA 1.590 15 residues pruned to eliminate duplicates L: 16 21.626 2.083 0.519 0.819 0.933 0.800 CA 1.434 16 residues pruned to eliminate duplicates M: 9 18.099 2.288 0.950 0.848 0.875 0.625 CB 1.216 N: 17 25.034 2.104 0.757 0.831 0.875 0.625 CA 1.454 17 residues pruned to eliminate duplicates O: 11 15.892 2.054 0.594 0.789 0.800 0.600 CA 1.488 8 residues pruned to eliminate duplicates P: 10 5.042 2.061 -0.158 0.450 0.667 0.667 CB 1.529 Q: 9 19.102 2.111 0.480 0.908 1.000 1.000 CB 1.535 R: 17 32.800 2.322 0.699 0.899 1.000 0.812 CB 1.486 17 residues pruned to eliminate duplicates S: 10 12.839 1.964 0.415 0.702 0.889 0.667 CA 1.441 T: 9 13.476 1.881 0.743 0.581 1.000 0.625 CA 1.345 U: 18 35.316 2.272 0.830 0.922 0.941 0.647 CB 1.539 18 residues pruned to eliminate duplicates V: 9 21.380 2.232 0.518 0.818 1.000 0.875 CA 1.692 9 residues pruned to eliminate duplicates W: 10 20.875 1.893 0.822 0.824 1.000 0.444 CA 1.524 10 residues pruned to eliminate duplicates X: 10 15.594 2.134 0.663 0.757 0.889 0.556 CB 1.311 10 residues pruned to eliminate duplicates Y: 21 15.342 2.027 0.494 0.561 0.750 0.550 CB 1.424 18 residues pruned to eliminate duplicates Z: 11 17.883 1.990 0.370 0.889 1.000 0.900 CA 1.493 Z: 29 15.548 1.929 0.377 0.374 0.857 0.571 CB 1.476 31 residues pruned to eliminate duplicates Z: 8 5.616 2.046 -0.218 0.510 0.714 0.714 CA 1.839 Z: 11 22.567 2.318 0.670 0.817 0.800 0.500 CB 1.749 12 residues pruned to eliminate duplicates Z: 7 11.369 2.247 0.045 0.729 1.000 0.667 CA 1.609 10 residues pruned to eliminate duplicates Z: 11 15.419 1.967 0.178 0.874 1.000 0.900 CA 1.532 11 residues pruned to eliminate duplicates Z: 10 23.429 2.006 0.847 0.848 1.000 0.667 CB 1.564 10 residues pruned to eliminate duplicates Z: 13 18.212 2.000 0.481 0.617 1.000 0.917 CB 1.588 13 residues pruned to eliminate duplicates Z: 24 16.087 1.868 0.549 0.511 0.913 0.522 CB 1.256 24 residues pruned to eliminate duplicates Z: 12 17.574 2.062 0.679 0.793 0.909 0.545 CA 1.302 Z: 32 19.543 1.971 0.545 0.552 0.806 0.645 CB 1.359 15 residues pruned to eliminate duplicates Z: 9 7.907 1.937 0.317 0.462 0.875 0.500 CB 1.302 8 residues pruned to eliminate duplicates Z: 25 17.327 1.876 0.380 0.540 0.917 0.583 CB 1.432 11 residues pruned to eliminate duplicates Z: 18 35.372 2.267 0.825 0.925 1.000 0.706 CB 1.455 18 residues pruned to eliminate duplicates Z: 17 13.438 1.981 0.366 0.669 0.812 0.625 CB 1.306 12 residues pruned to eliminate duplicates Z: 11 17.812 1.964 0.679 0.757 0.900 0.700 CA 1.509 11 residues pruned to eliminate duplicates Z: 14 7.151 1.811 0.496 0.284 0.769 0.308 N 1.214 14 residues pruned to eliminate duplicates Z: 17 31.656 2.356 0.521 0.928 1.000 0.875 CB 1.546 17 residues pruned to eliminate duplicates Z: 8 15.687 2.255 0.427 0.780 0.857 0.571 CB 1.679 8 residues pruned to eliminate duplicates Z: 18 30.698 2.239 0.649 0.768 1.000 0.706 CB 1.591 15 residues pruned to eliminate duplicates Z: 12 17.272 1.902 0.667 0.846 1.000 0.909 CA 1.220 13 residues pruned to eliminate duplicates Z: 16 29.435 2.114 0.754 0.876 0.933 0.800 CB 1.597 16 residues pruned to eliminate duplicates Z: 17 36.780 2.367 0.731 0.929 1.000 0.875 CB 1.570 17 residues pruned to eliminate duplicates Z: 10 21.219 2.142 0.484 0.899 1.000 0.889 CA 1.590 10 residues pruned to eliminate duplicates Z: 11 14.323 2.124 0.372 0.789 0.900 0.700 CA 1.339 11 residues pruned to eliminate duplicates Z: 12 9.396 1.841 0.307 0.509 0.727 0.636 CB 1.603 12 residues pruned to eliminate duplicates Z: 11 6.281 1.754 0.088 0.401 0.800 0.400 CB 1.445 Z: 11 16.094 2.060 0.690 0.775 0.900 0.700 CA 1.274 11 residues pruned to eliminate duplicates Z: 27 16.018 1.801 0.339 0.624 0.885 0.654 CB 1.310 23 residues pruned to eliminate duplicates Z: 13 14.858 1.904 0.750 0.767 0.917 0.667 CA 1.109 13 residues pruned to eliminate duplicates Z: 9 16.715 2.010 0.586 0.779 1.000 0.625 CA 1.450 Z: 7 10.220 1.797 0.581 0.719 1.000 0.667 CB 1.205 6 residues pruned to eliminate duplicates Z: 7 3.114 1.806 -0.177 0.619 1.000 0.667 CB 0.764 Z: 9 15.040 1.812 0.690 0.798 1.000 0.375 CA 1.338 9 residues pruned to eliminate duplicates Z: 18 27.847 2.231 0.648 0.880 1.000 0.765 CB 1.331 18 residues pruned to eliminate duplicates Z: 9 16.079 1.822 0.899 0.750 1.000 0.625 CA 1.315 Z: 21 23.627 2.033 0.703 0.649 0.900 0.500 CB 1.476 21 residues pruned to eliminate duplicates Z: 9 18.217 2.123 0.598 0.850 0.875 0.875 CA 1.607 9 residues pruned to eliminate duplicates Z: 19 30.871 2.213 0.732 0.712 1.000 0.722 CA 1.566 19 residues pruned to eliminate duplicates Z: 10 13.023 1.858 0.705 0.661 1.000 0.556 CA 1.179 9 residues pruned to eliminate duplicates Z: 10 16.303 2.253 0.671 0.753 0.889 0.667 CA 1.296 10 residues pruned to eliminate duplicates Z: 18 25.046 2.243 0.366 0.899 0.941 0.765 CB 1.505 17 residues pruned to eliminate duplicates Z: 13 12.039 1.874 0.472 0.516 1.000 0.667 CB 1.240 14 residues pruned to eliminate duplicates Z: 11 16.063 1.898 0.315 0.833 1.000 0.800 CA 1.527 11 residues pruned to eliminate duplicates Z: 9 11.608 1.738 0.354 0.857 1.000 1.000 CB 1.286 Z: 8 7.099 1.773 0.260 0.515 0.857 0.714 CA 1.381 8 residues pruned to eliminate duplicates Z: 8 8.611 1.659 0.575 0.808 0.857 0.571 CA 1.112 Z: 9 12.765 2.202 0.460 0.808 0.875 0.625 CB 1.227 9 residues pruned to eliminate duplicates Z: 10 19.047 2.126 0.695 0.893 1.000 0.889 CA 1.265 11 residues pruned to eliminate duplicates Z: 24 17.551 2.031 0.302 0.654 0.870 0.739 CB 1.379 24 residues pruned to eliminate duplicates Z: 9 15.235 1.983 0.643 0.862 1.000 0.750 CA 1.214 9 residues pruned to eliminate duplicates Z: 12 20.080 1.968 0.872 0.805 1.000 0.636 CA 1.260 17 residues pruned to eliminate duplicates Z: 10 5.605 1.626 0.390 0.494 0.889 0.444 CB 0.936 10 residues pruned to eliminate duplicates Z: 9 5.493 1.738 0.214 0.406 0.875 0.625 CB 1.161 Z: 9 14.572 2.175 0.267 0.867 0.875 0.750 CA 1.563 9 residues pruned to eliminate duplicates Z: 10 4.793 1.811 0.520 0.313 0.889 0.444 CB 0.804 Z: 9 11.880 2.067 0.355 0.518 1.000 0.625 CB 1.473 9 residues pruned to eliminate duplicates Z: 7 5.770 1.898 0.450 0.888 1.000 1.000 CB 0.617 Z: 12 11.790 1.679 0.273 0.852 1.000 0.636 CB 1.230 9 residues pruned to eliminate duplicates Z: 10 16.379 1.933 0.257 0.899 1.000 0.778 CA 1.607 10 residues pruned to eliminate duplicates Z: 9 12.790 1.919 0.360 0.876 1.000 0.875 CB 1.260 9 residues pruned to eliminate duplicates Z: 7 11.368 2.045 0.195 0.889 1.000 0.667 CA 1.368 7 residues pruned to eliminate duplicates Z: 12 18.797 2.055 0.656 0.825 0.909 0.636 CA 1.382 12 residues pruned to eliminate duplicates Z: 11 20.760 2.068 0.810 0.782 1.000 0.800 CA 1.368 11 residues pruned to eliminate duplicates Z: 9 13.089 1.968 0.337 0.767 1.000 0.875 CA 1.389 9 residues pruned to eliminate duplicates Z: 12 24.539 2.270 0.660 0.854 1.000 0.818 CA 1.450 11 residues pruned to eliminate duplicates Z: 11 15.042 2.034 0.316 0.877 0.900 0.800 CA 1.434 10 residues pruned to eliminate duplicates Z: 9 10.711 1.680 0.327 0.846 1.000 0.750 CB 1.263 9 residues pruned to eliminate duplicates Z: 7 16.975 1.979 0.764 0.854 1.000 0.833 CA 1.466 7 residues pruned to eliminate duplicates Z: 6 15.097 2.223 0.403 0.827 1.000 1.000 CA 1.631 8 residues pruned to eliminate duplicates Z: 9 8.260 1.686 0.326 0.841 1.000 0.625 CB 0.974 7 residues pruned to eliminate duplicates Z: 8 8.203 2.116 0.212 0.471 0.857 0.429 CB 1.452 8 residues pruned to eliminate duplicates Z: 16 18.346 2.052 0.531 0.639 0.933 0.867 CB 1.418 26 residues pruned to eliminate duplicates Z: 11 16.894 1.851 0.654 0.793 1.000 0.500 CA 1.350 11 residues pruned to eliminate duplicates Z: 14 11.518 1.900 0.237 0.416 1.000 0.692 CA 1.484 13 residues pruned to eliminate duplicates Z: 14 20.169 2.056 0.492 0.870 1.000 0.769 CB 1.332 14 residues pruned to eliminate duplicates Z: 9 15.486 1.985 0.566 0.827 1.000 0.750 CA 1.328 10 residues pruned to eliminate duplicates Z: 9 15.588 1.940 0.658 0.786 1.000 0.875 CA 1.332 9 residues pruned to eliminate duplicates Z: 12 9.185 1.736 0.497 0.510 0.909 0.727 CB 1.160 Z: 6 5.573 1.784 0.361 0.576 0.800 0.600 O 1.192 Z: 10 19.521 2.064 0.766 0.790 1.000 0.778 CA 1.384 10 residues pruned to eliminate duplicates Z: 16 29.490 2.108 0.968 0.792 0.933 0.333 CB 1.522 16 residues pruned to eliminate duplicates Z: 10 5.448 1.606 0.385 0.535 0.778 0.667 N 1.015 Z: 7 4.046 1.710 0.378 0.408 0.667 0.667 N 1.158 Z: 16 25.347 2.026 0.923 0.867 0.933 0.667 CB 1.316 16 residues pruned to eliminate duplicates Z: 10 21.328 2.104 0.541 0.879 1.000 0.667 CB 1.590 10 residues pruned to eliminate duplicates Z: 14 3.648 1.609 0.556 0.157 0.692 0.538 CB 0.888 14 residues pruned to eliminate duplicates Z: 18 9.621 1.843 0.405 0.493 0.765 0.471 CB 1.188 18 residues pruned to eliminate duplicates Z: 10 24.232 2.116 0.694 0.914 1.000 0.889 N 1.594 19 residues pruned to eliminate duplicates Z: 12 24.704 2.277 0.689 0.896 1.000 0.818 CA 1.388 12 residues pruned to eliminate duplicates Z: 9 25.032 2.147 0.888 0.846 1.000 0.875 CA 1.623 9 residues pruned to eliminate duplicates Z: 11 19.796 1.913 0.565 0.857 1.000 0.700 CA 1.541 11 residues pruned to eliminate duplicates Z: 17 29.455 2.288 0.558 0.928 1.000 0.938 CB 1.446 17 residues pruned to eliminate duplicates Z: 10 20.603 2.156 0.799 0.843 0.889 0.667 CA 1.484 10 residues pruned to eliminate duplicates Z: 9 6.651 1.607 0.198 0.511 1.000 0.500 CB 1.208 Z: 11 9.525 1.632 0.662 0.388 0.900 0.500 O 1.390 9 residues pruned to eliminate duplicates Z: 11 21.481 1.994 0.917 0.931 1.000 0.700 CB 1.242 12 residues pruned to eliminate duplicates Z: 15 6.923 1.764 0.246 0.477 0.929 0.643 CB 0.928 Z: 13 14.971 2.015 0.502 0.454 1.000 0.583 CB 1.498 13 residues pruned to eliminate duplicates Z: 16 27.135 2.097 0.668 0.858 1.000 0.800 CA 1.475 16 residues pruned to eliminate duplicates Z: 7 3.361 1.595 0.184 0.301 0.833 0.500 N 1.089 Z: 8 5.951 1.621 0.300 0.556 0.857 0.714 CB 1.179 Z: 14 11.946 1.855 0.510 0.493 0.923 0.692 CB 1.290 14 residues pruned to eliminate duplicates Z: 10 13.428 1.783 0.552 0.860 0.889 0.667 CA 1.338 10 residues pruned to eliminate duplicates Z: 7 3.208 1.790 0.227 0.634 0.833 0.667 CB 0.631 Z: 11 10.421 1.914 0.242 0.851 0.900 0.800 CA 1.140 11 residues pruned to eliminate duplicates Z: 7 7.915 1.664 0.279 0.879 1.000 0.833 CB 1.101 7 residues pruned to eliminate duplicates Z: 10 9.197 1.696 0.763 0.568 0.778 0.667 CA 1.234 10 residues pruned to eliminate duplicates Z: 10 9.776 1.788 0.355 0.648 0.889 0.556 CB 1.318 Z: 6 4.004 1.460 -0.033 0.813 1.000 1.000 CB 0.966 Z: 10 22.311 2.071 0.600 0.865 1.000 0.667 CA 1.644 10 residues pruned to eliminate duplicates Z: 12 12.665 1.741 0.280 0.840 1.000 0.909 CB 1.278 12 residues pruned to eliminate duplicates Z: 13 13.963 1.881 0.470 0.785 0.833 0.667 CB 1.362 13 residues pruned to eliminate duplicates Z: 6 3.916 1.609 0.373 0.495 0.800 0.600 CA 0.996 Z: 11 7.138 1.617 0.393 0.521 0.800 0.700 CB 1.226 11 residues pruned to eliminate duplicates Z: 13 12.056 1.927 0.256 0.460 1.000 0.667 CA 1.498 13 residues pruned to eliminate duplicates Z: 8 19.403 2.160 0.738 0.849 0.857 0.714 N 1.689 8 residues pruned to eliminate duplicates Z: 11 18.628 2.010 0.804 0.872 1.000 1.000 CB 1.184 10 residues pruned to eliminate duplicates Z: 12 14.892 1.783 0.555 0.755 0.909 0.545 CB 1.419 12 residues pruned to eliminate duplicates Z: 17 19.131 2.181 0.416 0.625 0.812 0.750 CB 1.694 17 residues pruned to eliminate duplicates Z: 8 9.475 1.760 0.332 0.610 1.000 0.714 CA 1.377 11 residues pruned to eliminate duplicates Z: 11 17.320 1.989 0.535 0.886 1.000 0.800 CA 1.294 11 residues pruned to eliminate duplicates Z: 12 4.299 1.558 0.407 0.253 0.727 0.273 N 1.080 12 residues pruned to eliminate duplicates Z: 17 35.373 2.303 0.830 0.876 1.000 0.875 CB 1.525 17 residues pruned to eliminate duplicates Z: 11 3.834 1.690 0.435 0.218 0.800 0.400 CA 0.871 11 residues pruned to eliminate duplicates Z: 6 10.094 1.948 0.505 0.591 1.000 0.800 CA 1.412 6 residues pruned to eliminate duplicates Z: 17 39.167 2.320 0.992 0.917 1.000 0.312 CB 1.495 18 residues pruned to eliminate duplicates Z: 12 13.155 1.746 0.687 0.738 0.909 0.455 CA 1.197 12 residues pruned to eliminate duplicates Z: 8 7.962 1.945 0.315 0.674 0.857 0.714 CB 1.169 8 residues pruned to eliminate duplicates Z: 33 16.598 1.998 0.391 0.514 0.844 0.688 CB 1.234 33 residues pruned to eliminate duplicates Z: 15 12.949 1.995 0.535 0.481 0.929 0.500 CB 1.240 15 residues pruned to eliminate duplicates Z: 8 7.223 1.634 0.440 0.844 0.857 0.857 CB 1.007 8 residues pruned to eliminate duplicates 7 1.808 1.396 0.477 0.271 0.667 0.500 C 0.696 ? Z: 11 10.518 1.753 0.633 0.844 0.900 0.700 CA 0.961 11 residues pruned to eliminate duplicates Z: 12 11.492 1.736 0.459 0.784 0.818 0.545 CA 1.302 12 residues pruned to eliminate duplicates Z: 6 2.499 1.515 -0.072 0.442 1.000 0.800 CB 0.844 Z: 12 4.932 1.729 0.264 0.404 0.909 0.818 CB 0.828 12 residues pruned to eliminate duplicates Z: 16 8.448 1.796 0.481 0.426 0.867 0.533 CB 1.022 22 residues pruned to eliminate duplicates Z: 9 9.134 1.967 0.282 0.749 1.000 0.625 CA 1.025 9 residues pruned to eliminate duplicates Z: 16 38.247 2.159 1.121 0.908 1.000 0.533 CB 1.532 19 residues pruned to eliminate duplicates Z: 6 2.270 1.342 0.732 0.389 0.800 0.600 CB 0.614 Z: 7 4.236 1.536 0.090 0.466 1.000 0.667 N 1.070 Z: 9 13.519 1.882 0.208 0.864 1.000 0.875 O 1.541 9 residues pruned to eliminate duplicates Z: 14 14.829 1.971 0.441 0.560 0.923 0.615 CA 1.481 18 residues pruned to eliminate duplicates Z: 10 19.248 2.095 0.390 0.869 1.000 0.778 CB 1.610 10 residues pruned to eliminate duplicates Z: 6 3.785 1.746 0.034 0.380 1.000 0.400 C 1.066 7 residues pruned to eliminate duplicates Z: 17 32.605 2.292 0.607 0.927 1.000 0.812 CB 1.550 17 residues pruned to eliminate duplicates Z: 10 3.158 1.513 -0.066 0.375 0.889 0.444 CA 0.958 Z: 11 16.616 1.805 0.701 0.852 0.900 0.600 CA 1.407 11 residues pruned to eliminate duplicates Z: 11 12.491 2.003 0.235 0.844 1.000 0.900 CA 1.188 11 residues pruned to eliminate duplicates Z: 8 5.653 1.906 -0.030 0.580 1.000 0.714 CB 1.070 6 residues pruned to eliminate duplicates Z: 25 18.962 1.954 0.461 0.559 0.917 0.583 CB 1.397 25 residues pruned to eliminate duplicates Z: 20 22.069 2.082 0.379 0.671 0.895 0.789 CB 1.683 20 residues pruned to eliminate duplicates Z: 15 20.177 2.149 0.502 0.538 1.000 0.857 CB 1.609 15 residues pruned to eliminate duplicates Z: 8 4.463 1.764 0.335 0.298 0.857 0.429 CB 1.048 Z: 8 10.570 1.891 0.691 0.745 1.000 0.571 CB 1.004 8 residues pruned to eliminate duplicates Z: 6 2.522 1.472 0.928 0.387 0.400 0.400 CB 1.120 Z: 6 10.303 2.275 0.235 0.590 1.000 0.800 CB 1.505 6 residues pruned to eliminate duplicates Z: 8 4.101 1.761 0.194 0.473 0.714 0.714 CB 1.060 Z: 12 28.233 2.105 1.238 0.743 1.000 0.727 CB 1.453 12 residues pruned to eliminate duplicates Z: 10 3.609 1.565 0.361 0.193 0.778 0.333 CB 1.048 Z: 9 4.151 1.915 0.428 0.411 0.875 0.375 CB 0.673 7 residues pruned to eliminate duplicates Z: 6 2.782 1.443 -0.044 0.609 0.800 0.800 CB 1.017 Z: 8 4.375 1.886 -0.179 0.601 1.000 0.714 CB 0.970 8 residues pruned to eliminate duplicates Z: 8 3.904 1.957 0.580 0.193 0.714 0.429 CB 0.963 8 residues pruned to eliminate duplicates Z: 8 3.077 1.561 -0.104 0.454 1.000 0.429 CB 0.872 8 residues pruned to eliminate duplicates Z: 6 3.097 1.735 0.058 0.832 1.000 1.000 CB 0.567 6 residues pruned to eliminate duplicates 7 0.853 1.333 -0.040 0.296 0.667 0.500 CB 0.513 ? Z: 9 5.192 1.744 0.260 0.773 0.875 0.500 CB 0.750 7 residues pruned to eliminate duplicates Z: 10 13.016 1.829 0.667 0.706 0.889 0.667 CB 1.328 10 residues pruned to eliminate duplicates Z: 17 6.039 1.483 0.551 0.481 0.812 0.375 CB 0.823 Z: 7 3.191 1.380 0.494 0.249 0.833 0.500 N 1.013 Z: 7 11.118 1.951 0.438 0.756 1.000 0.833 CB 1.288 7 residues pruned to eliminate duplicates Z: 17 13.598 1.807 0.614 0.476 0.875 0.688 CA 1.365 11 residues pruned to eliminate duplicates Z: 12 15.080 1.986 0.404 0.582 0.909 0.727 CB 1.658 12 residues pruned to eliminate duplicates Z: 8 2.344 1.621 0.449 0.210 0.571 0.429 CB 0.930 Z: 6 5.340 1.328 0.971 0.690 1.000 1.000 O 0.767 6 residues pruned to eliminate duplicates Z: 7 2.624 1.391 0.526 0.281 0.667 0.500 CA 0.970 Z: 8 2.688 1.557 0.038 0.518 1.000 0.857 CB 0.617 8 residues pruned to eliminate duplicates Z: 6 6.029 1.827 0.018 0.667 0.800 0.600 O 1.553 6 residues pruned to eliminate duplicates Z: 14 26.914 2.076 0.920 0.735 1.000 0.462 CA 1.516 14 residues pruned to eliminate duplicates Z: 12 4.407 1.717 0.132 0.240 0.818 0.364 CA 1.129 12 residues pruned to eliminate duplicates Z: 6 2.923 2.019 -0.003 0.157 0.600 0.200 CB 1.647 Z: 9 10.479 1.815 0.536 0.662 1.000 0.750 CB 1.144 9 residues pruned to eliminate duplicates Z: 8 4.006 1.570 0.164 0.254 1.000 0.571 N 1.099 5 residues pruned to eliminate duplicates Z: 10 6.292 1.368 0.562 0.428 1.000 0.444 CB 1.058 Z: 16 13.087 1.874 0.401 0.542 0.867 0.533 N 1.425 16 residues pruned to eliminate duplicates Z: 6 3.612 1.635 0.195 0.465 0.800 0.400 CB 1.071 6 residues pruned to eliminate duplicates Z: 7 19.900 2.352 0.746 0.716 1.000 0.667 CA 1.626 7 residues pruned to eliminate duplicates Z: 14 8.846 1.813 0.304 0.430 0.769 0.692 CB 1.452 14 residues pruned to eliminate duplicates Z: 8 4.812 1.674 0.395 0.372 0.857 0.571 CB 1.041 Z: 8 8.901 1.843 0.383 0.580 1.000 0.429 CB 1.223 Z: 6 3.818 1.624 0.504 0.271 0.800 0.600 CB 1.133 Z: 6 3.543 1.714 -0.151 0.665 0.800 0.600 CB 1.169 6 residues pruned to eliminate duplicates Z: 18 7.457 1.726 0.061 0.514 0.765 0.353 CB 1.274 18 residues pruned to eliminate duplicates Z: 11 12.114 1.797 0.318 0.812 0.900 0.600 CB 1.370 11 residues pruned to eliminate duplicates Z: 6 3.930 1.754 0.719 0.330 0.600 0.400 CA 1.170 6 residues pruned to eliminate duplicates Z: 11 21.010 1.942 0.880 0.857 0.900 0.700 N 1.490 9 residues pruned to eliminate duplicates Z: 12 4.025 1.746 0.029 0.415 1.000 0.455 CB 0.738 22 residues pruned to eliminate duplicates Z: 10 6.855 1.571 0.297 0.597 0.889 0.667 CB 1.150 10 residues pruned to eliminate duplicates Z: 7 4.178 1.318 0.381 0.520 0.833 0.667 CB 1.103 Using tripeptides from previous cycle as seeds Z: 6 3.415 1.547 0.578 0.477 0.800 0.600 CA 0.801 6 residues pruned to eliminate duplicates Z: 8 8.525 2.211 0.178 0.545 0.857 0.857 CB 1.381 8 residues pruned to eliminate duplicates Z: 10 9.100 2.020 0.274 0.494 0.778 0.556 N 1.525 7 residues pruned to eliminate duplicates Z: 6 4.121 1.519 0.619 0.474 1.000 0.800 CB 0.769 Z: 6 3.054 1.239 1.188 0.382 0.600 0.200 O 0.952 6 residues pruned to eliminate duplicates Z: 9 11.108 1.883 0.586 0.693 0.875 0.625 CB 1.261 Z: 12 16.328 1.883 0.600 0.883 1.000 1.000 CA 1.181 12 residues pruned to eliminate duplicates Z: 12 19.411 2.054 0.825 0.752 0.909 0.636 CA 1.372 12 residues pruned to eliminate duplicates Z: 30 24.944 2.052 0.682 0.651 0.828 0.586 CA 1.409 27 residues pruned to eliminate duplicates Z: 12 15.013 1.829 0.703 0.821 0.909 0.818 CB 1.211 12 residues pruned to eliminate duplicates Z: 15 13.707 1.834 0.797 0.566 0.857 0.643 CA 1.217 15 residues pruned to eliminate duplicates Z: 12 21.318 2.020 1.073 0.758 0.909 0.727 CA 1.343 12 residues pruned to eliminate duplicates Z: 11 25.136 2.101 1.025 0.820 1.000 0.800 CA 1.416 11 residues pruned to eliminate duplicates Z: 11 21.121 2.055 0.936 0.775 1.000 0.400 CB 1.317 11 residues pruned to eliminate duplicates Z: 15 11.728 1.816 0.427 0.513 0.929 0.714 N 1.286 16 residues pruned to eliminate duplicates Z: 6 3.241 1.408 0.375 0.342 1.000 0.800 CA 0.889 6 residues pruned to eliminate duplicates Z: 8 10.538 1.848 0.243 0.670 1.000 0.857 CB 1.482 9 residues pruned to eliminate duplicates Z: 18 35.544 2.239 0.864 0.885 1.000 0.824 CB 1.492 18 residues pruned to eliminate duplicates Z: 19 32.813 2.223 0.886 0.808 1.000 0.556 CB 1.410 19 residues pruned to eliminate duplicates Z: 18 34.097 2.278 0.890 0.846 1.000 0.588 CB 1.427 18 residues pruned to eliminate duplicates Z: 17 34.501 2.323 0.685 0.884 1.000 0.812 CB 1.593 17 residues pruned to eliminate duplicates Z: 19 28.855 2.209 0.791 0.821 0.944 0.667 CB 1.377 19 residues pruned to eliminate duplicates Z: 19 34.400 2.224 0.884 0.813 1.000 0.667 CB 1.473 18 residues pruned to eliminate duplicates Z: 19 31.448 2.179 0.897 0.898 0.944 0.556 CB 1.358 19 residues pruned to eliminate duplicates Z: 18 28.178 2.279 0.532 0.854 1.000 0.706 CB 1.446 19 residues pruned to eliminate duplicates Z: 17 37.263 2.350 0.888 0.908 1.000 0.625 CB 1.491 17 residues pruned to eliminate duplicates Z: 18 34.335 2.301 0.724 0.875 1.000 0.588 CB 1.526 18 residues pruned to eliminate duplicates Z: 18 32.853 2.259 0.804 0.839 1.000 0.412 CB 1.461 18 residues pruned to eliminate duplicates Z: 18 31.016 2.270 0.807 0.859 0.941 0.588 CB 1.434 18 residues pruned to eliminate duplicates Z: 17 39.921 2.349 1.025 0.909 1.000 0.625 CB 1.490 17 residues pruned to eliminate duplicates Z: 18 36.975 2.269 0.965 0.922 0.941 0.765 CB 1.503 18 residues pruned to eliminate duplicates Z: 19 34.591 2.242 0.988 0.824 1.000 0.556 CB 1.382 19 residues pruned to eliminate duplicates Z: 9 16.592 1.899 0.854 0.792 1.000 0.750 CA 1.289 9 residues pruned to eliminate duplicates Z: 6 7.414 1.635 0.959 0.354 1.000 0.600 CA 1.212 7 residues pruned to eliminate duplicates Z: 6 4.278 1.435 1.163 0.467 0.800 0.600 CA 0.797 6 residues pruned to eliminate duplicates Z: 7 2.905 1.473 0.011 0.418 1.000 0.667 N 0.867 7 residues pruned to eliminate duplicates Z: 15 16.931 1.976 0.563 0.559 1.000 0.643 CA 1.383 14 residues pruned to eliminate duplicates Z: 10 11.848 2.022 0.477 0.663 0.889 0.889 CA 1.280 10 residues pruned to eliminate duplicates Z: 14 15.978 2.042 0.368 0.571 0.923 0.462 CA 1.604 14 residues pruned to eliminate duplicates Z: 14 18.544 2.027 0.524 0.569 1.000 0.692 CA 1.558 15 residues pruned to eliminate duplicates Z: 10 14.101 1.889 0.666 0.698 1.000 0.556 CA 1.247 10 residues pruned to eliminate duplicates Z: 14 16.543 2.060 0.467 0.571 0.923 0.692 CA 1.536 14 residues pruned to eliminate duplicates Z: 15 15.397 1.920 0.593 0.494 1.000 0.500 CA 1.353 15 residues pruned to eliminate duplicates Z: 15 12.600 1.944 0.605 0.455 0.857 0.500 CA 1.318 15 residues pruned to eliminate duplicates Z: 14 24.849 2.334 0.642 0.525 1.000 0.538 CB 1.755 18 residues pruned to eliminate duplicates Z: 6 3.253 2.083 0.006 0.162 0.800 0.200 CB 1.311 6 residues pruned to eliminate duplicates Z: 8 10.106 1.525 0.868 0.569 1.000 0.429 O 1.254 8 residues pruned to eliminate duplicates Z: 16 25.544 2.335 0.299 0.710 1.000 0.600 CA 1.798 14 residues pruned to eliminate duplicates Z: 12 20.486 2.241 0.419 0.872 1.000 0.636 CA 1.415 12 residues pruned to eliminate duplicates Z: 16 29.758 2.357 0.493 0.697 1.000 0.533 CA 1.824 16 residues pruned to eliminate duplicates Z: 11 28.168 2.400 0.749 0.861 1.000 0.500 CA 1.559 11 residues pruned to eliminate duplicates Z: 10 21.001 2.399 0.627 0.672 0.889 0.444 CB 1.722 10 residues pruned to eliminate duplicates Z: 9 25.395 2.510 0.790 0.783 0.875 0.625 CA 1.780 9 residues pruned to eliminate duplicates Z: 12 16.298 2.062 0.726 0.796 0.909 0.545 CA 1.172 12 residues pruned to eliminate duplicates Z: 9 27.831 2.496 1.003 0.792 0.875 0.750 CA 1.741 9 residues pruned to eliminate duplicates Z: 11 18.039 2.237 0.824 0.821 0.800 0.600 CB 1.323 11 residues pruned to eliminate duplicates Z: 10 23.631 2.346 0.903 0.704 0.889 0.778 CB 1.650 10 residues pruned to eliminate duplicates Z: 17 5.891 1.711 0.474 0.232 0.750 0.375 CB 1.064 17 residues pruned to eliminate duplicates Z: 12 17.418 2.024 0.589 0.631 0.909 0.364 CB 1.589 13 residues pruned to eliminate duplicates Z: 8 19.721 2.145 0.879 0.749 1.000 0.714 CA 1.480 8 residues pruned to eliminate duplicates Z: 10 14.273 2.054 0.671 0.664 0.889 0.222 CA 1.340 10 residues pruned to eliminate duplicates Z: 10 15.809 2.087 0.593 0.631 0.889 0.667 CA 1.576 10 residues pruned to eliminate duplicates Z: 12 15.755 1.968 0.859 0.586 0.818 0.545 CA 1.460 12 residues pruned to eliminate duplicates Z: 12 12.089 2.026 0.864 0.586 0.727 0.364 CB 1.222 12 residues pruned to eliminate duplicates Z: 13 12.626 2.013 0.877 0.598 0.667 0.417 CB 1.318 13 residues pruned to eliminate duplicates Z: 11 16.606 2.067 0.831 0.714 0.700 0.500 CB 1.632 11 residues pruned to eliminate duplicates Z: 7 4.474 1.481 0.231 0.639 0.833 0.500 N 1.056 6 residues pruned to eliminate duplicates Z: 6 2.485 1.460 0.524 0.345 0.600 0.600 CB 0.985 6 residues pruned to eliminate duplicates Z: 9 6.257 1.938 0.408 0.376 0.750 0.500 CB 1.234 9 residues pruned to eliminate duplicates Z: 9 5.027 1.904 0.408 0.251 0.750 0.500 CB 1.177 9 residues pruned to eliminate duplicates Z: 9 6.065 1.990 0.670 0.257 0.750 0.500 CB 1.137 9 residues pruned to eliminate duplicates Z: 24 13.784 1.905 0.272 0.446 0.870 0.696 CB 1.441 43 residues pruned to eliminate duplicates Z: 6 8.250 1.499 1.107 0.418 1.000 0.600 N 1.272 6 residues pruned to eliminate duplicates Z: 14 12.748 1.891 0.279 0.650 0.846 0.615 CB 1.502 14 residues pruned to eliminate duplicates Z: 28 18.904 1.891 0.309 0.544 0.963 0.741 CB 1.462 22 residues pruned to eliminate duplicates Z: 11 14.800 1.933 0.371 0.859 1.000 0.900 CA 1.300 13 residues pruned to eliminate duplicates Z: 11 19.378 1.980 0.552 0.884 1.000 0.900 CA 1.441 11 residues pruned to eliminate duplicates Z: 27 20.991 1.991 0.342 0.601 0.885 0.692 CB 1.583 27 residues pruned to eliminate duplicates Z: 20 22.903 2.062 0.367 0.694 0.947 0.789 CB 1.648 20 residues pruned to eliminate duplicates Z: 25 20.581 1.993 0.308 0.622 0.917 0.708 CB 1.566 25 residues pruned to eliminate duplicates Z: 29 21.020 1.942 0.404 0.566 0.893 0.679 CB 1.530 29 residues pruned to eliminate duplicates Z: 25 24.006 2.037 0.392 0.672 0.917 0.583 CB 1.610 25 residues pruned to eliminate duplicates Z: 26 20.534 1.889 0.427 0.553 0.960 0.640 CB 1.507 26 residues pruned to eliminate duplicates Z: 6 4.622 1.979 -0.003 0.712 0.800 0.600 CB 1.080 6 residues pruned to eliminate duplicates Z: 6 5.178 1.786 0.350 0.648 0.800 0.400 CB 1.046 6 residues pruned to eliminate duplicates Z: 7 3.921 1.790 0.479 0.631 0.833 0.667 CB 0.642 7 residues pruned to eliminate duplicates Z: 7 3.698 1.849 0.289 0.399 0.833 0.667 CB 0.845 7 residues pruned to eliminate duplicates Z: 9 6.104 1.753 0.424 0.747 1.000 0.875 CB 0.693 Z: 6 6.019 1.850 0.422 0.834 1.000 0.800 CB 0.767 7 residues pruned to eliminate duplicates Z: 10 5.015 1.624 0.167 0.434 1.000 0.444 CB 0.944 Z: 6 3.021 1.590 0.251 0.367 0.600 0.600 CA 1.307 6 residues pruned to eliminate duplicates Z: 8 6.061 1.902 0.201 0.440 0.857 0.571 CA 1.244 8 residues pruned to eliminate duplicates Z: 6 8.984 1.862 0.548 0.717 1.000 0.800 CB 1.145 6 residues pruned to eliminate duplicates Z: 13 11.068 1.618 0.576 0.823 0.917 0.667 CB 1.034 12 residues pruned to eliminate duplicates Z: 6 3.798 1.629 0.745 0.745 0.800 0.600 CB 0.600 6 residues pruned to eliminate duplicates Z: 8 6.980 1.769 0.903 0.587 0.714 0.429 CB 1.009 8 residues pruned to eliminate duplicates Z: 12 10.362 1.775 0.237 0.773 0.909 0.545 CB 1.230 13 residues pruned to eliminate duplicates Z: 10 11.355 1.784 0.630 0.772 0.778 0.333 CB 1.316 10 residues pruned to eliminate duplicates Z: 10 14.279 1.777 0.741 0.791 0.889 0.444 CB 1.341 10 residues pruned to eliminate duplicates Z: 10 11.413 1.808 0.240 0.763 1.000 0.556 CB 1.343 10 residues pruned to eliminate duplicates Z: 9 13.618 1.969 0.267 0.769 1.000 0.625 CB 1.522 9 residues pruned to eliminate duplicates Z: 9 13.880 1.920 0.358 0.730 1.000 0.750 N 1.530 9 residues pruned to eliminate duplicates Z: 17 29.782 2.309 0.653 0.679 1.000 0.688 CA 1.654 17 residues pruned to eliminate duplicates Z: 17 34.917 2.356 0.731 0.766 1.000 0.688 CA 1.690 19 residues pruned to eliminate duplicates Z: 17 26.287 2.195 0.660 0.791 1.000 0.750 CA 1.397 15 residues pruned to eliminate duplicates Z: 16 28.716 2.188 0.817 0.770 1.000 0.800 CA 1.468 16 residues pruned to eliminate duplicates Z: 18 29.695 2.289 0.837 0.648 0.941 0.647 CA 1.585 18 residues pruned to eliminate duplicates Z: 22 27.020 2.095 0.752 0.627 0.905 0.667 CB 1.575 22 residues pruned to eliminate duplicates Z: 16 33.546 2.376 0.825 0.673 1.000 0.600 CA 1.703 16 residues pruned to eliminate duplicates Z: 17 31.148 2.341 0.779 0.691 1.000 0.625 CA 1.570 17 residues pruned to eliminate duplicates Z: 16 37.204 2.363 0.892 0.787 1.000 0.733 CA 1.669 16 residues pruned to eliminate duplicates Z: 18 36.895 2.276 0.871 0.740 1.000 0.529 CB 1.695 19 residues pruned to eliminate duplicates Z: 15 29.685 2.169 0.813 0.847 1.000 0.357 CB 1.498 15 residues pruned to eliminate duplicates Z: 19 31.346 2.204 0.928 0.636 0.944 0.444 CA 1.620 19 residues pruned to eliminate duplicates Z: 18 34.051 2.272 0.810 0.712 1.000 0.647 CA 1.656 18 residues pruned to eliminate duplicates Z: 18 31.586 2.285 0.688 0.723 1.000 0.765 CB 1.625 18 residues pruned to eliminate duplicates Z: 19 32.983 2.264 0.691 0.750 1.000 0.778 CA 1.624 18 residues pruned to eliminate duplicates Z: 16 33.970 2.152 0.880 0.858 1.000 0.667 CB 1.596 16 residues pruned to eliminate duplicates Z: 6 5.045 1.828 0.161 0.377 1.000 0.400 CA 1.212 Z: 6 4.809 1.614 0.561 0.460 1.000 0.400 CA 0.889 4 residues pruned to eliminate duplicates Z: 8 7.509 1.553 0.574 0.423 1.000 0.571 N 1.258 7 residues pruned to eliminate duplicates 6 1.798 1.419 0.090 0.292 0.600 0.400 O 1.094 ? Z: 6 2.306 1.591 0.056 0.230 0.800 0.400 CB 1.050 6 residues pruned to eliminate duplicates Z: 33 23.536 2.049 0.327 0.529 0.906 0.625 CB 1.641 33 residues pruned to eliminate duplicates Z: 29 22.690 2.098 0.437 0.543 0.857 0.679 CB 1.592 29 residues pruned to eliminate duplicates Z: 12 8.336 1.876 0.334 0.436 0.727 0.636 N 1.476 19 residues pruned to eliminate duplicates Z: 18 17.968 2.125 0.388 0.592 0.882 0.588 CB 1.533 18 residues pruned to eliminate duplicates Z: 16 13.241 1.995 0.350 0.473 0.867 0.600 CB 1.505 16 residues pruned to eliminate duplicates Z: 12 9.879 2.003 0.209 0.431 0.818 0.545 CB 1.615 12 residues pruned to eliminate duplicates Z: 16 11.183 1.845 0.470 0.338 0.867 0.400 CB 1.465 16 residues pruned to eliminate duplicates Z: 32 24.888 2.102 0.305 0.558 0.903 0.774 CA 1.705 32 residues pruned to eliminate duplicates Z: 19 20.494 2.124 0.281 0.671 0.944 0.722 CB 1.605 19 residues pruned to eliminate duplicates Z: 32 29.535 2.125 0.483 0.570 0.968 0.645 CB 1.627 33 residues pruned to eliminate duplicates Z: 10 17.280 2.096 0.345 0.865 1.000 1.000 CB 1.497 10 residues pruned to eliminate duplicates Z: 18 29.315 2.198 0.673 0.683 1.000 0.765 CB 1.634 18 residues pruned to eliminate duplicates Z: 21 20.156 2.073 0.503 0.605 0.850 0.700 CB 1.539 21 residues pruned to eliminate duplicates Z: 20 30.004 2.115 0.636 0.715 1.000 0.895 CB 1.637 20 residues pruned to eliminate duplicates Z: 11 13.216 2.068 0.551 0.663 0.800 0.700 CB 1.400 11 residues pruned to eliminate duplicates Z: 9 23.918 2.182 0.706 0.904 1.000 1.000 CA 1.618 9 residues pruned to eliminate duplicates Z: 10 23.827 2.102 0.805 0.913 1.000 0.889 CB 1.482 10 residues pruned to eliminate duplicates Z: 11 16.921 2.090 0.605 0.802 1.000 0.700 CA 1.225 11 residues pruned to eliminate duplicates Z: 11 17.156 2.143 0.680 0.785 0.800 0.600 CA 1.466 11 residues pruned to eliminate duplicates Z: 12 14.413 2.056 0.464 0.640 0.818 0.545 CB 1.547 12 residues pruned to eliminate duplicates Z: 15 15.605 1.940 0.493 0.563 1.000 0.500 CB 1.355 15 residues pruned to eliminate duplicates Z: 11 19.363 2.109 0.530 0.765 1.000 0.500 CA 1.500 11 residues pruned to eliminate duplicates Z: 9 19.502 2.294 0.541 0.769 0.875 0.250 CA 1.756 9 residues pruned to eliminate duplicates Z: 13 17.049 1.938 0.577 0.541 1.000 0.333 CA 1.546 13 residues pruned to eliminate duplicates Z: 7 5.727 1.747 0.323 0.334 0.833 0.333 CA 1.456 7 residues pruned to eliminate duplicates Z: 16 18.995 2.083 0.577 0.588 0.867 0.467 CA 1.583 18 residues pruned to eliminate duplicates Z: 13 16.030 1.976 0.927 0.671 0.833 0.583 CA 1.245 13 residues pruned to eliminate duplicates Z: 15 20.540 2.118 0.620 0.656 0.929 0.643 CA 1.489 15 residues pruned to eliminate duplicates Z: 15 19.343 2.109 0.556 0.646 0.929 0.571 CA 1.481 15 residues pruned to eliminate duplicates Z: 31 12.478 1.763 0.333 0.444 0.833 0.300 CB 1.233 31 residues pruned to eliminate duplicates Z: 14 16.468 2.124 0.290 0.651 0.923 0.615 CA 1.569 14 residues pruned to eliminate duplicates 234 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 9 D: 9 E: 16 F: 17 G: 14 H: 16 I: 11 J: 26 K: 8 L: 12 M: 64 N: 16 CC for partial structure against native data = 21.17 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.490, Connect. = 0.667 for dens.mod. cycle 1 = 0.300, Contrast = 0.556, Connect. = 0.694 for dens.mod. cycle 2 = 0.300, Contrast = 0.606, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.595, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.589, Connect. = 0.734 for dens.mod. cycle 5 = 0.300, Contrast = 0.585, Connect. = 0.737 for dens.mod. cycle 6 = 0.300, Contrast = 0.583, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.580, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.578, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.576, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2505 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 475 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 36.558 2.400 0.765 0.904 0.938 0.812 CB 1.639 B: 18 39.583 2.285 0.828 0.905 1.000 0.765 CB 1.635 18 residues pruned to eliminate duplicates C: 17 38.734 2.371 0.789 0.882 1.000 0.625 CB 1.652 17 residues pruned to eliminate duplicates D: 18 32.193 2.290 0.726 0.882 0.941 0.706 CB 1.519 18 residues pruned to eliminate duplicates E: 15 7.846 1.914 0.207 0.341 0.786 0.571 CB 1.374 F: 18 35.986 2.316 0.772 0.906 1.000 0.824 CB 1.512 18 residues pruned to eliminate duplicates G: 8 23.646 2.228 0.668 0.857 1.000 0.857 CA 1.772 H: 16 30.158 2.149 0.785 0.853 0.933 0.667 CB 1.607 I: 12 22.094 2.247 0.539 0.788 1.000 0.727 CA 1.495 J: 16 24.052 2.137 0.577 0.867 0.867 0.800 CB 1.556 16 residues pruned to eliminate duplicates K: 23 16.197 2.044 0.261 0.440 0.909 0.500 CB 1.567 15 residues pruned to eliminate duplicates L: 12 22.799 2.060 0.568 0.870 1.000 0.727 CA 1.552 M: 19 26.567 2.229 0.430 0.812 0.944 0.722 CB 1.586 19 residues pruned to eliminate duplicates N: 11 29.268 2.372 1.032 0.877 0.900 0.600 CA 1.550 12 residues pruned to eliminate duplicates O: 12 9.484 2.033 0.192 0.370 0.909 0.727 CA 1.491 12 residues pruned to eliminate duplicates P: 9 21.122 2.084 0.571 0.862 1.000 0.625 CB 1.675 8 residues pruned to eliminate duplicates Q: 10 10.945 1.947 0.443 0.403 0.889 0.667 CB 1.617 7 residues pruned to eliminate duplicates R: 32 23.705 2.021 0.419 0.552 0.903 0.613 CB 1.562 34 residues pruned to eliminate duplicates S: 16 26.269 2.112 0.668 0.865 0.933 0.867 CA 1.511 16 residues pruned to eliminate duplicates T: 17 36.024 2.380 0.640 0.883 1.000 0.875 CB 1.669 17 residues pruned to eliminate duplicates U: 11 23.810 2.279 0.407 0.889 1.000 0.900 CA 1.691 11 residues pruned to eliminate duplicates V: 11 15.724 2.032 0.350 0.870 1.000 0.900 CA 1.323 W: 17 38.957 2.374 0.937 0.912 0.938 0.812 CB 1.600 17 residues pruned to eliminate duplicates X: 11 17.889 2.111 0.757 0.799 0.900 0.900 CB 1.305 11 residues pruned to eliminate duplicates Y: 10 18.238 2.018 0.738 0.742 1.000 0.667 CA 1.396 10 residues pruned to eliminate duplicates Z: 10 22.887 2.181 0.549 0.852 1.000 0.889 CA 1.671 Z: 10 21.620 2.125 0.680 0.837 0.889 0.667 N 1.699 10 residues pruned to eliminate duplicates Z: 13 23.110 1.969 0.605 0.863 1.000 0.750 CA 1.549 12 residues pruned to eliminate duplicates Z: 9 22.528 2.065 0.810 0.795 1.000 0.750 CA 1.646 10 residues pruned to eliminate duplicates Z: 10 14.993 2.203 0.275 0.783 0.889 0.778 CA 1.560 10 residues pruned to eliminate duplicates Z: 18 44.046 2.368 0.961 0.844 1.000 0.824 CB 1.712 18 residues pruned to eliminate duplicates Z: 11 21.515 2.372 0.468 0.902 0.900 0.700 CA 1.548 11 residues pruned to eliminate duplicates Z: 10 22.365 2.296 0.632 0.902 1.000 0.667 CA 1.419 10 residues pruned to eliminate duplicates Z: 8 10.747 1.986 0.435 0.568 1.000 0.571 CB 1.335 Z: 17 25.189 2.007 0.639 0.870 0.938 0.875 CA 1.490 17 residues pruned to eliminate duplicates Z: 13 20.625 1.938 0.442 0.855 1.000 0.833 N 1.572 13 residues pruned to eliminate duplicates Z: 12 6.542 1.839 0.368 0.381 0.727 0.455 N 1.225 Z: 8 11.678 2.204 0.343 0.619 1.000 0.571 CB 1.332 11 residues pruned to eliminate duplicates Z: 11 16.826 2.070 0.537 0.826 0.800 0.600 CA 1.577 11 residues pruned to eliminate duplicates Z: 14 14.316 1.924 0.653 0.487 0.923 0.692 CA 1.370 14 residues pruned to eliminate duplicates Z: 6 10.797 2.122 0.355 0.651 0.800 0.800 O 1.825 6 residues pruned to eliminate duplicates Z: 19 15.060 2.108 0.297 0.466 0.889 0.667 CB 1.513 19 residues pruned to eliminate duplicates Z: 16 22.993 2.048 0.489 0.846 1.000 0.800 CA 1.446 16 residues pruned to eliminate duplicates Z: 9 14.664 2.103 0.389 0.820 1.000 0.875 CB 1.345 9 residues pruned to eliminate duplicates Z: 25 22.447 2.094 0.408 0.532 0.875 0.542 CB 1.721 13 residues pruned to eliminate duplicates Z: 8 11.705 1.889 0.650 0.543 0.857 0.714 CB 1.588 8 residues pruned to eliminate duplicates Z: 16 25.326 2.122 0.633 0.874 0.867 0.733 CB 1.584 16 residues pruned to eliminate duplicates Z: 9 21.497 2.227 0.631 0.887 0.875 0.875 CB 1.723 9 residues pruned to eliminate duplicates Z: 13 18.308 1.944 0.284 0.877 1.000 0.833 CA 1.538 11 residues pruned to eliminate duplicates Z: 10 14.249 1.756 0.757 0.855 1.000 0.778 CA 1.136 Z: 13 19.334 2.222 0.198 0.830 1.000 0.750 CA 1.576 12 residues pruned to eliminate duplicates Z: 10 10.281 2.109 0.461 0.543 0.667 0.556 CB 1.600 Z: 25 19.639 1.993 0.351 0.619 0.875 0.667 CB 1.521 29 residues pruned to eliminate duplicates Z: 12 31.402 2.071 1.022 0.909 1.000 0.727 CA 1.604 13 residues pruned to eliminate duplicates Z: 12 26.212 2.133 0.644 0.877 1.000 0.818 CA 1.637 12 residues pruned to eliminate duplicates Z: 9 12.026 1.934 0.487 0.780 1.000 0.750 CA 1.155 9 residues pruned to eliminate duplicates Z: 9 12.396 1.882 0.782 0.797 0.875 0.625 CA 1.152 9 residues pruned to eliminate duplicates Z: 6 5.502 2.066 -0.140 0.782 1.000 0.600 CB 1.080 Z: 7 2.769 1.803 0.425 0.386 0.667 0.500 CB 0.744 7 residues pruned to eliminate duplicates Z: 12 16.938 1.933 0.544 0.779 1.000 0.636 CA 1.338 11 residues pruned to eliminate duplicates Z: 18 27.991 2.239 0.532 0.873 0.941 0.824 CB 1.532 18 residues pruned to eliminate duplicates Z: 15 27.807 2.172 0.721 0.882 1.000 0.929 CA 1.439 15 residues pruned to eliminate duplicates Z: 10 11.746 1.941 0.635 0.653 0.889 0.778 CB 1.203 Z: 19 25.050 2.121 0.584 0.810 0.944 0.500 CB 1.421 19 residues pruned to eliminate duplicates Z: 28 19.128 1.988 0.432 0.486 0.889 0.556 CB 1.475 28 residues pruned to eliminate duplicates Z: 17 23.598 2.038 0.789 0.827 0.812 0.688 CA 1.500 17 residues pruned to eliminate duplicates Z: 6 6.917 1.856 0.355 0.568 0.800 0.600 O 1.439 6 residues pruned to eliminate duplicates Z: 7 22.978 2.088 1.186 0.852 1.000 0.833 CA 1.520 Z: 22 12.312 1.936 0.341 0.435 0.810 0.619 CB 1.366 20 residues pruned to eliminate duplicates Z: 9 23.345 2.266 0.822 0.894 0.875 0.625 CB 1.639 9 residues pruned to eliminate duplicates Z: 10 20.010 2.166 0.571 0.824 0.889 0.556 N 1.665 10 residues pruned to eliminate duplicates Z: 18 38.841 2.277 0.853 0.928 1.000 1.000 CB 1.564 18 residues pruned to eliminate duplicates Z: 13 23.186 2.003 0.760 0.856 0.917 0.750 CB 1.527 13 residues pruned to eliminate duplicates Z: 9 13.361 2.002 0.615 0.732 0.875 0.750 CB 1.356 9 residues pruned to eliminate duplicates Z: 17 35.036 2.382 0.835 0.877 0.938 0.625 CB 1.552 17 residues pruned to eliminate duplicates Z: 23 22.936 2.076 0.553 0.638 0.864 0.727 CB 1.543 23 residues pruned to eliminate duplicates Z: 11 24.625 2.063 0.836 0.792 1.000 0.600 CA 1.592 12 residues pruned to eliminate duplicates Z: 7 4.179 1.958 -0.091 0.376 0.833 0.833 CA 1.313 7 residues pruned to eliminate duplicates Z: 14 15.061 1.867 0.502 0.548 0.923 0.615 CA 1.539 14 residues pruned to eliminate duplicates Z: 27 28.620 2.054 0.665 0.611 0.962 0.654 CB 1.537 23 residues pruned to eliminate duplicates Z: 31 23.490 1.975 0.474 0.613 0.900 0.700 CB 1.471 31 residues pruned to eliminate duplicates Z: 11 19.847 2.190 0.418 0.855 0.900 0.700 N 1.656 11 residues pruned to eliminate duplicates Z: 11 16.907 1.932 0.625 0.852 1.000 0.700 CA 1.259 Z: 10 13.647 1.961 0.386 0.685 1.000 0.889 CB 1.412 Z: 11 13.198 1.845 0.539 0.813 0.900 0.600 CA 1.245 11 residues pruned to eliminate duplicates Z: 6 3.178 1.698 0.034 0.740 0.800 0.400 CA 0.817 6 residues pruned to eliminate duplicates Z: 7 8.732 1.913 0.296 0.563 1.000 0.667 CB 1.353 7 residues pruned to eliminate duplicates Z: 10 12.215 1.878 0.209 0.839 0.889 0.778 O 1.507 Z: 9 6.585 1.842 0.072 0.790 0.875 0.500 CB 1.044 Z: 8 8.265 1.727 0.332 0.583 0.857 0.429 CB 1.463 Z: 11 22.420 2.223 0.491 0.894 1.000 0.900 CA 1.534 11 residues pruned to eliminate duplicates Z: 17 21.241 2.016 0.699 0.798 0.812 0.688 CA 1.470 17 residues pruned to eliminate duplicates Z: 19 31.131 2.179 0.859 0.812 1.000 0.778 CB 1.380 19 residues pruned to eliminate duplicates Z: 9 15.449 2.275 0.815 0.799 0.750 0.500 CA 1.358 9 residues pruned to eliminate duplicates Z: 10 14.974 1.838 0.943 0.724 0.889 0.667 CB 1.284 7 residues pruned to eliminate duplicates Z: 10 6.895 1.507 0.366 0.569 0.889 0.778 O 1.175 Z: 10 21.337 2.081 0.640 0.901 1.000 0.444 CA 1.488 10 residues pruned to eliminate duplicates Z: 20 19.036 2.104 0.665 0.576 0.789 0.474 CB 1.468 20 residues pruned to eliminate duplicates Z: 9 6.200 1.960 0.337 0.253 0.875 0.500 CB 1.269 9 residues pruned to eliminate duplicates Z: 14 16.112 1.959 0.448 0.518 1.000 0.692 CA 1.548 14 residues pruned to eliminate duplicates Z: 9 10.336 1.995 0.543 0.452 0.750 0.500 O 1.663 7 residues pruned to eliminate duplicates Z: 12 24.177 2.177 0.650 0.863 0.909 0.727 CA 1.638 12 residues pruned to eliminate duplicates Z: 7 3.116 1.900 -0.084 0.377 0.667 0.500 N 1.249 Z: 21 22.293 2.063 0.610 0.657 0.900 0.500 CA 1.441 21 residues pruned to eliminate duplicates Z: 9 10.735 2.022 0.392 0.499 0.750 0.500 N 1.801 9 residues pruned to eliminate duplicates Z: 10 20.741 2.181 0.659 0.876 0.889 0.778 CA 1.562 10 residues pruned to eliminate duplicates Z: 8 10.545 2.222 0.111 0.494 0.857 0.571 CA 1.896 8 residues pruned to eliminate duplicates Z: 11 21.850 2.315 0.499 0.894 0.900 0.500 CA 1.587 11 residues pruned to eliminate duplicates Z: 18 30.397 2.179 0.748 0.751 1.000 0.647 CA 1.547 15 residues pruned to eliminate duplicates Z: 9 10.962 1.844 0.765 0.806 0.625 0.500 CA 1.459 12 residues pruned to eliminate duplicates Z: 18 34.510 2.268 0.766 0.850 0.941 0.765 CB 1.644 18 residues pruned to eliminate duplicates Z: 8 3.177 1.572 0.177 0.588 0.714 0.429 CB 0.836 8 residues pruned to eliminate duplicates Z: 12 14.440 1.982 0.552 0.824 0.909 0.818 CB 1.175 12 residues pruned to eliminate duplicates Z: 15 30.107 2.175 0.755 0.877 1.000 0.714 CB 1.531 15 residues pruned to eliminate duplicates Z: 10 13.495 2.180 0.498 0.748 0.778 0.556 CA 1.418 10 residues pruned to eliminate duplicates Z: 6 11.357 1.801 0.503 0.826 1.000 0.400 O 1.415 5 residues pruned to eliminate duplicates Z: 9 12.384 1.931 0.700 0.785 0.875 0.875 CA 1.186 9 residues pruned to eliminate duplicates Z: 11 18.564 1.960 0.815 0.791 1.000 0.800 CA 1.278 11 residues pruned to eliminate duplicates Z: 15 22.010 2.108 0.524 0.900 1.000 0.929 CA 1.308 15 residues pruned to eliminate duplicates Z: 10 22.295 2.123 0.938 0.846 0.889 0.778 CB 1.510 10 residues pruned to eliminate duplicates Z: 23 10.271 1.637 0.657 0.359 0.818 0.500 CB 1.148 23 residues pruned to eliminate duplicates Z: 7 14.226 2.170 0.510 0.836 0.833 0.833 CB 1.592 8 residues pruned to eliminate duplicates Z: 9 15.222 2.004 0.528 0.915 1.000 0.625 CA 1.242 9 residues pruned to eliminate duplicates Z: 10 12.030 1.886 0.385 0.800 0.778 0.667 CA 1.519 10 residues pruned to eliminate duplicates Z: 10 24.285 2.120 0.650 0.844 1.000 0.667 CA 1.722 10 residues pruned to eliminate duplicates Z: 6 4.556 1.710 0.123 0.822 1.000 0.800 CB 0.802 Z: 7 8.208 2.010 -0.017 0.808 1.000 0.667 CB 1.298 9 residues pruned to eliminate duplicates Z: 7 9.892 1.665 0.482 0.696 1.000 1.000 CA 1.369 Z: 6 6.695 1.952 -0.103 0.877 1.000 1.000 CB 1.243 6 residues pruned to eliminate duplicates Z: 11 12.297 1.779 0.547 0.875 1.000 0.500 CB 1.028 11 residues pruned to eliminate duplicates Z: 10 19.705 1.999 0.539 0.892 1.000 0.889 CA 1.534 10 residues pruned to eliminate duplicates Z: 11 14.404 2.140 0.167 0.826 1.000 0.800 CA 1.375 11 residues pruned to eliminate duplicates Z: 16 29.432 2.149 0.911 0.890 0.867 0.733 CA 1.535 16 residues pruned to eliminate duplicates Z: 8 12.963 1.998 0.495 0.615 1.000 0.571 N 1.470 8 residues pruned to eliminate duplicates Z: 9 10.878 1.816 0.420 0.622 1.000 0.875 CA 1.329 9 residues pruned to eliminate duplicates Z: 6 7.167 1.833 0.253 0.628 1.000 0.800 N 1.238 Z: 8 2.820 1.318 0.205 0.355 0.857 0.286 C 0.915 Z: 27 16.298 2.005 0.184 0.441 0.885 0.654 CB 1.617 27 residues pruned to eliminate duplicates Z: 7 3.370 1.512 0.647 0.352 0.667 0.333 CB 0.973 Z: 10 8.314 1.840 0.434 0.517 0.778 0.556 CB 1.328 Z: 7 11.958 2.226 0.147 0.746 1.000 0.667 CA 1.535 7 residues pruned to eliminate duplicates Z: 18 39.721 2.335 0.760 0.925 1.000 0.882 CB 1.645 18 residues pruned to eliminate duplicates Z: 9 6.176 1.684 0.403 0.469 0.875 0.500 CB 1.090 Z: 11 20.111 2.178 0.519 0.840 1.000 0.700 CA 1.434 11 residues pruned to eliminate duplicates Z: 9 6.458 1.672 0.179 0.761 1.000 0.625 CB 0.919 9 residues pruned to eliminate duplicates Z: 26 28.031 2.040 0.577 0.669 0.920 0.760 CB 1.621 26 residues pruned to eliminate duplicates Z: 12 14.577 2.030 0.460 0.695 0.909 0.545 CA 1.365 7 residues pruned to eliminate duplicates Z: 17 12.086 1.769 0.317 0.519 0.938 0.625 CB 1.358 17 residues pruned to eliminate duplicates Z: 6 3.596 1.718 0.338 0.537 0.800 0.600 N 0.843 Z: 13 12.222 2.053 0.244 0.392 0.917 0.667 CB 1.689 13 residues pruned to eliminate duplicates Z: 12 20.612 2.050 0.655 0.843 0.909 0.636 CA 1.500 12 residues pruned to eliminate duplicates Z: 6 3.898 1.662 0.236 0.606 0.800 0.800 CB 0.959 Z: 16 8.813 1.802 0.400 0.411 0.800 0.333 CB 1.237 15 residues pruned to eliminate duplicates Z: 6 3.678 1.639 0.203 0.531 0.800 0.600 CB 1.011 Z: 11 9.613 1.858 0.096 0.846 1.000 0.600 CB 1.109 10 residues pruned to eliminate duplicates Z: 10 20.106 2.047 0.807 0.873 0.889 0.556 CB 1.485 10 residues pruned to eliminate duplicates Z: 7 9.408 1.663 0.668 0.559 1.000 0.833 N 1.307 Z: 6 3.917 1.863 0.048 0.549 1.000 0.800 N 0.856 7 residues pruned to eliminate duplicates Z: 8 2.464 1.282 0.274 0.507 0.714 0.571 CB 0.793 Z: 10 9.192 1.748 0.716 0.727 0.889 0.444 CA 0.937 9 residues pruned to eliminate duplicates Z: 6 2.109 1.868 0.229 0.554 0.600 0.600 CB 0.650 6 residues pruned to eliminate duplicates Z: 9 5.063 1.708 0.176 0.490 0.875 0.500 CB 1.029 Z: 12 10.158 1.807 0.297 0.465 0.909 0.909 N 1.490 6 residues pruned to eliminate duplicates Z: 8 9.000 1.908 0.323 0.799 0.857 0.571 CB 1.211 7 residues pruned to eliminate duplicates Z: 12 15.834 1.941 0.537 0.852 0.909 0.909 CA 1.301 12 residues pruned to eliminate duplicates Z: 11 10.721 1.786 0.146 0.893 1.000 1.000 CB 1.188 11 residues pruned to eliminate duplicates Z: 15 10.665 1.875 0.392 0.384 0.929 0.714 CA 1.331 15 residues pruned to eliminate duplicates Z: 18 29.928 2.263 0.588 0.890 1.000 0.647 CB 1.454 18 residues pruned to eliminate duplicates Z: 12 10.032 1.673 0.219 0.808 1.000 0.727 CB 1.134 11 residues pruned to eliminate duplicates Z: 21 17.391 1.963 0.468 0.558 0.850 0.550 CB 1.500 21 residues pruned to eliminate duplicates Z: 6 3.782 1.303 0.749 0.470 1.000 0.600 N 0.765 Z: 16 25.923 2.035 0.857 0.851 0.933 0.733 CA 1.405 16 residues pruned to eliminate duplicates Z: 11 5.127 1.691 0.406 0.318 0.800 0.400 CB 1.043 11 residues pruned to eliminate duplicates Z: 11 13.274 2.009 0.402 0.502 1.000 0.700 CA 1.487 11 residues pruned to eliminate duplicates Z: 6 2.770 1.488 -0.022 0.521 0.800 0.400 O 1.041 6 residues pruned to eliminate duplicates Z: 7 8.359 1.571 1.033 0.762 0.667 0.667 O 1.270 Z: 13 12.164 2.066 0.137 0.396 1.000 0.667 CB 1.669 13 residues pruned to eliminate duplicates Z: 8 4.014 1.696 0.428 0.339 0.857 0.571 CA 0.870 9 residues pruned to eliminate duplicates Z: 6 3.966 1.591 0.155 0.828 1.000 0.800 CB 0.727 5 residues pruned to eliminate duplicates Z: 12 5.496 1.768 0.638 0.405 0.727 0.636 CB 0.869 11 residues pruned to eliminate duplicates Z: 11 14.823 1.960 0.484 0.576 1.000 0.800 CB 1.497 11 residues pruned to eliminate duplicates Z: 8 3.737 1.982 -0.040 0.129 0.857 0.143 N 1.377 5 residues pruned to eliminate duplicates Z: 10 7.118 1.625 0.502 0.456 0.889 0.444 CB 1.145 8 residues pruned to eliminate duplicates Z: 7 5.479 1.441 -0.081 0.833 1.000 1.000 CB 1.268 Z: 7 5.350 1.855 -0.019 0.303 1.000 1.000 CB 1.496 7 residues pruned to eliminate duplicates Z: 14 17.720 1.733 0.513 0.860 1.000 0.692 CA 1.378 12 residues pruned to eliminate duplicates Z: 10 5.524 1.672 0.244 0.519 0.889 0.444 CA 0.978 10 residues pruned to eliminate duplicates Z: 10 26.297 2.315 0.497 0.889 1.000 1.000 CA 1.821 10 residues pruned to eliminate duplicates Z: 8 5.654 1.857 0.357 0.797 0.714 0.714 CB 0.915 8 residues pruned to eliminate duplicates Z: 6 3.849 1.398 0.946 0.497 0.800 0.400 CB 0.794 Z: 8 6.317 1.801 0.244 0.439 1.000 0.571 CB 1.135 Z: 7 2.965 1.906 0.233 0.526 0.833 0.500 CB 0.602 6 residues pruned to eliminate duplicates Z: 6 2.447 1.341 0.285 0.340 0.800 0.600 CB 0.945 Z: 6 4.407 1.893 -0.203 0.799 1.000 1.000 CB 1.005 4 residues pruned to eliminate duplicates Z: 8 3.619 1.582 0.319 0.505 0.857 0.143 CB 0.761 Z: 6 2.232 1.143 0.548 0.285 0.800 0.800 N 0.898 Z: 17 20.795 1.920 0.583 0.712 0.938 0.688 CB 1.505 11 residues pruned to eliminate duplicates Z: 7 6.874 1.752 0.842 0.473 0.833 0.500 CA 1.073 7 residues pruned to eliminate duplicates Z: 6 2.784 1.025 0.424 0.520 1.000 0.800 C 0.836 Z: 8 3.764 1.417 0.209 0.440 0.857 0.429 N 1.031 4 residues pruned to eliminate duplicates Z: 7 7.763 1.694 0.610 0.621 0.833 0.667 CA 1.244 Z: 10 19.557 2.026 0.649 0.874 1.000 1.000 CA 1.421 10 residues pruned to eliminate duplicates Z: 11 10.857 1.810 0.286 0.861 0.900 0.800 CB 1.203 11 residues pruned to eliminate duplicates Z: 9 4.596 1.263 0.117 0.511 1.000 0.500 C 1.139 Z: 8 3.440 1.706 0.381 0.415 0.571 0.429 CB 1.056 Z: 26 21.999 2.102 0.327 0.544 0.880 0.680 CA 1.716 26 residues pruned to eliminate duplicates Z: 8 5.856 1.829 0.230 0.744 0.857 0.714 CB 0.923 8 residues pruned to eliminate duplicates Z: 11 16.876 1.813 1.132 0.596 1.000 0.500 CA 1.260 11 residues pruned to eliminate duplicates Z: 8 20.831 2.176 0.775 0.851 1.000 0.714 CA 1.509 8 residues pruned to eliminate duplicates Z: 11 9.394 1.825 0.441 0.580 0.800 0.500 N 1.307 11 residues pruned to eliminate duplicates Z: 8 5.418 1.867 -0.016 0.608 1.000 0.714 CB 1.005 9 1.706 1.411 0.492 0.321 0.500 0.250 C 0.698 ? Z: 14 8.823 1.889 0.113 0.484 0.846 0.692 CA 1.398 14 residues pruned to eliminate duplicates Z: 7 3.018 1.727 0.631 0.176 0.500 0.167 N 1.295 7 residues pruned to eliminate duplicates Z: 7 5.955 2.001 -0.181 0.775 1.000 0.833 CB 1.163 7 residues pruned to eliminate duplicates Z: 11 13.278 1.954 0.579 0.619 0.900 0.700 CA 1.352 11 residues pruned to eliminate duplicates Z: 6 2.878 1.371 0.470 0.429 0.800 0.600 O 0.859 Z: 13 12.911 1.855 0.521 0.576 0.917 0.750 CB 1.340 13 residues pruned to eliminate duplicates Z: 10 10.937 1.757 0.438 0.598 0.889 0.667 O 1.478 10 residues pruned to eliminate duplicates Z: 6 2.651 1.416 0.401 0.440 0.800 0.600 CB 0.794 Z: 10 20.287 1.889 1.147 0.769 1.000 0.889 CA 1.314 10 residues pruned to eliminate duplicates Z: 47 23.718 2.023 0.391 0.466 0.870 0.609 CB 1.479 50 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 4.563 1.872 -0.128 0.731 1.000 0.500 CB 0.803 9 residues pruned to eliminate duplicates Z: 9 4.830 1.670 0.146 0.624 1.000 0.500 CB 0.794 9 residues pruned to eliminate duplicates Z: 9 7.751 1.829 0.231 0.829 1.000 0.875 CB 0.916 8 residues pruned to eliminate duplicates Z: 8 7.059 1.812 0.265 0.721 0.857 0.571 CB 1.113 8 residues pruned to eliminate duplicates Z: 8 7.401 1.746 0.404 0.683 1.000 0.286 CB 0.965 8 residues pruned to eliminate duplicates Z: 9 6.705 1.766 0.213 0.635 1.000 0.750 CB 0.975 10 residues pruned to eliminate duplicates Z: 9 6.372 1.706 0.262 0.698 1.000 0.250 CB 0.873 9 residues pruned to eliminate duplicates 6 1.782 1.618 -0.024 0.178 0.800 0.200 CB 0.930 ? 6 1.146 1.715 0.090 0.100 0.800 0.200 CB 0.571 ? Z: 12 6.391 1.938 0.108 0.441 0.727 0.455 CB 1.311 12 residues pruned to eliminate duplicates Z: 9 9.858 2.108 0.211 0.487 0.875 0.625 CB 1.581 9 residues pruned to eliminate duplicates Z: 6 4.314 1.691 0.065 0.358 1.000 0.600 CA 1.249 5 residues pruned to eliminate duplicates Z: 6 7.574 1.850 1.318 0.326 0.800 0.800 CB 1.195 6 residues pruned to eliminate duplicates Z: 11 17.153 1.923 0.969 0.704 0.900 0.800 CB 1.322 10 residues pruned to eliminate duplicates Z: 6 4.147 1.526 1.011 0.433 0.600 0.600 N 1.080 6 residues pruned to eliminate duplicates Z: 11 8.480 1.943 0.456 0.316 0.900 0.400 N 1.291 11 residues pruned to eliminate duplicates Z: 11 10.922 1.975 0.508 0.436 0.900 0.500 N 1.376 11 residues pruned to eliminate duplicates Z: 6 2.140 1.500 0.082 0.307 1.000 0.400 CB 0.730 Z: 6 5.525 1.716 0.136 0.452 1.000 0.800 CA 1.331 12 residues pruned to eliminate duplicates Z: 17 42.839 2.412 0.925 0.889 1.000 0.562 CB 1.660 23 residues pruned to eliminate duplicates Z: 17 44.857 2.427 1.023 0.919 1.000 0.625 CB 1.610 17 residues pruned to eliminate duplicates Z: 18 32.510 2.322 0.596 0.841 1.000 0.882 CB 1.587 18 residues pruned to eliminate duplicates Z: 18 39.932 2.321 0.885 0.830 1.000 0.647 CB 1.665 18 residues pruned to eliminate duplicates Z: 19 32.365 2.293 0.797 0.766 0.889 0.444 CB 1.645 19 residues pruned to eliminate duplicates Z: 20 32.080 2.202 0.946 0.775 0.947 0.474 CB 1.423 20 residues pruned to eliminate duplicates Z: 18 41.750 2.317 0.957 0.849 1.000 0.471 CB 1.655 18 residues pruned to eliminate duplicates Z: 17 42.806 2.404 0.950 0.917 1.000 0.625 CB 1.611 17 residues pruned to eliminate duplicates Z: 17 44.099 2.416 0.991 0.915 1.000 0.625 CB 1.619 17 residues pruned to eliminate duplicates Z: 17 39.138 2.379 0.898 0.928 1.000 0.500 CB 1.517 17 residues pruned to eliminate duplicates Z: 19 37.152 2.274 1.008 0.839 0.944 0.611 CB 1.516 19 residues pruned to eliminate duplicates Z: 20 33.719 2.171 0.912 0.780 0.947 0.632 CB 1.537 20 residues pruned to eliminate duplicates Z: 17 35.333 2.396 0.906 0.896 0.875 0.562 CB 1.584 17 residues pruned to eliminate duplicates Z: 20 30.699 2.244 0.925 0.760 0.895 0.526 CB 1.446 20 residues pruned to eliminate duplicates Z: 18 37.626 2.333 0.970 0.844 0.941 0.647 CB 1.569 18 residues pruned to eliminate duplicates Z: 13 15.588 2.095 0.618 0.536 0.833 0.833 CA 1.537 22 residues pruned to eliminate duplicates Z: 8 4.525 1.471 0.448 0.222 1.000 0.571 CA 1.113 8 residues pruned to eliminate duplicates Z: 13 15.390 2.085 0.443 0.550 1.000 0.500 CA 1.406 13 residues pruned to eliminate duplicates Z: 15 15.770 1.969 0.474 0.549 1.000 0.571 CA 1.385 15 residues pruned to eliminate duplicates Z: 15 14.032 1.966 0.391 0.529 0.929 0.500 CA 1.435 15 residues pruned to eliminate duplicates Z: 17 12.940 1.901 0.494 0.501 0.875 0.562 CB 1.300 17 residues pruned to eliminate duplicates Z: 14 11.843 2.083 0.434 0.482 0.769 0.615 CA 1.455 14 residues pruned to eliminate duplicates Z: 14 15.498 2.087 0.614 0.500 0.846 0.538 CA 1.509 14 residues pruned to eliminate duplicates Z: 10 16.762 1.868 0.866 0.775 1.000 0.556 CA 1.257 11 residues pruned to eliminate duplicates Z: 9 15.863 2.004 0.713 0.754 1.000 0.875 CA 1.303 9 residues pruned to eliminate duplicates Z: 9 8.934 1.746 0.630 0.520 0.875 0.375 N 1.243 9 residues pruned to eliminate duplicates Z: 17 21.956 2.241 0.375 0.646 0.938 0.688 CA 1.658 18 residues pruned to eliminate duplicates Z: 12 21.659 2.253 0.401 0.879 1.000 0.727 CA 1.500 12 residues pruned to eliminate duplicates Z: 15 28.881 2.327 0.609 0.748 0.929 0.500 CA 1.778 15 residues pruned to eliminate duplicates Z: 16 31.823 2.348 0.681 0.692 1.000 0.467 CA 1.746 16 residues pruned to eliminate duplicates Z: 9 27.659 2.378 0.862 0.838 1.000 0.625 CA 1.651 9 residues pruned to eliminate duplicates Z: 9 28.794 2.398 0.943 0.869 0.875 0.625 CA 1.824 9 residues pruned to eliminate duplicates Z: 10 23.666 2.262 0.959 0.798 0.889 0.444 CA 1.543 10 residues pruned to eliminate duplicates Z: 10 21.081 2.329 0.876 0.738 0.778 0.556 CB 1.670 10 residues pruned to eliminate duplicates Z: 9 28.420 2.501 0.956 0.775 0.875 0.500 CA 1.840 9 residues pruned to eliminate duplicates Z: 11 18.853 2.239 0.705 0.689 0.800 0.700 CA 1.642 11 residues pruned to eliminate duplicates Z: 11 19.340 2.091 0.670 0.768 0.900 0.700 CB 1.534 11 residues pruned to eliminate duplicates Z: 11 19.818 2.090 0.629 0.787 0.900 0.600 CA 1.588 11 residues pruned to eliminate duplicates Z: 10 23.851 2.189 0.665 0.833 1.000 0.667 CA 1.637 10 residues pruned to eliminate duplicates Z: 11 18.299 2.077 0.667 0.712 0.900 0.500 CA 1.532 11 residues pruned to eliminate duplicates Z: 11 17.932 2.073 0.930 0.732 0.800 0.600 CA 1.438 11 residues pruned to eliminate duplicates Z: 12 12.835 2.008 0.939 0.675 0.818 0.455 CB 1.034 12 residues pruned to eliminate duplicates Z: 13 13.359 1.962 1.002 0.667 0.833 0.333 CB 1.009 13 residues pruned to eliminate duplicates Z: 12 16.780 1.947 0.720 0.742 0.909 0.455 CB 1.338 12 residues pruned to eliminate duplicates Z: 11 27.104 1.972 1.044 0.917 1.000 0.600 CA 1.501 11 residues pruned to eliminate duplicates Z: 25 20.551 2.104 0.250 0.500 0.917 0.708 CB 1.740 25 residues pruned to eliminate duplicates Z: 43 27.807 1.949 0.444 0.589 0.929 0.690 CB 1.507 38 residues pruned to eliminate duplicates Z: 7 7.173 1.591 0.565 0.495 1.000 0.333 CB 1.182 7 residues pruned to eliminate duplicates Z: 29 25.203 2.056 0.440 0.566 0.929 0.786 CB 1.625 29 residues pruned to eliminate duplicates Z: 22 31.060 2.152 0.672 0.692 0.952 0.762 CB 1.659 26 residues pruned to eliminate duplicates Z: 13 23.771 2.179 0.543 0.693 1.000 0.667 CA 1.711 13 residues pruned to eliminate duplicates Z: 25 27.258 2.160 0.431 0.581 0.917 0.792 CB 1.816 25 residues pruned to eliminate duplicates Z: 26 26.874 2.087 0.496 0.624 0.880 0.760 CB 1.741 26 residues pruned to eliminate duplicates Z: 25 27.049 2.130 0.493 0.641 0.917 0.708 CB 1.660 25 residues pruned to eliminate duplicates Z: 23 29.882 2.062 0.722 0.652 0.955 0.773 CB 1.633 23 residues pruned to eliminate duplicates Z: 28 25.275 2.061 0.440 0.576 0.926 0.630 CB 1.644 24 residues pruned to eliminate duplicates Z: 12 22.447 2.069 0.724 0.826 0.909 0.727 N 1.574 12 residues pruned to eliminate duplicates Z: 26 26.309 2.087 0.554 0.612 0.880 0.720 CB 1.658 26 residues pruned to eliminate duplicates Z: 26 24.747 2.126 0.469 0.572 0.840 0.680 CB 1.759 26 residues pruned to eliminate duplicates Z: 32 24.236 1.897 0.625 0.587 0.871 0.710 CB 1.492 27 residues pruned to eliminate duplicates Z: 12 26.131 2.175 0.705 0.902 1.000 0.818 CA 1.516 12 residues pruned to eliminate duplicates Z: 18 7.895 1.610 0.488 0.350 0.824 0.353 CB 1.141 12 residues pruned to eliminate duplicates Z: 7 4.411 1.310 0.504 0.377 1.000 0.667 CA 1.042 7 residues pruned to eliminate duplicates Z: 9 5.917 1.813 0.101 0.456 0.875 0.625 CB 1.253 9 residues pruned to eliminate duplicates Z: 9 8.081 1.868 0.230 0.601 1.000 0.750 CB 1.130 9 residues pruned to eliminate duplicates Z: 7 6.592 1.939 0.922 0.697 1.000 0.667 CB 0.603 7 residues pruned to eliminate duplicates Z: 6 7.763 1.920 0.597 0.860 1.000 0.600 CB 0.832 6 residues pruned to eliminate duplicates Z: 8 4.298 1.805 0.358 0.568 0.857 0.571 CB 0.724 8 residues pruned to eliminate duplicates Z: 10 7.758 1.770 0.342 0.670 0.667 0.444 N 1.395 10 residues pruned to eliminate duplicates Z: 11 7.858 1.764 0.433 0.551 0.900 0.300 CB 1.040 11 residues pruned to eliminate duplicates Z: 11 11.308 1.752 0.733 0.641 0.700 0.400 CB 1.474 12 residues pruned to eliminate duplicates Z: 11 14.786 1.747 0.710 0.809 1.000 0.500 CB 1.195 11 residues pruned to eliminate duplicates Z: 11 14.327 1.873 0.609 0.821 0.900 0.600 CB 1.265 11 residues pruned to eliminate duplicates Z: 11 12.773 1.781 0.664 0.649 0.900 0.400 CB 1.318 11 residues pruned to eliminate duplicates Z: 13 8.169 1.561 0.531 0.680 0.833 0.500 CB 1.003 13 residues pruned to eliminate duplicates Z: 26 14.836 1.977 0.417 0.346 0.880 0.520 CB 1.422 26 residues pruned to eliminate duplicates Z: 13 14.124 2.110 0.317 0.439 0.917 0.500 CB 1.705 13 residues pruned to eliminate duplicates Z: 14 12.300 1.933 0.339 0.399 0.923 0.538 CB 1.587 14 residues pruned to eliminate duplicates Z: 13 15.564 2.092 0.339 0.529 0.917 0.833 CB 1.701 14 residues pruned to eliminate duplicates Z: 7 5.520 1.550 0.470 0.420 1.000 0.500 CA 1.076 7 residues pruned to eliminate duplicates Z: 15 11.709 1.948 0.349 0.413 0.857 0.643 CA 1.522 15 residues pruned to eliminate duplicates Z: 16 9.817 1.920 0.206 0.327 0.867 0.533 CA 1.527 16 residues pruned to eliminate duplicates Z: 14 12.572 2.001 0.203 0.449 0.923 0.538 CB 1.654 14 residues pruned to eliminate duplicates Z: 14 11.659 1.956 0.282 0.445 0.846 0.692 CA 1.613 14 residues pruned to eliminate duplicates Z: 24 16.148 2.062 0.304 0.437 0.870 0.522 CB 1.538 24 residues pruned to eliminate duplicates Z: 33 15.004 2.028 0.243 0.358 0.875 0.594 CB 1.400 33 residues pruned to eliminate duplicates Z: 12 8.730 1.931 0.280 0.481 0.727 0.545 N 1.493 12 residues pruned to eliminate duplicates Z: 27 17.217 2.098 0.332 0.356 0.885 0.615 CB 1.597 27 residues pruned to eliminate duplicates Z: 42 20.432 1.985 0.416 0.400 0.829 0.488 CB 1.522 42 residues pruned to eliminate duplicates Z: 18 21.637 2.210 0.460 0.639 0.882 0.765 CB 1.618 18 residues pruned to eliminate duplicates Z: 19 22.728 2.181 0.458 0.619 0.833 0.611 CB 1.807 19 residues pruned to eliminate duplicates Z: 19 19.342 2.152 0.334 0.549 0.889 0.667 CB 1.703 19 residues pruned to eliminate duplicates Z: 13 10.417 1.884 0.200 0.435 0.917 0.583 O 1.552 13 residues pruned to eliminate duplicates Z: 13 10.510 1.941 0.468 0.401 0.917 0.500 CB 1.289 13 residues pruned to eliminate duplicates Z: 16 7.162 1.873 0.205 0.304 0.733 0.400 CB 1.391 16 residues pruned to eliminate duplicates Z: 47 26.019 2.029 0.443 0.529 0.826 0.630 CB 1.541 47 residues pruned to eliminate duplicates Z: 9 21.534 2.268 0.674 0.837 0.875 0.750 CB 1.714 9 residues pruned to eliminate duplicates Z: 20 19.235 2.018 0.566 0.500 0.842 0.526 CB 1.658 20 residues pruned to eliminate duplicates Z: 18 24.106 2.164 0.689 0.637 0.882 0.706 CB 1.594 18 residues pruned to eliminate duplicates Z: 33 21.687 2.058 0.394 0.506 0.938 0.656 CB 1.417 33 residues pruned to eliminate duplicates Z: 20 16.019 2.067 0.537 0.591 0.789 0.684 CB 1.342 20 residues pruned to eliminate duplicates Z: 10 19.977 2.091 0.818 0.678 0.889 0.667 CA 1.673 10 residues pruned to eliminate duplicates Z: 20 19.449 2.093 0.446 0.567 0.895 0.684 CB 1.544 20 residues pruned to eliminate duplicates Z: 32 20.139 2.105 0.362 0.468 0.839 0.548 CB 1.554 33 residues pruned to eliminate duplicates Z: 9 22.753 2.240 0.973 0.784 0.875 0.750 CB 1.620 9 residues pruned to eliminate duplicates Z: 35 15.717 2.004 0.284 0.465 0.824 0.500 CB 1.318 35 residues pruned to eliminate duplicates Z: 11 3.868 1.673 0.340 0.216 0.700 0.300 CB 1.089 11 residues pruned to eliminate duplicates Z: 6 3.593 1.724 0.079 0.278 0.800 0.400 CB 1.388 6 residues pruned to eliminate duplicates Z: 42 17.270 1.995 0.443 0.364 0.780 0.439 CB 1.389 42 residues pruned to eliminate duplicates Z: 18 10.573 1.890 0.445 0.424 0.824 0.412 CB 1.234 18 residues pruned to eliminate duplicates Z: 17 8.893 1.880 0.360 0.429 0.750 0.500 CB 1.247 17 residues pruned to eliminate duplicates Z: 12 15.409 2.047 0.537 0.744 0.909 0.727 CA 1.307 12 residues pruned to eliminate duplicates Z: 13 12.997 1.903 0.547 0.696 0.917 0.583 CB 1.163 13 residues pruned to eliminate duplicates Z: 11 15.108 2.054 0.678 0.693 0.900 0.500 CA 1.291 11 residues pruned to eliminate duplicates Z: 14 14.384 1.844 0.573 0.730 0.923 0.769 CA 1.211 14 residues pruned to eliminate duplicates Z: 12 16.902 2.029 0.701 0.751 0.909 0.364 CB 1.298 12 residues pruned to eliminate duplicates Z: 12 17.697 2.050 0.732 0.748 0.909 0.545 CB 1.325 12 residues pruned to eliminate duplicates Z: 12 17.758 2.049 0.812 0.757 0.909 0.727 CA 1.263 12 residues pruned to eliminate duplicates Z: 12 17.960 2.033 0.753 0.750 0.909 0.545 CB 1.337 12 residues pruned to eliminate duplicates Z: 13 13.774 1.935 0.676 0.692 0.833 0.667 CB 1.234 13 residues pruned to eliminate duplicates Z: 19 22.601 2.032 0.703 0.642 0.889 0.611 CA 1.517 19 residues pruned to eliminate duplicates Z: 20 24.409 1.958 0.902 0.698 0.842 0.684 CA 1.490 20 residues pruned to eliminate duplicates Z: 18 25.055 2.155 0.656 0.727 0.882 0.588 CB 1.573 18 residues pruned to eliminate duplicates Z: 19 15.562 2.054 0.268 0.537 0.944 0.722 CA 1.438 19 residues pruned to eliminate duplicates Z: 20 22.089 2.086 0.592 0.616 0.895 0.579 CB 1.527 20 residues pruned to eliminate duplicates Z: 17 29.460 2.301 0.616 0.721 1.000 0.562 CA 1.622 17 residues pruned to eliminate duplicates Z: 18 34.287 2.233 0.893 0.687 1.000 0.647 CA 1.657 18 residues pruned to eliminate duplicates Z: 15 31.015 2.253 0.817 0.869 0.929 0.786 CA 1.594 15 residues pruned to eliminate duplicates Z: 18 33.817 2.268 0.790 0.737 1.000 0.765 CA 1.634 18 residues pruned to eliminate duplicates Z: 15 34.695 2.248 0.991 0.844 0.929 0.643 CA 1.660 15 residues pruned to eliminate duplicates Z: 16 32.269 2.140 0.983 0.867 0.933 0.467 CB 1.538 16 residues pruned to eliminate duplicates Z: 17 33.524 2.277 0.802 0.765 1.000 0.625 CA 1.614 17 residues pruned to eliminate duplicates Z: 20 29.658 2.146 0.743 0.701 0.947 0.421 CA 1.598 20 residues pruned to eliminate duplicates Z: 18 33.325 2.245 0.774 0.727 1.000 0.765 CA 1.654 18 residues pruned to eliminate duplicates Z: 19 26.760 2.204 0.609 0.680 1.000 0.833 CA 1.507 19 residues pruned to eliminate duplicates Z: 15 29.957 2.189 0.925 0.868 0.929 0.500 CB 1.496 15 residues pruned to eliminate duplicates Z: 17 20.490 2.028 0.552 0.657 0.938 0.750 CA 1.500 11 residues pruned to eliminate duplicates Z: 12 17.379 1.966 0.451 0.813 1.000 0.545 CA 1.399 14 residues pruned to eliminate duplicates Z: 12 18.182 1.977 0.586 0.851 1.000 0.818 CA 1.295 11 residues pruned to eliminate duplicates Z: 11 14.865 2.025 0.527 0.747 0.900 0.700 CB 1.355 11 residues pruned to eliminate duplicates Z: 14 15.699 2.164 0.455 0.727 0.692 0.615 CB 1.627 14 residues pruned to eliminate duplicates Z: 17 15.072 2.014 0.559 0.526 0.812 0.625 CA 1.439 17 residues pruned to eliminate duplicates Z: 18 18.624 2.021 0.540 0.599 0.882 0.706 CB 1.497 17 residues pruned to eliminate duplicates Z: 11 18.385 2.097 0.579 0.790 1.000 0.800 CA 1.361 11 residues pruned to eliminate duplicates Z: 15 16.685 2.113 0.602 0.676 0.714 0.429 CA 1.569 15 residues pruned to eliminate duplicates Z: 20 17.436 1.937 0.572 0.574 0.842 0.632 CA 1.453 22 residues pruned to eliminate duplicates Z: 14 14.449 2.080 0.581 0.603 0.846 0.769 CA 1.306 14 residues pruned to eliminate duplicates Z: 23 14.287 1.918 0.446 0.482 0.773 0.409 CA 1.448 23 residues pruned to eliminate duplicates Z: 9 5.609 1.901 0.083 0.413 0.875 0.500 CB 1.206 7 residues pruned to eliminate duplicates 230 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 8 D: 11 E: 11 F: 17 G: 14 H: 16 I: 46 J: 11 K: 45 L: 19 M: 19 CC for partial structure against native data = 21.71 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.504, Connect. = 0.667 for dens.mod. cycle 1 = 0.300, Contrast = 0.571, Connect. = 0.695 for dens.mod. cycle 2 = 0.300, Contrast = 0.620, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.608, Connect. = 0.731 for dens.mod. cycle 4 = 0.300, Contrast = 0.601, Connect. = 0.734 for dens.mod. cycle 5 = 0.300, Contrast = 0.596, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.593, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.590, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.588, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.585, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2520 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 495 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 36.350 2.340 0.979 0.883 0.938 0.562 CB 1.513 B: 17 40.823 2.340 0.806 0.932 1.000 0.938 CB 1.686 17 residues pruned to eliminate duplicates C: 18 33.195 2.244 0.769 0.840 0.941 0.647 CB 1.609 18 residues pruned to eliminate duplicates D: 16 42.114 2.406 0.840 0.918 1.000 0.667 CB 1.733 17 residues pruned to eliminate duplicates E: 17 11.207 1.795 0.549 0.406 0.750 0.438 CB 1.484 F: 15 30.317 2.090 0.809 0.885 1.000 0.714 CA 1.547 G: 10 26.481 2.159 0.772 0.888 1.000 0.889 CB 1.662 H: 18 39.816 2.328 0.814 0.859 1.000 0.824 CB 1.682 18 residues pruned to eliminate duplicates I: 11 17.004 2.056 0.195 0.867 1.000 0.900 CA 1.602 11 residues pruned to eliminate duplicates J: 11 19.673 2.353 0.309 0.880 0.900 0.900 CA 1.627 K: 11 13.675 1.936 0.501 0.623 0.900 0.700 CB 1.472 L: 16 29.333 2.092 0.819 0.824 0.933 0.667 CB 1.610 15 residues pruned to eliminate duplicates M: 11 19.602 2.225 0.160 0.882 1.000 0.700 N 1.738 N: 32 25.597 2.059 0.456 0.552 0.903 0.645 CB 1.614 13 residues pruned to eliminate duplicates O: 6 3.850 1.891 0.475 0.396 0.600 0.400 N 1.147 P: 19 31.345 2.180 0.777 0.870 0.944 0.833 CB 1.474 18 residues pruned to eliminate duplicates Q: 12 20.146 1.940 0.554 0.884 1.000 0.818 CB 1.456 R: 10 21.894 2.137 0.485 0.883 1.000 0.778 CA 1.663 11 residues pruned to eliminate duplicates S: 8 7.323 1.868 0.771 0.330 0.857 0.571 CB 1.176 T: 8 21.647 2.174 0.604 0.879 1.000 0.857 CA 1.701 8 residues pruned to eliminate duplicates U: 29 26.483 2.055 0.490 0.578 0.929 0.714 CB 1.634 29 residues pruned to eliminate duplicates V: 10 5.722 1.923 0.243 0.437 0.556 0.556 CA 1.533 10 residues pruned to eliminate duplicates W: 10 22.840 2.312 0.672 0.879 1.000 0.556 CB 1.428 11 residues pruned to eliminate duplicates X: 9 25.400 2.333 0.635 0.837 1.000 0.750 CB 1.761 9 residues pruned to eliminate duplicates Y: 12 21.391 2.100 0.449 0.866 1.000 0.727 CA 1.552 12 residues pruned to eliminate duplicates Z: 12 20.681 2.073 0.565 0.785 1.000 0.545 CB 1.495 Z: 15 35.278 2.173 0.865 0.873 1.000 0.857 CA 1.694 16 residues pruned to eliminate duplicates Z: 13 9.519 1.830 0.292 0.452 0.833 0.667 C 1.466 6 residues pruned to eliminate duplicates Z: 8 14.159 2.103 0.422 0.853 1.000 0.857 CA 1.322 Z: 17 46.328 2.333 1.140 0.918 1.000 0.500 CB 1.637 17 residues pruned to eliminate duplicates Z: 17 37.572 2.363 0.856 0.903 0.938 0.750 CB 1.628 17 residues pruned to eliminate duplicates Z: 10 13.810 2.179 0.766 0.792 0.778 0.667 CB 1.190 10 residues pruned to eliminate duplicates Z: 9 27.724 2.325 1.027 0.880 0.875 0.625 CA 1.722 9 residues pruned to eliminate duplicates Z: 17 34.383 2.360 0.664 0.898 0.938 0.625 CB 1.669 17 residues pruned to eliminate duplicates Z: 13 15.245 1.939 0.344 0.807 1.000 0.750 CB 1.292 13 residues pruned to eliminate duplicates Z: 10 14.263 1.954 0.323 0.786 1.000 0.667 CA 1.430 10 residues pruned to eliminate duplicates Z: 9 18.588 2.026 0.544 0.879 1.000 0.750 CA 1.524 8 residues pruned to eliminate duplicates Z: 10 5.936 1.885 0.074 0.401 0.889 0.667 CA 1.219 Z: 11 15.407 2.101 0.195 0.811 0.900 0.800 N 1.645 11 residues pruned to eliminate duplicates Z: 8 11.932 2.100 0.663 0.588 0.857 0.714 CA 1.385 8 residues pruned to eliminate duplicates Z: 18 30.973 2.263 0.776 0.771 0.941 0.588 CB 1.563 18 residues pruned to eliminate duplicates Z: 10 12.018 2.103 0.223 0.511 0.889 0.444 CB 1.733 13 residues pruned to eliminate duplicates Z: 10 16.616 2.074 0.404 0.905 1.000 0.556 CB 1.354 10 residues pruned to eliminate duplicates Z: 18 30.778 2.300 0.821 0.762 0.882 0.765 CB 1.601 18 residues pruned to eliminate duplicates Z: 10 18.600 2.086 0.558 0.800 0.889 0.667 CA 1.652 10 residues pruned to eliminate duplicates Z: 17 32.085 2.297 0.562 0.884 1.000 0.750 CB 1.615 17 residues pruned to eliminate duplicates Z: 12 16.692 2.015 0.429 0.801 1.000 0.818 CB 1.344 12 residues pruned to eliminate duplicates Z: 11 24.445 2.188 0.626 0.840 1.000 0.900 CA 1.622 12 residues pruned to eliminate duplicates Z: 11 17.021 2.099 0.580 0.777 1.000 0.600 CB 1.271 11 residues pruned to eliminate duplicates Z: 18 36.413 2.282 0.906 0.819 0.941 0.706 CB 1.636 18 residues pruned to eliminate duplicates Z: 13 9.332 1.915 0.256 0.429 0.917 0.667 CB 1.316 13 residues pruned to eliminate duplicates Z: 11 17.562 2.094 0.565 0.724 1.000 0.700 CA 1.384 11 residues pruned to eliminate duplicates Z: 12 14.109 2.032 0.200 0.767 0.909 0.727 CA 1.514 12 residues pruned to eliminate duplicates Z: 17 39.573 2.393 0.869 0.908 0.938 0.500 CB 1.676 18 residues pruned to eliminate duplicates Z: 9 18.668 2.042 0.775 0.773 1.000 0.750 CA 1.430 9 residues pruned to eliminate duplicates Z: 15 26.381 2.133 0.702 0.767 0.929 0.714 CA 1.651 15 residues pruned to eliminate duplicates Z: 9 13.872 1.984 0.578 0.818 1.000 0.875 CA 1.189 9 residues pruned to eliminate duplicates Z: 8 15.790 2.132 0.247 0.905 1.000 1.000 CA 1.597 8 residues pruned to eliminate duplicates Z: 11 12.050 2.069 0.467 0.744 0.900 0.700 CA 1.122 11 residues pruned to eliminate duplicates Z: 15 23.809 2.118 0.699 0.795 0.857 0.500 CA 1.594 15 residues pruned to eliminate duplicates Z: 10 18.613 2.043 0.781 0.670 1.000 0.778 CB 1.457 11 residues pruned to eliminate duplicates Z: 32 30.953 2.028 0.545 0.610 0.968 0.645 CB 1.652 29 residues pruned to eliminate duplicates Z: 6 8.162 1.747 0.550 0.877 1.000 0.800 CB 0.979 Z: 31 24.981 2.018 0.481 0.529 0.900 0.467 CA 1.649 31 residues pruned to eliminate duplicates Z: 21 23.711 2.149 0.467 0.674 0.900 0.600 CB 1.592 15 residues pruned to eliminate duplicates Z: 9 3.938 1.790 0.094 0.324 1.000 0.375 CB 0.863 Z: 29 27.222 2.141 0.343 0.609 0.964 0.679 CB 1.673 29 residues pruned to eliminate duplicates Z: 8 19.429 2.286 0.467 0.880 0.857 0.714 CB 1.851 8 residues pruned to eliminate duplicates Z: 15 11.718 1.901 0.436 0.498 0.786 0.571 CB 1.463 11 residues pruned to eliminate duplicates Z: 10 16.810 1.790 0.805 0.671 1.000 0.778 CB 1.482 Z: 9 9.539 1.852 0.263 0.876 0.875 0.750 CB 1.198 Z: 11 16.823 2.099 0.274 0.850 1.000 0.800 CB 1.473 11 residues pruned to eliminate duplicates Z: 14 15.886 2.030 0.599 0.546 0.923 0.692 CB 1.406 16 residues pruned to eliminate duplicates Z: 17 43.601 2.316 1.207 0.848 0.938 0.688 CB 1.687 17 residues pruned to eliminate duplicates Z: 16 17.249 2.012 0.466 0.616 0.933 0.533 CA 1.449 16 residues pruned to eliminate duplicates Z: 8 22.716 2.032 1.012 0.825 1.000 0.714 CA 1.584 10 residues pruned to eliminate duplicates Z: 10 7.479 1.592 0.609 0.577 0.889 0.667 CB 1.016 Z: 9 5.879 1.974 0.001 0.519 1.000 0.500 CB 1.032 9 residues pruned to eliminate duplicates Z: 8 7.249 1.838 0.320 0.842 0.857 0.857 CB 0.981 8 residues pruned to eliminate duplicates Z: 12 14.959 2.011 0.471 0.778 0.909 0.727 CA 1.312 12 residues pruned to eliminate duplicates Z: 11 13.439 1.862 0.144 0.850 1.000 0.900 CB 1.478 Z: 17 8.478 1.641 0.571 0.377 0.812 0.500 N 1.154 17 residues pruned to eliminate duplicates Z: 11 13.138 1.896 0.615 0.854 0.900 0.700 CB 1.114 10 residues pruned to eliminate duplicates Z: 35 25.722 2.050 0.500 0.554 0.912 0.735 CB 1.492 35 residues pruned to eliminate duplicates Z: 8 19.249 2.072 0.785 0.850 1.000 0.714 CA 1.456 8 residues pruned to eliminate duplicates Z: 9 3.654 1.917 -0.009 0.501 0.750 0.750 CB 0.905 9 residues pruned to eliminate duplicates Z: 8 11.123 2.145 0.144 0.644 1.000 1.000 CA 1.498 8 residues pruned to eliminate duplicates Z: 15 27.084 2.044 0.787 0.873 1.000 0.714 CA 1.443 15 residues pruned to eliminate duplicates Z: 7 12.890 2.283 0.199 0.850 0.833 0.667 CA 1.709 7 residues pruned to eliminate duplicates Z: 8 12.801 2.043 0.395 0.780 0.857 0.857 N 1.547 8 residues pruned to eliminate duplicates Z: 15 23.855 2.104 0.862 0.804 0.929 0.643 CA 1.344 15 residues pruned to eliminate duplicates Z: 12 21.152 2.008 0.728 0.841 1.000 0.545 CB 1.372 13 residues pruned to eliminate duplicates Z: 22 23.446 2.220 0.304 0.672 0.857 0.619 CB 1.759 22 residues pruned to eliminate duplicates Z: 7 7.666 1.777 0.275 0.851 0.833 0.667 CB 1.227 7 residues pruned to eliminate duplicates Z: 8 13.887 1.993 0.358 0.887 1.000 0.857 CB 1.398 8 residues pruned to eliminate duplicates Z: 8 3.766 1.777 0.281 0.456 0.857 0.714 CB 0.763 Z: 9 6.188 1.874 0.574 0.273 0.750 0.625 CB 1.280 Z: 13 10.056 1.820 0.447 0.512 0.750 0.500 CA 1.453 13 residues pruned to eliminate duplicates Z: 13 18.620 2.105 0.437 0.858 0.917 0.833 CA 1.428 12 residues pruned to eliminate duplicates Z: 7 7.079 1.718 0.442 0.662 0.833 0.667 N 1.205 10 residues pruned to eliminate duplicates Z: 9 21.613 2.303 0.579 0.858 1.000 0.750 CA 1.547 10 residues pruned to eliminate duplicates Z: 11 12.226 2.018 0.326 0.820 0.800 0.400 CB 1.368 11 residues pruned to eliminate duplicates Z: 11 20.528 2.114 0.446 0.803 1.000 0.900 CA 1.629 11 residues pruned to eliminate duplicates Z: 14 26.760 2.163 0.759 0.836 0.846 0.692 CA 1.726 14 residues pruned to eliminate duplicates Z: 10 20.089 2.231 0.304 0.895 1.000 0.667 CB 1.650 10 residues pruned to eliminate duplicates Z: 9 14.758 2.066 0.802 0.852 1.000 0.375 CA 1.036 6 1.714 1.634 -0.325 0.488 0.800 0.400 CB 0.880 ? Z: 11 17.740 2.209 0.142 0.864 1.000 0.900 N 1.630 11 residues pruned to eliminate duplicates Z: 10 10.655 1.867 0.205 0.857 0.889 0.889 CB 1.309 10 residues pruned to eliminate duplicates Z: 9 24.109 2.282 0.601 0.895 1.000 1.000 CA 1.673 10 residues pruned to eliminate duplicates Z: 8 11.038 1.957 0.415 0.871 0.857 0.857 CA 1.282 8 residues pruned to eliminate duplicates Z: 10 11.903 1.902 0.748 0.648 0.889 0.333 CA 1.170 10 residues pruned to eliminate duplicates Z: 10 18.273 2.111 0.283 0.889 1.000 0.889 CB 1.619 10 residues pruned to eliminate duplicates Z: 11 23.526 2.284 0.480 0.917 1.000 1.000 CA 1.554 9 residues pruned to eliminate duplicates Z: 10 9.013 1.769 0.492 0.573 0.889 0.556 CB 1.192 Z: 9 15.601 1.964 0.716 0.782 1.000 0.625 CA 1.277 9 residues pruned to eliminate duplicates Z: 15 31.854 2.340 0.658 0.860 0.929 0.714 CA 1.736 15 residues pruned to eliminate duplicates Z: 9 5.006 1.691 0.561 0.405 1.000 0.500 N 0.741 Z: 12 8.526 1.774 0.337 0.459 0.909 0.636 CB 1.244 10 residues pruned to eliminate duplicates Z: 9 12.134 2.058 0.399 0.888 1.000 1.000 CA 1.074 9 residues pruned to eliminate duplicates Z: 10 25.170 2.036 0.803 0.897 1.000 0.667 CA 1.636 11 residues pruned to eliminate duplicates Z: 7 2.642 1.593 -0.009 0.479 0.833 0.667 CB 0.838 Z: 8 11.107 1.747 0.607 0.713 1.000 0.571 CA 1.233 8 residues pruned to eliminate duplicates Z: 10 5.001 1.958 0.129 0.352 0.556 0.556 CB 1.593 10 residues pruned to eliminate duplicates Z: 28 22.904 2.125 0.390 0.528 0.852 0.704 CB 1.704 28 residues pruned to eliminate duplicates Z: 14 33.447 2.203 0.981 0.847 0.923 0.462 CB 1.709 15 residues pruned to eliminate duplicates Z: 10 3.751 1.349 0.170 0.455 0.889 0.444 CB 0.933 Z: 9 18.706 2.304 0.600 0.871 0.875 0.625 CA 1.496 9 residues pruned to eliminate duplicates Z: 8 5.951 1.775 0.205 0.677 0.857 0.429 CB 1.042 8 residues pruned to eliminate duplicates Z: 12 12.657 2.154 0.118 0.739 0.909 0.636 CB 1.408 12 residues pruned to eliminate duplicates Z: 8 4.714 1.676 -0.033 0.494 0.857 0.571 CB 1.290 8 residues pruned to eliminate duplicates Z: 9 18.936 2.372 0.625 0.835 0.875 0.750 CA 1.486 9 residues pruned to eliminate duplicates Z: 6 8.978 2.216 0.135 0.409 1.000 0.400 CB 1.756 Z: 14 29.917 2.209 0.887 0.837 0.923 0.846 CA 1.612 14 residues pruned to eliminate duplicates Z: 11 23.296 1.947 0.802 0.923 1.000 0.900 CA 1.476 10 residues pruned to eliminate duplicates Z: 6 6.614 1.705 0.651 0.583 0.800 0.600 CB 1.213 7 residues pruned to eliminate duplicates Z: 48 23.665 1.959 0.433 0.507 0.872 0.617 CB 1.399 52 residues pruned to eliminate duplicates Z: 10 19.051 2.190 0.609 0.828 1.000 0.889 CA 1.358 10 residues pruned to eliminate duplicates Z: 7 10.386 2.196 0.190 0.812 0.833 0.500 CA 1.484 7 residues pruned to eliminate duplicates Z: 7 3.347 1.669 0.006 0.558 1.000 0.500 CB 0.769 Z: 31 23.471 2.030 0.458 0.597 0.867 0.700 CB 1.524 31 residues pruned to eliminate duplicates Z: 8 3.492 1.391 0.479 0.337 0.857 0.571 N 0.894 Z: 6 3.444 1.629 0.553 0.427 0.800 0.600 CB 0.821 Z: 6 6.549 1.729 0.469 0.846 1.000 0.800 CB 0.857 6 residues pruned to eliminate duplicates Z: 11 4.760 1.397 0.924 0.246 0.800 0.600 N 0.939 Z: 6 8.307 1.825 0.632 0.592 1.000 0.600 CB 1.143 6 residues pruned to eliminate duplicates Z: 9 19.892 2.199 0.410 0.909 0.875 0.875 CA 1.840 9 residues pruned to eliminate duplicates Z: 12 14.264 1.982 0.541 0.890 0.818 0.727 CA 1.238 12 residues pruned to eliminate duplicates Z: 10 12.549 1.986 0.908 0.505 0.778 0.778 CA 1.412 Z: 16 32.812 2.091 0.961 0.878 0.933 0.600 CB 1.606 16 residues pruned to eliminate duplicates Z: 9 11.255 2.016 0.303 0.489 0.875 0.500 O 1.750 9 residues pruned to eliminate duplicates Z: 6 4.704 1.683 -0.101 0.817 1.000 0.600 N 1.056 Z: 11 6.362 1.774 0.215 0.810 0.900 0.600 CA 0.792 11 residues pruned to eliminate duplicates Z: 16 14.834 2.058 0.366 0.688 0.867 0.733 CA 1.323 17 residues pruned to eliminate duplicates Z: 9 8.589 1.753 0.517 0.559 1.000 0.750 CB 1.078 Z: 10 15.075 1.948 0.371 0.842 1.000 0.778 CB 1.403 11 residues pruned to eliminate duplicates Z: 8 7.137 2.097 -0.002 0.776 0.857 0.571 CA 1.179 8 residues pruned to eliminate duplicates Z: 9 8.246 1.973 0.345 0.505 0.750 0.500 CB 1.458 9 residues pruned to eliminate duplicates Z: 33 21.987 1.968 0.512 0.413 0.906 0.562 CB 1.579 33 residues pruned to eliminate duplicates Z: 8 4.625 1.825 -0.129 0.598 1.000 0.714 CB 1.001 8 residues pruned to eliminate duplicates Z: 10 17.896 1.894 0.902 0.922 1.000 0.556 CA 1.165 9 residues pruned to eliminate duplicates Z: 12 14.248 1.815 0.287 0.855 1.000 0.909 CB 1.357 12 residues pruned to eliminate duplicates Z: 18 29.586 2.168 0.676 0.717 1.000 0.706 CA 1.623 20 residues pruned to eliminate duplicates Z: 14 17.507 1.858 0.416 0.836 1.000 0.923 CA 1.381 14 residues pruned to eliminate duplicates Z: 10 8.983 1.789 0.623 0.827 1.000 0.778 CA 0.777 10 residues pruned to eliminate duplicates Z: 8 6.900 1.512 0.312 0.764 1.000 0.714 CB 1.041 Z: 13 3.959 1.569 0.169 0.270 0.667 0.167 CB 1.214 Z: 10 14.267 1.954 0.134 0.891 1.000 0.889 CB 1.544 10 residues pruned to eliminate duplicates Z: 29 30.194 2.142 0.514 0.565 0.964 0.643 CB 1.714 29 residues pruned to eliminate duplicates Z: 11 5.584 1.857 0.181 0.436 0.800 0.700 CB 1.075 11 residues pruned to eliminate duplicates Z: 10 4.150 1.572 0.241 0.441 0.778 0.667 CB 0.968 Z: 6 5.263 1.752 0.482 0.634 0.800 0.800 CB 0.999 6 residues pruned to eliminate duplicates Z: 9 6.200 1.534 0.693 0.375 0.875 0.375 CB 1.103 9 residues pruned to eliminate duplicates Z: 11 23.537 2.231 0.519 0.855 1.000 0.500 CB 1.621 11 residues pruned to eliminate duplicates Z: 8 9.728 1.801 0.327 0.797 1.000 0.857 CB 1.186 8 residues pruned to eliminate duplicates Z: 7 4.795 1.611 1.287 0.293 0.500 0.333 CA 1.340 Z: 17 37.371 2.290 0.912 0.906 0.938 0.625 CB 1.619 17 residues pruned to eliminate duplicates Z: 13 25.878 2.254 0.574 0.856 0.917 0.917 CA 1.694 13 residues pruned to eliminate duplicates Z: 8 3.436 1.929 -0.297 0.628 1.000 0.714 CB 0.849 8 residues pruned to eliminate duplicates Z: 6 3.728 1.738 0.417 0.429 0.800 0.600 CB 0.910 Z: 13 12.074 1.673 0.430 0.866 1.000 0.583 CB 1.067 13 residues pruned to eliminate duplicates Z: 9 2.477 1.737 0.124 0.070 0.875 0.125 CB 0.900 9 residues pruned to eliminate duplicates Z: 10 13.814 1.937 0.166 0.882 1.000 1.000 N 1.475 10 residues pruned to eliminate duplicates Z: 9 6.362 1.622 0.342 0.430 1.000 0.500 CA 1.111 Z: 15 30.023 2.168 1.025 0.838 0.857 0.429 CA 1.594 15 residues pruned to eliminate duplicates Z: 6 4.500 1.931 0.459 0.457 0.800 0.600 CB 0.933 6 residues pruned to eliminate duplicates Z: 15 32.371 2.163 0.939 0.893 0.929 0.643 CB 1.595 15 residues pruned to eliminate duplicates Z: 10 9.099 1.725 0.500 0.749 1.000 0.889 CB 0.938 10 residues pruned to eliminate duplicates Z: 16 40.507 2.268 1.046 0.840 1.000 0.733 CB 1.681 16 residues pruned to eliminate duplicates Z: 11 5.757 1.855 0.122 0.492 1.000 0.600 CB 0.881 13 residues pruned to eliminate duplicates Z: 12 7.696 1.653 0.431 0.452 0.909 0.818 CB 1.133 Z: 12 21.305 2.094 0.636 0.828 1.000 0.818 CA 1.412 11 residues pruned to eliminate duplicates Z: 16 15.313 1.861 0.606 0.712 0.867 0.667 CB 1.259 16 residues pruned to eliminate duplicates Z: 7 7.820 1.850 0.646 0.571 0.667 0.500 N 1.468 7 residues pruned to eliminate duplicates 7 1.613 1.381 -0.024 0.250 0.667 0.333 N 0.977 ? Z: 7 8.061 2.044 -0.091 0.698 1.000 0.833 CA 1.479 7 residues pruned to eliminate duplicates Z: 16 40.656 2.369 1.007 0.912 0.933 0.267 CB 1.675 16 residues pruned to eliminate duplicates Z: 8 3.223 1.713 0.068 0.376 0.857 0.571 CB 0.887 8 residues pruned to eliminate duplicates Z: 7 3.134 1.292 0.001 0.635 1.000 0.500 CB 0.872 Z: 15 35.159 2.080 1.106 0.872 1.000 0.571 CB 1.563 15 residues pruned to eliminate duplicates Z: 6 3.665 1.078 0.429 0.748 1.000 0.400 N 0.853 Z: 9 14.594 2.055 0.714 0.852 1.000 0.625 CA 1.083 10 residues pruned to eliminate duplicates 6 1.789 1.280 0.195 0.349 0.800 0.600 CB 0.771 ? Z: 18 41.081 2.338 0.985 0.848 0.941 0.765 CB 1.692 18 residues pruned to eliminate duplicates 7 1.064 1.763 -0.123 0.360 0.667 0.667 CB 0.490 ? 6 1.272 1.165 0.408 0.305 0.800 0.400 N 0.538 ? Z: 7 7.621 1.442 0.857 0.576 1.000 0.667 N 1.080 Z: 7 3.730 1.204 0.482 0.431 1.000 0.500 N 0.917 Z: 7 3.459 1.501 0.331 0.492 0.667 0.500 N 1.069 Z: 12 17.304 2.002 0.541 0.854 0.909 0.636 CB 1.375 12 residues pruned to eliminate duplicates Z: 15 18.299 2.086 0.695 0.514 0.857 0.571 CA 1.592 16 residues pruned to eliminate duplicates Z: 7 6.897 1.943 0.416 0.535 0.833 0.500 CB 1.187 7 residues pruned to eliminate duplicates Z: 13 10.275 2.028 0.081 0.541 1.000 0.583 CB 1.300 12 residues pruned to eliminate duplicates Z: 6 2.712 1.268 0.243 0.417 1.000 0.800 CA 0.839 Z: 8 15.237 2.041 0.748 0.846 1.000 0.857 CA 1.199 9 residues pruned to eliminate duplicates Z: 13 12.945 1.844 0.455 0.526 0.833 0.750 CB 1.629 13 residues pruned to eliminate duplicates 6 1.896 1.455 0.246 0.299 0.600 0.600 CB 0.975 ? Z: 7 3.931 1.315 0.222 0.797 1.000 0.667 CB 0.770 Z: 19 12.140 1.778 0.400 0.390 0.944 0.389 CB 1.368 19 residues pruned to eliminate duplicates Z: 15 13.140 1.906 0.499 0.592 0.786 0.571 CB 1.433 15 residues pruned to eliminate duplicates Z: 9 14.580 2.021 0.778 0.855 1.000 1.000 CA 1.059 9 residues pruned to eliminate duplicates 6 1.782 1.562 0.078 0.246 0.600 0.600 CB 1.057 ? 7 1.866 1.357 0.005 0.249 0.833 0.500 CB 0.895 ? Z: 13 11.966 1.974 0.366 0.407 0.917 0.667 CB 1.540 13 residues pruned to eliminate duplicates Z: 7 9.223 1.814 0.258 0.592 1.000 0.667 N 1.511 6 residues pruned to eliminate duplicates Z: 7 3.074 1.506 0.077 0.534 0.833 0.833 CB 0.898 7 residues pruned to eliminate duplicates Z: 9 6.910 1.639 0.488 0.465 0.875 0.750 CB 1.186 9 residues pruned to eliminate duplicates 6 1.238 1.127 0.613 0.299 0.800 0.400 N 0.476 ? Z: 10 6.919 1.509 0.383 0.480 0.889 0.667 CB 1.268 Z: 19 17.510 1.985 0.535 0.555 0.889 0.611 CB 1.444 10 residues pruned to eliminate duplicates Z: 23 10.947 1.797 0.396 0.332 0.864 0.545 CB 1.295 23 residues pruned to eliminate duplicates Z: 23 23.587 1.959 0.604 0.635 0.955 0.545 CB 1.478 18 residues pruned to eliminate duplicates Z: 8 12.192 1.972 1.191 0.630 0.714 0.571 N 1.321 8 residues pruned to eliminate duplicates Z: 6 2.533 1.254 0.532 0.507 0.800 0.600 C 0.732 Z: 9 24.210 2.281 1.110 0.855 0.750 0.375 CB 1.749 9 residues pruned to eliminate duplicates Z: 6 4.940 1.475 0.357 0.506 1.000 0.600 C 1.097 Z: 12 4.107 1.600 0.221 0.206 0.818 0.636 CB 1.097 12 residues pruned to eliminate duplicates Z: 6 2.191 1.474 0.234 0.279 1.000 0.600 CB 0.692 Z: 17 23.424 2.056 0.749 0.873 0.875 0.688 CB 1.355 17 residues pruned to eliminate duplicates Z: 14 21.962 2.190 0.869 0.591 0.923 0.538 CA 1.478 14 residues pruned to eliminate duplicates Z: 12 17.151 2.103 0.697 0.708 0.818 0.636 CA 1.466 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 10.061 1.923 0.282 0.844 1.000 0.833 CB 1.241 7 residues pruned to eliminate duplicates Z: 8 10.752 1.946 0.300 0.675 1.000 0.714 CB 1.367 8 residues pruned to eliminate duplicates Z: 9 6.695 1.792 0.013 0.545 0.875 0.625 CB 1.426 9 residues pruned to eliminate duplicates Z: 7 9.132 1.985 0.327 0.780 0.833 0.500 CB 1.326 7 residues pruned to eliminate duplicates Z: 7 5.961 2.028 0.165 0.679 0.833 0.833 CB 1.049 7 residues pruned to eliminate duplicates Z: 8 8.862 1.917 0.267 0.802 1.000 0.714 CB 1.060 8 residues pruned to eliminate duplicates Z: 17 8.341 1.665 0.330 0.357 0.875 0.438 CA 1.256 13 residues pruned to eliminate duplicates Z: 6 4.036 1.864 0.138 0.312 0.800 0.600 CA 1.310 6 residues pruned to eliminate duplicates Z: 14 7.252 1.735 0.409 0.283 0.769 0.308 CA 1.366 14 residues pruned to eliminate duplicates Z: 10 5.642 1.718 0.154 0.486 0.889 0.778 CB 1.082 10 residues pruned to eliminate duplicates Z: 8 18.620 2.176 0.750 0.737 1.000 0.714 N 1.495 19 residues pruned to eliminate duplicates Z: 6 7.822 1.685 0.599 0.500 1.000 0.600 N 1.299 6 residues pruned to eliminate duplicates Z: 10 16.158 2.065 0.630 0.683 1.000 0.889 CB 1.352 11 residues pruned to eliminate duplicates Z: 17 44.649 2.373 0.938 0.927 1.000 0.625 CB 1.700 21 residues pruned to eliminate duplicates Z: 17 40.902 2.315 1.109 0.877 0.938 0.562 CB 1.623 17 residues pruned to eliminate duplicates Z: 17 41.200 2.381 1.024 0.901 0.938 0.625 CB 1.628 17 residues pruned to eliminate duplicates Z: 19 36.463 2.207 1.054 0.822 0.944 0.278 CB 1.518 18 residues pruned to eliminate duplicates Z: 17 48.178 2.379 1.123 0.918 1.000 0.562 CB 1.681 18 residues pruned to eliminate duplicates Z: 18 39.615 2.290 1.034 0.851 0.941 0.471 CB 1.622 18 residues pruned to eliminate duplicates Z: 20 37.662 2.268 0.871 0.768 1.000 0.737 CB 1.605 20 residues pruned to eliminate duplicates Z: 24 32.643 2.148 0.728 0.722 0.957 0.435 CB 1.569 21 residues pruned to eliminate duplicates Z: 17 33.841 2.329 0.826 0.803 0.938 0.750 CA 1.628 17 residues pruned to eliminate duplicates Z: 18 38.060 2.311 0.969 0.760 0.941 0.294 CB 1.710 18 residues pruned to eliminate duplicates Z: 23 31.051 2.023 0.896 0.728 0.955 0.318 CB 1.472 23 residues pruned to eliminate duplicates Z: 22 32.003 2.122 0.964 0.729 0.952 0.429 CB 1.432 22 residues pruned to eliminate duplicates Z: 24 33.390 2.154 0.697 0.779 0.957 0.565 CA 1.557 24 residues pruned to eliminate duplicates Z: 20 41.764 2.284 1.039 0.775 1.000 0.526 CB 1.614 20 residues pruned to eliminate duplicates Z: 39 40.985 2.204 0.692 0.721 0.947 0.711 CB 1.542 50 residues pruned to eliminate duplicates Z: 6 3.962 1.622 0.301 0.316 1.000 0.400 CA 1.028 Z: 12 13.314 1.944 0.455 0.629 1.000 0.545 CA 1.257 15 residues pruned to eliminate duplicates Z: 11 11.854 1.960 0.385 0.631 1.000 0.600 CA 1.221 11 residues pruned to eliminate duplicates Z: 12 12.058 2.086 0.288 0.501 0.909 0.636 CA 1.486 11 residues pruned to eliminate duplicates Z: 9 13.251 1.950 0.703 0.724 0.875 0.625 CA 1.317 9 residues pruned to eliminate duplicates Z: 13 11.988 2.061 0.145 0.601 0.917 0.500 CA 1.454 13 residues pruned to eliminate duplicates Z: 13 12.392 2.027 0.374 0.621 0.833 0.417 CA 1.375 13 residues pruned to eliminate duplicates Z: 16 15.512 1.917 0.531 0.509 0.933 0.467 CA 1.449 14 residues pruned to eliminate duplicates Z: 9 19.371 2.039 0.982 0.731 1.000 0.625 CA 1.376 9 residues pruned to eliminate duplicates Z: 14 21.251 2.271 0.436 0.758 0.846 0.385 CA 1.697 14 residues pruned to eliminate duplicates Z: 11 24.890 2.345 0.488 0.874 1.000 0.600 CA 1.641 11 residues pruned to eliminate duplicates Z: 17 22.504 2.181 0.360 0.662 1.000 0.750 CA 1.632 17 residues pruned to eliminate duplicates Z: 17 22.049 2.254 0.350 0.654 0.938 0.500 CA 1.676 17 residues pruned to eliminate duplicates Z: 16 24.110 2.228 0.547 0.652 0.933 0.400 CB 1.679 16 residues pruned to eliminate duplicates Z: 12 17.868 2.167 0.730 0.572 0.909 0.636 CB 1.475 12 residues pruned to eliminate duplicates Z: 9 27.546 2.404 0.669 0.874 1.000 0.625 CA 1.767 9 residues pruned to eliminate duplicates Z: 9 23.745 2.518 0.610 0.776 0.875 0.625 CA 1.855 9 residues pruned to eliminate duplicates Z: 10 20.895 2.311 0.850 0.685 0.889 0.667 CB 1.547 10 residues pruned to eliminate duplicates Z: 10 24.760 2.441 1.084 0.705 0.778 0.556 CA 1.732 10 residues pruned to eliminate duplicates Z: 9 29.092 2.394 0.999 0.836 1.000 0.625 CA 1.609 9 residues pruned to eliminate duplicates Z: 30 30.078 2.112 0.541 0.601 0.931 0.655 CB 1.674 30 residues pruned to eliminate duplicates Z: 29 30.877 2.148 0.603 0.600 0.893 0.679 CB 1.725 30 residues pruned to eliminate duplicates Z: 6 3.713 1.501 0.541 0.382 1.000 0.400 CB 0.814 Z: 6 3.311 1.271 0.553 0.316 1.000 0.600 CA 0.920 5 residues pruned to eliminate duplicates Z: 6 2.645 1.194 0.335 0.374 1.000 0.800 N 0.850 5 residues pruned to eliminate duplicates Z: 6 2.620 1.228 0.540 0.339 0.800 0.000 O 0.922 6 residues pruned to eliminate duplicates Z: 8 3.345 1.563 0.292 0.384 1.000 0.429 CB 0.708 8 residues pruned to eliminate duplicates Z: 33 25.955 2.097 0.492 0.563 0.875 0.719 CB 1.576 41 residues pruned to eliminate duplicates Z: 45 31.895 2.081 0.514 0.599 0.886 0.773 CB 1.567 39 residues pruned to eliminate duplicates Z: 6 11.332 1.948 0.651 0.485 1.000 0.600 CA 1.600 6 residues pruned to eliminate duplicates Z: 29 28.421 2.164 0.358 0.580 0.964 0.679 CB 1.754 29 residues pruned to eliminate duplicates Z: 29 32.217 2.162 0.548 0.587 0.929 0.750 CB 1.802 29 residues pruned to eliminate duplicates Z: 47 23.787 1.913 0.475 0.498 0.891 0.630 CB 1.397 56 residues pruned to eliminate duplicates Z: 37 26.070 2.023 0.425 0.528 0.917 0.583 CB 1.599 37 residues pruned to eliminate duplicates Z: 20 31.862 2.308 0.505 0.726 0.895 0.842 N 1.918 20 residues pruned to eliminate duplicates Z: 37 24.517 2.021 0.484 0.537 0.889 0.694 CB 1.478 37 residues pruned to eliminate duplicates Z: 29 25.893 2.157 0.381 0.567 0.893 0.714 CB 1.724 29 residues pruned to eliminate duplicates Z: 36 23.907 2.031 0.408 0.544 0.886 0.714 CB 1.529 36 residues pruned to eliminate duplicates Z: 32 26.866 2.109 0.484 0.539 0.903 0.710 CB 1.642 32 residues pruned to eliminate duplicates Z: 33 22.996 2.059 0.339 0.533 0.906 0.625 CB 1.575 33 residues pruned to eliminate duplicates Z: 24 23.834 2.196 0.369 0.590 0.913 0.739 CB 1.661 24 residues pruned to eliminate duplicates Z: 29 30.190 2.157 0.461 0.579 0.964 0.786 CB 1.739 29 residues pruned to eliminate duplicates Z: 31 30.329 2.087 0.527 0.615 0.933 0.633 CB 1.670 31 residues pruned to eliminate duplicates Z: 35 25.412 2.076 0.372 0.554 0.941 0.676 CB 1.542 35 residues pruned to eliminate duplicates Z: 35 25.793 2.057 0.418 0.544 0.941 0.618 CB 1.543 35 residues pruned to eliminate duplicates Z: 16 11.339 1.752 0.242 0.734 0.933 0.733 CB 1.167 16 residues pruned to eliminate duplicates Z: 15 14.057 1.914 0.314 0.709 0.929 0.643 CB 1.330 15 residues pruned to eliminate duplicates Z: 17 16.290 1.810 0.562 0.669 1.000 0.688 CA 1.232 17 residues pruned to eliminate duplicates Z: 46 31.069 2.012 0.464 0.601 0.933 0.756 CB 1.530 46 residues pruned to eliminate duplicates Z: 10 24.239 2.095 0.698 0.895 1.000 0.889 CA 1.629 10 residues pruned to eliminate duplicates Z: 16 11.086 1.792 0.489 0.576 0.733 0.667 CB 1.359 16 residues pruned to eliminate duplicates Z: 12 15.277 2.018 0.658 0.716 0.818 0.636 CB 1.383 12 residues pruned to eliminate duplicates Z: 13 13.332 1.960 0.597 0.663 0.833 0.417 CB 1.269 13 residues pruned to eliminate duplicates Z: 11 20.991 2.080 0.788 0.802 0.900 0.900 CB 1.524 12 residues pruned to eliminate duplicates Z: 10 25.809 2.097 0.800 0.830 1.000 0.778 CA 1.712 10 residues pruned to eliminate duplicates Z: 10 24.218 2.115 0.799 0.901 1.000 0.444 CB 1.514 10 residues pruned to eliminate duplicates Z: 12 15.534 1.928 0.876 0.727 0.818 0.364 CB 1.290 12 residues pruned to eliminate duplicates Z: 12 9.933 1.816 0.387 0.784 0.909 0.636 CB 1.019 12 residues pruned to eliminate duplicates Z: 12 8.000 1.761 0.329 0.622 0.818 0.455 CB 1.122 12 residues pruned to eliminate duplicates Z: 12 12.933 1.650 0.818 0.746 0.909 0.455 CB 1.147 12 residues pruned to eliminate duplicates Z: 15 13.487 1.740 0.709 0.673 0.857 0.571 CB 1.205 13 residues pruned to eliminate duplicates Z: 11 11.981 1.905 0.432 0.767 0.800 0.400 CB 1.370 11 residues pruned to eliminate duplicates Z: 12 15.167 1.823 0.783 0.731 1.000 0.545 CB 1.143 12 residues pruned to eliminate duplicates Z: 12 17.581 1.864 0.983 0.813 0.909 0.636 CB 1.202 12 residues pruned to eliminate duplicates Z: 16 12.128 1.623 0.720 0.658 0.933 0.467 CB 1.038 16 residues pruned to eliminate duplicates Z: 15 13.098 1.702 0.568 0.715 0.929 0.500 CB 1.163 15 residues pruned to eliminate duplicates Z: 16 12.760 1.845 0.383 0.466 1.000 0.733 CB 1.337 16 residues pruned to eliminate duplicates Z: 22 14.617 1.978 0.394 0.415 0.952 0.571 CB 1.328 22 residues pruned to eliminate duplicates Z: 12 13.246 2.123 0.135 0.501 1.000 0.818 CB 1.656 12 residues pruned to eliminate duplicates Z: 9 8.838 2.058 0.135 0.391 0.875 0.750 CB 1.715 9 residues pruned to eliminate duplicates Z: 14 12.126 1.986 0.477 0.362 0.923 0.462 CB 1.441 14 residues pruned to eliminate duplicates Z: 14 15.059 2.035 0.489 0.481 0.923 0.615 CB 1.523 14 residues pruned to eliminate duplicates Z: 15 10.382 1.928 0.209 0.385 1.000 0.643 CB 1.346 15 residues pruned to eliminate duplicates Z: 15 12.196 1.931 0.216 0.402 1.000 0.571 CB 1.540 15 residues pruned to eliminate duplicates Z: 14 14.285 2.032 0.326 0.465 0.923 0.615 CA 1.650 14 residues pruned to eliminate duplicates Z: 9 8.203 2.046 0.553 0.479 0.750 0.750 CB 1.244 9 residues pruned to eliminate duplicates Z: 10 8.368 2.045 0.335 0.418 0.667 0.556 O 1.669 10 residues pruned to eliminate duplicates Z: 32 13.431 1.983 0.215 0.360 0.871 0.516 CB 1.337 32 residues pruned to eliminate duplicates Z: 12 14.466 2.123 0.464 0.458 0.818 0.636 CB 1.790 12 residues pruned to eliminate duplicates Z: 7 9.356 1.918 0.476 0.596 0.833 0.667 O 1.477 7 residues pruned to eliminate duplicates Z: 18 23.193 2.065 0.543 0.620 0.941 0.824 CB 1.675 18 residues pruned to eliminate duplicates Z: 12 16.879 2.105 0.460 0.482 1.000 0.818 CB 1.687 12 residues pruned to eliminate duplicates Z: 14 11.230 1.957 0.298 0.493 0.769 0.462 CB 1.605 14 residues pruned to eliminate duplicates Z: 33 26.373 2.103 0.436 0.586 0.875 0.688 CB 1.625 32 residues pruned to eliminate duplicates Z: 9 17.616 2.209 0.340 0.901 0.875 0.875 N 1.717 9 residues pruned to eliminate duplicates Z: 18 18.728 2.186 0.299 0.565 0.824 0.588 CB 1.823 18 residues pruned to eliminate duplicates Z: 19 20.759 2.136 0.378 0.602 0.833 0.611 CB 1.811 19 residues pruned to eliminate duplicates Z: 10 17.523 2.176 0.163 0.897 0.889 0.889 CB 1.859 10 residues pruned to eliminate duplicates Z: 35 21.194 2.063 0.263 0.513 0.882 0.618 CB 1.562 35 residues pruned to eliminate duplicates Z: 21 24.439 2.082 0.364 0.742 0.950 0.850 CB 1.630 21 residues pruned to eliminate duplicates Z: 20 20.310 2.058 0.443 0.594 0.895 0.737 CA 1.602 20 residues pruned to eliminate duplicates Z: 24 23.743 2.059 0.541 0.546 0.913 0.609 CB 1.634 23 residues pruned to eliminate duplicates Z: 9 22.960 2.216 0.578 0.795 1.000 0.625 N 1.793 9 residues pruned to eliminate duplicates Z: 23 18.145 2.018 0.417 0.578 0.909 0.545 CB 1.380 23 residues pruned to eliminate duplicates Z: 17 15.401 2.029 0.415 0.433 0.938 0.500 CB 1.533 17 residues pruned to eliminate duplicates Z: 25 14.364 1.936 0.314 0.411 0.833 0.583 CB 1.519 25 residues pruned to eliminate duplicates Z: 15 15.897 2.050 0.566 0.480 1.000 0.500 CB 1.351 15 residues pruned to eliminate duplicates Z: 15 13.403 1.960 0.324 0.487 1.000 0.500 CA 1.399 15 residues pruned to eliminate duplicates Z: 16 11.601 1.922 0.238 0.475 1.000 0.467 CA 1.291 16 residues pruned to eliminate duplicates Z: 16 10.945 1.813 0.345 0.429 0.867 0.600 CB 1.440 16 residues pruned to eliminate duplicates Z: 10 11.936 2.023 0.411 0.812 0.889 0.556 CA 1.196 10 residues pruned to eliminate duplicates Z: 12 12.337 1.944 0.602 0.796 0.909 0.545 CA 1.014 12 residues pruned to eliminate duplicates Z: 15 12.782 1.961 0.534 0.441 0.857 0.643 CB 1.408 15 residues pruned to eliminate duplicates Z: 13 12.602 1.921 0.444 0.663 1.000 0.417 CA 1.128 13 residues pruned to eliminate duplicates Z: 15 15.272 2.000 0.425 0.518 1.000 0.429 CB 1.407 15 residues pruned to eliminate duplicates Z: 15 13.542 1.906 0.614 0.477 1.000 0.643 CB 1.204 15 residues pruned to eliminate duplicates Z: 17 29.160 2.319 0.660 0.673 0.938 0.875 CA 1.721 16 residues pruned to eliminate duplicates Z: 6 3.808 1.856 -0.022 0.267 1.000 1.000 CA 1.222 6 residues pruned to eliminate duplicates Z: 18 29.633 2.275 0.744 0.650 0.941 0.824 CA 1.674 18 residues pruned to eliminate duplicates Z: 16 20.604 2.264 0.463 0.546 0.933 0.800 CA 1.645 16 residues pruned to eliminate duplicates Z: 15 24.572 2.160 0.644 0.758 1.000 0.714 CA 1.470 15 residues pruned to eliminate duplicates Z: 14 27.256 2.417 0.746 0.598 0.923 0.692 CA 1.767 14 residues pruned to eliminate duplicates Z: 18 32.485 2.272 0.810 0.691 1.000 0.765 CA 1.608 18 residues pruned to eliminate duplicates Z: 15 31.560 2.409 0.809 0.759 0.929 0.714 CA 1.656 15 residues pruned to eliminate duplicates Z: 18 33.359 2.277 0.746 0.695 1.000 0.824 CA 1.702 18 residues pruned to eliminate duplicates Z: 15 38.019 2.229 0.949 0.885 1.000 0.929 CA 1.689 15 residues pruned to eliminate duplicates Z: 17 31.834 2.324 0.831 0.675 0.938 0.688 CA 1.698 17 residues pruned to eliminate duplicates Z: 17 35.585 2.322 0.952 0.705 0.938 0.562 CA 1.737 18 residues pruned to eliminate duplicates Z: 15 34.293 2.187 1.010 0.868 0.929 0.714 CB 1.641 14 residues pruned to eliminate duplicates Z: 15 34.043 2.189 1.060 0.846 0.929 0.643 CB 1.615 15 residues pruned to eliminate duplicates Z: 16 33.320 2.111 1.039 0.849 0.933 0.600 CB 1.588 16 residues pruned to eliminate duplicates Z: 18 34.121 2.232 0.826 0.757 0.941 0.471 CB 1.717 18 residues pruned to eliminate duplicates Z: 16 29.026 2.110 0.957 0.839 0.867 0.467 CB 1.564 16 residues pruned to eliminate duplicates Z: 21 18.146 1.969 0.525 0.545 0.850 0.550 CA 1.521 19 residues pruned to eliminate duplicates Z: 14 15.335 1.771 0.439 0.769 1.000 0.615 CA 1.316 14 residues pruned to eliminate duplicates Z: 17 20.905 2.125 0.587 0.694 0.812 0.625 CB 1.597 17 residues pruned to eliminate duplicates Z: 18 16.561 2.161 0.477 0.565 0.765 0.588 CB 1.546 18 residues pruned to eliminate duplicates Z: 18 18.180 2.082 0.546 0.602 0.824 0.588 CB 1.510 18 residues pruned to eliminate duplicates Z: 15 22.821 2.224 0.644 0.649 0.857 0.714 CA 1.694 15 residues pruned to eliminate duplicates Z: 18 16.089 2.006 0.725 0.486 0.824 0.529 CB 1.388 21 residues pruned to eliminate duplicates Z: 12 17.764 1.927 0.699 0.859 1.000 0.727 CB 1.203 12 residues pruned to eliminate duplicates Z: 16 21.295 2.179 0.582 0.679 0.800 0.667 CA 1.690 16 residues pruned to eliminate duplicates Z: 22 15.782 1.949 0.433 0.500 0.857 0.524 CB 1.439 22 residues pruned to eliminate duplicates Z: 18 16.977 2.066 0.611 0.548 0.824 0.412 CB 1.434 18 residues pruned to eliminate duplicates Z: 19 16.628 1.998 0.568 0.500 0.833 0.611 CA 1.501 19 residues pruned to eliminate duplicates Z: 20 15.477 1.970 0.526 0.516 0.842 0.474 CB 1.380 20 residues pruned to eliminate duplicates Z: 15 18.631 2.188 0.497 0.662 0.857 0.786 CA 1.526 15 residues pruned to eliminate duplicates Z: 17 17.503 2.108 0.513 0.637 0.812 0.688 CA 1.485 17 residues pruned to eliminate duplicates Z: 18 15.787 2.092 0.421 0.520 0.824 0.529 CB 1.533 18 residues pruned to eliminate duplicates Z: 25 12.207 1.865 0.266 0.486 0.833 0.625 CB 1.284 25 residues pruned to eliminate duplicates 254 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 9 D: 10 E: 7 F: 8 G: 16 H: 15 I: 16 J: 63 K: 13 L: 46 M: 18 N: 19 CC for partial structure against native data = 22.86 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.502, Connect. = 0.671 for dens.mod. cycle 1 = 0.300, Contrast = 0.570, Connect. = 0.697 for dens.mod. cycle 2 = 0.300, Contrast = 0.622, Connect. = 0.731 for dens.mod. cycle 3 = 0.300, Contrast = 0.610, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.600, Connect. = 0.739 for dens.mod. cycle 6 = 0.300, Contrast = 0.596, Connect. = 0.742 for dens.mod. cycle 7 = 0.300, Contrast = 0.593, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.590, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.588, Connect. = 0.747 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2496 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 489 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 36.875 2.331 0.840 0.903 0.938 0.438 CB 1.634 B: 18 28.822 2.151 0.559 0.857 1.000 0.706 CA 1.537 18 residues pruned to eliminate duplicates C: 16 45.860 2.371 1.076 0.919 1.000 0.400 CB 1.695 17 residues pruned to eliminate duplicates D: 13 16.896 2.111 0.483 0.466 1.000 0.500 CB 1.613 E: 15 23.427 2.146 0.611 0.787 0.929 0.500 CB 1.515 F: 10 20.521 2.153 0.853 0.863 0.889 0.667 CB 1.415 9 residues pruned to eliminate duplicates G: 11 9.119 2.105 -0.051 0.778 0.800 0.700 CB 1.413 H: 15 29.611 2.144 0.837 0.885 0.929 0.714 CA 1.562 15 residues pruned to eliminate duplicates I: 17 34.565 2.309 0.791 0.860 1.000 0.562 CA 1.536 16 residues pruned to eliminate duplicates J: 10 16.253 2.009 0.692 0.536 1.000 0.778 CB 1.538 8 residues pruned to eliminate duplicates K: 9 20.368 2.245 0.434 0.835 1.000 0.875 CA 1.676 L: 29 25.311 2.034 0.613 0.593 0.893 0.714 CB 1.493 11 residues pruned to eliminate duplicates M: 17 35.321 2.310 0.573 0.945 1.000 0.938 CB 1.682 17 residues pruned to eliminate duplicates N: 8 14.904 2.209 0.739 0.695 0.714 0.571 CA 1.718 O: 11 22.167 2.051 0.793 0.873 1.000 0.700 CB 1.389 P: 10 18.312 2.112 0.534 0.831 0.889 0.667 CB 1.592 9 residues pruned to eliminate duplicates Q: 17 33.365 2.310 0.613 0.907 1.000 0.750 CB 1.592 17 residues pruned to eliminate duplicates R: 11 21.240 2.076 0.429 0.905 1.000 0.800 CA 1.612 11 residues pruned to eliminate duplicates S: 13 17.892 1.932 0.682 0.826 0.917 0.750 CA 1.308 13 residues pruned to eliminate duplicates T: 11 21.133 1.951 0.846 0.827 0.900 0.800 N 1.554 U: 17 35.636 2.303 0.673 0.944 1.000 0.938 CA 1.602 17 residues pruned to eliminate duplicates V: 17 36.523 2.329 0.716 0.881 1.000 0.750 CA 1.655 17 residues pruned to eliminate duplicates W: 12 15.314 2.110 0.473 0.735 0.818 0.727 CA 1.470 12 residues pruned to eliminate duplicates X: 11 15.425 1.887 0.463 0.801 0.900 0.800 CA 1.509 11 residues pruned to eliminate duplicates Y: 16 48.175 2.408 1.048 0.916 1.000 0.667 CB 1.781 17 residues pruned to eliminate duplicates Z: 12 23.361 2.282 0.527 0.830 1.000 0.818 CA 1.521 Z: 11 17.326 2.047 0.357 0.843 0.900 0.700 CA 1.632 10 residues pruned to eliminate duplicates Z: 11 24.372 2.230 0.649 0.816 1.000 0.700 CA 1.593 12 residues pruned to eliminate duplicates Z: 15 27.469 2.122 0.623 0.890 1.000 0.857 CA 1.533 14 residues pruned to eliminate duplicates Z: 12 20.525 2.061 0.684 0.832 1.000 0.727 CA 1.339 12 residues pruned to eliminate duplicates Z: 8 8.528 2.018 0.297 0.712 0.857 0.714 CB 1.185 8 residues pruned to eliminate duplicates Z: 11 22.906 2.323 0.427 0.905 1.000 0.500 CA 1.555 11 residues pruned to eliminate duplicates Z: 10 18.413 1.960 0.748 0.781 0.889 0.778 CA 1.574 11 residues pruned to eliminate duplicates Z: 12 24.107 2.281 0.399 0.896 1.000 0.909 CA 1.632 12 residues pruned to eliminate duplicates Z: 11 16.492 2.165 0.259 0.817 1.000 0.700 CA 1.452 11 residues pruned to eliminate duplicates Z: 9 17.369 2.133 0.312 0.875 0.875 0.875 CA 1.824 9 residues pruned to eliminate duplicates Z: 7 9.861 1.982 0.614 0.486 0.833 0.667 CB 1.532 Z: 7 10.920 1.790 0.696 0.703 0.833 0.333 CA 1.465 8 residues pruned to eliminate duplicates Z: 21 16.251 2.062 0.336 0.516 0.800 0.650 CB 1.623 12 residues pruned to eliminate duplicates Z: 20 31.719 2.259 0.591 0.710 0.947 0.737 CB 1.767 29 residues pruned to eliminate duplicates Z: 13 18.508 1.963 0.435 0.748 1.000 0.500 CA 1.521 13 residues pruned to eliminate duplicates Z: 10 23.409 2.158 0.578 0.916 1.000 0.667 CA 1.619 11 residues pruned to eliminate duplicates Z: 12 22.733 2.280 0.446 0.927 1.000 1.000 CA 1.458 12 residues pruned to eliminate duplicates Z: 9 13.239 1.983 0.408 0.730 1.000 0.750 CA 1.363 8 residues pruned to eliminate duplicates Z: 17 36.857 2.325 0.892 0.924 0.938 0.688 CB 1.569 17 residues pruned to eliminate duplicates Z: 9 4.975 1.919 0.114 0.249 0.750 0.375 CB 1.465 Z: 17 37.392 2.315 0.718 0.916 1.000 0.875 CA 1.660 17 residues pruned to eliminate duplicates Z: 9 17.213 2.121 0.461 0.849 0.875 0.625 N 1.664 9 residues pruned to eliminate duplicates Z: 19 27.193 2.209 0.583 0.671 0.944 0.722 CB 1.657 19 residues pruned to eliminate duplicates Z: 9 11.009 1.974 0.655 0.873 1.000 0.750 CA 0.868 Z: 11 25.247 2.039 0.716 0.896 1.000 0.800 CB 1.634 12 residues pruned to eliminate duplicates Z: 12 22.593 2.285 0.535 0.891 1.000 0.909 CA 1.397 12 residues pruned to eliminate duplicates Z: 12 16.111 2.109 0.172 0.816 1.000 0.818 CA 1.493 12 residues pruned to eliminate duplicates Z: 8 10.637 1.934 0.851 0.471 0.857 0.714 CB 1.350 9 residues pruned to eliminate duplicates Z: 10 17.373 2.228 0.441 0.789 0.889 0.667 CA 1.574 10 residues pruned to eliminate duplicates Z: 16 33.729 2.122 0.865 0.858 1.000 0.733 CA 1.620 15 residues pruned to eliminate duplicates Z: 17 46.720 2.295 1.134 0.901 1.000 0.812 CA 1.703 17 residues pruned to eliminate duplicates Z: 13 15.565 1.993 0.555 0.692 0.917 0.500 CB 1.327 13 residues pruned to eliminate duplicates Z: 17 27.097 2.243 0.803 0.679 0.938 0.562 CA 1.515 14 residues pruned to eliminate duplicates Z: 10 17.587 2.265 0.095 0.906 1.000 1.000 CA 1.681 10 residues pruned to eliminate duplicates Z: 15 29.547 2.193 0.766 0.824 0.929 0.571 CA 1.659 15 residues pruned to eliminate duplicates Z: 11 24.952 2.382 0.447 0.895 1.000 0.700 CA 1.641 11 residues pruned to eliminate duplicates Z: 9 13.532 2.037 0.404 0.735 1.000 0.750 CA 1.355 9 residues pruned to eliminate duplicates Z: 17 28.711 2.242 0.486 0.904 1.000 0.938 CA 1.534 17 residues pruned to eliminate duplicates Z: 13 10.119 1.932 0.433 0.476 0.833 0.500 CB 1.297 13 residues pruned to eliminate duplicates Z: 8 5.610 1.734 -0.078 0.510 1.000 0.429 CB 1.313 Z: 11 14.206 2.044 0.163 0.786 1.000 0.800 CA 1.471 11 residues pruned to eliminate duplicates Z: 16 26.343 2.063 0.839 0.798 0.933 0.667 CA 1.481 16 residues pruned to eliminate duplicates Z: 17 26.497 2.212 0.447 0.859 1.000 0.750 CA 1.524 17 residues pruned to eliminate duplicates Z: 11 18.715 2.083 0.637 0.812 1.000 0.600 CB 1.323 11 residues pruned to eliminate duplicates Z: 11 14.983 2.121 0.298 0.806 1.000 0.800 CA 1.318 11 residues pruned to eliminate duplicates Z: 11 18.699 2.289 0.419 0.800 0.900 0.900 CA 1.555 11 residues pruned to eliminate duplicates Z: 10 19.831 2.071 0.388 0.866 1.000 0.667 CA 1.683 10 residues pruned to eliminate duplicates Z: 19 26.561 2.222 0.661 0.706 0.889 0.778 N 1.582 19 residues pruned to eliminate duplicates Z: 8 11.612 2.120 0.410 0.795 0.857 0.571 CA 1.323 8 residues pruned to eliminate duplicates Z: 14 14.387 1.915 0.801 0.433 1.000 0.615 CB 1.241 14 residues pruned to eliminate duplicates Z: 10 15.470 2.148 0.401 0.794 0.778 0.556 CA 1.703 10 residues pruned to eliminate duplicates Z: 16 26.869 2.099 0.817 0.826 0.867 0.667 CA 1.582 16 residues pruned to eliminate duplicates Z: 10 18.937 2.092 0.671 0.731 0.889 0.556 CA 1.651 10 residues pruned to eliminate duplicates Z: 8 15.555 1.912 0.840 0.651 1.000 0.857 N 1.451 Z: 10 15.074 1.939 0.895 0.517 0.889 0.556 CA 1.512 9 residues pruned to eliminate duplicates Z: 12 19.508 2.242 0.396 0.868 1.000 0.909 CA 1.375 12 residues pruned to eliminate duplicates Z: 12 22.861 2.162 0.514 0.851 1.000 0.636 CA 1.559 12 residues pruned to eliminate duplicates Z: 17 34.941 2.269 0.703 0.906 1.000 0.688 CB 1.608 17 residues pruned to eliminate duplicates Z: 15 11.962 1.956 0.475 0.432 0.857 0.643 CB 1.387 15 residues pruned to eliminate duplicates Z: 32 19.243 1.912 0.417 0.568 0.839 0.581 CB 1.424 19 residues pruned to eliminate duplicates Z: 8 12.351 1.947 0.647 0.695 0.857 0.714 N 1.421 Z: 8 10.626 1.725 0.731 0.872 1.000 0.857 CB 0.980 Z: 10 14.803 2.037 0.413 0.738 0.889 0.556 CA 1.558 10 residues pruned to eliminate duplicates Z: 12 15.612 1.863 0.522 0.857 0.909 0.636 CB 1.346 Z: 15 32.838 2.180 0.884 0.855 1.000 0.714 CA 1.577 15 residues pruned to eliminate duplicates Z: 24 16.019 2.071 0.295 0.485 0.826 0.652 CB 1.531 24 residues pruned to eliminate duplicates Z: 17 38.868 2.296 0.925 0.931 1.000 0.375 CB 1.536 17 residues pruned to eliminate duplicates Z: 11 11.599 2.118 0.018 0.898 0.900 0.900 CA 1.352 11 residues pruned to eliminate duplicates Z: 12 14.065 1.885 0.626 0.838 0.818 0.636 CB 1.264 12 residues pruned to eliminate duplicates Z: 9 16.755 1.866 0.599 0.804 1.000 0.625 CA 1.522 9 residues pruned to eliminate duplicates Z: 7 2.707 1.670 -0.046 0.373 0.833 0.667 N 0.953 Z: 11 25.359 2.396 0.482 0.890 1.000 0.900 CA 1.625 11 residues pruned to eliminate duplicates Z: 8 17.652 1.969 1.170 0.763 1.000 0.714 CB 1.236 8 residues pruned to eliminate duplicates Z: 10 11.506 1.935 0.514 0.874 1.000 0.889 CA 0.953 9 residues pruned to eliminate duplicates Z: 7 5.852 2.026 0.029 0.743 1.000 0.833 CB 0.922 Z: 12 17.292 1.999 0.276 0.868 1.000 0.727 CA 1.494 12 residues pruned to eliminate duplicates Z: 15 6.216 1.702 0.290 0.279 0.857 0.429 CB 1.133 Z: 16 8.570 1.764 0.160 0.519 0.867 0.667 CB 1.223 Z: 9 22.466 2.231 0.999 0.900 0.875 0.625 CA 1.454 9 residues pruned to eliminate duplicates Z: 17 20.451 2.222 0.279 0.907 1.000 0.875 CA 1.279 17 residues pruned to eliminate duplicates Z: 7 4.723 1.807 0.012 0.758 1.000 0.833 CB 0.838 Z: 9 8.659 1.827 0.423 0.466 0.875 0.875 CB 1.393 9 residues pruned to eliminate duplicates Z: 6 8.997 2.269 0.206 0.364 1.000 0.600 CB 1.702 Z: 11 28.666 2.403 0.693 0.923 1.000 0.900 CA 1.566 12 residues pruned to eliminate duplicates Z: 15 28.440 2.128 0.949 0.850 0.857 0.286 CA 1.584 15 residues pruned to eliminate duplicates Z: 7 4.468 1.734 -0.060 0.665 1.000 0.500 CB 0.960 Z: 13 14.210 1.874 0.501 0.847 1.000 0.500 CB 1.083 12 residues pruned to eliminate duplicates Z: 13 17.398 1.827 0.562 0.840 1.000 0.667 CB 1.313 12 residues pruned to eliminate duplicates Z: 8 2.849 1.584 -0.020 0.286 0.714 0.429 N 1.235 6 residues pruned to eliminate duplicates Z: 6 4.341 1.372 0.392 0.716 0.800 0.800 C 1.045 Z: 6 2.700 1.322 0.970 0.265 0.600 0.400 CB 1.010 Z: 9 2.988 1.665 0.162 0.339 0.750 0.375 CB 0.868 Z: 8 5.594 1.824 -0.043 0.806 1.000 0.714 CB 0.927 8 residues pruned to eliminate duplicates Z: 8 11.510 1.988 0.501 0.697 0.857 0.857 CA 1.421 8 residues pruned to eliminate duplicates Z: 14 7.293 1.666 0.258 0.352 0.923 0.462 CA 1.228 14 residues pruned to eliminate duplicates Z: 12 22.300 2.012 0.548 0.917 1.000 0.727 N 1.523 12 residues pruned to eliminate duplicates Z: 10 5.078 1.642 0.505 0.477 0.889 0.667 CB 0.789 Z: 10 14.761 1.912 0.852 0.833 0.889 0.667 CB 1.173 10 residues pruned to eliminate duplicates Z: 15 29.903 2.185 0.764 0.849 1.000 0.714 CA 1.537 15 residues pruned to eliminate duplicates Z: 7 12.261 1.893 0.743 0.781 1.000 1.000 CB 1.185 10 residues pruned to eliminate duplicates Z: 39 17.483 1.825 0.475 0.371 0.816 0.526 CB 1.483 39 residues pruned to eliminate duplicates Z: 8 10.902 2.104 0.585 0.325 0.857 0.571 O 1.746 7 residues pruned to eliminate duplicates Z: 27 29.232 2.197 0.721 0.613 0.885 0.654 CA 1.540 27 residues pruned to eliminate duplicates Z: 11 10.192 1.719 0.380 0.826 0.900 0.700 CB 1.138 11 residues pruned to eliminate duplicates Z: 10 11.103 1.890 0.336 0.786 1.000 0.778 CA 1.139 10 residues pruned to eliminate duplicates Z: 9 11.937 1.823 0.136 0.891 1.000 0.750 CB 1.465 9 residues pruned to eliminate duplicates Z: 7 4.209 1.736 -0.095 0.399 0.833 0.667 CA 1.459 8 residues pruned to eliminate duplicates Z: 7 4.656 1.702 0.108 0.470 0.833 0.500 CB 1.247 7 residues pruned to eliminate duplicates Z: 7 5.348 1.776 0.284 0.745 0.833 0.667 CB 0.923 7 residues pruned to eliminate duplicates Z: 9 25.983 2.260 0.669 0.904 1.000 0.875 CB 1.735 9 residues pruned to eliminate duplicates Z: 29 25.579 1.992 0.618 0.606 0.893 0.714 CB 1.519 33 residues pruned to eliminate duplicates Z: 30 22.073 1.950 0.612 0.523 0.897 0.690 CB 1.422 30 residues pruned to eliminate duplicates Z: 8 8.023 1.909 0.627 0.213 1.000 0.429 O 1.370 8 residues pruned to eliminate duplicates Z: 7 5.812 1.729 -0.012 0.804 1.000 1.000 CB 1.065 Z: 12 20.528 2.105 0.569 0.760 1.000 0.727 CA 1.488 12 residues pruned to eliminate duplicates Z: 8 3.070 1.401 0.104 0.398 0.857 0.571 CA 0.973 Z: 11 14.968 1.845 1.021 0.583 0.900 0.700 CB 1.303 10 residues pruned to eliminate duplicates Z: 16 23.076 2.079 0.396 0.773 1.000 0.667 CA 1.613 17 residues pruned to eliminate duplicates Z: 8 9.789 1.908 0.564 0.718 0.857 0.857 CB 1.188 Z: 6 4.177 1.547 0.459 0.461 0.800 0.600 CB 1.076 Z: 8 14.637 1.996 0.744 0.738 0.857 0.571 N 1.498 8 residues pruned to eliminate duplicates Z: 6 4.199 1.610 0.590 0.479 0.800 0.800 CA 0.937 Z: 24 22.058 2.178 0.424 0.617 0.870 0.609 CB 1.527 24 residues pruned to eliminate duplicates Z: 9 22.884 2.077 0.777 0.905 1.000 1.000 CA 1.561 9 residues pruned to eliminate duplicates Z: 16 32.528 2.103 1.056 0.891 0.933 0.400 CB 1.496 16 residues pruned to eliminate duplicates Z: 8 5.131 1.687 0.267 0.503 0.857 0.571 CB 1.055 6 residues pruned to eliminate duplicates Z: 8 7.949 1.641 0.365 0.703 1.000 1.000 CB 1.115 8 residues pruned to eliminate duplicates Z: 9 9.594 1.773 0.671 0.669 1.000 0.750 CB 0.980 9 residues pruned to eliminate duplicates Z: 14 19.825 1.863 0.613 0.880 1.000 0.923 CA 1.326 11 residues pruned to eliminate duplicates Z: 14 3.796 1.491 -0.035 0.340 0.769 0.308 CB 1.132 Z: 6 3.112 1.266 0.783 0.393 0.800 0.400 CA 0.862 6 residues pruned to eliminate duplicates Z: 11 25.242 1.993 0.841 0.877 1.000 0.800 CA 1.580 9 residues pruned to eliminate duplicates Z: 7 14.428 2.119 0.511 0.833 1.000 0.667 CA 1.380 7 residues pruned to eliminate duplicates Z: 7 5.714 1.671 0.573 0.552 0.833 0.833 CA 1.013 7 residues pruned to eliminate duplicates Z: 6 10.874 1.796 0.645 0.658 1.000 0.800 CB 1.421 6 residues pruned to eliminate duplicates Z: 13 5.249 1.702 0.232 0.388 0.833 0.500 CB 0.977 11 residues pruned to eliminate duplicates Z: 7 2.492 1.460 0.107 0.389 1.000 0.667 CB 0.708 Z: 17 6.739 1.717 0.244 0.241 0.750 0.250 CA 1.419 17 residues pruned to eliminate duplicates Z: 9 16.150 2.200 0.224 0.845 1.000 0.750 CA 1.577 9 residues pruned to eliminate duplicates Z: 10 13.844 1.684 1.279 0.738 0.889 0.556 CB 1.092 10 residues pruned to eliminate duplicates Z: 12 20.401 2.285 0.318 0.885 1.000 0.636 CA 1.475 12 residues pruned to eliminate duplicates Z: 12 10.591 1.618 0.788 0.692 0.818 0.455 CB 1.131 12 residues pruned to eliminate duplicates Z: 6 4.154 1.537 -0.105 0.637 1.000 0.600 CB 1.187 Z: 9 4.400 1.573 0.396 0.416 0.750 0.500 CB 1.031 Z: 7 5.230 1.421 0.604 0.756 0.833 0.500 CA 0.894 Z: 8 4.368 1.760 0.728 0.520 0.714 0.429 CB 0.745 8 residues pruned to eliminate duplicates Z: 16 28.000 2.269 0.545 0.858 1.000 0.667 CA 1.518 16 residues pruned to eliminate duplicates Z: 6 2.234 1.651 0.314 0.291 0.800 0.400 CB 0.727 Z: 28 30.282 2.142 0.549 0.697 1.000 0.741 CA 1.468 18 residues pruned to eliminate duplicates Z: 8 4.168 1.580 0.357 0.312 0.714 0.714 N 1.267 8 residues pruned to eliminate duplicates Z: 6 4.805 1.849 0.062 0.680 0.800 0.600 CB 1.160 Z: 13 11.544 1.813 0.289 0.826 1.000 0.583 CB 1.075 13 residues pruned to eliminate duplicates Z: 7 6.032 2.013 -0.054 0.722 1.000 1.000 CB 1.058 7 residues pruned to eliminate duplicates Z: 27 36.874 2.184 0.792 0.700 1.000 0.731 CB 1.540 27 residues pruned to eliminate duplicates Z: 6 2.257 1.459 0.250 0.699 1.000 0.400 CB 0.462 Z: 8 5.008 1.743 0.353 0.744 1.000 0.429 CB 0.645 8 residues pruned to eliminate duplicates Z: 13 11.479 1.799 0.771 0.510 0.750 0.583 CB 1.372 13 residues pruned to eliminate duplicates Z: 12 3.450 1.798 -0.157 0.355 0.727 0.545 CB 1.104 11 residues pruned to eliminate duplicates Z: 16 31.582 2.001 1.108 0.880 0.933 0.400 CA 1.501 16 residues pruned to eliminate duplicates Z: 22 11.764 1.780 0.335 0.543 0.905 0.476 CA 1.145 22 residues pruned to eliminate duplicates Z: 10 3.950 1.555 0.281 0.274 0.778 0.444 CB 1.097 Z: 10 18.662 2.091 0.433 0.868 1.000 0.889 CA 1.518 9 residues pruned to eliminate duplicates Z: 7 3.527 1.592 0.344 0.659 0.833 0.667 CB 0.696 Z: 6 3.509 1.458 0.448 0.431 0.800 0.600 CB 0.998 Z: 8 2.062 1.448 0.126 0.313 0.571 0.429 N 1.029 Z: 17 35.375 2.208 0.797 0.870 1.000 0.688 CA 1.627 17 residues pruned to eliminate duplicates Z: 11 4.062 1.684 0.179 0.195 0.800 0.300 CB 1.164 11 residues pruned to eliminate duplicates Z: 15 23.882 2.147 0.649 0.881 0.929 0.714 CA 1.406 15 residues pruned to eliminate duplicates Z: 13 20.446 1.959 0.588 0.895 1.000 0.917 CA 1.360 14 residues pruned to eliminate duplicates Z: 9 10.012 1.883 0.261 0.589 0.875 0.750 CA 1.565 9 residues pruned to eliminate duplicates Z: 11 8.575 1.932 0.365 0.652 0.600 0.300 CA 1.487 11 residues pruned to eliminate duplicates Z: 11 6.431 1.717 0.271 0.501 0.800 0.500 CB 1.164 Z: 9 9.545 1.938 0.648 0.736 0.875 0.875 CA 0.977 9 residues pruned to eliminate duplicates Z: 19 15.666 1.968 0.409 0.597 0.833 0.722 CA 1.457 19 residues pruned to eliminate duplicates Z: 9 5.789 1.817 0.190 0.540 0.750 0.250 CB 1.214 6 residues pruned to eliminate duplicates Z: 9 8.717 1.630 0.825 0.491 0.750 0.500 CB 1.394 Z: 25 34.631 2.213 0.853 0.817 0.917 0.708 CB 1.428 25 residues pruned to eliminate duplicates Z: 9 11.374 1.873 0.639 0.825 1.000 0.875 CA 0.989 8 residues pruned to eliminate duplicates 7 1.207 1.215 0.220 0.328 0.667 0.500 CB 0.602 ? Z: 11 24.337 2.165 0.860 0.791 1.000 0.700 CA 1.480 11 residues pruned to eliminate duplicates Z: 10 13.844 1.871 0.507 0.830 0.889 0.333 CB 1.384 10 residues pruned to eliminate duplicates Z: 7 4.331 1.379 0.677 0.794 0.833 0.833 CB 0.709 Z: 29 23.996 2.016 0.516 0.552 0.929 0.571 CB 1.519 29 residues pruned to eliminate duplicates Z: 6 6.184 1.706 1.256 0.300 0.800 0.600 CB 1.123 Z: 19 15.400 1.998 0.453 0.550 0.833 0.611 CA 1.429 28 residues pruned to eliminate duplicates Z: 11 23.645 2.107 0.723 0.829 1.000 0.800 CA 1.550 11 residues pruned to eliminate duplicates Z: 10 9.172 1.652 0.602 0.449 1.000 0.556 CB 1.216 9 residues pruned to eliminate duplicates Z: 14 11.560 1.800 0.324 0.832 0.923 0.692 CB 1.095 14 residues pruned to eliminate duplicates 6 2.000 1.369 0.115 0.488 1.000 0.800 CB 0.593 ? Z: 12 7.214 1.716 0.457 0.339 0.727 0.545 CB 1.425 12 residues pruned to eliminate duplicates Z: 10 6.079 1.382 0.305 0.535 1.000 0.778 CA 1.085 10 residues pruned to eliminate duplicates Z: 9 4.762 1.424 0.665 0.215 0.875 0.500 N 1.135 7 residues pruned to eliminate duplicates Z: 7 2.072 1.206 0.253 0.398 0.667 0.500 CB 0.936 Z: 14 10.927 1.880 0.394 0.372 0.846 0.692 CB 1.568 14 residues pruned to eliminate duplicates Z: 26 31.313 2.200 0.638 0.705 0.960 0.560 CA 1.503 26 residues pruned to eliminate duplicates Z: 7 4.605 1.240 0.482 0.665 0.833 0.667 C 1.054 Z: 8 3.887 1.694 -0.132 0.781 0.857 0.714 CB 0.911 8 residues pruned to eliminate duplicates Z: 12 16.239 2.046 0.815 0.523 0.727 0.455 N 1.771 Z: 10 10.833 1.927 0.701 0.758 0.889 0.667 CA 0.985 10 residues pruned to eliminate duplicates Z: 11 18.996 2.010 0.882 0.700 0.900 0.600 N 1.470 11 residues pruned to eliminate duplicates 6 1.769 1.393 0.344 0.382 0.800 0.600 O 0.599 ? Z: 6 6.564 1.472 0.492 0.856 1.000 0.800 CA 0.987 7 residues pruned to eliminate duplicates Z: 11 16.193 1.995 0.736 0.477 1.000 0.600 CA 1.513 11 residues pruned to eliminate duplicates Z: 17 6.281 1.610 0.373 0.207 0.812 0.500 CA 1.237 17 residues pruned to eliminate duplicates Z: 34 24.330 2.017 0.434 0.547 0.970 0.697 CA 1.443 41 residues pruned to eliminate duplicates Z: 11 13.993 1.914 0.534 0.416 1.000 0.800 CA 1.644 11 residues pruned to eliminate duplicates Z: 7 2.066 1.337 0.240 0.322 0.667 0.333 CA 0.928 Z: 13 11.038 1.868 0.787 0.293 0.833 0.750 N 1.444 13 residues pruned to eliminate duplicates Z: 11 7.796 1.648 0.337 0.488 0.900 0.600 CA 1.258 Z: 11 9.682 1.826 0.501 0.569 1.000 0.800 CB 1.045 11 residues pruned to eliminate duplicates Z: 11 20.256 2.009 0.616 0.855 0.900 0.900 CB 1.617 11 residues pruned to eliminate duplicates Z: 14 25.766 2.226 0.629 0.869 1.000 0.385 CB 1.440 14 residues pruned to eliminate duplicates Z: 8 10.295 2.029 0.367 0.889 1.000 1.000 CA 1.010 8 residues pruned to eliminate duplicates Z: 6 3.697 1.721 0.366 0.551 0.600 0.600 N 1.115 6 residues pruned to eliminate duplicates Z: 8 8.940 1.682 0.561 0.677 0.857 0.857 N 1.277 7 residues pruned to eliminate duplicates Z: 14 11.540 1.887 0.555 0.574 0.846 0.692 CA 1.201 14 residues pruned to eliminate duplicates 11 1.789 1.382 0.273 0.242 0.600 0.200 N 0.722 ? Using tripeptides from previous cycle as seeds Z: 12 10.212 1.770 0.690 0.508 0.818 0.545 N 1.248 12 residues pruned to eliminate duplicates Z: 8 17.338 1.933 0.775 0.702 1.000 0.857 CB 1.588 20 residues pruned to eliminate duplicates Z: 6 3.231 1.508 0.768 0.368 0.600 0.200 O 1.040 Z: 9 16.646 1.942 1.218 0.702 0.750 0.625 CB 1.515 6 residues pruned to eliminate duplicates Z: 8 5.072 1.599 0.569 0.413 1.000 0.714 CA 0.837 8 residues pruned to eliminate duplicates Z: 8 4.771 1.589 0.560 0.362 0.714 0.429 CA 1.182 7 residues pruned to eliminate duplicates Z: 7 6.142 1.994 0.133 0.860 0.833 0.833 CB 0.980 6 residues pruned to eliminate duplicates Z: 6 10.078 2.035 0.408 0.841 1.000 1.000 CB 1.173 8 residues pruned to eliminate duplicates Z: 8 5.205 1.886 -0.107 0.791 0.857 0.857 CB 1.056 8 residues pruned to eliminate duplicates Z: 7 6.084 1.877 0.151 0.791 1.000 1.000 CB 0.891 5 residues pruned to eliminate duplicates Z: 7 5.593 2.001 0.111 0.839 1.000 0.833 CB 0.767 7 residues pruned to eliminate duplicates Z: 8 5.350 1.717 0.223 0.727 0.857 0.857 CB 0.916 8 residues pruned to eliminate duplicates Z: 17 7.583 1.663 0.322 0.374 0.938 0.500 CB 1.053 16 residues pruned to eliminate duplicates 7 1.455 1.509 0.446 0.168 0.500 0.333 CB 0.815 ? Z: 6 2.857 1.442 0.144 0.328 0.800 0.600 CB 1.169 6 residues pruned to eliminate duplicates Z: 8 10.668 1.893 0.229 0.680 1.000 0.857 CB 1.468 17 residues pruned to eliminate duplicates Z: 6 5.146 1.568 0.391 0.341 1.000 0.800 CA 1.255 6 residues pruned to eliminate duplicates Z: 11 6.946 1.633 0.083 0.575 0.900 0.900 CB 1.284 11 residues pruned to eliminate duplicates Z: 11 6.426 1.493 0.618 0.522 0.900 0.300 CB 0.914 7 residues pruned to eliminate duplicates Z: 6 2.883 1.602 -0.252 0.843 1.000 0.600 CB 0.801 7 residues pruned to eliminate duplicates Z: 7 4.061 1.333 0.670 0.310 1.000 0.500 N 0.919 18 residues pruned to eliminate duplicates Z: 12 8.646 1.759 0.459 0.300 1.000 0.364 CA 1.270 12 residues pruned to eliminate duplicates Z: 7 4.188 1.545 0.456 0.415 0.833 0.500 CA 0.998 7 residues pruned to eliminate duplicates Z: 13 7.855 1.747 0.172 0.414 1.000 0.417 CB 1.212 13 residues pruned to eliminate duplicates Z: 12 8.194 1.792 0.137 0.385 1.000 0.455 CA 1.369 12 residues pruned to eliminate duplicates Z: 13 10.544 1.786 0.368 0.453 1.000 0.333 CB 1.307 14 residues pruned to eliminate duplicates Z: 6 3.310 1.598 0.386 0.322 1.000 0.600 CA 0.812 Z: 10 11.179 2.170 0.223 0.625 0.889 0.667 CA 1.404 14 residues pruned to eliminate duplicates Z: 9 16.315 2.234 0.504 0.636 1.000 0.875 CA 1.511 10 residues pruned to eliminate duplicates Z: 8 14.213 2.188 0.111 0.836 1.000 0.571 CA 1.653 8 residues pruned to eliminate duplicates Z: 39 24.807 1.984 0.505 0.551 0.895 0.474 CB 1.433 39 residues pruned to eliminate duplicates Z: 17 13.335 1.834 0.404 0.554 0.938 0.625 CB 1.310 13 residues pruned to eliminate duplicates Z: 9 12.807 1.972 0.373 0.698 1.000 0.500 CA 1.396 9 residues pruned to eliminate duplicates Z: 14 15.766 1.862 0.805 0.505 0.923 0.462 CA 1.402 18 residues pruned to eliminate duplicates Z: 9 14.396 2.031 0.863 0.697 0.875 0.750 CA 1.284 9 residues pruned to eliminate duplicates Z: 16 24.597 2.330 0.301 0.700 1.000 0.733 CA 1.745 17 residues pruned to eliminate duplicates Z: 14 19.820 2.160 0.240 0.746 1.000 0.692 CA 1.646 14 residues pruned to eliminate duplicates Z: 16 25.018 2.349 0.215 0.722 1.000 0.733 CA 1.851 16 residues pruned to eliminate duplicates Z: 16 20.945 2.345 0.185 0.698 0.933 0.733 CA 1.740 16 residues pruned to eliminate duplicates Z: 15 25.080 2.300 0.324 0.762 1.000 0.714 CA 1.745 15 residues pruned to eliminate duplicates Z: 11 20.823 2.325 0.403 0.850 1.000 1.000 CA 1.495 11 residues pruned to eliminate duplicates Z: 14 21.665 2.257 0.336 0.707 0.923 0.615 CA 1.789 14 residues pruned to eliminate duplicates Z: 16 25.307 2.294 0.353 0.728 1.000 0.733 CA 1.714 17 residues pruned to eliminate duplicates Z: 12 23.849 2.305 0.592 0.907 1.000 0.818 CA 1.393 12 residues pruned to eliminate duplicates Z: 12 26.725 2.317 0.629 0.886 1.000 0.636 CA 1.540 12 residues pruned to eliminate duplicates Z: 12 29.177 2.296 0.788 0.920 1.000 0.818 CA 1.510 12 residues pruned to eliminate duplicates Z: 18 26.629 2.160 0.618 0.648 0.941 0.412 CB 1.709 18 residues pruned to eliminate duplicates Z: 29 25.949 2.120 0.463 0.596 0.929 0.607 CA 1.553 29 residues pruned to eliminate duplicates Z: 26 37.648 2.213 0.754 0.737 1.000 0.600 CA 1.568 28 residues pruned to eliminate duplicates Z: 18 37.862 2.399 0.585 0.806 1.000 0.765 CB 1.849 18 residues pruned to eliminate duplicates Z: 26 30.151 2.207 0.538 0.675 0.960 0.560 CB 1.575 26 residues pruned to eliminate duplicates Z: 25 42.286 2.306 0.880 0.753 0.958 0.667 CB 1.658 25 residues pruned to eliminate duplicates Z: 16 42.038 2.405 0.926 0.887 0.933 0.533 CA 1.810 16 residues pruned to eliminate duplicates Z: 25 39.792 2.247 0.868 0.742 1.000 0.625 CA 1.558 25 residues pruned to eliminate duplicates Z: 24 39.114 2.244 0.865 0.737 1.000 0.522 CB 1.576 24 residues pruned to eliminate duplicates Z: 21 39.804 2.333 0.910 0.714 1.000 0.550 CB 1.645 21 residues pruned to eliminate duplicates Z: 27 33.061 2.176 0.693 0.704 0.923 0.615 CB 1.584 27 residues pruned to eliminate duplicates Z: 26 36.559 2.199 0.829 0.697 1.000 0.640 CA 1.519 26 residues pruned to eliminate duplicates Z: 19 35.494 2.175 0.979 0.855 0.944 0.333 CA 1.518 19 residues pruned to eliminate duplicates Z: 26 37.203 2.234 0.704 0.720 1.000 0.560 CB 1.603 26 residues pruned to eliminate duplicates Z: 25 35.680 2.261 0.855 0.724 0.917 0.500 CB 1.548 25 residues pruned to eliminate duplicates Z: 27 30.345 2.130 0.774 0.691 0.923 0.423 CB 1.433 27 residues pruned to eliminate duplicates Z: 22 33.836 2.236 0.882 0.697 0.905 0.429 CB 1.620 22 residues pruned to eliminate duplicates Z: 28 32.003 2.097 0.867 0.658 0.926 0.519 CA 1.467 28 residues pruned to eliminate duplicates Z: 27 35.458 2.191 0.789 0.684 0.962 0.538 CB 1.559 27 residues pruned to eliminate duplicates Z: 41 48.170 2.214 0.820 0.699 0.950 0.675 CA 1.659 49 residues pruned to eliminate duplicates Z: 19 36.588 2.190 1.029 0.865 1.000 0.278 CB 1.422 19 residues pruned to eliminate duplicates Z: 52 42.063 2.159 0.632 0.672 0.941 0.608 CB 1.515 52 residues pruned to eliminate duplicates Z: 20 23.084 2.213 0.451 0.654 0.842 0.684 CB 1.696 20 residues pruned to eliminate duplicates Z: 20 24.691 2.202 0.627 0.660 0.842 0.579 CB 1.619 20 residues pruned to eliminate duplicates Z: 21 23.538 2.118 0.537 0.613 0.900 0.650 N 1.614 21 residues pruned to eliminate duplicates Z: 32 21.296 1.984 0.409 0.495 0.903 0.548 CB 1.522 32 residues pruned to eliminate duplicates Z: 29 26.156 2.080 0.552 0.551 0.929 0.750 CB 1.569 29 residues pruned to eliminate duplicates Z: 20 27.425 2.262 0.445 0.705 0.947 0.737 CB 1.687 20 residues pruned to eliminate duplicates Z: 18 33.301 2.348 0.547 0.759 0.941 0.882 CA 1.876 18 residues pruned to eliminate duplicates Z: 23 26.385 2.106 0.826 0.653 0.864 0.636 CB 1.469 23 residues pruned to eliminate duplicates Z: 28 30.688 2.077 0.713 0.631 0.926 0.630 CB 1.585 28 residues pruned to eliminate duplicates Z: 19 30.762 2.287 0.512 0.709 0.944 0.722 CB 1.836 19 residues pruned to eliminate duplicates Z: 29 25.410 2.034 0.528 0.565 0.929 0.679 CB 1.562 29 residues pruned to eliminate duplicates Z: 29 27.852 2.057 0.654 0.595 0.929 0.679 CB 1.521 29 residues pruned to eliminate duplicates Z: 30 23.507 1.971 0.545 0.567 0.897 0.621 CB 1.498 30 residues pruned to eliminate duplicates Z: 29 26.615 2.040 0.521 0.583 0.964 0.750 CB 1.551 29 residues pruned to eliminate duplicates Z: 30 25.456 2.011 0.582 0.556 0.862 0.655 CB 1.632 30 residues pruned to eliminate duplicates Z: 30 29.037 2.064 0.601 0.572 0.931 0.690 CB 1.634 30 residues pruned to eliminate duplicates Z: 31 25.427 1.978 0.551 0.579 0.900 0.733 CB 1.559 31 residues pruned to eliminate duplicates Z: 25 27.085 2.126 0.608 0.662 0.917 0.750 CB 1.518 25 residues pruned to eliminate duplicates Z: 28 28.837 2.068 0.619 0.610 0.926 0.630 CB 1.613 28 residues pruned to eliminate duplicates Z: 30 24.183 2.058 0.400 0.588 0.931 0.655 CB 1.539 30 residues pruned to eliminate duplicates Z: 46 24.139 1.957 0.579 0.519 0.867 0.556 CB 1.318 41 residues pruned to eliminate duplicates Z: 11 14.961 2.064 0.479 0.756 0.800 0.600 CA 1.543 11 residues pruned to eliminate duplicates Z: 15 13.385 1.998 0.278 0.670 0.857 0.643 CB 1.397 15 residues pruned to eliminate duplicates Z: 13 13.710 1.992 0.330 0.597 0.833 0.500 N 1.634 13 residues pruned to eliminate duplicates Z: 45 25.794 2.026 0.486 0.501 0.886 0.591 CB 1.456 45 residues pruned to eliminate duplicates Z: 17 17.874 1.877 0.791 0.601 0.875 0.625 CB 1.379 17 residues pruned to eliminate duplicates Z: 11 21.870 2.126 0.658 0.812 0.900 0.800 CB 1.661 11 residues pruned to eliminate duplicates Z: 12 14.752 1.969 0.703 0.735 0.818 0.636 CB 1.313 12 residues pruned to eliminate duplicates Z: 13 19.367 1.898 0.679 0.765 0.917 0.500 CB 1.512 13 residues pruned to eliminate duplicates Z: 12 17.789 2.002 0.856 0.686 0.818 0.636 CB 1.487 12 residues pruned to eliminate duplicates Z: 15 15.039 1.816 0.699 0.654 0.857 0.429 CB 1.317 15 residues pruned to eliminate duplicates Z: 14 10.099 1.788 0.288 0.744 0.846 0.692 CB 1.155 14 residues pruned to eliminate duplicates Z: 10 7.941 1.630 0.333 0.620 0.889 0.556 CB 1.225 9 residues pruned to eliminate duplicates Z: 13 14.288 1.782 0.355 0.833 1.000 0.750 CB 1.281 13 residues pruned to eliminate duplicates Z: 12 13.567 1.903 0.169 0.860 1.000 0.727 CB 1.353 12 residues pruned to eliminate duplicates Z: 15 12.563 1.743 0.289 0.693 1.000 0.500 CB 1.252 14 residues pruned to eliminate duplicates Z: 12 17.144 1.931 0.642 0.804 0.909 0.636 CB 1.374 16 residues pruned to eliminate duplicates Z: 11 11.666 1.739 0.523 0.802 0.900 0.500 CB 1.189 11 residues pruned to eliminate duplicates Z: 15 11.263 1.734 0.498 0.634 0.786 0.357 CB 1.301 15 residues pruned to eliminate duplicates Z: 15 10.545 1.780 0.220 0.597 0.857 0.500 CB 1.381 15 residues pruned to eliminate duplicates Z: 15 13.491 1.772 0.761 0.664 0.786 0.500 CB 1.264 15 residues pruned to eliminate duplicates Z: 16 13.294 1.707 0.586 0.729 0.933 0.600 CB 1.104 13 residues pruned to eliminate duplicates Z: 6 8.636 1.931 0.701 0.414 1.000 0.600 N 1.287 6 residues pruned to eliminate duplicates Z: 26 13.864 1.980 0.381 0.381 0.840 0.520 CB 1.370 38 residues pruned to eliminate duplicates Z: 25 15.384 2.033 0.273 0.414 0.875 0.500 CB 1.517 25 residues pruned to eliminate duplicates Z: 15 5.340 1.701 0.286 0.265 0.786 0.357 CB 1.085 15 residues pruned to eliminate duplicates Z: 13 11.314 1.998 0.313 0.430 0.917 0.583 CB 1.460 13 residues pruned to eliminate duplicates Z: 45 24.578 2.091 0.370 0.478 0.864 0.636 CB 1.532 41 residues pruned to eliminate duplicates Z: 6 3.913 1.344 0.662 0.220 1.000 0.400 O 1.089 6 residues pruned to eliminate duplicates Z: 32 22.909 2.121 0.393 0.493 0.903 0.645 CB 1.554 32 residues pruned to eliminate duplicates Z: 33 23.410 2.087 0.316 0.529 0.938 0.594 CB 1.562 33 residues pruned to eliminate duplicates Z: 11 8.183 2.050 0.245 0.444 0.800 0.700 CB 1.343 11 residues pruned to eliminate duplicates Z: 48 22.548 2.008 0.360 0.483 0.894 0.638 CB 1.371 48 residues pruned to eliminate duplicates Z: 7 6.168 1.802 0.614 0.359 0.833 0.667 CB 1.210 7 residues pruned to eliminate duplicates Z: 26 18.834 2.038 0.269 0.529 0.920 0.680 CB 1.538 26 residues pruned to eliminate duplicates Z: 19 19.090 2.149 0.355 0.541 0.833 0.556 CB 1.781 19 residues pruned to eliminate duplicates Z: 19 18.457 2.129 0.303 0.541 0.833 0.611 CA 1.807 19 residues pruned to eliminate duplicates Z: 13 8.281 2.004 0.046 0.325 0.833 0.333 CA 1.659 13 residues pruned to eliminate duplicates Z: 33 24.291 2.080 0.347 0.552 0.906 0.688 CB 1.607 33 residues pruned to eliminate duplicates Z: 23 13.899 1.977 0.280 0.434 0.773 0.500 CB 1.623 23 residues pruned to eliminate duplicates Z: 35 20.263 2.086 0.329 0.461 0.824 0.529 CB 1.584 35 residues pruned to eliminate duplicates Z: 19 16.796 2.167 0.257 0.563 0.833 0.722 CA 1.641 19 residues pruned to eliminate duplicates Z: 20 17.782 2.077 0.469 0.518 0.789 0.579 CA 1.663 20 residues pruned to eliminate duplicates Z: 24 26.835 2.060 0.588 0.624 0.957 0.652 CB 1.590 24 residues pruned to eliminate duplicates Z: 9 24.464 2.186 0.745 0.773 1.000 0.625 CB 1.781 9 residues pruned to eliminate duplicates Z: 26 20.882 2.028 0.356 0.538 0.920 0.640 CB 1.591 26 residues pruned to eliminate duplicates Z: 23 24.732 2.123 0.465 0.583 1.000 0.636 CB 1.566 23 residues pruned to eliminate duplicates Z: 10 23.657 2.175 0.613 0.779 1.000 0.778 CA 1.757 10 residues pruned to eliminate duplicates Z: 15 13.519 2.059 0.228 0.511 0.857 0.571 CB 1.648 15 residues pruned to eliminate duplicates Z: 24 20.622 2.071 0.394 0.529 0.913 0.609 CB 1.586 24 residues pruned to eliminate duplicates Z: 18 12.792 1.968 0.543 0.428 0.882 0.353 CB 1.248 18 residues pruned to eliminate duplicates Z: 15 12.968 1.981 0.465 0.518 0.857 0.500 CB 1.369 15 residues pruned to eliminate duplicates Z: 18 12.975 1.943 0.392 0.440 0.941 0.353 CB 1.316 18 residues pruned to eliminate duplicates Z: 8 13.922 2.050 0.424 0.731 1.000 0.714 CA 1.465 8 residues pruned to eliminate duplicates Z: 19 15.203 1.966 0.551 0.465 0.889 0.500 CB 1.371 19 residues pruned to eliminate duplicates Z: 18 14.665 1.875 0.803 0.447 0.882 0.471 CB 1.259 18 residues pruned to eliminate duplicates Z: 11 17.124 1.948 0.899 0.864 0.900 0.600 CA 1.192 12 residues pruned to eliminate duplicates Z: 10 21.717 2.030 1.127 0.849 1.000 0.889 CA 1.242 10 residues pruned to eliminate duplicates Z: 10 14.765 1.998 0.919 0.842 0.889 0.667 CA 1.076 10 residues pruned to eliminate duplicates Z: 17 12.979 2.056 0.704 0.517 0.750 0.500 CB 1.214 17 residues pruned to eliminate duplicates Z: 13 10.875 1.816 0.747 0.609 0.917 0.417 CA 0.973 13 residues pruned to eliminate duplicates Z: 18 13.613 1.987 0.551 0.440 0.824 0.471 CB 1.383 18 residues pruned to eliminate duplicates Z: 18 28.891 2.251 0.741 0.608 0.941 0.529 CA 1.713 18 residues pruned to eliminate duplicates Z: 19 32.053 2.243 0.732 0.735 0.944 0.889 CA 1.667 19 residues pruned to eliminate duplicates Z: 19 23.284 2.224 0.639 0.597 0.889 0.722 CA 1.545 19 residues pruned to eliminate duplicates Z: 11 10.483 2.161 0.412 0.336 0.800 0.200 CB 1.623 11 residues pruned to eliminate duplicates Z: 20 31.138 2.140 0.884 0.666 0.947 0.737 CA 1.603 20 residues pruned to eliminate duplicates Z: 17 35.018 2.352 0.824 0.741 1.000 0.625 CA 1.644 17 residues pruned to eliminate duplicates Z: 20 25.581 2.123 0.793 0.636 0.895 0.684 CA 1.516 20 residues pruned to eliminate duplicates Z: 19 36.508 2.274 0.968 0.722 0.944 0.611 CA 1.666 19 residues pruned to eliminate duplicates Z: 14 34.185 2.231 0.951 0.848 1.000 0.462 CB 1.615 14 residues pruned to eliminate duplicates Z: 20 32.552 2.219 0.689 0.695 0.947 0.632 CA 1.760 20 residues pruned to eliminate duplicates Z: 16 32.048 2.073 0.930 0.865 1.000 0.733 CA 1.515 16 residues pruned to eliminate duplicates Z: 19 35.128 2.216 0.880 0.701 0.944 0.667 CA 1.752 20 residues pruned to eliminate duplicates Z: 16 28.259 2.120 1.017 0.828 0.800 0.333 CA 1.606 16 residues pruned to eliminate duplicates Z: 19 37.342 2.236 0.783 0.742 1.000 0.722 CA 1.777 19 residues pruned to eliminate duplicates Z: 21 29.325 2.153 0.909 0.667 0.850 0.500 CA 1.608 21 residues pruned to eliminate duplicates Z: 20 34.394 2.211 0.761 0.698 1.000 0.632 CA 1.691 20 residues pruned to eliminate duplicates Z: 17 18.223 2.087 0.587 0.579 0.875 0.500 CB 1.457 17 residues pruned to eliminate duplicates Z: 15 21.077 2.146 0.666 0.616 0.857 0.500 CA 1.647 19 residues pruned to eliminate duplicates Z: 11 19.470 2.114 0.736 0.717 1.000 0.600 CA 1.379 11 residues pruned to eliminate duplicates Z: 15 22.883 2.114 0.828 0.627 0.929 0.571 CB 1.512 18 residues pruned to eliminate duplicates Z: 12 16.674 1.986 0.794 0.733 1.000 0.636 CA 1.144 12 residues pruned to eliminate duplicates Z: 16 18.909 2.075 0.746 0.557 0.867 0.600 CA 1.472 16 residues pruned to eliminate duplicates Z: 11 17.820 2.103 0.750 0.713 0.900 0.700 CA 1.403 11 residues pruned to eliminate duplicates Z: 16 20.186 2.132 0.634 0.588 0.933 0.600 CB 1.474 15 residues pruned to eliminate duplicates Z: 12 18.339 2.150 0.693 0.598 1.000 0.636 CA 1.383 12 residues pruned to eliminate duplicates Z: 16 22.090 2.117 0.744 0.628 0.867 0.667 CB 1.580 17 residues pruned to eliminate duplicates Z: 6 2.929 1.419 0.135 0.407 1.000 0.600 CB 0.897 6 residues pruned to eliminate duplicates 244 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 6 D: 7 E: 7 F: 6 G: 6 H: 14 I: 11 J: 15 K: 63 L: 14 M: 46 N: 17 O: 15 CC for partial structure against native data = 24.03 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.493, Connect. = 0.670 for dens.mod. cycle 1 = 0.300, Contrast = 0.560, Connect. = 0.701 for dens.mod. cycle 2 = 0.300, Contrast = 0.617, Connect. = 0.733 for dens.mod. cycle 3 = 0.300, Contrast = 0.606, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.597, Connect. = 0.740 for dens.mod. cycle 6 = 0.300, Contrast = 0.595, Connect. = 0.742 for dens.mod. cycle 7 = 0.300, Contrast = 0.591, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.590, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.587, Connect. = 0.747 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2447 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 498 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 41.908 2.351 0.875 0.882 1.000 0.625 CB 1.721 B: 17 36.511 2.308 0.648 0.909 1.000 0.875 CA 1.702 17 residues pruned to eliminate duplicates C: 48 26.960 1.984 0.466 0.524 0.894 0.511 CB 1.478 D: 20 11.139 1.881 0.497 0.462 0.789 0.474 CB 1.194 16 residues pruned to eliminate duplicates E: 14 27.484 2.188 0.982 0.809 0.846 0.462 CB 1.586 F: 17 41.467 2.349 0.837 0.929 1.000 0.812 CA 1.682 17 residues pruned to eliminate duplicates G: 8 18.121 2.218 0.474 0.787 1.000 0.714 N 1.627 H: 17 34.448 2.305 0.868 0.903 0.938 0.750 CA 1.521 17 residues pruned to eliminate duplicates I: 14 29.727 2.153 0.743 0.879 1.000 0.846 CA 1.594 14 residues pruned to eliminate duplicates J: 10 23.063 2.117 0.719 0.913 0.889 0.889 CA 1.682 K: 15 22.703 2.076 0.639 0.831 0.929 0.786 CA 1.443 15 residues pruned to eliminate duplicates L: 10 24.395 2.222 0.745 0.896 0.889 0.889 N 1.690 M: 12 25.386 2.282 0.391 0.907 1.000 0.818 CA 1.714 N: 8 16.865 2.179 0.448 0.777 1.000 0.857 N 1.581 8 residues pruned to eliminate duplicates O: 10 20.081 2.071 0.397 0.893 1.000 0.889 CB 1.662 10 residues pruned to eliminate duplicates P: 19 26.270 2.189 0.597 0.724 0.889 0.722 CB 1.628 10 residues pruned to eliminate duplicates Q: 15 25.973 2.110 0.789 0.818 0.857 0.571 CB 1.627 14 residues pruned to eliminate duplicates R: 11 16.907 2.095 0.430 0.876 0.900 0.800 CA 1.441 11 residues pruned to eliminate duplicates S: 11 21.015 2.200 0.545 0.821 1.000 0.500 CA 1.481 11 residues pruned to eliminate duplicates T: 11 25.480 1.949 0.853 0.905 1.000 0.900 CB 1.589 11 residues pruned to eliminate duplicates U: 12 17.665 2.032 0.708 0.758 1.000 0.727 CB 1.220 V: 11 12.759 1.982 0.132 0.893 0.900 0.800 CB 1.434 11 residues pruned to eliminate duplicates W: 13 19.286 2.126 0.358 0.851 1.000 0.583 CB 1.428 13 residues pruned to eliminate duplicates X: 11 18.033 1.963 0.367 0.844 1.000 0.700 N 1.581 11 residues pruned to eliminate duplicates Y: 17 43.002 2.368 0.923 0.925 1.000 0.750 CB 1.657 17 residues pruned to eliminate duplicates Z: 11 18.820 2.132 0.591 0.708 1.000 0.500 CB 1.453 12 residues pruned to eliminate duplicates Z: 13 13.299 2.080 0.533 0.417 1.000 0.667 CB 1.312 13 residues pruned to eliminate duplicates Z: 18 31.297 2.252 0.983 0.905 0.824 0.588 CB 1.470 18 residues pruned to eliminate duplicates Z: 17 33.171 2.322 0.840 0.874 0.875 0.750 CB 1.614 17 residues pruned to eliminate duplicates Z: 10 18.133 2.180 0.644 0.778 0.889 0.778 CA 1.484 10 residues pruned to eliminate duplicates Z: 9 19.894 2.034 0.681 0.875 1.000 0.750 CA 1.496 9 residues pruned to eliminate duplicates Z: 14 13.922 1.887 0.579 0.468 0.846 0.769 CB 1.582 14 residues pruned to eliminate duplicates Z: 14 28.907 2.180 0.772 0.851 1.000 0.769 CA 1.537 14 residues pruned to eliminate duplicates Z: 9 21.400 2.163 0.463 0.879 1.000 1.000 CA 1.734 9 residues pruned to eliminate duplicates Z: 20 28.873 2.207 0.450 0.726 0.947 0.842 CB 1.782 21 residues pruned to eliminate duplicates Z: 17 33.688 2.350 0.461 0.935 1.000 1.000 CB 1.709 17 residues pruned to eliminate duplicates Z: 8 14.441 2.051 0.502 0.878 0.857 0.857 CB 1.501 Z: 10 20.946 2.081 0.420 0.887 1.000 1.000 CA 1.704 10 residues pruned to eliminate duplicates Z: 11 19.987 2.058 0.577 0.794 0.900 0.700 CA 1.672 11 residues pruned to eliminate duplicates Z: 17 34.642 2.302 0.871 0.901 0.938 0.750 CB 1.531 17 residues pruned to eliminate duplicates Z: 9 12.770 1.948 0.356 0.743 1.000 0.750 CA 1.376 9 residues pruned to eliminate duplicates Z: 17 40.647 2.356 1.017 0.892 1.000 0.812 CA 1.536 17 residues pruned to eliminate duplicates Z: 11 20.854 2.143 0.679 0.697 1.000 0.800 CA 1.532 11 residues pruned to eliminate duplicates Z: 50 25.012 1.966 0.424 0.515 0.878 0.551 CB 1.433 53 residues pruned to eliminate duplicates Z: 24 22.536 2.088 0.493 0.636 0.913 0.696 CB 1.454 19 residues pruned to eliminate duplicates Z: 9 16.703 1.932 0.605 0.840 1.000 0.625 CA 1.421 9 residues pruned to eliminate duplicates Z: 10 19.729 2.111 0.349 0.892 1.000 0.778 N 1.659 10 residues pruned to eliminate duplicates Z: 10 12.405 1.983 0.404 0.683 1.000 0.667 CB 1.255 Z: 12 20.870 2.032 0.514 0.863 1.000 0.818 CA 1.500 11 residues pruned to eliminate duplicates Z: 14 22.713 2.168 0.740 0.805 0.846 0.769 CA 1.513 14 residues pruned to eliminate duplicates Z: 11 19.018 2.026 0.621 0.838 0.900 0.500 CA 1.521 11 residues pruned to eliminate duplicates Z: 11 22.330 2.111 0.859 0.892 0.900 0.700 CB 1.436 11 residues pruned to eliminate duplicates Z: 12 10.474 1.805 0.431 0.451 0.818 0.545 O 1.571 12 residues pruned to eliminate duplicates Z: 19 10.834 1.860 0.313 0.387 0.778 0.500 CB 1.516 18 residues pruned to eliminate duplicates Z: 14 23.738 2.127 0.622 0.886 1.000 0.846 CA 1.376 15 residues pruned to eliminate duplicates Z: 7 13.843 2.212 0.479 0.796 0.833 0.667 CA 1.600 7 residues pruned to eliminate duplicates Z: 15 23.728 2.098 0.655 0.779 1.000 0.714 CA 1.428 15 residues pruned to eliminate duplicates Z: 10 18.281 2.213 0.366 0.906 0.889 0.889 CA 1.613 10 residues pruned to eliminate duplicates Z: 11 18.997 2.081 0.529 0.894 0.900 0.700 CA 1.505 11 residues pruned to eliminate duplicates Z: 34 26.781 1.996 0.568 0.548 0.909 0.727 CB 1.564 34 residues pruned to eliminate duplicates Z: 15 30.687 2.107 0.944 0.831 1.000 0.714 CA 1.504 14 residues pruned to eliminate duplicates Z: 12 17.986 1.945 0.510 0.908 1.000 0.818 CA 1.311 12 residues pruned to eliminate duplicates Z: 12 24.223 2.258 0.559 0.885 1.000 0.909 CA 1.498 12 residues pruned to eliminate duplicates Z: 12 13.927 2.047 0.460 0.618 0.818 0.818 CB 1.537 12 residues pruned to eliminate duplicates Z: 17 40.760 2.337 0.910 0.902 1.000 0.812 CA 1.627 17 residues pruned to eliminate duplicates Z: 12 13.178 1.968 0.443 0.522 0.909 0.545 CB 1.507 10 residues pruned to eliminate duplicates Z: 14 30.358 2.192 0.937 0.830 0.923 0.615 CA 1.615 15 residues pruned to eliminate duplicates Z: 17 21.976 2.271 0.147 0.901 0.938 0.938 CA 1.605 17 residues pruned to eliminate duplicates Z: 11 27.022 2.313 0.717 0.897 0.900 0.400 CA 1.712 11 residues pruned to eliminate duplicates Z: 9 11.503 1.992 0.395 0.690 1.000 0.625 CB 1.230 9 residues pruned to eliminate duplicates Z: 13 18.633 2.102 0.327 0.824 1.000 0.750 CA 1.456 13 residues pruned to eliminate duplicates Z: 15 6.919 1.859 0.225 0.257 0.857 0.357 CA 1.251 Z: 17 36.592 2.302 0.781 0.901 1.000 0.812 CA 1.593 17 residues pruned to eliminate duplicates Z: 17 40.048 2.376 0.823 0.888 1.000 0.938 CA 1.665 17 residues pruned to eliminate duplicates Z: 34 30.389 2.113 0.620 0.665 0.909 0.727 CB 1.459 34 residues pruned to eliminate duplicates Z: 12 18.623 2.099 0.366 0.860 1.000 0.818 CA 1.440 12 residues pruned to eliminate duplicates Z: 17 9.182 1.583 0.333 0.574 0.875 0.625 CA 1.157 8 residues pruned to eliminate duplicates Z: 15 29.882 2.082 0.905 0.872 1.000 0.714 CA 1.467 15 residues pruned to eliminate duplicates Z: 15 25.209 2.099 0.679 0.866 1.000 0.857 CA 1.399 15 residues pruned to eliminate duplicates Z: 12 26.053 2.288 0.525 0.869 1.000 0.818 CA 1.644 12 residues pruned to eliminate duplicates Z: 17 44.336 2.347 1.060 0.929 1.000 0.750 CA 1.605 17 residues pruned to eliminate duplicates Z: 10 10.850 2.003 0.196 0.691 1.000 0.778 CB 1.267 10 residues pruned to eliminate duplicates Z: 10 16.697 1.937 0.827 0.904 1.000 0.778 CA 1.120 10 residues pruned to eliminate duplicates Z: 11 18.333 2.038 0.473 0.834 0.900 0.500 CB 1.608 Z: 7 8.439 1.941 0.222 0.562 0.833 0.833 O 1.641 Z: 10 19.782 2.075 0.534 0.893 0.889 0.778 CA 1.673 10 residues pruned to eliminate duplicates Z: 7 7.967 2.013 0.396 0.428 0.833 0.500 CB 1.496 7 residues pruned to eliminate duplicates Z: 6 3.746 1.647 0.205 0.434 0.800 0.600 N 1.130 Z: 10 12.233 1.717 0.861 0.664 0.778 0.778 CB 1.410 Z: 10 11.178 1.847 0.581 0.531 1.000 0.556 CB 1.238 Z: 7 5.454 1.925 0.526 0.190 0.833 0.333 CB 1.319 Z: 13 13.653 1.773 0.963 0.631 0.917 0.750 CB 1.093 10 residues pruned to eliminate duplicates Z: 12 20.924 2.322 0.307 0.878 1.000 1.000 CA 1.509 12 residues pruned to eliminate duplicates Z: 12 21.651 1.977 0.741 0.836 1.000 0.727 CA 1.420 12 residues pruned to eliminate duplicates Z: 10 5.890 1.823 0.355 0.415 0.667 0.556 N 1.304 10 residues pruned to eliminate duplicates Z: 10 16.526 2.083 0.230 0.881 1.000 0.889 CA 1.556 10 residues pruned to eliminate duplicates Z: 10 11.417 1.673 0.906 0.593 0.778 0.556 CB 1.405 10 residues pruned to eliminate duplicates Z: 7 11.126 1.934 0.333 0.857 1.000 1.000 CB 1.298 Z: 18 44.216 2.288 1.070 0.912 1.000 0.588 CA 1.604 18 residues pruned to eliminate duplicates Z: 14 30.778 2.194 1.012 0.833 0.923 0.615 CA 1.572 14 residues pruned to eliminate duplicates Z: 10 23.906 2.074 1.117 0.880 1.000 0.889 CB 1.315 10 residues pruned to eliminate duplicates Z: 8 6.885 1.711 0.248 0.444 1.000 0.571 N 1.291 5 residues pruned to eliminate duplicates Z: 12 20.842 1.995 0.701 0.818 1.000 0.636 CB 1.405 12 residues pruned to eliminate duplicates Z: 20 33.622 2.219 0.797 0.733 0.947 0.789 CB 1.656 21 residues pruned to eliminate duplicates Z: 10 10.884 1.721 1.056 0.505 0.889 0.667 CB 1.147 10 residues pruned to eliminate duplicates Z: 6 6.380 2.218 0.114 0.310 0.800 0.600 CB 1.782 Z: 12 18.304 1.974 0.507 0.885 0.909 0.636 CB 1.474 11 residues pruned to eliminate duplicates Z: 16 23.111 2.052 0.642 0.869 0.933 0.800 CA 1.386 16 residues pruned to eliminate duplicates Z: 6 7.309 1.822 0.494 0.682 1.000 0.800 CB 1.016 Z: 9 8.879 1.902 0.041 0.654 0.875 0.625 CB 1.570 7 residues pruned to eliminate duplicates Z: 6 3.347 1.841 0.418 0.381 0.600 0.400 O 1.084 6 residues pruned to eliminate duplicates Z: 16 16.816 1.998 0.626 0.590 0.933 0.400 CB 1.313 11 residues pruned to eliminate duplicates Z: 12 16.852 2.041 0.328 0.827 1.000 0.727 CA 1.413 12 residues pruned to eliminate duplicates Z: 15 7.553 1.887 0.197 0.330 0.857 0.357 CB 1.256 15 residues pruned to eliminate duplicates Z: 16 27.058 2.018 0.947 0.823 0.933 0.667 CB 1.440 16 residues pruned to eliminate duplicates Z: 15 6.289 1.794 0.178 0.312 0.857 0.500 CB 1.142 14 residues pruned to eliminate duplicates Z: 7 12.793 2.235 0.159 0.771 1.000 0.833 N 1.587 7 residues pruned to eliminate duplicates Z: 8 4.808 1.684 0.113 0.624 1.000 0.286 CB 0.862 Z: 13 19.218 1.968 0.286 0.867 1.000 0.583 CB 1.604 13 residues pruned to eliminate duplicates Z: 13 21.556 1.867 0.722 0.888 0.917 0.833 CA 1.522 13 residues pruned to eliminate duplicates Z: 12 17.503 2.261 0.122 0.892 1.000 0.909 CA 1.495 12 residues pruned to eliminate duplicates Z: 15 32.587 2.160 0.998 0.900 0.929 0.500 CA 1.553 14 residues pruned to eliminate duplicates Z: 11 26.230 2.134 1.060 0.816 1.000 0.700 CB 1.433 16 residues pruned to eliminate duplicates Z: 15 8.034 1.841 0.248 0.457 0.786 0.429 CA 1.244 15 residues pruned to eliminate duplicates Z: 9 13.720 1.947 0.323 0.829 1.000 0.875 CA 1.416 9 residues pruned to eliminate duplicates Z: 10 12.183 1.839 0.658 0.826 1.000 0.667 CA 1.004 10 residues pruned to eliminate duplicates Z: 13 13.314 1.935 0.178 0.873 0.917 0.833 CB 1.340 12 residues pruned to eliminate duplicates Z: 9 12.332 1.837 0.814 0.797 0.875 0.750 CB 1.153 9 residues pruned to eliminate duplicates Z: 9 11.789 1.886 0.164 0.655 1.000 0.625 N 1.644 10 residues pruned to eliminate duplicates Z: 12 20.208 2.170 0.393 0.814 1.000 0.636 CA 1.534 11 residues pruned to eliminate duplicates Z: 13 11.095 1.774 0.407 0.528 0.833 0.667 N 1.497 13 residues pruned to eliminate duplicates Z: 13 29.909 2.266 0.944 0.839 0.917 0.333 CA 1.597 13 residues pruned to eliminate duplicates Z: 7 8.951 1.695 0.662 0.874 0.833 0.667 CA 1.133 Z: 12 5.154 1.617 0.385 0.329 0.727 0.455 CA 1.152 Z: 10 15.140 1.932 0.735 0.809 0.889 0.222 CB 1.294 10 residues pruned to eliminate duplicates Z: 10 16.668 2.075 0.292 0.884 1.000 0.667 CA 1.497 10 residues pruned to eliminate duplicates Z: 8 10.647 1.692 0.526 0.852 1.000 0.571 CA 1.152 7 residues pruned to eliminate duplicates Z: 17 42.231 2.345 0.887 0.915 1.000 0.625 CA 1.686 17 residues pruned to eliminate duplicates Z: 7 9.750 1.877 0.165 0.740 1.000 0.833 CB 1.467 7 residues pruned to eliminate duplicates Z: 8 8.409 1.670 0.445 0.530 1.000 0.714 CB 1.279 Z: 6 4.454 1.736 0.025 0.833 1.000 1.000 CB 0.840 Z: 11 20.553 2.131 0.739 0.824 1.000 0.800 CB 1.325 11 residues pruned to eliminate duplicates Z: 6 7.047 1.666 0.345 0.661 1.000 1.000 CB 1.211 Z: 16 35.116 2.288 0.872 0.911 0.933 0.933 CB 1.607 16 residues pruned to eliminate duplicates Z: 44 21.700 1.875 0.407 0.544 0.907 0.721 CB 1.324 44 residues pruned to eliminate duplicates Z: 26 19.374 2.012 0.364 0.479 0.920 0.520 CB 1.567 26 residues pruned to eliminate duplicates Z: 6 4.119 1.858 -0.186 0.778 1.000 0.400 CB 0.953 4 residues pruned to eliminate duplicates Z: 7 9.209 1.622 0.634 0.816 0.833 0.333 CA 1.293 7 residues pruned to eliminate duplicates Z: 12 19.429 2.018 0.592 0.838 1.000 0.909 CA 1.363 12 residues pruned to eliminate duplicates Z: 7 10.928 2.109 0.112 0.683 1.000 0.667 CA 1.608 13 residues pruned to eliminate duplicates Z: 28 37.029 2.241 0.897 0.689 0.926 0.630 CB 1.523 20 residues pruned to eliminate duplicates Z: 8 7.487 1.776 0.537 0.799 0.714 0.714 CB 1.117 8 residues pruned to eliminate duplicates Z: 11 16.878 2.105 0.194 0.893 1.000 0.800 CA 1.525 11 residues pruned to eliminate duplicates Z: 28 27.832 1.997 0.761 0.696 0.926 0.704 CA 1.376 27 residues pruned to eliminate duplicates Z: 9 17.751 1.869 0.651 0.863 1.000 0.875 CB 1.493 8 residues pruned to eliminate duplicates Z: 9 6.926 1.557 0.524 0.467 0.875 0.625 N 1.220 Z: 10 25.271 2.238 0.824 0.890 0.889 0.889 CA 1.670 10 residues pruned to eliminate duplicates Z: 11 13.151 1.775 0.577 0.584 1.000 0.800 CB 1.370 11 residues pruned to eliminate duplicates Z: 12 16.921 1.802 0.585 0.809 1.000 0.727 CA 1.365 12 residues pruned to eliminate duplicates Z: 10 13.067 1.938 0.408 0.647 1.000 0.778 CB 1.391 10 residues pruned to eliminate duplicates Z: 10 9.460 1.986 0.266 0.558 0.889 0.778 CB 1.334 10 residues pruned to eliminate duplicates Z: 10 4.591 1.504 -0.094 0.641 1.000 0.667 CB 0.984 Z: 9 14.259 2.108 1.127 0.731 0.625 0.250 CB 1.462 9 residues pruned to eliminate duplicates Z: 21 21.765 2.107 0.283 0.647 1.000 0.750 CB 1.569 21 residues pruned to eliminate duplicates Z: 12 14.626 1.885 0.475 0.814 1.000 0.818 CA 1.207 12 residues pruned to eliminate duplicates Z: 6 3.781 1.314 0.058 0.842 1.000 0.800 CB 0.907 6 residues pruned to eliminate duplicates Z: 6 8.864 1.959 0.036 0.866 1.000 1.000 CB 1.430 6 residues pruned to eliminate duplicates Z: 20 15.355 1.942 0.602 0.500 0.789 0.579 CB 1.434 20 residues pruned to eliminate duplicates Z: 11 16.046 1.854 0.704 0.783 0.900 0.700 CA 1.391 11 residues pruned to eliminate duplicates Z: 31 17.186 1.888 0.503 0.531 0.867 0.667 CB 1.238 31 residues pruned to eliminate duplicates Z: 8 16.889 1.983 0.812 0.885 1.000 0.429 CA 1.283 8 residues pruned to eliminate duplicates Z: 16 37.140 2.374 0.790 0.892 1.000 0.600 CA 1.621 16 residues pruned to eliminate duplicates Z: 11 21.455 2.142 0.714 0.809 1.000 0.400 CB 1.411 11 residues pruned to eliminate duplicates Z: 9 16.245 1.895 0.798 0.823 1.000 0.625 CB 1.274 9 residues pruned to eliminate duplicates Z: 8 11.280 1.938 0.739 0.765 0.857 0.857 CA 1.167 8 residues pruned to eliminate duplicates Z: 9 6.201 1.841 0.268 0.319 0.875 0.625 CA 1.311 Z: 9 6.308 1.486 0.795 0.452 0.875 0.500 N 1.004 Z: 11 21.389 2.293 0.323 0.890 1.000 0.700 CA 1.605 11 residues pruned to eliminate duplicates Z: 6 2.253 1.347 0.634 0.364 0.600 0.400 N 0.883 6 residues pruned to eliminate duplicates Z: 18 11.987 1.886 0.484 0.417 0.882 0.471 CB 1.283 18 residues pruned to eliminate duplicates 7 1.408 1.484 -0.114 0.525 0.667 0.500 CB 0.639 ? Z: 6 10.887 1.899 0.624 0.881 1.000 1.000 CA 1.143 7 residues pruned to eliminate duplicates 6 1.246 1.071 -0.069 0.299 0.800 0.400 CA 0.873 ? Z: 12 15.493 1.967 0.532 0.878 0.727 0.545 N 1.547 12 residues pruned to eliminate duplicates Z: 12 19.797 2.110 0.668 0.819 0.909 0.818 CA 1.415 12 residues pruned to eliminate duplicates Z: 12 22.107 2.031 0.668 0.904 1.000 0.818 CA 1.402 12 residues pruned to eliminate duplicates Z: 7 8.297 1.545 0.615 0.591 1.000 0.667 CB 1.244 Z: 9 21.868 2.039 0.922 0.885 1.000 0.375 N 1.425 9 residues pruned to eliminate duplicates Z: 8 7.556 2.043 0.109 0.532 1.000 0.714 CB 1.222 8 residues pruned to eliminate duplicates Z: 9 10.297 1.941 0.535 0.460 0.750 0.625 N 1.698 9 residues pruned to eliminate duplicates Z: 8 5.032 1.701 0.438 0.547 0.714 0.571 CA 1.040 17 residues pruned to eliminate duplicates Z: 12 19.878 2.028 0.659 0.802 1.000 0.727 CA 1.368 12 residues pruned to eliminate duplicates Z: 16 11.053 1.848 0.323 0.480 0.867 0.533 CB 1.375 16 residues pruned to eliminate duplicates Z: 10 13.589 1.888 0.596 0.616 1.000 0.889 CB 1.347 11 residues pruned to eliminate duplicates Z: 12 15.171 1.947 0.079 0.911 1.000 0.909 CB 1.543 12 residues pruned to eliminate duplicates Z: 11 12.022 2.084 0.510 0.524 0.900 0.500 CA 1.311 11 residues pruned to eliminate duplicates Z: 8 14.985 2.040 1.094 0.747 0.857 0.429 N 1.240 8 residues pruned to eliminate duplicates Z: 8 3.840 1.361 0.362 0.460 1.000 0.429 N 0.816 Z: 9 16.439 1.968 0.782 0.838 1.000 0.500 CB 1.239 9 residues pruned to eliminate duplicates Z: 11 4.537 1.627 0.497 0.326 0.800 0.500 CB 0.891 Z: 6 2.885 1.685 0.255 0.478 0.600 0.600 CA 1.040 6 residues pruned to eliminate duplicates 6 0.839 1.411 -0.241 0.541 0.800 0.600 CB 0.421 ? Z: 6 4.111 1.552 0.873 0.295 0.600 0.600 CA 1.327 6 residues pruned to eliminate duplicates Z: 11 7.622 1.709 0.266 0.500 0.900 0.600 CB 1.237 11 residues pruned to eliminate duplicates Z: 10 16.770 2.113 0.617 0.768 0.889 0.444 CB 1.452 10 residues pruned to eliminate duplicates Z: 12 17.993 2.219 0.836 0.867 0.909 0.636 CB 1.072 12 residues pruned to eliminate duplicates Z: 10 16.455 1.953 0.625 0.680 1.000 0.556 CB 1.465 9 residues pruned to eliminate duplicates Z: 9 12.634 2.027 0.308 0.670 1.000 0.875 CB 1.439 9 residues pruned to eliminate duplicates Z: 17 41.537 2.307 1.162 0.924 0.938 0.688 CB 1.559 17 residues pruned to eliminate duplicates Z: 7 7.969 1.958 0.050 0.839 1.000 0.667 CB 1.181 7 residues pruned to eliminate duplicates Z: 9 12.106 1.900 0.613 0.785 0.875 0.750 CB 1.242 9 residues pruned to eliminate duplicates Z: 6 3.901 1.849 0.478 0.361 1.000 0.600 CB 0.741 Z: 9 16.982 1.931 0.668 0.817 1.000 0.750 CA 1.415 17 residues pruned to eliminate duplicates Z: 13 12.981 1.970 0.451 0.770 0.833 0.500 CB 1.239 13 residues pruned to eliminate duplicates Z: 10 13.268 1.918 0.886 0.877 1.000 0.889 CA 0.888 10 residues pruned to eliminate duplicates Z: 7 5.706 1.065 1.280 0.811 1.000 0.833 CB 0.732 Z: 6 2.847 1.345 0.765 0.352 0.800 0.400 N 0.786 6 1.540 1.309 0.122 0.191 0.600 0.200 CB 1.132 ? Z: 23 23.957 2.064 0.743 0.579 0.909 0.727 CB 1.447 23 residues pruned to eliminate duplicates Z: 6 2.379 1.622 -0.061 0.620 0.800 0.600 CB 0.779 6 1.754 1.304 0.083 0.359 1.000 0.600 CB 0.647 ? Z: 18 19.900 2.098 0.658 0.677 0.824 0.647 CA 1.431 18 residues pruned to eliminate duplicates Z: 12 22.573 2.017 0.476 0.869 1.000 0.636 N 1.670 12 residues pruned to eliminate duplicates Z: 12 20.555 1.842 0.886 0.745 1.000 0.818 CA 1.434 12 residues pruned to eliminate duplicates Z: 6 4.434 1.329 0.513 0.833 1.000 1.000 C 0.740 6 residues pruned to eliminate duplicates Z: 15 24.072 2.109 0.728 0.835 0.857 0.857 CA 1.544 15 residues pruned to eliminate duplicates Z: 10 6.532 1.799 0.214 0.490 1.000 0.556 CB 1.007 11 residues pruned to eliminate duplicates Z: 10 15.442 2.100 0.399 0.594 1.000 0.778 CB 1.602 10 residues pruned to eliminate duplicates Z: 12 12.650 1.866 0.475 0.458 0.909 0.636 CA 1.590 12 residues pruned to eliminate duplicates Z: 9 17.500 1.925 0.635 0.889 1.000 1.000 CB 1.416 9 residues pruned to eliminate duplicates Z: 6 3.950 1.480 0.647 0.427 1.000 0.400 CB 0.782 6 residues pruned to eliminate duplicates Z: 7 3.223 1.359 0.787 0.329 0.833 0.667 N 0.784 Z: 6 4.781 1.592 0.587 0.818 1.000 0.800 CB 0.642 Z: 10 17.113 1.920 0.592 0.669 1.000 1.000 CB 1.597 10 residues pruned to eliminate duplicates Z: 7 3.302 1.231 0.595 0.404 0.833 0.500 O 0.912 Z: 8 5.203 1.493 0.304 0.508 0.857 0.571 CA 1.169 Z: 10 6.273 1.749 0.560 0.567 1.000 0.778 CA 0.718 10 residues pruned to eliminate duplicates Z: 9 19.189 1.976 0.844 0.824 1.000 0.875 CA 1.406 9 residues pruned to eliminate duplicates 6 1.957 1.232 0.055 0.412 0.800 0.600 N 0.923 ? Z: 8 5.973 1.675 0.564 0.402 0.857 0.429 CA 1.114 8 residues pruned to eliminate duplicates Z: 8 3.984 1.282 0.225 0.439 1.000 0.286 CB 1.021 Z: 8 8.622 1.814 0.216 0.854 1.000 0.571 CA 1.092 8 residues pruned to eliminate duplicates Z: 43 33.928 2.067 0.709 0.611 0.952 0.595 CA 1.401 41 residues pruned to eliminate duplicates Z: 9 5.606 1.720 0.482 0.359 0.750 0.500 CA 1.207 10 residues pruned to eliminate duplicates Z: 6 6.645 1.748 0.379 0.427 1.000 0.800 CA 1.330 11 residues pruned to eliminate duplicates Z: 8 2.778 1.476 0.363 0.313 0.857 0.286 CB 0.748 Z: 8 2.469 1.432 0.247 0.195 0.857 0.571 CB 0.878 Z: 22 16.322 1.803 0.528 0.604 0.952 0.714 CB 1.230 22 residues pruned to eliminate duplicates Z: 7 7.112 1.873 0.291 0.583 1.000 0.667 N 1.108 7 residues pruned to eliminate duplicates Z: 10 18.518 2.022 0.747 0.875 0.889 0.444 N 1.429 10 residues pruned to eliminate duplicates Z: 7 4.940 1.411 0.379 0.632 0.833 0.833 CB 1.099 Z: 8 3.628 1.620 0.522 0.222 0.857 0.286 CB 0.898 Z: 26 18.936 1.945 0.527 0.596 0.880 0.600 CB 1.322 26 residues pruned to eliminate duplicates Z: 8 2.308 1.288 0.800 0.211 0.571 0.571 N 0.926 Z: 18 23.128 2.029 0.710 0.642 0.941 0.706 CB 1.505 11 residues pruned to eliminate duplicates Z: 7 26.057 2.152 1.211 0.875 1.000 1.000 CB 1.625 7 residues pruned to eliminate duplicates Z: 6 7.777 1.855 0.412 0.550 1.000 1.000 CA 1.265 6 residues pruned to eliminate duplicates Z: 6 5.992 1.721 0.398 0.471 0.800 0.600 CA 1.435 Z: 10 3.350 1.565 0.227 0.505 1.000 0.778 CB 0.579 Z: 16 15.266 1.872 0.780 0.570 0.933 0.533 CA 1.185 16 residues pruned to eliminate duplicates Z: 8 12.900 1.813 0.504 0.719 1.000 0.714 CB 1.467 Z: 22 13.966 1.815 0.426 0.481 1.000 0.667 CB 1.200 22 residues pruned to eliminate duplicates Z: 9 15.667 2.047 0.487 0.682 1.000 0.625 CA 1.539 9 residues pruned to eliminate duplicates Z: 14 19.180 2.149 0.699 0.491 0.923 0.308 CA 1.593 14 residues pruned to eliminate duplicates Z: 14 11.104 1.793 0.205 0.528 0.923 0.615 O 1.504 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 16.303 2.076 0.869 0.815 0.833 0.500 CB 1.566 7 residues pruned to eliminate duplicates Z: 9 10.628 2.066 0.653 0.762 0.750 0.750 CB 1.163 9 residues pruned to eliminate duplicates Z: 8 15.576 2.094 0.800 0.833 0.857 0.714 CB 1.367 8 residues pruned to eliminate duplicates Z: 10 10.801 1.960 0.583 0.770 0.778 0.667 CB 1.175 10 residues pruned to eliminate duplicates Z: 9 12.931 2.010 0.762 0.726 0.875 0.750 CB 1.204 9 residues pruned to eliminate duplicates Z: 9 11.762 1.957 0.524 0.756 0.875 0.875 CB 1.269 9 residues pruned to eliminate duplicates Z: 6 2.787 1.580 0.038 0.494 1.000 0.800 CB 0.764 6 residues pruned to eliminate duplicates Z: 7 4.889 1.482 0.371 0.501 0.833 0.333 CA 1.177 7 residues pruned to eliminate duplicates Z: 9 10.828 1.942 0.308 0.681 1.000 0.750 CB 1.277 9 residues pruned to eliminate duplicates Z: 10 11.825 1.970 0.349 0.597 1.000 0.778 CB 1.351 10 residues pruned to eliminate duplicates Z: 10 12.419 2.021 0.263 0.683 1.000 0.889 CB 1.370 10 residues pruned to eliminate duplicates Z: 9 8.604 1.679 0.595 0.670 0.875 0.500 CB 1.109 8 residues pruned to eliminate duplicates Z: 7 12.122 1.836 0.567 0.879 1.000 0.833 CA 1.248 8 residues pruned to eliminate duplicates Z: 7 12.361 1.825 0.574 0.881 1.000 0.667 CA 1.272 7 residues pruned to eliminate duplicates Z: 8 9.662 1.788 0.629 0.758 0.857 0.714 CB 1.163 8 residues pruned to eliminate duplicates Z: 14 10.653 1.651 0.648 0.479 0.846 0.538 N 1.311 8 residues pruned to eliminate duplicates Z: 6 2.016 1.443 0.582 0.182 0.800 0.400 CA 0.724 6 residues pruned to eliminate duplicates Z: 16 7.177 1.719 0.761 0.345 0.667 0.533 CB 1.087 27 residues pruned to eliminate duplicates Z: 9 4.635 1.584 0.370 0.359 0.875 0.500 CA 1.004 Z: 7 4.966 1.317 0.898 0.384 0.833 0.500 N 1.102 7 residues pruned to eliminate duplicates Z: 9 10.855 1.997 0.262 0.596 0.875 0.625 CB 1.589 9 residues pruned to eliminate duplicates Z: 6 9.029 2.086 0.198 0.488 1.000 0.800 CA 1.636 6 residues pruned to eliminate duplicates Z: 8 6.080 1.594 0.068 0.736 1.000 0.571 CB 1.093 6 residues pruned to eliminate duplicates Z: 6 5.607 1.771 -0.004 0.818 1.000 0.800 CB 1.078 6 residues pruned to eliminate duplicates Z: 11 6.666 1.632 0.622 0.340 0.800 0.300 CB 1.185 5 residues pruned to eliminate duplicates Z: 6 2.226 1.737 0.304 0.305 0.600 0.600 CA 0.910 Z: 6 2.379 1.515 0.036 0.356 0.800 0.400 N 0.989 12 residues pruned to eliminate duplicates Z: 14 10.757 1.978 0.121 0.416 1.000 0.308 CB 1.470 17 residues pruned to eliminate duplicates Z: 10 5.599 1.684 0.430 0.291 0.889 0.444 CA 1.102 8 residues pruned to eliminate duplicates Z: 10 10.433 2.080 0.260 0.676 0.889 0.667 CA 1.269 10 residues pruned to eliminate duplicates Z: 15 17.704 1.993 0.428 0.655 1.000 0.714 CB 1.439 18 residues pruned to eliminate duplicates Z: 9 8.564 1.994 -0.062 0.681 1.000 0.375 N 1.371 9 residues pruned to eliminate duplicates Z: 12 15.040 2.149 0.291 0.654 0.909 0.455 CB 1.558 12 residues pruned to eliminate duplicates Z: 42 33.202 2.107 0.558 0.596 0.951 0.610 CB 1.515 42 residues pruned to eliminate duplicates Z: 8 17.639 2.213 0.602 0.800 0.857 0.714 CA 1.688 8 residues pruned to eliminate duplicates Z: 8 14.941 2.210 0.247 0.789 1.000 0.714 N 1.590 8 residues pruned to eliminate duplicates Z: 17 25.840 2.260 0.391 0.675 1.000 0.375 CA 1.750 19 residues pruned to eliminate duplicates Z: 15 26.718 2.149 0.589 0.738 1.000 0.786 CA 1.689 16 residues pruned to eliminate duplicates Z: 13 20.284 2.195 0.452 0.715 0.917 0.667 CA 1.649 13 residues pruned to eliminate duplicates Z: 17 26.774 2.242 0.477 0.664 1.000 0.438 CA 1.736 17 residues pruned to eliminate duplicates Z: 13 19.095 2.153 0.305 0.863 1.000 0.500 CA 1.439 13 residues pruned to eliminate duplicates Z: 18 22.425 2.148 0.461 0.626 0.941 0.471 CA 1.635 18 residues pruned to eliminate duplicates Z: 12 14.650 2.131 0.676 0.579 0.727 0.545 CB 1.576 12 residues pruned to eliminate duplicates Z: 15 10.536 1.925 0.459 0.702 0.643 0.429 CB 1.297 15 residues pruned to eliminate duplicates Z: 10 19.660 2.309 0.656 0.708 0.889 0.667 CB 1.596 10 residues pruned to eliminate duplicates Z: 10 17.252 2.254 0.854 0.697 0.778 0.444 CB 1.478 10 residues pruned to eliminate duplicates Z: 10 19.897 2.267 0.964 0.775 0.778 0.556 CB 1.502 10 residues pruned to eliminate duplicates Z: 17 26.400 2.182 0.718 0.667 0.938 0.375 CA 1.610 17 residues pruned to eliminate duplicates Z: 6 5.949 1.407 1.103 0.307 1.000 0.400 CB 1.114 6 residues pruned to eliminate duplicates Z: 27 37.313 2.255 0.712 0.682 1.000 0.615 CA 1.603 28 residues pruned to eliminate duplicates Z: 19 42.520 2.351 0.932 0.793 1.000 0.944 CA 1.707 19 residues pruned to eliminate duplicates Z: 21 44.124 2.340 0.985 0.717 1.000 0.650 CB 1.746 21 residues pruned to eliminate duplicates Z: 27 41.326 2.247 0.943 0.699 0.962 0.769 CA 1.610 27 residues pruned to eliminate duplicates Z: 27 39.196 2.250 0.975 0.670 0.962 0.692 CA 1.537 27 residues pruned to eliminate duplicates Z: 25 44.953 2.321 0.929 0.725 1.000 0.750 CB 1.673 25 residues pruned to eliminate duplicates Z: 27 41.082 2.277 0.907 0.674 0.962 0.538 CA 1.643 27 residues pruned to eliminate duplicates Z: 26 39.174 2.296 0.833 0.716 0.960 0.800 CB 1.594 26 residues pruned to eliminate duplicates Z: 26 42.667 2.287 0.985 0.683 0.960 0.600 CA 1.656 27 residues pruned to eliminate duplicates Z: 17 43.265 2.343 0.887 0.925 1.000 0.562 CB 1.717 17 residues pruned to eliminate duplicates Z: 22 36.156 2.286 1.034 0.648 0.952 0.429 CB 1.552 22 residues pruned to eliminate duplicates Z: 28 38.567 2.215 0.892 0.683 0.963 0.593 CB 1.556 28 residues pruned to eliminate duplicates Z: 26 42.923 2.323 0.867 0.717 1.000 0.520 CB 1.627 26 residues pruned to eliminate duplicates Z: 25 43.398 2.303 0.991 0.704 1.000 0.542 CA 1.605 25 residues pruned to eliminate duplicates Z: 48 44.806 2.199 0.743 0.686 0.936 0.681 CB 1.537 60 residues pruned to eliminate duplicates Z: 12 38.061 2.468 1.140 0.916 0.909 0.364 CA 1.687 12 residues pruned to eliminate duplicates 6 1.771 1.505 0.137 0.100 0.800 0.600 CA 0.964 ? Z: 47 47.149 2.226 0.756 0.697 0.913 0.652 CB 1.627 47 residues pruned to eliminate duplicates Z: 48 43.643 2.184 0.821 0.677 0.872 0.574 CB 1.559 48 residues pruned to eliminate duplicates Z: 43 49.689 2.213 0.948 0.665 0.929 0.619 CB 1.644 43 residues pruned to eliminate duplicates Z: 23 26.451 2.115 0.725 0.627 0.909 0.727 CB 1.509 23 residues pruned to eliminate duplicates Z: 24 27.650 2.096 0.635 0.654 0.913 0.783 CB 1.596 24 residues pruned to eliminate duplicates Z: 30 25.929 2.010 0.635 0.600 0.897 0.724 CB 1.486 30 residues pruned to eliminate duplicates Z: 46 26.055 1.995 0.376 0.560 0.956 0.711 CB 1.397 46 residues pruned to eliminate duplicates Z: 21 29.773 2.140 0.782 0.619 0.950 0.750 CB 1.642 21 residues pruned to eliminate duplicates Z: 22 26.418 2.093 0.698 0.626 0.905 0.571 CA 1.592 22 residues pruned to eliminate duplicates Z: 23 28.934 2.087 0.650 0.634 0.955 0.727 CA 1.655 23 residues pruned to eliminate duplicates Z: 19 27.821 2.202 0.718 0.679 0.889 0.500 CB 1.654 19 residues pruned to eliminate duplicates Z: 29 23.186 1.981 0.725 0.561 0.857 0.643 CB 1.410 29 residues pruned to eliminate duplicates Z: 24 29.296 2.056 0.850 0.650 0.913 0.478 CB 1.530 24 residues pruned to eliminate duplicates Z: 19 27.113 2.167 0.779 0.619 0.889 0.556 CB 1.666 19 residues pruned to eliminate duplicates Z: 20 33.650 2.184 0.932 0.711 0.895 0.526 CB 1.688 20 residues pruned to eliminate duplicates Z: 28 25.028 1.974 0.774 0.602 0.926 0.593 CB 1.348 28 residues pruned to eliminate duplicates Z: 42 41.490 2.194 0.836 0.654 0.902 0.512 CB 1.545 42 residues pruned to eliminate duplicates Z: 20 25.474 2.112 0.795 0.588 0.895 0.526 CB 1.583 20 residues pruned to eliminate duplicates Z: 30 20.058 2.009 0.496 0.483 0.862 0.621 CB 1.463 30 residues pruned to eliminate duplicates Z: 20 24.067 2.209 0.679 0.601 0.895 0.526 CB 1.511 20 residues pruned to eliminate duplicates Z: 24 24.264 2.160 0.414 0.609 0.913 0.609 CA 1.636 24 residues pruned to eliminate duplicates Z: 31 19.690 2.003 0.559 0.470 0.900 0.567 CB 1.319 31 residues pruned to eliminate duplicates Z: 8 3.407 1.633 0.046 0.347 0.857 0.429 CA 1.038 8 residues pruned to eliminate duplicates Z: 15 17.146 2.006 0.498 0.714 0.929 0.857 CA 1.353 15 residues pruned to eliminate duplicates Z: 16 13.172 1.956 0.283 0.689 0.867 0.800 CA 1.316 16 residues pruned to eliminate duplicates Z: 19 12.577 1.867 0.416 0.588 0.833 0.778 CA 1.236 19 residues pruned to eliminate duplicates Z: 16 11.634 1.926 0.252 0.688 0.867 0.600 CA 1.210 16 residues pruned to eliminate duplicates Z: 19 12.396 1.839 0.318 0.558 0.944 0.667 CB 1.207 19 residues pruned to eliminate duplicates Z: 41 24.334 2.006 0.406 0.554 0.875 0.650 CA 1.479 41 residues pruned to eliminate duplicates Z: 11 14.097 2.044 0.426 0.768 0.800 0.600 CB 1.507 11 residues pruned to eliminate duplicates Z: 13 13.662 1.947 0.442 0.661 0.917 0.667 CB 1.320 13 residues pruned to eliminate duplicates Z: 12 21.163 2.028 0.723 0.734 0.909 0.636 CB 1.628 12 residues pruned to eliminate duplicates Z: 10 14.647 2.111 0.909 0.740 0.778 0.333 CB 1.256 10 residues pruned to eliminate duplicates Z: 12 19.190 2.027 0.977 0.786 0.818 0.455 CB 1.373 12 residues pruned to eliminate duplicates Z: 12 18.876 2.041 1.050 0.751 0.818 0.364 CB 1.329 12 residues pruned to eliminate duplicates Z: 16 17.617 1.900 0.732 0.747 0.933 0.667 CB 1.188 16 residues pruned to eliminate duplicates Z: 8 7.032 1.836 0.135 0.775 1.000 0.429 CB 1.000 8 residues pruned to eliminate duplicates Z: 16 12.928 1.843 0.492 0.542 0.867 0.533 CB 1.344 16 residues pruned to eliminate duplicates Z: 13 15.859 1.917 0.447 0.750 0.833 0.500 CB 1.585 13 residues pruned to eliminate duplicates Z: 13 16.296 1.943 0.395 0.774 0.833 0.583 CB 1.634 13 residues pruned to eliminate duplicates Z: 16 13.526 1.857 0.374 0.590 0.800 0.467 N 1.570 16 residues pruned to eliminate duplicates Z: 15 15.155 1.823 0.603 0.698 0.786 0.500 N 1.473 15 residues pruned to eliminate duplicates Z: 22 12.819 1.683 0.654 0.463 0.857 0.571 CB 1.217 14 residues pruned to eliminate duplicates Z: 12 20.938 2.011 0.726 0.900 0.818 0.545 CB 1.588 12 residues pruned to eliminate duplicates Z: 16 19.550 1.825 0.886 0.644 0.867 0.533 CB 1.480 16 residues pruned to eliminate duplicates Z: 15 12.999 1.841 0.529 0.727 0.714 0.500 CB 1.409 15 residues pruned to eliminate duplicates Z: 17 17.910 1.860 0.672 0.741 0.875 0.500 CB 1.326 13 residues pruned to eliminate duplicates Z: 13 23.946 1.951 0.677 0.835 1.000 0.500 N 1.582 13 residues pruned to eliminate duplicates Z: 14 8.994 1.758 0.262 0.551 0.769 0.615 CB 1.390 14 residues pruned to eliminate duplicates Z: 16 13.827 1.855 0.398 0.466 0.933 0.733 N 1.527 14 residues pruned to eliminate duplicates Z: 6 5.112 1.998 0.579 0.267 0.600 0.600 CA 1.575 6 residues pruned to eliminate duplicates Z: 29 19.741 1.928 0.491 0.460 0.964 0.536 CB 1.402 31 residues pruned to eliminate duplicates Z: 6 3.815 1.683 0.985 0.361 0.600 0.400 N 0.988 6 residues pruned to eliminate duplicates Z: 31 15.739 1.870 0.418 0.406 0.867 0.533 CB 1.380 31 residues pruned to eliminate duplicates Z: 29 18.604 1.946 0.460 0.407 0.857 0.464 CB 1.592 29 residues pruned to eliminate duplicates Z: 15 10.737 2.007 0.290 0.474 0.786 0.429 CB 1.448 15 residues pruned to eliminate duplicates Z: 48 25.925 1.981 0.478 0.453 0.915 0.553 CB 1.482 48 residues pruned to eliminate duplicates Z: 46 28.859 2.066 0.497 0.467 0.889 0.622 CB 1.618 46 residues pruned to eliminate duplicates Z: 51 27.344 1.994 0.448 0.467 0.920 0.500 CB 1.505 51 residues pruned to eliminate duplicates Z: 24 16.328 2.046 0.318 0.449 0.870 0.609 CB 1.530 24 residues pruned to eliminate duplicates Z: 65 28.769 1.896 0.524 0.496 0.891 0.625 CB 1.403 65 residues pruned to eliminate duplicates Z: 52 24.545 1.928 0.429 0.423 0.863 0.569 CB 1.567 52 residues pruned to eliminate duplicates Z: 37 21.070 1.975 0.444 0.488 0.889 0.611 CB 1.402 37 residues pruned to eliminate duplicates Z: 12 8.919 1.748 0.433 0.438 0.818 0.364 N 1.399 12 residues pruned to eliminate duplicates Z: 35 20.373 2.012 0.399 0.483 0.882 0.706 CB 1.431 35 residues pruned to eliminate duplicates Z: 19 25.912 2.179 0.412 0.608 0.944 0.722 CA 1.896 19 residues pruned to eliminate duplicates Z: 48 27.401 1.984 0.370 0.531 0.915 0.638 CB 1.558 48 residues pruned to eliminate duplicates Z: 32 26.160 2.033 0.472 0.578 0.903 0.677 CB 1.612 32 residues pruned to eliminate duplicates Z: 31 22.604 2.046 0.374 0.527 0.933 0.667 CB 1.532 31 residues pruned to eliminate duplicates Z: 52 24.248 1.949 0.355 0.451 0.882 0.647 CB 1.531 52 residues pruned to eliminate duplicates Z: 25 15.042 1.967 0.416 0.558 0.792 0.583 CB 1.316 25 residues pruned to eliminate duplicates Z: 54 27.419 1.923 0.470 0.511 0.887 0.623 CB 1.486 54 residues pruned to eliminate duplicates Z: 20 24.354 2.118 0.475 0.620 0.895 0.684 CB 1.784 20 residues pruned to eliminate duplicates Z: 34 26.039 1.990 0.443 0.558 0.939 0.667 CB 1.589 34 residues pruned to eliminate duplicates Z: 9 17.252 2.096 0.681 0.651 0.875 0.625 CA 1.718 9 residues pruned to eliminate duplicates Z: 23 21.415 2.028 0.415 0.607 0.955 0.636 CB 1.505 23 residues pruned to eliminate duplicates Z: 33 30.455 2.029 0.637 0.591 1.000 0.688 CB 1.485 33 residues pruned to eliminate duplicates Z: 21 12.608 1.899 0.458 0.430 0.850 0.700 CB 1.287 21 residues pruned to eliminate duplicates Z: 20 12.020 1.908 0.434 0.387 0.842 0.579 CB 1.348 20 residues pruned to eliminate duplicates Z: 36 22.234 1.972 0.480 0.545 0.886 0.629 CB 1.392 36 residues pruned to eliminate duplicates Z: 23 22.326 2.045 0.439 0.621 0.955 0.727 CB 1.512 23 residues pruned to eliminate duplicates Z: 15 16.282 1.986 0.530 0.530 1.000 0.643 CB 1.391 15 residues pruned to eliminate duplicates Z: 17 14.085 1.960 0.647 0.436 0.938 0.562 CB 1.242 17 residues pruned to eliminate duplicates Z: 17 9.879 1.887 0.283 0.420 0.875 0.562 CB 1.268 17 residues pruned to eliminate duplicates Z: 34 26.524 2.071 0.734 0.553 0.848 0.515 CB 1.439 34 residues pruned to eliminate duplicates Z: 10 12.629 1.894 0.594 0.664 1.000 0.444 CB 1.198 10 residues pruned to eliminate duplicates Z: 10 13.641 1.898 0.810 0.571 1.000 0.778 CB 1.236 10 residues pruned to eliminate duplicates Z: 23 15.191 1.942 0.590 0.411 0.864 0.682 CB 1.333 23 residues pruned to eliminate duplicates Z: 11 13.631 1.951 0.781 0.642 1.000 0.600 CA 1.087 11 residues pruned to eliminate duplicates Z: 18 16.757 1.942 0.724 0.499 0.941 0.588 CB 1.291 18 residues pruned to eliminate duplicates Z: 17 32.683 2.311 0.791 0.671 1.000 0.812 CA 1.686 17 residues pruned to eliminate duplicates Z: 18 32.207 2.277 0.804 0.708 0.941 0.824 CA 1.672 18 residues pruned to eliminate duplicates Z: 20 28.085 2.152 0.829 0.648 0.842 0.579 CA 1.693 20 residues pruned to eliminate duplicates Z: 19 28.542 2.243 0.880 0.606 0.889 0.556 CA 1.623 19 residues pruned to eliminate duplicates Z: 18 34.078 2.292 1.023 0.655 0.941 0.706 CA 1.639 18 residues pruned to eliminate duplicates Z: 20 28.519 2.189 0.904 0.589 0.895 0.789 CA 1.611 20 residues pruned to eliminate duplicates Z: 19 33.996 2.247 1.019 0.629 0.889 0.667 CA 1.761 19 residues pruned to eliminate duplicates Z: 19 33.482 2.220 0.913 0.628 0.944 0.556 CA 1.743 19 residues pruned to eliminate duplicates Z: 19 29.333 2.231 0.917 0.604 0.889 0.611 CA 1.647 19 residues pruned to eliminate duplicates Z: 18 33.024 2.263 0.958 0.695 0.882 0.471 CA 1.714 18 residues pruned to eliminate duplicates Z: 21 29.969 2.112 0.851 0.590 0.950 0.550 CA 1.656 21 residues pruned to eliminate duplicates Z: 18 33.067 2.275 0.959 0.674 0.882 0.588 CA 1.738 18 residues pruned to eliminate duplicates Z: 21 28.748 2.135 0.948 0.586 0.850 0.600 CB 1.674 21 residues pruned to eliminate duplicates Z: 19 33.512 2.206 0.931 0.683 0.944 0.556 CA 1.660 19 residues pruned to eliminate duplicates Z: 19 33.310 2.193 0.943 0.716 0.944 0.722 CA 1.604 19 residues pruned to eliminate duplicates Z: 11 18.412 2.180 0.793 0.667 0.900 0.600 CB 1.419 11 residues pruned to eliminate duplicates Z: 12 15.407 2.126 0.733 0.691 0.818 0.636 CA 1.294 12 residues pruned to eliminate duplicates Z: 14 22.704 2.224 0.738 0.665 0.923 0.538 CA 1.515 14 residues pruned to eliminate duplicates Z: 16 19.110 2.050 0.686 0.686 0.867 0.600 CB 1.389 16 residues pruned to eliminate duplicates Z: 17 18.937 2.011 0.869 0.541 0.938 0.625 CB 1.291 17 residues pruned to eliminate duplicates Z: 17 21.186 2.070 0.744 0.589 0.938 0.500 CA 1.437 20 residues pruned to eliminate duplicates Z: 11 24.591 2.155 0.824 0.777 1.000 0.700 CB 1.550 11 residues pruned to eliminate duplicates Z: 14 28.603 2.244 0.868 0.681 1.000 0.769 CA 1.602 14 residues pruned to eliminate duplicates Z: 14 27.088 2.224 0.849 0.661 1.000 0.615 CA 1.574 14 residues pruned to eliminate duplicates Z: 17 20.435 2.087 0.641 0.595 0.938 0.688 CB 1.453 17 residues pruned to eliminate duplicates Z: 15 25.940 2.212 0.676 0.685 1.000 0.714 CB 1.578 15 residues pruned to eliminate duplicates Z: 17 19.209 2.033 0.560 0.572 1.000 0.750 CB 1.413 17 residues pruned to eliminate duplicates Z: 17 20.908 2.051 0.802 0.600 1.000 0.688 CB 1.286 17 residues pruned to eliminate duplicates 261 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 19 D: 7 E: 9 F: 10 G: 15 H: 16 I: 63 J: 23 K: 68 L: 15 CC for partial structure against native data = 23.46 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.478, Connect. = 0.668 for dens.mod. cycle 1 = 0.300, Contrast = 0.546, Connect. = 0.696 for dens.mod. cycle 2 = 0.300, Contrast = 0.608, Connect. = 0.732 for dens.mod. cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.740 for dens.mod. cycle 6 = 0.300, Contrast = 0.592, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.590, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.588, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.586, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2497 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 500 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 31.610 2.128 0.873 0.885 0.944 0.833 CA 1.429 B: 16 39.313 2.357 0.866 0.903 1.000 0.667 CB 1.644 18 residues pruned to eliminate duplicates C: 17 34.714 2.228 0.820 0.906 1.000 0.938 CA 1.522 17 residues pruned to eliminate duplicates D: 22 16.574 1.973 0.614 0.413 0.905 0.524 CB 1.374 E: 15 21.101 2.012 0.750 0.638 0.929 0.786 CB 1.516 6 residues pruned to eliminate duplicates F: 13 24.536 2.190 0.701 0.856 0.917 0.833 CA 1.530 G: 20 25.363 2.219 0.501 0.642 0.895 0.632 CB 1.709 H: 10 19.102 2.232 0.352 0.880 0.889 0.778 CA 1.719 I: 11 19.914 1.965 0.573 0.887 1.000 0.800 CB 1.469 11 residues pruned to eliminate duplicates J: 15 10.816 1.821 0.500 0.420 0.857 0.643 CB 1.342 15 residues pruned to eliminate duplicates K: 15 24.879 1.916 0.777 0.874 1.000 0.714 CB 1.421 L: 16 25.341 2.154 0.760 0.889 0.867 0.733 CA 1.433 M: 11 18.589 1.926 0.665 0.859 1.000 0.600 CB 1.349 N: 15 33.128 2.247 0.779 0.869 1.000 0.857 CA 1.618 16 residues pruned to eliminate duplicates O: 10 16.010 2.187 0.309 0.910 0.778 0.667 CB 1.699 11 residues pruned to eliminate duplicates P: 46 44.007 2.195 0.823 0.660 0.933 0.578 CB 1.514 37 residues pruned to eliminate duplicates Q: 10 17.549 2.205 0.312 0.906 0.889 0.889 CA 1.617 10 residues pruned to eliminate duplicates R: 9 13.672 2.031 0.130 0.874 1.000 0.875 CB 1.534 9 residues pruned to eliminate duplicates S: 10 15.073 2.206 0.291 0.838 0.778 0.778 N 1.694 10 residues pruned to eliminate duplicates T: 46 42.679 2.187 0.753 0.689 0.911 0.622 CB 1.532 45 residues pruned to eliminate duplicates U: 9 12.529 2.098 0.216 0.879 1.000 0.875 CB 1.259 V: 16 22.905 2.093 0.681 0.856 0.867 0.533 CA 1.430 16 residues pruned to eliminate duplicates W: 11 18.955 2.061 0.722 0.833 0.900 0.500 CB 1.408 11 residues pruned to eliminate duplicates X: 11 20.280 2.260 0.687 0.867 0.800 0.600 CA 1.538 12 residues pruned to eliminate duplicates Y: 11 20.447 2.128 0.824 0.806 1.000 0.800 CA 1.276 11 residues pruned to eliminate duplicates Z: 15 25.495 2.255 0.894 0.845 0.786 0.786 CA 1.510 15 residues pruned to eliminate duplicates Z: 48 21.984 1.965 0.344 0.458 0.872 0.574 CB 1.453 42 residues pruned to eliminate duplicates Z: 13 23.393 1.979 0.591 0.848 1.000 0.750 CB 1.591 Z: 9 18.478 2.052 0.439 0.843 1.000 0.750 CB 1.647 9 residues pruned to eliminate duplicates Z: 13 24.505 2.162 0.815 0.858 0.833 0.583 CA 1.593 12 residues pruned to eliminate duplicates Z: 16 31.480 2.112 0.931 0.896 0.933 0.800 CA 1.530 15 residues pruned to eliminate duplicates Z: 9 15.933 2.025 0.313 0.830 1.000 0.875 CB 1.593 9 residues pruned to eliminate duplicates Z: 11 16.861 2.125 0.239 0.867 0.900 0.800 CA 1.646 10 residues pruned to eliminate duplicates Z: 9 10.445 1.951 0.373 0.562 1.000 0.875 CB 1.299 Z: 10 16.208 1.941 0.424 0.875 0.889 0.889 CA 1.599 10 residues pruned to eliminate duplicates Z: 11 18.989 2.026 0.724 0.846 0.900 0.700 CA 1.418 11 residues pruned to eliminate duplicates Z: 12 15.939 1.964 0.618 0.762 0.909 0.636 CA 1.319 12 residues pruned to eliminate duplicates Z: 11 19.148 2.036 0.608 0.835 1.000 0.900 CA 1.386 11 residues pruned to eliminate duplicates Z: 9 6.695 1.718 0.590 0.484 0.750 0.750 CB 1.174 9 residues pruned to eliminate duplicates Z: 23 20.967 2.043 0.581 0.607 0.864 0.727 CB 1.448 23 residues pruned to eliminate duplicates Z: 11 19.862 2.166 0.352 0.813 1.000 0.700 CA 1.634 10 residues pruned to eliminate duplicates Z: 12 22.588 2.285 0.511 0.858 0.909 0.727 CA 1.598 12 residues pruned to eliminate duplicates Z: 18 16.436 1.915 0.536 0.479 0.882 0.529 N 1.570 18 residues pruned to eliminate duplicates Z: 16 30.667 2.315 0.528 0.898 1.000 0.733 CB 1.600 16 residues pruned to eliminate duplicates Z: 7 11.098 1.982 0.482 0.706 0.833 0.833 N 1.535 Z: 11 15.505 2.042 0.174 0.896 1.000 0.800 CA 1.465 11 residues pruned to eliminate duplicates Z: 17 36.220 2.233 0.912 0.895 1.000 0.812 CB 1.520 17 residues pruned to eliminate duplicates Z: 21 18.144 2.012 0.478 0.464 0.950 0.700 CA 1.490 21 residues pruned to eliminate duplicates Z: 17 36.319 2.237 0.862 0.929 1.000 0.938 CB 1.526 17 residues pruned to eliminate duplicates Z: 47 26.519 1.990 0.432 0.586 0.870 0.630 CB 1.452 47 residues pruned to eliminate duplicates Z: 30 20.631 1.959 0.547 0.425 0.862 0.483 CB 1.586 30 residues pruned to eliminate duplicates Z: 6 6.434 1.757 0.038 0.753 1.000 0.600 CA 1.259 Z: 10 9.592 1.966 0.384 0.594 1.000 0.889 CB 1.074 10 residues pruned to eliminate duplicates Z: 16 31.805 2.261 0.798 0.886 0.933 0.800 CA 1.561 16 residues pruned to eliminate duplicates Z: 22 11.829 1.671 0.369 0.511 0.857 0.381 CA 1.302 6 residues pruned to eliminate duplicates Z: 15 17.526 1.986 0.589 0.553 0.929 0.643 CB 1.518 15 residues pruned to eliminate duplicates Z: 9 9.940 1.883 0.291 0.642 0.875 0.625 CA 1.448 10 residues pruned to eliminate duplicates Z: 12 15.144 2.011 0.597 0.721 1.000 0.545 CB 1.165 12 residues pruned to eliminate duplicates Z: 12 18.393 2.206 0.276 0.793 1.000 0.727 CA 1.523 12 residues pruned to eliminate duplicates Z: 9 23.271 2.252 0.650 0.907 1.000 0.875 CA 1.574 9 residues pruned to eliminate duplicates Z: 15 33.817 2.228 0.937 0.882 0.929 0.500 CA 1.632 15 residues pruned to eliminate duplicates Z: 13 20.414 1.936 0.878 0.765 1.000 0.583 CB 1.281 13 residues pruned to eliminate duplicates Z: 13 19.808 2.115 0.617 0.828 0.917 0.667 CA 1.374 13 residues pruned to eliminate duplicates Z: 7 5.395 1.791 0.131 0.667 0.833 0.667 CB 1.119 Z: 14 20.449 2.002 0.473 0.820 1.000 0.615 CB 1.457 13 residues pruned to eliminate duplicates Z: 14 30.609 2.271 1.008 0.819 0.923 0.538 CA 1.529 14 residues pruned to eliminate duplicates Z: 9 13.782 2.052 0.758 0.752 0.750 0.750 CB 1.438 9 residues pruned to eliminate duplicates Z: 15 23.931 2.143 0.506 0.783 0.929 0.643 CB 1.664 13 residues pruned to eliminate duplicates Z: 12 17.335 1.971 0.539 0.795 0.909 0.636 CA 1.464 12 residues pruned to eliminate duplicates Z: 15 25.255 2.155 0.713 0.839 0.929 0.714 CA 1.472 15 residues pruned to eliminate duplicates Z: 52 40.661 2.149 0.682 0.685 0.941 0.725 CB 1.412 52 residues pruned to eliminate duplicates Z: 12 7.195 1.909 0.302 0.312 0.909 0.636 CB 1.182 Z: 12 19.610 2.042 0.503 0.819 0.909 0.455 CB 1.607 12 residues pruned to eliminate duplicates Z: 12 20.328 2.070 0.419 0.860 0.909 0.818 CA 1.688 12 residues pruned to eliminate duplicates Z: 12 23.936 1.966 0.828 0.843 1.000 0.636 CB 1.495 12 residues pruned to eliminate duplicates Z: 12 23.349 1.975 0.751 0.818 1.000 0.545 CB 1.545 12 residues pruned to eliminate duplicates Z: 9 16.999 2.332 0.006 0.910 1.000 0.875 CA 1.817 9 residues pruned to eliminate duplicates Z: 17 31.524 2.233 0.623 0.889 1.000 0.688 CA 1.566 17 residues pruned to eliminate duplicates Z: 13 19.766 2.075 0.550 0.831 1.000 0.750 CA 1.334 13 residues pruned to eliminate duplicates Z: 6 8.020 1.702 0.463 0.792 1.000 1.000 CB 1.115 6 residues pruned to eliminate duplicates Z: 16 26.155 2.092 0.585 0.884 1.000 0.867 CA 1.471 16 residues pruned to eliminate duplicates Z: 8 6.845 1.531 0.669 0.669 0.857 0.571 O 1.010 Z: 7 14.289 2.039 0.334 0.879 1.000 0.667 CB 1.555 7 residues pruned to eliminate duplicates Z: 18 9.255 1.855 0.289 0.282 1.000 0.471 CB 1.201 12 residues pruned to eliminate duplicates Z: 13 6.622 1.607 0.533 0.410 0.667 0.417 N 1.280 13 residues pruned to eliminate duplicates Z: 9 14.613 2.076 0.458 0.907 1.000 0.875 CB 1.214 9 residues pruned to eliminate duplicates Z: 7 6.422 1.825 0.084 0.793 1.000 0.667 CB 1.025 Z: 16 8.723 1.845 0.291 0.326 0.800 0.533 CB 1.431 16 residues pruned to eliminate duplicates Z: 29 29.484 2.104 0.761 0.657 0.929 0.607 CB 1.399 29 residues pruned to eliminate duplicates Z: 42 28.691 1.987 0.477 0.586 0.951 0.634 CA 1.477 38 residues pruned to eliminate duplicates Z: 11 15.267 2.053 0.343 0.896 0.900 0.800 CA 1.393 11 residues pruned to eliminate duplicates Z: 12 5.485 1.606 0.254 0.352 1.000 0.364 CB 0.964 12 residues pruned to eliminate duplicates Z: 6 7.308 1.959 0.289 0.827 0.800 0.800 N 1.219 Z: 9 5.907 1.743 0.441 0.282 0.750 0.375 O 1.417 9 residues pruned to eliminate duplicates Z: 26 21.003 2.090 0.388 0.558 0.920 0.720 CB 1.488 26 residues pruned to eliminate duplicates Z: 14 31.498 2.220 0.767 0.906 1.000 0.923 CA 1.583 14 residues pruned to eliminate duplicates Z: 18 28.092 2.135 0.863 0.867 0.941 0.706 CA 1.331 18 residues pruned to eliminate duplicates Z: 9 7.760 1.721 0.335 0.532 0.875 0.625 CB 1.322 Z: 6 6.445 1.785 0.329 0.844 1.000 0.800 CB 0.904 6 residues pruned to eliminate duplicates Z: 18 34.897 2.189 0.912 0.911 1.000 0.765 CA 1.433 18 residues pruned to eliminate duplicates Z: 8 11.655 1.786 0.378 0.867 1.000 0.714 CA 1.309 Z: 11 23.144 2.013 0.853 0.853 1.000 0.500 CA 1.450 11 residues pruned to eliminate duplicates Z: 13 18.716 2.030 0.143 0.881 1.000 0.833 CB 1.686 13 residues pruned to eliminate duplicates Z: 7 13.680 1.717 0.772 0.863 1.000 0.500 CB 1.347 8 residues pruned to eliminate duplicates Z: 11 15.187 2.025 0.565 0.781 0.900 0.600 CA 1.314 11 residues pruned to eliminate duplicates Z: 10 8.202 1.880 0.359 0.589 0.889 0.556 CB 1.106 7 residues pruned to eliminate duplicates Z: 17 28.607 2.188 0.808 0.877 0.938 0.688 CB 1.400 17 residues pruned to eliminate duplicates Z: 10 7.951 1.858 0.313 0.763 0.667 0.556 CB 1.290 10 residues pruned to eliminate duplicates Z: 30 14.026 1.936 0.266 0.379 0.897 0.586 CB 1.349 30 residues pruned to eliminate duplicates Z: 6 3.586 2.035 -0.179 0.729 1.000 0.800 CB 0.781 6 residues pruned to eliminate duplicates Z: 11 13.227 1.776 0.884 0.775 0.900 0.500 N 1.090 11 residues pruned to eliminate duplicates Z: 8 3.379 1.719 -0.113 0.317 0.857 0.143 N 1.197 Z: 17 36.868 2.254 1.064 0.924 0.938 0.625 CB 1.484 17 residues pruned to eliminate duplicates Z: 8 5.503 1.541 0.335 0.537 0.857 0.714 O 1.138 Z: 6 2.235 1.634 0.031 0.399 0.800 0.400 CB 0.826 Z: 9 7.932 1.626 0.422 0.824 0.875 0.750 CA 1.047 9 residues pruned to eliminate duplicates Z: 15 15.249 2.008 0.320 0.586 0.929 0.786 CB 1.524 16 residues pruned to eliminate duplicates Z: 13 16.158 1.785 0.568 0.805 1.000 0.667 CA 1.277 13 residues pruned to eliminate duplicates Z: 7 13.695 1.979 0.840 0.659 0.833 0.667 N 1.590 Z: 12 19.879 1.940 0.885 0.667 1.000 0.364 N 1.405 11 residues pruned to eliminate duplicates Z: 13 7.933 1.959 0.121 0.454 0.917 0.750 CB 1.192 13 residues pruned to eliminate duplicates Z: 9 13.417 1.984 0.496 0.882 1.000 0.875 CA 1.157 9 residues pruned to eliminate duplicates Z: 18 26.122 2.159 0.685 0.764 0.882 0.647 CA 1.562 15 residues pruned to eliminate duplicates Z: 17 36.088 2.258 0.922 0.932 1.000 0.812 CA 1.451 17 residues pruned to eliminate duplicates Z: 24 11.679 1.668 0.649 0.502 0.826 0.739 CB 1.069 32 residues pruned to eliminate duplicates Z: 11 22.900 2.125 0.971 0.750 1.000 0.700 CB 1.383 11 residues pruned to eliminate duplicates Z: 11 25.114 2.064 0.923 0.911 0.900 0.700 CA 1.575 11 residues pruned to eliminate duplicates Z: 9 15.452 2.147 0.280 0.876 1.000 0.875 CA 1.445 9 residues pruned to eliminate duplicates Z: 6 15.792 1.975 0.791 0.860 1.000 1.000 CB 1.469 7 residues pruned to eliminate duplicates Z: 16 27.905 2.107 0.816 0.858 0.933 0.733 CB 1.486 16 residues pruned to eliminate duplicates Z: 11 17.142 1.787 1.004 0.749 0.900 0.300 CB 1.346 11 residues pruned to eliminate duplicates Z: 20 14.037 1.929 0.405 0.595 0.737 0.632 CB 1.472 20 residues pruned to eliminate duplicates Z: 6 6.281 1.751 0.510 0.738 0.800 0.800 CA 1.073 6 residues pruned to eliminate duplicates Z: 10 19.578 2.177 0.675 0.895 1.000 0.556 CB 1.283 10 residues pruned to eliminate duplicates Z: 9 7.134 1.579 0.204 0.818 1.000 0.500 CA 1.007 6 residues pruned to eliminate duplicates Z: 15 28.983 2.251 0.851 0.840 0.857 0.500 CB 1.619 15 residues pruned to eliminate duplicates Z: 19 15.625 1.989 0.216 0.495 1.000 0.667 CB 1.529 19 residues pruned to eliminate duplicates Z: 15 20.350 1.887 0.670 0.851 0.929 0.571 CB 1.376 15 residues pruned to eliminate duplicates Z: 43 40.614 2.181 0.654 0.660 0.952 0.571 CB 1.573 43 residues pruned to eliminate duplicates Z: 15 25.691 2.098 0.763 0.842 0.929 0.643 CA 1.490 15 residues pruned to eliminate duplicates Z: 11 12.518 1.834 0.435 0.547 1.000 0.700 CA 1.437 11 residues pruned to eliminate duplicates Z: 9 14.946 1.956 0.786 0.865 0.875 0.625 CA 1.267 9 residues pruned to eliminate duplicates Z: 8 3.695 1.445 0.348 0.295 0.857 0.429 CA 1.052 Z: 18 37.013 2.166 1.099 0.838 0.941 0.294 CB 1.568 18 residues pruned to eliminate duplicates Z: 6 4.322 1.624 0.171 0.491 0.800 0.800 O 1.282 Z: 11 19.513 2.062 0.555 0.832 1.000 0.900 CA 1.445 11 residues pruned to eliminate duplicates Z: 6 7.536 1.843 0.082 0.794 1.000 0.800 CB 1.306 6 residues pruned to eliminate duplicates Z: 22 23.177 2.100 0.551 0.628 1.000 0.857 CB 1.376 22 residues pruned to eliminate duplicates Z: 11 8.609 1.826 0.365 0.534 0.800 0.600 CB 1.320 9 residues pruned to eliminate duplicates Z: 9 26.585 2.085 0.899 0.892 1.000 0.750 CA 1.705 9 residues pruned to eliminate duplicates Z: 8 3.292 1.519 0.428 0.446 0.714 0.571 CB 0.850 Z: 7 5.319 1.547 0.112 0.626 1.000 0.833 CB 1.121 Z: 45 48.645 2.212 0.738 0.742 0.977 0.750 CB 1.571 45 residues pruned to eliminate duplicates Z: 7 5.409 1.834 -0.154 0.812 1.000 0.833 N 1.085 Z: 40 36.482 2.123 0.748 0.626 0.923 0.667 CB 1.515 40 residues pruned to eliminate duplicates Z: 7 4.550 1.433 0.475 0.730 1.000 0.333 CB 0.714 Z: 6 3.182 1.942 -0.118 0.426 0.800 0.600 CB 1.122 4 residues pruned to eliminate duplicates Z: 8 11.386 2.044 0.440 0.494 1.000 0.714 CB 1.471 8 residues pruned to eliminate duplicates Z: 10 5.218 1.583 0.263 0.466 0.889 0.556 CB 1.013 Z: 6 3.270 1.651 0.123 0.460 0.600 0.400 CB 1.370 Z: 8 12.998 1.891 0.936 0.799 0.857 0.286 CB 1.205 8 residues pruned to eliminate duplicates Z: 33 15.199 1.948 0.136 0.570 0.844 0.688 CA 1.344 33 residues pruned to eliminate duplicates Z: 20 25.588 2.061 0.744 0.746 0.947 0.789 CA 1.384 20 residues pruned to eliminate duplicates Z: 6 3.681 1.488 0.276 0.493 0.800 0.600 O 1.092 6 residues pruned to eliminate duplicates Z: 6 2.123 1.345 0.526 0.418 0.600 0.400 CB 0.840 Z: 6 6.188 1.778 0.680 0.486 0.800 0.400 CB 1.175 Z: 11 8.497 1.998 0.351 0.563 0.900 0.800 CB 1.040 11 residues pruned to eliminate duplicates 8 1.961 1.786 0.203 0.071 0.571 0.286 CB 1.057 ? Z: 8 10.134 1.683 0.654 0.821 0.857 0.857 N 1.215 9 residues pruned to eliminate duplicates Z: 15 12.877 1.966 0.340 0.591 0.929 0.643 CB 1.290 15 residues pruned to eliminate duplicates Z: 15 19.699 2.104 0.531 0.846 1.000 0.643 CA 1.214 15 residues pruned to eliminate duplicates Z: 10 7.856 1.653 0.959 0.400 0.778 0.333 CB 1.156 10 residues pruned to eliminate duplicates Z: 8 3.783 1.701 0.281 0.226 0.714 0.429 CB 1.265 Z: 7 8.847 1.815 0.372 0.849 0.833 0.667 N 1.290 7 residues pruned to eliminate duplicates Z: 12 5.832 1.607 0.414 0.405 0.818 0.636 CB 1.045 Z: 16 7.257 1.811 0.217 0.409 0.800 0.533 CB 1.170 15 residues pruned to eliminate duplicates Z: 8 4.042 1.545 0.269 0.322 0.714 0.571 O 1.328 Z: 16 36.773 2.301 1.098 0.899 0.867 0.267 CB 1.622 16 residues pruned to eliminate duplicates Z: 12 9.724 1.898 0.539 0.537 0.727 0.364 CB 1.331 12 residues pruned to eliminate duplicates Z: 10 5.783 1.733 0.283 0.374 0.778 0.556 CA 1.276 10 residues pruned to eliminate duplicates Z: 8 8.734 1.704 0.413 0.855 1.000 1.000 CA 1.012 7 residues pruned to eliminate duplicates Z: 6 6.336 1.695 0.124 0.667 1.000 0.600 O 1.274 Z: 25 24.034 2.092 0.480 0.653 0.958 0.708 CB 1.434 25 residues pruned to eliminate duplicates 6 1.953 1.342 0.113 0.317 1.000 0.800 CA 0.716 ? Z: 13 25.653 2.192 0.598 0.758 1.000 0.667 CA 1.681 13 residues pruned to eliminate duplicates Z: 9 11.163 2.043 0.327 0.887 1.000 0.875 CB 1.049 9 residues pruned to eliminate duplicates Z: 13 9.064 1.845 0.231 0.509 0.917 0.583 CB 1.246 13 residues pruned to eliminate duplicates Z: 11 12.889 2.012 0.518 0.748 0.900 0.800 CA 1.188 11 residues pruned to eliminate duplicates Z: 11 18.990 1.990 0.447 0.862 1.000 1.000 CA 1.531 11 residues pruned to eliminate duplicates Z: 9 3.472 1.383 0.437 0.322 1.000 0.500 CB 0.751 Z: 13 6.867 1.819 0.130 0.348 0.917 0.500 CB 1.241 9 residues pruned to eliminate duplicates Z: 10 10.002 2.022 0.532 0.660 0.667 0.444 CA 1.392 10 residues pruned to eliminate duplicates Z: 27 21.106 1.909 0.564 0.578 0.846 0.692 CB 1.520 27 residues pruned to eliminate duplicates Z: 11 6.618 1.578 0.393 0.362 0.900 0.300 CB 1.227 Z: 7 9.478 1.839 0.483 0.716 1.000 0.667 N 1.166 7 residues pruned to eliminate duplicates Z: 9 4.296 1.738 0.189 0.331 0.750 0.375 CB 1.179 Z: 7 3.773 1.280 0.725 0.442 1.000 0.667 CB 0.741 Z: 6 5.804 1.319 0.872 0.520 1.000 0.400 N 1.030 Z: 9 3.802 1.685 0.341 0.271 0.750 0.500 CB 1.029 Z: 17 32.308 2.189 0.927 0.893 1.000 0.875 CA 1.374 17 residues pruned to eliminate duplicates Z: 15 10.197 1.899 0.219 0.557 0.786 0.429 CB 1.418 15 residues pruned to eliminate duplicates Z: 8 9.075 1.863 0.105 0.906 1.000 1.000 CA 1.185 8 residues pruned to eliminate duplicates Z: 6 2.471 1.302 0.056 0.299 1.000 0.400 N 1.005 Z: 23 20.351 2.188 0.202 0.650 0.909 0.773 CA 1.579 23 residues pruned to eliminate duplicates Z: 9 6.905 1.773 0.394 0.501 0.875 0.375 CB 1.129 8 residues pruned to eliminate duplicates 8 1.412 1.391 0.128 0.395 0.571 0.286 CB 0.665 ? Z: 13 8.105 1.737 0.416 0.592 0.750 0.750 CB 1.162 13 residues pruned to eliminate duplicates 6 1.716 1.465 0.140 0.377 0.600 0.600 CB 0.874 ? Z: 24 17.609 1.982 0.475 0.527 0.870 0.609 CB 1.407 24 residues pruned to eliminate duplicates Z: 8 18.835 2.009 0.939 0.870 1.000 0.714 CB 1.334 8 residues pruned to eliminate duplicates Z: 14 10.109 1.826 0.385 0.395 0.923 0.615 CB 1.341 14 residues pruned to eliminate duplicates Z: 9 6.776 1.640 0.565 0.538 0.875 0.500 CA 1.028 9 residues pruned to eliminate duplicates Z: 37 27.533 1.974 0.661 0.528 0.972 0.611 CB 1.401 36 residues pruned to eliminate duplicates Z: 23 21.366 2.059 0.567 0.582 0.864 0.636 CB 1.511 23 residues pruned to eliminate duplicates Z: 10 13.347 1.976 0.111 0.827 1.000 0.778 CA 1.527 10 residues pruned to eliminate duplicates Z: 18 31.113 2.243 0.735 0.797 1.000 0.647 CA 1.495 19 residues pruned to eliminate duplicates Z: 16 28.563 2.219 0.669 0.856 0.933 0.933 CB 1.573 16 residues pruned to eliminate duplicates Z: 20 16.639 1.957 0.622 0.557 0.789 0.474 CA 1.441 20 residues pruned to eliminate duplicates Z: 12 19.156 2.274 0.323 0.851 0.909 0.636 CA 1.563 12 residues pruned to eliminate duplicates Z: 9 15.777 2.032 0.659 0.668 1.000 0.750 CA 1.416 9 residues pruned to eliminate duplicates Z: 8 8.448 1.815 0.801 0.700 0.857 0.571 CA 0.950 8 residues pruned to eliminate duplicates Z: 6 2.636 1.463 0.209 0.497 0.800 0.400 CB 0.836 Z: 20 28.712 2.135 0.839 0.670 0.947 0.579 CA 1.514 18 residues pruned to eliminate duplicates Z: 9 3.153 1.394 -0.013 0.425 0.875 0.625 CB 1.002 6 residues pruned to eliminate duplicates Z: 8 3.945 1.780 0.056 0.666 1.000 1.000 CB 0.681 15 residues pruned to eliminate duplicates Z: 8 11.590 2.195 0.504 0.486 0.857 0.429 CB 1.569 8 residues pruned to eliminate duplicates Z: 15 3.492 1.224 0.151 0.329 0.857 0.357 CA 0.933 10 residues pruned to eliminate duplicates Z: 9 22.678 1.921 1.317 0.784 1.000 0.375 CA 1.403 9 residues pruned to eliminate duplicates Z: 31 41.161 2.166 0.984 0.685 0.933 0.667 CB 1.582 31 residues pruned to eliminate duplicates Z: 13 9.488 1.628 0.389 0.563 0.917 0.750 CB 1.244 22 residues pruned to eliminate duplicates Z: 9 7.153 1.572 0.512 0.591 1.000 0.625 CB 0.975 Z: 8 6.918 1.828 -0.086 0.685 1.000 0.714 N 1.321 8 residues pruned to eliminate duplicates Z: 12 19.034 1.846 0.446 0.884 1.000 0.727 CA 1.553 12 residues pruned to eliminate duplicates Z: 8 3.696 1.572 0.063 0.513 1.000 0.714 CB 0.826 Z: 9 7.733 1.661 0.463 0.661 0.875 0.750 CB 1.108 9 residues pruned to eliminate duplicates Z: 7 3.543 1.635 0.057 0.420 0.833 0.500 CB 1.091 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.649 1.703 0.284 0.748 1.000 0.800 CB 0.925 6 residues pruned to eliminate duplicates Z: 6 6.133 1.679 0.266 0.772 1.000 1.000 CB 1.014 7 residues pruned to eliminate duplicates Z: 8 19.682 2.183 0.587 0.820 1.000 0.571 CB 1.627 10 residues pruned to eliminate duplicates Z: 8 13.780 2.162 0.142 0.837 1.000 0.571 CB 1.579 8 residues pruned to eliminate duplicates Z: 14 11.378 1.886 0.479 0.558 0.769 0.615 CB 1.391 14 residues pruned to eliminate duplicates Z: 10 10.067 2.049 0.400 0.814 0.778 0.667 CB 1.145 10 residues pruned to eliminate duplicates Z: 12 10.229 1.930 0.506 0.629 0.727 0.636 CB 1.293 12 residues pruned to eliminate duplicates Z: 11 12.817 1.872 0.661 0.802 0.900 0.900 CB 1.113 11 residues pruned to eliminate duplicates Z: 12 12.949 1.841 0.573 0.796 1.000 0.818 CB 1.040 12 residues pruned to eliminate duplicates Z: 9 10.968 1.961 0.437 0.550 1.000 0.750 CB 1.311 9 residues pruned to eliminate duplicates Z: 19 14.244 1.872 0.547 0.594 0.889 0.611 CB 1.193 19 residues pruned to eliminate duplicates Z: 7 4.702 1.579 0.391 0.436 0.833 0.667 CA 1.121 6 residues pruned to eliminate duplicates Z: 6 5.493 1.579 0.370 0.457 1.000 1.000 CA 1.187 6 residues pruned to eliminate duplicates Z: 12 8.271 1.832 0.305 0.388 0.909 0.545 CB 1.291 12 residues pruned to eliminate duplicates Z: 17 14.520 1.908 0.372 0.647 1.000 0.562 CB 1.209 17 residues pruned to eliminate duplicates Z: 17 14.476 1.931 0.474 0.596 0.938 0.688 CB 1.238 17 residues pruned to eliminate duplicates Z: 16 15.177 1.866 0.501 0.565 0.933 0.600 CB 1.407 16 residues pruned to eliminate duplicates Z: 15 13.396 1.959 0.406 0.571 0.929 0.500 CB 1.307 15 residues pruned to eliminate duplicates Z: 13 8.090 1.662 0.415 0.541 0.917 0.417 CB 1.041 13 residues pruned to eliminate duplicates Z: 6 5.588 1.897 0.126 0.629 0.800 0.600 CB 1.295 6 residues pruned to eliminate duplicates Z: 6 5.225 1.909 0.074 0.763 0.800 0.600 CB 1.128 6 residues pruned to eliminate duplicates Z: 7 4.746 1.801 0.225 0.711 0.667 0.500 CB 1.088 7 residues pruned to eliminate duplicates Z: 11 7.476 1.786 0.435 0.509 0.800 0.500 CA 1.143 11 residues pruned to eliminate duplicates Z: 14 6.107 1.713 0.406 0.393 0.769 0.462 CB 1.024 14 residues pruned to eliminate duplicates Z: 7 2.076 1.571 0.578 0.344 0.500 0.333 CB 0.810 7 residues pruned to eliminate duplicates Z: 11 8.635 1.795 0.405 0.565 0.800 0.700 CA 1.271 11 residues pruned to eliminate duplicates Z: 9 6.697 1.741 0.393 0.519 0.875 0.500 CA 1.094 7 residues pruned to eliminate duplicates Z: 8 13.998 1.777 0.678 0.905 1.000 0.714 CB 1.263 9 residues pruned to eliminate duplicates Z: 8 10.105 1.828 0.659 0.851 0.714 0.571 CB 1.305 8 residues pruned to eliminate duplicates Z: 11 6.489 1.611 0.501 0.583 0.900 0.600 CB 0.871 11 residues pruned to eliminate duplicates Z: 6 7.452 1.588 0.983 0.604 1.000 0.600 CB 0.958 6 residues pruned to eliminate duplicates Z: 10 5.714 1.626 0.294 0.456 0.889 0.778 CA 1.066 8 residues pruned to eliminate duplicates Z: 8 9.410 1.820 0.459 0.761 1.000 0.714 CB 1.062 8 residues pruned to eliminate duplicates Z: 8 8.505 1.834 0.109 0.760 1.000 0.714 CB 1.254 8 residues pruned to eliminate duplicates Z: 11 7.021 1.756 0.264 0.519 0.800 0.500 CB 1.227 11 residues pruned to eliminate duplicates Z: 44 23.519 1.938 0.523 0.505 0.884 0.581 CB 1.369 44 residues pruned to eliminate duplicates Z: 17 14.336 1.822 0.437 0.531 0.938 0.500 CB 1.417 17 residues pruned to eliminate duplicates Z: 11 12.168 1.827 0.447 0.700 1.000 0.600 CB 1.213 11 residues pruned to eliminate duplicates Z: 10 6.605 1.875 0.326 0.456 0.889 0.556 CB 1.042 10 residues pruned to eliminate duplicates Z: 12 7.741 1.649 0.630 0.471 0.818 0.182 CB 1.093 12 residues pruned to eliminate duplicates Z: 19 7.809 1.816 0.260 0.294 0.944 0.333 CB 1.073 18 residues pruned to eliminate duplicates Z: 15 21.370 2.223 0.498 0.688 0.857 0.500 CA 1.685 15 residues pruned to eliminate duplicates Z: 15 22.904 2.187 0.473 0.728 1.000 0.643 CA 1.546 26 residues pruned to eliminate duplicates Z: 17 20.873 2.088 0.507 0.711 0.938 0.625 CA 1.461 17 residues pruned to eliminate duplicates Z: 15 24.829 2.235 0.487 0.754 1.000 0.643 CA 1.593 15 residues pruned to eliminate duplicates Z: 10 22.896 2.331 0.412 0.896 1.000 1.000 CA 1.661 10 residues pruned to eliminate duplicates Z: 11 16.143 2.194 0.514 0.628 0.900 0.600 CA 1.514 11 residues pruned to eliminate duplicates Z: 10 13.795 2.253 0.501 0.700 0.778 0.667 CA 1.457 10 residues pruned to eliminate duplicates Z: 12 16.192 2.036 0.873 0.612 0.818 0.455 CB 1.407 12 residues pruned to eliminate duplicates Z: 10 23.002 2.257 0.874 0.699 0.889 0.444 CB 1.700 10 residues pruned to eliminate duplicates Z: 11 15.720 2.186 0.594 0.624 0.800 0.700 CB 1.587 11 residues pruned to eliminate duplicates Z: 17 20.475 2.074 0.637 0.745 0.812 0.500 CA 1.490 17 residues pruned to eliminate duplicates Z: 27 35.964 2.266 0.824 0.750 0.923 0.577 CB 1.478 28 residues pruned to eliminate duplicates Z: 6 2.739 1.388 0.692 0.221 0.800 0.400 N 0.904 6 residues pruned to eliminate duplicates Z: 46 52.267 2.231 0.933 0.703 0.956 0.756 CB 1.572 46 residues pruned to eliminate duplicates Z: 18 31.309 2.297 0.654 0.796 0.941 0.706 CA 1.639 18 residues pruned to eliminate duplicates Z: 26 35.054 2.170 0.843 0.649 1.000 0.520 CA 1.525 26 residues pruned to eliminate duplicates Z: 29 34.308 2.192 0.804 0.692 0.964 0.750 CB 1.426 29 residues pruned to eliminate duplicates Z: 61 49.676 2.187 0.740 0.676 0.950 0.717 CB 1.509 62 residues pruned to eliminate duplicates Z: 16 40.656 2.330 1.127 0.910 1.000 0.467 CB 1.502 16 residues pruned to eliminate duplicates Z: 25 36.236 2.270 0.894 0.722 0.958 0.625 CB 1.469 25 residues pruned to eliminate duplicates Z: 26 36.037 2.267 0.963 0.701 0.960 0.600 CB 1.406 26 residues pruned to eliminate duplicates Z: 29 33.549 2.085 0.849 0.651 0.964 0.500 CA 1.481 26 residues pruned to eliminate duplicates Z: 16 43.154 2.350 1.160 0.897 1.000 0.467 CB 1.572 16 residues pruned to eliminate duplicates Z: 16 32.449 2.215 1.330 0.796 0.867 0.400 CB 1.446 16 residues pruned to eliminate duplicates Z: 64 43.833 2.145 0.666 0.658 0.905 0.603 CB 1.475 64 residues pruned to eliminate duplicates Z: 49 47.473 2.219 0.750 0.667 0.958 0.688 CB 1.578 51 residues pruned to eliminate duplicates Z: 16 40.358 2.352 1.188 0.941 0.933 0.667 CB 1.505 16 residues pruned to eliminate duplicates Z: 47 46.378 2.229 0.703 0.662 0.978 0.696 CB 1.585 47 residues pruned to eliminate duplicates Z: 48 45.766 2.175 0.805 0.662 0.957 0.766 CB 1.529 48 residues pruned to eliminate duplicates Z: 26 38.956 2.245 0.969 0.689 0.960 0.800 CB 1.545 26 residues pruned to eliminate duplicates Z: 15 33.712 2.281 1.173 0.793 0.929 0.714 CA 1.515 15 residues pruned to eliminate duplicates Z: 49 40.694 2.159 0.691 0.655 0.896 0.750 CB 1.554 49 residues pruned to eliminate duplicates Z: 46 43.285 2.218 0.727 0.696 0.911 0.644 CB 1.545 46 residues pruned to eliminate duplicates Z: 50 43.085 2.213 0.677 0.653 0.939 0.612 CB 1.533 50 residues pruned to eliminate duplicates Z: 49 43.690 2.212 0.677 0.661 0.938 0.583 CB 1.562 49 residues pruned to eliminate duplicates Z: 51 41.815 2.160 0.780 0.640 0.920 0.700 CB 1.466 51 residues pruned to eliminate duplicates Z: 18 31.470 2.266 0.552 0.744 1.000 0.824 CB 1.746 18 residues pruned to eliminate duplicates Z: 15 12.222 1.943 0.592 0.403 0.929 0.571 CB 1.259 15 residues pruned to eliminate duplicates Z: 18 30.242 2.248 0.578 0.766 0.941 0.765 CB 1.734 18 residues pruned to eliminate duplicates Z: 21 25.730 2.114 0.567 0.669 0.900 0.600 CB 1.650 21 residues pruned to eliminate duplicates Z: 21 27.770 2.242 0.602 0.691 0.900 0.850 CB 1.613 21 residues pruned to eliminate duplicates Z: 27 21.412 1.991 0.598 0.501 0.885 0.615 CB 1.490 27 residues pruned to eliminate duplicates Z: 24 23.787 2.087 0.561 0.602 0.913 0.652 CB 1.514 24 residues pruned to eliminate duplicates Z: 25 18.125 2.025 0.441 0.601 0.833 0.708 CB 1.382 25 residues pruned to eliminate duplicates Z: 21 26.956 2.164 0.659 0.663 0.850 0.750 CB 1.698 21 residues pruned to eliminate duplicates Z: 23 26.096 2.120 0.617 0.608 0.909 0.727 CB 1.611 23 residues pruned to eliminate duplicates Z: 19 31.887 2.251 0.605 0.748 0.944 0.778 CB 1.765 19 residues pruned to eliminate duplicates Z: 25 21.064 2.053 0.503 0.587 0.833 0.750 CB 1.538 25 residues pruned to eliminate duplicates Z: 18 31.072 2.278 0.591 0.727 0.941 0.824 CB 1.800 18 residues pruned to eliminate duplicates Z: 21 27.497 2.133 0.688 0.655 0.900 0.700 CB 1.643 21 residues pruned to eliminate duplicates Z: 27 28.604 1.980 0.688 0.628 0.962 0.846 CB 1.549 27 residues pruned to eliminate duplicates Z: 23 20.284 2.168 0.297 0.586 0.909 0.818 CB 1.557 23 residues pruned to eliminate duplicates Z: 22 29.786 2.258 0.512 0.688 0.952 0.810 CB 1.683 22 residues pruned to eliminate duplicates Z: 52 38.028 2.190 0.561 0.627 0.902 0.627 CB 1.532 52 residues pruned to eliminate duplicates Z: 40 23.865 2.038 0.351 0.591 0.872 0.744 CA 1.460 40 residues pruned to eliminate duplicates Z: 34 31.397 2.220 0.335 0.693 0.939 0.788 CA 1.646 34 residues pruned to eliminate duplicates Z: 62 43.106 2.178 0.527 0.653 0.918 0.721 CA 1.568 62 residues pruned to eliminate duplicates Z: 17 12.965 2.017 0.142 0.646 0.938 0.688 CA 1.309 17 residues pruned to eliminate duplicates Z: 14 15.583 1.904 0.448 0.649 0.923 0.769 CA 1.478 14 residues pruned to eliminate duplicates Z: 62 37.645 2.118 0.575 0.590 0.869 0.738 CB 1.526 62 residues pruned to eliminate duplicates Z: 39 26.713 2.107 0.306 0.627 0.842 0.711 CB 1.658 39 residues pruned to eliminate duplicates Z: 11 14.968 2.223 0.029 0.822 0.900 0.800 CA 1.739 11 residues pruned to eliminate duplicates Z: 12 17.267 2.020 0.404 0.730 0.909 0.818 N 1.643 12 residues pruned to eliminate duplicates Z: 23 14.186 1.974 0.587 0.484 0.727 0.500 CB 1.349 23 residues pruned to eliminate duplicates Z: 14 17.767 2.057 0.591 0.683 0.846 0.615 CB 1.504 14 residues pruned to eliminate duplicates Z: 57 38.560 2.164 0.542 0.636 0.857 0.625 CB 1.587 57 residues pruned to eliminate duplicates Z: 12 18.213 2.149 0.843 0.759 0.818 0.545 CB 1.346 12 residues pruned to eliminate duplicates Z: 12 23.526 1.962 0.865 0.838 1.000 0.545 N 1.448 12 residues pruned to eliminate duplicates 7 1.255 1.373 -0.063 0.236 0.667 0.500 N 0.812 ? Z: 9 4.024 1.561 0.417 0.364 0.875 0.500 CB 0.851 Z: 16 21.469 1.877 0.833 0.695 0.933 0.733 CB 1.445 16 residues pruned to eliminate duplicates Z: 14 19.022 1.976 0.538 0.743 0.923 0.615 CB 1.513 14 residues pruned to eliminate duplicates Z: 10 13.345 1.833 0.656 0.566 1.000 0.444 CB 1.375 9 residues pruned to eliminate duplicates Z: 13 22.603 2.020 0.510 0.810 1.000 0.667 CA 1.633 13 residues pruned to eliminate duplicates Z: 16 13.542 1.837 0.468 0.582 0.867 0.467 CB 1.384 16 residues pruned to eliminate duplicates Z: 14 13.818 1.877 0.495 0.541 0.846 0.385 O 1.551 12 residues pruned to eliminate duplicates Z: 14 26.642 1.968 0.783 0.843 1.000 0.615 CB 1.568 17 residues pruned to eliminate duplicates Z: 13 22.789 1.947 0.660 0.825 0.917 0.500 N 1.676 13 residues pruned to eliminate duplicates Z: 19 16.284 1.877 0.834 0.517 0.722 0.333 CB 1.519 19 residues pruned to eliminate duplicates Z: 17 20.467 1.881 0.868 0.617 0.938 0.562 CB 1.390 17 residues pruned to eliminate duplicates Z: 18 15.217 1.811 0.791 0.539 0.824 0.353 CB 1.329 18 residues pruned to eliminate duplicates Z: 18 20.289 1.876 0.975 0.593 0.941 0.529 CB 1.291 18 residues pruned to eliminate duplicates Z: 24 13.591 1.716 0.849 0.453 0.783 0.348 CB 1.198 24 residues pruned to eliminate duplicates Z: 20 14.755 1.838 0.751 0.561 0.684 0.421 CB 1.448 20 residues pruned to eliminate duplicates Z: 34 19.596 1.953 0.504 0.428 0.848 0.576 CB 1.476 34 residues pruned to eliminate duplicates Z: 13 21.138 2.152 0.495 0.548 1.000 0.750 CB 1.809 13 residues pruned to eliminate duplicates Z: 14 17.349 2.053 0.373 0.581 1.000 0.692 CB 1.578 14 residues pruned to eliminate duplicates Z: 26 18.215 2.017 0.452 0.527 0.960 0.640 CB 1.261 26 residues pruned to eliminate duplicates Z: 21 14.388 1.941 0.389 0.436 0.900 0.600 CB 1.417 21 residues pruned to eliminate duplicates Z: 59 26.132 1.869 0.597 0.449 0.931 0.517 CB 1.302 59 residues pruned to eliminate duplicates Z: 6 6.053 1.820 0.353 0.427 1.000 0.600 CA 1.186 Z: 6 7.330 1.876 0.792 0.266 1.000 0.400 N 1.273 Z: 6 7.430 2.003 0.592 0.336 0.800 0.400 CA 1.558 Z: 8 7.731 1.661 1.100 0.438 0.857 0.857 N 1.042 Z: 6 3.307 1.543 0.505 0.350 1.000 0.400 CA 0.750 Z: 6 5.051 1.660 0.680 0.338 1.000 0.600 CA 0.967 Z: 10 5.369 1.594 0.380 0.404 0.778 0.333 CA 1.157 Z: 8 7.416 1.676 0.746 0.482 0.857 0.571 O 1.139 Z: 12 14.434 1.950 0.655 0.608 0.909 0.545 CA 1.338 12 residues pruned to eliminate duplicates Z: 24 20.842 1.987 0.450 0.539 0.870 0.652 CB 1.669 24 residues pruned to eliminate duplicates Z: 33 20.358 1.956 0.387 0.549 0.844 0.719 CB 1.499 33 residues pruned to eliminate duplicates Z: 10 14.985 2.051 0.347 0.808 0.889 0.778 CA 1.554 10 residues pruned to eliminate duplicates Z: 20 18.213 1.960 0.449 0.582 0.842 0.737 CB 1.615 20 residues pruned to eliminate duplicates Z: 21 19.477 1.954 0.599 0.542 0.850 0.550 CA 1.574 21 residues pruned to eliminate duplicates Z: 33 23.818 1.955 0.504 0.552 0.875 0.594 CB 1.556 33 residues pruned to eliminate duplicates Z: 22 20.822 2.017 0.402 0.610 0.952 0.667 CB 1.520 30 residues pruned to eliminate duplicates Z: 12 15.347 1.931 0.297 0.839 0.909 0.727 N 1.518 12 residues pruned to eliminate duplicates Z: 24 20.421 1.933 0.462 0.585 0.957 0.565 CB 1.452 23 residues pruned to eliminate duplicates Z: 12 17.769 1.888 0.512 0.702 1.000 1.000 CA 1.562 12 residues pruned to eliminate duplicates Z: 16 12.444 1.780 0.503 0.583 0.933 0.667 CB 1.187 16 residues pruned to eliminate duplicates Z: 10 11.634 1.926 0.396 0.601 1.000 0.556 CB 1.309 10 residues pruned to eliminate duplicates Z: 15 8.957 1.832 0.389 0.512 0.929 0.571 CB 1.002 15 residues pruned to eliminate duplicates Z: 9 12.537 1.863 0.542 0.883 1.000 0.750 CA 1.116 9 residues pruned to eliminate duplicates Z: 10 16.723 1.909 0.652 0.850 1.000 0.778 CA 1.310 10 residues pruned to eliminate duplicates Z: 15 6.868 1.824 0.448 0.461 0.786 0.500 CB 0.920 15 residues pruned to eliminate duplicates Z: 6 4.196 1.905 -0.015 0.675 0.800 0.800 N 1.064 6 residues pruned to eliminate duplicates Z: 19 26.550 2.097 0.670 0.757 1.000 0.500 CA 1.421 19 residues pruned to eliminate duplicates Z: 19 31.817 2.158 0.762 0.827 1.000 0.556 CA 1.487 19 residues pruned to eliminate duplicates Z: 19 34.240 2.152 0.817 0.862 1.000 0.722 CA 1.516 20 residues pruned to eliminate duplicates Z: 16 28.403 2.169 0.817 0.753 1.000 0.733 CA 1.485 16 residues pruned to eliminate duplicates Z: 20 34.639 2.160 0.891 0.798 1.000 0.632 CA 1.499 20 residues pruned to eliminate duplicates Z: 14 19.670 2.164 0.706 0.821 0.846 0.615 CA 1.321 14 residues pruned to eliminate duplicates Z: 18 36.832 2.267 0.879 0.823 1.000 0.824 CA 1.585 18 residues pruned to eliminate duplicates Z: 19 35.643 2.170 0.949 0.788 0.944 0.722 CA 1.632 19 residues pruned to eliminate duplicates Z: 19 35.058 2.203 0.967 0.738 0.944 0.667 CA 1.631 19 residues pruned to eliminate duplicates Z: 19 34.419 2.190 0.987 0.760 0.944 0.611 CA 1.567 19 residues pruned to eliminate duplicates Z: 16 28.012 2.138 0.906 0.879 0.867 0.467 CA 1.485 16 residues pruned to eliminate duplicates Z: 19 35.428 2.193 1.056 0.762 0.889 0.556 CA 1.651 19 residues pruned to eliminate duplicates Z: 17 35.090 2.253 1.017 0.802 1.000 0.438 CA 1.483 17 residues pruned to eliminate duplicates Z: 19 32.501 2.158 0.898 0.805 1.000 0.667 CA 1.434 19 residues pruned to eliminate duplicates Z: 19 33.640 2.225 0.942 0.758 0.944 0.667 CA 1.545 18 residues pruned to eliminate duplicates Z: 16 24.270 2.116 0.566 0.890 0.933 0.733 CA 1.458 16 residues pruned to eliminate duplicates Z: 19 29.581 2.196 0.838 0.697 0.944 0.611 CA 1.528 19 residues pruned to eliminate duplicates Z: 11 21.564 2.164 0.838 0.724 0.900 0.800 CA 1.556 11 residues pruned to eliminate duplicates Z: 15 17.456 2.045 0.713 0.540 0.857 0.714 CA 1.493 15 residues pruned to eliminate duplicates Z: 10 26.609 2.250 0.954 0.720 1.000 0.444 CA 1.654 10 residues pruned to eliminate duplicates Z: 12 17.021 2.091 0.794 0.595 0.818 0.545 CB 1.527 12 residues pruned to eliminate duplicates Z: 11 18.975 2.191 0.871 0.665 0.900 0.500 CA 1.397 11 residues pruned to eliminate duplicates Z: 12 20.399 2.079 0.904 0.708 0.909 0.455 CA 1.415 12 residues pruned to eliminate duplicates Z: 14 22.436 2.138 0.824 0.681 0.923 0.538 CA 1.464 12 residues pruned to eliminate duplicates Z: 12 22.337 2.010 0.966 0.789 1.000 0.909 CB 1.322 12 residues pruned to eliminate duplicates Z: 16 24.191 2.101 0.718 0.692 1.000 0.733 CB 1.452 22 residues pruned to eliminate duplicates Z: 14 20.575 2.071 0.902 0.577 1.000 0.615 CA 1.345 14 residues pruned to eliminate duplicates Z: 16 21.907 2.152 0.595 0.661 0.933 0.667 CB 1.522 16 residues pruned to eliminate duplicates Z: 16 19.527 2.099 0.525 0.610 0.867 0.533 CB 1.637 16 residues pruned to eliminate duplicates Z: 14 18.930 2.185 0.466 0.730 0.923 0.769 CA 1.443 14 residues pruned to eliminate duplicates 286 residues left after pruning, divided into chains as follows: A: 6 B: 12 C: 9 D: 6 E: 8 F: 18 G: 7 H: 19 I: 15 J: 62 K: 14 L: 57 M: 20 N: 19 O: 14 CC for partial structure against native data = 26.28 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.486, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.552, Connect. = 0.702 for dens.mod. cycle 2 = 0.300, Contrast = 0.616, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.607, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.603, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.599, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.597, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.595, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.593, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.591, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2447 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 479 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 35.863 2.259 0.887 0.882 1.000 0.688 CB 1.522 B: 17 26.694 2.167 0.819 0.938 0.938 0.500 CB 1.256 17 residues pruned to eliminate duplicates C: 18 18.876 1.983 0.551 0.621 0.941 0.588 CA 1.411 D: 17 26.710 2.226 0.805 0.922 0.938 0.688 CB 1.246 17 residues pruned to eliminate duplicates E: 19 28.067 2.159 0.708 0.830 0.944 0.833 CA 1.429 19 residues pruned to eliminate duplicates F: 11 16.086 2.098 0.043 0.911 1.000 0.800 CA 1.648 G: 12 9.119 1.903 0.403 0.370 0.909 0.455 CB 1.302 5 residues pruned to eliminate duplicates H: 11 24.043 2.119 0.795 0.898 0.900 0.900 CA 1.589 I: 16 22.986 2.118 0.516 0.841 1.000 0.733 CA 1.378 J: 9 16.181 2.150 0.500 0.836 0.875 0.625 CB 1.518 K: 17 16.831 2.026 0.725 0.492 0.750 0.562 CB 1.618 L: 9 12.558 2.024 0.238 0.738 1.000 0.625 N 1.431 M: 16 27.504 2.086 0.783 0.794 0.933 0.600 CA 1.582 16 residues pruned to eliminate duplicates N: 16 26.833 2.114 0.684 0.912 1.000 0.933 CA 1.378 16 residues pruned to eliminate duplicates O: 14 15.433 2.159 0.604 0.511 0.846 0.692 CB 1.445 18 residues pruned to eliminate duplicates P: 15 33.634 2.234 0.803 0.883 1.000 0.857 CA 1.614 15 residues pruned to eliminate duplicates Q: 8 11.429 2.009 0.509 0.699 0.857 0.571 N 1.386 8 residues pruned to eliminate duplicates R: 11 23.941 2.157 0.622 0.877 1.000 0.600 CA 1.571 S: 8 17.866 2.210 0.412 0.876 0.857 0.714 CB 1.835 8 residues pruned to eliminate duplicates T: 10 15.822 2.196 0.063 0.884 0.889 0.778 N 1.836 10 residues pruned to eliminate duplicates U: 8 4.089 1.864 -0.005 0.591 0.857 0.857 CB 0.892 V: 16 28.732 2.123 0.707 0.855 1.000 0.800 CA 1.511 16 residues pruned to eliminate duplicates W: 6 6.140 1.851 0.327 0.706 0.800 0.800 CB 1.158 X: 47 19.167 1.877 0.486 0.398 0.826 0.435 CB 1.366 29 residues pruned to eliminate duplicates Y: 7 10.102 2.146 0.099 0.846 1.000 0.667 N 1.299 7 residues pruned to eliminate duplicates Z: 15 20.505 1.990 0.789 0.825 0.929 0.714 CB 1.251 Z: 9 15.571 2.133 0.393 0.863 1.000 1.000 CB 1.360 10 residues pruned to eliminate duplicates Z: 11 21.156 1.962 0.534 0.866 1.000 0.700 CA 1.627 11 residues pruned to eliminate duplicates Z: 18 28.895 2.186 0.847 0.850 0.941 0.824 CB 1.366 17 residues pruned to eliminate duplicates Z: 8 16.303 2.235 0.711 0.668 0.857 0.714 CB 1.610 8 residues pruned to eliminate duplicates Z: 8 14.514 2.017 0.530 0.867 0.857 0.857 N 1.517 8 residues pruned to eliminate duplicates Z: 13 8.574 1.999 0.375 0.459 0.833 0.417 CB 1.128 13 residues pruned to eliminate duplicates Z: 11 20.987 2.155 0.411 0.850 1.000 0.700 CA 1.616 11 residues pruned to eliminate duplicates Z: 12 18.504 2.123 0.402 0.842 1.000 0.909 CA 1.396 11 residues pruned to eliminate duplicates Z: 15 30.699 2.249 0.735 0.882 0.929 0.643 CA 1.639 15 residues pruned to eliminate duplicates Z: 8 8.588 1.917 0.376 0.781 1.000 0.714 CB 0.961 Z: 15 22.611 2.110 0.525 0.774 0.929 0.857 CB 1.587 12 residues pruned to eliminate duplicates Z: 12 22.059 2.164 0.573 0.848 0.909 0.636 CA 1.594 13 residues pruned to eliminate duplicates Z: 10 17.463 2.178 0.135 0.852 1.000 0.889 CA 1.742 10 residues pruned to eliminate duplicates Z: 7 11.678 2.038 0.347 0.663 1.000 0.833 CB 1.494 8 residues pruned to eliminate duplicates Z: 7 7.779 1.829 0.422 0.651 0.833 0.667 CA 1.273 Z: 11 19.492 2.118 0.662 0.858 0.800 0.700 CA 1.612 11 residues pruned to eliminate duplicates Z: 11 17.480 1.973 0.352 0.866 1.000 0.800 CA 1.517 16 residues pruned to eliminate duplicates Z: 10 20.605 2.189 0.469 0.875 0.889 0.556 N 1.747 10 residues pruned to eliminate duplicates Z: 10 15.586 1.933 0.451 0.860 1.000 0.667 N 1.362 10 residues pruned to eliminate duplicates Z: 12 18.997 2.165 0.369 0.888 1.000 0.818 CA 1.393 12 residues pruned to eliminate duplicates Z: 14 17.686 1.976 0.808 0.707 0.923 0.538 CB 1.233 14 residues pruned to eliminate duplicates Z: 45 47.498 2.227 0.713 0.676 0.977 0.682 CB 1.633 36 residues pruned to eliminate duplicates Z: 16 34.832 2.143 1.033 0.903 0.933 0.267 CA 1.577 16 residues pruned to eliminate duplicates Z: 17 33.225 2.252 1.000 0.922 0.938 0.812 CB 1.383 17 residues pruned to eliminate duplicates Z: 10 18.153 2.150 0.294 0.880 0.889 0.778 CB 1.773 10 residues pruned to eliminate duplicates Z: 10 16.766 1.943 0.282 0.889 1.000 0.889 N 1.615 10 residues pruned to eliminate duplicates Z: 9 13.164 2.078 0.531 0.689 0.875 0.500 CA 1.406 8 residues pruned to eliminate duplicates Z: 13 16.068 1.958 0.517 0.860 0.917 0.583 CB 1.253 Z: 11 15.821 2.043 0.140 0.856 1.000 0.700 CB 1.584 11 residues pruned to eliminate duplicates Z: 6 3.052 2.117 -0.424 0.746 1.000 1.000 CB 0.899 6 residues pruned to eliminate duplicates Z: 18 36.460 2.188 0.954 0.894 1.000 0.824 CA 1.484 18 residues pruned to eliminate duplicates Z: 14 31.172 2.256 0.944 0.817 0.923 0.385 CA 1.621 14 residues pruned to eliminate duplicates Z: 53 39.588 2.156 0.635 0.622 0.942 0.654 CB 1.474 53 residues pruned to eliminate duplicates Z: 18 35.690 2.236 0.810 0.887 1.000 0.941 CA 1.542 18 residues pruned to eliminate duplicates Z: 18 31.180 2.148 0.890 0.866 1.000 0.706 CA 1.364 18 residues pruned to eliminate duplicates Z: 10 13.392 1.881 0.706 0.659 0.889 0.889 CB 1.350 10 residues pruned to eliminate duplicates Z: 14 21.258 2.035 0.503 0.874 1.000 0.769 CB 1.404 14 residues pruned to eliminate duplicates Z: 10 18.089 2.208 0.424 0.722 0.889 0.778 CB 1.766 10 residues pruned to eliminate duplicates Z: 10 20.154 1.974 0.643 0.871 1.000 0.778 CB 1.511 15 residues pruned to eliminate duplicates Z: 11 5.714 1.815 0.156 0.341 0.800 0.500 CB 1.280 Z: 8 19.039 1.930 0.952 0.843 1.000 0.714 N 1.422 Z: 13 16.122 1.994 0.401 0.783 0.917 0.667 CA 1.417 13 residues pruned to eliminate duplicates Z: 8 16.898 2.044 0.602 0.723 1.000 0.429 CA 1.596 8 residues pruned to eliminate duplicates Z: 13 18.626 1.972 0.764 0.849 0.833 0.333 CA 1.375 13 residues pruned to eliminate duplicates Z: 8 7.377 2.005 -0.164 0.833 0.857 0.857 N 1.455 9 residues pruned to eliminate duplicates Z: 6 7.372 1.613 0.379 0.769 1.000 0.600 CB 1.169 5 residues pruned to eliminate duplicates Z: 18 35.104 2.218 0.861 0.909 1.000 0.824 CA 1.464 18 residues pruned to eliminate duplicates Z: 12 6.772 1.768 0.239 0.326 1.000 0.545 CB 1.129 Z: 17 28.967 2.248 0.998 0.892 0.875 0.562 CB 1.324 17 residues pruned to eliminate duplicates Z: 12 15.671 1.942 0.420 0.822 1.000 0.818 CB 1.297 13 residues pruned to eliminate duplicates Z: 21 12.430 1.779 0.335 0.457 0.900 0.350 CB 1.358 18 residues pruned to eliminate duplicates Z: 11 18.850 1.956 0.544 0.882 1.000 0.800 CB 1.428 11 residues pruned to eliminate duplicates Z: 11 18.347 1.979 0.623 0.873 0.900 0.900 CA 1.462 11 residues pruned to eliminate duplicates Z: 15 30.007 2.200 0.825 0.862 0.929 0.571 CA 1.580 15 residues pruned to eliminate duplicates Z: 8 17.142 1.757 1.048 0.890 1.000 0.571 CA 1.295 Z: 7 12.314 2.035 0.519 0.581 1.000 0.667 CA 1.503 6 residues pruned to eliminate duplicates Z: 12 14.725 2.137 0.535 0.496 1.000 0.727 CB 1.358 11 residues pruned to eliminate duplicates Z: 10 12.077 1.923 0.717 0.751 0.889 0.444 CB 1.096 8 residues pruned to eliminate duplicates Z: 21 15.691 1.900 0.426 0.411 1.000 0.550 CB 1.421 21 residues pruned to eliminate duplicates Z: 12 24.208 2.134 0.612 0.864 1.000 0.909 CA 1.555 12 residues pruned to eliminate duplicates Z: 10 20.394 2.216 0.535 0.809 0.889 0.778 CA 1.718 10 residues pruned to eliminate duplicates Z: 10 15.728 1.955 0.580 0.807 1.000 0.778 CB 1.298 10 residues pruned to eliminate duplicates Z: 17 29.561 2.251 0.851 0.843 0.812 0.688 CB 1.625 17 residues pruned to eliminate duplicates Z: 11 16.830 2.024 0.535 0.832 0.900 0.800 CA 1.430 11 residues pruned to eliminate duplicates Z: 10 6.551 1.827 0.347 0.457 0.667 0.556 N 1.391 10 residues pruned to eliminate duplicates Z: 9 15.399 1.996 0.279 0.825 1.000 0.750 CB 1.610 9 residues pruned to eliminate duplicates Z: 6 4.887 1.969 -0.118 0.773 1.000 0.600 CB 0.989 5 residues pruned to eliminate duplicates Z: 12 17.639 1.960 0.396 0.859 1.000 0.727 CB 1.430 12 residues pruned to eliminate duplicates Z: 13 24.305 2.045 0.844 0.898 1.000 0.583 CB 1.331 14 residues pruned to eliminate duplicates Z: 15 30.954 2.207 0.793 0.877 1.000 0.571 CA 1.519 16 residues pruned to eliminate duplicates Z: 10 10.340 1.862 0.464 0.566 0.889 0.667 CB 1.334 10 residues pruned to eliminate duplicates Z: 11 24.860 2.173 0.789 0.875 0.900 0.500 CA 1.634 11 residues pruned to eliminate duplicates Z: 24 38.813 2.286 0.852 0.793 1.000 0.783 CB 1.478 24 residues pruned to eliminate duplicates Z: 7 11.025 1.927 0.511 0.876 1.000 0.833 CB 1.123 7 residues pruned to eliminate duplicates Z: 7 14.148 2.207 0.203 0.851 1.000 0.833 N 1.610 7 residues pruned to eliminate duplicates Z: 16 18.644 2.047 0.470 0.579 1.000 0.667 CB 1.483 16 residues pruned to eliminate duplicates Z: 12 11.825 1.822 0.144 0.886 1.000 0.909 CB 1.234 12 residues pruned to eliminate duplicates Z: 8 12.075 2.058 0.507 0.845 0.857 0.714 CB 1.277 8 residues pruned to eliminate duplicates Z: 10 8.181 1.813 0.456 0.411 0.889 0.778 CB 1.276 10 residues pruned to eliminate duplicates Z: 11 19.576 2.020 0.903 0.837 1.000 0.300 CB 1.204 11 residues pruned to eliminate duplicates Z: 6 4.283 1.903 -0.061 0.539 0.800 0.400 CB 1.290 Z: 11 4.072 1.813 -0.116 0.387 0.800 0.400 CB 1.133 11 residues pruned to eliminate duplicates Z: 11 17.984 2.092 0.745 0.813 1.000 0.800 CB 1.187 11 residues pruned to eliminate duplicates Z: 12 19.930 1.879 0.748 0.805 1.000 0.909 CA 1.402 12 residues pruned to eliminate duplicates Z: 18 33.421 2.236 0.749 0.845 1.000 0.706 CA 1.541 15 residues pruned to eliminate duplicates Z: 18 30.542 2.149 0.942 0.873 0.941 0.706 CB 1.373 18 residues pruned to eliminate duplicates Z: 12 18.261 1.917 0.637 0.818 0.909 0.818 CA 1.464 12 residues pruned to eliminate duplicates Z: 15 16.704 1.956 0.616 0.687 0.857 0.714 CB 1.387 15 residues pruned to eliminate duplicates Z: 44 42.534 2.176 0.678 0.626 1.000 0.744 CB 1.578 44 residues pruned to eliminate duplicates Z: 9 15.676 1.820 0.764 0.892 1.000 0.875 N 1.240 9 residues pruned to eliminate duplicates Z: 7 4.719 1.946 0.014 0.303 0.833 0.667 CB 1.459 7 residues pruned to eliminate duplicates Z: 9 9.798 1.649 0.395 0.771 1.000 0.625 CA 1.185 9 residues pruned to eliminate duplicates Z: 7 8.048 1.951 0.732 0.661 1.000 0.333 CB 0.838 7 residues pruned to eliminate duplicates Z: 14 22.359 2.022 0.846 0.824 1.000 0.769 CB 1.255 15 residues pruned to eliminate duplicates Z: 8 4.644 1.800 0.085 0.643 0.714 0.571 CB 1.100 Z: 12 22.162 1.890 0.848 0.814 1.000 0.727 CB 1.456 11 residues pruned to eliminate duplicates Z: 12 20.740 2.060 0.656 0.838 1.000 0.727 CA 1.370 12 residues pruned to eliminate duplicates Z: 9 8.863 1.856 0.837 0.527 0.875 0.750 CB 1.023 Z: 16 26.134 2.115 0.619 0.861 1.000 0.800 CA 1.448 16 residues pruned to eliminate duplicates Z: 13 7.826 1.746 0.522 0.500 0.833 0.667 CB 1.020 13 residues pruned to eliminate duplicates Z: 8 11.370 2.047 0.278 0.610 1.000 1.000 CB 1.480 Z: 15 6.603 1.939 0.054 0.363 0.929 0.643 CB 1.077 11 residues pruned to eliminate duplicates Z: 18 33.641 2.187 0.756 0.899 1.000 0.882 CA 1.519 18 residues pruned to eliminate duplicates Z: 12 19.466 1.960 0.784 0.722 1.000 0.636 CA 1.374 12 residues pruned to eliminate duplicates Z: 12 6.621 1.580 0.348 0.428 0.818 0.273 N 1.234 12 residues pruned to eliminate duplicates Z: 16 22.599 2.116 0.568 0.846 1.000 0.800 CA 1.307 16 residues pruned to eliminate duplicates Z: 20 33.710 2.187 0.822 0.844 0.947 0.632 CA 1.524 20 residues pruned to eliminate duplicates Z: 9 4.583 1.614 -0.073 0.583 1.000 0.625 CB 1.000 Z: 9 4.732 1.901 -0.041 0.466 0.875 0.500 CB 1.085 9 residues pruned to eliminate duplicates Z: 9 14.738 1.844 0.571 0.804 1.000 0.625 CA 1.379 9 residues pruned to eliminate duplicates 6 1.537 1.372 0.651 0.541 0.800 0.400 CB 0.365 ? Z: 7 17.290 2.079 0.711 0.882 1.000 0.667 CA 1.436 7 residues pruned to eliminate duplicates Z: 7 10.953 1.790 0.626 0.877 1.000 0.833 CA 1.116 7 residues pruned to eliminate duplicates Z: 33 29.970 2.014 0.709 0.560 0.938 0.531 CB 1.549 33 residues pruned to eliminate duplicates Z: 10 16.469 2.172 0.391 0.909 1.000 0.889 CA 1.290 10 residues pruned to eliminate duplicates Z: 8 14.258 1.714 0.705 0.886 1.000 0.714 CA 1.330 8 residues pruned to eliminate duplicates Z: 6 3.110 1.476 0.195 0.617 0.800 0.400 N 0.883 6 residues pruned to eliminate duplicates Z: 17 9.163 1.840 0.264 0.286 0.812 0.500 CB 1.543 17 residues pruned to eliminate duplicates Z: 40 36.675 2.196 0.651 0.640 0.923 0.744 CB 1.539 40 residues pruned to eliminate duplicates Z: 9 11.547 1.692 1.058 0.553 0.750 0.625 N 1.484 9 residues pruned to eliminate duplicates Z: 10 18.965 1.938 0.800 0.875 1.000 0.778 CA 1.319 10 residues pruned to eliminate duplicates Z: 12 3.626 1.568 0.033 0.294 0.818 0.273 CB 1.039 Z: 9 10.481 1.746 0.666 0.557 0.875 0.625 N 1.377 9 residues pruned to eliminate duplicates Z: 14 10.242 1.956 0.362 0.364 0.923 0.615 CB 1.336 14 residues pruned to eliminate duplicates Z: 7 17.179 1.778 1.228 0.825 1.000 0.833 CB 1.336 Z: 12 10.912 1.785 0.594 0.521 0.818 0.636 CB 1.385 12 residues pruned to eliminate duplicates Z: 18 16.994 2.099 0.289 0.532 1.000 0.647 CB 1.476 18 residues pruned to eliminate duplicates Z: 6 12.867 2.205 0.531 0.813 1.000 0.800 N 1.298 6 residues pruned to eliminate duplicates Z: 27 14.679 1.840 0.380 0.459 0.846 0.500 CA 1.398 35 residues pruned to eliminate duplicates Z: 8 5.338 1.676 0.320 0.370 0.714 0.571 CB 1.468 Z: 12 14.620 1.932 0.143 0.901 1.000 0.727 CA 1.425 12 residues pruned to eliminate duplicates Z: 16 16.245 1.987 0.505 0.590 0.933 0.533 CA 1.379 16 residues pruned to eliminate duplicates Z: 12 16.217 1.887 0.850 0.825 0.909 0.727 CB 1.163 12 residues pruned to eliminate duplicates Z: 10 19.664 2.107 0.343 0.895 1.000 0.889 CA 1.660 10 residues pruned to eliminate duplicates Z: 6 5.159 1.669 0.464 0.792 0.800 0.800 CB 0.913 6 residues pruned to eliminate duplicates Z: 9 12.249 1.739 0.549 0.775 1.000 0.750 CA 1.261 9 residues pruned to eliminate duplicates Z: 8 4.677 1.548 -0.042 0.648 1.000 0.571 CB 1.038 Z: 16 43.756 2.367 1.158 0.934 1.000 0.333 CB 1.543 16 residues pruned to eliminate duplicates Z: 8 12.431 1.926 0.263 0.862 1.000 0.714 CB 1.418 8 residues pruned to eliminate duplicates Z: 14 28.726 2.000 0.900 0.894 1.000 0.846 CB 1.505 13 residues pruned to eliminate duplicates Z: 7 10.716 1.847 0.929 0.632 0.833 0.667 CA 1.302 Z: 6 3.500 1.489 0.514 0.521 0.800 0.400 N 0.850 Z: 7 2.740 1.515 0.423 0.355 0.500 0.333 CA 1.213 Z: 10 13.411 1.946 0.516 0.898 1.000 0.556 CB 1.084 10 residues pruned to eliminate duplicates Z: 17 34.095 2.238 0.812 0.907 1.000 0.812 CB 1.495 17 residues pruned to eliminate duplicates Z: 9 17.077 2.077 0.632 0.867 1.000 0.875 CA 1.302 9 residues pruned to eliminate duplicates Z: 8 15.510 2.112 0.683 0.817 1.000 0.571 CB 1.252 8 residues pruned to eliminate duplicates Z: 12 6.488 1.537 0.502 0.376 0.818 0.636 CB 1.183 Z: 21 23.854 2.128 0.308 0.666 0.950 0.850 CB 1.731 21 residues pruned to eliminate duplicates Z: 10 6.096 1.748 0.153 0.515 0.889 0.778 CB 1.118 Z: 18 30.596 2.240 0.741 0.844 0.941 0.706 CA 1.505 18 residues pruned to eliminate duplicates Z: 6 2.513 1.832 -0.109 0.402 0.600 0.200 CB 1.273 Z: 8 9.376 1.875 0.867 0.392 1.000 0.429 CB 1.135 7 residues pruned to eliminate duplicates Z: 14 32.738 2.200 1.011 0.877 1.000 0.692 CB 1.490 14 residues pruned to eliminate duplicates Z: 8 7.969 1.878 0.358 0.714 1.000 0.714 CB 0.973 8 residues pruned to eliminate duplicates Z: 7 8.953 1.762 1.063 0.837 0.667 0.667 CB 1.128 7 residues pruned to eliminate duplicates Z: 7 5.222 1.777 -0.022 0.793 1.000 0.833 CB 0.948 Z: 13 15.251 1.813 0.721 0.843 0.750 0.500 CA 1.401 13 residues pruned to eliminate duplicates Z: 21 23.253 2.112 0.547 0.640 0.900 0.800 CB 1.551 21 residues pruned to eliminate duplicates Z: 6 4.490 1.759 -0.220 0.775 1.000 0.800 CB 1.148 6 residues pruned to eliminate duplicates Z: 42 27.836 2.012 0.562 0.557 0.878 0.561 CB 1.491 42 residues pruned to eliminate duplicates Z: 7 5.280 1.611 0.259 0.653 0.833 0.667 CB 1.106 Z: 22 14.474 1.861 0.482 0.561 0.905 0.619 CB 1.193 20 residues pruned to eliminate duplicates Z: 8 4.587 1.471 0.268 0.462 0.857 0.714 CB 1.128 Z: 8 3.580 1.638 0.379 0.448 0.714 0.571 CB 0.885 Z: 13 25.616 1.928 0.853 0.908 1.000 0.667 CB 1.470 13 residues pruned to eliminate duplicates Z: 9 16.550 1.852 0.875 0.831 1.000 0.500 CA 1.266 9 residues pruned to eliminate duplicates Z: 10 5.066 1.683 0.201 0.563 0.889 0.667 CB 0.884 9 residues pruned to eliminate duplicates Z: 12 8.159 1.861 0.443 0.402 0.909 0.727 CB 1.117 15 residues pruned to eliminate duplicates Z: 14 12.567 1.706 0.458 0.594 0.923 0.615 N 1.387 14 residues pruned to eliminate duplicates Z: 9 10.147 2.069 0.424 0.816 1.000 0.625 CB 0.926 9 residues pruned to eliminate duplicates Z: 9 2.967 1.441 0.383 0.320 0.750 0.250 CB 0.856 Z: 6 5.449 1.668 0.498 0.507 0.800 0.600 CB 1.210 Z: 21 24.333 2.194 0.554 0.627 1.000 0.700 CB 1.416 21 residues pruned to eliminate duplicates Z: 11 3.429 1.527 0.774 0.300 0.700 0.400 N 0.715 6 1.669 1.819 0.707 0.313 0.600 0.400 CB 0.493 ? Z: 7 4.011 1.702 -0.190 0.579 1.000 0.667 CB 1.101 8 residues pruned to eliminate duplicates Z: 9 17.762 2.048 0.603 0.876 1.000 1.000 CA 1.389 9 residues pruned to eliminate duplicates Z: 15 20.229 2.045 0.778 0.876 0.857 0.643 CA 1.260 15 residues pruned to eliminate duplicates Z: 8 7.062 1.917 -0.260 0.859 1.000 1.000 CB 1.383 8 residues pruned to eliminate duplicates Z: 16 22.834 2.136 0.542 0.854 0.933 0.733 CA 1.416 16 residues pruned to eliminate duplicates Z: 29 25.719 1.918 0.596 0.543 0.929 0.607 CB 1.638 31 residues pruned to eliminate duplicates Z: 16 8.711 1.600 0.431 0.504 0.800 0.667 CB 1.223 10 residues pruned to eliminate duplicates Z: 13 24.402 2.056 0.713 0.860 1.000 0.667 CA 1.471 13 residues pruned to eliminate duplicates Z: 16 18.410 2.088 0.578 0.556 0.867 0.533 CA 1.576 16 residues pruned to eliminate duplicates Z: 10 9.695 1.860 0.311 0.532 1.000 0.778 CA 1.285 10 residues pruned to eliminate duplicates Z: 14 7.689 1.757 0.109 0.630 1.000 0.692 CB 0.968 7 residues pruned to eliminate duplicates Z: 25 24.175 2.068 0.769 0.473 0.917 0.542 CB 1.512 25 residues pruned to eliminate duplicates Z: 7 8.732 1.630 0.493 0.863 0.833 0.667 CB 1.290 7 residues pruned to eliminate duplicates Z: 9 6.511 1.782 0.601 0.672 1.000 0.875 CB 0.688 9 residues pruned to eliminate duplicates Z: 6 3.983 1.314 0.321 0.349 1.000 0.600 CA 1.208 Z: 28 30.522 2.203 0.670 0.637 0.963 0.630 CB 1.458 28 residues pruned to eliminate duplicates Z: 9 5.552 1.786 0.297 0.348 0.750 0.500 N 1.331 Z: 7 4.699 1.755 0.098 0.574 1.000 0.500 CB 0.927 8 residues pruned to eliminate duplicates Z: 13 21.483 2.134 0.629 0.727 1.000 0.667 CA 1.453 13 residues pruned to eliminate duplicates Z: 33 24.979 1.940 0.672 0.519 0.938 0.562 CB 1.425 32 residues pruned to eliminate duplicates Z: 11 17.430 2.045 0.666 0.827 0.900 0.500 CB 1.355 11 residues pruned to eliminate duplicates Z: 13 3.395 1.574 0.424 0.364 0.500 0.333 CB 1.013 13 residues pruned to eliminate duplicates Z: 20 27.666 2.184 0.979 0.696 0.842 0.632 CB 1.458 20 residues pruned to eliminate duplicates Z: 15 13.564 1.663 0.874 0.509 0.857 0.571 N 1.345 14 residues pruned to eliminate duplicates Z: 17 30.878 2.133 1.048 0.931 0.938 0.812 CB 1.318 17 residues pruned to eliminate duplicates Z: 13 13.347 2.082 0.514 0.507 0.833 0.417 CA 1.457 8 residues pruned to eliminate duplicates Z: 12 15.608 1.856 0.524 0.790 1.000 0.636 CB 1.290 12 residues pruned to eliminate duplicates Z: 10 8.052 1.807 0.637 0.624 0.889 0.778 CB 0.908 10 residues pruned to eliminate duplicates Z: 11 15.017 1.882 0.475 0.763 1.000 0.700 CB 1.354 11 residues pruned to eliminate duplicates Z: 6 2.108 1.271 0.007 0.387 0.800 0.600 CA 1.038 Z: 15 23.161 2.142 0.545 0.871 1.000 0.857 CA 1.364 15 residues pruned to eliminate duplicates Z: 9 2.853 1.360 0.316 0.186 0.750 0.375 CA 1.095 Z: 9 4.125 1.830 0.004 0.471 0.750 0.750 CB 1.091 9 residues pruned to eliminate duplicates Z: 11 18.082 1.979 0.683 0.883 1.000 0.900 CB 1.241 11 residues pruned to eliminate duplicates Z: 7 11.872 1.966 0.700 0.766 0.833 0.500 CA 1.375 7 residues pruned to eliminate duplicates 6 1.788 1.473 0.144 0.409 0.800 0.400 CB 0.652 ? Z: 7 6.333 1.656 0.217 0.776 1.000 0.500 CB 1.005 7 residues pruned to eliminate duplicates 6 1.771 1.444 0.221 0.155 0.800 0.400 CB 0.858 ? Z: 11 17.424 1.892 0.641 0.887 0.900 0.900 N 1.421 11 residues pruned to eliminate duplicates Z: 10 5.253 1.732 0.208 0.443 0.778 0.556 N 1.142 8 residues pruned to eliminate duplicates Z: 6 5.181 1.499 0.724 0.664 1.000 0.600 CB 0.770 Z: 7 3.057 1.435 0.133 0.371 0.833 0.833 CB 1.058 Z: 6 4.521 1.402 0.667 0.480 0.800 0.800 CA 1.103 Z: 9 21.663 1.986 1.101 0.776 1.000 0.750 CA 1.439 9 residues pruned to eliminate duplicates Z: 36 33.699 2.173 0.629 0.658 0.943 0.714 CB 1.474 36 residues pruned to eliminate duplicates Z: 10 2.679 1.599 0.447 0.074 0.667 0.222 CB 1.009 10 residues pruned to eliminate duplicates Z: 23 14.659 1.936 0.417 0.505 0.955 0.591 CB 1.188 21 residues pruned to eliminate duplicates Z: 8 9.113 1.975 0.248 0.586 1.000 0.714 CA 1.286 8 residues pruned to eliminate duplicates Z: 15 6.275 1.733 0.534 0.404 0.714 0.357 CB 0.978 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.818 1.504 0.439 0.265 0.600 0.400 CA 1.268 5 residues pruned to eliminate duplicates Z: 7 4.965 1.483 0.546 0.381 0.833 0.333 CA 1.204 6 residues pruned to eliminate duplicates Z: 12 7.388 1.753 0.429 0.365 0.818 0.636 CB 1.257 Z: 6 2.907 1.554 0.355 0.307 1.000 0.600 CB 0.765 Z: 9 9.918 2.006 0.249 0.680 0.875 0.625 N 1.356 9 residues pruned to eliminate duplicates Z: 10 9.429 1.907 0.527 0.471 0.889 0.444 CA 1.250 10 residues pruned to eliminate duplicates Z: 8 13.371 2.118 0.548 0.642 0.857 0.714 CA 1.575 8 residues pruned to eliminate duplicates Z: 11 10.289 1.734 0.448 0.573 1.000 0.500 CA 1.208 11 residues pruned to eliminate duplicates Z: 7 10.870 2.211 0.274 0.774 0.833 0.833 N 1.484 7 residues pruned to eliminate duplicates Z: 10 11.717 1.901 0.143 0.729 1.000 0.667 CB 1.463 10 residues pruned to eliminate duplicates Z: 9 16.774 1.989 0.565 0.713 1.000 1.000 N 1.570 9 residues pruned to eliminate duplicates Z: 9 17.749 2.130 0.476 0.779 1.000 0.625 CA 1.560 9 residues pruned to eliminate duplicates Z: 11 11.746 1.935 0.704 0.742 0.900 0.500 CB 1.008 11 residues pruned to eliminate duplicates Z: 15 9.563 1.782 0.705 0.568 0.786 0.571 CB 1.003 15 residues pruned to eliminate duplicates Z: 15 12.767 1.843 0.781 0.619 0.857 0.500 CB 1.084 15 residues pruned to eliminate duplicates Z: 9 12.369 2.056 0.561 0.725 0.750 0.625 CA 1.483 9 residues pruned to eliminate duplicates Z: 13 13.492 1.886 0.810 0.699 0.917 0.583 CB 1.038 13 residues pruned to eliminate duplicates Z: 9 9.847 1.963 0.379 0.603 0.875 0.750 CB 1.333 8 residues pruned to eliminate duplicates Z: 9 5.398 1.231 0.640 0.573 1.000 0.500 CA 0.881 Z: 10 5.993 1.557 0.180 0.498 0.889 0.556 CB 1.225 15 residues pruned to eliminate duplicates Z: 6 6.038 1.755 0.169 0.591 1.000 0.600 CA 1.207 6 residues pruned to eliminate duplicates Z: 14 11.379 1.902 0.388 0.591 0.923 0.615 CB 1.187 20 residues pruned to eliminate duplicates Z: 6 10.073 1.821 0.725 0.664 1.000 0.400 CB 1.232 7 residues pruned to eliminate duplicates Z: 8 9.562 1.774 0.732 0.631 0.857 0.571 CB 1.213 7 residues pruned to eliminate duplicates Z: 6 8.393 1.828 0.636 0.627 0.800 0.400 CB 1.392 6 residues pruned to eliminate duplicates Z: 11 7.787 1.737 0.661 0.459 0.800 0.300 CB 1.112 8 residues pruned to eliminate duplicates Z: 8 5.655 1.867 0.507 0.515 0.714 0.429 CB 1.048 8 residues pruned to eliminate duplicates Z: 14 7.223 1.659 0.418 0.469 0.692 0.462 CA 1.269 11 residues pruned to eliminate duplicates Z: 10 8.244 1.518 0.597 0.717 0.889 0.556 CA 1.047 10 residues pruned to eliminate duplicates Z: 7 9.035 1.824 0.383 0.723 1.000 0.500 CB 1.196 7 residues pruned to eliminate duplicates Z: 10 9.724 1.728 0.569 0.664 0.889 0.667 CB 1.156 10 residues pruned to eliminate duplicates Z: 9 3.026 1.496 0.544 0.209 0.875 0.500 CB 0.746 9 residues pruned to eliminate duplicates Z: 11 8.856 1.617 0.658 0.644 0.900 0.400 CB 1.015 11 residues pruned to eliminate duplicates Z: 12 6.854 1.803 0.118 0.369 1.000 0.545 CA 1.180 12 residues pruned to eliminate duplicates Z: 14 23.217 2.141 0.537 0.750 1.000 0.538 CA 1.566 14 residues pruned to eliminate duplicates Z: 16 21.991 2.082 0.640 0.759 0.933 0.733 CA 1.415 16 residues pruned to eliminate duplicates Z: 13 22.122 2.017 0.654 0.856 1.000 0.750 CA 1.413 13 residues pruned to eliminate duplicates Z: 18 20.022 2.014 0.526 0.699 0.882 0.647 CB 1.494 16 residues pruned to eliminate duplicates Z: 12 22.560 2.186 0.592 0.864 1.000 0.818 CA 1.433 12 residues pruned to eliminate duplicates Z: 16 18.341 2.074 0.647 0.668 0.933 0.467 CA 1.272 16 residues pruned to eliminate duplicates Z: 12 12.922 1.942 0.889 0.593 0.727 0.636 CA 1.336 12 residues pruned to eliminate duplicates Z: 10 22.961 2.219 0.979 0.675 0.889 0.667 CB 1.668 10 residues pruned to eliminate duplicates Z: 12 22.014 2.163 0.784 0.854 0.818 0.545 CA 1.553 12 residues pruned to eliminate duplicates Z: 9 19.257 2.208 0.837 0.769 0.875 0.500 CB 1.512 9 residues pruned to eliminate duplicates Z: 10 16.577 2.192 0.798 0.687 0.778 0.556 CB 1.518 10 residues pruned to eliminate duplicates Z: 10 17.357 2.034 1.040 0.877 1.000 0.444 CB 1.013 11 residues pruned to eliminate duplicates Z: 19 35.576 2.234 0.937 0.789 0.944 0.667 CB 1.591 19 residues pruned to eliminate duplicates Z: 25 34.190 2.236 0.807 0.693 0.958 0.708 CB 1.510 25 residues pruned to eliminate duplicates Z: 41 40.844 2.197 0.716 0.654 0.925 0.675 CB 1.605 41 residues pruned to eliminate duplicates Z: 16 31.513 2.275 0.598 0.932 1.000 0.867 CA 1.562 16 residues pruned to eliminate duplicates Z: 28 28.046 2.144 0.747 0.607 0.963 0.556 CB 1.351 28 residues pruned to eliminate duplicates Z: 27 35.685 2.245 0.843 0.711 0.923 0.808 CB 1.513 27 residues pruned to eliminate duplicates Z: 18 34.488 2.220 1.063 0.890 0.941 0.588 CB 1.397 18 residues pruned to eliminate duplicates Z: 32 32.566 2.129 0.786 0.707 0.968 0.516 CB 1.316 32 residues pruned to eliminate duplicates Z: 37 42.219 2.140 0.850 0.690 0.917 0.583 CA 1.629 37 residues pruned to eliminate duplicates Z: 44 33.363 2.174 0.763 0.578 0.860 0.581 CB 1.431 44 residues pruned to eliminate duplicates Z: 18 31.567 2.230 0.860 0.876 0.941 0.706 CB 1.425 18 residues pruned to eliminate duplicates Z: 44 42.544 2.176 0.773 0.674 0.953 0.767 CB 1.503 44 residues pruned to eliminate duplicates Z: 14 38.800 2.346 1.215 0.907 0.923 0.692 CA 1.595 14 residues pruned to eliminate duplicates Z: 27 36.145 2.229 0.948 0.714 0.962 0.615 CB 1.399 27 residues pruned to eliminate duplicates Z: 48 51.361 2.203 0.858 0.696 0.979 0.617 CB 1.564 47 residues pruned to eliminate duplicates Z: 17 40.499 2.311 1.052 0.892 1.000 0.812 CB 1.534 17 residues pruned to eliminate duplicates Z: 49 51.160 2.207 0.801 0.680 1.000 0.750 CB 1.575 51 residues pruned to eliminate duplicates Z: 20 33.362 2.168 1.196 0.771 0.895 0.526 CB 1.413 20 residues pruned to eliminate duplicates Z: 48 48.965 2.230 0.807 0.673 0.957 0.702 CB 1.578 47 residues pruned to eliminate duplicates Z: 6 3.629 1.517 0.466 0.286 0.800 0.400 CA 1.160 6 residues pruned to eliminate duplicates Z: 48 45.120 2.218 0.722 0.670 0.936 0.638 CB 1.573 48 residues pruned to eliminate duplicates Z: 17 15.890 2.019 0.480 0.552 0.875 0.688 CB 1.444 17 residues pruned to eliminate duplicates Z: 19 26.307 2.243 0.570 0.720 0.833 0.833 CB 1.732 19 residues pruned to eliminate duplicates Z: 22 29.777 2.221 0.612 0.661 0.952 0.810 CB 1.641 22 residues pruned to eliminate duplicates Z: 21 29.049 2.223 0.548 0.684 0.900 0.750 CB 1.771 21 residues pruned to eliminate duplicates Z: 56 44.448 2.188 0.626 0.621 0.945 0.600 CB 1.590 56 residues pruned to eliminate duplicates Z: 29 24.820 1.987 0.551 0.560 0.893 0.679 CA 1.608 29 residues pruned to eliminate duplicates Z: 24 29.421 2.077 0.631 0.645 0.913 0.739 N 1.732 24 residues pruned to eliminate duplicates Z: 40 28.535 2.024 0.453 0.613 0.897 0.615 CB 1.556 36 residues pruned to eliminate duplicates Z: 11 25.764 2.134 1.030 0.894 0.800 0.700 CA 1.687 11 residues pruned to eliminate duplicates Z: 22 32.556 2.232 0.510 0.686 1.000 0.810 CA 1.777 22 residues pruned to eliminate duplicates Z: 31 29.374 2.171 0.426 0.641 0.933 0.700 CB 1.627 31 residues pruned to eliminate duplicates Z: 63 46.427 2.181 0.553 0.656 0.952 0.597 CB 1.582 63 residues pruned to eliminate duplicates Z: 12 16.102 2.117 0.293 0.763 0.909 0.727 CA 1.545 12 residues pruned to eliminate duplicates Z: 12 11.522 2.101 0.048 0.763 0.909 0.727 CA 1.375 12 residues pruned to eliminate duplicates Z: 19 11.224 1.869 0.113 0.571 0.833 0.389 CB 1.425 19 residues pruned to eliminate duplicates Z: 14 9.225 1.886 0.234 0.646 0.769 0.692 CA 1.247 14 residues pruned to eliminate duplicates Z: 13 13.243 2.027 0.250 0.678 0.833 0.667 CB 1.537 13 residues pruned to eliminate duplicates Z: 17 13.383 1.896 0.309 0.571 0.812 0.625 CB 1.549 17 residues pruned to eliminate duplicates Z: 13 20.486 2.052 0.660 0.687 0.917 0.667 N 1.597 13 residues pruned to eliminate duplicates Z: 11 21.444 2.176 0.587 0.817 0.900 0.600 CA 1.657 11 residues pruned to eliminate duplicates Z: 35 31.313 2.155 0.460 0.633 0.912 0.676 CB 1.652 35 residues pruned to eliminate duplicates Z: 14 13.488 1.972 0.300 0.676 0.846 0.769 CA 1.467 14 residues pruned to eliminate duplicates Z: 13 5.465 1.749 0.471 0.354 0.667 0.250 CB 1.076 12 residues pruned to eliminate duplicates Z: 8 8.853 1.800 0.724 0.750 0.857 0.429 CB 1.006 8 residues pruned to eliminate duplicates Z: 7 4.290 1.821 0.571 0.568 0.500 0.333 CB 1.147 7 residues pruned to eliminate duplicates Z: 13 15.625 1.900 0.428 0.758 0.833 0.500 CA 1.586 13 residues pruned to eliminate duplicates Z: 13 22.236 1.882 0.995 0.676 1.000 0.417 CB 1.454 13 residues pruned to eliminate duplicates Z: 14 16.805 1.891 0.591 0.731 0.923 0.385 CB 1.364 14 residues pruned to eliminate duplicates Z: 20 15.332 1.714 0.773 0.477 0.842 0.474 CB 1.407 20 residues pruned to eliminate duplicates Z: 15 20.761 1.918 0.686 0.710 1.000 0.643 CB 1.418 15 residues pruned to eliminate duplicates Z: 13 22.671 1.945 0.789 0.811 0.917 0.583 CA 1.565 13 residues pruned to eliminate duplicates Z: 18 18.524 1.776 0.904 0.595 0.941 0.588 CB 1.290 14 residues pruned to eliminate duplicates Z: 13 22.412 1.979 0.737 0.800 0.917 0.667 CA 1.579 13 residues pruned to eliminate duplicates Z: 14 18.891 1.854 0.869 0.756 0.846 0.692 CB 1.423 14 residues pruned to eliminate duplicates Z: 25 18.412 2.015 0.373 0.561 0.917 0.625 CA 1.396 32 residues pruned to eliminate duplicates Z: 26 19.497 1.979 0.494 0.540 0.960 0.600 CB 1.321 22 residues pruned to eliminate duplicates Z: 7 5.164 1.847 0.327 0.678 1.000 0.333 CB 0.730 7 residues pruned to eliminate duplicates Z: 28 26.643 2.016 0.738 0.580 0.963 0.481 CB 1.406 29 residues pruned to eliminate duplicates Z: 9 5.820 1.736 0.310 0.538 0.875 0.375 CB 0.996 8 residues pruned to eliminate duplicates Z: 10 12.413 1.856 0.740 0.488 1.000 0.556 CA 1.297 10 residues pruned to eliminate duplicates Z: 6 2.163 1.164 0.916 0.437 0.800 0.600 CA 0.578 6 residues pruned to eliminate duplicates Z: 37 24.919 1.930 0.663 0.476 0.917 0.528 CB 1.446 37 residues pruned to eliminate duplicates Z: 19 14.375 1.799 0.594 0.500 0.944 0.611 CA 1.251 19 residues pruned to eliminate duplicates Z: 18 15.210 1.902 0.578 0.482 0.882 0.765 CA 1.418 18 residues pruned to eliminate duplicates Z: 14 15.130 1.887 0.705 0.539 0.846 0.538 CA 1.483 14 residues pruned to eliminate duplicates Z: 12 9.221 1.782 0.561 0.411 0.818 0.455 CA 1.342 12 residues pruned to eliminate duplicates Z: 27 20.990 1.951 0.604 0.493 0.846 0.577 CA 1.565 27 residues pruned to eliminate duplicates Z: 20 25.698 2.043 0.649 0.606 1.000 0.737 CA 1.583 20 residues pruned to eliminate duplicates Z: 18 22.270 2.068 0.499 0.585 1.000 0.765 CB 1.607 18 residues pruned to eliminate duplicates Z: 18 16.330 1.931 0.518 0.530 0.882 0.647 CB 1.487 18 residues pruned to eliminate duplicates Z: 14 18.517 2.041 0.459 0.599 1.000 0.846 CB 1.571 14 residues pruned to eliminate duplicates Z: 14 19.242 2.105 0.418 0.619 1.000 0.846 CA 1.597 14 residues pruned to eliminate duplicates Z: 12 15.628 2.160 0.417 0.645 0.909 0.818 CB 1.479 12 residues pruned to eliminate duplicates Z: 24 28.182 2.078 0.640 0.607 1.000 0.609 CB 1.557 29 residues pruned to eliminate duplicates Z: 6 2.368 1.454 0.400 0.232 1.000 0.200 CA 0.710 6 residues pruned to eliminate duplicates Z: 14 14.855 2.082 0.467 0.486 1.000 0.615 CB 1.368 14 residues pruned to eliminate duplicates Z: 31 23.841 1.999 0.604 0.495 0.900 0.667 CB 1.516 31 residues pruned to eliminate duplicates Z: 36 17.919 1.958 0.345 0.478 0.886 0.514 CB 1.328 36 residues pruned to eliminate duplicates Z: 7 5.752 1.743 0.520 0.333 0.833 0.333 CA 1.278 7 residues pruned to eliminate duplicates Z: 6 3.838 1.623 0.600 0.180 0.800 0.600 CA 1.215 6 residues pruned to eliminate duplicates Z: 25 17.232 2.001 0.393 0.449 0.833 0.500 CB 1.596 25 residues pruned to eliminate duplicates Z: 11 5.339 1.834 0.486 0.217 0.600 0.300 CB 1.440 11 residues pruned to eliminate duplicates Z: 9 8.788 1.936 0.251 0.416 0.875 0.625 CB 1.601 9 residues pruned to eliminate duplicates Z: 13 9.040 1.724 0.402 0.464 0.833 0.250 CA 1.345 13 residues pruned to eliminate duplicates Z: 16 16.219 2.011 0.545 0.505 0.867 0.667 CB 1.547 16 residues pruned to eliminate duplicates Z: 32 20.472 1.976 0.477 0.484 0.871 0.613 CB 1.471 33 residues pruned to eliminate duplicates Z: 9 10.669 1.994 0.447 0.571 0.750 0.375 CB 1.627 9 residues pruned to eliminate duplicates Z: 23 16.800 1.983 0.354 0.574 0.864 0.591 CB 1.439 23 residues pruned to eliminate duplicates Z: 11 10.202 1.977 0.116 0.574 0.900 0.600 CB 1.512 11 residues pruned to eliminate duplicates Z: 22 16.556 2.053 0.262 0.553 0.905 0.619 CB 1.463 22 residues pruned to eliminate duplicates Z: 23 18.721 1.996 0.415 0.552 0.909 0.636 CB 1.477 23 residues pruned to eliminate duplicates Z: 23 18.612 2.054 0.353 0.566 0.909 0.682 CB 1.473 23 residues pruned to eliminate duplicates Z: 22 18.942 2.043 0.342 0.544 0.952 0.667 CB 1.516 22 residues pruned to eliminate duplicates Z: 12 13.706 1.905 0.396 0.656 1.000 0.818 CB 1.345 12 residues pruned to eliminate duplicates Z: 22 20.186 2.047 0.349 0.618 0.952 0.714 CB 1.498 22 residues pruned to eliminate duplicates Z: 23 19.551 2.060 0.303 0.565 0.955 0.682 CB 1.527 23 residues pruned to eliminate duplicates Z: 23 19.003 1.966 0.460 0.508 0.955 0.636 CB 1.466 23 residues pruned to eliminate duplicates Z: 24 18.869 2.011 0.349 0.568 0.913 0.522 CB 1.488 24 residues pruned to eliminate duplicates Z: 14 12.892 1.982 0.341 0.530 1.000 0.846 CB 1.306 14 residues pruned to eliminate duplicates Z: 17 14.276 1.834 0.498 0.447 1.000 0.500 CB 1.371 17 residues pruned to eliminate duplicates Z: 24 14.644 1.903 0.501 0.483 0.913 0.522 CB 1.191 24 residues pruned to eliminate duplicates Z: 15 9.805 1.964 0.310 0.448 0.929 0.571 CB 1.157 15 residues pruned to eliminate duplicates Z: 15 11.870 1.988 0.376 0.517 0.857 0.786 CB 1.331 14 residues pruned to eliminate duplicates Z: 9 17.563 1.969 0.913 0.784 0.875 0.500 CA 1.467 9 residues pruned to eliminate duplicates Z: 24 16.844 1.990 0.338 0.582 0.826 0.609 CB 1.476 24 residues pruned to eliminate duplicates Z: 21 32.462 2.176 0.824 0.795 1.000 0.750 CA 1.413 18 residues pruned to eliminate duplicates Z: 6 2.877 1.591 0.554 0.252 1.000 0.600 CA 0.692 6 residues pruned to eliminate duplicates Z: 19 34.831 2.231 0.886 0.772 1.000 0.667 CA 1.534 19 residues pruned to eliminate duplicates Z: 20 31.084 2.227 0.807 0.705 0.947 0.789 CA 1.553 21 residues pruned to eliminate duplicates Z: 15 31.199 2.210 0.832 0.891 1.000 0.643 CA 1.480 15 residues pruned to eliminate duplicates Z: 21 32.517 2.166 0.777 0.774 1.000 0.700 CA 1.483 21 residues pruned to eliminate duplicates Z: 21 35.958 2.186 0.846 0.796 1.000 0.650 CA 1.537 20 residues pruned to eliminate duplicates Z: 16 33.490 2.171 1.031 0.891 0.933 0.467 CA 1.510 16 residues pruned to eliminate duplicates Z: 16 25.180 2.098 0.818 0.846 0.867 0.467 CA 1.461 16 residues pruned to eliminate duplicates Z: 20 31.330 2.213 0.781 0.785 1.000 0.526 CA 1.419 20 residues pruned to eliminate duplicates Z: 19 29.210 2.224 0.723 0.753 0.944 0.667 CA 1.518 19 residues pruned to eliminate duplicates Z: 21 32.895 2.190 0.709 0.811 1.000 0.650 CA 1.499 21 residues pruned to eliminate duplicates Z: 21 34.899 2.148 0.862 0.811 1.000 0.600 CB 1.488 21 residues pruned to eliminate duplicates Z: 15 29.438 2.169 0.997 0.875 0.929 0.571 CA 1.423 15 residues pruned to eliminate duplicates Z: 20 36.746 2.199 0.948 0.784 1.000 0.421 CA 1.533 20 residues pruned to eliminate duplicates Z: 20 36.967 2.179 1.038 0.776 1.000 0.632 CA 1.496 20 residues pruned to eliminate duplicates Z: 15 22.780 2.021 0.660 0.843 1.000 0.714 CB 1.351 15 residues pruned to eliminate duplicates Z: 19 26.611 2.033 0.711 0.760 1.000 0.500 CB 1.431 19 residues pruned to eliminate duplicates Z: 13 24.574 2.072 0.730 0.872 1.000 0.667 CB 1.443 13 residues pruned to eliminate duplicates Z: 18 28.370 2.075 0.775 0.713 1.000 0.588 CB 1.540 19 residues pruned to eliminate duplicates Z: 15 21.137 2.010 0.716 0.866 1.000 0.786 CB 1.199 15 residues pruned to eliminate duplicates Z: 16 17.976 2.085 0.404 0.657 0.867 0.533 CB 1.581 16 residues pruned to eliminate duplicates Z: 18 18.684 2.038 0.593 0.709 0.882 0.529 CB 1.309 17 residues pruned to eliminate duplicates Z: 14 19.200 1.993 0.766 0.776 1.000 0.308 CB 1.186 14 residues pruned to eliminate duplicates Z: 12 17.401 2.050 0.657 0.696 0.818 0.364 CB 1.577 12 residues pruned to eliminate duplicates Z: 19 28.687 2.085 0.739 0.732 1.000 0.611 CB 1.513 19 residues pruned to eliminate duplicates Z: 14 24.010 2.019 0.715 0.855 1.000 0.615 CB 1.419 14 residues pruned to eliminate duplicates Z: 19 25.131 2.045 0.840 0.711 0.944 0.611 CB 1.376 19 residues pruned to eliminate duplicates Z: 16 21.273 2.042 0.773 0.616 0.867 0.600 CA 1.569 16 residues pruned to eliminate duplicates Z: 16 18.654 2.073 0.607 0.586 0.867 0.667 CA 1.536 16 residues pruned to eliminate duplicates Z: 16 12.399 1.721 0.537 0.545 0.867 0.467 CB 1.335 16 residues pruned to eliminate duplicates Z: 16 20.271 1.998 0.691 0.588 0.933 0.333 CB 1.526 16 residues pruned to eliminate duplicates Z: 18 24.729 2.051 0.729 0.673 0.941 0.588 CB 1.531 18 residues pruned to eliminate duplicates Z: 13 6.501 1.673 0.560 0.296 0.750 0.417 CA 1.203 7 residues pruned to eliminate duplicates 6 1.737 1.124 0.241 0.318 0.800 0.800 C 0.851 ? Z: 6 2.157 1.413 0.256 0.344 1.000 0.800 CA 0.644 6 residues pruned to eliminate duplicates Z: 8 6.972 1.902 0.504 0.526 0.714 0.714 CA 1.258 8 residues pruned to eliminate duplicates Z: 8 7.814 1.877 0.563 0.543 0.714 0.714 CA 1.351 8 residues pruned to eliminate duplicates Z: 8 6.623 1.901 0.377 0.514 0.714 0.714 CB 1.319 8 residues pruned to eliminate duplicates Z: 13 5.994 1.670 0.431 0.289 0.750 0.667 CA 1.223 13 residues pruned to eliminate duplicates 276 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 8 D: 9 E: 8 F: 17 G: 16 H: 62 I: 18 J: 52 K: 21 L: 19 M: 7 N: 18 O: 6 CC for partial structure against native data = 25.10 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.490, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.554, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.615, Connect. = 0.734 for dens.mod. cycle 3 = 0.300, Contrast = 0.606, Connect. = 0.736 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.599, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.597, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.595, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.593, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.591, Connect. = 0.747 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2470 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 496 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 35.188 2.357 0.677 0.905 1.000 0.733 CB 1.635 B: 17 39.269 2.307 0.883 0.905 1.000 0.938 CB 1.608 16 residues pruned to eliminate duplicates C: 6 5.382 1.997 0.709 0.487 0.600 0.600 CB 1.191 D: 17 27.114 2.219 0.819 0.876 0.938 0.875 CB 1.302 17 residues pruned to eliminate duplicates E: 36 25.170 1.973 0.586 0.485 0.886 0.600 CB 1.558 F: 15 20.048 2.177 0.418 0.866 0.929 0.857 CA 1.369 G: 9 12.071 1.921 0.145 0.799 1.000 0.750 N 1.494 H: 8 15.764 2.251 0.426 0.660 1.000 0.714 CB 1.601 I: 21 16.420 1.896 0.401 0.528 0.900 0.600 CA 1.495 10 residues pruned to eliminate duplicates J: 10 11.752 2.054 0.554 0.798 0.778 0.444 CB 1.216 K: 12 16.631 1.994 0.296 0.872 1.000 0.727 CA 1.414 L: 48 25.225 2.002 0.401 0.525 0.936 0.638 CB 1.367 34 residues pruned to eliminate duplicates M: 13 19.301 1.938 0.553 0.835 1.000 0.750 CA 1.386 N: 9 15.414 2.277 -0.060 0.903 1.000 1.000 CA 1.815 9 residues pruned to eliminate duplicates O: 11 25.683 2.158 0.529 0.900 1.000 0.700 CA 1.758 11 residues pruned to eliminate duplicates P: 13 23.787 2.139 0.902 0.823 0.833 0.583 CA 1.531 Q: 11 20.057 2.146 0.537 0.775 1.000 0.600 CA 1.508 R: 6 7.082 1.854 0.065 0.830 1.000 0.800 CB 1.206 S: 7 15.156 2.148 0.364 0.881 1.000 0.833 CB 1.529 7 residues pruned to eliminate duplicates T: 15 27.712 2.180 0.732 0.859 1.000 0.857 CA 1.444 15 residues pruned to eliminate duplicates U: 12 22.140 2.025 0.684 0.809 1.000 0.727 CA 1.495 13 residues pruned to eliminate duplicates V: 10 18.138 2.266 0.050 0.908 1.000 1.000 CB 1.804 10 residues pruned to eliminate duplicates W: 11 15.923 2.040 0.119 0.905 1.000 0.800 N 1.570 12 residues pruned to eliminate duplicates X: 12 23.546 2.048 0.568 0.875 1.000 0.727 CB 1.607 12 residues pruned to eliminate duplicates Y: 10 14.058 2.184 -0.104 0.897 1.000 0.889 CA 1.715 10 residues pruned to eliminate duplicates Z: 16 32.352 2.156 0.913 0.878 1.000 0.867 CA 1.470 15 residues pruned to eliminate duplicates Z: 16 29.256 2.136 0.878 0.894 0.933 0.800 CA 1.447 16 residues pruned to eliminate duplicates Z: 52 46.687 2.195 0.783 0.604 0.922 0.588 CB 1.642 29 residues pruned to eliminate duplicates Z: 11 25.393 2.145 0.567 0.899 1.000 1.000 CA 1.708 11 residues pruned to eliminate duplicates Z: 7 7.641 1.792 0.473 0.654 0.833 0.833 CB 1.229 6 residues pruned to eliminate duplicates Z: 10 23.644 2.223 0.374 0.910 1.000 0.889 N 1.829 11 residues pruned to eliminate duplicates Z: 13 19.001 2.115 0.364 0.881 1.000 0.833 CA 1.377 13 residues pruned to eliminate duplicates Z: 15 26.701 2.177 0.928 0.862 0.857 0.714 CA 1.457 15 residues pruned to eliminate duplicates Z: 39 29.258 2.032 0.453 0.654 0.895 0.684 CA 1.557 39 residues pruned to eliminate duplicates Z: 15 29.479 2.163 0.827 0.877 1.000 0.500 CA 1.448 15 residues pruned to eliminate duplicates Z: 10 20.194 2.206 0.235 0.888 1.000 1.000 CA 1.780 10 residues pruned to eliminate duplicates Z: 9 9.565 1.918 0.443 0.656 0.750 0.500 CA 1.409 9 residues pruned to eliminate duplicates Z: 9 16.024 2.115 0.646 0.890 0.875 0.500 CB 1.338 9 residues pruned to eliminate duplicates Z: 48 51.522 2.216 0.796 0.683 0.936 0.745 CB 1.706 48 residues pruned to eliminate duplicates Z: 17 30.456 2.163 0.832 0.855 1.000 0.688 CB 1.418 17 residues pruned to eliminate duplicates Z: 13 25.417 2.067 0.907 0.860 1.000 0.583 CA 1.369 14 residues pruned to eliminate duplicates Z: 9 5.400 1.962 0.031 0.375 0.750 0.375 N 1.437 9 residues pruned to eliminate duplicates Z: 12 22.001 2.192 0.498 0.835 1.000 0.909 CA 1.513 12 residues pruned to eliminate duplicates Z: 14 21.648 1.953 0.912 0.758 1.000 0.538 CA 1.279 14 residues pruned to eliminate duplicates Z: 9 13.984 2.050 0.097 0.886 1.000 1.000 CB 1.585 9 residues pruned to eliminate duplicates Z: 13 26.109 2.041 0.788 0.813 1.000 0.750 CA 1.574 13 residues pruned to eliminate duplicates Z: 14 29.376 2.146 0.706 0.835 1.000 0.538 CA 1.667 11 residues pruned to eliminate duplicates Z: 11 4.941 1.856 0.253 0.325 0.700 0.600 CB 1.163 Z: 10 18.601 2.015 0.393 0.900 1.000 0.889 N 1.578 10 residues pruned to eliminate duplicates Z: 16 29.501 2.156 0.857 0.859 0.933 0.667 CA 1.500 16 residues pruned to eliminate duplicates Z: 9 10.940 1.867 0.165 0.801 1.000 0.625 CB 1.367 9 residues pruned to eliminate duplicates Z: 56 37.907 2.096 0.671 0.584 0.909 0.636 CB 1.482 56 residues pruned to eliminate duplicates Z: 12 16.495 1.989 0.583 0.837 1.000 0.818 CA 1.182 12 residues pruned to eliminate duplicates Z: 10 15.224 1.970 0.681 0.850 0.778 0.667 N 1.460 10 residues pruned to eliminate duplicates Z: 10 17.080 1.846 0.900 0.874 0.889 0.667 N 1.329 11 residues pruned to eliminate duplicates Z: 18 31.723 2.189 0.708 0.871 1.000 0.882 CA 1.501 18 residues pruned to eliminate duplicates Z: 45 38.014 2.103 0.666 0.606 0.932 0.523 CB 1.588 45 residues pruned to eliminate duplicates Z: 14 32.584 2.234 0.926 0.915 1.000 1.000 CA 1.483 15 residues pruned to eliminate duplicates Z: 10 6.739 1.818 0.438 0.492 0.889 0.667 CB 0.975 Z: 8 10.630 2.002 0.158 0.807 0.857 0.714 N 1.547 8 residues pruned to eliminate duplicates Z: 16 31.623 2.306 1.019 0.858 0.867 0.667 CB 1.490 16 residues pruned to eliminate duplicates Z: 22 25.270 2.116 0.517 0.626 0.857 0.667 N 1.779 22 residues pruned to eliminate duplicates Z: 10 15.549 2.152 0.037 0.871 1.000 0.778 CA 1.693 10 residues pruned to eliminate duplicates Z: 9 8.124 1.793 0.417 0.510 1.000 0.625 CB 1.119 10 residues pruned to eliminate duplicates Z: 13 20.094 2.118 0.659 0.825 0.917 0.917 CA 1.360 13 residues pruned to eliminate duplicates Z: 9 7.626 1.949 0.072 0.408 0.875 0.625 C 1.625 9 residues pruned to eliminate duplicates Z: 10 17.639 2.131 0.667 0.752 1.000 0.778 CA 1.322 10 residues pruned to eliminate duplicates Z: 18 34.061 2.253 0.907 0.884 0.882 0.706 CB 1.575 18 residues pruned to eliminate duplicates Z: 8 5.530 1.741 0.991 0.352 0.714 0.714 CB 0.991 Z: 7 9.491 1.806 0.444 0.778 1.000 1.000 CB 1.162 7 residues pruned to eliminate duplicates Z: 15 28.410 2.012 0.883 0.852 1.000 0.929 CA 1.482 15 residues pruned to eliminate duplicates Z: 8 8.842 1.876 0.288 0.670 0.857 0.571 N 1.379 8 residues pruned to eliminate duplicates Z: 17 34.993 2.268 0.865 0.901 1.000 0.688 CB 1.475 17 residues pruned to eliminate duplicates Z: 9 11.243 1.837 0.179 0.790 1.000 0.875 CA 1.423 9 residues pruned to eliminate duplicates Z: 14 31.663 2.259 0.932 0.875 0.923 0.462 CB 1.584 14 residues pruned to eliminate duplicates Z: 17 30.146 2.249 0.902 0.873 0.938 0.812 CB 1.369 17 residues pruned to eliminate duplicates Z: 13 12.378 1.831 0.732 0.443 0.833 0.500 N 1.434 13 residues pruned to eliminate duplicates Z: 18 14.194 2.008 0.085 0.647 0.941 0.647 CB 1.464 18 residues pruned to eliminate duplicates Z: 16 30.525 2.172 0.861 0.887 0.933 0.733 CA 1.506 16 residues pruned to eliminate duplicates Z: 13 18.840 2.162 0.575 0.837 0.833 0.667 CA 1.434 13 residues pruned to eliminate duplicates Z: 15 21.387 1.996 0.532 0.784 0.929 0.571 CA 1.568 14 residues pruned to eliminate duplicates Z: 12 23.943 2.232 0.648 0.868 0.909 0.818 CA 1.579 12 residues pruned to eliminate duplicates Z: 12 15.685 1.962 0.270 0.891 1.000 0.909 CA 1.365 12 residues pruned to eliminate duplicates Z: 30 31.203 2.116 0.761 0.647 0.966 0.621 CB 1.404 28 residues pruned to eliminate duplicates Z: 13 19.071 2.143 0.445 0.822 0.917 0.833 CA 1.467 13 residues pruned to eliminate duplicates Z: 10 19.701 2.059 0.301 0.903 1.000 1.000 CA 1.748 10 residues pruned to eliminate duplicates Z: 10 11.898 1.803 0.652 0.539 1.000 0.556 CB 1.282 10 residues pruned to eliminate duplicates Z: 14 14.699 1.698 0.512 0.764 1.000 0.692 CA 1.256 14 residues pruned to eliminate duplicates Z: 11 17.190 2.014 0.236 0.903 1.000 0.800 CB 1.557 10 residues pruned to eliminate duplicates Z: 18 36.954 2.220 1.157 0.904 1.000 0.647 CB 1.332 18 residues pruned to eliminate duplicates Z: 14 7.599 1.880 0.200 0.370 0.769 0.462 CB 1.395 14 residues pruned to eliminate duplicates Z: 15 21.886 2.122 0.584 0.852 0.929 0.786 CA 1.386 15 residues pruned to eliminate duplicates Z: 7 11.874 2.077 0.314 0.778 1.000 0.667 N 1.390 7 residues pruned to eliminate duplicates Z: 8 4.595 1.763 0.583 0.364 0.714 0.429 N 1.009 Z: 18 30.128 2.186 0.962 0.851 0.941 0.588 CB 1.340 18 residues pruned to eliminate duplicates Z: 36 21.191 1.966 0.497 0.472 0.857 0.486 CB 1.461 36 residues pruned to eliminate duplicates Z: 15 26.380 2.039 0.838 0.829 1.000 0.714 CB 1.416 15 residues pruned to eliminate duplicates Z: 6 8.106 1.942 0.722 0.655 0.800 0.800 CB 1.174 Z: 6 11.447 1.697 0.822 0.838 1.000 0.800 CA 1.237 6 residues pruned to eliminate duplicates Z: 10 17.032 2.184 0.074 0.879 1.000 0.778 CB 1.756 10 residues pruned to eliminate duplicates Z: 7 3.169 1.393 0.775 0.262 1.000 0.333 CB 0.687 Z: 21 24.310 2.075 0.686 0.588 0.900 0.700 CA 1.588 21 residues pruned to eliminate duplicates Z: 14 28.203 2.124 0.665 0.842 1.000 0.692 CA 1.648 14 residues pruned to eliminate duplicates Z: 6 8.476 1.976 0.649 0.752 1.000 0.600 CB 0.929 6 residues pruned to eliminate duplicates Z: 10 11.709 1.821 0.351 0.847 0.889 0.778 N 1.325 10 residues pruned to eliminate duplicates Z: 12 9.771 1.752 1.005 0.474 0.818 0.727 CB 1.053 Z: 16 34.103 2.262 0.647 0.909 1.000 0.933 CA 1.677 16 residues pruned to eliminate duplicates Z: 11 4.961 1.846 0.178 0.392 0.700 0.600 CB 1.155 11 residues pruned to eliminate duplicates Z: 8 16.714 2.075 0.393 0.855 1.000 1.000 N 1.613 8 residues pruned to eliminate duplicates Z: 19 30.198 2.158 0.712 0.872 0.944 0.833 CB 1.487 19 residues pruned to eliminate duplicates Z: 16 18.393 2.081 0.191 0.764 1.000 0.867 CA 1.516 23 residues pruned to eliminate duplicates Z: 16 22.611 2.126 0.530 0.845 1.000 0.733 CA 1.334 15 residues pruned to eliminate duplicates Z: 11 12.976 1.802 0.365 0.846 1.000 0.700 CB 1.239 Z: 7 5.045 1.837 0.604 0.231 0.833 0.500 CB 1.146 7 residues pruned to eliminate duplicates Z: 12 7.217 1.692 0.465 0.586 0.909 0.636 CB 0.890 Z: 10 18.656 2.080 0.616 0.898 1.000 1.000 CB 1.323 10 residues pruned to eliminate duplicates Z: 12 20.117 2.022 0.594 0.888 0.909 0.818 CA 1.491 12 residues pruned to eliminate duplicates Z: 10 15.768 2.082 0.473 0.903 1.000 0.889 CB 1.222 10 residues pruned to eliminate duplicates Z: 14 22.530 2.130 0.539 0.828 0.923 0.615 CB 1.555 14 residues pruned to eliminate duplicates Z: 15 31.651 2.220 0.986 0.864 0.929 0.714 CA 1.515 15 residues pruned to eliminate duplicates Z: 8 14.209 1.804 1.105 0.898 0.857 0.571 CA 1.180 Z: 15 26.422 2.044 0.759 0.848 0.929 0.786 CB 1.569 15 residues pruned to eliminate duplicates Z: 9 8.047 1.775 0.405 0.576 0.750 0.750 CB 1.413 Z: 37 23.926 1.950 0.525 0.530 0.889 0.639 CB 1.464 37 residues pruned to eliminate duplicates Z: 10 5.049 1.882 0.160 0.294 0.889 0.556 CB 1.092 10 residues pruned to eliminate duplicates Z: 12 5.148 1.839 0.101 0.403 0.909 0.455 CB 0.933 12 residues pruned to eliminate duplicates Z: 12 9.511 1.924 0.386 0.770 0.727 0.545 CB 1.164 11 residues pruned to eliminate duplicates Z: 12 8.286 1.726 0.504 0.459 0.909 0.545 CB 1.104 12 residues pruned to eliminate duplicates Z: 12 22.867 2.076 0.786 0.858 0.909 0.636 CA 1.506 12 residues pruned to eliminate duplicates Z: 11 20.065 2.006 0.815 0.912 1.000 0.800 CB 1.234 10 residues pruned to eliminate duplicates Z: 9 9.828 1.706 0.528 0.814 1.000 0.625 CA 1.014 9 residues pruned to eliminate duplicates Z: 13 19.865 2.106 0.516 0.850 0.917 0.750 CA 1.450 13 residues pruned to eliminate duplicates Z: 13 14.283 1.826 0.757 0.768 0.750 0.583 CB 1.351 11 residues pruned to eliminate duplicates Z: 9 5.313 1.656 0.309 0.424 0.875 0.625 CB 1.072 Z: 7 15.119 1.939 0.705 0.892 1.000 0.833 CA 1.341 7 residues pruned to eliminate duplicates Z: 18 30.274 2.163 1.072 0.892 0.941 0.706 CB 1.250 18 residues pruned to eliminate duplicates Z: 12 16.546 1.947 0.316 0.817 1.000 0.818 CA 1.478 12 residues pruned to eliminate duplicates Z: 6 4.021 1.679 0.819 0.343 0.600 0.200 O 1.164 6 residues pruned to eliminate duplicates Z: 48 47.882 2.226 0.730 0.688 0.915 0.702 CB 1.669 50 residues pruned to eliminate duplicates Z: 8 9.311 1.598 0.878 0.843 0.857 0.714 CA 1.019 8 residues pruned to eliminate duplicates Z: 9 10.308 1.641 0.990 0.665 0.875 0.625 CB 1.095 Z: 7 7.794 1.855 0.601 0.478 1.000 0.833 CA 1.096 11 residues pruned to eliminate duplicates Z: 10 8.365 1.650 0.901 0.479 0.889 0.778 CB 1.021 10 residues pruned to eliminate duplicates Z: 10 8.820 1.660 0.437 0.540 0.889 0.667 N 1.333 10 residues pruned to eliminate duplicates Z: 10 15.789 1.902 0.442 0.886 1.000 0.778 CA 1.384 10 residues pruned to eliminate duplicates Z: 13 16.410 1.818 0.633 0.836 0.917 0.750 CB 1.302 14 residues pruned to eliminate duplicates Z: 16 26.943 1.968 0.734 0.886 1.000 0.800 CB 1.470 15 residues pruned to eliminate duplicates Z: 6 4.015 1.692 -0.331 0.784 1.000 0.800 N 1.235 Z: 8 12.263 2.136 0.767 0.815 0.714 0.571 CB 1.308 8 residues pruned to eliminate duplicates Z: 10 18.814 2.194 0.340 0.896 1.000 1.000 CB 1.528 11 residues pruned to eliminate duplicates Z: 24 14.410 1.866 0.804 0.444 0.739 0.522 CB 1.279 12 residues pruned to eliminate duplicates Z: 52 41.468 2.160 0.686 0.623 0.941 0.686 CB 1.509 52 residues pruned to eliminate duplicates Z: 9 5.815 1.447 0.375 0.528 0.875 0.500 N 1.149 Z: 14 28.103 2.119 0.649 0.878 1.000 0.769 CB 1.620 27 residues pruned to eliminate duplicates Z: 10 4.074 1.747 -0.024 0.429 0.778 0.556 CB 1.103 Z: 12 15.371 1.822 0.515 0.848 1.000 0.727 CB 1.246 12 residues pruned to eliminate duplicates Z: 6 3.053 1.948 -0.120 0.623 1.000 0.600 CB 0.709 Z: 7 12.161 2.266 0.296 0.830 1.000 0.833 CB 1.271 7 residues pruned to eliminate duplicates Z: 8 5.028 1.892 0.034 0.626 0.857 0.714 CA 1.006 8 residues pruned to eliminate duplicates Z: 13 21.916 2.203 0.493 0.897 1.000 0.917 CA 1.376 13 residues pruned to eliminate duplicates Z: 9 12.831 1.892 0.463 0.877 1.000 0.750 CB 1.190 9 residues pruned to eliminate duplicates Z: 7 14.409 2.211 0.255 0.839 1.000 0.667 N 1.583 8 residues pruned to eliminate duplicates Z: 6 5.578 1.554 0.621 0.598 0.800 0.800 CB 1.127 Z: 9 4.479 1.840 0.094 0.460 0.750 0.750 N 1.093 Z: 18 24.590 2.105 0.596 0.731 0.941 0.765 CB 1.532 14 residues pruned to eliminate duplicates Z: 8 3.318 1.794 -0.059 0.554 1.000 0.429 CB 0.705 6 residues pruned to eliminate duplicates Z: 24 29.862 2.116 0.614 0.607 1.000 0.609 CA 1.646 25 residues pruned to eliminate duplicates Z: 13 18.091 2.071 0.312 0.910 1.000 1.000 CA 1.363 13 residues pruned to eliminate duplicates Z: 9 7.976 1.993 0.151 0.616 1.000 0.750 CB 1.102 9 residues pruned to eliminate duplicates Z: 8 7.404 1.943 0.186 0.540 1.000 0.714 CA 1.167 8 residues pruned to eliminate duplicates Z: 14 15.807 1.853 0.479 0.768 0.923 0.538 CA 1.366 14 residues pruned to eliminate duplicates Z: 25 26.832 2.067 0.607 0.609 0.917 0.667 CA 1.621 25 residues pruned to eliminate duplicates 6 1.950 1.340 0.215 0.359 0.800 0.600 CB 0.779 ? Z: 6 5.440 1.706 -0.126 0.741 1.000 0.600 N 1.315 Z: 7 3.906 1.446 0.692 0.391 0.833 0.500 N 0.878 Z: 6 11.601 1.692 1.108 0.834 1.000 0.800 CB 1.091 6 residues pruned to eliminate duplicates Z: 26 27.959 2.050 0.554 0.661 0.920 0.760 CB 1.644 26 residues pruned to eliminate duplicates Z: 11 19.685 2.192 0.896 0.827 0.800 0.200 CB 1.411 11 residues pruned to eliminate duplicates Z: 11 8.047 1.772 0.266 0.476 0.900 0.700 CA 1.292 6 residues pruned to eliminate duplicates Z: 7 7.270 1.728 0.476 0.649 0.833 0.833 CB 1.215 6 residues pruned to eliminate duplicates Z: 16 17.144 2.017 0.574 0.513 0.933 0.600 CB 1.476 24 residues pruned to eliminate duplicates Z: 9 8.024 1.975 0.320 0.692 0.875 0.875 CB 1.043 9 residues pruned to eliminate duplicates Z: 6 3.495 1.495 0.572 0.382 0.800 0.600 N 0.942 Z: 8 3.284 1.631 0.480 0.196 0.571 0.429 CA 1.293 Z: 6 3.553 1.469 0.664 0.442 0.600 0.600 N 1.150 Z: 7 6.065 1.936 0.234 0.684 1.000 0.667 N 0.876 7 residues pruned to eliminate duplicates Z: 6 2.279 1.322 0.364 0.355 0.800 0.400 N 0.826 Z: 51 47.399 2.175 0.767 0.681 0.920 0.640 CB 1.606 51 residues pruned to eliminate duplicates Z: 11 3.554 1.502 0.121 0.468 0.800 0.400 CB 0.863 Z: 13 12.757 1.762 0.171 0.871 0.917 0.917 CA 1.420 12 residues pruned to eliminate duplicates Z: 7 2.120 1.471 -0.095 0.432 0.833 0.500 CB 0.838 Z: 8 3.159 1.512 0.384 0.220 0.857 0.429 CB 0.924 Z: 9 12.854 2.179 0.428 0.860 0.875 0.250 CB 1.228 9 residues pruned to eliminate duplicates Z: 10 11.531 2.047 0.167 0.831 0.889 0.667 CB 1.360 10 residues pruned to eliminate duplicates Z: 9 5.310 1.342 0.468 0.610 0.875 0.625 CB 0.981 Z: 7 6.857 1.815 0.266 0.485 0.833 0.833 CB 1.484 7 residues pruned to eliminate duplicates Z: 6 3.969 1.702 -0.039 0.502 1.000 0.600 CB 1.083 Z: 11 21.913 2.007 0.595 0.911 1.000 0.900 N 1.534 11 residues pruned to eliminate duplicates Z: 42 37.904 2.110 0.835 0.611 0.878 0.537 CB 1.567 42 residues pruned to eliminate duplicates Z: 6 6.050 1.718 0.272 0.535 1.000 0.800 CA 1.197 Z: 11 4.799 1.614 0.321 0.487 0.900 0.600 CB 0.801 9 residues pruned to eliminate duplicates Z: 9 3.092 1.667 0.082 0.335 0.750 0.375 CB 0.968 Z: 7 8.512 1.630 0.297 0.653 1.000 1.000 CB 1.425 7 residues pruned to eliminate duplicates Z: 9 22.661 2.267 0.327 0.888 1.000 0.625 N 1.918 10 residues pruned to eliminate duplicates Z: 15 8.872 1.554 0.660 0.394 0.929 0.571 CB 1.107 12 residues pruned to eliminate duplicates Z: 11 4.224 1.329 0.582 0.384 0.900 0.500 N 0.798 Z: 23 24.704 2.065 0.551 0.584 1.000 0.591 CA 1.517 23 residues pruned to eliminate duplicates Z: 7 6.344 1.856 0.631 0.802 0.500 0.333 CA 1.315 7 residues pruned to eliminate duplicates Z: 8 2.068 1.389 0.159 0.405 0.857 0.857 CB 0.626 Z: 13 3.771 1.424 0.058 0.412 0.750 0.583 CB 1.056 7 residues pruned to eliminate duplicates Z: 7 7.298 1.959 0.165 0.603 1.000 0.667 CB 1.183 7 residues pruned to eliminate duplicates Z: 63 42.887 2.140 0.538 0.637 0.935 0.645 CB 1.556 63 residues pruned to eliminate duplicates Z: 9 11.055 2.072 0.090 0.804 1.000 0.750 CA 1.327 9 residues pruned to eliminate duplicates Z: 48 49.608 2.229 0.794 0.698 0.936 0.660 CB 1.613 48 residues pruned to eliminate duplicates 6 1.555 1.291 0.329 0.296 1.000 0.600 CB 0.509 ? Z: 7 6.852 1.519 0.695 0.559 0.833 0.333 CA 1.231 7 residues pruned to eliminate duplicates Z: 9 8.587 1.730 0.491 0.332 1.000 0.750 CA 1.414 9 residues pruned to eliminate duplicates Z: 10 2.603 1.461 -0.078 0.300 0.778 0.444 CB 1.035 Z: 9 4.798 1.470 0.367 0.435 1.000 0.750 CB 0.903 Z: 8 5.650 1.577 0.897 0.550 0.857 0.714 CB 0.793 Z: 7 8.269 2.002 0.333 0.697 0.833 0.500 CA 1.267 7 residues pruned to eliminate duplicates 6 1.533 1.469 -0.215 0.266 0.800 0.800 N 0.971 ? Z: 7 5.230 1.743 0.010 0.464 1.000 0.833 CB 1.257 7 residues pruned to eliminate duplicates Z: 7 2.798 1.464 0.598 0.174 0.833 0.500 CB 0.869 Z: 9 5.410 1.834 0.000 0.600 0.875 0.750 CB 1.083 9 residues pruned to eliminate duplicates Z: 14 28.369 2.293 0.758 0.861 0.923 0.692 CA 1.554 14 residues pruned to eliminate duplicates Z: 9 4.809 1.277 0.531 0.529 0.875 0.500 N 0.966 9 residues pruned to eliminate duplicates Z: 6 2.164 1.182 0.393 0.292 0.800 0.600 N 0.928 Z: 7 5.497 1.744 0.231 0.773 0.833 0.833 CB 0.985 7 residues pruned to eliminate duplicates Z: 10 3.224 1.552 0.116 0.320 0.667 0.444 CB 1.135 Z: 29 15.933 1.909 0.246 0.527 0.929 0.571 CB 1.326 29 residues pruned to eliminate duplicates Z: 6 3.254 1.235 0.432 0.488 1.000 0.600 CA 0.833 Z: 14 21.224 2.004 0.865 0.617 0.923 0.769 CB 1.527 14 residues pruned to eliminate duplicates Z: 14 12.356 1.796 0.690 0.421 0.846 0.538 CA 1.449 14 residues pruned to eliminate duplicates Z: 23 19.334 2.041 0.440 0.505 0.909 0.545 N 1.536 23 residues pruned to eliminate duplicates Z: 7 8.103 1.867 0.601 0.484 1.000 0.667 N 1.125 7 residues pruned to eliminate duplicates Z: 11 8.785 1.666 0.623 0.571 0.800 0.700 CB 1.200 14 residues pruned to eliminate duplicates 6 1.619 1.365 -0.068 0.391 1.000 0.400 CB 0.638 ? Z: 6 3.943 1.303 0.331 0.556 0.800 0.800 CA 1.203 Z: 7 7.031 1.420 0.917 0.820 1.000 0.833 CA 0.799 6 residues pruned to eliminate duplicates Z: 6 2.835 1.741 0.584 0.774 0.800 0.800 CB 0.451 Z: 9 7.757 1.709 0.712 0.455 0.750 0.625 CA 1.309 9 residues pruned to eliminate duplicates Z: 6 2.677 1.431 0.088 0.568 1.000 0.800 CB 0.720 Z: 10 21.179 2.178 0.386 0.816 1.000 0.667 CA 1.776 10 residues pruned to eliminate duplicates Z: 11 9.498 2.022 0.270 0.825 0.900 0.900 CA 0.980 11 residues pruned to eliminate duplicates 6 1.656 1.911 -0.045 0.443 0.600 0.600 CB 0.717 ? Z: 16 6.017 1.479 0.320 0.396 0.867 0.467 CB 1.024 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 15.047 1.816 1.065 0.888 1.000 0.429 CA 1.093 8 residues pruned to eliminate duplicates Z: 9 8.118 1.773 0.499 0.704 0.750 0.625 CA 1.196 9 residues pruned to eliminate duplicates Z: 9 8.888 1.666 0.779 0.669 0.875 0.625 CA 1.037 9 residues pruned to eliminate duplicates Z: 9 6.382 1.706 0.582 0.668 0.750 0.625 CB 0.955 9 residues pruned to eliminate duplicates Z: 9 9.255 1.719 0.688 0.659 1.000 0.625 CB 0.973 9 residues pruned to eliminate duplicates Z: 10 10.665 1.681 0.690 0.777 1.000 0.444 CA 0.980 10 residues pruned to eliminate duplicates Z: 9 12.387 1.639 0.916 0.652 0.875 0.875 CA 1.384 Z: 9 9.451 1.414 0.658 0.743 1.000 0.750 CB 1.147 Z: 6 7.571 1.563 0.939 0.448 1.000 0.800 CA 1.178 Z: 9 18.982 2.123 0.473 0.850 1.000 0.875 CA 1.590 9 residues pruned to eliminate duplicates Z: 13 14.579 1.902 0.633 0.718 1.000 0.583 CB 1.113 13 residues pruned to eliminate duplicates Z: 13 15.064 1.929 0.704 0.731 1.000 0.833 CB 1.075 13 residues pruned to eliminate duplicates Z: 15 10.982 1.863 0.673 0.612 0.786 0.643 CB 1.077 15 residues pruned to eliminate duplicates Z: 12 12.869 1.902 0.674 0.823 0.909 0.636 CB 1.013 12 residues pruned to eliminate duplicates Z: 15 13.755 1.801 0.694 0.674 0.929 0.500 CB 1.106 15 residues pruned to eliminate duplicates Z: 14 14.469 1.870 0.620 0.745 1.000 0.769 CB 1.064 14 residues pruned to eliminate duplicates Z: 9 10.456 2.028 0.425 0.550 0.875 0.625 CB 1.393 9 residues pruned to eliminate duplicates Z: 9 10.774 2.056 0.465 0.532 0.875 0.500 CB 1.401 9 residues pruned to eliminate duplicates Z: 11 11.875 1.890 0.522 0.568 0.900 0.500 CB 1.359 8 residues pruned to eliminate duplicates Z: 9 17.373 1.887 0.702 0.752 1.000 0.625 CA 1.527 9 residues pruned to eliminate duplicates Z: 9 17.145 1.950 0.398 0.844 1.000 0.875 CA 1.655 9 residues pruned to eliminate duplicates Z: 9 17.455 1.931 0.528 0.814 1.000 0.750 CA 1.592 9 residues pruned to eliminate duplicates Z: 11 4.872 1.915 0.033 0.305 0.800 0.600 CB 1.209 11 residues pruned to eliminate duplicates Z: 14 6.111 1.814 0.325 0.292 0.769 0.615 CB 1.157 11 residues pruned to eliminate duplicates Z: 6 4.692 1.520 0.536 0.599 0.800 0.800 CB 1.023 8 residues pruned to eliminate duplicates Z: 16 23.219 2.029 0.670 0.707 0.933 0.600 CA 1.570 13 residues pruned to eliminate duplicates Z: 14 15.815 2.070 0.349 0.700 0.846 0.615 CA 1.547 14 residues pruned to eliminate duplicates Z: 18 18.233 2.032 0.539 0.600 0.824 0.588 CB 1.561 18 residues pruned to eliminate duplicates Z: 18 19.525 2.038 0.456 0.649 0.882 0.588 CA 1.573 18 residues pruned to eliminate duplicates Z: 17 24.082 2.138 0.582 0.690 0.938 0.750 CA 1.595 16 residues pruned to eliminate duplicates Z: 14 18.611 2.023 0.660 0.762 0.846 0.692 CA 1.439 14 residues pruned to eliminate duplicates Z: 11 17.720 1.997 0.925 0.641 0.800 0.500 CB 1.598 11 residues pruned to eliminate duplicates Z: 18 24.157 2.080 0.743 0.633 0.882 0.471 CB 1.616 18 residues pruned to eliminate duplicates Z: 11 17.536 2.133 0.814 0.635 0.800 0.600 CA 1.579 11 residues pruned to eliminate duplicates Z: 10 22.087 2.188 0.924 0.779 0.889 0.778 CA 1.539 10 residues pruned to eliminate duplicates Z: 13 20.335 2.076 0.615 0.885 1.000 0.667 CA 1.264 14 residues pruned to eliminate duplicates Z: 19 42.530 2.301 1.128 0.800 1.000 0.500 CB 1.575 19 residues pruned to eliminate duplicates Z: 56 40.523 2.148 0.717 0.589 0.909 0.582 CB 1.497 56 residues pruned to eliminate duplicates Z: 46 50.765 2.251 0.815 0.706 0.933 0.689 CB 1.646 46 residues pruned to eliminate duplicates Z: 52 49.861 2.223 0.714 0.675 0.961 0.745 CB 1.623 52 residues pruned to eliminate duplicates Z: 18 37.791 2.172 1.126 0.885 0.941 0.588 CB 1.523 18 residues pruned to eliminate duplicates Z: 66 47.621 2.110 0.691 0.644 0.923 0.662 CB 1.568 66 residues pruned to eliminate duplicates Z: 26 38.559 2.273 0.886 0.697 1.000 0.720 CB 1.502 26 residues pruned to eliminate duplicates Z: 29 32.481 2.158 0.838 0.688 0.893 0.643 CB 1.460 29 residues pruned to eliminate duplicates Z: 45 50.901 2.238 0.690 0.690 1.000 0.682 CB 1.705 45 residues pruned to eliminate duplicates Z: 49 49.405 2.205 0.831 0.684 0.938 0.688 CB 1.591 49 residues pruned to eliminate duplicates Z: 64 47.842 2.142 0.597 0.656 0.968 0.619 CB 1.574 64 residues pruned to eliminate duplicates Z: 50 46.159 2.194 0.715 0.636 0.980 0.490 CB 1.575 50 residues pruned to eliminate duplicates Z: 50 52.060 2.214 0.814 0.657 0.959 0.714 CB 1.669 50 residues pruned to eliminate duplicates Z: 48 50.155 2.244 0.715 0.691 0.979 0.745 CB 1.632 48 residues pruned to eliminate duplicates Z: 27 39.640 2.271 0.878 0.693 0.962 0.769 CA 1.589 27 residues pruned to eliminate duplicates Z: 48 53.831 2.253 0.778 0.684 0.979 0.702 CB 1.691 48 residues pruned to eliminate duplicates Z: 55 43.826 2.156 0.700 0.635 0.926 0.556 CB 1.549 55 residues pruned to eliminate duplicates Z: 50 50.459 2.200 0.777 0.654 0.959 0.673 CB 1.666 50 residues pruned to eliminate duplicates Z: 54 47.152 2.192 0.745 0.632 0.925 0.566 CB 1.618 54 residues pruned to eliminate duplicates Z: 51 48.590 2.210 0.800 0.648 0.940 0.580 CB 1.600 51 residues pruned to eliminate duplicates Z: 53 46.281 2.173 0.710 0.639 0.962 0.596 CB 1.578 53 residues pruned to eliminate duplicates Z: 48 43.202 2.194 0.704 0.649 0.915 0.574 CB 1.604 48 residues pruned to eliminate duplicates Z: 19 30.199 2.249 0.612 0.737 0.889 0.833 CA 1.786 19 residues pruned to eliminate duplicates Z: 46 39.725 2.177 0.557 0.628 0.933 0.778 CA 1.660 46 residues pruned to eliminate duplicates Z: 24 25.359 2.110 0.499 0.596 0.870 0.739 CA 1.754 24 residues pruned to eliminate duplicates Z: 62 49.336 2.161 0.627 0.648 0.951 0.656 CB 1.647 62 residues pruned to eliminate duplicates Z: 50 49.142 2.211 0.808 0.654 0.918 0.735 CB 1.656 50 residues pruned to eliminate duplicates Z: 55 46.290 2.171 0.776 0.625 0.926 0.667 CB 1.570 55 residues pruned to eliminate duplicates Z: 25 25.524 2.109 0.493 0.626 0.875 0.750 CB 1.679 25 residues pruned to eliminate duplicates Z: 64 44.868 2.134 0.655 0.616 0.921 0.571 CB 1.557 64 residues pruned to eliminate duplicates Z: 50 47.820 2.191 0.743 0.650 0.918 0.673 CA 1.694 50 residues pruned to eliminate duplicates Z: 63 51.104 2.134 0.787 0.668 0.919 0.613 CB 1.585 63 residues pruned to eliminate duplicates Z: 21 35.038 2.224 0.703 0.661 0.950 0.750 CB 1.875 21 residues pruned to eliminate duplicates Z: 19 33.479 2.238 0.673 0.744 0.944 0.833 CA 1.793 19 residues pruned to eliminate duplicates Z: 24 27.368 2.146 0.537 0.618 0.870 0.739 CB 1.779 24 residues pruned to eliminate duplicates Z: 20 35.045 2.186 0.767 0.716 0.947 0.789 CA 1.807 20 residues pruned to eliminate duplicates Z: 30 21.472 2.058 0.481 0.503 0.793 0.690 CB 1.645 30 residues pruned to eliminate duplicates Z: 51 44.992 2.201 0.700 0.648 0.900 0.720 CA 1.646 51 residues pruned to eliminate duplicates Z: 26 27.406 2.064 0.577 0.592 0.920 0.760 CA 1.677 26 residues pruned to eliminate duplicates Z: 25 25.103 2.129 0.441 0.575 0.917 0.708 CA 1.695 25 residues pruned to eliminate duplicates Z: 52 50.571 2.223 0.756 0.639 0.961 0.608 CB 1.658 52 residues pruned to eliminate duplicates Z: 61 40.248 2.134 0.556 0.588 0.867 0.633 CB 1.660 61 residues pruned to eliminate duplicates Z: 35 34.743 2.133 0.472 0.672 0.971 0.706 CA 1.669 39 residues pruned to eliminate duplicates Z: 10 16.875 2.252 0.127 0.839 0.889 0.889 CA 1.863 11 residues pruned to eliminate duplicates Z: 9 19.714 2.239 0.279 0.872 1.000 0.750 CA 1.774 9 residues pruned to eliminate duplicates Z: 68 47.090 2.112 0.690 0.630 0.910 0.642 CB 1.567 68 residues pruned to eliminate duplicates Z: 64 50.569 2.172 0.646 0.656 0.937 0.762 CB 1.646 64 residues pruned to eliminate duplicates Z: 16 9.473 1.856 0.138 0.570 0.800 0.533 CB 1.353 16 residues pruned to eliminate duplicates Z: 12 15.138 2.077 0.476 0.655 0.727 0.545 CA 1.772 12 residues pruned to eliminate duplicates Z: 13 16.476 1.978 0.609 0.711 0.833 0.583 CB 1.481 11 residues pruned to eliminate duplicates Z: 11 22.053 2.145 0.588 0.783 1.000 0.700 CA 1.595 13 residues pruned to eliminate duplicates Z: 10 25.017 2.298 0.392 0.885 1.000 0.889 CB 1.882 10 residues pruned to eliminate duplicates Z: 10 3.603 1.555 0.945 0.076 0.667 0.222 CB 1.035 Z: 15 12.738 1.768 0.434 0.695 0.929 0.714 CB 1.210 21 residues pruned to eliminate duplicates Z: 13 14.787 1.824 0.557 0.762 0.917 0.667 CB 1.300 13 residues pruned to eliminate duplicates Z: 15 6.759 1.753 0.538 0.436 0.786 0.357 CB 0.911 15 residues pruned to eliminate duplicates Z: 11 8.464 1.756 0.917 0.451 0.900 0.300 CB 0.929 12 residues pruned to eliminate duplicates Z: 13 21.316 1.827 0.852 0.836 1.000 0.750 CB 1.361 13 residues pruned to eliminate duplicates Z: 13 13.108 1.810 0.631 0.785 0.833 0.583 CB 1.197 13 residues pruned to eliminate duplicates Z: 15 11.275 1.802 0.610 0.586 0.786 0.429 CB 1.217 15 residues pruned to eliminate duplicates Z: 18 16.348 1.809 0.987 0.546 0.824 0.353 CB 1.281 18 residues pruned to eliminate duplicates Z: 18 11.219 1.731 0.778 0.576 0.765 0.412 CB 1.074 17 residues pruned to eliminate duplicates Z: 15 11.885 1.647 0.754 0.730 0.786 0.643 CB 1.138 15 residues pruned to eliminate duplicates Z: 11 8.232 1.724 0.494 0.407 0.800 0.500 CB 1.393 11 residues pruned to eliminate duplicates Z: 18 13.149 1.662 0.735 0.585 0.882 0.412 CB 1.156 18 residues pruned to eliminate duplicates Z: 25 8.371 1.507 0.847 0.258 0.833 0.375 CB 0.971 25 residues pruned to eliminate duplicates Z: 11 10.044 1.832 0.858 0.329 0.800 0.600 CB 1.406 11 residues pruned to eliminate duplicates Z: 15 14.476 1.915 0.762 0.475 0.857 0.500 CA 1.371 15 residues pruned to eliminate duplicates Z: 10 13.314 1.924 0.906 0.407 0.889 0.333 N 1.501 10 residues pruned to eliminate duplicates Z: 36 22.209 1.957 0.574 0.485 0.886 0.543 CB 1.397 36 residues pruned to eliminate duplicates Z: 8 7.594 1.559 0.604 0.372 1.000 0.429 CA 1.316 8 residues pruned to eliminate duplicates Z: 25 20.971 2.083 0.508 0.526 0.833 0.625 CB 1.594 25 residues pruned to eliminate duplicates Z: 29 24.130 1.982 0.437 0.534 0.964 0.607 CB 1.605 29 residues pruned to eliminate duplicates Z: 20 27.293 2.160 0.557 0.612 0.947 0.684 CA 1.766 20 residues pruned to eliminate duplicates Z: 27 22.706 2.014 0.522 0.511 0.923 0.538 CB 1.556 27 residues pruned to eliminate duplicates Z: 26 19.158 1.959 0.583 0.476 0.880 0.560 CB 1.439 26 residues pruned to eliminate duplicates Z: 25 27.601 2.107 0.593 0.586 0.958 0.708 CB 1.613 25 residues pruned to eliminate duplicates Z: 6 2.875 1.591 0.151 0.415 0.800 0.600 O 0.959 6 residues pruned to eliminate duplicates Z: 29 15.995 1.961 0.448 0.441 0.857 0.536 CB 1.320 29 residues pruned to eliminate duplicates Z: 25 27.168 2.095 0.563 0.550 0.958 0.708 CB 1.684 25 residues pruned to eliminate duplicates Z: 6 3.939 1.434 0.633 0.397 1.000 0.600 CA 0.839 6 residues pruned to eliminate duplicates Z: 27 27.637 2.013 0.683 0.550 0.962 0.615 CB 1.585 26 residues pruned to eliminate duplicates Z: 11 14.157 1.904 0.896 0.605 0.900 0.400 CB 1.247 11 residues pruned to eliminate duplicates Z: 10 9.113 1.896 0.347 0.486 0.778 0.111 CB 1.550 10 residues pruned to eliminate duplicates Z: 24 15.705 2.051 0.337 0.489 0.913 0.522 CB 1.323 24 residues pruned to eliminate duplicates Z: 14 13.326 1.945 0.425 0.559 0.846 0.308 CB 1.488 14 residues pruned to eliminate duplicates Z: 26 18.169 2.029 0.436 0.493 0.880 0.440 CB 1.426 26 residues pruned to eliminate duplicates Z: 24 18.604 2.091 0.486 0.524 0.870 0.522 CB 1.402 24 residues pruned to eliminate duplicates Z: 24 19.207 2.073 0.342 0.512 0.957 0.652 CB 1.487 24 residues pruned to eliminate duplicates Z: 23 17.695 2.059 0.369 0.526 0.909 0.591 CB 1.435 22 residues pruned to eliminate duplicates Z: 13 16.514 1.896 0.597 0.642 0.833 0.750 CA 1.654 13 residues pruned to eliminate duplicates Z: 6 2.044 1.680 0.209 0.279 0.600 0.400 CB 0.962 6 residues pruned to eliminate duplicates Z: 15 15.533 1.983 0.577 0.489 0.929 0.643 CB 1.446 15 residues pruned to eliminate duplicates Z: 11 13.977 2.098 0.315 0.574 1.000 0.400 CB 1.491 11 residues pruned to eliminate duplicates Z: 14 13.129 2.022 0.434 0.458 0.923 0.462 CB 1.420 14 residues pruned to eliminate duplicates Z: 31 15.165 1.886 0.407 0.459 0.900 0.467 CB 1.209 31 residues pruned to eliminate duplicates Z: 27 18.072 2.006 0.335 0.498 0.962 0.462 CB 1.379 27 residues pruned to eliminate duplicates Z: 22 19.021 2.066 0.303 0.559 1.000 0.571 CB 1.455 22 residues pruned to eliminate duplicates Z: 16 13.323 1.927 0.340 0.487 0.933 0.533 CB 1.446 16 residues pruned to eliminate duplicates Z: 15 11.326 2.015 0.396 0.445 1.000 0.357 CB 1.139 15 residues pruned to eliminate duplicates Z: 21 33.250 2.191 0.732 0.770 1.000 0.800 CA 1.544 16 residues pruned to eliminate duplicates Z: 6 3.421 1.837 0.343 0.164 1.000 0.400 CA 0.934 6 residues pruned to eliminate duplicates Z: 21 33.433 2.184 0.744 0.781 0.950 0.600 CA 1.612 21 residues pruned to eliminate duplicates Z: 16 28.601 2.183 0.794 0.805 1.000 0.867 CA 1.444 16 residues pruned to eliminate duplicates Z: 24 27.839 2.004 0.840 0.626 0.957 0.609 CA 1.462 24 residues pruned to eliminate duplicates Z: 20 34.944 2.220 0.825 0.777 1.000 0.842 CA 1.550 20 residues pruned to eliminate duplicates Z: 21 36.154 2.174 0.854 0.808 1.000 0.700 CA 1.533 21 residues pruned to eliminate duplicates Z: 16 31.120 2.125 0.917 0.882 1.000 0.667 CA 1.427 16 residues pruned to eliminate duplicates Z: 19 35.380 2.203 0.915 0.738 1.000 0.500 CA 1.597 19 residues pruned to eliminate duplicates Z: 21 35.492 2.164 0.809 0.788 1.000 0.650 CA 1.574 21 residues pruned to eliminate duplicates Z: 20 33.282 2.120 0.919 0.794 1.000 0.579 CA 1.451 20 residues pruned to eliminate duplicates Z: 21 30.187 2.096 0.874 0.764 0.950 0.500 CA 1.431 21 residues pruned to eliminate duplicates Z: 22 31.524 2.134 0.809 0.709 0.952 0.619 CA 1.548 22 residues pruned to eliminate duplicates Z: 24 30.116 2.058 0.815 0.669 0.957 0.478 CA 1.504 25 residues pruned to eliminate duplicates Z: 17 31.442 2.051 1.120 0.903 0.938 0.562 CA 1.374 15 residues pruned to eliminate duplicates Z: 18 27.785 1.974 1.067 0.844 0.941 0.647 CA 1.306 18 residues pruned to eliminate duplicates Z: 20 26.557 2.028 0.689 0.739 0.947 0.632 CB 1.515 19 residues pruned to eliminate duplicates Z: 15 26.762 2.077 0.882 0.777 1.000 0.714 CB 1.433 15 residues pruned to eliminate duplicates Z: 19 28.021 2.079 0.722 0.700 1.000 0.500 CA 1.537 19 residues pruned to eliminate duplicates Z: 14 28.406 2.122 0.834 0.859 0.923 0.846 CA 1.614 14 residues pruned to eliminate duplicates Z: 19 30.966 2.084 0.789 0.723 1.000 0.778 CA 1.600 19 residues pruned to eliminate duplicates Z: 14 31.007 2.153 0.787 0.842 1.000 0.692 CA 1.665 15 residues pruned to eliminate duplicates Z: 14 25.823 2.100 0.717 0.845 0.923 0.538 CB 1.600 14 residues pruned to eliminate duplicates Z: 19 26.476 2.096 0.605 0.707 1.000 0.722 CB 1.538 19 residues pruned to eliminate duplicates Z: 19 29.349 2.104 0.753 0.714 1.000 0.444 CB 1.545 19 residues pruned to eliminate duplicates Z: 15 24.936 2.113 0.807 0.670 1.000 0.500 CA 1.491 15 residues pruned to eliminate duplicates Z: 19 29.932 2.086 0.833 0.736 0.944 0.667 CB 1.581 19 residues pruned to eliminate duplicates Z: 15 27.903 2.060 0.912 0.836 1.000 0.714 CB 1.418 15 residues pruned to eliminate duplicates Z: 15 26.191 2.053 0.909 0.673 0.929 0.643 N 1.640 16 residues pruned to eliminate duplicates Z: 16 25.080 2.106 0.846 0.701 0.933 0.467 CB 1.487 16 residues pruned to eliminate duplicates Z: 21 22.499 1.965 0.677 0.656 0.950 0.500 CB 1.389 18 residues pruned to eliminate duplicates Z: 7 2.401 1.127 0.492 0.502 1.000 0.667 N 0.582 Z: 9 8.720 1.785 0.339 0.603 1.000 0.500 CB 1.170 19 residues pruned to eliminate duplicates Z: 6 9.650 1.826 0.764 0.608 1.000 0.600 CA 1.209 8 residues pruned to eliminate duplicates Z: 6 10.172 1.768 0.517 0.798 1.000 0.600 CB 1.307 6 residues pruned to eliminate duplicates Z: 7 8.426 1.882 0.999 0.545 0.667 0.333 CB 1.312 7 residues pruned to eliminate duplicates Z: 10 7.015 1.830 0.360 0.521 0.778 0.444 CB 1.183 5 residues pruned to eliminate duplicates Z: 7 9.259 1.801 0.771 0.646 0.833 0.500 CB 1.240 7 residues pruned to eliminate duplicates Z: 8 7.920 1.861 0.590 0.529 0.857 0.286 CB 1.146 8 residues pruned to eliminate duplicates Z: 12 6.989 1.792 0.338 0.483 0.818 0.273 CB 1.092 10 residues pruned to eliminate duplicates Z: 8 5.934 1.960 0.475 0.515 0.714 0.429 CB 1.070 8 residues pruned to eliminate duplicates Z: 42 17.410 1.863 0.260 0.423 0.854 0.585 CA 1.470 48 residues pruned to eliminate duplicates 299 residues left after pruning, divided into chains as follows: A: 11 B: 6 C: 7 D: 7 E: 9 F: 9 G: 11 H: 12 I: 62 J: 18 K: 59 L: 22 M: 21 N: 45 CC for partial structure against native data = 26.08 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.481, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.545, Connect. = 0.702 for dens.mod. cycle 2 = 0.300, Contrast = 0.609, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.736 for dens.mod. cycle 4 = 0.300, Contrast = 0.599, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.596, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.595, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.593, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.592, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.590, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2443 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 484 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 29.743 2.250 0.934 0.900 0.933 0.733 CB 1.351 B: 16 34.792 2.238 1.046 0.890 0.933 0.733 CB 1.513 14 residues pruned to eliminate duplicates C: 18 23.629 2.154 0.851 0.816 0.941 0.882 CB 1.161 18 residues pruned to eliminate duplicates D: 16 28.202 2.293 0.714 0.891 0.933 0.733 CB 1.426 17 residues pruned to eliminate duplicates E: 9 17.865 2.240 0.264 0.852 0.875 0.875 CB 1.885 F: 12 19.085 2.082 0.465 0.846 0.909 0.727 CA 1.541 G: 11 16.634 2.107 0.669 0.766 0.900 0.600 CA 1.313 H: 10 15.502 2.045 0.089 0.842 1.000 0.667 CA 1.729 9 residues pruned to eliminate duplicates I: 21 32.508 2.244 0.629 0.670 0.950 0.700 CA 1.788 12 residues pruned to eliminate duplicates J: 9 17.746 2.169 0.713 0.909 1.000 1.000 CB 1.198 K: 11 17.428 2.123 0.271 0.806 1.000 0.800 CA 1.564 L: 29 17.697 1.907 0.535 0.459 0.786 0.464 CA 1.516 M: 11 18.939 2.111 0.221 0.881 1.000 0.900 N 1.682 11 residues pruned to eliminate duplicates N: 11 15.882 2.033 0.118 0.923 1.000 0.900 CA 1.553 10 residues pruned to eliminate duplicates O: 10 16.824 2.127 0.557 0.917 1.000 1.000 CB 1.196 9 residues pruned to eliminate duplicates P: 11 10.583 1.705 0.567 0.437 1.000 0.400 CB 1.336 Q: 13 14.854 1.830 0.191 0.867 1.000 0.500 N 1.440 13 residues pruned to eliminate duplicates R: 9 14.533 1.923 0.511 0.836 0.875 0.500 N 1.513 S: 52 39.240 2.150 0.628 0.594 0.922 0.549 CB 1.557 42 residues pruned to eliminate duplicates T: 12 21.357 2.119 0.684 0.868 1.000 0.455 CA 1.320 U: 12 20.211 2.107 0.671 0.856 0.909 0.818 CA 1.404 12 residues pruned to eliminate duplicates V: 10 17.772 2.202 0.100 0.851 1.000 0.778 CB 1.811 10 residues pruned to eliminate duplicates W: 8 14.632 2.167 0.157 0.895 1.000 1.000 CB 1.581 8 residues pruned to eliminate duplicates X: 32 21.514 1.944 0.743 0.456 0.871 0.613 CB 1.369 29 residues pruned to eliminate duplicates Y: 10 25.307 2.249 0.626 0.872 1.000 0.556 N 1.681 10 residues pruned to eliminate duplicates Z: 15 22.040 2.139 0.447 0.884 1.000 0.929 CA 1.374 Z: 32 24.393 2.076 0.428 0.535 0.871 0.581 CB 1.640 27 residues pruned to eliminate duplicates Z: 15 21.519 2.164 0.416 0.889 1.000 0.929 CA 1.351 15 residues pruned to eliminate duplicates Z: 19 16.163 1.993 0.441 0.588 0.944 0.778 CB 1.291 19 residues pruned to eliminate duplicates Z: 14 16.546 2.052 0.454 0.573 0.923 0.615 CB 1.552 14 residues pruned to eliminate duplicates Z: 11 18.070 2.108 0.320 0.860 1.000 0.800 CA 1.510 11 residues pruned to eliminate duplicates Z: 9 13.135 1.808 0.501 0.777 1.000 0.750 CB 1.340 Z: 9 12.028 1.912 0.173 0.770 1.000 0.750 CA 1.493 9 residues pruned to eliminate duplicates Z: 10 16.751 2.058 0.571 0.788 1.000 0.778 CA 1.341 10 residues pruned to eliminate duplicates Z: 22 21.776 2.088 0.511 0.554 0.857 0.619 CB 1.668 22 residues pruned to eliminate duplicates Z: 13 25.383 2.075 0.602 0.842 1.000 0.583 CA 1.642 12 residues pruned to eliminate duplicates Z: 15 23.572 2.215 0.502 0.875 0.929 0.714 CA 1.484 15 residues pruned to eliminate duplicates Z: 14 21.857 1.932 0.837 0.899 0.923 0.615 CA 1.322 15 residues pruned to eliminate duplicates Z: 15 22.448 2.013 0.685 0.841 1.000 0.571 CB 1.320 11 residues pruned to eliminate duplicates Z: 11 19.460 2.145 0.439 0.845 1.000 0.800 CA 1.482 11 residues pruned to eliminate duplicates Z: 17 35.664 2.030 1.166 0.907 1.000 0.688 CA 1.441 14 residues pruned to eliminate duplicates Z: 16 29.125 2.166 0.734 0.865 1.000 0.800 CA 1.467 16 residues pruned to eliminate duplicates Z: 9 22.200 2.183 0.845 0.783 0.875 0.500 CB 1.736 10 residues pruned to eliminate duplicates Z: 32 25.081 2.000 0.489 0.553 0.903 0.677 CB 1.590 32 residues pruned to eliminate duplicates Z: 15 23.145 2.157 0.408 0.840 1.000 0.857 CA 1.520 15 residues pruned to eliminate duplicates Z: 16 22.129 1.976 0.564 0.815 1.000 0.600 CB 1.406 15 residues pruned to eliminate duplicates Z: 7 8.783 2.145 0.298 0.885 0.833 0.667 CB 1.116 Z: 10 20.697 2.118 0.389 0.889 1.000 1.000 CA 1.687 11 residues pruned to eliminate duplicates Z: 15 15.393 1.860 0.586 0.811 0.929 0.643 CA 1.146 14 residues pruned to eliminate duplicates Z: 9 12.368 1.939 0.107 0.847 1.000 0.875 CA 1.512 9 residues pruned to eliminate duplicates Z: 33 28.481 2.049 0.391 0.659 0.906 0.688 CB 1.681 35 residues pruned to eliminate duplicates Z: 49 47.858 2.203 0.774 0.677 0.938 0.729 CB 1.603 47 residues pruned to eliminate duplicates Z: 14 27.139 2.193 0.714 0.903 1.000 0.846 CA 1.428 14 residues pruned to eliminate duplicates Z: 34 21.597 1.941 0.498 0.487 0.909 0.545 CB 1.441 37 residues pruned to eliminate duplicates Z: 13 5.337 1.585 0.414 0.384 0.917 0.750 CB 0.848 Z: 8 10.209 2.042 0.357 0.878 0.857 0.429 CB 1.179 8 residues pruned to eliminate duplicates Z: 18 24.778 2.163 0.779 0.897 0.941 0.765 CB 1.188 18 residues pruned to eliminate duplicates Z: 8 12.970 2.138 0.457 0.685 0.857 0.571 CA 1.549 9 residues pruned to eliminate duplicates Z: 12 29.163 2.160 0.834 0.901 1.000 0.455 CA 1.584 13 residues pruned to eliminate duplicates Z: 9 9.149 1.881 0.195 0.635 0.875 0.500 CB 1.450 9 residues pruned to eliminate duplicates Z: 6 4.185 1.634 0.132 0.660 0.800 0.600 CB 1.090 Z: 18 29.502 2.177 1.037 0.875 0.882 0.412 CB 1.331 18 residues pruned to eliminate duplicates Z: 14 24.333 2.039 0.554 0.868 1.000 0.692 CB 1.557 14 residues pruned to eliminate duplicates Z: 17 18.983 2.077 0.412 0.629 0.875 0.688 CB 1.639 17 residues pruned to eliminate duplicates Z: 18 24.937 2.124 0.560 0.869 0.941 0.882 CA 1.416 18 residues pruned to eliminate duplicates Z: 29 27.274 2.076 0.621 0.581 0.857 0.536 CB 1.653 29 residues pruned to eliminate duplicates Z: 15 23.913 2.171 0.533 0.889 1.000 0.643 CA 1.383 15 residues pruned to eliminate duplicates Z: 7 5.698 1.980 -0.323 0.734 1.000 0.833 CB 1.407 Z: 9 11.728 2.124 -0.184 0.912 1.000 1.000 CA 1.695 9 residues pruned to eliminate duplicates Z: 17 25.842 2.181 0.924 0.846 0.938 0.625 CB 1.221 17 residues pruned to eliminate duplicates Z: 9 8.689 1.680 0.459 0.687 0.875 0.625 N 1.206 8 residues pruned to eliminate duplicates Z: 8 18.600 2.288 0.352 0.891 1.000 0.571 CB 1.634 8 residues pruned to eliminate duplicates Z: 12 16.538 2.061 0.174 0.795 1.000 0.818 CA 1.591 12 residues pruned to eliminate duplicates Z: 18 31.182 2.190 0.765 0.888 1.000 0.882 CB 1.410 18 residues pruned to eliminate duplicates Z: 9 14.918 2.057 0.581 0.874 1.000 0.625 CB 1.180 9 residues pruned to eliminate duplicates Z: 18 28.553 2.142 0.959 0.868 0.941 0.706 CB 1.282 18 residues pruned to eliminate duplicates Z: 9 8.624 1.626 0.736 0.590 0.875 0.500 N 1.132 9 residues pruned to eliminate duplicates Z: 16 21.958 1.916 0.659 0.776 1.000 0.600 CA 1.397 16 residues pruned to eliminate duplicates Z: 18 6.825 1.805 0.270 0.280 0.941 0.529 CB 0.984 Z: 8 10.660 1.710 0.799 0.708 0.857 0.286 CA 1.265 Z: 14 27.397 2.074 0.673 0.906 1.000 0.692 CB 1.558 15 residues pruned to eliminate duplicates Z: 12 18.616 2.168 0.357 0.863 0.909 0.818 CA 1.539 12 residues pruned to eliminate duplicates Z: 13 15.675 2.020 0.473 0.806 0.917 0.833 CA 1.270 13 residues pruned to eliminate duplicates Z: 11 22.517 2.120 0.693 0.820 1.000 0.800 CA 1.504 11 residues pruned to eliminate duplicates Z: 18 32.000 2.165 1.140 0.857 0.941 0.529 CB 1.312 18 residues pruned to eliminate duplicates Z: 23 27.475 2.124 0.620 0.572 0.864 0.682 CA 1.838 23 residues pruned to eliminate duplicates Z: 17 34.026 2.233 1.135 0.885 0.938 0.812 CB 1.374 17 residues pruned to eliminate duplicates Z: 8 9.603 2.054 0.295 0.664 0.857 0.429 CA 1.369 8 residues pruned to eliminate duplicates Z: 8 16.720 2.168 0.621 0.860 0.857 0.571 CA 1.543 8 residues pruned to eliminate duplicates Z: 7 8.047 1.748 0.423 0.656 0.833 0.833 CB 1.372 6 residues pruned to eliminate duplicates Z: 48 28.418 1.998 0.440 0.544 0.957 0.617 CB 1.440 39 residues pruned to eliminate duplicates Z: 6 6.006 1.770 0.088 0.686 1.000 0.600 CB 1.176 6 residues pruned to eliminate duplicates Z: 23 15.730 1.831 0.492 0.494 0.864 0.545 CB 1.429 23 residues pruned to eliminate duplicates Z: 16 34.274 2.188 1.042 0.864 0.933 0.733 CB 1.556 16 residues pruned to eliminate duplicates Z: 6 6.415 2.013 0.226 0.544 1.000 0.600 CB 1.113 Z: 7 5.421 1.796 0.778 0.744 0.833 0.667 CB 0.669 7 residues pruned to eliminate duplicates Z: 36 25.505 1.925 0.682 0.541 0.971 0.686 CB 1.317 42 residues pruned to eliminate duplicates Z: 38 20.367 1.943 0.553 0.477 0.919 0.595 CB 1.236 38 residues pruned to eliminate duplicates Z: 12 17.974 2.112 0.590 0.848 1.000 0.909 CA 1.197 12 residues pruned to eliminate duplicates Z: 9 5.068 1.859 0.104 0.476 0.750 0.625 CB 1.192 Z: 12 14.813 1.989 0.388 0.855 1.000 0.818 CA 1.194 12 residues pruned to eliminate duplicates Z: 6 8.826 1.823 0.847 0.763 1.000 0.800 CB 0.928 Z: 11 16.546 2.085 0.260 0.861 1.000 0.900 N 1.463 11 residues pruned to eliminate duplicates Z: 8 5.107 1.656 0.079 0.725 0.857 0.857 CB 1.029 8 residues pruned to eliminate duplicates Z: 11 15.578 1.884 0.335 0.866 1.000 0.700 CB 1.435 8 residues pruned to eliminate duplicates Z: 9 12.127 1.640 0.825 0.889 1.000 0.750 CA 1.031 Z: 9 13.932 2.108 0.388 0.837 0.875 0.875 N 1.439 9 residues pruned to eliminate duplicates Z: 12 24.554 2.034 0.786 0.862 1.000 0.909 CA 1.496 12 residues pruned to eliminate duplicates Z: 11 12.650 1.929 0.292 0.856 1.000 0.700 CB 1.184 10 residues pruned to eliminate duplicates Z: 10 4.785 1.783 0.131 0.457 0.778 0.556 CB 1.062 10 residues pruned to eliminate duplicates Z: 13 5.935 1.886 0.270 0.319 0.917 0.583 CB 0.953 13 residues pruned to eliminate duplicates Z: 12 24.649 2.035 0.676 0.894 1.000 0.727 CA 1.563 12 residues pruned to eliminate duplicates Z: 14 31.962 2.222 0.886 0.881 1.000 0.769 CA 1.532 14 residues pruned to eliminate duplicates Z: 13 21.142 1.897 0.644 0.864 1.000 0.750 CB 1.435 11 residues pruned to eliminate duplicates Z: 8 12.495 1.644 0.660 0.848 1.000 0.857 N 1.284 8 residues pruned to eliminate duplicates Z: 13 21.134 2.099 0.428 0.838 1.000 0.750 CA 1.521 13 residues pruned to eliminate duplicates Z: 17 22.333 2.176 0.572 0.837 0.938 0.688 CB 1.302 17 residues pruned to eliminate duplicates Z: 15 17.454 2.022 0.536 0.774 0.857 0.500 CA 1.376 14 residues pruned to eliminate duplicates Z: 7 7.360 1.955 0.251 0.551 0.833 0.333 CA 1.403 Z: 6 7.555 1.867 0.316 0.846 0.800 0.800 CA 1.278 6 residues pruned to eliminate duplicates Z: 10 7.475 1.807 0.363 0.552 0.778 0.778 CB 1.237 10 residues pruned to eliminate duplicates Z: 11 4.262 1.839 0.155 0.327 0.900 0.800 CB 0.852 11 residues pruned to eliminate duplicates Z: 12 17.002 1.825 0.618 0.756 1.000 0.636 CA 1.383 12 residues pruned to eliminate duplicates Z: 13 8.130 1.848 0.222 0.340 0.833 0.667 CB 1.485 9 residues pruned to eliminate duplicates Z: 18 6.853 1.854 0.137 0.201 0.706 0.471 CB 1.593 15 residues pruned to eliminate duplicates Z: 14 20.468 2.111 0.589 0.884 0.923 0.538 CB 1.324 14 residues pruned to eliminate duplicates Z: 26 35.015 2.236 0.772 0.720 1.000 0.680 CB 1.449 26 residues pruned to eliminate duplicates Z: 37 21.786 1.867 0.465 0.505 0.889 0.472 CB 1.486 37 residues pruned to eliminate duplicates Z: 16 25.561 2.092 0.717 0.883 1.000 0.800 CA 1.329 16 residues pruned to eliminate duplicates Z: 16 26.078 1.950 0.855 0.892 0.933 0.867 CA 1.433 16 residues pruned to eliminate duplicates Z: 27 13.693 1.803 0.336 0.399 0.846 0.423 N 1.465 25 residues pruned to eliminate duplicates Z: 39 18.031 1.892 0.466 0.441 0.842 0.553 CB 1.331 30 residues pruned to eliminate duplicates Z: 27 15.410 1.953 0.478 0.435 0.731 0.500 N 1.532 27 residues pruned to eliminate duplicates Z: 16 22.423 1.928 0.578 0.835 1.000 0.733 CB 1.425 16 residues pruned to eliminate duplicates Z: 6 2.916 1.447 0.552 0.446 0.800 0.400 CB 0.768 Z: 28 10.919 1.824 0.396 0.327 0.704 0.481 CB 1.419 28 residues pruned to eliminate duplicates Z: 10 17.323 2.198 0.385 0.844 0.889 0.778 CB 1.588 10 residues pruned to eliminate duplicates Z: 12 19.163 2.119 0.643 0.890 0.909 0.818 CA 1.314 12 residues pruned to eliminate duplicates Z: 14 17.454 1.843 0.466 0.786 0.923 0.538 N 1.509 13 residues pruned to eliminate duplicates Z: 6 2.590 1.609 0.402 0.470 0.800 0.400 CB 0.662 Z: 10 15.385 2.077 0.410 0.857 1.000 0.778 CB 1.291 10 residues pruned to eliminate duplicates Z: 9 12.211 2.047 0.220 0.704 0.875 0.500 CA 1.640 8 residues pruned to eliminate duplicates Z: 18 27.039 2.135 0.680 0.881 0.941 0.588 CB 1.406 18 residues pruned to eliminate duplicates Z: 36 24.901 1.988 0.559 0.498 0.943 0.571 CB 1.443 36 residues pruned to eliminate duplicates Z: 25 14.071 1.917 0.289 0.636 0.875 0.625 CB 1.169 25 residues pruned to eliminate duplicates Z: 12 19.455 1.993 0.625 0.869 0.909 0.727 CA 1.456 12 residues pruned to eliminate duplicates 6 1.473 1.347 0.365 0.488 0.800 0.400 CB 0.453 ? 6 1.182 1.513 0.871 0.419 0.800 0.400 CB 0.254 ? Z: 9 8.719 1.575 0.695 0.786 1.000 0.750 CA 0.898 9 residues pruned to eliminate duplicates Z: 16 20.651 2.070 0.531 0.674 0.867 0.733 CA 1.654 19 residues pruned to eliminate duplicates Z: 10 2.076 1.461 0.089 0.496 0.889 0.444 CB 0.491 10 residues pruned to eliminate duplicates Z: 9 6.133 1.913 0.147 0.364 0.875 0.500 CB 1.306 9 residues pruned to eliminate duplicates Z: 18 22.517 2.030 0.778 0.911 1.000 0.824 CB 1.073 18 residues pruned to eliminate duplicates Z: 7 8.807 1.775 0.475 0.835 1.000 1.000 CB 1.029 7 residues pruned to eliminate duplicates Z: 35 22.874 1.939 0.513 0.555 0.882 0.588 CB 1.436 35 residues pruned to eliminate duplicates Z: 8 3.226 1.471 0.048 0.287 1.000 0.857 CB 1.004 8 residues pruned to eliminate duplicates Z: 8 3.128 1.625 0.045 0.417 0.714 0.286 CB 1.062 Z: 28 34.027 2.149 0.867 0.686 0.926 0.593 CB 1.485 28 residues pruned to eliminate duplicates Z: 6 2.813 1.521 0.053 0.763 0.800 0.600 CB 0.777 Z: 7 2.438 1.499 0.157 0.321 0.667 0.333 CB 1.049 Z: 11 17.993 1.989 0.600 0.805 1.000 0.400 CB 1.370 11 residues pruned to eliminate duplicates Z: 6 9.134 2.079 0.099 0.847 1.000 1.000 CA 1.328 6 residues pruned to eliminate duplicates Z: 9 2.147 1.521 -0.089 0.308 1.000 0.625 CB 0.678 9 residues pruned to eliminate duplicates Z: 18 32.819 2.214 1.043 0.869 0.882 0.529 CB 1.457 18 residues pruned to eliminate duplicates Z: 18 8.900 1.675 0.321 0.382 0.882 0.471 CA 1.254 7 residues pruned to eliminate duplicates Z: 14 4.921 1.748 0.364 0.324 0.923 0.692 CB 0.753 14 residues pruned to eliminate duplicates Z: 10 16.528 2.028 0.777 0.801 0.889 0.778 N 1.321 10 residues pruned to eliminate duplicates Z: 8 5.819 1.691 0.483 0.483 0.857 0.571 CB 1.041 6 residues pruned to eliminate duplicates Z: 10 21.644 2.127 0.587 0.868 1.000 0.889 CB 1.563 12 residues pruned to eliminate duplicates Z: 63 51.574 2.177 0.617 0.648 0.968 0.661 CB 1.674 64 residues pruned to eliminate duplicates Z: 23 20.753 1.845 0.835 0.629 0.864 0.682 CB 1.341 23 residues pruned to eliminate duplicates Z: 25 10.230 1.553 0.442 0.403 0.792 0.417 N 1.304 Z: 11 20.803 2.127 0.246 0.898 1.000 0.900 CA 1.776 11 residues pruned to eliminate duplicates Z: 10 23.762 2.201 0.513 0.861 1.000 0.778 CB 1.747 10 residues pruned to eliminate duplicates Z: 6 4.015 1.428 0.436 0.432 0.800 0.400 N 1.174 Z: 35 24.139 1.989 0.515 0.536 0.912 0.618 CB 1.454 35 residues pruned to eliminate duplicates Z: 16 34.058 2.265 0.997 0.915 1.000 0.867 CB 1.373 16 residues pruned to eliminate duplicates Z: 13 17.605 1.853 0.627 0.738 1.000 0.667 CB 1.362 13 residues pruned to eliminate duplicates Z: 33 26.588 2.033 0.437 0.570 1.000 0.719 CB 1.503 33 residues pruned to eliminate duplicates Z: 10 17.340 2.107 0.561 0.882 1.000 0.444 CB 1.272 10 residues pruned to eliminate duplicates Z: 10 20.560 2.070 0.828 0.918 1.000 0.556 CB 1.277 9 residues pruned to eliminate duplicates Z: 16 17.177 2.016 0.403 0.880 1.000 0.867 CA 1.136 16 residues pruned to eliminate duplicates Z: 34 22.579 1.977 0.449 0.593 0.970 0.606 CB 1.294 34 residues pruned to eliminate duplicates Z: 60 31.393 2.032 0.472 0.533 0.898 0.610 CB 1.472 60 residues pruned to eliminate duplicates Z: 19 31.455 2.183 0.808 0.780 1.000 0.778 CA 1.468 31 residues pruned to eliminate duplicates Z: 8 2.874 1.473 0.303 0.304 0.857 0.429 N 0.821 Z: 9 11.573 1.742 0.486 0.813 1.000 0.500 N 1.204 9 residues pruned to eliminate duplicates Z: 6 3.632 1.368 1.028 0.494 0.800 0.600 CB 0.737 Z: 10 22.602 2.119 0.605 0.818 1.000 0.667 CA 1.680 10 residues pruned to eliminate duplicates Z: 7 9.799 1.809 0.492 0.612 1.000 0.833 CB 1.334 13 residues pruned to eliminate duplicates Z: 22 27.694 2.140 0.581 0.768 0.905 0.571 CA 1.556 23 residues pruned to eliminate duplicates Z: 10 9.672 1.836 0.203 0.812 0.889 0.667 CB 1.252 10 residues pruned to eliminate duplicates Z: 7 4.681 1.396 0.455 0.489 1.000 0.667 CB 0.952 Z: 10 5.537 1.772 0.241 0.601 0.889 0.778 CB 0.858 10 residues pruned to eliminate duplicates Z: 6 8.381 1.844 0.057 0.766 1.000 1.000 N 1.519 Z: 10 23.968 2.200 0.467 0.879 1.000 1.000 N 1.795 10 residues pruned to eliminate duplicates Z: 11 20.148 2.116 0.678 0.818 0.900 0.700 CA 1.513 11 residues pruned to eliminate duplicates Z: 6 4.552 1.837 0.316 0.589 0.800 0.800 CB 0.967 Z: 15 25.582 1.985 0.896 0.814 1.000 0.786 CB 1.382 15 residues pruned to eliminate duplicates Z: 7 2.809 1.748 -0.075 0.588 0.833 0.833 CB 0.782 Z: 7 7.613 1.743 0.739 0.637 1.000 0.833 CB 0.902 7 residues pruned to eliminate duplicates Z: 19 17.969 1.868 1.055 0.593 0.944 0.444 CB 1.069 19 residues pruned to eliminate duplicates Z: 9 4.620 1.717 -0.032 0.397 0.875 0.500 CB 1.252 8 residues pruned to eliminate duplicates 6 1.699 1.542 0.084 0.285 0.600 0.600 CA 0.965 ? Z: 9 14.787 2.154 0.403 0.887 1.000 0.750 CB 1.247 9 residues pruned to eliminate duplicates Z: 16 6.616 1.803 0.356 0.413 0.867 0.600 CB 0.882 19 residues pruned to eliminate duplicates Z: 18 19.408 1.962 0.486 0.870 1.000 0.765 CB 1.178 18 residues pruned to eliminate duplicates Z: 9 15.917 2.156 0.441 0.910 1.000 1.000 CB 1.285 9 residues pruned to eliminate duplicates Z: 10 15.862 1.854 0.754 0.839 1.000 0.778 CB 1.214 10 residues pruned to eliminate duplicates Z: 29 30.963 2.079 0.906 0.715 0.929 0.679 CB 1.309 29 residues pruned to eliminate duplicates Z: 8 2.260 1.353 0.593 0.320 0.571 0.286 CB 0.845 8 residues pruned to eliminate duplicates Z: 12 4.069 1.601 0.588 0.417 0.636 0.545 CB 0.827 Z: 12 13.102 2.029 0.424 0.549 1.000 0.636 CB 1.304 12 residues pruned to eliminate duplicates Z: 8 6.613 1.677 -0.082 0.741 1.000 0.857 CB 1.309 8 residues pruned to eliminate duplicates Z: 14 32.266 2.057 1.026 0.888 1.000 0.769 CA 1.547 15 residues pruned to eliminate duplicates Z: 8 13.911 1.750 0.824 0.802 1.000 0.571 CA 1.265 8 residues pruned to eliminate duplicates 6 1.345 1.326 0.561 0.290 0.400 0.400 N 0.920 ? Z: 6 2.505 1.467 -0.075 0.495 0.800 0.400 CB 1.037 Z: 9 17.331 2.098 0.912 0.852 1.000 0.750 CB 1.130 9 residues pruned to eliminate duplicates Z: 7 2.005 1.488 0.321 0.249 0.833 0.333 CB 0.667 Z: 7 3.977 1.522 0.355 0.323 0.833 0.333 N 1.148 Z: 11 5.375 1.513 0.686 0.268 0.800 0.500 CB 1.084 Z: 7 5.241 1.524 0.377 0.497 0.833 0.167 CB 1.227 Z: 6 2.617 1.443 0.490 0.295 0.800 0.400 CA 0.856 Z: 14 20.689 2.096 0.620 0.927 1.000 1.000 CA 1.184 14 residues pruned to eliminate duplicates Z: 15 6.444 1.561 0.387 0.513 0.786 0.429 CB 1.000 12 residues pruned to eliminate duplicates Z: 9 30.706 2.267 1.211 0.846 1.000 0.750 CA 1.609 9 residues pruned to eliminate duplicates Z: 6 2.491 1.515 0.028 0.617 0.600 0.400 O 1.066 Z: 12 5.626 1.723 0.061 0.465 0.909 0.545 CB 1.059 8 residues pruned to eliminate duplicates Z: 12 18.355 1.994 0.734 0.660 0.909 0.818 CA 1.518 12 residues pruned to eliminate duplicates 6 1.379 1.332 0.208 0.285 0.800 0.600 CB 0.611 ? Z: 6 5.419 1.809 0.385 0.663 0.800 0.600 CB 1.040 6 residues pruned to eliminate duplicates Z: 6 4.655 1.472 0.287 0.493 1.000 0.400 CB 1.107 6 residues pruned to eliminate duplicates Z: 7 2.384 1.399 0.013 0.563 0.833 0.333 CB 0.775 Z: 10 5.008 1.535 0.458 0.319 0.778 0.444 CB 1.170 Z: 12 3.719 1.541 0.326 0.243 0.727 0.364 CB 1.016 Z: 10 5.467 1.513 0.401 0.405 0.889 0.556 CA 1.069 10 residues pruned to eliminate duplicates Z: 10 4.712 1.887 0.283 0.292 0.778 0.556 CB 1.053 10 residues pruned to eliminate duplicates Z: 8 3.197 1.750 0.036 0.506 0.857 0.714 CB 0.772 Z: 11 2.859 1.522 0.114 0.292 0.800 0.300 CB 0.841 Z: 13 8.130 1.831 0.495 0.555 0.833 0.583 CB 0.975 13 residues pruned to eliminate duplicates Z: 9 7.293 1.797 0.407 0.532 0.750 0.500 CB 1.317 9 residues pruned to eliminate duplicates Z: 6 6.682 1.664 0.507 0.480 1.000 0.800 CB 1.216 6 residues pruned to eliminate duplicates 8 1.567 1.325 0.710 0.204 0.429 0.429 N 0.866 ? Z: 16 8.450 1.505 0.669 0.467 0.800 0.600 CB 1.124 Z: 8 5.813 1.523 0.382 0.679 0.857 0.857 CA 1.033 6 1.239 1.278 0.313 0.299 0.800 0.400 N 0.516 ? Using tripeptides from previous cycle as seeds Z: 11 13.759 1.990 0.496 0.685 1.000 0.300 CB 1.233 11 residues pruned to eliminate duplicates Z: 9 15.512 2.143 0.500 0.766 0.875 0.625 CB 1.541 9 residues pruned to eliminate duplicates Z: 9 13.912 2.062 0.261 0.767 1.000 0.500 CA 1.493 9 residues pruned to eliminate duplicates Z: 11 18.269 2.095 0.668 0.797 1.000 0.700 CB 1.274 11 residues pruned to eliminate duplicates Z: 13 15.434 1.957 0.761 0.704 1.000 0.667 CB 1.074 13 residues pruned to eliminate duplicates Z: 11 14.401 2.084 0.595 0.805 0.900 0.800 CB 1.167 11 residues pruned to eliminate duplicates Z: 10 16.036 2.067 0.735 0.803 0.889 0.778 CB 1.287 10 residues pruned to eliminate duplicates Z: 11 18.161 2.032 0.899 0.830 0.900 0.800 CB 1.242 11 residues pruned to eliminate duplicates Z: 12 14.125 1.934 0.719 0.822 0.909 0.818 CB 1.066 12 residues pruned to eliminate duplicates Z: 8 8.496 1.787 0.153 0.625 1.000 0.714 CB 1.385 6 residues pruned to eliminate duplicates Z: 6 2.478 1.400 0.643 0.432 1.000 1.000 CA 0.516 6 residues pruned to eliminate duplicates Z: 7 8.294 1.927 0.379 0.585 0.833 0.833 CA 1.410 18 residues pruned to eliminate duplicates Z: 6 2.702 1.427 0.539 0.507 0.800 0.400 CB 0.683 Z: 7 4.930 1.428 0.341 0.793 1.000 0.500 CA 0.813 6 residues pruned to eliminate duplicates Z: 7 9.052 1.710 0.607 0.839 0.833 0.833 CA 1.205 7 residues pruned to eliminate duplicates Z: 10 10.654 1.737 0.750 0.665 0.889 0.444 CB 1.128 20 residues pruned to eliminate duplicates Z: 9 8.060 1.738 0.452 0.748 0.875 0.250 CA 1.034 9 residues pruned to eliminate duplicates Z: 9 10.978 1.834 0.566 0.766 0.875 0.750 CB 1.219 9 residues pruned to eliminate duplicates Z: 10 11.142 1.659 0.884 0.786 0.889 0.556 CA 1.040 10 residues pruned to eliminate duplicates Z: 11 10.925 1.656 0.658 0.787 1.000 0.800 CA 0.978 11 residues pruned to eliminate duplicates Z: 9 11.847 1.664 0.748 0.649 1.000 0.625 CA 1.254 9 residues pruned to eliminate duplicates Z: 7 4.193 1.418 0.399 0.354 1.000 0.667 N 1.010 Z: 10 15.788 1.974 0.391 0.695 1.000 0.556 N 1.603 15 residues pruned to eliminate duplicates Z: 10 13.459 2.009 0.456 0.598 0.889 0.778 CA 1.572 10 residues pruned to eliminate duplicates Z: 11 20.450 2.031 0.613 0.700 1.000 0.500 CB 1.646 11 residues pruned to eliminate duplicates Z: 9 13.457 2.051 0.606 0.646 0.750 0.625 CB 1.680 9 residues pruned to eliminate duplicates Z: 12 17.028 1.979 0.636 0.622 0.909 0.727 N 1.554 12 residues pruned to eliminate duplicates Z: 9 18.186 1.915 0.770 0.789 1.000 0.625 CA 1.472 9 residues pruned to eliminate duplicates Z: 11 15.999 2.013 0.429 0.729 0.900 0.700 CA 1.591 11 residues pruned to eliminate duplicates Z: 13 13.812 1.829 0.592 0.582 0.917 0.583 N 1.381 13 residues pruned to eliminate duplicates 6 1.844 1.479 0.491 0.159 0.600 0.200 CA 0.946 ? Z: 18 6.030 1.798 0.128 0.277 0.824 0.647 CB 1.127 18 residues pruned to eliminate duplicates Z: 12 6.514 1.876 0.181 0.340 1.000 0.727 CB 1.056 12 residues pruned to eliminate duplicates Z: 12 5.494 1.899 0.020 0.310 0.909 0.636 CB 1.162 12 residues pruned to eliminate duplicates Z: 13 5.984 1.842 0.193 0.338 0.917 0.583 CB 1.024 13 residues pruned to eliminate duplicates Z: 18 6.937 1.855 0.360 0.257 0.882 0.529 CB 0.999 16 residues pruned to eliminate duplicates Z: 8 5.195 1.545 0.586 0.576 0.714 0.286 CB 1.043 8 residues pruned to eliminate duplicates Z: 12 5.761 1.680 0.371 0.332 0.909 0.545 CB 0.997 12 residues pruned to eliminate duplicates Z: 19 39.537 2.277 0.992 0.813 1.000 0.611 CB 1.566 19 residues pruned to eliminate duplicates Z: 27 31.727 2.253 0.710 0.667 0.923 0.615 CB 1.499 27 residues pruned to eliminate duplicates Z: 27 31.537 2.146 0.751 0.710 0.962 0.692 CB 1.415 27 residues pruned to eliminate duplicates Z: 26 34.220 2.228 0.901 0.682 0.960 0.600 CB 1.425 26 residues pruned to eliminate duplicates Z: 48 48.480 2.237 0.746 0.693 0.957 0.681 CB 1.586 48 residues pruned to eliminate duplicates Z: 52 52.328 2.199 0.763 0.670 0.980 0.725 CB 1.647 52 residues pruned to eliminate duplicates Z: 26 38.334 2.258 0.898 0.719 1.000 0.680 CB 1.467 26 residues pruned to eliminate duplicates Z: 50 46.831 2.177 0.746 0.656 0.939 0.653 CB 1.621 50 residues pruned to eliminate duplicates Z: 28 35.450 2.201 0.913 0.667 0.963 0.667 CB 1.442 28 residues pruned to eliminate duplicates Z: 46 49.841 2.235 0.766 0.688 0.956 0.689 CB 1.657 46 residues pruned to eliminate duplicates Z: 26 36.587 2.252 0.773 0.709 1.000 0.720 CB 1.516 26 residues pruned to eliminate duplicates Z: 26 37.746 2.241 0.857 0.753 0.960 0.720 CB 1.508 26 residues pruned to eliminate duplicates Z: 27 33.583 2.223 0.812 0.723 0.962 0.654 CB 1.391 27 residues pruned to eliminate duplicates Z: 26 37.083 2.267 0.864 0.707 1.000 0.680 CB 1.454 26 residues pruned to eliminate duplicates Z: 26 36.799 2.235 0.923 0.705 0.960 0.760 CB 1.481 26 residues pruned to eliminate duplicates Z: 48 43.810 2.230 0.654 0.673 0.936 0.702 CB 1.578 48 residues pruned to eliminate duplicates Z: 54 42.443 2.139 0.787 0.661 0.906 0.623 CB 1.451 54 residues pruned to eliminate duplicates Z: 29 30.226 2.165 0.825 0.605 0.964 0.536 CB 1.356 29 residues pruned to eliminate duplicates Z: 53 44.205 2.168 0.725 0.639 0.923 0.654 CB 1.559 53 residues pruned to eliminate duplicates Z: 35 44.441 2.196 0.878 0.713 0.912 0.588 CB 1.671 35 residues pruned to eliminate duplicates Z: 39 33.511 2.117 0.510 0.616 0.895 0.658 N 1.704 39 residues pruned to eliminate duplicates Z: 50 44.517 2.209 0.727 0.635 0.918 0.612 CB 1.599 50 residues pruned to eliminate duplicates Z: 45 28.974 1.983 0.561 0.591 0.864 0.591 N 1.498 45 residues pruned to eliminate duplicates Z: 27 27.705 2.135 0.566 0.606 0.885 0.654 CB 1.661 27 residues pruned to eliminate duplicates Z: 36 32.137 2.109 0.415 0.654 0.914 0.686 CA 1.725 36 residues pruned to eliminate duplicates Z: 35 34.709 2.163 0.462 0.703 0.882 0.765 CA 1.773 35 residues pruned to eliminate duplicates Z: 48 47.906 2.221 0.667 0.663 0.957 0.723 CA 1.696 48 residues pruned to eliminate duplicates Z: 47 50.078 2.231 0.808 0.684 0.957 0.630 CB 1.616 47 residues pruned to eliminate duplicates Z: 21 31.730 2.251 0.586 0.685 0.950 0.750 CA 1.766 21 residues pruned to eliminate duplicates Z: 24 31.902 2.222 0.612 0.664 0.913 0.739 CA 1.749 24 residues pruned to eliminate duplicates Z: 40 34.199 2.141 0.481 0.612 0.897 0.692 CB 1.730 40 residues pruned to eliminate duplicates Z: 12 21.404 2.127 0.630 0.862 1.000 0.727 CA 1.366 12 residues pruned to eliminate duplicates Z: 40 32.229 2.088 0.399 0.622 0.923 0.641 CA 1.705 40 residues pruned to eliminate duplicates Z: 26 25.932 2.102 0.559 0.580 0.880 0.640 CB 1.665 26 residues pruned to eliminate duplicates Z: 50 46.309 2.233 0.698 0.633 0.939 0.592 CB 1.640 50 residues pruned to eliminate duplicates Z: 37 31.601 2.122 0.371 0.661 0.889 0.694 CA 1.755 37 residues pruned to eliminate duplicates Z: 35 33.331 2.147 0.524 0.642 0.912 0.765 CB 1.677 35 residues pruned to eliminate duplicates Z: 42 33.536 2.067 0.587 0.588 0.878 0.659 CB 1.672 42 residues pruned to eliminate duplicates Z: 30 31.016 2.127 0.635 0.570 0.931 0.655 N 1.663 30 residues pruned to eliminate duplicates Z: 37 35.082 2.125 0.463 0.691 0.917 0.694 CA 1.723 37 residues pruned to eliminate duplicates Z: 54 43.946 2.208 0.606 0.629 0.925 0.642 CB 1.631 54 residues pruned to eliminate duplicates Z: 33 41.722 2.248 0.561 0.711 0.938 0.781 CB 1.852 33 residues pruned to eliminate duplicates Z: 34 25.545 2.100 0.473 0.520 0.879 0.606 CA 1.603 34 residues pruned to eliminate duplicates Z: 36 29.757 2.176 0.317 0.631 0.914 0.714 CA 1.696 36 residues pruned to eliminate duplicates Z: 15 11.525 2.078 -0.050 0.700 0.857 0.643 CB 1.518 15 residues pruned to eliminate duplicates Z: 9 17.593 2.252 0.223 0.893 0.875 0.875 N 1.854 9 residues pruned to eliminate duplicates Z: 9 16.655 2.305 0.024 0.860 1.000 0.875 CB 1.834 9 residues pruned to eliminate duplicates Z: 39 31.389 2.128 0.382 0.617 0.895 0.684 CB 1.733 39 residues pruned to eliminate duplicates Z: 10 14.930 2.171 0.007 0.843 1.000 0.889 N 1.695 10 residues pruned to eliminate duplicates Z: 11 18.174 2.112 0.555 0.737 0.800 0.500 CB 1.767 11 residues pruned to eliminate duplicates Z: 14 15.488 2.139 0.385 0.662 0.923 0.615 CB 1.352 14 residues pruned to eliminate duplicates Z: 16 18.069 2.063 0.380 0.612 0.933 0.667 CB 1.579 16 residues pruned to eliminate duplicates Z: 36 34.163 2.185 0.459 0.651 0.886 0.686 CA 1.777 36 residues pruned to eliminate duplicates Z: 7 4.816 1.744 0.789 0.250 0.833 0.500 CB 1.008 Z: 16 13.122 1.610 0.741 0.652 0.933 0.600 CB 1.125 19 residues pruned to eliminate duplicates Z: 11 18.540 1.935 0.450 0.854 1.000 0.800 CA 1.543 11 residues pruned to eliminate duplicates Z: 13 6.083 1.829 0.450 0.393 0.667 0.250 CB 1.113 13 residues pruned to eliminate duplicates Z: 12 8.697 1.733 0.516 0.467 0.909 0.545 CB 1.136 12 residues pruned to eliminate duplicates Z: 13 8.282 1.828 0.494 0.487 0.750 0.333 CB 1.183 13 residues pruned to eliminate duplicates Z: 11 17.971 1.968 0.650 0.806 0.900 0.700 CB 1.490 11 residues pruned to eliminate duplicates Z: 17 13.611 1.790 0.653 0.562 0.812 0.500 CB 1.333 17 residues pruned to eliminate duplicates Z: 19 12.865 1.744 0.637 0.512 0.889 0.500 CB 1.180 19 residues pruned to eliminate duplicates Z: 13 15.391 1.852 0.712 0.750 0.833 0.583 CB 1.346 13 residues pruned to eliminate duplicates Z: 18 14.081 1.747 0.709 0.494 0.941 0.471 CB 1.223 18 residues pruned to eliminate duplicates Z: 14 16.701 1.832 0.728 0.719 0.923 0.538 CB 1.301 14 residues pruned to eliminate duplicates Z: 19 16.072 1.769 0.770 0.541 0.833 0.556 CB 1.395 19 residues pruned to eliminate duplicates Z: 15 12.134 1.919 0.560 0.394 0.857 0.429 CA 1.413 15 residues pruned to eliminate duplicates Z: 61 34.058 2.031 0.494 0.515 0.967 0.583 CB 1.477 62 residues pruned to eliminate duplicates Z: 9 6.982 1.696 0.579 0.504 0.875 0.500 CB 1.049 15 residues pruned to eliminate duplicates Z: 20 22.537 2.056 0.804 0.608 0.842 0.632 CB 1.494 20 residues pruned to eliminate duplicates Z: 15 13.806 1.953 0.634 0.511 0.857 0.500 CA 1.333 15 residues pruned to eliminate duplicates Z: 38 25.750 1.989 0.533 0.534 0.973 0.541 CB 1.381 38 residues pruned to eliminate duplicates Z: 32 23.049 1.919 0.696 0.468 0.871 0.548 CB 1.509 32 residues pruned to eliminate duplicates Z: 36 23.957 1.997 0.521 0.485 0.943 0.600 CB 1.436 36 residues pruned to eliminate duplicates Z: 61 32.374 2.002 0.514 0.509 0.917 0.533 CB 1.490 61 residues pruned to eliminate duplicates Z: 17 16.220 2.038 0.372 0.604 1.000 0.625 CB 1.314 17 residues pruned to eliminate duplicates Z: 21 16.512 2.013 0.425 0.517 0.950 0.650 CB 1.333 21 residues pruned to eliminate duplicates Z: 14 16.042 2.036 0.609 0.577 1.000 0.769 CB 1.261 14 residues pruned to eliminate duplicates Z: 30 20.444 1.922 0.687 0.483 0.862 0.621 CB 1.381 30 residues pruned to eliminate duplicates Z: 38 24.613 1.976 0.699 0.513 0.946 0.514 CB 1.258 47 residues pruned to eliminate duplicates Z: 7 6.260 1.586 0.670 0.459 1.000 0.500 N 1.006 7 residues pruned to eliminate duplicates Z: 32 22.996 2.035 0.546 0.510 0.903 0.548 CB 1.440 33 residues pruned to eliminate duplicates Z: 6 6.077 1.603 0.342 0.478 1.000 1.000 N 1.291 Z: 14 13.377 2.028 0.005 0.729 1.000 0.846 CA 1.482 14 residues pruned to eliminate duplicates Z: 34 28.351 2.035 0.402 0.612 0.970 0.667 CB 1.605 40 residues pruned to eliminate duplicates Z: 35 23.649 2.026 0.433 0.536 0.912 0.618 CB 1.479 35 residues pruned to eliminate duplicates Z: 25 19.560 2.060 0.295 0.605 0.917 0.750 CB 1.478 25 residues pruned to eliminate duplicates Z: 26 17.594 2.010 0.271 0.590 0.920 0.600 CB 1.374 26 residues pruned to eliminate duplicates Z: 25 21.176 2.076 0.288 0.622 0.958 0.750 CB 1.504 25 residues pruned to eliminate duplicates Z: 44 29.664 2.058 0.485 0.529 0.907 0.558 CB 1.587 44 residues pruned to eliminate duplicates Z: 56 31.720 2.000 0.429 0.564 0.927 0.509 CB 1.516 56 residues pruned to eliminate duplicates Z: 34 25.622 2.016 0.402 0.582 0.939 0.576 CB 1.553 34 residues pruned to eliminate duplicates Z: 35 23.824 1.985 0.353 0.569 0.912 0.706 CB 1.561 35 residues pruned to eliminate duplicates Z: 32 26.017 2.067 0.335 0.579 1.000 0.710 CB 1.569 32 residues pruned to eliminate duplicates Z: 37 23.912 1.972 0.387 0.567 0.944 0.639 CB 1.446 37 residues pruned to eliminate duplicates Z: 14 21.978 2.174 0.439 0.653 1.000 0.615 CB 1.689 14 residues pruned to eliminate duplicates Z: 29 25.309 2.063 0.399 0.603 1.000 0.679 CB 1.502 29 residues pruned to eliminate duplicates Z: 30 25.217 2.013 0.517 0.585 0.966 0.724 CB 1.463 30 residues pruned to eliminate duplicates Z: 10 16.656 2.002 0.468 0.731 1.000 0.778 CB 1.535 11 residues pruned to eliminate duplicates Z: 8 17.734 2.190 0.551 0.743 1.000 0.714 CB 1.587 8 residues pruned to eliminate duplicates Z: 13 15.199 1.997 0.474 0.525 1.000 0.833 CB 1.454 13 residues pruned to eliminate duplicates Z: 35 26.206 1.995 0.515 0.524 0.912 0.618 CB 1.592 35 residues pruned to eliminate duplicates Z: 58 33.232 2.045 0.540 0.552 0.912 0.684 CB 1.457 58 residues pruned to eliminate duplicates Z: 15 11.536 1.911 0.538 0.432 0.929 0.429 CB 1.211 15 residues pruned to eliminate duplicates Z: 33 28.543 2.048 0.491 0.600 0.969 0.719 CB 1.551 33 residues pruned to eliminate duplicates Z: 21 32.431 2.180 0.686 0.783 1.000 0.800 CA 1.538 21 residues pruned to eliminate duplicates Z: 6 4.513 1.825 0.752 0.119 1.000 0.400 CA 1.020 6 residues pruned to eliminate duplicates Z: 25 30.330 2.028 0.708 0.670 1.000 0.625 CA 1.528 21 residues pruned to eliminate duplicates Z: 16 23.176 2.085 0.776 0.761 0.933 0.600 CA 1.374 16 residues pruned to eliminate duplicates Z: 21 34.792 2.182 0.784 0.805 1.000 0.800 CA 1.531 21 residues pruned to eliminate duplicates Z: 21 34.822 2.160 0.811 0.803 1.000 0.800 CA 1.528 25 residues pruned to eliminate duplicates Z: 17 31.169 2.029 1.105 0.880 0.938 0.750 CA 1.410 17 residues pruned to eliminate duplicates Z: 21 29.616 2.104 0.918 0.722 0.900 0.550 CA 1.492 21 residues pruned to eliminate duplicates Z: 21 34.315 2.135 0.867 0.811 1.000 0.700 CA 1.468 21 residues pruned to eliminate duplicates Z: 25 28.231 2.025 0.832 0.679 1.000 0.708 CA 1.316 23 residues pruned to eliminate duplicates Z: 15 30.181 2.196 0.877 0.808 0.929 0.500 CA 1.611 15 residues pruned to eliminate duplicates Z: 25 29.169 2.048 0.676 0.705 1.000 0.583 CA 1.439 24 residues pruned to eliminate duplicates Z: 15 33.716 2.182 0.942 0.904 1.000 0.714 CA 1.514 15 residues pruned to eliminate duplicates Z: 22 34.140 2.176 0.769 0.770 1.000 0.714 CA 1.524 22 residues pruned to eliminate duplicates Z: 22 33.680 2.157 0.791 0.753 1.000 0.476 CA 1.518 22 residues pruned to eliminate duplicates Z: 23 32.715 2.069 0.899 0.724 1.000 0.591 CA 1.450 26 residues pruned to eliminate duplicates Z: 16 34.806 2.177 1.121 0.911 1.000 0.533 CA 1.379 16 residues pruned to eliminate duplicates Z: 22 23.008 1.963 0.567 0.715 0.905 0.714 CB 1.484 15 residues pruned to eliminate duplicates Z: 15 26.758 2.051 0.857 0.814 1.000 0.786 CB 1.430 15 residues pruned to eliminate duplicates Z: 20 22.391 2.049 0.727 0.705 0.842 0.684 CB 1.430 20 residues pruned to eliminate duplicates Z: 19 26.548 2.078 0.543 0.734 1.000 0.611 CB 1.582 21 residues pruned to eliminate duplicates Z: 14 27.073 2.083 0.661 0.881 1.000 0.538 CA 1.572 14 residues pruned to eliminate duplicates Z: 13 21.906 2.164 0.737 0.647 0.917 0.750 CA 1.600 13 residues pruned to eliminate duplicates Z: 21 24.355 1.970 0.725 0.660 0.950 0.600 CB 1.455 20 residues pruned to eliminate duplicates Z: 15 20.178 2.023 0.779 0.775 0.857 0.429 CB 1.371 15 residues pruned to eliminate duplicates Z: 19 28.635 2.100 0.833 0.726 0.944 0.556 CB 1.515 19 residues pruned to eliminate duplicates Z: 18 17.109 1.955 0.660 0.507 0.824 0.529 N 1.542 19 residues pruned to eliminate duplicates Z: 10 23.619 2.197 0.896 0.788 1.000 0.889 CA 1.468 10 residues pruned to eliminate duplicates Z: 19 26.645 2.037 0.843 0.716 0.944 0.500 CB 1.457 19 residues pruned to eliminate duplicates Z: 17 27.618 2.012 0.838 0.713 1.000 0.500 CB 1.539 17 residues pruned to eliminate duplicates Z: 20 27.170 2.016 0.729 0.700 1.000 0.632 CB 1.490 20 residues pruned to eliminate duplicates Z: 16 13.192 1.754 0.551 0.656 0.933 0.800 CA 1.161 16 residues pruned to eliminate duplicates Z: 16 21.762 2.034 0.678 0.598 0.933 0.467 CB 1.607 16 residues pruned to eliminate duplicates Z: 19 27.426 2.072 0.812 0.716 0.944 0.667 CB 1.499 19 residues pruned to eliminate duplicates Z: 20 20.894 2.009 0.663 0.690 0.947 0.632 CB 1.273 20 residues pruned to eliminate duplicates Z: 17 21.150 1.998 0.698 0.609 0.938 0.562 CB 1.499 15 residues pruned to eliminate duplicates Z: 6 3.336 1.310 0.250 0.424 1.000 0.600 CB 0.986 5 residues pruned to eliminate duplicates Z: 9 8.516 1.597 0.475 0.533 1.000 0.875 CA 1.238 9 residues pruned to eliminate duplicates Z: 19 14.893 1.843 0.622 0.604 0.889 0.611 CB 1.197 20 residues pruned to eliminate duplicates Z: 8 10.976 1.800 0.524 0.685 1.000 0.429 CA 1.276 8 residues pruned to eliminate duplicates Z: 17 9.015 1.799 0.333 0.450 0.688 0.438 CB 1.440 17 residues pruned to eliminate duplicates Z: 9 5.932 1.693 0.431 0.470 0.750 0.250 CA 1.189 9 residues pruned to eliminate duplicates Z: 15 12.050 1.762 0.606 0.562 0.857 0.571 CA 1.251 15 residues pruned to eliminate duplicates Z: 12 5.675 1.786 0.349 0.441 0.636 0.455 CB 1.187 12 residues pruned to eliminate duplicates Z: 44 19.272 1.901 0.404 0.429 0.791 0.465 CB 1.500 44 residues pruned to eliminate duplicates Z: 11 8.176 1.939 0.333 0.566 0.700 0.500 CB 1.340 11 residues pruned to eliminate duplicates Z: 11 7.756 1.885 0.278 0.566 0.700 0.600 CB 1.365 11 residues pruned to eliminate duplicates Z: 15 7.316 1.872 0.563 0.443 0.643 0.429 CB 1.103 15 residues pruned to eliminate duplicates Z: 26 6.805 1.617 0.255 0.270 0.720 0.440 N 1.209 26 residues pruned to eliminate duplicates Z: 42 22.583 1.969 0.353 0.471 0.878 0.610 CB 1.554 42 residues pruned to eliminate duplicates Z: 28 12.687 1.855 0.298 0.404 0.815 0.519 CB 1.377 28 residues pruned to eliminate duplicates Z: 23 10.315 1.837 0.371 0.337 0.773 0.409 CB 1.351 23 residues pruned to eliminate duplicates Z: 18 7.178 1.800 0.209 0.291 0.706 0.412 N 1.433 18 residues pruned to eliminate duplicates Z: 12 5.064 1.784 0.112 0.231 0.727 0.273 N 1.446 12 residues pruned to eliminate duplicates 6 1.940 1.910 -0.210 0.195 0.600 0.200 N 1.379 ? Z: 12 7.148 1.752 0.613 0.405 0.636 0.545 N 1.324 12 residues pruned to eliminate duplicates Z: 10 4.964 1.816 0.074 0.275 0.778 0.333 N 1.407 10 residues pruned to eliminate duplicates Z: 9 6.122 1.991 0.157 0.335 0.750 0.375 CB 1.500 9 residues pruned to eliminate duplicates Z: 23 13.342 1.871 0.416 0.443 0.773 0.591 CA 1.474 23 residues pruned to eliminate duplicates Z: 23 17.678 1.991 0.327 0.469 0.909 0.545 CA 1.620 23 residues pruned to eliminate duplicates Z: 28 17.801 1.978 0.478 0.396 0.815 0.481 CB 1.606 28 residues pruned to eliminate duplicates Z: 43 19.686 1.926 0.390 0.421 0.810 0.452 CB 1.521 43 residues pruned to eliminate duplicates Z: 15 13.069 1.931 0.365 0.450 1.000 0.357 CB 1.396 15 residues pruned to eliminate duplicates Z: 20 19.623 1.973 0.487 0.559 0.947 0.684 CB 1.529 20 residues pruned to eliminate duplicates Z: 18 14.980 1.986 0.276 0.539 0.941 0.529 CB 1.466 18 residues pruned to eliminate duplicates Z: 17 18.279 2.042 0.316 0.653 1.000 0.812 CA 1.476 17 residues pruned to eliminate duplicates Z: 11 5.948 1.836 0.205 0.264 0.800 0.500 CB 1.391 11 residues pruned to eliminate duplicates Z: 16 18.813 2.124 0.347 0.627 0.933 0.800 CA 1.614 16 residues pruned to eliminate duplicates Z: 17 22.478 2.102 0.563 0.696 0.875 0.625 CB 1.635 17 residues pruned to eliminate duplicates Z: 15 23.723 2.101 0.612 0.769 0.929 0.571 CA 1.588 15 residues pruned to eliminate duplicates Z: 16 23.462 2.073 0.680 0.699 0.933 0.467 CA 1.555 16 residues pruned to eliminate duplicates Z: 10 21.657 2.215 0.991 0.697 0.889 0.333 CB 1.538 10 residues pruned to eliminate duplicates Z: 10 22.496 2.236 0.923 0.690 0.889 0.444 CB 1.649 10 residues pruned to eliminate duplicates Z: 17 13.067 1.977 0.547 0.470 0.812 0.438 CB 1.355 17 residues pruned to eliminate duplicates Z: 17 27.003 2.127 0.775 0.650 0.938 0.562 CB 1.659 17 residues pruned to eliminate duplicates Z: 12 17.390 2.106 0.786 0.562 0.818 0.455 CB 1.605 12 residues pruned to eliminate duplicates Z: 16 25.557 2.118 0.575 0.721 1.000 0.600 CA 1.620 16 residues pruned to eliminate duplicates 299 residues left after pruning, divided into chains as follows: A: 13 B: 8 C: 7 D: 16 E: 11 F: 18 G: 62 H: 18 I: 58 J: 23 K: 21 L: 44 CC for partial structure against native data = 26.36 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.480, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.543, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.607, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.599, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.593, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.591, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.589, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.588, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.586, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2416 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 496 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 27.927 1.963 1.082 0.821 0.900 0.750 CB 1.286 B: 18 26.608 2.175 0.894 0.883 0.941 0.824 CB 1.204 18 residues pruned to eliminate duplicates C: 17 29.971 2.191 0.982 0.888 0.938 0.688 CB 1.326 19 residues pruned to eliminate duplicates D: 17 21.985 2.217 0.595 0.852 0.875 0.625 CB 1.314 17 residues pruned to eliminate duplicates E: 17 30.172 2.214 1.018 0.888 1.000 0.500 CB 1.216 19 residues pruned to eliminate duplicates F: 14 26.549 2.121 0.770 0.877 1.000 0.692 CB 1.425 G: 10 17.857 2.177 0.540 0.921 1.000 1.000 CB 1.250 H: 11 24.226 2.220 0.678 0.826 0.900 0.600 CA 1.723 I: 48 44.070 2.172 0.751 0.638 0.936 0.532 CB 1.587 30 residues pruned to eliminate duplicates J: 11 17.056 2.094 0.348 0.800 0.900 0.400 CA 1.632 K: 24 26.216 2.095 0.568 0.603 1.000 0.565 CB 1.509 L: 15 21.346 2.044 0.653 0.834 1.000 0.714 CB 1.266 14 residues pruned to eliminate duplicates M: 13 6.312 1.737 0.503 0.314 0.667 0.417 CB 1.286 N: 10 16.617 2.143 0.104 0.882 1.000 0.889 N 1.693 10 residues pruned to eliminate duplicates O: 15 24.121 2.066 0.686 0.830 1.000 0.786 CB 1.391 15 residues pruned to eliminate duplicates P: 12 18.666 2.116 0.501 0.789 0.909 0.727 CA 1.513 12 residues pruned to eliminate duplicates Q: 8 12.455 1.985 0.442 0.762 0.857 0.714 N 1.521 R: 26 27.750 2.098 0.666 0.568 0.840 0.480 CB 1.770 24 residues pruned to eliminate duplicates S: 10 19.816 1.950 0.804 0.870 1.000 0.667 CA 1.371 T: 11 27.317 2.175 0.702 0.853 1.000 0.400 CA 1.726 11 residues pruned to eliminate duplicates U: 11 24.135 2.157 0.733 0.853 0.900 0.600 N 1.677 11 residues pruned to eliminate duplicates V: 15 25.021 2.184 0.610 0.878 1.000 0.929 CA 1.380 W: 10 19.872 2.202 0.399 0.802 1.000 0.556 CB 1.652 11 residues pruned to eliminate duplicates X: 11 16.749 2.075 0.228 0.804 1.000 0.700 CA 1.593 Y: 11 14.923 2.030 0.295 0.900 1.000 0.900 CB 1.282 11 residues pruned to eliminate duplicates Z: 8 9.646 1.730 0.640 0.696 0.857 0.571 N 1.253 Z: 10 13.832 2.135 -0.097 0.892 1.000 0.889 CA 1.718 10 residues pruned to eliminate duplicates Z: 47 23.585 1.980 0.392 0.501 0.935 0.543 CB 1.348 45 residues pruned to eliminate duplicates Z: 14 27.200 2.140 0.620 0.876 1.000 0.923 CB 1.581 15 residues pruned to eliminate duplicates Z: 14 22.104 2.115 0.656 0.890 1.000 0.769 CB 1.259 14 residues pruned to eliminate duplicates Z: 16 23.960 1.992 0.809 0.842 0.933 0.867 CB 1.371 16 residues pruned to eliminate duplicates Z: 12 12.140 1.922 0.032 0.921 1.000 0.909 CB 1.299 10 residues pruned to eliminate duplicates Z: 10 21.689 2.217 0.405 0.884 1.000 0.778 N 1.678 11 residues pruned to eliminate duplicates Z: 12 21.358 2.067 0.380 0.868 1.000 0.909 N 1.651 12 residues pruned to eliminate duplicates Z: 10 6.574 1.697 0.391 0.342 0.889 0.556 N 1.240 10 residues pruned to eliminate duplicates Z: 15 28.253 2.201 0.687 0.869 0.929 0.714 CA 1.600 15 residues pruned to eliminate duplicates Z: 6 7.552 1.804 0.232 0.761 1.000 1.000 N 1.205 7 residues pruned to eliminate duplicates Z: 15 17.507 2.096 0.304 0.877 1.000 0.929 CA 1.244 15 residues pruned to eliminate duplicates Z: 20 14.125 1.968 0.422 0.533 0.895 0.684 CB 1.252 20 residues pruned to eliminate duplicates Z: 12 21.756 2.168 0.477 0.860 1.000 0.727 CA 1.506 Z: 10 22.619 2.221 0.897 0.828 0.778 0.667 CA 1.733 10 residues pruned to eliminate duplicates Z: 9 14.520 2.205 0.123 0.878 0.875 0.750 N 1.720 9 residues pruned to eliminate duplicates Z: 15 31.832 2.196 0.758 0.916 1.000 0.786 CA 1.556 15 residues pruned to eliminate duplicates Z: 15 27.524 2.119 0.776 0.883 1.000 0.786 CA 1.413 15 residues pruned to eliminate duplicates Z: 16 33.721 2.156 0.977 0.885 1.000 0.800 CA 1.475 15 residues pruned to eliminate duplicates Z: 38 28.689 2.048 0.372 0.628 0.892 0.676 CA 1.669 33 residues pruned to eliminate duplicates Z: 17 26.089 1.995 0.842 0.847 0.938 0.438 CA 1.405 17 residues pruned to eliminate duplicates Z: 10 18.190 2.116 0.397 0.859 1.000 0.667 N 1.509 11 residues pruned to eliminate duplicates Z: 26 26.910 2.104 0.613 0.555 0.880 0.720 CA 1.709 26 residues pruned to eliminate duplicates Z: 12 28.460 2.212 0.829 0.890 1.000 0.636 CA 1.526 12 residues pruned to eliminate duplicates Z: 9 16.166 1.953 0.469 0.756 1.000 0.750 CA 1.586 9 residues pruned to eliminate duplicates Z: 11 17.555 2.018 0.197 0.910 1.000 0.900 CA 1.631 11 residues pruned to eliminate duplicates Z: 10 14.131 2.091 0.444 0.851 0.889 0.778 CB 1.299 10 residues pruned to eliminate duplicates Z: 8 3.042 1.494 0.157 0.138 0.857 0.571 CB 1.215 Z: 8 11.027 1.941 0.235 0.694 1.000 0.714 N 1.457 8 residues pruned to eliminate duplicates Z: 11 16.209 2.049 0.218 0.773 1.000 0.600 CA 1.613 11 residues pruned to eliminate duplicates Z: 12 20.246 2.009 0.572 0.830 1.000 0.727 N 1.452 12 residues pruned to eliminate duplicates Z: 17 22.012 2.168 0.577 0.833 0.938 0.750 CB 1.288 17 residues pruned to eliminate duplicates Z: 8 9.997 2.170 0.044 0.886 0.857 0.429 CB 1.404 8 residues pruned to eliminate duplicates Z: 12 15.878 1.987 0.351 0.855 1.000 0.909 N 1.315 12 residues pruned to eliminate duplicates Z: 11 20.070 2.201 0.496 0.886 0.900 0.900 CA 1.546 11 residues pruned to eliminate duplicates Z: 15 26.845 2.167 0.679 0.854 0.929 0.571 CA 1.569 15 residues pruned to eliminate duplicates Z: 23 28.432 2.135 0.594 0.599 0.909 0.773 CB 1.783 23 residues pruned to eliminate duplicates Z: 11 26.873 2.138 0.892 0.909 1.000 0.700 CA 1.491 11 residues pruned to eliminate duplicates Z: 13 10.874 2.036 0.317 0.521 0.917 0.750 CB 1.250 11 residues pruned to eliminate duplicates Z: 9 26.980 2.207 0.865 0.832 1.000 0.875 CA 1.740 9 residues pruned to eliminate duplicates Z: 12 20.241 1.964 0.698 0.807 1.000 0.818 CA 1.400 12 residues pruned to eliminate duplicates Z: 12 18.948 2.064 0.546 0.806 1.000 0.636 CA 1.371 12 residues pruned to eliminate duplicates Z: 8 12.908 2.162 0.347 0.879 0.857 0.714 CB 1.416 8 residues pruned to eliminate duplicates Z: 17 30.236 2.193 0.991 0.890 0.938 0.812 CB 1.328 17 residues pruned to eliminate duplicates Z: 9 8.426 1.869 0.320 0.731 0.875 0.625 CA 1.121 9 residues pruned to eliminate duplicates Z: 11 9.251 1.779 0.855 0.468 0.700 0.600 CB 1.308 11 residues pruned to eliminate duplicates Z: 17 26.168 2.159 0.760 0.904 0.938 0.812 CB 1.308 17 residues pruned to eliminate duplicates Z: 9 16.983 2.002 0.591 0.761 1.000 0.875 CA 1.495 8 residues pruned to eliminate duplicates Z: 7 10.716 1.743 0.676 0.806 0.833 0.667 CB 1.377 7 residues pruned to eliminate duplicates Z: 11 15.920 2.013 0.290 0.885 1.000 0.900 CA 1.400 10 residues pruned to eliminate duplicates Z: 15 24.772 2.064 0.528 0.874 1.000 0.857 CA 1.528 15 residues pruned to eliminate duplicates Z: 12 18.964 2.110 0.521 0.770 1.000 0.636 CA 1.403 12 residues pruned to eliminate duplicates Z: 10 5.485 1.866 0.148 0.499 0.778 0.667 CB 1.099 8 residues pruned to eliminate duplicates Z: 15 17.357 1.960 0.717 0.859 1.000 0.643 CB 1.014 15 residues pruned to eliminate duplicates Z: 8 17.744 2.287 0.141 0.875 1.000 0.857 CA 1.869 8 residues pruned to eliminate duplicates Z: 11 21.724 2.063 0.390 0.907 1.000 0.700 CB 1.704 11 residues pruned to eliminate duplicates Z: 13 20.887 2.067 0.557 0.865 1.000 0.750 CA 1.373 12 residues pruned to eliminate duplicates Z: 12 20.470 2.082 0.591 0.776 1.000 0.727 CA 1.460 12 residues pruned to eliminate duplicates Z: 16 24.784 1.963 0.692 0.871 1.000 0.867 CB 1.405 15 residues pruned to eliminate duplicates Z: 15 23.803 2.091 0.556 0.921 1.000 1.000 CA 1.376 15 residues pruned to eliminate duplicates Z: 6 2.014 1.463 0.349 0.441 0.600 0.400 N 0.809 Z: 9 18.244 1.957 0.865 0.797 0.875 0.750 CA 1.557 9 residues pruned to eliminate duplicates Z: 14 14.569 1.943 0.630 0.511 0.846 0.538 CA 1.491 14 residues pruned to eliminate duplicates Z: 13 6.172 1.800 0.260 0.360 0.917 0.333 CB 0.997 Z: 14 29.389 2.223 0.638 0.882 1.000 0.769 CA 1.619 14 residues pruned to eliminate duplicates Z: 18 20.872 2.092 0.604 0.871 0.941 0.824 CB 1.169 18 residues pruned to eliminate duplicates Z: 13 20.755 1.976 0.729 0.857 1.000 0.750 CA 1.292 13 residues pruned to eliminate duplicates Z: 8 5.046 1.674 0.423 0.308 0.714 0.429 N 1.388 6 residues pruned to eliminate duplicates Z: 8 14.315 2.122 0.515 0.818 0.857 0.571 CB 1.490 8 residues pruned to eliminate duplicates Z: 10 20.314 2.092 0.438 0.853 1.000 0.889 CA 1.664 10 residues pruned to eliminate duplicates Z: 61 45.866 2.184 0.606 0.645 0.917 0.583 CB 1.608 61 residues pruned to eliminate duplicates Z: 13 20.485 2.073 0.678 0.878 1.000 0.833 CA 1.233 13 residues pruned to eliminate duplicates Z: 18 34.886 2.147 1.274 0.910 0.941 0.824 CB 1.306 18 residues pruned to eliminate duplicates Z: 12 16.643 2.040 0.131 0.874 1.000 0.909 N 1.582 12 residues pruned to eliminate duplicates Z: 7 5.804 1.853 -0.081 0.606 1.000 0.833 CB 1.259 Z: 11 17.505 2.052 0.299 0.828 1.000 0.900 CA 1.563 11 residues pruned to eliminate duplicates Z: 14 28.834 2.143 0.695 0.933 1.000 0.846 CB 1.537 15 residues pruned to eliminate duplicates Z: 42 35.462 2.090 0.823 0.591 0.927 0.439 CB 1.438 42 residues pruned to eliminate duplicates Z: 26 22.975 1.974 0.712 0.558 0.920 0.520 CB 1.396 26 residues pruned to eliminate duplicates Z: 15 24.593 2.045 0.765 0.848 1.000 0.929 CB 1.351 15 residues pruned to eliminate duplicates Z: 37 24.196 1.950 0.474 0.523 0.944 0.583 CB 1.452 37 residues pruned to eliminate duplicates Z: 7 7.552 1.657 0.503 0.635 1.000 0.500 CB 1.091 Z: 14 20.891 2.084 0.430 0.896 0.923 0.846 CB 1.509 14 residues pruned to eliminate duplicates Z: 6 6.553 1.714 0.513 0.622 1.000 0.600 CB 1.007 8 residues pruned to eliminate duplicates Z: 12 15.007 2.134 0.582 0.635 0.909 0.636 CB 1.299 12 residues pruned to eliminate duplicates Z: 37 22.763 1.925 0.537 0.467 0.944 0.583 CB 1.403 37 residues pruned to eliminate duplicates Z: 8 3.218 1.733 0.070 0.551 0.857 0.429 CB 0.728 Z: 7 8.622 1.861 1.024 0.551 0.667 0.667 N 1.333 Z: 13 18.572 2.108 0.276 0.897 1.000 0.917 CA 1.427 13 residues pruned to eliminate duplicates Z: 7 2.812 1.668 -0.280 0.343 0.833 0.667 N 1.362 Z: 16 22.093 1.972 0.516 0.840 1.000 0.867 CB 1.423 15 residues pruned to eliminate duplicates Z: 15 21.871 2.010 0.502 0.879 1.000 0.929 CA 1.404 15 residues pruned to eliminate duplicates Z: 11 6.522 1.857 0.393 0.351 0.900 0.700 CB 1.041 Z: 9 3.584 1.804 0.185 0.487 0.875 0.500 CB 0.687 Z: 14 21.193 2.002 0.853 0.847 1.000 0.538 CB 1.176 14 residues pruned to eliminate duplicates Z: 15 25.524 2.185 0.568 0.896 1.000 0.929 CA 1.427 15 residues pruned to eliminate duplicates Z: 12 21.222 2.027 0.725 0.816 1.000 0.818 CA 1.391 12 residues pruned to eliminate duplicates Z: 14 27.467 2.128 0.843 0.918 1.000 0.923 CB 1.370 15 residues pruned to eliminate duplicates Z: 18 26.482 2.146 0.766 0.803 0.941 0.647 CB 1.382 18 residues pruned to eliminate duplicates Z: 8 12.776 2.024 0.655 0.674 1.000 0.714 CA 1.228 8 residues pruned to eliminate duplicates Z: 10 9.937 1.837 0.261 0.707 1.000 0.667 CB 1.185 10 residues pruned to eliminate duplicates Z: 12 18.420 1.966 0.426 0.788 1.000 0.455 CA 1.539 12 residues pruned to eliminate duplicates Z: 15 25.519 2.062 0.550 0.908 1.000 1.000 CA 1.516 14 residues pruned to eliminate duplicates Z: 11 24.622 2.156 0.589 0.898 1.000 0.900 CA 1.625 11 residues pruned to eliminate duplicates Z: 9 16.757 2.045 0.532 0.746 1.000 0.625 CA 1.518 9 residues pruned to eliminate duplicates Z: 13 5.426 1.763 0.285 0.300 0.833 0.583 CB 1.037 13 residues pruned to eliminate duplicates Z: 10 15.309 1.969 0.520 0.856 1.000 0.556 CB 1.258 10 residues pruned to eliminate duplicates Z: 13 18.662 2.033 0.452 0.670 1.000 0.750 CB 1.559 21 residues pruned to eliminate duplicates Z: 12 21.876 2.076 0.759 0.910 1.000 0.727 CA 1.281 12 residues pruned to eliminate duplicates Z: 8 3.450 1.596 0.363 0.306 0.571 0.286 N 1.301 Z: 10 22.601 2.197 0.527 0.852 1.000 0.889 CA 1.661 10 residues pruned to eliminate duplicates Z: 12 20.788 2.063 0.722 0.808 0.909 0.818 CA 1.484 12 residues pruned to eliminate duplicates Z: 8 5.238 1.522 0.516 0.760 0.857 0.714 CB 0.795 Z: 7 4.740 1.572 0.276 0.497 1.000 0.667 N 0.968 Z: 16 23.116 1.933 0.568 0.862 1.000 0.533 CA 1.446 16 residues pruned to eliminate duplicates Z: 6 2.981 1.574 -0.213 0.639 1.000 0.600 O 0.945 6 residues pruned to eliminate duplicates Z: 14 26.795 2.091 0.769 0.908 1.000 0.615 CB 1.427 14 residues pruned to eliminate duplicates Z: 17 28.567 2.069 0.916 0.868 1.000 0.750 CB 1.317 17 residues pruned to eliminate duplicates Z: 10 8.102 1.715 0.333 0.598 1.000 0.778 CB 1.076 Z: 17 35.842 2.173 1.025 0.939 1.000 1.000 CB 1.415 17 residues pruned to eliminate duplicates Z: 8 11.978 2.039 0.375 0.697 1.000 0.714 CA 1.349 8 residues pruned to eliminate duplicates Z: 11 10.898 1.707 0.522 0.780 0.900 0.700 CA 1.151 8 residues pruned to eliminate duplicates Z: 8 5.189 1.809 0.341 0.450 0.857 0.714 CB 0.993 Z: 27 29.434 2.121 0.754 0.701 0.923 0.654 CB 1.400 27 residues pruned to eliminate duplicates Z: 17 22.596 2.140 0.786 0.859 0.938 0.750 CB 1.160 17 residues pruned to eliminate duplicates Z: 22 14.516 1.825 0.415 0.535 0.857 0.524 CB 1.383 22 residues pruned to eliminate duplicates Z: 9 7.614 1.649 0.337 0.779 1.000 0.750 N 0.954 9 residues pruned to eliminate duplicates Z: 17 28.699 2.206 0.996 0.859 0.938 0.688 CB 1.279 17 residues pruned to eliminate duplicates Z: 7 3.493 1.529 0.123 0.492 0.667 0.667 CA 1.256 Z: 45 28.509 2.010 0.445 0.570 0.932 0.614 CB 1.484 45 residues pruned to eliminate duplicates Z: 17 29.400 2.139 0.705 0.894 1.000 0.812 CA 1.446 17 residues pruned to eliminate duplicates Z: 11 22.576 2.118 0.994 0.854 1.000 0.400 CB 1.249 11 residues pruned to eliminate duplicates Z: 11 19.979 2.079 0.710 0.903 0.900 0.900 CB 1.407 11 residues pruned to eliminate duplicates Z: 13 19.314 1.965 0.498 0.829 1.000 0.750 CA 1.425 13 residues pruned to eliminate duplicates Z: 6 2.221 1.518 0.015 0.337 0.800 0.600 CA 0.963 Z: 28 18.700 1.929 0.492 0.512 0.926 0.519 CB 1.335 28 residues pruned to eliminate duplicates Z: 8 16.612 2.061 0.378 0.874 1.000 0.714 CA 1.609 8 residues pruned to eliminate duplicates Z: 8 4.542 1.577 0.079 0.491 1.000 0.714 CB 1.018 Z: 20 32.695 2.187 0.896 0.829 0.895 0.579 CA 1.521 14 residues pruned to eliminate duplicates Z: 11 8.988 1.900 0.579 0.660 0.600 0.500 CB 1.360 11 residues pruned to eliminate duplicates Z: 23 6.968 1.725 0.335 0.356 0.773 0.500 CB 0.975 10 residues pruned to eliminate duplicates Z: 9 8.010 1.668 0.428 0.714 0.875 0.750 CA 1.120 Z: 12 3.065 1.628 0.150 0.326 0.727 0.364 CB 0.822 Z: 24 26.591 2.080 0.591 0.650 0.957 0.652 CB 1.523 24 residues pruned to eliminate duplicates Z: 15 21.232 2.071 0.389 0.814 1.000 0.786 CB 1.501 15 residues pruned to eliminate duplicates Z: 6 3.112 1.559 0.506 0.378 0.600 0.400 CB 1.125 Z: 9 4.865 1.765 0.287 0.469 0.750 0.500 CB 1.042 9 residues pruned to eliminate duplicates Z: 26 33.853 2.202 0.827 0.744 1.000 0.840 CB 1.353 26 residues pruned to eliminate duplicates Z: 10 19.420 2.205 0.164 0.918 1.000 1.000 N 1.778 10 residues pruned to eliminate duplicates Z: 15 10.395 1.821 0.502 0.394 0.857 0.571 CA 1.325 15 residues pruned to eliminate duplicates Z: 7 5.510 1.703 0.710 0.513 0.833 0.500 CB 0.915 Z: 8 12.734 2.029 0.315 0.861 0.857 0.857 N 1.547 8 residues pruned to eliminate duplicates Z: 8 14.387 1.800 0.811 0.702 1.000 0.857 CB 1.387 9 residues pruned to eliminate duplicates Z: 12 7.298 1.830 0.202 0.412 0.909 0.636 N 1.207 12 residues pruned to eliminate duplicates Z: 12 12.790 1.645 0.569 0.810 0.909 0.727 CB 1.254 12 residues pruned to eliminate duplicates 8 1.662 1.543 -0.042 0.344 0.857 0.429 CB 0.587 ? Z: 11 17.424 2.118 0.320 0.790 1.000 0.800 CA 1.527 11 residues pruned to eliminate duplicates Z: 11 14.046 1.725 0.430 0.876 1.000 0.800 CB 1.308 9 residues pruned to eliminate duplicates Z: 9 16.302 1.932 0.419 0.853 1.000 0.875 CA 1.555 9 residues pruned to eliminate duplicates Z: 11 14.459 2.069 0.450 0.916 1.000 0.900 CB 1.076 11 residues pruned to eliminate duplicates Z: 15 6.755 1.743 0.257 0.353 0.857 0.571 CB 1.126 11 residues pruned to eliminate duplicates Z: 11 7.332 1.646 0.445 0.759 0.800 0.700 N 0.967 11 residues pruned to eliminate duplicates Z: 6 3.580 1.647 -0.191 0.737 1.000 0.800 CB 0.971 Z: 10 6.767 1.542 0.218 0.655 1.000 0.778 CB 1.040 8 residues pruned to eliminate duplicates Z: 6 2.888 1.353 0.141 0.289 1.000 0.600 O 1.060 Z: 10 6.716 1.687 0.099 0.576 0.889 0.556 CB 1.262 Z: 14 6.187 1.550 0.231 0.471 0.846 0.538 CA 1.095 18 residues pruned to eliminate duplicates Z: 8 4.377 1.546 0.591 0.440 0.857 0.714 CB 0.835 Z: 7 3.740 1.848 -0.062 0.519 0.833 0.500 CB 1.037 Z: 14 23.870 2.135 0.603 0.854 0.923 0.769 CB 1.548 14 residues pruned to eliminate duplicates Z: 6 4.865 1.979 0.293 0.748 1.000 0.800 CB 0.681 6 residues pruned to eliminate duplicates Z: 14 24.431 2.111 0.533 0.827 1.000 0.769 CB 1.577 14 residues pruned to eliminate duplicates Z: 11 16.572 1.947 0.543 0.853 1.000 0.900 CB 1.290 11 residues pruned to eliminate duplicates Z: 10 20.433 2.043 0.560 0.881 1.000 0.889 CB 1.548 10 residues pruned to eliminate duplicates Z: 8 6.553 1.648 0.368 0.501 1.000 0.714 N 1.097 8 residues pruned to eliminate duplicates Z: 12 6.441 1.786 0.130 0.555 0.909 0.727 CB 1.003 12 residues pruned to eliminate duplicates Z: 23 26.322 2.176 0.548 0.559 0.955 0.727 CA 1.648 23 residues pruned to eliminate duplicates Z: 19 16.295 1.855 0.554 0.445 1.000 0.444 CB 1.409 19 residues pruned to eliminate duplicates Z: 16 9.465 1.776 0.253 0.509 0.933 0.400 CB 1.166 16 residues pruned to eliminate duplicates Z: 9 6.510 1.703 0.565 0.440 0.750 0.750 CA 1.226 Z: 14 13.416 2.025 0.428 0.496 0.846 0.538 CB 1.527 14 residues pruned to eliminate duplicates Z: 15 33.368 2.203 0.874 0.919 1.000 0.500 CA 1.522 15 residues pruned to eliminate duplicates Z: 11 7.100 1.862 0.220 0.452 0.900 0.700 CB 1.153 11 residues pruned to eliminate duplicates Z: 6 2.999 1.546 0.004 0.485 0.800 0.600 CA 1.096 Z: 10 4.045 1.711 0.372 0.363 0.667 0.333 N 0.998 Z: 16 21.507 2.058 0.523 0.853 0.933 0.667 CA 1.402 16 residues pruned to eliminate duplicates Z: 7 9.463 2.176 -0.114 0.747 1.000 1.000 CA 1.608 7 residues pruned to eliminate duplicates Z: 15 19.476 1.976 1.091 0.522 0.929 0.286 CB 1.328 15 residues pruned to eliminate duplicates Z: 15 12.804 2.044 -0.065 0.711 0.929 0.786 CA 1.593 15 residues pruned to eliminate duplicates Z: 10 9.205 1.615 0.433 0.729 1.000 0.667 N 1.079 9 residues pruned to eliminate duplicates Z: 15 28.927 2.125 0.734 0.851 1.000 0.929 CA 1.553 15 residues pruned to eliminate duplicates Z: 13 16.367 1.984 0.476 0.762 0.833 0.667 CA 1.533 13 residues pruned to eliminate duplicates Z: 11 14.634 1.943 0.672 0.754 0.900 0.700 CA 1.262 11 residues pruned to eliminate duplicates Z: 8 3.487 1.450 0.442 0.446 0.714 0.429 CB 0.933 7 residues pruned to eliminate duplicates Z: 20 18.332 2.041 0.641 0.452 0.947 0.684 CB 1.393 20 residues pruned to eliminate duplicates Z: 12 19.270 1.930 0.829 0.655 0.909 0.818 CA 1.567 12 residues pruned to eliminate duplicates Z: 18 32.954 2.263 0.774 0.786 1.000 0.765 CA 1.548 18 residues pruned to eliminate duplicates Z: 12 15.497 1.673 0.725 0.818 1.000 0.909 CA 1.229 12 residues pruned to eliminate duplicates Z: 12 13.386 1.701 0.544 0.817 0.909 0.727 CA 1.284 12 residues pruned to eliminate duplicates Z: 8 16.772 2.199 0.309 0.898 1.000 1.000 CB 1.575 8 residues pruned to eliminate duplicates Z: 11 11.858 2.024 0.405 0.710 0.800 0.500 CA 1.362 11 residues pruned to eliminate duplicates Z: 13 5.698 1.798 0.341 0.292 0.667 0.583 CB 1.292 13 residues pruned to eliminate duplicates Z: 8 10.835 1.991 0.520 0.499 1.000 0.714 CA 1.354 8 residues pruned to eliminate duplicates Z: 13 11.765 2.121 -0.122 0.698 0.917 0.917 CA 1.661 13 residues pruned to eliminate duplicates Z: 10 17.475 1.960 0.613 0.875 1.000 0.778 CA 1.339 11 residues pruned to eliminate duplicates Z: 8 4.067 1.388 1.017 0.248 0.857 0.429 N 0.856 Z: 16 21.540 2.151 0.674 0.784 0.867 0.467 CB 1.387 16 residues pruned to eliminate duplicates Z: 6 7.676 1.906 0.471 0.644 1.000 1.000 CA 1.071 6 residues pruned to eliminate duplicates Z: 12 16.831 2.030 0.554 0.893 1.000 0.818 CB 1.155 12 residues pruned to eliminate duplicates Z: 16 7.976 1.622 0.449 0.452 0.733 0.467 CB 1.255 11 residues pruned to eliminate duplicates Z: 20 6.736 1.551 0.254 0.426 0.895 0.421 CB 0.958 10 residues pruned to eliminate duplicates Z: 7 3.322 1.526 0.030 0.646 1.000 0.667 CB 0.754 Z: 10 5.742 1.395 0.207 0.590 0.889 0.667 O 1.174 6 residues pruned to eliminate duplicates Z: 13 10.511 1.767 0.524 0.581 0.833 0.583 CB 1.251 13 residues pruned to eliminate duplicates Z: 15 27.874 2.194 0.755 0.841 1.000 0.786 CA 1.443 15 residues pruned to eliminate duplicates Z: 11 17.589 2.012 0.563 0.852 0.900 0.800 N 1.454 11 residues pruned to eliminate duplicates 6 1.783 1.369 0.207 0.283 1.000 0.200 CB 0.616 ? Z: 8 3.234 1.338 0.337 0.468 0.714 0.429 C 0.988 Z: 26 22.742 2.172 0.419 0.639 0.960 0.640 CB 1.349 26 residues pruned to eliminate duplicates Z: 11 5.052 1.406 0.469 0.346 0.800 0.400 N 1.143 8 1.292 1.218 -0.022 0.392 0.571 0.571 CB 0.804 ? Z: 15 19.355 1.953 0.511 0.871 0.929 0.857 CA 1.377 16 residues pruned to eliminate duplicates Z: 7 3.645 1.491 0.536 0.351 0.667 0.667 CA 1.146 Z: 10 6.072 1.491 0.910 0.454 0.778 0.444 N 0.958 10 residues pruned to eliminate duplicates Z: 6 4.103 1.340 0.492 0.527 0.800 0.600 O 1.116 6 residues pruned to eliminate duplicates Z: 8 8.971 1.272 1.135 0.901 1.000 0.571 CA 0.890 Z: 12 10.684 1.998 0.405 0.642 0.727 0.364 CB 1.381 12 residues pruned to eliminate duplicates Z: 12 4.253 1.471 0.247 0.391 0.727 0.545 CB 1.078 Z: 6 2.376 1.251 0.445 0.431 0.800 0.600 CB 0.788 Z: 9 11.286 2.047 0.606 0.528 0.750 0.625 CB 1.574 9 residues pruned to eliminate duplicates Z: 7 10.792 1.948 0.347 0.680 1.000 0.833 CB 1.423 Z: 7 3.937 1.626 0.265 0.357 0.833 0.667 CB 1.095 7 residues pruned to eliminate duplicates Z: 6 6.381 1.833 0.547 0.475 0.800 0.800 CA 1.290 6 residues pruned to eliminate duplicates Z: 6 7.704 1.484 0.846 0.707 1.000 0.400 O 1.042 Z: 7 4.389 1.428 0.416 0.725 0.833 0.500 N 0.868 Z: 10 18.549 2.143 0.614 0.897 1.000 0.778 CB 1.280 10 residues pruned to eliminate duplicates Z: 11 14.990 2.073 0.211 0.780 1.000 0.500 CA 1.475 11 residues pruned to eliminate duplicates Z: 8 5.694 1.526 0.715 0.622 1.000 0.857 CB 0.733 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 16.868 2.190 0.568 0.901 0.889 0.889 CB 1.315 10 residues pruned to eliminate duplicates Z: 11 13.471 2.104 0.151 0.893 0.900 0.800 CB 1.404 13 residues pruned to eliminate duplicates Z: 11 18.476 2.098 0.597 0.929 1.000 1.000 CB 1.221 12 residues pruned to eliminate duplicates Z: 11 13.777 2.066 0.502 0.867 0.800 0.700 CB 1.283 11 residues pruned to eliminate duplicates Z: 9 18.991 2.279 0.557 0.883 0.875 0.625 CB 1.564 10 residues pruned to eliminate duplicates Z: 12 15.658 2.014 0.556 0.840 0.909 0.636 CB 1.237 12 residues pruned to eliminate duplicates Z: 10 19.285 2.148 0.562 0.873 0.889 0.667 CB 1.570 10 residues pruned to eliminate duplicates Z: 14 13.852 1.949 0.420 0.695 0.846 0.692 CA 1.372 14 residues pruned to eliminate duplicates Z: 15 16.426 1.958 0.603 0.701 0.857 0.571 CB 1.358 14 residues pruned to eliminate duplicates Z: 13 15.543 2.019 0.706 0.718 0.917 0.583 CB 1.166 13 residues pruned to eliminate duplicates Z: 14 16.754 2.013 0.467 0.724 1.000 0.769 CB 1.285 14 residues pruned to eliminate duplicates Z: 7 10.290 1.854 0.210 0.723 1.000 0.667 CB 1.531 6 residues pruned to eliminate duplicates Z: 9 7.127 1.395 0.464 0.625 1.000 0.750 CA 1.097 5 residues pruned to eliminate duplicates Z: 9 3.404 1.544 0.565 0.419 0.750 0.625 N 0.723 Z: 9 15.149 2.193 0.399 0.676 0.875 0.500 CA 1.697 9 residues pruned to eliminate duplicates Z: 12 13.458 1.990 0.432 0.552 0.909 0.455 CA 1.490 12 residues pruned to eliminate duplicates Z: 12 15.463 1.933 0.797 0.538 0.909 0.455 N 1.422 12 residues pruned to eliminate duplicates Z: 11 18.427 2.007 0.699 0.604 1.000 0.400 N 1.548 18 residues pruned to eliminate duplicates Z: 8 14.730 2.158 0.633 0.707 0.857 0.571 CA 1.527 8 residues pruned to eliminate duplicates Z: 12 14.313 1.909 0.463 0.594 1.000 0.455 CA 1.412 12 residues pruned to eliminate duplicates Z: 9 16.085 2.000 0.772 0.664 0.875 0.500 CA 1.576 9 residues pruned to eliminate duplicates Z: 9 18.007 2.076 0.625 0.695 1.000 0.625 CA 1.579 9 residues pruned to eliminate duplicates Z: 17 6.045 1.875 0.188 0.252 0.875 0.562 CB 1.031 17 residues pruned to eliminate duplicates Z: 14 6.743 1.877 0.291 0.296 0.846 0.462 CB 1.146 14 residues pruned to eliminate duplicates Z: 19 6.067 1.763 0.317 0.247 0.889 0.500 CB 0.928 19 residues pruned to eliminate duplicates Z: 19 6.517 1.806 0.166 0.260 0.833 0.611 CB 1.151 16 residues pruned to eliminate duplicates Z: 6 3.971 1.490 0.313 0.438 0.800 0.800 N 1.209 6 residues pruned to eliminate duplicates Z: 14 6.114 1.636 0.156 0.396 0.923 0.615 CB 1.084 14 residues pruned to eliminate duplicates Z: 14 5.997 1.814 0.192 0.288 0.923 0.692 CB 1.058 14 residues pruned to eliminate duplicates Z: 22 8.093 1.830 0.529 0.314 0.857 0.429 CB 0.904 22 residues pruned to eliminate duplicates Z: 19 7.903 1.840 0.401 0.239 0.889 0.500 CB 1.101 18 residues pruned to eliminate duplicates Z: 7 5.063 1.370 0.930 0.397 0.833 0.667 N 1.045 8 residues pruned to eliminate duplicates Z: 6 3.595 1.767 0.008 0.334 1.000 0.200 CA 1.083 6 residues pruned to eliminate duplicates Z: 26 33.383 2.137 0.732 0.763 0.960 0.880 CB 1.487 26 residues pruned to eliminate duplicates Z: 24 33.626 2.262 0.589 0.767 1.000 0.870 CB 1.540 24 residues pruned to eliminate duplicates Z: 27 30.891 2.203 0.698 0.715 0.923 0.731 CB 1.444 27 residues pruned to eliminate duplicates Z: 12 11.806 2.126 0.269 0.465 1.000 0.636 CB 1.367 12 residues pruned to eliminate duplicates Z: 62 47.036 2.205 0.540 0.647 0.934 0.656 CB 1.654 62 residues pruned to eliminate duplicates Z: 48 44.256 2.216 0.744 0.660 0.915 0.660 CB 1.574 48 residues pruned to eliminate duplicates Z: 29 25.069 2.095 0.724 0.649 0.857 0.571 CB 1.332 29 residues pruned to eliminate duplicates Z: 25 35.913 2.260 0.815 0.744 1.000 0.708 CB 1.437 25 residues pruned to eliminate duplicates Z: 27 30.124 2.193 0.826 0.660 0.962 0.731 CB 1.322 27 residues pruned to eliminate duplicates Z: 26 32.297 2.203 0.777 0.663 1.000 0.440 CB 1.419 26 residues pruned to eliminate duplicates Z: 25 34.260 2.248 0.792 0.754 1.000 0.792 CB 1.385 25 residues pruned to eliminate duplicates Z: 58 42.893 2.132 0.614 0.627 0.965 0.632 CB 1.519 58 residues pruned to eliminate duplicates Z: 28 23.665 2.115 0.666 0.594 0.889 0.519 CB 1.329 28 residues pruned to eliminate duplicates Z: 26 30.501 2.188 0.769 0.751 0.960 0.640 CB 1.312 26 residues pruned to eliminate duplicates Z: 58 43.208 2.146 0.590 0.647 0.965 0.614 CB 1.515 58 residues pruned to eliminate duplicates Z: 28 29.215 2.114 0.768 0.689 0.926 0.519 CB 1.366 28 residues pruned to eliminate duplicates Z: 26 32.858 2.187 0.840 0.748 0.960 0.560 CB 1.364 26 residues pruned to eliminate duplicates Z: 49 44.992 2.205 0.678 0.659 0.958 0.521 CB 1.581 49 residues pruned to eliminate duplicates Z: 10 30.718 2.331 1.172 0.908 1.000 0.444 CB 1.437 10 residues pruned to eliminate duplicates Z: 29 31.825 2.112 0.713 0.702 0.964 0.714 CB 1.435 29 residues pruned to eliminate duplicates Z: 29 28.363 2.140 0.795 0.656 0.893 0.500 CB 1.352 29 residues pruned to eliminate duplicates Z: 62 51.203 2.182 0.672 0.659 0.951 0.721 CB 1.631 63 residues pruned to eliminate duplicates Z: 20 28.603 2.081 1.270 0.778 0.895 0.579 CB 1.215 20 residues pruned to eliminate duplicates Z: 47 48.172 2.205 0.848 0.664 0.935 0.696 CB 1.602 47 residues pruned to eliminate duplicates Z: 50 44.057 2.171 0.823 0.655 0.878 0.653 CB 1.569 50 residues pruned to eliminate duplicates Z: 61 36.183 2.112 0.498 0.596 0.883 0.650 CB 1.526 61 residues pruned to eliminate duplicates Z: 35 31.346 2.138 0.648 0.617 0.853 0.559 CB 1.602 35 residues pruned to eliminate duplicates Z: 27 24.586 2.109 0.682 0.535 0.769 0.615 N 1.707 27 residues pruned to eliminate duplicates Z: 48 39.104 2.191 0.620 0.627 0.915 0.489 CB 1.558 48 residues pruned to eliminate duplicates Z: 21 32.878 2.232 0.661 0.666 0.950 0.750 CA 1.790 21 residues pruned to eliminate duplicates Z: 49 34.033 2.057 0.570 0.582 0.896 0.604 CB 1.569 49 residues pruned to eliminate duplicates Z: 20 28.323 2.092 0.805 0.674 0.895 0.579 N 1.638 20 residues pruned to eliminate duplicates Z: 45 39.483 2.170 0.545 0.652 0.955 0.682 CB 1.615 45 residues pruned to eliminate duplicates Z: 19 36.166 2.257 0.761 0.797 0.889 0.889 CB 1.861 19 residues pruned to eliminate duplicates Z: 22 30.243 2.165 0.719 0.617 0.905 0.667 CB 1.755 22 residues pruned to eliminate duplicates Z: 53 31.445 2.020 0.663 0.543 0.885 0.558 CB 1.407 53 residues pruned to eliminate duplicates Z: 46 34.633 2.142 0.544 0.609 0.889 0.667 CB 1.583 46 residues pruned to eliminate duplicates Z: 42 29.726 2.078 0.407 0.556 0.878 0.585 CA 1.713 42 residues pruned to eliminate duplicates Z: 34 35.608 2.216 0.412 0.677 0.939 0.818 CB 1.791 34 residues pruned to eliminate duplicates Z: 12 24.330 2.140 0.759 0.819 1.000 0.727 CA 1.478 12 residues pruned to eliminate duplicates Z: 37 28.239 2.115 0.324 0.628 0.889 0.694 CB 1.677 37 residues pruned to eliminate duplicates Z: 23 27.501 2.163 0.589 0.603 0.864 0.727 CB 1.791 23 residues pruned to eliminate duplicates Z: 51 33.502 2.103 0.567 0.544 0.880 0.620 CB 1.565 51 residues pruned to eliminate duplicates Z: 32 28.246 2.057 0.624 0.515 0.903 0.645 CB 1.656 32 residues pruned to eliminate duplicates Z: 26 33.388 2.164 0.611 0.611 0.960 0.800 CA 1.796 26 residues pruned to eliminate duplicates Z: 41 26.687 2.043 0.334 0.548 0.900 0.650 CB 1.642 41 residues pruned to eliminate duplicates Z: 50 33.380 2.124 0.599 0.549 0.878 0.592 CB 1.524 50 residues pruned to eliminate duplicates Z: 37 30.396 2.128 0.458 0.615 0.889 0.750 CB 1.647 37 residues pruned to eliminate duplicates Z: 40 29.884 2.123 0.359 0.557 0.923 0.718 CA 1.700 40 residues pruned to eliminate duplicates Z: 14 16.425 2.155 0.136 0.703 0.923 0.692 CB 1.675 14 residues pruned to eliminate duplicates Z: 15 14.922 2.135 0.056 0.693 0.929 0.571 CB 1.596 15 residues pruned to eliminate duplicates Z: 34 33.339 2.216 0.399 0.663 0.909 0.697 CA 1.771 34 residues pruned to eliminate duplicates Z: 37 30.426 2.131 0.386 0.602 0.917 0.722 CA 1.699 37 residues pruned to eliminate duplicates Z: 61 41.054 2.171 0.503 0.616 0.883 0.717 CB 1.647 61 residues pruned to eliminate duplicates Z: 38 32.123 2.129 0.416 0.579 0.919 0.730 CA 1.767 38 residues pruned to eliminate duplicates Z: 40 30.145 2.083 0.397 0.584 0.897 0.692 CA 1.706 40 residues pruned to eliminate duplicates Z: 13 14.986 2.028 0.531 0.613 0.750 0.667 CB 1.669 13 residues pruned to eliminate duplicates Z: 16 13.796 2.012 0.273 0.603 0.867 0.667 CB 1.455 16 residues pruned to eliminate duplicates Z: 60 41.154 2.155 0.421 0.644 0.949 0.746 CB 1.612 60 residues pruned to eliminate duplicates Z: 13 13.560 1.733 0.774 0.629 0.917 0.583 CB 1.230 11 residues pruned to eliminate duplicates Z: 12 11.551 1.763 0.358 0.765 1.000 0.636 CB 1.150 12 residues pruned to eliminate duplicates Z: 13 5.405 1.576 0.681 0.396 0.750 0.417 CB 0.876 9 residues pruned to eliminate duplicates Z: 9 12.427 1.760 0.465 0.854 1.000 0.750 CB 1.258 9 residues pruned to eliminate duplicates Z: 8 6.646 1.724 0.418 0.724 0.714 0.429 CB 1.175 8 residues pruned to eliminate duplicates Z: 7 3.851 1.513 0.757 0.542 0.667 0.500 N 0.851 7 residues pruned to eliminate duplicates Z: 16 10.744 1.738 0.635 0.567 0.867 0.600 CB 1.056 17 residues pruned to eliminate duplicates Z: 11 16.287 1.726 0.871 0.865 1.000 0.900 CA 1.168 11 residues pruned to eliminate duplicates Z: 11 13.635 1.707 0.846 0.798 0.900 0.600 N 1.171 11 residues pruned to eliminate duplicates Z: 8 3.535 1.612 0.655 0.515 0.571 0.571 CA 0.864 8 residues pruned to eliminate duplicates Z: 20 11.868 1.666 0.565 0.567 0.842 0.526 CB 1.161 19 residues pruned to eliminate duplicates Z: 7 12.136 1.716 1.096 0.774 1.000 0.667 N 1.082 7 residues pruned to eliminate duplicates Z: 12 16.261 1.732 0.911 0.836 0.909 0.636 CA 1.220 12 residues pruned to eliminate duplicates Z: 25 25.080 2.037 0.740 0.543 1.000 0.542 CB 1.385 25 residues pruned to eliminate duplicates Z: 25 22.184 2.059 0.651 0.549 0.917 0.458 CB 1.385 25 residues pruned to eliminate duplicates Z: 38 18.813 1.865 0.554 0.429 0.838 0.568 CB 1.371 38 residues pruned to eliminate duplicates Z: 21 21.232 2.065 0.682 0.569 0.900 0.650 CB 1.421 21 residues pruned to eliminate duplicates Z: 22 15.394 1.914 0.613 0.495 0.810 0.429 CB 1.351 22 residues pruned to eliminate duplicates Z: 24 25.743 2.124 0.632 0.607 1.000 0.652 CB 1.399 24 residues pruned to eliminate duplicates Z: 25 27.739 2.107 0.573 0.572 1.000 0.542 CB 1.594 25 residues pruned to eliminate duplicates Z: 25 24.872 2.063 0.679 0.603 0.958 0.583 CB 1.387 25 residues pruned to eliminate duplicates Z: 40 21.378 1.951 0.645 0.445 0.872 0.462 CB 1.295 40 residues pruned to eliminate duplicates Z: 26 24.441 2.035 0.555 0.569 0.960 0.600 CB 1.506 26 residues pruned to eliminate duplicates Z: 25 24.690 2.062 0.659 0.576 0.917 0.458 CB 1.495 25 residues pruned to eliminate duplicates Z: 20 28.357 2.134 0.775 0.620 0.947 0.579 CB 1.619 20 residues pruned to eliminate duplicates Z: 24 28.708 2.117 0.774 0.603 0.957 0.565 CB 1.510 25 residues pruned to eliminate duplicates Z: 6 4.232 1.566 0.782 0.440 0.800 0.800 N 0.903 6 residues pruned to eliminate duplicates Z: 20 11.380 1.937 0.452 0.485 0.842 0.632 CB 1.118 20 residues pruned to eliminate duplicates Z: 26 22.748 2.055 0.520 0.538 0.960 0.640 CB 1.463 26 residues pruned to eliminate duplicates Z: 14 7.370 1.826 0.197 0.333 0.769 0.385 CB 1.459 14 residues pruned to eliminate duplicates Z: 18 11.100 1.873 0.465 0.451 0.824 0.529 CB 1.252 18 residues pruned to eliminate duplicates Z: 21 8.316 1.742 0.352 0.338 0.800 0.300 CB 1.178 21 residues pruned to eliminate duplicates Z: 61 27.376 1.930 0.515 0.512 0.883 0.533 CB 1.352 61 residues pruned to eliminate duplicates Z: 13 7.256 1.757 0.391 0.372 0.917 0.417 CB 1.072 13 residues pruned to eliminate duplicates Z: 40 18.311 1.866 0.458 0.464 0.897 0.513 CB 1.245 40 residues pruned to eliminate duplicates Z: 34 27.263 2.002 0.523 0.552 0.970 0.545 CB 1.527 33 residues pruned to eliminate duplicates Z: 6 4.695 1.831 0.685 0.142 0.800 0.400 CA 1.325 6 residues pruned to eliminate duplicates Z: 34 25.274 2.021 0.407 0.549 0.970 0.606 CB 1.522 34 residues pruned to eliminate duplicates Z: 10 8.864 1.794 0.663 0.399 0.778 0.556 CB 1.417 10 residues pruned to eliminate duplicates Z: 20 20.920 2.017 0.426 0.631 0.947 0.737 CB 1.558 20 residues pruned to eliminate duplicates Z: 61 31.905 2.017 0.502 0.542 0.900 0.583 CB 1.451 59 residues pruned to eliminate duplicates Z: 12 21.922 2.033 0.405 0.888 1.000 1.000 CA 1.667 12 residues pruned to eliminate duplicates Z: 34 21.560 1.975 0.349 0.488 0.909 0.576 CB 1.569 34 residues pruned to eliminate duplicates Z: 57 31.926 2.038 0.390 0.553 0.929 0.589 CB 1.540 57 residues pruned to eliminate duplicates Z: 16 17.867 2.037 0.287 0.651 0.933 0.600 CB 1.638 16 residues pruned to eliminate duplicates Z: 27 21.823 1.970 0.560 0.529 0.923 0.731 CB 1.466 27 residues pruned to eliminate duplicates Z: 26 24.304 2.055 0.407 0.580 0.960 0.560 CB 1.622 26 residues pruned to eliminate duplicates Z: 24 26.935 2.115 0.494 0.628 0.957 0.696 CB 1.648 24 residues pruned to eliminate duplicates Z: 34 22.827 2.003 0.350 0.530 0.909 0.576 CB 1.570 34 residues pruned to eliminate duplicates Z: 25 23.499 2.064 0.394 0.605 0.958 0.708 CB 1.573 25 residues pruned to eliminate duplicates Z: 24 25.799 2.093 0.529 0.614 0.957 0.652 CB 1.578 24 residues pruned to eliminate duplicates Z: 16 11.980 1.945 0.347 0.480 0.933 0.600 CB 1.291 16 residues pruned to eliminate duplicates Z: 17 15.007 1.953 0.492 0.523 0.938 0.562 CB 1.342 17 residues pruned to eliminate duplicates Z: 16 17.941 1.931 0.573 0.507 1.000 0.600 CB 1.515 16 residues pruned to eliminate duplicates Z: 37 15.051 1.815 0.417 0.388 0.889 0.472 CB 1.236 29 residues pruned to eliminate duplicates Z: 9 18.297 2.257 0.517 0.715 1.000 0.625 CB 1.555 19 residues pruned to eliminate duplicates Z: 9 16.090 2.055 0.381 0.751 1.000 0.625 CB 1.603 9 residues pruned to eliminate duplicates Z: 16 15.428 2.055 0.334 0.500 1.000 0.667 CB 1.453 16 residues pruned to eliminate duplicates Z: 33 23.126 2.008 0.324 0.563 1.000 0.688 CB 1.447 33 residues pruned to eliminate duplicates Z: 19 11.909 1.791 0.636 0.462 0.833 0.556 CB 1.194 19 residues pruned to eliminate duplicates Z: 51 33.855 2.066 0.605 0.551 0.900 0.660 CA 1.527 59 residues pruned to eliminate duplicates Z: 10 11.819 1.898 0.644 0.767 0.778 0.556 CB 1.281 10 residues pruned to eliminate duplicates Z: 19 11.275 1.824 0.437 0.521 0.833 0.556 CB 1.192 19 residues pruned to eliminate duplicates Z: 23 29.319 2.072 0.726 0.727 0.955 0.773 CA 1.492 23 residues pruned to eliminate duplicates Z: 20 33.177 2.257 0.737 0.789 0.947 0.842 CA 1.589 20 residues pruned to eliminate duplicates Z: 28 24.765 1.921 0.720 0.567 0.963 0.667 CA 1.404 28 residues pruned to eliminate duplicates Z: 22 30.298 2.109 0.833 0.724 0.905 0.714 CA 1.545 22 residues pruned to eliminate duplicates Z: 24 28.709 2.099 0.599 0.697 1.000 0.609 CA 1.490 24 residues pruned to eliminate duplicates Z: 19 32.867 2.239 0.788 0.784 1.000 0.833 CA 1.507 19 residues pruned to eliminate duplicates Z: 21 35.470 2.204 0.857 0.765 1.000 0.700 CA 1.532 21 residues pruned to eliminate duplicates Z: 22 33.143 2.203 0.820 0.722 0.952 0.714 CA 1.550 22 residues pruned to eliminate duplicates Z: 21 34.245 2.165 0.909 0.771 1.000 0.700 CA 1.458 21 residues pruned to eliminate duplicates Z: 19 33.420 2.259 0.781 0.797 0.944 0.722 CA 1.598 19 residues pruned to eliminate duplicates Z: 23 33.319 2.114 0.892 0.742 0.955 0.636 CA 1.497 24 residues pruned to eliminate duplicates Z: 14 28.715 2.226 0.681 0.893 0.923 0.385 CA 1.656 14 residues pruned to eliminate duplicates Z: 20 34.109 2.191 0.924 0.754 0.947 0.526 CA 1.562 20 residues pruned to eliminate duplicates Z: 23 33.253 2.082 0.881 0.724 1.000 0.545 CA 1.479 23 residues pruned to eliminate duplicates Z: 20 36.598 2.242 0.896 0.786 0.947 0.737 CA 1.622 20 residues pruned to eliminate duplicates Z: 22 30.357 2.142 0.810 0.610 1.000 0.476 CA 1.540 22 residues pruned to eliminate duplicates Z: 20 38.536 2.231 0.956 0.806 1.000 0.579 CA 1.551 20 residues pruned to eliminate duplicates Z: 22 30.915 2.130 0.836 0.762 0.952 0.667 CA 1.436 22 residues pruned to eliminate duplicates Z: 21 33.041 2.198 0.829 0.776 0.950 0.550 CA 1.516 21 residues pruned to eliminate duplicates Z: 22 34.588 2.186 0.817 0.789 1.000 0.619 CA 1.474 22 residues pruned to eliminate duplicates Z: 22 31.248 2.191 0.827 0.788 0.905 0.619 CA 1.461 22 residues pruned to eliminate duplicates Z: 16 21.756 2.036 0.660 0.735 0.867 0.600 CB 1.553 16 residues pruned to eliminate duplicates Z: 21 22.653 1.982 0.535 0.761 0.900 0.700 CA 1.468 19 residues pruned to eliminate duplicates Z: 16 24.809 1.947 0.666 0.829 1.000 0.600 N 1.486 16 residues pruned to eliminate duplicates Z: 25 24.224 1.850 0.659 0.725 0.958 0.667 CB 1.372 25 residues pruned to eliminate duplicates Z: 21 22.280 2.018 0.505 0.748 0.900 0.600 CB 1.461 15 residues pruned to eliminate duplicates Z: 16 21.401 1.960 0.493 0.858 1.000 0.800 CB 1.391 16 residues pruned to eliminate duplicates Z: 23 20.383 1.947 0.397 0.775 0.909 0.636 CB 1.377 22 residues pruned to eliminate duplicates Z: 15 24.112 2.057 0.775 0.816 1.000 0.857 CB 1.341 15 residues pruned to eliminate duplicates Z: 24 22.840 1.917 0.597 0.715 0.957 0.652 CB 1.338 23 residues pruned to eliminate duplicates Z: 15 27.652 2.022 0.745 0.883 1.000 0.857 N 1.515 15 residues pruned to eliminate duplicates Z: 22 20.990 1.993 0.573 0.686 0.905 0.714 CB 1.362 22 residues pruned to eliminate duplicates Z: 19 25.978 2.108 0.589 0.741 0.944 0.778 CB 1.559 19 residues pruned to eliminate duplicates Z: 18 28.460 2.114 0.752 0.753 1.000 0.706 CB 1.487 22 residues pruned to eliminate duplicates Z: 17 26.599 2.043 0.734 0.761 1.000 0.812 CB 1.489 17 residues pruned to eliminate duplicates Z: 21 23.152 1.994 0.622 0.681 0.950 0.600 CB 1.426 21 residues pruned to eliminate duplicates Z: 19 24.775 2.093 0.587 0.759 0.944 0.667 CB 1.478 19 residues pruned to eliminate duplicates Z: 20 24.065 2.047 0.584 0.698 0.947 0.526 CB 1.501 20 residues pruned to eliminate duplicates Z: 21 23.913 1.976 0.481 0.761 1.000 0.700 CB 1.449 21 residues pruned to eliminate duplicates Z: 23 22.979 1.944 0.488 0.729 1.000 0.636 CB 1.378 23 residues pruned to eliminate duplicates Z: 20 10.051 1.686 0.518 0.471 0.737 0.474 CB 1.259 23 residues pruned to eliminate duplicates Z: 7 11.578 1.798 0.800 0.665 1.000 0.667 CA 1.254 7 residues pruned to eliminate duplicates Z: 11 13.919 1.851 0.725 0.625 0.900 0.700 CB 1.362 11 residues pruned to eliminate duplicates Z: 9 9.585 1.865 0.369 0.496 1.000 0.750 CB 1.333 9 residues pruned to eliminate duplicates Z: 8 10.917 1.860 0.850 0.598 0.857 0.429 N 1.275 8 residues pruned to eliminate duplicates Z: 12 6.720 1.817 0.638 0.407 0.727 0.545 CB 1.032 12 residues pruned to eliminate duplicates Z: 11 9.649 1.819 0.486 0.445 0.900 0.500 CB 1.328 11 residues pruned to eliminate duplicates Z: 13 7.084 1.810 0.373 0.437 0.750 0.500 CB 1.171 13 residues pruned to eliminate duplicates Z: 13 5.373 1.856 0.412 0.340 0.583 0.250 CB 1.207 13 residues pruned to eliminate duplicates Z: 11 10.143 1.843 0.407 0.548 0.900 0.400 CB 1.311 11 residues pruned to eliminate duplicates Z: 15 9.455 1.761 0.373 0.538 0.714 0.357 CB 1.410 15 residues pruned to eliminate duplicates Z: 22 8.515 1.807 0.429 0.384 0.619 0.286 CB 1.314 19 residues pruned to eliminate duplicates Z: 27 14.012 1.809 0.345 0.427 0.846 0.423 N 1.439 33 residues pruned to eliminate duplicates Z: 6 3.454 1.713 0.182 0.206 1.000 0.200 CA 1.081 6 residues pruned to eliminate duplicates Z: 13 5.296 1.745 0.248 0.205 0.833 0.333 CB 1.194 13 residues pruned to eliminate duplicates Z: 9 8.631 1.933 0.446 0.496 0.750 0.375 N 1.462 9 residues pruned to eliminate duplicates Z: 12 6.828 1.777 0.082 0.397 0.909 0.727 N 1.313 12 residues pruned to eliminate duplicates Z: 11 6.551 1.883 0.150 0.348 0.900 0.500 N 1.253 11 residues pruned to eliminate duplicates Z: 10 7.212 1.964 0.254 0.300 0.889 0.444 N 1.374 10 residues pruned to eliminate duplicates Z: 10 5.935 1.914 0.101 0.273 0.889 0.556 CB 1.366 10 residues pruned to eliminate duplicates Z: 21 6.220 1.811 0.158 0.229 0.600 0.250 CB 1.516 19 residues pruned to eliminate duplicates Z: 6 3.180 1.562 0.259 0.187 0.800 0.000 N 1.315 6 residues pruned to eliminate duplicates Z: 10 6.944 1.918 0.168 0.337 0.889 0.556 CB 1.389 10 residues pruned to eliminate duplicates Z: 18 19.668 2.103 0.258 0.659 0.941 0.824 CB 1.653 18 residues pruned to eliminate duplicates Z: 17 19.417 2.092 0.488 0.597 0.875 0.750 CB 1.625 17 residues pruned to eliminate duplicates Z: 16 16.667 2.041 0.302 0.722 0.933 0.800 CA 1.421 16 residues pruned to eliminate duplicates Z: 16 17.759 2.088 0.407 0.620 0.867 0.733 CB 1.608 16 residues pruned to eliminate duplicates Z: 16 23.404 2.126 0.575 0.729 0.933 0.733 CB 1.574 16 residues pruned to eliminate duplicates Z: 16 23.281 2.092 0.634 0.665 1.000 0.733 CA 1.510 16 residues pruned to eliminate duplicates Z: 12 20.834 2.164 0.609 0.842 0.909 0.727 CA 1.479 12 residues pruned to eliminate duplicates Z: 14 21.951 2.288 0.241 0.820 1.000 0.769 CA 1.624 14 residues pruned to eliminate duplicates Z: 17 23.521 2.154 0.478 0.692 1.000 0.750 CB 1.550 17 residues pruned to eliminate duplicates Z: 11 15.399 2.056 0.603 0.658 0.900 0.600 CB 1.417 11 residues pruned to eliminate duplicates Z: 17 21.967 2.120 0.526 0.652 0.938 0.562 CB 1.572 17 residues pruned to eliminate duplicates Z: 29 22.042 1.999 0.649 0.454 0.893 0.464 CB 1.483 29 residues pruned to eliminate duplicates Z: 11 14.630 2.070 0.928 0.640 0.800 0.300 CB 1.271 11 residues pruned to eliminate duplicates 309 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 8 D: 8 E: 11 F: 18 G: 62 H: 19 I: 79 J: 10 K: 45 L: 11 M: 20 CC for partial structure against native data = 26.69 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.474, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.538, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.603, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.595, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.593, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.591, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.590, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.588, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.587, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.586, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2468 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 479 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 32.463 2.219 0.914 0.885 0.938 0.562 CB 1.472 B: 18 27.045 2.133 0.827 0.923 0.941 0.882 CB 1.257 18 residues pruned to eliminate duplicates C: 18 21.427 2.099 1.030 0.835 0.824 0.471 CB 1.109 18 residues pruned to eliminate duplicates D: 16 25.271 2.023 0.541 0.862 1.000 0.733 CB 1.537 E: 21 24.489 2.108 0.711 0.580 0.900 0.600 CB 1.562 F: 18 22.822 2.102 0.709 0.818 0.882 0.647 CB 1.326 18 residues pruned to eliminate duplicates G: 12 24.461 2.131 0.763 0.802 1.000 0.636 CA 1.508 H: 11 15.207 1.972 0.330 0.846 1.000 0.700 CA 1.362 I: 12 15.253 1.860 0.441 0.825 1.000 0.909 CA 1.294 J: 10 12.770 2.132 0.469 0.862 0.889 0.667 CB 1.122 K: 15 25.711 2.078 0.498 0.881 1.000 0.857 N 1.599 15 residues pruned to eliminate duplicates L: 11 15.753 2.074 0.213 0.832 1.000 0.800 CA 1.487 10 residues pruned to eliminate duplicates M: 10 14.074 2.073 0.248 0.795 0.889 0.667 CA 1.575 10 residues pruned to eliminate duplicates N: 30 14.648 1.868 0.561 0.437 0.793 0.483 CB 1.256 30 residues pruned to eliminate duplicates O: 16 27.225 2.061 0.640 0.836 1.000 0.800 CB 1.557 16 residues pruned to eliminate duplicates P: 15 22.698 2.190 0.792 0.892 0.929 0.643 CB 1.196 15 residues pruned to eliminate duplicates Q: 10 23.132 2.101 0.498 0.890 1.000 0.889 CB 1.762 12 residues pruned to eliminate duplicates R: 11 18.452 2.081 0.252 0.842 1.000 0.700 CB 1.668 11 residues pruned to eliminate duplicates S: 39 30.598 2.070 0.437 0.630 0.921 0.684 CB 1.604 24 residues pruned to eliminate duplicates T: 7 6.333 1.610 0.336 0.637 0.833 0.667 CB 1.268 U: 16 23.389 2.048 0.441 0.859 1.000 0.867 CA 1.506 16 residues pruned to eliminate duplicates V: 7 7.961 1.858 0.466 0.701 0.833 0.833 CB 1.192 W: 11 13.765 2.039 0.357 0.883 1.000 0.900 CB 1.138 10 residues pruned to eliminate duplicates X: 22 34.739 2.188 0.750 0.699 0.905 0.667 CB 1.825 24 residues pruned to eliminate duplicates Y: 11 13.661 2.114 0.121 0.904 1.000 0.800 CB 1.298 11 residues pruned to eliminate duplicates Z: 41 29.848 2.062 0.546 0.549 0.875 0.600 CB 1.613 35 residues pruned to eliminate duplicates Z: 14 27.264 2.194 0.698 0.904 0.923 0.769 N 1.565 Z: 15 25.122 2.026 0.496 0.914 1.000 0.714 N 1.566 15 residues pruned to eliminate duplicates Z: 15 29.332 2.130 1.055 0.857 0.857 0.500 CA 1.539 14 residues pruned to eliminate duplicates Z: 12 15.383 1.950 0.418 0.860 1.000 0.818 CB 1.233 11 residues pruned to eliminate duplicates Z: 11 14.356 2.077 0.556 0.900 0.900 0.600 CB 1.115 11 residues pruned to eliminate duplicates Z: 9 12.601 2.152 0.329 0.852 0.750 0.500 CA 1.536 Z: 30 29.080 2.084 0.542 0.576 0.931 0.586 CB 1.678 30 residues pruned to eliminate duplicates Z: 10 21.047 2.211 0.657 0.810 0.889 0.667 N 1.644 10 residues pruned to eliminate duplicates Z: 14 26.070 2.177 0.680 0.861 0.923 0.769 N 1.573 14 residues pruned to eliminate duplicates Z: 14 21.634 2.212 0.367 0.868 1.000 0.692 CA 1.451 14 residues pruned to eliminate duplicates Z: 7 9.622 1.843 0.465 0.796 1.000 0.500 CB 1.123 7 residues pruned to eliminate duplicates Z: 11 18.363 2.074 0.384 0.904 1.000 0.900 CB 1.441 12 residues pruned to eliminate duplicates Z: 9 13.150 1.893 0.255 0.826 1.000 0.875 CA 1.476 Z: 14 19.029 1.905 0.637 0.848 1.000 0.615 CA 1.255 Z: 14 31.408 2.204 0.686 0.921 1.000 0.615 CA 1.649 14 residues pruned to eliminate duplicates Z: 8 14.926 1.980 0.521 0.876 1.000 0.714 CA 1.361 8 residues pruned to eliminate duplicates Z: 10 19.996 2.030 0.488 0.900 1.000 0.889 CA 1.577 10 residues pruned to eliminate duplicates Z: 23 17.563 1.960 0.480 0.542 0.818 0.545 CB 1.514 23 residues pruned to eliminate duplicates Z: 10 16.477 2.167 0.018 0.916 1.000 0.889 N 1.758 10 residues pruned to eliminate duplicates Z: 20 15.398 2.049 0.313 0.368 0.842 0.579 CB 1.796 20 residues pruned to eliminate duplicates Z: 16 19.735 1.991 0.442 0.885 0.933 0.933 CA 1.373 16 residues pruned to eliminate duplicates Z: 6 10.876 2.106 0.312 0.770 1.000 0.600 CB 1.386 6 residues pruned to eliminate duplicates Z: 9 18.642 2.126 0.645 0.872 1.000 0.750 CA 1.374 9 residues pruned to eliminate duplicates Z: 16 24.940 2.197 0.541 0.843 1.000 0.800 CA 1.416 16 residues pruned to eliminate duplicates Z: 6 5.646 1.996 0.312 0.795 0.800 0.600 CB 0.931 6 residues pruned to eliminate duplicates Z: 8 4.399 1.937 -0.039 0.744 1.000 1.000 CB 0.718 Z: 14 25.733 2.209 0.484 0.886 1.000 0.923 CA 1.571 14 residues pruned to eliminate duplicates Z: 18 25.460 2.124 0.752 0.831 0.882 0.765 CB 1.413 18 residues pruned to eliminate duplicates Z: 40 28.835 2.103 0.474 0.562 0.872 0.744 CB 1.608 40 residues pruned to eliminate duplicates Z: 13 20.468 2.065 0.588 0.865 0.917 0.750 CA 1.440 14 residues pruned to eliminate duplicates Z: 13 23.646 2.085 0.849 0.880 0.917 0.583 CA 1.400 13 residues pruned to eliminate duplicates Z: 16 21.866 2.021 0.527 0.817 0.933 0.667 CB 1.488 16 residues pruned to eliminate duplicates Z: 9 11.035 1.754 0.549 0.801 1.000 0.750 N 1.103 7 residues pruned to eliminate duplicates Z: 9 11.557 2.217 0.025 0.849 0.750 0.625 CB 1.778 9 residues pruned to eliminate duplicates Z: 12 21.952 2.134 0.703 0.903 0.909 0.545 CA 1.428 12 residues pruned to eliminate duplicates Z: 30 25.864 2.005 0.592 0.660 0.931 0.621 CA 1.393 30 residues pruned to eliminate duplicates Z: 14 33.314 2.186 0.924 0.880 1.000 0.462 N 1.592 15 residues pruned to eliminate duplicates Z: 10 13.219 2.061 0.067 0.737 1.000 0.667 CB 1.621 10 residues pruned to eliminate duplicates Z: 16 25.517 2.040 0.662 0.810 1.000 0.733 CB 1.483 16 residues pruned to eliminate duplicates Z: 8 9.299 2.081 0.435 0.631 0.857 0.429 CA 1.213 8 residues pruned to eliminate duplicates Z: 9 8.137 1.529 1.404 0.782 0.750 0.375 CB 0.814 8 residues pruned to eliminate duplicates Z: 17 12.826 1.894 0.548 0.466 0.875 0.562 CB 1.294 12 residues pruned to eliminate duplicates Z: 41 14.927 1.797 0.534 0.406 0.800 0.475 CB 1.182 41 residues pruned to eliminate duplicates Z: 17 25.623 2.133 0.718 0.875 0.938 0.562 CB 1.356 17 residues pruned to eliminate duplicates Z: 13 7.267 1.958 -0.002 0.328 0.833 0.583 N 1.555 Z: 6 5.822 1.973 0.763 0.486 0.800 0.600 CB 0.949 Z: 15 22.171 2.071 0.415 0.873 0.929 0.786 CA 1.587 15 residues pruned to eliminate duplicates Z: 11 21.486 2.069 0.851 0.866 0.900 0.300 CB 1.443 11 residues pruned to eliminate duplicates Z: 12 13.185 1.765 0.417 0.810 1.000 0.727 CA 1.213 12 residues pruned to eliminate duplicates Z: 10 13.100 2.037 0.041 0.875 1.000 1.000 CA 1.498 10 residues pruned to eliminate duplicates Z: 8 12.160 1.774 0.967 0.770 1.000 0.714 CB 1.037 9 residues pruned to eliminate duplicates Z: 12 12.458 1.690 0.474 0.787 0.909 0.455 CA 1.289 Z: 14 8.476 1.693 0.699 0.424 0.923 0.615 CB 0.958 6 residues pruned to eliminate duplicates Z: 12 5.406 1.637 0.375 0.370 0.727 0.455 N 1.144 8 residues pruned to eliminate duplicates Z: 10 3.762 1.756 0.304 0.309 0.556 0.333 N 1.218 7 residues pruned to eliminate duplicates Z: 19 27.876 2.151 0.577 0.681 0.944 0.778 CA 1.737 19 residues pruned to eliminate duplicates Z: 6 4.717 1.759 0.418 0.587 0.800 0.800 CB 0.973 Z: 11 20.892 2.087 0.986 0.848 0.800 0.600 CB 1.477 11 residues pruned to eliminate duplicates Z: 12 16.832 1.949 0.673 0.720 0.909 0.727 CA 1.404 12 residues pruned to eliminate duplicates Z: 17 27.173 2.042 0.799 0.912 1.000 0.562 CB 1.309 17 residues pruned to eliminate duplicates Z: 8 17.547 2.248 0.519 0.796 1.000 0.714 CA 1.498 9 residues pruned to eliminate duplicates Z: 11 24.592 2.124 0.802 0.834 1.000 0.600 CA 1.524 11 residues pruned to eliminate duplicates Z: 13 26.380 2.287 0.436 0.920 1.000 0.833 CA 1.632 13 residues pruned to eliminate duplicates Z: 14 26.749 2.172 0.565 0.874 1.000 0.615 CA 1.589 14 residues pruned to eliminate duplicates Z: 19 6.818 1.690 0.232 0.392 0.778 0.444 CB 1.113 Z: 8 8.024 1.680 0.520 0.515 0.857 0.714 N 1.365 Z: 16 18.769 2.110 0.398 0.529 0.933 0.667 CB 1.710 16 residues pruned to eliminate duplicates Z: 11 19.462 1.947 0.673 0.859 1.000 0.700 CB 1.390 11 residues pruned to eliminate duplicates Z: 17 26.362 2.140 0.756 0.914 0.938 0.938 CB 1.323 17 residues pruned to eliminate duplicates Z: 11 16.727 2.099 0.465 0.809 0.900 0.700 CA 1.460 11 residues pruned to eliminate duplicates Z: 8 8.946 2.011 0.179 0.781 0.857 0.714 CA 1.299 8 residues pruned to eliminate duplicates Z: 16 21.415 2.022 0.453 0.798 0.933 0.667 CA 1.553 16 residues pruned to eliminate duplicates Z: 12 28.224 2.212 0.826 0.917 1.000 0.455 CA 1.487 12 residues pruned to eliminate duplicates Z: 35 24.407 2.031 0.645 0.583 0.882 0.647 CB 1.312 25 residues pruned to eliminate duplicates Z: 7 6.161 1.776 0.176 0.468 1.000 0.667 O 1.244 Z: 12 20.677 1.985 0.711 0.817 1.000 0.636 CA 1.394 12 residues pruned to eliminate duplicates Z: 16 23.141 2.021 0.605 0.877 0.933 0.667 CA 1.433 16 residues pruned to eliminate duplicates Z: 16 29.917 2.190 0.942 0.874 0.933 0.533 CB 1.416 16 residues pruned to eliminate duplicates Z: 18 28.182 2.146 0.978 0.840 0.824 0.529 CB 1.459 18 residues pruned to eliminate duplicates Z: 18 24.931 2.119 0.733 0.889 0.882 0.706 CB 1.344 18 residues pruned to eliminate duplicates Z: 6 3.305 1.930 0.183 0.321 0.800 0.000 CB 0.986 Z: 10 24.612 2.178 0.708 0.894 1.000 0.889 CA 1.582 10 residues pruned to eliminate duplicates Z: 7 4.152 1.462 0.451 0.338 0.833 0.500 N 1.145 Z: 16 24.456 2.132 0.762 0.899 0.933 0.867 CB 1.287 16 residues pruned to eliminate duplicates Z: 9 20.124 2.268 0.503 0.877 1.000 0.500 CB 1.515 11 residues pruned to eliminate duplicates Z: 9 5.881 1.822 0.378 0.421 0.750 0.625 CA 1.199 9 residues pruned to eliminate duplicates Z: 12 19.504 1.999 0.601 0.881 0.909 0.727 CA 1.464 12 residues pruned to eliminate duplicates Z: 15 27.228 2.261 0.919 0.900 0.929 0.786 CB 1.291 15 residues pruned to eliminate duplicates Z: 7 12.058 2.251 0.145 0.793 1.000 0.833 CB 1.476 7 residues pruned to eliminate duplicates Z: 17 22.197 2.121 0.740 0.885 0.938 0.875 CA 1.158 17 residues pruned to eliminate duplicates Z: 26 27.622 2.175 0.680 0.674 0.880 0.600 CB 1.464 26 residues pruned to eliminate duplicates Z: 17 27.482 2.180 0.896 0.873 0.938 0.688 CB 1.292 17 residues pruned to eliminate duplicates Z: 23 21.699 2.058 0.675 0.565 0.909 0.636 CB 1.387 23 residues pruned to eliminate duplicates Z: 9 8.985 1.650 0.316 0.910 1.000 0.875 CA 1.037 Z: 10 22.080 2.198 0.535 0.833 1.000 0.778 CA 1.636 10 residues pruned to eliminate duplicates Z: 10 18.160 2.177 0.195 0.882 1.000 0.778 CB 1.684 10 residues pruned to eliminate duplicates Z: 20 26.593 2.151 0.604 0.762 0.947 0.789 CA 1.479 20 residues pruned to eliminate duplicates Z: 7 7.036 1.768 0.176 0.513 1.000 0.667 CA 1.363 7 residues pruned to eliminate duplicates Z: 11 18.977 2.196 0.450 0.902 1.000 0.900 CA 1.344 11 residues pruned to eliminate duplicates Z: 8 15.540 2.151 0.543 0.897 0.857 0.286 CB 1.478 8 residues pruned to eliminate duplicates Z: 16 25.433 2.037 0.596 0.843 1.000 0.667 CA 1.504 16 residues pruned to eliminate duplicates Z: 28 20.595 1.959 0.714 0.491 0.852 0.593 CB 1.397 27 residues pruned to eliminate duplicates Z: 12 14.709 1.992 0.273 0.786 0.909 0.727 CA 1.497 12 residues pruned to eliminate duplicates Z: 9 9.983 1.681 0.565 0.808 1.000 0.625 CB 1.026 Z: 15 16.119 2.029 0.439 0.557 0.929 0.571 CB 1.503 9 residues pruned to eliminate duplicates Z: 14 10.019 1.763 0.338 0.482 0.923 0.385 CB 1.300 14 residues pruned to eliminate duplicates Z: 6 6.793 1.669 0.445 0.657 1.000 0.800 CB 1.089 6 residues pruned to eliminate duplicates Z: 6 2.163 1.384 0.129 0.384 0.600 0.400 N 1.168 6 residues pruned to eliminate duplicates Z: 13 23.258 2.048 0.631 0.874 1.000 0.917 CA 1.463 13 residues pruned to eliminate duplicates Z: 12 21.111 2.040 0.709 0.842 1.000 0.727 CA 1.361 12 residues pruned to eliminate duplicates Z: 14 7.014 1.556 0.242 0.322 0.923 0.385 CB 1.326 14 residues pruned to eliminate duplicates Z: 10 15.077 2.150 -0.008 0.875 1.000 0.778 N 1.714 10 residues pruned to eliminate duplicates 6 1.947 1.757 0.249 0.738 0.600 0.400 CB 0.534 ? Z: 6 5.105 1.678 0.017 0.759 1.000 1.000 N 1.062 Z: 20 16.075 1.984 0.492 0.374 0.947 0.526 CB 1.505 20 residues pruned to eliminate duplicates Z: 8 14.534 2.147 0.326 0.850 0.857 0.429 CB 1.668 8 residues pruned to eliminate duplicates Z: 7 6.121 1.916 -0.141 0.703 1.000 0.667 N 1.262 7 residues pruned to eliminate duplicates Z: 10 4.957 1.719 0.137 0.355 0.889 0.667 CA 1.113 5 residues pruned to eliminate duplicates Z: 9 9.391 1.568 0.510 0.558 1.000 0.750 CB 1.326 9 residues pruned to eliminate duplicates Z: 10 16.718 1.855 0.830 0.872 0.889 0.778 CA 1.345 12 residues pruned to eliminate duplicates Z: 12 5.105 1.840 0.267 0.344 0.909 0.636 CB 0.860 12 residues pruned to eliminate duplicates Z: 11 14.196 2.010 0.203 0.866 1.000 0.900 CB 1.359 11 residues pruned to eliminate duplicates Z: 16 20.586 2.135 0.331 0.889 0.933 0.933 CA 1.443 16 residues pruned to eliminate duplicates Z: 11 7.060 1.440 0.558 0.362 0.900 0.400 CB 1.283 Z: 8 10.693 1.588 0.820 0.864 1.000 0.571 CA 1.025 8 residues pruned to eliminate duplicates Z: 18 19.865 1.941 0.540 0.635 0.941 0.706 CA 1.509 20 residues pruned to eliminate duplicates Z: 31 23.254 2.009 0.451 0.647 0.900 0.667 CA 1.411 28 residues pruned to eliminate duplicates Z: 10 7.483 1.632 0.787 0.645 0.778 0.444 CB 0.960 9 residues pruned to eliminate duplicates Z: 18 28.984 2.163 1.079 0.892 0.941 0.706 CB 1.193 18 residues pruned to eliminate duplicates Z: 16 23.340 2.021 0.566 0.837 1.000 0.733 CB 1.423 16 residues pruned to eliminate duplicates Z: 15 20.994 1.938 0.557 0.880 1.000 0.571 CB 1.347 15 residues pruned to eliminate duplicates Z: 9 4.384 1.476 0.207 0.536 0.875 0.750 N 0.959 Z: 18 8.681 1.800 0.362 0.437 0.941 0.588 CB 0.975 19 residues pruned to eliminate duplicates Z: 31 26.144 2.079 0.493 0.540 0.900 0.667 CB 1.643 31 residues pruned to eliminate duplicates Z: 10 17.183 2.089 0.198 0.868 1.000 1.000 N 1.673 10 residues pruned to eliminate duplicates Z: 7 7.182 1.777 -0.028 0.848 1.000 0.833 CB 1.258 7 residues pruned to eliminate duplicates Z: 12 16.579 1.924 0.492 0.889 1.000 0.636 CB 1.254 11 residues pruned to eliminate duplicates Z: 7 13.583 2.292 0.251 0.730 1.000 0.833 CB 1.572 7 residues pruned to eliminate duplicates Z: 16 22.952 2.014 0.454 0.873 1.000 0.933 CA 1.474 16 residues pruned to eliminate duplicates Z: 6 12.682 1.870 0.770 0.629 1.000 0.800 CA 1.518 6 residues pruned to eliminate duplicates Z: 7 5.220 1.551 0.372 0.574 0.833 0.833 O 1.118 7 residues pruned to eliminate duplicates Z: 34 30.453 2.112 0.494 0.627 0.909 0.606 CB 1.640 34 residues pruned to eliminate duplicates Z: 8 5.100 1.709 0.078 0.810 0.714 0.714 CA 1.118 6 residues pruned to eliminate duplicates Z: 31 29.370 2.177 0.370 0.651 0.900 0.667 CA 1.737 31 residues pruned to eliminate duplicates Z: 7 6.463 1.656 0.424 0.664 1.000 0.667 CB 0.961 Z: 10 5.607 1.557 0.667 0.296 0.778 0.444 CB 1.164 8 residues pruned to eliminate duplicates Z: 19 14.405 2.078 0.320 0.492 0.778 0.611 CB 1.603 22 residues pruned to eliminate duplicates Z: 18 6.752 1.758 0.264 0.313 0.882 0.471 CB 1.027 18 residues pruned to eliminate duplicates Z: 8 11.782 2.101 0.613 0.797 0.714 0.571 CA 1.419 8 residues pruned to eliminate duplicates Z: 38 45.397 2.181 0.791 0.699 1.000 0.703 CB 1.594 48 residues pruned to eliminate duplicates 6 1.964 1.159 0.426 0.637 0.800 0.800 CB 0.585 ? Z: 11 20.703 2.045 0.512 0.850 1.000 0.800 CB 1.567 10 residues pruned to eliminate duplicates Z: 6 4.105 1.556 0.749 0.480 0.600 0.400 CA 1.147 Z: 9 12.260 1.941 0.548 0.639 1.000 0.750 CA 1.267 9 residues pruned to eliminate duplicates Z: 10 9.005 1.739 0.784 0.588 0.889 0.667 CB 1.001 Z: 12 14.394 1.876 0.303 0.892 1.000 0.727 CB 1.275 11 residues pruned to eliminate duplicates Z: 13 5.123 1.719 0.321 0.341 0.667 0.417 CB 1.161 11 residues pruned to eliminate duplicates Z: 18 6.400 1.691 0.221 0.418 0.882 0.588 CB 0.928 16 residues pruned to eliminate duplicates Z: 9 13.839 1.793 0.654 0.879 1.000 0.875 CA 1.196 9 residues pruned to eliminate duplicates Z: 9 14.232 1.866 0.719 0.775 1.000 0.625 CA 1.230 9 residues pruned to eliminate duplicates Z: 11 7.748 1.831 0.341 0.454 0.900 0.600 CB 1.162 11 residues pruned to eliminate duplicates Z: 7 9.018 1.841 0.509 0.502 1.000 0.500 CA 1.322 6 residues pruned to eliminate duplicates Z: 8 14.032 1.641 0.893 0.885 1.000 0.857 CA 1.232 9 residues pruned to eliminate duplicates Z: 9 13.101 1.622 1.023 0.898 0.875 0.750 CA 1.154 9 residues pruned to eliminate duplicates Z: 45 40.666 2.170 0.693 0.667 0.932 0.682 CB 1.535 43 residues pruned to eliminate duplicates Z: 9 5.724 1.494 0.216 0.588 0.875 0.750 CA 1.170 8 residues pruned to eliminate duplicates Z: 10 3.957 1.500 0.016 0.498 0.889 0.556 CB 0.975 Z: 6 2.125 1.476 0.277 0.301 0.600 0.600 CB 1.050 Z: 10 8.904 1.626 0.609 0.544 0.889 0.667 CA 1.222 9 residues pruned to eliminate duplicates Z: 7 6.604 1.797 0.322 0.455 1.000 0.833 CA 1.188 7 residues pruned to eliminate duplicates Z: 11 2.828 1.495 0.327 0.224 0.600 0.300 N 1.038 Z: 10 7.488 1.775 0.475 0.810 0.667 0.222 CB 1.092 10 residues pruned to eliminate duplicates Z: 6 3.776 1.306 0.114 0.571 1.000 0.800 CA 1.084 Z: 6 2.355 1.434 0.085 0.476 0.600 0.600 CB 1.156 Z: 13 5.671 1.449 0.190 0.476 0.917 0.667 CB 1.061 14 residues pruned to eliminate duplicates Z: 7 2.472 1.490 0.230 0.464 0.667 0.500 CB 0.857 Z: 10 23.592 2.154 0.528 0.908 1.000 1.000 N 1.698 10 residues pruned to eliminate duplicates Z: 10 3.949 1.556 0.107 0.323 0.778 0.667 CB 1.194 10 residues pruned to eliminate duplicates 6 1.944 1.412 0.054 0.515 1.000 0.600 CB 0.576 ? Z: 11 19.176 2.123 0.241 0.889 1.000 0.700 CA 1.656 11 residues pruned to eliminate duplicates 6 1.846 1.675 -0.170 0.300 0.600 0.400 CB 1.238 ? Z: 10 15.536 1.917 0.639 0.878 1.000 0.667 CA 1.196 10 residues pruned to eliminate duplicates Z: 7 9.896 1.641 0.542 0.852 1.000 0.833 CA 1.181 7 residues pruned to eliminate duplicates Z: 14 15.508 1.819 0.450 0.895 1.000 0.769 CB 1.169 14 residues pruned to eliminate duplicates Z: 10 13.394 2.110 0.100 0.794 0.889 0.556 CA 1.673 10 residues pruned to eliminate duplicates Z: 7 6.928 1.621 0.726 0.667 0.833 0.833 CA 1.040 7 residues pruned to eliminate duplicates Z: 17 22.419 2.175 0.498 0.850 0.938 0.812 CA 1.359 17 residues pruned to eliminate duplicates Z: 6 2.289 1.727 0.066 0.415 0.600 0.400 CB 1.013 Z: 6 2.372 1.338 0.373 0.392 1.000 0.400 O 0.648 Z: 8 2.636 1.442 0.178 0.289 0.857 0.714 CB 0.867 Z: 10 15.691 1.971 0.524 0.881 1.000 0.556 CB 1.261 10 residues pruned to eliminate duplicates Z: 11 6.946 1.693 0.372 0.494 1.000 0.800 CB 0.951 Z: 8 16.321 2.033 0.781 0.892 1.000 0.571 CB 1.224 12 residues pruned to eliminate duplicates Z: 19 26.084 2.043 0.690 0.772 0.944 0.611 CB 1.481 19 residues pruned to eliminate duplicates Z: 11 14.821 1.777 0.408 0.875 1.000 0.900 CA 1.363 12 residues pruned to eliminate duplicates Z: 13 11.419 1.749 0.528 0.789 0.833 0.667 CB 1.148 13 residues pruned to eliminate duplicates Z: 12 14.727 1.986 0.472 0.752 0.909 0.909 CB 1.334 12 residues pruned to eliminate duplicates Z: 7 3.847 1.310 0.248 0.654 1.000 0.667 N 0.832 Z: 18 21.727 2.163 0.514 0.525 0.882 0.765 CB 1.779 18 residues pruned to eliminate duplicates Z: 10 4.652 1.425 0.338 0.459 0.889 0.556 CB 0.954 Z: 8 4.977 1.691 0.442 0.495 0.714 0.714 CB 1.085 8 residues pruned to eliminate duplicates Z: 6 2.663 1.741 0.133 0.288 0.600 0.600 CA 1.277 Z: 14 26.277 2.229 0.694 0.887 0.923 0.846 CA 1.508 14 residues pruned to eliminate duplicates Z: 7 6.050 1.543 0.349 0.526 1.000 0.500 N 1.156 Z: 8 8.296 1.791 0.241 0.757 1.000 0.571 CB 1.122 8 residues pruned to eliminate duplicates Z: 22 14.427 1.921 0.292 0.569 0.905 0.619 CB 1.312 22 residues pruned to eliminate duplicates Z: 12 15.427 1.735 0.571 0.855 1.000 0.818 CA 1.259 13 residues pruned to eliminate duplicates Z: 6 8.816 1.930 0.508 0.811 0.800 0.600 CB 1.292 6 residues pruned to eliminate duplicates Z: 11 4.894 1.626 -0.035 0.566 0.800 0.500 CB 1.157 11 residues pruned to eliminate duplicates Z: 7 3.752 1.538 -0.032 0.404 1.000 0.667 N 1.139 Z: 7 7.187 1.834 -0.045 0.635 1.000 0.833 C 1.476 Z: 14 23.592 2.237 0.436 0.858 1.000 0.692 CA 1.500 14 residues pruned to eliminate duplicates Z: 37 25.912 2.054 0.495 0.598 0.889 0.667 CB 1.441 37 residues pruned to eliminate duplicates Z: 6 4.411 1.304 0.263 0.852 1.000 0.600 CB 0.886 Z: 8 14.085 1.934 0.844 0.703 1.000 0.714 CA 1.241 8 residues pruned to eliminate duplicates Z: 7 3.278 1.416 -0.067 0.448 1.000 0.667 CB 1.069 Z: 7 7.477 1.870 0.192 0.646 0.833 0.667 N 1.433 Z: 10 9.680 1.740 1.136 0.546 1.000 0.556 CB 0.830 10 residues pruned to eliminate duplicates Z: 14 6.058 1.854 0.167 0.266 0.769 0.385 N 1.318 13 residues pruned to eliminate duplicates Z: 8 15.627 2.237 0.498 0.876 0.857 0.714 CB 1.495 8 residues pruned to eliminate duplicates Z: 13 7.261 1.540 0.087 0.584 1.000 0.750 CA 1.155 13 residues pruned to eliminate duplicates Z: 33 20.662 1.930 0.335 0.561 0.906 0.562 CB 1.474 32 residues pruned to eliminate duplicates Z: 9 11.986 1.611 0.832 0.885 0.875 0.750 CB 1.185 8 residues pruned to eliminate duplicates Z: 7 3.647 1.603 0.254 0.461 0.833 0.667 CB 0.925 Z: 6 3.239 1.321 0.680 0.298 0.800 0.400 CA 1.022 Using tripeptides from previous cycle as seeds Z: 8 16.566 1.618 1.166 0.867 1.000 0.571 CA 1.307 9 residues pruned to eliminate duplicates Z: 8 17.671 1.609 1.248 0.918 1.000 0.571 CB 1.302 8 residues pruned to eliminate duplicates Z: 7 12.407 1.530 1.001 0.877 1.000 0.667 CA 1.201 7 residues pruned to eliminate duplicates Z: 6 6.935 1.578 0.670 0.799 0.800 0.600 N 1.132 6 residues pruned to eliminate duplicates Z: 8 8.916 1.527 0.901 0.766 0.857 0.714 CB 1.070 8 residues pruned to eliminate duplicates Z: 10 5.425 1.462 1.072 0.610 0.667 0.444 CA 0.807 10 residues pruned to eliminate duplicates Z: 12 14.738 1.996 0.441 0.837 0.909 0.727 CB 1.270 12 residues pruned to eliminate duplicates Z: 17 16.251 1.994 0.654 0.544 0.812 0.500 CB 1.453 15 residues pruned to eliminate duplicates Z: 11 15.362 2.108 0.274 0.898 1.000 0.700 CB 1.293 11 residues pruned to eliminate duplicates Z: 12 14.884 2.042 0.566 0.728 0.909 0.636 CB 1.258 12 residues pruned to eliminate duplicates Z: 10 17.548 2.223 0.711 0.887 0.889 0.889 CB 1.248 10 residues pruned to eliminate duplicates Z: 10 16.673 2.192 0.801 0.874 0.889 0.889 CB 1.153 10 residues pruned to eliminate duplicates Z: 12 19.470 2.010 0.750 0.815 0.909 0.545 CB 1.395 12 residues pruned to eliminate duplicates Z: 10 21.166 2.216 0.708 0.915 1.000 0.778 CB 1.318 10 residues pruned to eliminate duplicates Z: 9 15.669 2.077 0.412 0.746 1.000 0.375 CA 1.516 9 residues pruned to eliminate duplicates Z: 9 15.180 2.004 0.416 0.689 1.000 0.500 CA 1.591 9 residues pruned to eliminate duplicates Z: 12 14.662 1.928 0.757 0.521 0.909 0.455 N 1.407 10 residues pruned to eliminate duplicates Z: 8 15.014 1.973 0.934 0.814 0.857 0.429 CA 1.321 11 residues pruned to eliminate duplicates Z: 9 12.591 1.983 0.660 0.676 0.875 0.625 CA 1.314 9 residues pruned to eliminate duplicates Z: 11 9.807 1.856 0.270 0.545 0.900 0.400 CA 1.398 11 residues pruned to eliminate duplicates Z: 12 15.460 1.892 0.630 0.628 0.909 0.364 N 1.473 12 residues pruned to eliminate duplicates Z: 9 19.873 1.911 0.974 0.775 1.000 0.625 CA 1.460 9 residues pruned to eliminate duplicates Z: 17 5.872 1.797 0.245 0.216 0.875 0.375 CB 1.048 17 residues pruned to eliminate duplicates Z: 19 6.053 1.814 0.275 0.210 0.833 0.444 CB 1.042 19 residues pruned to eliminate duplicates Z: 6 4.606 1.398 0.902 0.271 1.000 0.600 N 1.004 Z: 6 4.175 1.877 0.151 0.359 1.000 0.800 CB 1.006 Z: 6 3.019 1.512 0.814 0.283 0.800 0.400 CA 0.786 12 residues pruned to eliminate duplicates Z: 48 45.157 2.216 0.639 0.650 0.936 0.617 CB 1.684 46 residues pruned to eliminate duplicates Z: 6 4.163 1.782 0.114 0.338 0.800 0.400 CB 1.399 6 residues pruned to eliminate duplicates Z: 44 43.818 2.188 0.718 0.652 0.953 0.744 CB 1.619 44 residues pruned to eliminate duplicates Z: 19 36.262 2.219 1.083 0.787 1.000 0.611 CB 1.437 19 residues pruned to eliminate duplicates Z: 29 33.320 2.169 0.768 0.686 0.964 0.750 CB 1.436 29 residues pruned to eliminate duplicates Z: 25 33.250 2.263 0.689 0.746 1.000 0.750 CB 1.425 25 residues pruned to eliminate duplicates Z: 32 26.109 2.046 0.697 0.583 0.968 0.710 CB 1.289 32 residues pruned to eliminate duplicates Z: 25 35.230 2.268 0.760 0.772 1.000 0.833 CB 1.416 25 residues pruned to eliminate duplicates Z: 25 37.780 2.267 0.742 0.777 1.000 0.792 CB 1.529 25 residues pruned to eliminate duplicates Z: 26 36.329 2.229 0.789 0.745 0.960 0.720 CB 1.524 26 residues pruned to eliminate duplicates Z: 26 40.486 2.251 0.909 0.737 1.000 0.800 CB 1.523 26 residues pruned to eliminate duplicates Z: 19 25.107 2.037 0.945 0.825 0.889 0.667 CB 1.269 19 residues pruned to eliminate duplicates Z: 26 28.367 2.172 0.625 0.674 1.000 0.600 CB 1.369 26 residues pruned to eliminate duplicates Z: 27 35.312 2.174 0.851 0.722 0.962 0.615 CB 1.464 27 residues pruned to eliminate duplicates Z: 30 29.627 2.089 0.775 0.650 0.966 0.621 CB 1.336 30 residues pruned to eliminate duplicates Z: 29 32.078 2.158 0.911 0.666 0.929 0.571 CB 1.358 29 residues pruned to eliminate duplicates Z: 26 37.735 2.218 0.979 0.734 0.960 0.560 CB 1.451 26 residues pruned to eliminate duplicates Z: 62 52.120 2.202 0.669 0.671 0.984 0.738 CB 1.577 62 residues pruned to eliminate duplicates Z: 18 31.910 2.182 1.068 0.867 0.941 0.882 CB 1.333 18 residues pruned to eliminate duplicates Z: 64 49.714 2.177 0.720 0.635 0.921 0.746 CB 1.601 64 residues pruned to eliminate duplicates Z: 40 33.941 2.066 0.662 0.598 0.897 0.718 CB 1.605 40 residues pruned to eliminate duplicates Z: 47 50.842 2.220 0.748 0.676 0.978 0.565 CB 1.680 47 residues pruned to eliminate duplicates Z: 27 30.421 2.044 0.714 0.576 0.962 0.500 CA 1.646 27 residues pruned to eliminate duplicates Z: 25 26.146 2.182 0.486 0.567 0.917 0.708 CA 1.683 25 residues pruned to eliminate duplicates Z: 17 22.038 2.155 0.467 0.538 0.938 0.625 CB 1.791 17 residues pruned to eliminate duplicates Z: 26 26.770 2.126 0.562 0.536 0.880 0.640 CB 1.769 26 residues pruned to eliminate duplicates Z: 23 16.805 1.973 0.561 0.368 0.818 0.500 CB 1.638 23 residues pruned to eliminate duplicates Z: 41 25.574 2.053 0.406 0.541 0.850 0.675 CB 1.583 41 residues pruned to eliminate duplicates Z: 26 26.924 2.098 0.577 0.541 0.920 0.640 CA 1.700 26 residues pruned to eliminate duplicates Z: 27 27.084 2.112 0.594 0.543 0.885 0.731 CB 1.711 27 residues pruned to eliminate duplicates Z: 22 19.794 2.043 0.714 0.493 0.810 0.524 N 1.534 22 residues pruned to eliminate duplicates Z: 21 17.833 2.034 0.367 0.452 0.900 0.550 CB 1.674 21 residues pruned to eliminate duplicates Z: 37 30.113 2.114 0.440 0.614 0.889 0.694 CA 1.665 37 residues pruned to eliminate duplicates Z: 40 27.422 2.122 0.284 0.573 0.872 0.641 CB 1.723 40 residues pruned to eliminate duplicates Z: 37 29.083 2.115 0.457 0.625 0.889 0.667 CB 1.573 37 residues pruned to eliminate duplicates Z: 32 24.624 2.051 0.477 0.517 0.871 0.613 CB 1.649 32 residues pruned to eliminate duplicates Z: 26 25.029 2.140 0.575 0.580 0.880 0.720 CB 1.562 26 residues pruned to eliminate duplicates Z: 26 25.992 2.091 0.671 0.566 0.840 0.720 CA 1.662 26 residues pruned to eliminate duplicates Z: 25 31.305 2.165 0.617 0.607 0.917 0.708 CA 1.799 25 residues pruned to eliminate duplicates Z: 27 29.808 2.070 0.593 0.591 0.962 0.615 CB 1.690 27 residues pruned to eliminate duplicates Z: 36 36.688 2.191 0.583 0.644 0.914 0.800 CB 1.709 36 residues pruned to eliminate duplicates Z: 37 37.303 2.131 0.581 0.638 0.917 0.750 CA 1.769 37 residues pruned to eliminate duplicates Z: 11 13.588 2.154 0.055 0.813 0.900 0.800 CB 1.600 11 residues pruned to eliminate duplicates Z: 35 33.695 2.189 0.454 0.662 0.912 0.794 CB 1.713 35 residues pruned to eliminate duplicates Z: 63 46.831 2.153 0.618 0.633 0.952 0.726 CB 1.583 63 residues pruned to eliminate duplicates Z: 34 34.216 2.179 0.521 0.664 0.909 0.697 CB 1.699 34 residues pruned to eliminate duplicates Z: 39 31.078 2.143 0.445 0.597 0.868 0.684 CB 1.709 39 residues pruned to eliminate duplicates Z: 13 17.697 2.094 0.515 0.642 0.917 0.833 CB 1.538 13 residues pruned to eliminate duplicates Z: 11 20.630 2.071 0.551 0.888 0.900 0.700 CA 1.627 11 residues pruned to eliminate duplicates Z: 11 19.409 2.104 0.433 0.809 1.000 0.800 CA 1.554 11 residues pruned to eliminate duplicates Z: 11 21.989 2.104 0.533 0.892 0.900 0.800 CA 1.721 11 residues pruned to eliminate duplicates Z: 11 19.168 2.129 0.446 0.805 1.000 0.600 CA 1.509 11 residues pruned to eliminate duplicates Z: 11 9.087 1.576 0.857 0.514 0.900 0.700 CB 1.077 11 residues pruned to eliminate duplicates Z: 10 9.866 1.755 0.498 0.566 0.889 0.444 CB 1.320 8 residues pruned to eliminate duplicates Z: 11 11.088 1.716 0.506 0.880 1.000 0.800 CB 0.983 12 residues pruned to eliminate duplicates Z: 11 16.559 1.889 0.602 0.857 1.000 0.700 CA 1.275 11 residues pruned to eliminate duplicates Z: 7 4.241 1.891 0.356 0.802 0.667 0.333 CB 0.778 7 residues pruned to eliminate duplicates Z: 9 8.621 1.818 0.585 0.673 0.750 0.375 CB 1.202 8 residues pruned to eliminate duplicates Z: 11 15.147 1.864 0.591 0.833 1.000 0.700 CA 1.212 11 residues pruned to eliminate duplicates Z: 15 10.347 1.692 0.697 0.532 0.857 0.429 CB 1.088 12 residues pruned to eliminate duplicates Z: 11 15.263 1.849 0.458 0.865 1.000 0.800 CB 1.312 11 residues pruned to eliminate duplicates Z: 17 7.829 1.666 0.463 0.547 0.750 0.500 CB 1.022 17 residues pruned to eliminate duplicates Z: 6 3.838 1.480 0.483 0.403 0.800 0.400 CA 1.082 6 residues pruned to eliminate duplicates Z: 14 14.624 1.800 0.580 0.778 0.923 0.538 CB 1.209 14 residues pruned to eliminate duplicates Z: 15 11.327 1.502 0.787 0.651 0.857 0.643 N 1.143 15 residues pruned to eliminate duplicates Z: 13 7.733 1.772 0.620 0.303 0.750 0.333 N 1.291 10 residues pruned to eliminate duplicates Z: 9 7.574 1.610 0.472 0.528 1.000 0.500 CB 1.099 Z: 12 14.149 1.934 0.160 0.795 1.000 0.818 CB 1.468 12 residues pruned to eliminate duplicates Z: 47 27.586 1.996 0.509 0.548 0.891 0.609 CB 1.446 62 residues pruned to eliminate duplicates Z: 12 14.292 1.900 0.316 0.837 0.909 0.909 CA 1.418 12 residues pruned to eliminate duplicates Z: 24 29.615 2.108 0.491 0.656 1.000 0.696 CB 1.699 24 residues pruned to eliminate duplicates Z: 26 21.262 2.026 0.317 0.596 0.960 0.560 CB 1.515 26 residues pruned to eliminate duplicates Z: 24 27.323 2.115 0.423 0.637 1.000 0.739 CB 1.665 24 residues pruned to eliminate duplicates Z: 24 18.014 1.902 0.361 0.586 0.870 0.696 CB 1.537 24 residues pruned to eliminate duplicates Z: 26 23.075 2.054 0.439 0.563 0.920 0.480 CB 1.596 26 residues pruned to eliminate duplicates Z: 26 22.149 2.058 0.367 0.625 0.920 0.680 CB 1.521 26 residues pruned to eliminate duplicates Z: 59 28.668 2.011 0.462 0.488 0.862 0.517 CB 1.503 59 residues pruned to eliminate duplicates Z: 25 22.900 2.084 0.340 0.618 0.958 0.625 CB 1.562 25 residues pruned to eliminate duplicates Z: 25 22.829 2.104 0.320 0.646 0.917 0.625 CB 1.597 25 residues pruned to eliminate duplicates Z: 15 11.408 2.042 0.331 0.438 0.786 0.500 CB 1.521 15 residues pruned to eliminate duplicates Z: 15 14.435 1.961 0.497 0.493 0.929 0.429 CB 1.425 15 residues pruned to eliminate duplicates Z: 22 18.373 2.025 0.508 0.500 0.905 0.524 CB 1.452 22 residues pruned to eliminate duplicates Z: 59 29.920 2.019 0.377 0.535 0.931 0.603 CB 1.467 61 residues pruned to eliminate duplicates Z: 10 18.109 2.175 0.373 0.740 1.000 0.778 CB 1.630 10 residues pruned to eliminate duplicates Z: 26 23.292 2.050 0.472 0.571 0.960 0.640 CB 1.502 26 residues pruned to eliminate duplicates Z: 38 21.621 1.881 0.674 0.403 0.919 0.486 CB 1.361 38 residues pruned to eliminate duplicates Z: 25 23.638 2.069 0.418 0.614 0.958 0.667 CB 1.539 25 residues pruned to eliminate duplicates Z: 18 14.342 1.927 0.511 0.503 0.941 0.471 CB 1.266 18 residues pruned to eliminate duplicates Z: 18 14.639 1.894 0.594 0.468 0.882 0.353 CB 1.377 18 residues pruned to eliminate duplicates Z: 26 20.921 2.041 0.313 0.609 0.960 0.640 CB 1.466 26 residues pruned to eliminate duplicates Z: 35 24.436 2.069 0.401 0.613 0.882 0.647 CB 1.472 35 residues pruned to eliminate duplicates Z: 19 14.921 1.971 0.665 0.421 0.833 0.444 CB 1.396 19 residues pruned to eliminate duplicates Z: 19 22.035 2.115 0.640 0.728 0.944 0.611 CA 1.290 19 residues pruned to eliminate duplicates Z: 18 25.888 2.149 0.805 0.734 0.941 0.706 CA 1.393 18 residues pruned to eliminate duplicates Z: 18 25.921 2.179 0.655 0.708 0.941 0.765 CA 1.533 18 residues pruned to eliminate duplicates Z: 16 29.504 2.327 0.645 0.774 1.000 0.933 CA 1.562 16 residues pruned to eliminate duplicates Z: 20 26.522 2.084 0.827 0.719 0.895 0.632 CA 1.465 20 residues pruned to eliminate duplicates Z: 18 28.487 2.216 0.798 0.670 0.941 0.765 CA 1.575 18 residues pruned to eliminate duplicates Z: 18 24.364 2.233 0.500 0.738 0.941 0.588 CA 1.514 18 residues pruned to eliminate duplicates Z: 16 33.084 2.310 0.781 0.801 1.000 0.733 CA 1.596 16 residues pruned to eliminate duplicates Z: 18 27.078 2.212 0.706 0.672 0.941 0.824 CA 1.578 18 residues pruned to eliminate duplicates Z: 19 31.017 2.184 0.836 0.764 0.944 0.611 CA 1.527 19 residues pruned to eliminate duplicates Z: 18 30.872 2.243 0.904 0.737 0.941 0.471 CA 1.506 18 residues pruned to eliminate duplicates Z: 18 33.592 2.227 0.763 0.721 1.000 0.647 CA 1.699 18 residues pruned to eliminate duplicates Z: 18 29.390 2.217 0.727 0.760 0.941 0.529 CA 1.569 18 residues pruned to eliminate duplicates Z: 20 27.869 2.104 0.872 0.676 0.895 0.474 CA 1.543 20 residues pruned to eliminate duplicates Z: 19 31.933 2.170 0.906 0.754 0.944 0.556 CA 1.536 19 residues pruned to eliminate duplicates Z: 20 34.240 2.117 1.037 0.730 1.000 0.421 CA 1.480 19 residues pruned to eliminate duplicates Z: 15 33.064 2.143 1.099 0.889 0.929 0.786 N 1.523 15 residues pruned to eliminate duplicates Z: 15 34.544 2.155 0.959 0.903 1.000 0.429 N 1.558 15 residues pruned to eliminate duplicates Z: 7 8.540 1.851 0.358 0.663 1.000 0.833 CB 1.193 7 residues pruned to eliminate duplicates Z: 30 11.499 1.819 0.254 0.364 0.793 0.517 CB 1.366 29 residues pruned to eliminate duplicates Z: 7 13.670 1.919 0.653 0.783 1.000 0.500 CB 1.371 7 residues pruned to eliminate duplicates Z: 8 6.361 1.917 0.839 0.431 0.857 0.571 CB 0.854 8 residues pruned to eliminate duplicates Z: 18 6.718 1.799 0.211 0.359 0.765 0.412 CB 1.138 18 residues pruned to eliminate duplicates Z: 10 4.433 1.834 0.804 0.366 0.667 0.333 CB 0.774 10 residues pruned to eliminate duplicates Z: 18 8.136 1.712 0.320 0.376 0.882 0.412 CB 1.129 18 residues pruned to eliminate duplicates Z: 17 6.274 1.849 0.218 0.353 0.688 0.500 CB 1.187 17 residues pruned to eliminate duplicates Z: 20 6.866 1.667 0.454 0.397 0.842 0.316 CB 0.860 20 residues pruned to eliminate duplicates Z: 16 7.493 1.805 0.236 0.426 0.867 0.533 CB 1.081 16 residues pruned to eliminate duplicates Z: 13 5.072 1.869 -0.047 0.296 0.667 0.167 N 1.549 13 residues pruned to eliminate duplicates Z: 24 11.240 1.864 0.270 0.409 0.783 0.478 CB 1.392 24 residues pruned to eliminate duplicates Z: 16 9.358 1.903 0.166 0.421 0.933 0.333 CB 1.267 16 residues pruned to eliminate duplicates Z: 21 9.458 1.890 0.235 0.398 0.850 0.350 CB 1.187 21 residues pruned to eliminate duplicates Z: 24 11.067 1.921 0.172 0.396 0.870 0.435 CB 1.316 26 residues pruned to eliminate duplicates Z: 6 3.006 1.284 0.440 0.340 0.800 0.600 N 1.081 6 residues pruned to eliminate duplicates Z: 33 18.977 1.971 0.401 0.464 0.781 0.531 CA 1.613 31 residues pruned to eliminate duplicates Z: 15 20.883 2.015 0.416 0.776 1.000 0.786 CA 1.533 15 residues pruned to eliminate duplicates Z: 17 22.752 2.101 0.513 0.699 1.000 0.812 CA 1.492 16 residues pruned to eliminate duplicates Z: 11 22.220 2.170 0.692 0.897 1.000 0.900 CA 1.371 11 residues pruned to eliminate duplicates Z: 21 20.158 1.997 0.567 0.546 0.900 0.450 CB 1.530 21 residues pruned to eliminate duplicates Z: 18 22.281 2.039 0.836 0.646 0.824 0.588 CA 1.529 18 residues pruned to eliminate duplicates Z: 11 22.644 2.142 1.107 0.673 0.900 0.700 CA 1.503 11 residues pruned to eliminate duplicates Z: 11 22.777 2.217 0.699 0.905 0.900 0.500 CA 1.512 11 residues pruned to eliminate duplicates Z: 13 18.404 1.978 0.949 0.555 0.917 0.333 CA 1.425 13 residues pruned to eliminate duplicates Z: 17 25.682 2.068 0.893 0.705 0.938 0.625 CA 1.452 17 residues pruned to eliminate duplicates Z: 11 24.358 2.123 1.037 0.826 0.900 0.600 CA 1.492 11 residues pruned to eliminate duplicates Z: 11 19.977 2.062 1.066 0.664 0.900 0.500 CA 1.416 11 residues pruned to eliminate duplicates Z: 10 21.445 2.172 0.997 0.744 0.889 0.556 CA 1.490 10 residues pruned to eliminate duplicates Z: 11 5.711 1.631 0.311 0.499 0.800 0.500 CB 1.057 11 residues pruned to eliminate duplicates Z: 13 6.588 1.680 0.286 0.322 0.833 0.500 CB 1.285 13 residues pruned to eliminate duplicates Z: 15 4.314 1.571 0.260 0.299 0.714 0.500 CB 1.020 15 residues pruned to eliminate duplicates Z: 12 5.971 1.714 0.367 0.308 0.818 0.455 CA 1.162 12 residues pruned to eliminate duplicates Z: 10 4.667 1.666 0.471 0.235 0.778 0.556 CA 1.110 10 residues pruned to eliminate duplicates Z: 12 4.352 1.685 0.220 0.264 0.727 0.636 CB 1.148 12 residues pruned to eliminate duplicates Z: 17 6.247 1.583 0.060 0.329 0.938 0.500 CB 1.198 23 residues pruned to eliminate duplicates Z: 16 21.629 2.003 0.447 0.823 1.000 0.800 CA 1.456 16 residues pruned to eliminate duplicates Z: 19 24.801 2.019 0.593 0.765 0.944 0.611 CA 1.522 18 residues pruned to eliminate duplicates Z: 16 22.752 1.999 0.521 0.835 1.000 0.667 N 1.447 16 residues pruned to eliminate duplicates Z: 19 27.699 2.018 0.702 0.815 0.944 0.722 CB 1.531 19 residues pruned to eliminate duplicates Z: 20 27.187 1.974 0.702 0.721 1.000 0.579 CA 1.521 20 residues pruned to eliminate duplicates Z: 14 20.704 2.034 0.650 0.869 0.923 0.769 CA 1.354 14 residues pruned to eliminate duplicates Z: 21 27.714 2.031 0.593 0.753 1.000 0.650 CB 1.529 19 residues pruned to eliminate duplicates Z: 16 28.184 2.068 0.669 0.903 1.000 0.933 CA 1.503 16 residues pruned to eliminate duplicates Z: 15 25.562 2.097 0.534 0.887 1.000 0.643 CA 1.531 15 residues pruned to eliminate duplicates Z: 19 31.189 2.053 0.787 0.771 1.000 0.556 CB 1.578 21 residues pruned to eliminate duplicates Z: 15 24.105 2.070 0.743 0.826 0.929 0.643 CB 1.450 15 residues pruned to eliminate duplicates Z: 19 22.931 2.038 0.654 0.763 0.833 0.667 CB 1.523 19 residues pruned to eliminate duplicates Z: 19 26.400 2.040 0.805 0.770 0.889 0.611 CB 1.496 19 residues pruned to eliminate duplicates Z: 19 26.023 2.043 0.750 0.765 0.889 0.611 CB 1.526 19 residues pruned to eliminate duplicates Z: 22 27.268 1.968 0.653 0.712 1.000 0.762 CA 1.509 21 residues pruned to eliminate duplicates Z: 17 28.327 2.104 0.867 0.732 0.938 0.625 CA 1.560 17 residues pruned to eliminate duplicates Z: 19 27.822 2.049 0.673 0.758 1.000 0.556 CB 1.521 19 residues pruned to eliminate duplicates Z: 13 18.649 2.074 0.650 0.604 1.000 0.583 CB 1.424 13 residues pruned to eliminate duplicates 307 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 8 D: 13 E: 9 F: 18 G: 62 H: 78 I: 47 J: 6 K: 20 L: 9 M: 19 CC for partial structure against native data = 27.22 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.475, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.539, Connect. = 0.706 for dens.mod. cycle 2 = 0.300, Contrast = 0.605, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.598, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.741 for dens.mod. cycle 5 = 0.300, Contrast = 0.593, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.592, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.590, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.589, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.587, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2417 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 494 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 28.135 2.118 0.739 0.879 1.000 0.647 CA 1.343 B: 17 27.136 2.177 0.777 0.889 0.938 0.688 CB 1.347 17 residues pruned to eliminate duplicates C: 16 24.873 2.087 0.506 0.834 1.000 0.867 N 1.532 D: 11 22.829 2.235 0.384 0.831 1.000 0.800 CA 1.754 E: 26 23.696 2.015 0.659 0.534 0.960 0.640 CB 1.428 F: 23 28.144 2.100 0.591 0.645 0.909 0.591 CB 1.726 11 residues pruned to eliminate duplicates G: 16 24.485 2.178 0.666 0.893 0.867 0.333 CB 1.443 17 residues pruned to eliminate duplicates H: 10 13.487 2.244 0.090 0.841 0.778 0.778 N 1.763 I: 17 11.387 2.037 0.194 0.431 0.875 0.438 CB 1.437 17 residues pruned to eliminate duplicates J: 9 17.430 2.324 0.446 0.868 0.750 0.500 CB 1.787 10 residues pruned to eliminate duplicates K: 12 22.442 2.123 0.476 0.854 1.000 0.727 CA 1.595 12 residues pruned to eliminate duplicates L: 8 22.442 2.364 0.349 0.904 1.000 1.000 N 1.895 9 residues pruned to eliminate duplicates M: 11 14.128 2.047 0.123 0.854 0.900 0.800 N 1.595 N: 14 14.679 1.865 0.231 0.913 1.000 0.692 CB 1.255 O: 10 21.933 2.158 0.549 0.799 1.000 0.778 CA 1.684 11 residues pruned to eliminate duplicates P: 7 13.875 1.923 0.665 0.818 1.000 0.833 CB 1.342 Q: 16 20.757 2.043 0.432 0.825 0.933 0.867 N 1.482 16 residues pruned to eliminate duplicates R: 16 16.294 1.811 0.336 0.907 1.000 0.600 CB 1.236 14 residues pruned to eliminate duplicates S: 35 32.748 2.114 0.404 0.676 0.941 0.735 CA 1.710 33 residues pruned to eliminate duplicates T: 39 27.884 2.098 0.433 0.584 0.868 0.711 CB 1.598 36 residues pruned to eliminate duplicates U: 9 13.986 2.140 0.255 0.839 0.875 0.625 CA 1.571 V: 14 26.635 2.274 0.368 0.903 1.000 0.615 CA 1.693 W: 8 15.811 2.229 0.472 0.895 0.857 0.429 CB 1.523 9 residues pruned to eliminate duplicates X: 16 21.380 2.007 0.440 0.833 1.000 0.667 N 1.432 16 residues pruned to eliminate duplicates Y: 15 27.912 2.172 0.712 0.875 0.929 0.571 CB 1.571 14 residues pruned to eliminate duplicates Z: 9 8.219 1.817 0.259 0.646 1.000 0.625 CB 1.108 7 residues pruned to eliminate duplicates Z: 12 17.937 2.001 0.306 0.869 1.000 0.909 N 1.511 11 residues pruned to eliminate duplicates Z: 12 18.639 1.901 0.842 0.828 0.909 0.545 CB 1.330 13 residues pruned to eliminate duplicates Z: 11 13.153 1.946 0.333 0.810 1.000 0.700 CB 1.224 11 residues pruned to eliminate duplicates Z: 13 26.906 2.169 0.817 0.860 1.000 0.833 CA 1.449 Z: 15 23.392 2.129 0.420 0.927 1.000 0.929 CA 1.449 15 residues pruned to eliminate duplicates Z: 16 24.326 2.108 0.664 0.869 0.933 0.533 CB 1.401 15 residues pruned to eliminate duplicates Z: 15 23.211 2.144 0.380 0.903 1.000 0.857 CA 1.494 15 residues pruned to eliminate duplicates Z: 22 19.871 2.025 0.646 0.498 0.905 0.524 CA 1.441 22 residues pruned to eliminate duplicates Z: 16 24.191 2.113 0.462 0.833 1.000 0.733 CA 1.517 16 residues pruned to eliminate duplicates Z: 10 6.202 1.734 0.095 0.468 1.000 0.778 CB 1.125 Z: 12 20.927 2.160 0.614 0.754 1.000 0.545 CA 1.443 12 residues pruned to eliminate duplicates Z: 16 20.889 2.027 0.417 0.840 1.000 0.667 N 1.401 15 residues pruned to eliminate duplicates Z: 13 26.329 2.200 0.842 0.897 1.000 0.833 CA 1.343 13 residues pruned to eliminate duplicates Z: 28 23.044 2.063 0.531 0.530 0.815 0.593 CA 1.673 28 residues pruned to eliminate duplicates Z: 14 23.276 2.242 0.455 0.900 0.923 0.769 CA 1.532 14 residues pruned to eliminate duplicates Z: 17 31.041 2.291 0.607 0.736 0.938 0.688 N 1.819 17 residues pruned to eliminate duplicates Z: 14 23.773 2.034 0.734 0.878 1.000 0.846 CA 1.357 13 residues pruned to eliminate duplicates Z: 12 25.089 2.268 0.666 0.923 1.000 0.909 CA 1.407 12 residues pruned to eliminate duplicates Z: 16 26.173 2.115 0.617 0.813 1.000 0.800 CA 1.505 16 residues pruned to eliminate duplicates Z: 8 11.863 1.997 0.484 0.727 0.857 0.429 CA 1.438 Z: 28 16.530 1.950 0.371 0.405 0.852 0.556 CB 1.544 28 residues pruned to eliminate duplicates Z: 16 25.914 2.101 0.650 0.870 0.933 0.800 CA 1.509 16 residues pruned to eliminate duplicates Z: 11 18.410 2.152 0.675 0.770 0.800 0.600 CA 1.590 11 residues pruned to eliminate duplicates Z: 18 28.747 2.152 0.775 0.901 0.941 0.824 CB 1.385 18 residues pruned to eliminate duplicates Z: 9 4.418 1.747 -0.172 0.577 1.000 0.500 CB 1.003 7 residues pruned to eliminate duplicates Z: 6 16.975 2.378 0.479 0.862 1.000 0.400 CB 1.584 7 residues pruned to eliminate duplicates Z: 51 44.679 2.155 0.729 0.631 0.980 0.740 CB 1.531 44 residues pruned to eliminate duplicates Z: 15 27.405 2.165 0.671 0.894 0.929 0.571 CA 1.564 15 residues pruned to eliminate duplicates Z: 16 23.159 1.946 0.525 0.895 1.000 0.667 N 1.444 16 residues pruned to eliminate duplicates Z: 13 27.233 2.129 0.805 0.887 1.000 0.750 CA 1.475 14 residues pruned to eliminate duplicates Z: 12 21.453 2.111 0.441 0.848 1.000 0.909 CA 1.578 12 residues pruned to eliminate duplicates Z: 11 20.956 2.071 0.382 0.889 1.000 1.000 CA 1.666 11 residues pruned to eliminate duplicates Z: 9 5.856 1.613 0.235 0.512 0.875 0.375 C 1.174 8 residues pruned to eliminate duplicates Z: 9 23.344 2.333 0.298 0.904 1.000 0.875 CA 1.941 9 residues pruned to eliminate duplicates Z: 12 19.826 2.207 0.438 0.908 1.000 0.909 CA 1.338 12 residues pruned to eliminate duplicates Z: 11 19.968 2.074 0.354 0.842 1.000 0.800 CA 1.676 11 residues pruned to eliminate duplicates Z: 7 4.963 1.913 -0.144 0.385 1.000 0.333 N 1.399 Z: 17 21.351 2.157 0.625 0.823 0.938 0.812 CB 1.227 17 residues pruned to eliminate duplicates Z: 13 25.402 2.174 0.770 0.858 1.000 0.667 CA 1.404 13 residues pruned to eliminate duplicates Z: 18 29.186 2.134 0.883 0.866 0.941 0.765 CB 1.370 18 residues pruned to eliminate duplicates Z: 13 18.736 2.186 0.367 0.888 1.000 0.833 CA 1.304 13 residues pruned to eliminate duplicates Z: 8 12.493 1.662 0.763 0.923 1.000 1.000 CA 1.133 Z: 7 11.612 2.331 0.060 0.857 1.000 0.833 CB 1.413 7 residues pruned to eliminate duplicates Z: 14 25.155 2.222 0.360 0.893 1.000 0.846 CA 1.657 14 residues pruned to eliminate duplicates Z: 7 13.635 1.911 0.601 0.833 1.000 0.833 CB 1.365 8 residues pruned to eliminate duplicates Z: 29 21.171 2.002 0.643 0.437 0.857 0.607 CA 1.515 29 residues pruned to eliminate duplicates Z: 12 18.434 1.899 0.631 0.844 0.909 0.818 CA 1.469 Z: 10 6.416 1.870 0.173 0.432 0.667 0.556 CB 1.569 Z: 8 12.465 1.829 0.383 0.809 1.000 0.857 CB 1.422 7 residues pruned to eliminate duplicates Z: 9 12.738 1.848 0.376 0.750 1.000 0.625 CA 1.417 8 residues pruned to eliminate duplicates Z: 11 17.015 2.041 0.369 0.801 1.000 0.800 CA 1.480 10 residues pruned to eliminate duplicates Z: 15 20.359 2.019 0.491 0.831 0.929 0.429 N 1.462 15 residues pruned to eliminate duplicates Z: 8 5.856 1.616 0.415 0.632 1.000 0.714 CB 0.855 Z: 8 13.349 2.274 0.128 0.745 1.000 0.714 CB 1.580 8 residues pruned to eliminate duplicates Z: 29 33.347 2.165 0.648 0.703 0.964 0.786 CB 1.523 29 residues pruned to eliminate duplicates Z: 7 14.727 2.149 0.618 0.790 0.833 0.833 N 1.609 8 residues pruned to eliminate duplicates Z: 11 25.606 2.309 0.738 0.905 0.900 0.300 CA 1.596 11 residues pruned to eliminate duplicates Z: 18 12.350 2.002 0.497 0.420 0.941 0.588 CB 1.155 18 residues pruned to eliminate duplicates Z: 13 25.847 2.174 0.792 0.915 1.000 0.583 CA 1.354 13 residues pruned to eliminate duplicates Z: 18 26.325 2.148 0.846 0.859 0.882 0.706 CB 1.343 18 residues pruned to eliminate duplicates Z: 11 15.502 1.998 0.324 0.819 0.900 0.600 N 1.561 11 residues pruned to eliminate duplicates Z: 9 22.344 2.303 0.544 0.896 1.000 0.625 CB 1.592 10 residues pruned to eliminate duplicates Z: 17 30.321 2.185 0.915 0.883 0.938 0.875 CB 1.398 17 residues pruned to eliminate duplicates Z: 13 11.754 1.921 0.593 0.413 0.833 0.667 CA 1.457 13 residues pruned to eliminate duplicates Z: 15 24.656 2.138 0.530 0.866 1.000 0.857 CA 1.474 15 residues pruned to eliminate duplicates Z: 8 5.442 1.628 0.434 0.644 0.857 0.857 CB 0.899 Z: 9 7.238 1.593 0.448 0.601 0.875 0.625 CB 1.151 8 residues pruned to eliminate duplicates Z: 12 19.415 2.038 0.561 0.857 0.909 0.636 CA 1.492 12 residues pruned to eliminate duplicates Z: 11 24.668 2.080 0.695 0.865 1.000 0.800 CA 1.620 11 residues pruned to eliminate duplicates Z: 15 25.646 2.080 0.515 0.864 1.000 0.786 CA 1.595 15 residues pruned to eliminate duplicates Z: 13 26.488 2.169 0.873 0.885 1.000 0.583 CA 1.360 13 residues pruned to eliminate duplicates Z: 12 24.163 2.075 0.883 0.792 0.909 0.727 CA 1.588 12 residues pruned to eliminate duplicates Z: 25 36.520 2.267 0.713 0.775 1.000 0.750 CB 1.506 25 residues pruned to eliminate duplicates Z: 10 10.887 2.080 0.291 0.881 0.889 0.778 CB 1.101 10 residues pruned to eliminate duplicates Z: 12 23.810 2.139 0.824 0.884 1.000 0.818 CA 1.329 12 residues pruned to eliminate duplicates Z: 11 16.186 1.937 0.566 0.854 1.000 0.900 CA 1.246 12 residues pruned to eliminate duplicates Z: 16 21.793 1.939 0.466 0.896 1.000 0.800 N 1.417 16 residues pruned to eliminate duplicates Z: 11 17.044 1.930 0.746 0.853 0.900 0.800 CA 1.313 11 residues pruned to eliminate duplicates Z: 19 24.594 2.047 1.033 0.794 0.889 0.389 CB 1.211 19 residues pruned to eliminate duplicates Z: 10 22.940 2.021 0.928 0.868 1.000 0.778 N 1.435 10 residues pruned to eliminate duplicates Z: 9 11.065 2.182 0.315 0.760 0.750 0.375 CB 1.443 9 residues pruned to eliminate duplicates Z: 7 8.211 2.001 0.406 0.446 0.833 0.500 CB 1.512 Z: 18 25.372 2.157 0.574 0.798 0.941 0.706 CB 1.483 14 residues pruned to eliminate duplicates Z: 6 2.234 1.640 -0.119 0.311 0.800 0.600 CB 1.066 Z: 9 14.709 1.600 0.843 0.903 1.000 0.750 CB 1.256 8 residues pruned to eliminate duplicates Z: 9 17.943 2.068 0.429 0.882 1.000 0.750 CA 1.554 8 residues pruned to eliminate duplicates Z: 10 16.971 2.093 0.536 0.784 1.000 0.778 CA 1.370 10 residues pruned to eliminate duplicates Z: 17 17.488 2.058 0.648 0.531 0.875 0.625 CB 1.429 17 residues pruned to eliminate duplicates Z: 13 13.406 1.724 0.514 0.548 1.000 0.500 CB 1.416 13 residues pruned to eliminate duplicates Z: 6 4.533 1.505 0.138 0.638 1.000 0.600 CB 1.041 Z: 9 16.543 2.070 0.367 0.893 1.000 1.000 N 1.484 8 residues pruned to eliminate duplicates Z: 19 22.244 2.088 0.546 0.792 0.944 0.667 CB 1.332 19 residues pruned to eliminate duplicates Z: 17 22.594 2.017 0.462 0.825 1.000 0.750 CA 1.445 16 residues pruned to eliminate duplicates Z: 12 24.271 2.210 0.693 0.895 1.000 0.909 CA 1.401 12 residues pruned to eliminate duplicates Z: 6 10.396 2.059 0.193 0.803 1.000 0.800 CA 1.452 6 residues pruned to eliminate duplicates Z: 11 17.230 2.002 0.708 0.812 1.000 0.700 CA 1.214 11 residues pruned to eliminate duplicates Z: 36 21.379 1.960 0.515 0.473 0.943 0.486 CB 1.327 36 residues pruned to eliminate duplicates Z: 17 17.538 1.714 0.369 0.899 1.000 0.938 CB 1.336 16 residues pruned to eliminate duplicates Z: 8 6.104 1.876 -0.038 0.539 1.000 0.714 N 1.230 8 residues pruned to eliminate duplicates Z: 34 21.302 1.974 0.326 0.562 0.970 0.667 CB 1.376 31 residues pruned to eliminate duplicates Z: 14 5.277 1.795 0.057 0.392 0.923 0.462 CB 0.937 5 residues pruned to eliminate duplicates Z: 12 16.004 2.090 0.708 0.751 0.818 0.636 CA 1.321 12 residues pruned to eliminate duplicates Z: 9 13.055 1.753 0.628 0.903 1.000 1.000 CA 1.152 8 residues pruned to eliminate duplicates Z: 12 18.528 1.955 0.383 0.876 1.000 1.000 CA 1.502 12 residues pruned to eliminate duplicates Z: 11 8.222 1.839 0.597 0.502 0.800 0.500 CB 1.105 Z: 11 19.909 2.052 0.390 0.894 1.000 0.800 CA 1.584 11 residues pruned to eliminate duplicates Z: 9 3.563 1.796 0.356 0.226 0.750 0.625 CB 0.950 9 residues pruned to eliminate duplicates Z: 30 32.278 2.122 0.793 0.690 0.931 0.655 CB 1.422 30 residues pruned to eliminate duplicates Z: 18 7.716 1.691 0.375 0.414 0.882 0.412 CB 0.998 9 residues pruned to eliminate duplicates Z: 12 10.351 1.708 0.282 0.851 1.000 0.818 CA 1.055 12 residues pruned to eliminate duplicates Z: 9 13.208 1.687 0.702 0.897 0.875 0.875 CB 1.330 9 residues pruned to eliminate duplicates Z: 7 3.982 1.553 0.582 0.788 1.000 0.833 CB 0.514 Z: 12 16.253 1.926 0.345 0.834 1.000 0.818 CB 1.418 12 residues pruned to eliminate duplicates Z: 10 22.589 2.221 0.377 0.922 1.000 0.889 CB 1.731 10 residues pruned to eliminate duplicates Z: 6 4.869 1.669 0.118 0.816 0.800 0.400 N 1.109 6 residues pruned to eliminate duplicates Z: 8 8.338 1.576 1.174 0.619 0.857 0.714 CB 0.959 Z: 12 7.163 1.805 0.376 0.476 0.818 0.636 CB 1.089 12 residues pruned to eliminate duplicates Z: 14 10.357 1.707 0.448 0.519 0.846 0.538 CB 1.348 Z: 6 4.272 1.517 -0.104 0.689 1.000 0.400 O 1.183 Z: 10 23.548 2.255 0.659 0.882 0.889 0.889 CA 1.707 10 residues pruned to eliminate duplicates Z: 18 29.640 2.165 1.092 0.914 0.941 0.588 CB 1.193 18 residues pruned to eliminate duplicates Z: 19 6.867 1.790 0.154 0.332 0.944 0.556 CB 0.998 18 residues pruned to eliminate duplicates Z: 14 15.041 1.851 0.506 0.918 0.846 0.692 N 1.247 14 residues pruned to eliminate duplicates Z: 6 2.817 1.433 0.384 0.481 0.600 0.600 CB 1.079 Z: 6 10.037 1.957 0.739 0.874 0.800 0.800 CA 1.200 6 residues pruned to eliminate duplicates Z: 16 20.038 1.957 0.446 0.847 0.933 0.867 CA 1.454 16 residues pruned to eliminate duplicates Z: 16 24.098 2.051 0.575 0.825 1.000 0.667 CB 1.454 16 residues pruned to eliminate duplicates Z: 10 14.698 2.005 0.416 0.670 1.000 0.667 CB 1.475 10 residues pruned to eliminate duplicates Z: 11 20.654 2.049 0.590 0.902 1.000 1.000 N 1.429 11 residues pruned to eliminate duplicates Z: 8 4.178 1.563 0.465 0.555 0.714 0.429 CB 0.916 Z: 7 4.286 1.738 0.371 0.480 0.833 0.500 CB 0.899 8 residues pruned to eliminate duplicates Z: 12 16.379 1.893 0.417 0.858 1.000 0.727 CA 1.356 12 residues pruned to eliminate duplicates Z: 8 7.475 1.723 0.450 0.498 0.857 0.429 N 1.323 6 residues pruned to eliminate duplicates Z: 12 9.715 2.048 0.333 0.504 0.909 0.727 CB 1.175 12 residues pruned to eliminate duplicates Z: 8 9.479 1.695 0.227 0.740 1.000 0.714 CA 1.389 8 residues pruned to eliminate duplicates Z: 12 5.688 1.783 0.174 0.396 0.909 0.545 CB 1.006 12 residues pruned to eliminate duplicates Z: 6 3.750 1.814 0.248 0.345 0.600 0.600 CB 1.460 Z: 6 2.545 1.437 0.422 0.530 0.800 0.600 CB 0.676 Z: 14 24.467 2.228 0.520 0.842 1.000 0.769 CA 1.493 14 residues pruned to eliminate duplicates Z: 16 22.174 2.026 0.520 0.841 0.933 0.733 N 1.485 16 residues pruned to eliminate duplicates Z: 15 14.665 2.016 0.206 0.859 1.000 0.714 CA 1.186 15 residues pruned to eliminate duplicates Z: 7 11.290 2.019 0.727 0.826 0.833 0.500 CA 1.196 7 residues pruned to eliminate duplicates Z: 16 16.548 1.794 0.401 0.870 1.000 0.533 CB 1.241 16 residues pruned to eliminate duplicates Z: 10 16.704 2.139 0.159 0.877 1.000 0.889 CA 1.631 10 residues pruned to eliminate duplicates Z: 13 14.933 2.029 0.430 0.812 0.833 0.833 CA 1.359 13 residues pruned to eliminate duplicates Z: 18 28.173 2.181 0.670 0.756 1.000 0.706 CA 1.494 19 residues pruned to eliminate duplicates Z: 15 15.178 1.909 0.622 0.528 0.929 0.357 CB 1.372 15 residues pruned to eliminate duplicates Z: 6 7.440 1.963 0.253 0.543 0.800 0.600 N 1.621 6 residues pruned to eliminate duplicates Z: 6 2.872 1.233 1.100 0.337 0.800 0.400 CB 0.741 Z: 11 6.615 1.898 0.160 0.531 0.800 0.800 CB 1.151 11 residues pruned to eliminate duplicates Z: 17 22.415 2.122 0.447 0.918 1.000 0.938 CB 1.287 17 residues pruned to eliminate duplicates Z: 13 16.998 1.977 0.576 0.795 0.917 0.750 CA 1.327 13 residues pruned to eliminate duplicates Z: 9 8.965 1.635 0.798 0.707 1.000 0.875 CB 0.893 9 residues pruned to eliminate duplicates Z: 14 7.384 1.818 0.354 0.292 0.692 0.308 N 1.516 6 residues pruned to eliminate duplicates Z: 9 2.797 1.727 0.236 0.293 0.625 0.500 CB 0.936 9 residues pruned to eliminate duplicates Z: 10 14.754 1.882 0.661 0.882 0.889 0.889 CA 1.281 10 residues pruned to eliminate duplicates Z: 10 17.659 2.130 0.465 0.818 1.000 0.778 CB 1.431 10 residues pruned to eliminate duplicates Z: 11 16.739 2.048 0.368 0.820 1.000 0.800 CA 1.431 11 residues pruned to eliminate duplicates Z: 6 2.113 1.542 0.473 0.418 0.800 0.400 CB 0.567 Z: 12 15.391 1.857 0.778 0.576 0.909 0.636 CA 1.436 12 residues pruned to eliminate duplicates Z: 12 5.244 1.454 0.294 0.488 0.818 0.636 CB 1.039 12 residues pruned to eliminate duplicates Z: 12 19.194 1.893 0.559 0.791 1.000 0.636 CA 1.519 11 residues pruned to eliminate duplicates Z: 7 7.551 1.999 -0.038 0.721 1.000 1.000 CA 1.313 7 residues pruned to eliminate duplicates Z: 18 22.686 2.043 0.859 0.874 0.941 0.706 CB 1.120 18 residues pruned to eliminate duplicates Z: 8 5.193 1.449 0.056 0.519 1.000 0.714 CA 1.258 Z: 7 3.527 1.655 0.478 0.413 0.500 0.500 CA 1.289 Z: 23 16.578 1.864 0.429 0.595 0.955 0.773 CB 1.269 30 residues pruned to eliminate duplicates Z: 20 12.035 1.826 0.240 0.557 0.842 0.737 CB 1.370 20 residues pruned to eliminate duplicates Z: 13 6.601 1.783 0.301 0.445 0.917 0.667 CB 0.948 13 residues pruned to eliminate duplicates Z: 9 12.515 2.126 0.574 0.874 0.875 0.750 CB 1.100 9 residues pruned to eliminate duplicates 6 0.683 1.354 1.048 0.599 0.800 0.600 CB 0.125 ? Z: 7 2.466 1.235 0.495 0.377 0.667 0.667 N 0.933 Z: 9 12.586 2.216 -0.165 0.911 1.000 1.000 CA 1.705 9 residues pruned to eliminate duplicates Z: 10 17.984 2.183 0.605 0.898 0.778 0.556 CB 1.573 10 residues pruned to eliminate duplicates Z: 8 8.998 1.698 0.345 0.861 0.857 0.714 CB 1.277 8 residues pruned to eliminate duplicates Z: 10 6.330 1.890 0.068 0.780 0.889 0.667 CB 0.919 10 residues pruned to eliminate duplicates Z: 13 10.677 1.756 0.031 0.860 1.000 0.833 CA 1.253 13 residues pruned to eliminate duplicates Z: 27 25.193 2.130 0.447 0.517 0.962 0.692 CA 1.639 27 residues pruned to eliminate duplicates Z: 13 3.693 1.526 0.097 0.346 0.833 0.500 CB 0.903 Z: 9 7.960 1.710 0.688 0.473 0.750 0.625 N 1.335 Z: 22 20.057 1.960 0.545 0.680 0.905 0.714 CB 1.353 22 residues pruned to eliminate duplicates Z: 26 22.031 1.970 0.577 0.543 0.920 0.600 CA 1.478 26 residues pruned to eliminate duplicates Z: 7 11.782 2.041 0.397 0.769 1.000 0.667 CA 1.330 7 residues pruned to eliminate duplicates Z: 13 6.727 1.696 0.384 0.379 0.833 0.583 CB 1.130 13 residues pruned to eliminate duplicates Z: 14 18.578 1.884 0.359 0.903 1.000 0.923 CA 1.435 14 residues pruned to eliminate duplicates Z: 11 4.793 1.903 0.061 0.395 0.900 0.800 CB 0.932 11 residues pruned to eliminate duplicates Z: 6 2.369 1.386 0.017 0.405 1.000 0.600 CB 0.831 Z: 7 4.258 1.618 0.104 0.281 1.000 0.500 CA 1.246 Z: 7 2.662 1.075 0.787 0.358 1.000 0.500 C 0.660 Z: 6 3.341 1.338 0.063 0.823 0.800 0.400 N 0.992 Z: 7 2.403 1.451 0.231 0.332 0.833 0.333 N 0.793 Z: 9 4.222 1.540 0.361 0.500 0.625 0.500 N 1.139 9 residues pruned to eliminate duplicates Z: 10 5.532 1.665 0.545 0.392 1.000 0.667 CB 0.804 9 residues pruned to eliminate duplicates Z: 14 6.217 1.663 0.287 0.353 0.769 0.615 CB 1.228 21 residues pruned to eliminate duplicates Z: 9 7.188 1.835 0.162 0.655 0.750 0.625 CB 1.376 9 residues pruned to eliminate duplicates Z: 12 18.960 2.011 0.674 0.815 1.000 0.636 CA 1.291 12 residues pruned to eliminate duplicates Z: 7 2.575 1.203 0.791 0.250 0.833 0.500 N 0.781 Z: 20 5.607 1.500 0.221 0.228 0.842 0.526 N 1.145 23 residues pruned to eliminate duplicates Z: 7 2.266 1.583 0.016 0.250 0.667 0.500 CB 1.151 7 residues pruned to eliminate duplicates Z: 6 2.034 1.190 0.354 0.366 0.800 0.800 CB 0.814 Z: 8 13.310 1.753 0.680 0.756 1.000 0.857 CB 1.361 8 residues pruned to eliminate duplicates Z: 6 2.862 1.767 -0.136 0.321 0.800 0.400 CB 1.277 Z: 6 9.664 1.698 0.483 0.711 1.000 1.000 N 1.419 Z: 6 6.081 1.557 0.644 0.691 0.800 0.600 CA 1.115 6 residues pruned to eliminate duplicates Z: 8 13.605 2.238 0.205 0.892 1.000 0.571 CB 1.370 8 residues pruned to eliminate duplicates Z: 6 5.695 1.796 0.344 0.489 1.000 0.800 CA 1.067 6 residues pruned to eliminate duplicates Z: 7 4.039 1.598 0.432 0.462 0.833 0.667 CB 0.898 7 residues pruned to eliminate duplicates Z: 11 7.323 1.807 0.181 0.522 0.900 0.600 CB 1.179 11 residues pruned to eliminate duplicates Z: 11 12.668 1.861 0.531 0.789 1.000 0.700 CB 1.090 11 residues pruned to eliminate duplicates Z: 8 12.861 2.017 0.165 0.868 1.000 0.571 CB 1.513 7 residues pruned to eliminate duplicates Z: 9 4.418 1.400 0.694 0.463 0.875 0.625 CB 0.781 Z: 10 14.837 2.011 0.548 0.878 1.000 0.778 CA 1.153 10 residues pruned to eliminate duplicates Z: 10 17.722 2.159 0.329 0.782 1.000 0.556 CA 1.606 10 residues pruned to eliminate duplicates Z: 6 4.126 1.524 0.511 0.424 0.800 0.600 O 1.084 Z: 12 29.633 2.222 0.895 0.878 1.000 0.545 CA 1.540 12 residues pruned to eliminate duplicates Z: 11 5.636 1.550 0.553 0.424 1.000 0.500 CB 0.801 7 residues pruned to eliminate duplicates Z: 7 4.215 1.821 -0.062 0.575 0.833 0.667 CA 1.124 7 residues pruned to eliminate duplicates Z: 10 8.274 1.643 0.339 0.569 1.000 0.778 O 1.173 Z: 9 3.882 1.370 0.483 0.483 0.750 0.625 CB 0.916 Z: 6 4.149 1.343 0.303 0.620 1.000 0.600 CA 0.946 6 residues pruned to eliminate duplicates Z: 10 6.553 1.537 0.689 0.559 0.778 0.444 N 1.022 10 residues pruned to eliminate duplicates 6 1.080 1.272 0.350 0.298 0.400 0.400 N 0.881 ? Z: 15 24.766 2.117 0.426 0.908 1.000 0.857 CA 1.557 15 residues pruned to eliminate duplicates Z: 26 20.056 1.910 0.611 0.534 0.960 0.680 CB 1.313 26 residues pruned to eliminate duplicates 9 1.918 1.464 0.424 0.251 0.500 0.250 N 0.866 ? Z: 15 14.673 1.777 0.441 0.885 0.929 0.429 CB 1.190 15 residues pruned to eliminate duplicates Z: 19 7.950 1.725 0.364 0.365 0.944 0.556 CB 0.975 18 residues pruned to eliminate duplicates Z: 8 12.001 1.704 0.507 0.896 1.000 0.714 CA 1.265 8 residues pruned to eliminate duplicates Z: 8 5.121 1.669 0.527 0.771 0.857 0.714 N 0.697 8 residues pruned to eliminate duplicates Z: 6 2.814 1.218 1.010 0.344 0.800 0.400 CB 0.762 Z: 7 3.568 1.526 0.402 0.474 0.667 0.500 CB 1.049 7 residues pruned to eliminate duplicates Z: 29 14.405 1.951 0.322 0.388 0.857 0.500 CB 1.388 29 residues pruned to eliminate duplicates Z: 8 3.244 1.466 0.082 0.468 0.714 0.429 N 1.118 Z: 13 5.780 1.762 0.306 0.264 0.750 0.333 N 1.265 6 residues pruned to eliminate duplicates Z: 12 8.280 1.726 0.292 0.406 0.909 0.727 CB 1.360 Z: 8 5.503 1.461 0.371 0.616 0.857 0.429 CB 1.085 6 residues pruned to eliminate duplicates Z: 6 2.254 1.408 0.069 0.510 0.600 0.400 CB 1.105 Using tripeptides from previous cycle as seeds Z: 6 2.914 1.351 0.763 0.581 1.000 0.600 CB 0.506 6 residues pruned to eliminate duplicates Z: 12 9.056 1.609 0.677 0.448 0.909 0.455 CB 1.174 14 residues pruned to eliminate duplicates Z: 6 2.148 1.350 -0.005 0.477 1.000 0.600 CA 0.731 Z: 7 12.010 1.754 0.680 0.842 1.000 0.333 CA 1.240 7 residues pruned to eliminate duplicates Z: 9 9.442 1.667 0.716 0.841 0.750 0.375 CA 1.161 9 residues pruned to eliminate duplicates Z: 11 8.889 1.563 0.740 0.715 0.700 0.600 CB 1.215 11 residues pruned to eliminate duplicates Z: 10 12.807 1.695 0.957 0.784 0.889 0.778 CB 1.127 11 residues pruned to eliminate duplicates Z: 6 10.703 1.641 1.037 0.861 1.000 0.800 CA 1.052 6 residues pruned to eliminate duplicates Z: 9 6.176 1.446 0.816 0.699 0.750 0.625 N 0.925 9 residues pruned to eliminate duplicates Z: 17 14.716 1.823 0.261 0.781 1.000 0.625 CB 1.250 17 residues pruned to eliminate duplicates Z: 18 15.074 1.695 0.466 0.748 0.882 0.529 CB 1.336 17 residues pruned to eliminate duplicates Z: 16 16.044 1.842 0.186 0.888 1.000 0.600 CB 1.366 17 residues pruned to eliminate duplicates Z: 17 15.835 1.806 0.302 0.916 0.938 0.688 CB 1.269 17 residues pruned to eliminate duplicates Z: 11 15.894 2.076 0.501 0.904 1.000 0.600 CB 1.149 11 residues pruned to eliminate duplicates Z: 10 12.525 2.170 0.422 0.882 0.889 0.667 CB 1.102 10 residues pruned to eliminate duplicates Z: 11 13.478 2.120 0.585 0.900 0.900 0.600 CB 1.007 11 residues pruned to eliminate duplicates Z: 12 14.226 2.024 0.676 0.810 1.000 0.727 CB 0.966 12 residues pruned to eliminate duplicates Z: 16 13.263 1.799 0.403 0.831 0.867 0.600 CB 1.176 16 residues pruned to eliminate duplicates Z: 11 12.962 2.072 0.575 0.908 0.900 0.700 CB 0.992 11 residues pruned to eliminate duplicates Z: 10 16.963 2.163 0.625 0.916 1.000 0.778 CB 1.136 11 residues pruned to eliminate duplicates Z: 8 17.276 1.971 0.733 0.871 1.000 0.429 CA 1.395 8 residues pruned to eliminate duplicates Z: 24 15.190 1.906 0.547 0.460 0.913 0.478 CB 1.225 22 residues pruned to eliminate duplicates Z: 7 11.205 1.926 0.528 0.758 1.000 0.667 CA 1.236 7 residues pruned to eliminate duplicates Z: 10 8.724 1.833 0.579 0.525 0.778 0.444 CA 1.261 10 residues pruned to eliminate duplicates Z: 11 9.499 1.739 0.759 0.514 0.800 0.200 CA 1.211 11 residues pruned to eliminate duplicates Z: 11 15.455 1.830 0.516 0.721 1.000 0.400 N 1.442 11 residues pruned to eliminate duplicates Z: 11 16.781 1.896 0.743 0.674 0.900 0.800 CA 1.520 11 residues pruned to eliminate duplicates Z: 6 3.391 1.855 0.174 0.175 1.000 0.400 CB 1.032 6 residues pruned to eliminate duplicates Z: 19 5.763 1.781 0.112 0.282 0.889 0.611 CB 0.986 19 residues pruned to eliminate duplicates Z: 12 5.964 1.844 0.165 0.316 1.000 0.727 CB 1.026 12 residues pruned to eliminate duplicates Z: 13 6.275 1.795 0.268 0.362 0.917 0.583 CB 1.007 13 residues pruned to eliminate duplicates Z: 19 5.678 1.796 0.113 0.249 0.889 0.667 CB 1.005 19 residues pruned to eliminate duplicates Z: 20 8.052 1.819 0.270 0.322 0.947 0.526 CB 1.027 20 residues pruned to eliminate duplicates Z: 18 6.879 1.801 0.318 0.347 0.882 0.529 CB 0.940 18 residues pruned to eliminate duplicates Z: 19 6.655 1.814 0.230 0.301 0.944 0.556 CB 0.929 19 residues pruned to eliminate duplicates Z: 18 6.091 1.852 0.146 0.346 0.941 0.471 CB 0.875 18 residues pruned to eliminate duplicates Z: 8 5.920 1.883 0.366 0.477 0.857 0.571 CB 1.039 8 residues pruned to eliminate duplicates Z: 14 7.603 1.795 0.090 0.571 1.000 0.615 CB 1.006 14 residues pruned to eliminate duplicates Z: 7 4.080 1.787 -0.074 0.448 1.000 0.333 CA 1.062 7 residues pruned to eliminate duplicates Z: 9 11.722 2.139 0.169 0.680 0.875 0.875 CB 1.605 9 residues pruned to eliminate duplicates Z: 12 9.127 2.008 0.231 0.548 0.818 0.636 CB 1.298 12 residues pruned to eliminate duplicates Z: 14 16.228 2.131 0.379 0.504 1.000 0.615 CB 1.525 14 residues pruned to eliminate duplicates Z: 14 12.436 2.088 0.258 0.526 0.923 0.692 CB 1.387 14 residues pruned to eliminate duplicates Z: 27 23.067 2.102 0.519 0.687 0.885 0.769 CB 1.349 27 residues pruned to eliminate duplicates Z: 29 34.994 2.175 0.854 0.681 0.929 0.679 CB 1.495 29 residues pruned to eliminate duplicates Z: 27 36.658 2.222 0.866 0.700 0.923 0.731 CB 1.566 27 residues pruned to eliminate duplicates Z: 28 36.082 2.234 0.788 0.739 0.926 0.667 CB 1.516 28 residues pruned to eliminate duplicates Z: 27 36.976 2.201 0.837 0.697 0.962 0.692 CB 1.559 27 residues pruned to eliminate duplicates Z: 29 33.144 2.142 0.774 0.689 0.929 0.679 CB 1.492 29 residues pruned to eliminate duplicates Z: 49 48.621 2.191 0.746 0.666 0.938 0.688 CB 1.678 47 residues pruned to eliminate duplicates Z: 17 38.398 2.240 1.131 0.929 1.000 0.812 CB 1.408 17 residues pruned to eliminate duplicates Z: 29 30.745 2.167 0.797 0.688 0.857 0.500 CB 1.466 30 residues pruned to eliminate duplicates Z: 19 32.298 2.134 0.960 0.846 1.000 0.667 CB 1.352 19 residues pruned to eliminate duplicates Z: 29 33.498 2.140 0.785 0.725 0.964 0.714 CB 1.402 29 residues pruned to eliminate duplicates Z: 18 31.312 2.209 0.872 0.892 0.941 0.706 CB 1.401 18 residues pruned to eliminate duplicates Z: 31 26.237 2.049 0.766 0.627 0.867 0.567 CB 1.356 31 residues pruned to eliminate duplicates Z: 28 40.864 2.245 0.844 0.701 1.000 0.630 CB 1.582 29 residues pruned to eliminate duplicates Z: 19 33.124 2.142 1.013 0.809 1.000 0.556 CB 1.384 19 residues pruned to eliminate duplicates Z: 28 34.320 2.179 0.788 0.692 0.926 0.630 CB 1.537 28 residues pruned to eliminate duplicates Z: 28 30.650 2.170 0.835 0.677 0.852 0.556 CB 1.478 28 residues pruned to eliminate duplicates Z: 28 38.405 2.231 0.861 0.704 1.000 0.630 CB 1.479 28 residues pruned to eliminate duplicates Z: 18 33.609 2.165 1.180 0.811 0.941 0.529 CB 1.400 18 residues pruned to eliminate duplicates Z: 62 37.456 2.101 0.539 0.592 0.869 0.656 CB 1.563 62 residues pruned to eliminate duplicates Z: 50 40.654 2.124 0.600 0.641 0.918 0.592 CB 1.632 50 residues pruned to eliminate duplicates Z: 52 47.278 2.183 0.691 0.654 0.961 0.725 CB 1.617 52 residues pruned to eliminate duplicates Z: 37 35.516 2.175 0.524 0.638 0.917 0.778 CB 1.713 38 residues pruned to eliminate duplicates Z: 6 5.288 1.490 0.826 0.470 1.000 0.600 N 0.896 6 residues pruned to eliminate duplicates Z: 27 26.480 2.152 0.535 0.631 0.885 0.538 CB 1.571 27 residues pruned to eliminate duplicates Z: 41 31.262 2.084 0.497 0.556 0.900 0.575 CB 1.666 41 residues pruned to eliminate duplicates Z: 22 35.134 2.259 0.579 0.692 1.000 0.762 CA 1.803 22 residues pruned to eliminate duplicates Z: 20 34.482 2.257 0.596 0.742 0.947 0.789 CB 1.868 20 residues pruned to eliminate duplicates Z: 40 32.223 2.131 0.494 0.591 0.872 0.718 CB 1.704 40 residues pruned to eliminate duplicates Z: 14 24.967 2.147 0.676 0.704 0.923 0.769 N 1.732 14 residues pruned to eliminate duplicates Z: 23 31.090 2.218 0.594 0.667 0.909 0.727 N 1.768 23 residues pruned to eliminate duplicates Z: 41 30.373 2.085 0.509 0.556 0.875 0.675 CB 1.651 40 residues pruned to eliminate duplicates Z: 12 22.245 2.160 0.686 0.830 0.909 0.818 CA 1.523 12 residues pruned to eliminate duplicates Z: 42 30.530 2.045 0.592 0.591 0.902 0.610 CB 1.488 42 residues pruned to eliminate duplicates Z: 34 38.879 2.219 0.498 0.674 0.970 0.727 CB 1.788 35 residues pruned to eliminate duplicates Z: 11 26.470 2.205 0.885 0.819 1.000 0.700 CA 1.527 11 residues pruned to eliminate duplicates Z: 45 41.833 2.184 0.686 0.647 0.932 0.682 CB 1.603 45 residues pruned to eliminate duplicates Z: 27 27.427 2.112 0.574 0.562 0.885 0.808 CA 1.722 27 residues pruned to eliminate duplicates Z: 42 24.783 2.012 0.456 0.542 0.829 0.537 CB 1.529 42 residues pruned to eliminate duplicates Z: 41 33.009 2.101 0.614 0.568 0.875 0.725 CB 1.647 41 residues pruned to eliminate duplicates Z: 38 35.699 2.156 0.584 0.641 0.865 0.649 CA 1.742 37 residues pruned to eliminate duplicates Z: 12 14.462 1.941 0.512 0.640 1.000 0.364 CB 1.304 12 residues pruned to eliminate duplicates Z: 36 32.775 2.125 0.456 0.660 0.943 0.714 CB 1.637 35 residues pruned to eliminate duplicates Z: 11 13.705 2.074 0.252 0.780 0.900 0.800 CB 1.449 11 residues pruned to eliminate duplicates Z: 34 30.330 2.182 0.316 0.684 0.909 0.758 CB 1.708 34 residues pruned to eliminate duplicates Z: 12 16.730 2.092 0.508 0.674 0.818 0.545 N 1.665 12 residues pruned to eliminate duplicates Z: 11 22.586 2.139 0.449 0.801 1.000 0.800 N 1.771 11 residues pruned to eliminate duplicates Z: 11 19.797 2.104 0.423 0.902 0.900 0.700 CA 1.658 11 residues pruned to eliminate duplicates Z: 42 27.118 2.013 0.375 0.543 0.927 0.683 CB 1.583 41 residues pruned to eliminate duplicates Z: 11 19.091 2.190 0.493 0.788 0.900 0.600 CA 1.593 13 residues pruned to eliminate duplicates Z: 10 28.172 2.242 0.710 0.891 1.000 0.778 N 1.760 10 residues pruned to eliminate duplicates Z: 9 28.972 2.282 0.898 0.901 1.000 0.500 N 1.689 9 residues pruned to eliminate duplicates Z: 11 21.035 2.157 0.486 0.802 1.000 0.300 CB 1.594 11 residues pruned to eliminate duplicates Z: 12 11.337 1.829 0.710 0.390 0.909 0.273 CA 1.351 12 residues pruned to eliminate duplicates Z: 13 9.334 1.783 0.486 0.421 0.833 0.333 CB 1.325 13 residues pruned to eliminate duplicates Z: 39 20.067 1.860 0.602 0.473 0.921 0.553 CB 1.220 39 residues pruned to eliminate duplicates Z: 18 12.617 1.645 0.731 0.396 0.941 0.529 CA 1.274 18 residues pruned to eliminate duplicates Z: 9 7.312 1.792 0.622 0.374 0.750 0.500 CB 1.357 9 residues pruned to eliminate duplicates Z: 19 11.953 1.831 0.542 0.525 0.833 0.611 CB 1.169 19 residues pruned to eliminate duplicates Z: 42 19.469 1.900 0.617 0.379 0.902 0.415 CB 1.248 42 residues pruned to eliminate duplicates Z: 23 20.694 2.010 0.611 0.526 0.909 0.636 CA 1.461 23 residues pruned to eliminate duplicates Z: 15 17.659 2.149 0.567 0.603 0.929 0.643 CB 1.369 15 residues pruned to eliminate duplicates Z: 42 21.745 1.843 0.676 0.423 0.878 0.488 CB 1.356 42 residues pruned to eliminate duplicates Z: 15 17.870 2.165 0.463 0.582 0.929 0.714 CA 1.501 15 residues pruned to eliminate duplicates Z: 16 23.729 2.138 0.761 0.545 1.000 0.667 CA 1.557 16 residues pruned to eliminate duplicates Z: 48 27.442 1.981 0.561 0.515 0.894 0.596 CB 1.427 48 residues pruned to eliminate duplicates Z: 30 21.867 1.930 0.677 0.490 0.862 0.621 CB 1.470 27 residues pruned to eliminate duplicates 6 1.588 1.458 0.755 0.318 0.800 0.800 N 0.424 ? Z: 6 2.982 1.439 0.507 0.267 1.000 0.800 CB 0.802 6 residues pruned to eliminate duplicates Z: 19 9.612 1.754 0.527 0.271 0.833 0.444 CB 1.317 19 residues pruned to eliminate duplicates Z: 42 18.592 1.865 0.474 0.389 0.854 0.585 CB 1.393 42 residues pruned to eliminate duplicates Z: 48 23.164 1.994 0.420 0.536 0.830 0.553 CB 1.388 48 residues pruned to eliminate duplicates Z: 38 19.122 1.927 0.560 0.415 0.865 0.595 CB 1.321 38 residues pruned to eliminate duplicates Z: 13 11.222 1.924 0.384 0.399 0.833 0.667 CA 1.623 13 residues pruned to eliminate duplicates Z: 36 22.398 1.979 0.447 0.495 0.886 0.571 CB 1.500 36 residues pruned to eliminate duplicates Z: 28 12.271 1.839 0.478 0.356 0.815 0.296 CB 1.246 28 residues pruned to eliminate duplicates Z: 13 8.068 1.756 0.348 0.342 0.917 0.417 CB 1.275 13 residues pruned to eliminate duplicates Z: 34 22.735 1.993 0.321 0.565 0.939 0.636 CB 1.503 34 residues pruned to eliminate duplicates Z: 14 10.238 1.797 0.370 0.484 0.846 0.769 CA 1.385 14 residues pruned to eliminate duplicates Z: 33 22.272 1.869 0.525 0.511 0.875 0.469 CB 1.561 33 residues pruned to eliminate duplicates Z: 32 17.264 2.006 0.425 0.505 0.806 0.613 CB 1.338 32 residues pruned to eliminate duplicates Z: 33 21.622 2.006 0.407 0.526 0.906 0.500 CB 1.457 33 residues pruned to eliminate duplicates Z: 27 19.687 2.001 0.339 0.557 0.962 0.538 CB 1.418 27 residues pruned to eliminate duplicates Z: 26 20.149 2.005 0.383 0.590 0.920 0.480 CB 1.450 26 residues pruned to eliminate duplicates Z: 26 15.963 1.933 0.255 0.568 0.920 0.680 CB 1.339 26 residues pruned to eliminate duplicates Z: 52 30.412 2.019 0.475 0.571 0.922 0.627 CB 1.449 52 residues pruned to eliminate duplicates Z: 24 18.036 1.959 0.312 0.533 0.913 0.609 CB 1.552 24 residues pruned to eliminate duplicates Z: 25 22.866 2.036 0.330 0.601 1.000 0.667 CB 1.566 25 residues pruned to eliminate duplicates Z: 34 24.063 1.977 0.451 0.566 0.939 0.576 CB 1.458 34 residues pruned to eliminate duplicates Z: 23 16.110 1.926 0.380 0.529 0.864 0.545 CB 1.455 23 residues pruned to eliminate duplicates Z: 14 11.702 1.781 0.502 0.603 0.769 0.462 CB 1.429 14 residues pruned to eliminate duplicates Z: 12 17.697 2.061 0.511 0.729 0.909 0.727 CB 1.534 12 residues pruned to eliminate duplicates Z: 24 17.663 1.922 0.426 0.519 0.870 0.652 CB 1.517 24 residues pruned to eliminate duplicates Z: 12 14.041 2.078 0.435 0.493 0.909 0.455 CA 1.572 12 residues pruned to eliminate duplicates Z: 13 15.956 2.067 0.563 0.517 0.917 0.500 CB 1.529 13 residues pruned to eliminate duplicates Z: 33 22.323 1.993 0.361 0.567 0.906 0.562 CB 1.505 33 residues pruned to eliminate duplicates Z: 33 13.611 1.878 0.292 0.412 0.844 0.469 CB 1.289 33 residues pruned to eliminate duplicates Z: 16 13.864 1.986 0.510 0.502 0.867 0.400 CB 1.374 16 residues pruned to eliminate duplicates Z: 15 12.044 1.989 0.532 0.452 0.929 0.500 CB 1.195 15 residues pruned to eliminate duplicates Z: 18 10.371 1.873 0.552 0.430 0.882 0.588 CB 1.055 18 residues pruned to eliminate duplicates Z: 23 17.659 1.911 0.474 0.541 0.955 0.455 CB 1.346 23 residues pruned to eliminate duplicates Z: 21 13.846 1.905 0.700 0.463 0.850 0.450 CB 1.168 21 residues pruned to eliminate duplicates Z: 35 30.182 2.050 0.627 0.637 0.912 0.706 CB 1.497 44 residues pruned to eliminate duplicates Z: 10 9.967 2.081 0.640 0.716 0.667 0.556 CA 1.201 10 residues pruned to eliminate duplicates Z: 51 32.356 2.043 0.441 0.607 0.920 0.660 CB 1.526 51 residues pruned to eliminate duplicates Z: 32 32.597 2.104 0.662 0.646 0.935 0.581 CB 1.562 33 residues pruned to eliminate duplicates Z: 18 21.828 2.028 0.621 0.727 1.000 0.882 CA 1.312 18 residues pruned to eliminate duplicates Z: 18 28.123 2.203 0.608 0.788 1.000 0.882 CA 1.495 18 residues pruned to eliminate duplicates Z: 20 26.551 2.106 0.625 0.774 0.947 0.789 CA 1.474 20 residues pruned to eliminate duplicates Z: 19 28.097 2.210 0.691 0.789 0.944 0.833 CA 1.456 19 residues pruned to eliminate duplicates Z: 20 32.317 2.164 0.743 0.796 1.000 0.684 CA 1.516 20 residues pruned to eliminate duplicates Z: 20 32.996 2.148 0.906 0.778 0.895 0.684 CA 1.617 20 residues pruned to eliminate duplicates Z: 20 32.682 2.165 0.851 0.775 0.895 0.579 CB 1.640 20 residues pruned to eliminate duplicates Z: 20 32.723 2.171 0.812 0.769 0.947 0.737 CA 1.587 20 residues pruned to eliminate duplicates Z: 19 35.965 2.226 0.893 0.794 1.000 0.611 CA 1.555 20 residues pruned to eliminate duplicates Z: 14 31.250 2.210 0.848 0.919 0.923 0.692 CA 1.620 14 residues pruned to eliminate duplicates Z: 33 24.181 1.995 0.645 0.600 0.844 0.625 CB 1.404 32 residues pruned to eliminate duplicates Z: 15 36.936 2.169 0.998 0.925 1.000 0.857 CA 1.598 14 residues pruned to eliminate duplicates Z: 15 33.098 2.183 0.940 0.891 0.929 0.571 N 1.618 15 residues pruned to eliminate duplicates Z: 15 34.818 2.183 1.029 0.914 0.929 0.571 CA 1.599 15 residues pruned to eliminate duplicates Z: 7 6.675 1.767 0.057 0.670 1.000 0.667 CB 1.248 7 residues pruned to eliminate duplicates Z: 14 7.962 1.617 0.303 0.488 0.923 0.538 CB 1.149 14 residues pruned to eliminate duplicates Z: 7 6.885 1.802 0.228 0.620 0.833 0.500 CB 1.361 7 residues pruned to eliminate duplicates Z: 11 6.898 1.711 0.226 0.563 0.800 0.400 CB 1.222 11 residues pruned to eliminate duplicates Z: 8 7.437 1.877 0.506 0.607 0.714 0.429 CB 1.257 8 residues pruned to eliminate duplicates Z: 7 10.654 1.903 0.491 0.802 1.000 0.833 CB 1.178 7 residues pruned to eliminate duplicates Z: 12 11.420 1.848 0.513 0.571 0.909 0.636 CA 1.265 12 residues pruned to eliminate duplicates Z: 13 9.492 1.822 0.429 0.521 0.833 0.583 CB 1.237 13 residues pruned to eliminate duplicates Z: 13 12.154 1.857 0.507 0.603 0.917 0.500 CB 1.241 13 residues pruned to eliminate duplicates Z: 16 8.945 1.785 0.271 0.477 0.867 0.533 N 1.203 16 residues pruned to eliminate duplicates Z: 8 3.433 1.679 0.035 0.361 0.857 0.429 N 1.012 8 residues pruned to eliminate duplicates 9 1.296 1.504 -0.054 0.311 0.750 0.375 N 0.529 ? Z: 38 14.512 1.858 0.215 0.435 0.838 0.541 CB 1.349 49 residues pruned to eliminate duplicates Z: 6 2.287 1.517 0.143 0.231 0.800 0.400 O 1.009 6 residues pruned to eliminate duplicates Z: 30 11.079 1.851 0.267 0.320 0.724 0.414 N 1.477 30 residues pruned to eliminate duplicates Z: 14 6.465 1.881 -0.004 0.258 0.769 0.462 N 1.642 14 residues pruned to eliminate duplicates Z: 13 4.972 1.799 0.078 0.205 0.750 0.333 N 1.399 13 residues pruned to eliminate duplicates Z: 33 20.450 2.024 0.308 0.434 0.875 0.500 CB 1.671 33 residues pruned to eliminate duplicates Z: 31 19.730 2.000 0.398 0.482 0.800 0.633 CA 1.639 31 residues pruned to eliminate duplicates Z: 7 5.778 1.726 0.271 0.360 1.000 0.500 N 1.250 7 residues pruned to eliminate duplicates Z: 15 4.995 1.684 0.215 0.161 0.857 0.357 CB 1.152 15 residues pruned to eliminate duplicates Z: 30 12.802 1.895 0.278 0.377 0.793 0.379 CB 1.412 30 residues pruned to eliminate duplicates Z: 32 19.587 1.968 0.346 0.437 0.871 0.548 CB 1.627 32 residues pruned to eliminate duplicates Z: 30 20.241 2.033 0.369 0.458 0.897 0.621 CB 1.572 30 residues pruned to eliminate duplicates Z: 9 6.258 1.965 0.181 0.378 0.750 0.250 CB 1.447 9 residues pruned to eliminate duplicates Z: 17 22.009 2.146 0.458 0.722 0.938 0.750 CA 1.535 17 residues pruned to eliminate duplicates Z: 18 27.985 2.181 0.693 0.666 0.941 0.706 CA 1.675 18 residues pruned to eliminate duplicates Z: 18 23.532 2.155 0.474 0.678 0.941 0.824 CB 1.621 18 residues pruned to eliminate duplicates Z: 18 25.523 2.191 0.571 0.683 0.941 0.647 CA 1.616 18 residues pruned to eliminate duplicates Z: 18 25.030 2.197 0.541 0.672 0.941 0.765 CA 1.625 18 residues pruned to eliminate duplicates Z: 18 27.837 2.180 0.750 0.655 0.941 0.882 CB 1.628 17 residues pruned to eliminate duplicates Z: 13 21.844 2.142 0.527 0.888 1.000 0.833 CA 1.389 13 residues pruned to eliminate duplicates Z: 18 26.415 2.186 0.630 0.652 0.941 0.765 CB 1.658 18 residues pruned to eliminate duplicates Z: 24 17.644 2.000 0.476 0.506 0.826 0.565 CB 1.501 24 residues pruned to eliminate duplicates Z: 17 29.398 2.176 0.850 0.701 0.938 0.500 CA 1.622 17 residues pruned to eliminate duplicates Z: 18 28.333 2.190 0.804 0.705 0.882 0.529 CA 1.636 18 residues pruned to eliminate duplicates Z: 17 24.491 2.199 0.774 0.686 0.812 0.562 CB 1.629 17 residues pruned to eliminate duplicates Z: 17 23.798 2.122 0.812 0.714 0.875 0.500 CA 1.457 17 residues pruned to eliminate duplicates Z: 18 27.909 2.177 0.837 0.650 0.882 0.529 CA 1.667 18 residues pruned to eliminate duplicates Z: 13 31.421 2.185 1.074 0.871 1.000 0.500 CA 1.460 14 residues pruned to eliminate duplicates Z: 14 29.843 2.137 1.050 0.816 1.000 0.385 CB 1.436 13 residues pruned to eliminate duplicates Z: 6 2.600 1.473 0.543 0.267 1.000 0.400 N 0.667 6 residues pruned to eliminate duplicates Z: 12 5.552 1.590 0.374 0.354 0.727 0.636 CB 1.234 12 residues pruned to eliminate duplicates Z: 8 5.142 1.646 0.296 0.333 0.857 0.571 CB 1.276 8 residues pruned to eliminate duplicates Z: 10 3.679 1.569 0.241 0.342 0.778 0.667 CB 0.962 10 residues pruned to eliminate duplicates Z: 20 22.630 2.017 0.433 0.755 1.000 0.789 CA 1.430 20 residues pruned to eliminate duplicates Z: 20 29.441 2.084 0.596 0.775 1.000 0.684 CA 1.594 17 residues pruned to eliminate duplicates Z: 16 24.079 2.050 0.631 0.825 1.000 0.733 CA 1.404 16 residues pruned to eliminate duplicates Z: 19 27.527 2.053 0.684 0.742 1.000 0.778 CA 1.511 19 residues pruned to eliminate duplicates Z: 16 22.978 2.036 0.524 0.850 1.000 0.867 CA 1.416 16 residues pruned to eliminate duplicates Z: 19 27.804 2.099 0.621 0.757 0.944 0.611 CA 1.622 19 residues pruned to eliminate duplicates Z: 19 26.037 2.059 0.553 0.723 1.000 0.722 CA 1.569 19 residues pruned to eliminate duplicates Z: 14 20.803 2.144 0.671 0.558 0.923 0.538 CB 1.649 14 residues pruned to eliminate duplicates Z: 14 20.131 2.146 0.748 0.649 0.846 0.615 CB 1.532 14 residues pruned to eliminate duplicates Z: 24 21.028 1.892 0.522 0.644 0.957 0.609 CB 1.392 24 residues pruned to eliminate duplicates Z: 19 28.178 2.080 0.602 0.785 1.000 0.722 CB 1.551 19 residues pruned to eliminate duplicates Z: 18 17.752 2.043 0.554 0.599 0.882 0.529 CB 1.398 18 residues pruned to eliminate duplicates Z: 19 16.246 1.967 0.591 0.548 0.833 0.389 CB 1.401 19 residues pruned to eliminate duplicates Z: 19 29.330 2.076 0.730 0.750 1.000 0.556 CA 1.540 19 residues pruned to eliminate duplicates Z: 19 27.224 2.091 0.676 0.748 0.944 0.611 CB 1.554 19 residues pruned to eliminate duplicates Z: 17 17.556 1.878 0.511 0.692 0.938 0.688 N 1.384 17 residues pruned to eliminate duplicates Z: 19 29.384 2.109 0.663 0.747 1.000 0.611 CA 1.583 19 residues pruned to eliminate duplicates Z: 9 5.166 1.715 0.317 0.451 0.750 0.375 CB 1.134 9 residues pruned to eliminate duplicates Z: 8 5.866 1.654 0.398 0.570 0.857 0.571 CB 1.046 8 residues pruned to eliminate duplicates Z: 7 5.220 1.757 0.402 0.438 1.000 0.500 CB 0.922 7 residues pruned to eliminate duplicates Z: 7 3.895 1.794 0.147 0.360 0.833 0.333 CB 1.078 7 residues pruned to eliminate duplicates Z: 6 5.035 2.025 -0.113 0.475 1.000 0.400 CB 1.285 6 residues pruned to eliminate duplicates Z: 15 9.499 1.822 0.426 0.592 0.786 0.643 CB 1.138 15 residues pruned to eliminate duplicates Z: 12 4.187 1.780 0.433 0.340 0.818 0.273 CB 0.720 12 residues pruned to eliminate duplicates Z: 18 14.099 1.803 0.482 0.543 0.882 0.529 CB 1.391 12 residues pruned to eliminate duplicates Z: 8 10.800 1.821 0.493 0.825 1.000 0.429 CB 1.134 8 residues pruned to eliminate duplicates Z: 12 4.992 1.714 0.378 0.428 0.727 0.364 CB 0.945 12 residues pruned to eliminate duplicates Z: 15 9.360 1.721 0.452 0.589 0.786 0.571 CA 1.170 15 residues pruned to eliminate duplicates Z: 12 13.178 1.934 0.435 0.798 0.909 0.818 CA 1.214 12 residues pruned to eliminate duplicates Z: 14 14.459 1.793 0.700 0.676 0.923 0.692 CA 1.212 14 residues pruned to eliminate duplicates Z: 17 12.156 1.789 0.667 0.525 0.750 0.500 CB 1.325 17 residues pruned to eliminate duplicates Z: 15 12.813 1.812 0.688 0.659 0.786 0.643 CB 1.230 15 residues pruned to eliminate duplicates Z: 9 12.803 1.789 0.837 0.827 1.000 0.500 CB 1.038 9 residues pruned to eliminate duplicates Z: 8 3.421 1.470 0.488 0.394 0.714 0.143 CB 0.926 6 residues pruned to eliminate duplicates 301 residues left after pruning, divided into chains as follows: A: 7 B: 16 C: 6 D: 16 E: 20 F: 62 G: 81 H: 45 I: 20 J: 8 K: 20 CC for partial structure against native data = 26.67 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.480, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.545, Connect. = 0.705 for dens.mod. cycle 2 = 0.300, Contrast = 0.608, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.599, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.593, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.591, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.590, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.589, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2410 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 470 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 33.834 2.181 0.818 0.901 1.000 0.882 CA 1.478 B: 17 28.468 2.209 0.718 0.898 0.938 0.938 CB 1.431 17 residues pruned to eliminate duplicates C: 16 29.636 2.064 0.759 0.840 1.000 0.800 CB 1.572 D: 10 21.923 2.252 0.471 0.853 0.889 0.444 CA 1.834 E: 17 37.582 2.247 0.947 0.921 1.000 0.750 CA 1.511 17 residues pruned to eliminate duplicates F: 15 24.814 2.075 0.647 0.821 0.929 0.786 N 1.582 15 residues pruned to eliminate duplicates G: 22 16.900 1.982 0.448 0.502 0.857 0.524 CA 1.497 H: 41 26.477 1.902 0.599 0.557 0.875 0.575 N 1.489 10 residues pruned to eliminate duplicates I: 9 10.597 1.808 0.644 0.700 0.875 0.750 N 1.200 J: 12 15.131 1.971 0.452 0.804 1.000 0.818 CB 1.222 K: 11 19.496 2.107 0.384 0.876 1.000 0.800 CB 1.536 L: 13 21.085 2.130 0.507 0.860 1.000 0.917 CA 1.394 M: 41 27.002 2.042 0.430 0.565 0.850 0.625 CB 1.615 36 residues pruned to eliminate duplicates N: 18 25.724 2.129 0.681 0.826 0.941 0.706 CB 1.397 19 residues pruned to eliminate duplicates O: 14 8.620 1.808 0.364 0.377 0.923 0.462 CB 1.198 P: 11 19.135 2.041 0.550 0.808 1.000 0.900 N 1.461 11 residues pruned to eliminate duplicates Q: 10 20.504 2.257 0.339 0.909 0.889 0.778 CB 1.807 R: 10 20.590 2.254 0.636 0.842 0.778 0.556 CA 1.783 10 residues pruned to eliminate duplicates S: 13 12.616 2.144 0.417 0.487 1.000 0.583 CB 1.215 9 residues pruned to eliminate duplicates T: 12 15.331 1.994 0.414 0.882 0.909 0.636 CB 1.305 11 residues pruned to eliminate duplicates U: 11 22.365 2.149 0.639 0.765 1.000 0.500 CA 1.587 10 residues pruned to eliminate duplicates V: 29 23.422 2.054 0.445 0.549 0.929 0.643 CB 1.532 29 residues pruned to eliminate duplicates W: 23 32.206 2.132 0.637 0.684 1.000 0.727 CB 1.662 30 residues pruned to eliminate duplicates X: 11 19.533 2.074 0.705 0.693 1.000 0.500 CA 1.464 11 residues pruned to eliminate duplicates Y: 39 27.995 2.043 0.595 0.582 0.842 0.632 CB 1.530 56 residues pruned to eliminate duplicates Z: 10 22.403 2.183 0.732 0.798 1.000 0.889 CB 1.522 11 residues pruned to eliminate duplicates Z: 14 23.757 2.199 0.339 0.895 1.000 0.923 CA 1.604 Z: 12 21.785 2.085 0.852 0.797 0.818 0.636 CA 1.603 12 residues pruned to eliminate duplicates Z: 8 19.643 2.271 0.751 0.879 0.857 0.571 CA 1.580 Z: 9 19.093 2.268 0.345 0.829 1.000 0.375 CB 1.665 9 residues pruned to eliminate duplicates Z: 10 20.733 2.141 0.372 0.890 1.000 0.778 CA 1.693 10 residues pruned to eliminate duplicates Z: 7 16.672 2.437 0.244 0.894 1.000 0.833 CB 1.610 8 residues pruned to eliminate duplicates Z: 10 10.043 1.739 0.265 0.692 1.000 0.667 N 1.277 10 residues pruned to eliminate duplicates Z: 14 24.479 2.185 0.594 0.860 0.923 0.769 CA 1.553 14 residues pruned to eliminate duplicates Z: 12 16.848 1.945 0.301 0.910 0.909 0.818 CA 1.566 12 residues pruned to eliminate duplicates Z: 13 29.976 2.250 0.783 0.928 0.917 0.833 CA 1.648 13 residues pruned to eliminate duplicates Z: 21 11.499 1.834 0.282 0.405 0.750 0.450 CB 1.611 14 residues pruned to eliminate duplicates Z: 13 25.374 2.144 0.738 0.876 1.000 0.833 CA 1.429 13 residues pruned to eliminate duplicates Z: 13 26.066 2.164 1.011 0.854 0.917 0.833 CA 1.393 13 residues pruned to eliminate duplicates Z: 15 26.577 2.180 0.583 0.893 0.929 0.857 CA 1.591 15 residues pruned to eliminate duplicates Z: 10 16.859 2.057 0.532 0.808 0.889 0.556 CB 1.534 10 residues pruned to eliminate duplicates Z: 13 16.684 2.178 0.122 0.900 1.000 1.000 CA 1.408 13 residues pruned to eliminate duplicates Z: 12 24.126 2.095 0.807 0.786 1.000 0.727 CA 1.494 12 residues pruned to eliminate duplicates Z: 6 4.752 1.586 0.485 0.404 0.800 0.400 CA 1.248 Z: 12 19.884 2.162 0.549 0.908 1.000 0.818 CA 1.272 12 residues pruned to eliminate duplicates Z: 12 26.958 2.211 0.786 0.890 1.000 0.818 CA 1.481 12 residues pruned to eliminate duplicates Z: 10 7.165 1.864 0.352 0.395 0.667 0.444 N 1.588 12 residues pruned to eliminate duplicates Z: 13 21.946 1.901 0.600 0.880 1.000 0.667 CB 1.509 11 residues pruned to eliminate duplicates Z: 16 25.659 2.063 0.605 0.828 1.000 0.667 CB 1.506 16 residues pruned to eliminate duplicates Z: 9 16.770 2.263 0.476 0.848 0.875 0.750 CA 1.505 7 residues pruned to eliminate duplicates Z: 15 19.376 2.090 0.342 0.796 0.929 0.786 CB 1.534 15 residues pruned to eliminate duplicates Z: 8 12.918 1.913 0.412 0.806 1.000 0.571 CB 1.385 8 residues pruned to eliminate duplicates Z: 15 24.717 2.141 0.514 0.862 1.000 0.643 CA 1.497 15 residues pruned to eliminate duplicates Z: 25 14.161 1.890 0.552 0.375 0.792 0.458 CA 1.422 21 residues pruned to eliminate duplicates Z: 13 10.023 1.807 0.598 0.340 0.833 0.333 CA 1.431 13 residues pruned to eliminate duplicates Z: 16 18.675 1.899 0.322 0.903 0.933 0.667 CB 1.467 13 residues pruned to eliminate duplicates Z: 31 22.839 2.027 0.487 0.500 0.833 0.567 CA 1.660 31 residues pruned to eliminate duplicates Z: 9 5.700 1.847 0.294 0.526 0.875 0.750 CB 0.939 Z: 10 17.299 2.048 0.690 0.818 0.889 0.778 CB 1.423 Z: 11 12.447 1.949 0.149 0.862 1.000 0.900 CA 1.290 11 residues pruned to eliminate duplicates Z: 13 20.676 2.126 0.687 0.825 1.000 0.750 CA 1.256 13 residues pruned to eliminate duplicates Z: 18 27.797 2.185 0.652 0.786 0.941 0.706 CB 1.543 18 residues pruned to eliminate duplicates Z: 13 23.766 2.179 0.601 0.916 1.000 0.917 CA 1.389 13 residues pruned to eliminate duplicates Z: 8 13.742 1.604 0.861 0.885 1.000 0.857 N 1.257 Z: 15 25.179 2.087 0.585 0.810 1.000 0.571 CB 1.554 15 residues pruned to eliminate duplicates Z: 17 27.723 2.187 0.783 0.853 0.938 0.688 CB 1.401 17 residues pruned to eliminate duplicates Z: 16 24.732 2.229 0.566 0.916 1.000 0.800 CA 1.292 16 residues pruned to eliminate duplicates Z: 10 14.028 1.828 0.331 0.787 1.000 0.444 N 1.493 10 residues pruned to eliminate duplicates Z: 15 26.801 2.143 0.636 0.895 0.929 0.786 CA 1.577 14 residues pruned to eliminate duplicates Z: 41 27.729 2.046 0.401 0.569 0.875 0.575 CA 1.635 41 residues pruned to eliminate duplicates Z: 32 17.784 1.910 0.503 0.418 0.871 0.548 CB 1.392 31 residues pruned to eliminate duplicates Z: 27 24.672 2.162 0.647 0.640 0.846 0.654 CB 1.408 23 residues pruned to eliminate duplicates Z: 6 5.316 1.896 -0.017 0.526 1.000 0.400 CB 1.243 Z: 8 4.733 1.757 -0.139 0.521 0.857 0.429 CB 1.350 Z: 9 14.403 2.160 0.385 0.882 0.875 0.750 CA 1.407 9 residues pruned to eliminate duplicates Z: 11 23.739 2.082 0.613 0.851 1.000 0.800 CA 1.655 11 residues pruned to eliminate duplicates Z: 13 12.812 1.857 0.238 0.866 1.000 0.667 CB 1.178 13 residues pruned to eliminate duplicates Z: 9 14.615 1.677 0.871 0.905 1.000 0.750 CA 1.172 8 residues pruned to eliminate duplicates Z: 10 16.605 2.249 0.612 0.777 0.667 0.444 CA 1.793 10 residues pruned to eliminate duplicates Z: 18 27.425 2.164 0.477 0.901 1.000 0.765 CB 1.486 18 residues pruned to eliminate duplicates Z: 8 14.051 2.267 0.450 0.810 0.857 0.714 CA 1.439 8 residues pruned to eliminate duplicates Z: 28 22.157 2.045 0.404 0.528 0.852 0.519 CA 1.696 28 residues pruned to eliminate duplicates Z: 16 31.164 2.207 0.746 0.922 1.000 0.800 CA 1.468 16 residues pruned to eliminate duplicates Z: 13 25.393 2.224 0.414 0.939 1.000 1.000 CA 1.620 13 residues pruned to eliminate duplicates Z: 11 17.997 2.105 0.204 0.881 1.000 0.900 CB 1.625 11 residues pruned to eliminate duplicates Z: 9 11.304 1.808 0.509 0.674 1.000 0.500 CB 1.247 9 residues pruned to eliminate duplicates Z: 10 13.351 2.104 0.132 0.894 1.000 0.778 CB 1.340 10 residues pruned to eliminate duplicates Z: 13 29.260 2.139 0.972 0.832 1.000 0.417 CA 1.504 13 residues pruned to eliminate duplicates Z: 13 31.295 2.305 0.647 0.894 1.000 0.917 CA 1.707 13 residues pruned to eliminate duplicates Z: 13 25.385 2.149 0.993 0.868 0.917 0.667 CA 1.365 13 residues pruned to eliminate duplicates Z: 7 5.212 1.871 0.296 0.446 0.833 0.333 CB 1.113 Z: 18 37.419 2.210 1.074 0.867 1.000 0.706 CB 1.449 18 residues pruned to eliminate duplicates Z: 14 24.944 2.160 0.588 0.876 0.923 0.769 N 1.587 14 residues pruned to eliminate duplicates Z: 11 23.259 2.126 0.732 0.819 1.000 0.500 CB 1.515 11 residues pruned to eliminate duplicates Z: 16 25.124 2.004 0.664 0.869 0.933 0.600 CB 1.523 16 residues pruned to eliminate duplicates Z: 26 21.203 2.060 0.370 0.504 0.880 0.640 CA 1.701 26 residues pruned to eliminate duplicates Z: 11 18.853 2.106 0.404 0.867 0.900 0.700 CA 1.638 11 residues pruned to eliminate duplicates Z: 19 19.166 2.087 0.431 0.789 0.889 0.833 CA 1.321 19 residues pruned to eliminate duplicates Z: 11 24.426 2.108 1.282 0.859 0.800 0.600 CB 1.477 11 residues pruned to eliminate duplicates Z: 10 17.546 2.097 0.828 0.890 0.778 0.667 N 1.412 10 residues pruned to eliminate duplicates Z: 9 14.632 2.019 0.631 0.878 1.000 0.625 CB 1.140 9 residues pruned to eliminate duplicates Z: 18 33.362 2.179 1.011 0.913 1.000 0.824 CA 1.307 18 residues pruned to eliminate duplicates Z: 11 8.420 1.789 0.540 0.420 0.900 0.700 CA 1.167 11 residues pruned to eliminate duplicates Z: 6 5.448 1.759 0.156 0.590 1.000 0.800 CB 1.099 Z: 12 15.600 1.853 0.306 0.902 1.000 0.909 CA 1.387 12 residues pruned to eliminate duplicates Z: 12 19.916 2.101 0.688 0.815 0.818 0.636 CB 1.574 12 residues pruned to eliminate duplicates Z: 19 24.771 2.119 0.621 0.773 1.000 0.722 CA 1.336 19 residues pruned to eliminate duplicates Z: 10 26.463 2.264 0.699 0.911 0.889 0.556 CA 1.828 10 residues pruned to eliminate duplicates Z: 9 12.829 1.832 0.471 0.791 1.000 0.500 CB 1.304 8 residues pruned to eliminate duplicates Z: 18 31.389 2.054 1.045 0.904 1.000 0.412 CA 1.291 18 residues pruned to eliminate duplicates Z: 29 19.772 1.946 0.550 0.415 0.857 0.679 N 1.581 29 residues pruned to eliminate duplicates Z: 8 10.703 1.674 0.399 0.823 1.000 0.857 CA 1.306 8 residues pruned to eliminate duplicates Z: 16 23.994 2.049 0.456 0.885 1.000 0.867 CA 1.499 16 residues pruned to eliminate duplicates Z: 14 26.259 2.129 0.638 0.848 1.000 0.615 CB 1.549 14 residues pruned to eliminate duplicates Z: 7 6.085 1.605 0.693 0.373 0.833 0.500 CB 1.257 Z: 12 6.397 1.710 -0.087 0.485 0.909 0.727 CB 1.379 9 residues pruned to eliminate duplicates Z: 16 17.146 1.851 0.307 0.856 0.933 0.733 CB 1.446 16 residues pruned to eliminate duplicates Z: 10 16.862 2.151 0.057 0.893 1.000 0.778 CA 1.774 10 residues pruned to eliminate duplicates Z: 7 12.617 1.919 0.918 0.782 1.000 0.833 CB 1.092 Z: 9 3.859 1.807 0.169 0.364 0.750 0.500 N 0.997 Z: 20 16.631 1.979 0.505 0.471 0.947 0.579 CB 1.392 20 residues pruned to eliminate duplicates Z: 13 16.355 1.867 0.373 0.859 1.000 0.833 CA 1.355 13 residues pruned to eliminate duplicates Z: 11 17.989 2.056 0.243 0.923 1.000 0.800 CA 1.565 11 residues pruned to eliminate duplicates Z: 15 22.834 2.123 0.514 0.812 0.929 0.643 CA 1.559 15 residues pruned to eliminate duplicates Z: 7 2.329 1.546 0.161 0.431 0.667 0.500 CB 0.854 Z: 6 3.137 1.483 0.565 0.672 0.600 0.600 N 0.860 Z: 8 11.180 1.902 0.475 0.791 0.857 0.714 CA 1.361 8 residues pruned to eliminate duplicates Z: 27 25.210 2.021 0.539 0.624 0.923 0.692 CB 1.533 27 residues pruned to eliminate duplicates Z: 14 23.693 2.175 0.463 0.905 1.000 0.846 CA 1.471 14 residues pruned to eliminate duplicates Z: 12 4.855 1.662 0.239 0.462 0.818 0.636 CB 0.903 11 residues pruned to eliminate duplicates Z: 22 13.004 1.811 0.374 0.474 0.810 0.619 CA 1.446 22 residues pruned to eliminate duplicates Z: 13 17.534 2.057 0.410 0.907 1.000 0.917 CA 1.240 13 residues pruned to eliminate duplicates Z: 11 18.679 2.084 0.402 0.829 1.000 0.800 CA 1.520 11 residues pruned to eliminate duplicates Z: 14 25.862 2.192 0.688 0.854 0.923 0.462 CB 1.551 14 residues pruned to eliminate duplicates Z: 11 16.813 2.023 0.715 0.849 1.000 0.700 CA 1.135 11 residues pruned to eliminate duplicates Z: 7 8.000 1.844 0.099 0.595 1.000 0.500 CA 1.472 Z: 7 10.389 2.109 0.226 0.622 1.000 0.833 CB 1.463 7 residues pruned to eliminate duplicates Z: 7 4.394 1.310 0.522 0.606 0.833 0.500 N 0.975 Z: 24 20.034 1.930 0.503 0.644 0.826 0.739 CA 1.523 20 residues pruned to eliminate duplicates Z: 19 29.859 2.110 0.934 0.825 0.944 0.944 CA 1.378 19 residues pruned to eliminate duplicates Z: 18 29.955 2.144 0.746 0.881 0.941 0.765 CB 1.493 18 residues pruned to eliminate duplicates Z: 16 18.789 1.883 0.382 0.899 0.933 0.533 CB 1.428 16 residues pruned to eliminate duplicates Z: 11 9.784 2.033 0.294 0.689 0.900 0.600 CA 1.099 11 residues pruned to eliminate duplicates Z: 12 21.189 2.137 0.534 0.826 0.909 0.727 CA 1.617 12 residues pruned to eliminate duplicates Z: 6 2.903 1.788 0.147 0.306 0.600 0.600 CB 1.309 Z: 6 6.081 1.777 0.061 0.673 1.000 0.400 CA 1.229 6 residues pruned to eliminate duplicates Z: 9 12.308 1.811 0.450 0.790 0.875 0.750 CB 1.468 9 residues pruned to eliminate duplicates Z: 19 8.454 1.623 0.398 0.555 0.944 0.722 CB 0.881 12 residues pruned to eliminate duplicates Z: 11 14.759 1.767 0.811 0.857 0.900 0.700 N 1.194 11 residues pruned to eliminate duplicates Z: 19 29.438 2.126 0.761 0.843 0.944 0.722 CB 1.462 19 residues pruned to eliminate duplicates Z: 12 6.783 1.859 0.140 0.316 0.818 0.636 CA 1.445 12 residues pruned to eliminate duplicates Z: 17 26.057 2.135 0.606 0.762 1.000 0.812 CA 1.505 21 residues pruned to eliminate duplicates Z: 6 9.623 1.865 0.441 0.850 1.000 0.600 N 1.186 Z: 9 7.230 1.692 0.527 0.416 1.000 0.750 CB 1.080 Z: 11 5.693 1.776 0.142 0.508 1.000 0.800 CB 0.880 15 residues pruned to eliminate duplicates Z: 16 8.526 1.604 0.485 0.336 0.933 0.267 CB 1.185 12 residues pruned to eliminate duplicates Z: 18 26.229 2.099 0.635 0.841 1.000 0.941 CA 1.382 18 residues pruned to eliminate duplicates Z: 6 5.559 1.977 -0.264 0.784 1.000 0.800 CB 1.332 5 residues pruned to eliminate duplicates Z: 29 30.755 2.158 0.657 0.693 0.964 0.714 CB 1.413 29 residues pruned to eliminate duplicates Z: 20 6.692 1.764 0.371 0.301 0.842 0.474 CB 0.941 20 residues pruned to eliminate duplicates Z: 13 14.819 2.112 0.535 0.558 1.000 0.667 CB 1.247 13 residues pruned to eliminate duplicates Z: 19 9.498 1.880 0.297 0.572 0.889 0.500 CB 0.964 19 residues pruned to eliminate duplicates Z: 13 17.535 1.812 0.647 0.744 1.000 0.417 CB 1.364 12 residues pruned to eliminate duplicates Z: 17 27.436 2.171 0.737 0.900 1.000 0.938 CA 1.299 17 residues pruned to eliminate duplicates Z: 14 24.912 2.095 0.841 0.861 0.923 0.692 CB 1.425 14 residues pruned to eliminate duplicates Z: 13 20.726 2.091 0.585 0.888 1.000 0.583 CA 1.300 13 residues pruned to eliminate duplicates Z: 8 15.059 1.827 0.552 0.872 1.000 0.714 CB 1.464 9 residues pruned to eliminate duplicates Z: 10 9.252 2.005 0.547 0.888 0.889 0.778 CA 0.806 10 residues pruned to eliminate duplicates Z: 8 7.525 1.713 0.600 0.572 0.857 0.571 CB 1.130 Z: 19 30.590 2.090 0.678 0.810 1.000 0.667 CA 1.569 16 residues pruned to eliminate duplicates Z: 6 4.434 1.540 0.586 0.703 0.800 0.800 CB 0.843 Z: 18 22.624 2.045 0.525 0.670 1.000 0.529 CA 1.503 18 residues pruned to eliminate duplicates Z: 12 15.658 1.842 0.528 0.789 0.909 0.818 CA 1.432 10 residues pruned to eliminate duplicates Z: 11 6.587 1.804 0.194 0.543 0.900 0.900 CB 1.031 8 residues pruned to eliminate duplicates Z: 6 2.300 1.735 -0.209 0.417 0.600 0.400 N 1.362 6 residues pruned to eliminate duplicates Z: 7 3.088 1.665 0.194 0.418 0.667 0.500 CB 1.036 Z: 10 17.487 2.126 0.525 0.790 1.000 0.889 CA 1.394 10 residues pruned to eliminate duplicates 6 1.751 1.262 0.082 0.555 0.600 0.600 CA 0.905 ? Z: 8 3.522 1.374 0.253 0.412 1.000 0.286 CB 0.848 Z: 18 22.095 2.087 0.494 0.660 0.941 0.588 CA 1.574 18 residues pruned to eliminate duplicates Z: 10 9.341 1.765 0.603 0.588 0.889 0.444 N 1.138 9 residues pruned to eliminate duplicates Z: 28 27.202 2.155 0.671 0.673 0.926 0.667 CB 1.339 28 residues pruned to eliminate duplicates Z: 9 12.191 1.687 0.674 0.911 1.000 0.625 CA 1.082 9 residues pruned to eliminate duplicates Z: 7 4.558 1.448 0.418 0.526 0.833 0.500 N 1.061 7 residues pruned to eliminate duplicates Z: 6 11.998 1.862 0.676 0.744 1.000 1.000 N 1.382 Z: 11 17.793 1.946 0.812 0.736 1.000 0.900 CB 1.291 11 residues pruned to eliminate duplicates Z: 11 3.499 1.510 0.220 0.348 0.800 0.300 CB 0.885 6 1.435 1.336 0.055 0.299 1.000 0.600 CB 0.569 ? Z: 9 5.553 1.539 0.425 0.590 0.875 0.750 CA 0.939 11 residues pruned to eliminate duplicates Z: 7 19.619 2.213 0.924 0.888 1.000 0.500 CB 1.356 7 residues pruned to eliminate duplicates Z: 8 13.160 1.880 0.486 0.771 1.000 1.000 CB 1.401 8 residues pruned to eliminate duplicates Z: 29 11.521 1.742 0.359 0.432 0.857 0.571 CB 1.152 21 residues pruned to eliminate duplicates Z: 7 3.970 1.777 0.167 0.449 0.833 0.667 CB 0.989 Z: 9 14.071 1.830 0.468 0.838 1.000 0.875 N 1.384 9 residues pruned to eliminate duplicates Z: 25 25.851 2.145 0.464 0.553 0.917 0.583 CA 1.742 25 residues pruned to eliminate duplicates Z: 19 15.377 1.714 0.646 0.506 0.944 0.611 CA 1.352 28 residues pruned to eliminate duplicates Z: 9 5.692 1.650 0.262 0.491 0.750 0.500 CB 1.300 Z: 8 2.418 1.487 0.312 0.263 0.714 0.286 CB 0.859 6 1.384 1.537 -0.267 0.121 0.800 0.800 O 1.107 ? Z: 10 16.001 2.175 0.286 0.864 0.889 0.778 CB 1.573 10 residues pruned to eliminate duplicates Z: 17 11.194 1.876 0.367 0.494 0.688 0.375 CB 1.597 17 residues pruned to eliminate duplicates Z: 17 18.461 2.055 0.508 0.621 0.812 0.562 CA 1.635 17 residues pruned to eliminate duplicates 6 1.772 1.350 0.804 0.725 1.000 0.400 CB 0.266 ? Z: 11 11.465 1.771 0.625 0.597 0.900 0.900 CB 1.275 11 residues pruned to eliminate duplicates Z: 8 10.102 1.750 0.563 0.911 1.000 1.000 CA 0.989 8 residues pruned to eliminate duplicates Z: 10 14.671 2.094 0.292 0.857 0.889 0.778 CB 1.498 10 residues pruned to eliminate duplicates Z: 11 11.411 1.950 0.189 0.825 1.000 0.800 CB 1.174 11 residues pruned to eliminate duplicates Z: 13 13.519 1.909 0.557 0.541 0.833 0.750 CA 1.514 13 residues pruned to eliminate duplicates 6 0.795 1.341 0.044 0.291 0.600 0.600 CB 0.536 ? Z: 7 2.433 1.481 0.074 0.243 0.833 0.500 C 1.008 Z: 13 17.863 1.927 0.915 0.485 1.000 0.667 CA 1.417 13 residues pruned to eliminate duplicates Z: 6 4.133 1.564 0.124 0.565 1.000 0.600 CB 0.987 6 residues pruned to eliminate duplicates Z: 6 3.179 1.690 0.253 0.219 1.000 0.400 CB 0.933 Z: 6 3.706 1.850 0.018 0.532 1.000 0.800 CB 0.853 9 1.965 1.369 0.306 0.205 0.500 0.375 N 1.102 ? Z: 6 4.485 1.792 -0.012 0.587 0.800 0.800 CB 1.302 5 residues pruned to eliminate duplicates Z: 14 27.121 2.183 0.599 0.896 1.000 0.769 CA 1.543 14 residues pruned to eliminate duplicates Z: 10 15.636 1.931 0.886 0.640 0.778 0.444 CB 1.613 10 residues pruned to eliminate duplicates 10 1.657 1.295 0.204 0.164 0.556 0.556 N 0.960 ? Z: 8 12.327 1.647 0.799 0.870 1.000 0.571 CA 1.148 6 residues pruned to eliminate duplicates Z: 10 2.742 1.255 0.576 0.354 0.778 0.444 N 0.696 Z: 19 8.901 1.701 0.283 0.439 1.000 0.611 CB 1.024 19 residues pruned to eliminate duplicates Z: 7 5.484 1.776 0.150 0.672 0.833 0.667 CB 1.123 7 residues pruned to eliminate duplicates Z: 13 9.185 1.705 0.260 0.528 0.917 0.750 CB 1.309 12 residues pruned to eliminate duplicates Z: 8 3.146 1.407 0.525 0.241 0.714 0.286 CA 1.047 Z: 10 4.441 1.654 0.059 0.466 0.778 0.333 CB 1.125 10 residues pruned to eliminate duplicates Z: 6 4.676 1.880 0.053 0.602 0.800 0.800 N 1.198 6 residues pruned to eliminate duplicates Z: 14 6.569 1.550 0.544 0.349 0.769 0.308 N 1.166 10 residues pruned to eliminate duplicates Z: 7 4.031 1.445 0.415 0.545 1.000 0.500 O 0.771 Z: 7 7.825 1.862 -0.086 0.772 1.000 0.667 N 1.476 Z: 7 5.756 1.294 0.518 0.682 1.000 0.833 CA 1.012 Z: 15 10.957 1.708 0.993 0.420 0.714 0.429 CB 1.309 15 residues pruned to eliminate duplicates 6 1.741 1.250 0.189 0.401 0.800 0.600 CB 0.727 ? Z: 18 24.816 2.125 0.489 0.815 1.000 0.941 CA 1.447 18 residues pruned to eliminate duplicates Z: 6 4.464 1.868 0.412 0.222 0.800 0.200 CA 1.310 4 residues pruned to eliminate duplicates Z: 6 8.206 1.669 0.762 0.707 1.000 0.600 CA 1.034 6 residues pruned to eliminate duplicates 6 1.395 1.192 0.320 0.479 0.600 0.600 O 0.675 ? Z: 9 10.197 1.920 0.165 0.553 1.000 0.625 CA 1.531 9 residues pruned to eliminate duplicates Z: 8 3.471 1.090 0.605 0.425 1.000 0.286 N 0.811 Z: 9 3.596 1.531 0.189 0.354 0.875 0.375 CB 0.935 Z: 19 10.826 1.880 0.428 0.499 0.722 0.389 CB 1.318 19 residues pruned to eliminate duplicates Z: 20 11.878 1.956 0.616 0.393 0.632 0.526 CB 1.528 20 residues pruned to eliminate duplicates Z: 7 4.147 1.399 0.498 0.621 0.833 0.833 CB 0.865 Z: 7 4.645 1.575 0.577 0.624 1.000 0.833 CB 0.679 Z: 7 4.048 1.499 0.140 0.336 1.000 0.500 CA 1.157 7 residues pruned to eliminate duplicates Z: 6 2.825 1.329 0.236 0.507 1.000 0.400 N 0.764 Z: 6 3.787 1.237 0.439 0.585 1.000 0.800 CB 0.877 Z: 6 10.371 1.946 0.222 0.778 1.000 1.000 CA 1.527 6 residues pruned to eliminate duplicates Z: 11 14.213 1.857 0.259 0.840 1.000 0.800 CA 1.435 11 residues pruned to eliminate duplicates Z: 31 22.405 2.038 0.473 0.525 0.833 0.667 CA 1.595 32 residues pruned to eliminate duplicates Z: 9 2.435 1.555 0.270 0.427 0.625 0.375 CB 0.753 8 residues pruned to eliminate duplicates Z: 9 5.030 1.415 0.279 0.451 0.875 0.375 CB 1.182 Z: 14 4.683 1.828 -0.030 0.326 0.769 0.308 CB 1.152 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 4.545 1.770 0.059 0.416 0.750 0.500 CB 1.247 12 residues pruned to eliminate duplicates Z: 6 2.197 1.626 0.078 0.333 0.600 0.200 CA 1.121 6 residues pruned to eliminate duplicates Z: 21 7.729 1.681 0.267 0.350 0.850 0.450 CB 1.123 21 residues pruned to eliminate duplicates Z: 12 5.562 1.628 0.215 0.371 0.909 0.545 CA 1.071 10 residues pruned to eliminate duplicates Z: 6 6.342 1.571 1.107 0.350 1.000 0.800 CA 1.008 6 residues pruned to eliminate duplicates Z: 11 9.844 1.783 0.558 0.558 0.800 0.700 CB 1.324 11 residues pruned to eliminate duplicates Z: 20 10.443 1.768 0.519 0.512 0.789 0.632 CB 1.117 20 residues pruned to eliminate duplicates Z: 17 11.498 1.718 0.471 0.499 0.875 0.625 CB 1.301 17 residues pruned to eliminate duplicates Z: 23 9.945 1.660 0.553 0.392 0.727 0.591 CB 1.267 16 residues pruned to eliminate duplicates Z: 6 2.329 1.122 0.468 0.430 1.000 0.000 CB 0.680 Z: 8 14.053 1.623 0.881 0.898 1.000 0.714 CA 1.244 8 residues pruned to eliminate duplicates Z: 9 15.445 1.643 0.877 0.896 1.000 0.750 N 1.267 9 residues pruned to eliminate duplicates Z: 8 11.298 1.432 1.120 0.844 1.000 1.000 N 1.047 8 residues pruned to eliminate duplicates Z: 8 13.191 1.572 1.193 0.762 1.000 0.714 CA 1.146 8 residues pruned to eliminate duplicates Z: 19 12.936 1.723 0.311 0.749 0.778 0.556 CB 1.389 19 residues pruned to eliminate duplicates Z: 17 16.243 1.853 0.233 0.900 0.938 0.625 CB 1.354 17 residues pruned to eliminate duplicates Z: 17 17.209 1.881 0.230 0.899 0.938 0.625 CB 1.418 17 residues pruned to eliminate duplicates Z: 16 20.201 1.900 0.365 0.893 1.000 0.533 CB 1.444 16 residues pruned to eliminate duplicates Z: 11 16.881 2.144 0.539 0.891 0.900 0.700 CB 1.292 11 residues pruned to eliminate duplicates Z: 13 11.392 1.973 0.303 0.742 0.750 0.667 CB 1.374 13 residues pruned to eliminate duplicates Z: 10 17.942 2.221 0.527 0.890 1.000 0.778 CB 1.269 10 residues pruned to eliminate duplicates Z: 11 13.925 2.108 0.580 0.884 0.800 0.600 CB 1.194 11 residues pruned to eliminate duplicates Z: 11 16.506 2.160 0.841 0.894 0.800 0.700 CB 1.177 11 residues pruned to eliminate duplicates Z: 21 17.093 1.926 0.572 0.508 0.850 0.550 CB 1.473 33 residues pruned to eliminate duplicates Z: 17 19.235 1.832 0.594 0.924 0.875 0.375 CB 1.322 Z: 16 22.312 1.915 0.489 0.905 1.000 0.733 CA 1.439 17 residues pruned to eliminate duplicates Z: 6 3.904 1.287 0.405 0.433 1.000 0.600 O 1.035 6 residues pruned to eliminate duplicates Z: 9 8.637 1.878 0.296 0.594 0.875 0.625 CA 1.311 10 residues pruned to eliminate duplicates Z: 7 3.454 1.705 0.406 0.370 1.000 0.833 CB 0.676 7 residues pruned to eliminate duplicates Z: 27 36.460 2.261 0.761 0.737 0.962 0.654 CB 1.510 30 residues pruned to eliminate duplicates Z: 6 3.180 1.330 0.203 0.643 1.000 0.800 CB 0.778 6 residues pruned to eliminate duplicates Z: 28 30.391 2.186 0.652 0.654 0.926 0.519 CB 1.515 28 residues pruned to eliminate duplicates Z: 28 25.975 2.218 0.471 0.640 0.889 0.741 CB 1.512 28 residues pruned to eliminate duplicates Z: 29 31.844 2.208 0.646 0.664 0.929 0.714 CB 1.531 29 residues pruned to eliminate duplicates Z: 30 27.543 2.114 0.664 0.618 0.966 0.655 CB 1.346 30 residues pruned to eliminate duplicates Z: 17 12.955 2.032 0.417 0.444 0.875 0.812 CB 1.363 17 residues pruned to eliminate duplicates Z: 23 32.938 2.189 0.774 0.651 0.955 0.591 CB 1.646 23 residues pruned to eliminate duplicates Z: 28 33.301 2.228 0.694 0.662 0.963 0.704 CB 1.518 28 residues pruned to eliminate duplicates Z: 29 34.498 2.223 0.810 0.661 0.964 0.607 CB 1.447 28 residues pruned to eliminate duplicates Z: 17 31.138 2.201 0.706 0.912 1.000 0.688 CA 1.469 17 residues pruned to eliminate duplicates Z: 30 32.662 2.152 0.758 0.682 0.966 0.759 CB 1.405 30 residues pruned to eliminate duplicates Z: 51 39.124 2.165 0.602 0.633 0.880 0.620 CB 1.600 55 residues pruned to eliminate duplicates Z: 18 31.641 2.175 1.034 0.884 0.941 0.706 CB 1.332 18 residues pruned to eliminate duplicates Z: 28 33.382 2.210 0.644 0.698 0.963 0.556 CB 1.533 28 residues pruned to eliminate duplicates Z: 28 35.598 2.189 0.870 0.708 0.963 0.778 CB 1.438 28 residues pruned to eliminate duplicates Z: 33 28.281 2.055 0.730 0.625 0.906 0.531 CB 1.380 33 residues pruned to eliminate duplicates Z: 30 32.100 2.141 0.710 0.661 1.000 0.552 CB 1.403 30 residues pruned to eliminate duplicates Z: 27 33.517 2.230 0.733 0.657 0.962 0.731 CB 1.530 27 residues pruned to eliminate duplicates Z: 60 40.436 2.073 0.685 0.604 0.915 0.695 CB 1.491 68 residues pruned to eliminate duplicates Z: 29 33.696 2.192 0.819 0.690 0.964 0.571 CB 1.392 29 residues pruned to eliminate duplicates Z: 30 34.951 2.174 0.813 0.630 0.966 0.586 CB 1.510 30 residues pruned to eliminate duplicates Z: 27 37.572 2.222 0.860 0.691 1.000 0.769 CB 1.497 27 residues pruned to eliminate duplicates Z: 55 46.623 2.164 0.686 0.647 0.944 0.759 CB 1.605 54 residues pruned to eliminate duplicates Z: 6 5.887 1.607 0.634 0.424 1.000 0.600 CB 1.085 6 residues pruned to eliminate duplicates Z: 62 37.724 2.079 0.532 0.591 0.902 0.738 CB 1.542 62 residues pruned to eliminate duplicates Z: 40 28.710 2.095 0.494 0.611 0.795 0.667 CB 1.663 40 residues pruned to eliminate duplicates Z: 6 11.761 2.054 0.691 0.455 1.000 0.800 CB 1.585 6 residues pruned to eliminate duplicates Z: 30 23.612 2.023 0.515 0.525 0.862 0.621 CB 1.619 30 residues pruned to eliminate duplicates Z: 26 28.941 2.139 0.624 0.580 0.920 0.680 CB 1.678 26 residues pruned to eliminate duplicates Z: 28 29.876 2.090 0.684 0.567 0.926 0.667 CB 1.653 28 residues pruned to eliminate duplicates Z: 41 28.107 2.075 0.382 0.556 0.900 0.675 CB 1.631 41 residues pruned to eliminate duplicates Z: 27 25.853 2.112 0.538 0.524 0.885 0.577 CB 1.723 27 residues pruned to eliminate duplicates Z: 29 26.423 2.058 0.519 0.543 0.929 0.643 CB 1.650 29 residues pruned to eliminate duplicates Z: 28 25.591 2.098 0.496 0.535 0.889 0.593 CA 1.705 28 residues pruned to eliminate duplicates Z: 26 24.143 2.016 0.622 0.533 0.840 0.520 CA 1.703 26 residues pruned to eliminate duplicates Z: 25 27.948 2.097 0.552 0.577 0.917 0.625 CA 1.776 25 residues pruned to eliminate duplicates Z: 39 29.260 2.074 0.471 0.605 0.895 0.526 CB 1.574 39 residues pruned to eliminate duplicates Z: 36 31.369 2.103 0.488 0.644 0.886 0.686 CB 1.672 36 residues pruned to eliminate duplicates Z: 31 27.378 1.978 0.639 0.547 0.933 0.733 CB 1.578 31 residues pruned to eliminate duplicates Z: 24 30.988 2.199 0.594 0.605 0.913 0.739 CB 1.827 24 residues pruned to eliminate duplicates Z: 24 27.048 2.166 0.585 0.579 0.870 0.696 CB 1.750 24 residues pruned to eliminate duplicates Z: 34 25.178 1.978 0.526 0.492 0.939 0.545 CB 1.560 34 residues pruned to eliminate duplicates Z: 16 9.154 1.864 0.021 0.629 0.867 0.667 CB 1.269 16 residues pruned to eliminate duplicates Z: 50 38.782 2.129 0.594 0.610 0.918 0.531 CB 1.601 50 residues pruned to eliminate duplicates Z: 14 17.034 2.096 0.232 0.735 0.923 0.692 CB 1.606 14 residues pruned to eliminate duplicates Z: 15 23.233 2.083 0.705 0.720 0.929 0.643 CB 1.543 15 residues pruned to eliminate duplicates Z: 37 33.665 2.097 0.543 0.638 0.917 0.778 CB 1.663 37 residues pruned to eliminate duplicates Z: 15 18.435 2.064 0.699 0.620 0.857 0.500 CB 1.464 15 residues pruned to eliminate duplicates Z: 10 24.762 2.279 0.618 0.893 0.889 0.667 CB 1.808 10 residues pruned to eliminate duplicates Z: 37 35.716 2.166 0.606 0.635 0.889 0.639 CB 1.697 37 residues pruned to eliminate duplicates Z: 11 18.192 2.141 0.419 0.776 0.900 0.500 CA 1.650 11 residues pruned to eliminate duplicates Z: 11 21.495 2.181 0.756 0.783 0.800 0.700 CA 1.729 11 residues pruned to eliminate duplicates Z: 11 20.472 2.161 0.568 0.814 0.900 0.700 CB 1.616 11 residues pruned to eliminate duplicates Z: 11 24.584 2.151 0.665 0.802 1.000 0.600 CB 1.667 11 residues pruned to eliminate duplicates Z: 14 19.015 2.139 0.616 0.642 0.923 0.538 CB 1.447 14 residues pruned to eliminate duplicates Z: 10 3.215 1.306 0.657 0.350 0.778 0.222 N 0.749 10 residues pruned to eliminate duplicates Z: 8 2.290 1.316 0.662 0.184 0.571 0.429 O 1.012 8 residues pruned to eliminate duplicates 6 1.605 1.451 0.365 0.100 0.600 0.400 CA 1.006 ? Z: 28 20.190 1.947 0.594 0.482 0.889 0.593 CB 1.435 28 residues pruned to eliminate duplicates Z: 8 4.107 1.478 0.557 0.333 0.857 0.143 N 0.945 8 residues pruned to eliminate duplicates Z: 14 9.205 1.810 0.591 0.429 0.846 0.538 CA 1.128 14 residues pruned to eliminate duplicates Z: 14 13.732 1.928 0.622 0.497 0.846 0.615 CA 1.444 14 residues pruned to eliminate duplicates Z: 27 23.217 2.045 0.559 0.509 0.923 0.615 CB 1.534 31 residues pruned to eliminate duplicates Z: 6 4.051 1.382 0.733 0.341 1.000 0.600 O 0.899 Z: 6 5.136 1.649 0.802 0.419 1.000 0.600 N 0.841 6 residues pruned to eliminate duplicates Z: 23 19.893 1.996 0.568 0.564 0.864 0.545 CB 1.475 23 residues pruned to eliminate duplicates Z: 26 23.551 2.060 0.627 0.502 0.960 0.680 CB 1.462 33 residues pruned to eliminate duplicates Z: 6 5.354 1.763 0.455 0.363 0.800 0.600 CA 1.352 6 residues pruned to eliminate duplicates Z: 39 21.067 1.970 0.328 0.505 0.947 0.526 CB 1.372 40 residues pruned to eliminate duplicates Z: 12 14.168 1.964 0.223 0.801 1.000 0.636 CB 1.367 12 residues pruned to eliminate duplicates Z: 28 14.991 1.951 0.316 0.397 0.889 0.593 CB 1.410 28 residues pruned to eliminate duplicates Z: 21 16.502 1.971 0.260 0.627 0.900 0.750 CB 1.465 21 residues pruned to eliminate duplicates Z: 34 19.885 1.961 0.454 0.556 0.909 0.606 CB 1.265 40 residues pruned to eliminate duplicates Z: 12 18.223 1.955 0.313 0.878 1.000 0.909 CA 1.552 12 residues pruned to eliminate duplicates Z: 37 23.973 2.031 0.364 0.580 0.917 0.611 CB 1.457 50 residues pruned to eliminate duplicates Z: 12 14.934 2.006 0.081 0.866 1.000 0.909 CA 1.520 12 residues pruned to eliminate duplicates Z: 35 21.661 2.009 0.350 0.516 0.912 0.676 CB 1.478 33 residues pruned to eliminate duplicates Z: 9 14.257 2.203 0.032 0.920 1.000 1.000 CB 1.561 9 residues pruned to eliminate duplicates Z: 34 23.858 1.990 0.437 0.537 0.970 0.727 CB 1.444 35 residues pruned to eliminate duplicates Z: 10 16.893 2.203 0.110 0.895 1.000 0.778 CB 1.651 10 residues pruned to eliminate duplicates Z: 37 23.946 1.952 0.486 0.528 0.917 0.583 CB 1.460 36 residues pruned to eliminate duplicates Z: 12 18.042 2.111 0.513 0.769 0.909 0.727 CB 1.476 12 residues pruned to eliminate duplicates Z: 18 13.926 1.977 0.528 0.427 0.882 0.353 CB 1.367 18 residues pruned to eliminate duplicates Z: 14 12.458 2.095 0.473 0.444 0.923 0.538 CB 1.285 14 residues pruned to eliminate duplicates Z: 31 19.820 1.976 0.451 0.494 1.000 0.633 CB 1.270 31 residues pruned to eliminate duplicates Z: 34 22.028 2.010 0.463 0.549 0.939 0.636 CB 1.322 34 residues pruned to eliminate duplicates Z: 15 12.030 2.022 0.607 0.545 0.857 0.571 CB 1.104 16 residues pruned to eliminate duplicates Z: 10 17.654 2.142 0.552 0.805 1.000 0.667 CA 1.357 11 residues pruned to eliminate duplicates Z: 11 14.325 1.985 0.629 0.802 0.800 0.600 CA 1.345 10 residues pruned to eliminate duplicates Z: 10 13.974 2.022 0.662 0.750 0.778 0.556 CA 1.425 10 residues pruned to eliminate duplicates Z: 15 13.808 2.058 0.653 0.530 0.857 0.500 CB 1.228 15 residues pruned to eliminate duplicates Z: 15 14.608 2.063 0.539 0.525 0.929 0.500 CB 1.292 15 residues pruned to eliminate duplicates Z: 14 13.335 1.970 0.554 0.487 0.846 0.538 CB 1.446 14 residues pruned to eliminate duplicates Z: 36 26.525 2.038 0.599 0.583 0.886 0.629 CA 1.433 36 residues pruned to eliminate duplicates Z: 6 4.882 1.782 0.304 0.410 1.000 0.800 CA 1.033 6 residues pruned to eliminate duplicates Z: 20 26.284 2.069 0.605 0.745 0.947 0.842 CA 1.539 20 residues pruned to eliminate duplicates Z: 19 26.752 2.120 0.566 0.783 1.000 0.889 CA 1.481 19 residues pruned to eliminate duplicates Z: 18 29.595 2.214 0.796 0.761 0.941 0.824 CA 1.521 18 residues pruned to eliminate duplicates Z: 19 33.282 2.161 0.890 0.792 1.000 0.778 CA 1.486 19 residues pruned to eliminate duplicates Z: 21 23.474 1.995 0.652 0.693 0.950 0.750 CA 1.405 21 residues pruned to eliminate duplicates Z: 19 32.569 2.153 0.753 0.778 1.000 0.722 CA 1.591 19 residues pruned to eliminate duplicates Z: 21 33.725 2.092 0.802 0.792 1.000 0.600 CA 1.549 21 residues pruned to eliminate duplicates Z: 22 32.266 2.047 0.798 0.783 1.000 0.762 CA 1.492 22 residues pruned to eliminate duplicates Z: 16 32.636 2.305 0.678 0.787 1.000 0.733 CA 1.693 16 residues pruned to eliminate duplicates Z: 20 32.831 2.083 0.844 0.770 1.000 0.737 CA 1.545 20 residues pruned to eliminate duplicates Z: 20 31.720 2.092 0.840 0.822 0.947 0.526 CA 1.510 20 residues pruned to eliminate duplicates Z: 21 34.872 2.068 0.880 0.787 1.000 0.550 CA 1.558 20 residues pruned to eliminate duplicates Z: 17 28.601 1.970 0.984 0.898 0.938 0.312 N 1.396 17 residues pruned to eliminate duplicates Z: 17 26.209 1.902 0.998 0.855 0.938 0.375 N 1.357 17 residues pruned to eliminate duplicates Z: 13 15.587 1.937 0.401 0.673 1.000 0.667 CB 1.414 17 residues pruned to eliminate duplicates Z: 9 16.209 1.887 0.727 0.784 1.000 0.625 CB 1.369 9 residues pruned to eliminate duplicates Z: 9 10.798 1.800 0.299 0.721 1.000 0.625 N 1.337 9 residues pruned to eliminate duplicates Z: 8 13.428 1.956 0.450 0.670 1.000 0.429 N 1.530 8 residues pruned to eliminate duplicates Z: 8 5.383 1.780 0.384 0.442 0.857 0.143 CB 1.023 8 residues pruned to eliminate duplicates Z: 7 10.082 1.992 0.170 0.720 1.000 0.333 CB 1.447 7 residues pruned to eliminate duplicates Z: 14 13.285 1.855 0.407 0.485 1.000 0.538 CB 1.433 15 residues pruned to eliminate duplicates Z: 8 12.538 2.047 0.557 0.696 0.857 0.429 CB 1.450 8 residues pruned to eliminate duplicates Z: 12 12.838 1.929 0.489 0.556 0.909 0.273 CB 1.403 12 residues pruned to eliminate duplicates Z: 14 7.466 1.782 0.278 0.410 0.846 0.308 CB 1.180 14 residues pruned to eliminate duplicates Z: 9 2.031 1.687 -0.264 0.290 0.750 0.375 N 0.975 Z: 6 3.270 1.605 0.159 0.207 1.000 0.000 CB 1.112 Z: 19 21.837 2.078 0.498 0.611 0.944 0.611 CB 1.575 19 residues pruned to eliminate duplicates Z: 19 23.779 2.080 0.497 0.654 1.000 0.722 CB 1.560 22 residues pruned to eliminate duplicates Z: 6 3.580 1.699 -0.117 0.302 1.000 0.400 O 1.332 Z: 14 22.826 2.062 0.631 0.750 1.000 0.846 CA 1.505 20 residues pruned to eliminate duplicates Z: 22 13.945 2.001 0.263 0.444 0.810 0.429 CB 1.575 22 residues pruned to eliminate duplicates Z: 18 18.051 2.082 0.375 0.623 0.941 0.588 CA 1.447 18 residues pruned to eliminate duplicates Z: 17 19.014 2.145 0.510 0.666 0.938 0.500 CA 1.342 17 residues pruned to eliminate duplicates Z: 18 20.632 2.117 0.463 0.646 0.941 0.647 CA 1.498 18 residues pruned to eliminate duplicates Z: 17 18.744 2.115 0.388 0.688 0.875 0.750 CA 1.535 17 residues pruned to eliminate duplicates Z: 18 19.090 2.134 0.523 0.652 0.765 0.471 CA 1.617 18 residues pruned to eliminate duplicates Z: 18 23.984 2.140 0.696 0.614 0.882 0.706 CA 1.630 18 residues pruned to eliminate duplicates Z: 17 24.945 2.139 0.848 0.665 0.875 0.562 CA 1.548 17 residues pruned to eliminate duplicates Z: 18 25.466 2.034 0.840 0.634 0.941 0.471 CA 1.547 18 residues pruned to eliminate duplicates Z: 18 25.838 2.080 0.889 0.627 0.941 0.471 CB 1.504 20 residues pruned to eliminate duplicates Z: 14 25.497 2.065 0.973 0.870 1.000 0.615 CA 1.266 14 residues pruned to eliminate duplicates Z: 17 25.536 2.107 0.831 0.701 0.875 0.500 CB 1.574 18 residues pruned to eliminate duplicates Z: 16 27.175 2.097 0.637 0.835 1.000 0.667 CA 1.531 20 residues pruned to eliminate duplicates Z: 16 23.927 2.000 0.678 0.812 1.000 0.733 CA 1.403 16 residues pruned to eliminate duplicates Z: 20 27.437 2.103 0.599 0.719 0.947 0.632 CA 1.621 20 residues pruned to eliminate duplicates Z: 15 22.898 2.108 0.480 0.852 1.000 0.857 CA 1.451 15 residues pruned to eliminate duplicates Z: 16 24.825 2.057 0.549 0.882 1.000 0.867 CA 1.456 16 residues pruned to eliminate duplicates Z: 18 27.641 2.151 0.578 0.748 1.000 0.647 CA 1.582 18 residues pruned to eliminate duplicates Z: 23 24.851 1.985 0.609 0.683 0.909 0.636 CA 1.543 19 residues pruned to eliminate duplicates Z: 13 17.701 2.091 0.418 0.752 0.917 0.667 CA 1.502 13 residues pruned to eliminate duplicates Z: 19 27.111 2.146 0.656 0.764 0.889 0.667 CB 1.600 23 residues pruned to eliminate duplicates Z: 16 25.026 2.077 0.660 0.840 0.933 0.733 CA 1.499 16 residues pruned to eliminate duplicates Z: 15 25.050 2.173 0.745 0.628 0.929 0.571 CB 1.686 14 residues pruned to eliminate duplicates Z: 16 23.603 2.061 0.531 0.873 0.933 0.600 N 1.507 16 residues pruned to eliminate duplicates Z: 14 26.592 2.211 0.755 0.677 1.000 0.538 CB 1.614 15 residues pruned to eliminate duplicates Z: 11 19.978 2.102 0.942 0.701 1.000 0.600 CB 1.289 11 residues pruned to eliminate duplicates Z: 17 22.037 2.075 0.732 0.540 0.938 0.500 CB 1.572 17 residues pruned to eliminate duplicates Z: 11 13.864 1.962 0.931 0.462 1.000 0.400 N 1.204 11 residues pruned to eliminate duplicates Z: 19 32.179 2.148 0.720 0.743 1.000 0.722 CA 1.651 19 residues pruned to eliminate duplicates Z: 14 13.797 1.903 0.724 0.655 0.692 0.462 CB 1.458 14 residues pruned to eliminate duplicates Z: 13 14.242 1.902 0.420 0.732 0.917 0.667 CB 1.348 13 residues pruned to eliminate duplicates Z: 9 6.193 1.855 0.393 0.584 0.625 0.375 CB 1.251 7 residues pruned to eliminate duplicates Z: 10 19.924 2.097 0.494 0.823 1.000 0.778 CA 1.603 13 residues pruned to eliminate duplicates Z: 12 20.630 1.982 0.647 0.830 1.000 0.727 CB 1.433 13 residues pruned to eliminate duplicates Z: 10 22.116 2.092 0.601 0.847 1.000 0.889 CA 1.634 10 residues pruned to eliminate duplicates Z: 12 17.882 1.891 0.503 0.851 1.000 0.909 CA 1.405 12 residues pruned to eliminate duplicates Z: 11 16.535 2.035 0.528 0.744 0.900 0.800 CA 1.502 11 residues pruned to eliminate duplicates Z: 13 15.589 1.944 0.641 0.776 0.833 0.667 CB 1.326 13 residues pruned to eliminate duplicates Z: 17 14.042 1.762 0.639 0.570 0.875 0.625 CB 1.298 17 residues pruned to eliminate duplicates Z: 8 2.714 1.430 0.872 0.245 0.714 0.286 N 0.721 8 residues pruned to eliminate duplicates Z: 15 12.798 1.827 0.600 0.664 0.786 0.500 CB 1.280 15 residues pruned to eliminate duplicates Z: 14 12.448 1.822 0.601 0.664 0.846 0.538 CA 1.202 14 residues pruned to eliminate duplicates 299 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 6 D: 7 E: 28 F: 9 G: 16 H: 19 I: 63 J: 76 K: 13 L: 17 M: 19 N: 11 CC for partial structure against native data = 27.46 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.479, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.542, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.607, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.600, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.595, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.594, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.592, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.590, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.589, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2487 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 474 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 30.613 2.237 0.692 0.908 1.000 0.875 CA 1.437 B: 17 30.761 2.238 0.638 0.910 1.000 0.750 CA 1.488 17 residues pruned to eliminate duplicates C: 24 21.461 2.024 0.523 0.527 0.957 0.478 CB 1.478 D: 15 26.609 2.118 0.800 0.782 0.929 0.786 CB 1.566 E: 17 35.365 2.289 0.900 0.890 0.938 0.438 CB 1.560 16 residues pruned to eliminate duplicates F: 11 24.204 2.214 0.442 0.867 1.000 0.800 CA 1.755 G: 11 22.435 2.223 0.708 0.850 0.800 0.800 CA 1.731 11 residues pruned to eliminate duplicates H: 14 13.533 1.965 0.350 0.848 1.000 0.769 CA 1.049 I: 11 24.115 2.134 0.667 0.836 1.000 0.800 CA 1.604 11 residues pruned to eliminate duplicates J: 15 25.104 2.100 0.561 0.874 0.929 0.857 CA 1.605 15 residues pruned to eliminate duplicates K: 11 17.338 2.061 0.239 0.872 1.000 0.800 CB 1.566 L: 11 18.500 2.116 0.433 0.793 0.900 0.800 CA 1.659 11 residues pruned to eliminate duplicates M: 12 11.772 2.026 0.140 0.887 0.909 0.636 CB 1.219 N: 14 20.860 2.167 0.181 0.903 1.000 0.846 CB 1.612 O: 12 18.935 2.116 0.649 0.799 0.818 0.636 CA 1.540 12 residues pruned to eliminate duplicates P: 16 26.268 2.096 0.509 0.911 1.000 0.933 CA 1.520 14 residues pruned to eliminate duplicates Q: 9 6.315 1.767 0.038 0.730 1.000 0.625 CB 0.989 R: 21 27.943 2.154 0.576 0.659 0.900 0.700 CA 1.764 12 residues pruned to eliminate duplicates S: 16 16.756 1.894 0.512 0.909 1.000 0.533 CB 1.072 12 residues pruned to eliminate duplicates T: 8 16.005 2.265 0.434 0.877 0.857 0.571 CA 1.578 U: 27 18.300 2.005 0.438 0.465 0.885 0.615 CB 1.458 27 residues pruned to eliminate duplicates V: 15 24.418 2.070 0.733 0.811 0.929 0.714 CB 1.494 16 residues pruned to eliminate duplicates W: 10 5.539 1.878 0.395 0.346 0.556 0.444 N 1.499 X: 10 19.869 2.269 0.328 0.882 0.889 0.667 CB 1.790 Y: 15 22.799 2.111 0.377 0.913 1.000 0.929 CA 1.483 15 residues pruned to eliminate duplicates Z: 25 25.414 2.106 0.680 0.616 0.875 0.667 CB 1.502 23 residues pruned to eliminate duplicates Z: 12 17.616 2.084 0.612 0.815 0.818 0.727 CA 1.469 12 residues pruned to eliminate duplicates Z: 10 22.136 2.223 0.340 0.891 1.000 1.000 CB 1.780 10 residues pruned to eliminate duplicates Z: 9 20.518 2.157 0.563 0.908 1.000 0.875 CB 1.528 9 residues pruned to eliminate duplicates Z: 18 27.162 2.085 0.789 0.864 0.941 0.765 CA 1.375 18 residues pruned to eliminate duplicates Z: 13 19.153 2.157 0.515 0.874 0.917 0.750 CA 1.344 14 residues pruned to eliminate duplicates Z: 11 16.780 2.049 0.256 0.903 0.900 0.900 CA 1.633 11 residues pruned to eliminate duplicates Z: 11 18.709 2.210 0.770 0.746 0.700 0.600 CA 1.734 11 residues pruned to eliminate duplicates Z: 15 26.669 2.091 0.630 0.845 1.000 0.786 CA 1.556 14 residues pruned to eliminate duplicates Z: 16 27.522 2.231 0.661 0.876 0.933 0.400 CB 1.493 17 residues pruned to eliminate duplicates Z: 26 10.930 1.815 0.405 0.328 0.800 0.400 CA 1.294 26 residues pruned to eliminate duplicates Z: 11 15.994 2.121 0.284 0.664 0.900 0.700 N 1.774 11 residues pruned to eliminate duplicates Z: 18 24.727 1.902 0.728 0.888 0.941 0.647 CA 1.397 17 residues pruned to eliminate duplicates Z: 50 43.483 2.199 0.693 0.643 0.939 0.694 CB 1.555 41 residues pruned to eliminate duplicates Z: 11 9.429 1.868 0.484 0.459 0.800 0.800 CB 1.402 11 residues pruned to eliminate duplicates Z: 13 23.021 2.110 0.726 0.899 0.917 0.750 CB 1.423 13 residues pruned to eliminate duplicates Z: 12 18.314 1.926 0.484 0.828 1.000 0.636 CB 1.454 11 residues pruned to eliminate duplicates Z: 16 25.353 2.021 0.648 0.925 0.933 0.467 CA 1.478 16 residues pruned to eliminate duplicates Z: 13 13.664 1.968 0.465 0.802 0.750 0.667 CB 1.401 Z: 7 3.042 1.888 0.015 0.411 0.667 0.667 CB 1.066 Z: 7 15.377 2.293 0.346 0.905 1.000 0.833 CB 1.448 8 residues pruned to eliminate duplicates Z: 10 19.347 2.266 0.246 0.906 0.889 0.889 CB 1.827 10 residues pruned to eliminate duplicates Z: 27 18.074 2.035 0.308 0.525 0.808 0.500 CA 1.608 27 residues pruned to eliminate duplicates Z: 9 13.639 2.028 0.490 0.851 0.750 0.750 CA 1.575 8 residues pruned to eliminate duplicates Z: 10 13.590 2.163 0.313 0.743 0.778 0.556 CB 1.649 10 residues pruned to eliminate duplicates Z: 27 18.926 1.944 0.578 0.420 0.923 0.577 CB 1.425 27 residues pruned to eliminate duplicates Z: 13 28.491 2.260 0.664 0.920 0.917 0.833 CB 1.679 13 residues pruned to eliminate duplicates Z: 13 13.026 1.979 0.092 0.788 0.917 0.667 CA 1.474 13 residues pruned to eliminate duplicates Z: 17 32.419 2.195 0.936 0.898 0.938 0.812 CB 1.456 17 residues pruned to eliminate duplicates Z: 29 37.981 2.131 1.035 0.712 0.964 0.679 CB 1.416 28 residues pruned to eliminate duplicates Z: 16 35.416 2.252 0.877 0.925 1.000 0.867 CA 1.518 16 residues pruned to eliminate duplicates Z: 11 10.848 1.972 0.332 0.822 1.000 0.700 CB 0.988 11 residues pruned to eliminate duplicates Z: 14 22.325 2.149 0.527 0.868 0.923 0.538 CA 1.495 14 residues pruned to eliminate duplicates Z: 14 27.314 2.193 0.575 0.895 1.000 0.769 CB 1.572 14 residues pruned to eliminate duplicates Z: 26 23.340 2.082 0.534 0.539 0.880 0.600 CA 1.599 26 residues pruned to eliminate duplicates Z: 24 22.266 2.106 0.468 0.573 0.913 0.609 CB 1.532 24 residues pruned to eliminate duplicates Z: 15 21.892 2.027 0.630 0.806 1.000 0.857 CA 1.356 16 residues pruned to eliminate duplicates Z: 15 24.102 2.093 0.468 0.905 1.000 0.786 CB 1.493 15 residues pruned to eliminate duplicates Z: 13 19.800 2.154 0.627 0.858 1.000 0.833 CA 1.201 13 residues pruned to eliminate duplicates Z: 6 4.739 1.451 0.521 0.557 0.800 0.600 CA 1.136 Z: 7 7.131 1.876 0.090 0.725 1.000 0.833 CB 1.162 7 residues pruned to eliminate duplicates Z: 17 28.930 1.957 0.856 0.902 1.000 0.438 CB 1.421 17 residues pruned to eliminate duplicates Z: 12 23.861 2.193 0.710 0.914 1.000 0.909 CA 1.357 13 residues pruned to eliminate duplicates Z: 14 8.830 1.875 0.549 0.306 0.846 0.462 CB 1.236 Z: 13 7.748 1.619 0.363 0.466 0.917 0.667 N 1.144 7 residues pruned to eliminate duplicates Z: 11 19.046 1.961 0.411 0.861 1.000 0.700 N 1.599 11 residues pruned to eliminate duplicates Z: 27 35.827 2.177 0.824 0.742 0.885 0.731 CB 1.610 27 residues pruned to eliminate duplicates Z: 13 23.496 2.101 0.865 0.908 1.000 0.667 CA 1.229 12 residues pruned to eliminate duplicates Z: 9 13.406 2.161 0.357 0.856 0.875 0.750 CA 1.362 9 residues pruned to eliminate duplicates Z: 12 16.442 1.954 0.404 0.858 1.000 0.909 CB 1.331 12 residues pruned to eliminate duplicates Z: 11 20.240 2.122 0.635 0.778 0.900 0.700 CA 1.605 11 residues pruned to eliminate duplicates Z: 16 23.163 2.039 0.619 0.813 1.000 0.867 CA 1.380 15 residues pruned to eliminate duplicates Z: 17 36.943 2.268 0.931 0.882 1.000 0.875 CA 1.526 17 residues pruned to eliminate duplicates Z: 10 16.015 2.111 0.479 0.821 0.889 0.667 CB 1.456 10 residues pruned to eliminate duplicates Z: 8 2.368 1.541 0.124 0.216 0.714 0.286 CB 1.010 8 residues pruned to eliminate duplicates Z: 9 14.031 1.738 0.659 0.911 1.000 0.750 CA 1.220 Z: 13 26.038 2.147 0.820 0.843 1.000 0.500 CA 1.432 13 residues pruned to eliminate duplicates Z: 16 25.915 2.025 0.745 0.813 1.000 0.933 CA 1.442 16 residues pruned to eliminate duplicates Z: 11 19.363 2.043 0.539 0.884 0.900 0.900 CA 1.564 11 residues pruned to eliminate duplicates Z: 9 8.708 1.738 0.410 0.736 1.000 0.625 CB 1.016 8 residues pruned to eliminate duplicates Z: 8 19.922 2.164 0.530 0.874 1.000 0.857 CA 1.655 8 residues pruned to eliminate duplicates Z: 9 13.094 1.658 0.665 0.889 1.000 0.750 CA 1.208 8 residues pruned to eliminate duplicates Z: 6 5.037 1.825 0.222 0.448 0.800 0.800 CA 1.333 6 residues pruned to eliminate duplicates Z: 10 14.144 2.008 0.610 0.850 0.889 0.778 CB 1.216 10 residues pruned to eliminate duplicates Z: 10 19.047 2.168 0.266 0.896 1.000 0.667 CA 1.657 10 residues pruned to eliminate duplicates Z: 19 18.434 2.027 0.487 0.505 0.944 0.444 CB 1.519 18 residues pruned to eliminate duplicates Z: 15 7.541 1.882 0.201 0.310 0.786 0.571 CB 1.402 15 residues pruned to eliminate duplicates Z: 11 11.898 2.056 0.256 0.822 0.800 0.700 CB 1.378 11 residues pruned to eliminate duplicates Z: 6 5.207 1.919 0.690 0.621 1.000 0.600 CB 0.641 Z: 13 6.479 1.650 0.454 0.297 0.833 0.500 CB 1.174 13 residues pruned to eliminate duplicates Z: 14 22.483 2.178 0.261 0.906 1.000 0.846 CA 1.614 14 residues pruned to eliminate duplicates Z: 13 15.518 1.918 0.545 0.807 0.833 0.833 CB 1.387 13 residues pruned to eliminate duplicates Z: 13 21.482 2.145 0.614 0.887 1.000 0.667 CA 1.291 13 residues pruned to eliminate duplicates Z: 17 36.229 2.265 0.921 0.920 1.000 0.812 CA 1.465 17 residues pruned to eliminate duplicates Z: 8 15.787 1.798 0.809 0.880 1.000 0.857 N 1.330 10 residues pruned to eliminate duplicates Z: 12 24.297 2.224 0.776 0.896 0.909 0.636 CA 1.461 12 residues pruned to eliminate duplicates Z: 17 25.371 2.150 0.771 0.911 0.938 0.875 CA 1.260 17 residues pruned to eliminate duplicates Z: 12 22.136 2.135 0.489 0.811 1.000 0.545 CB 1.601 12 residues pruned to eliminate duplicates Z: 16 9.795 1.643 0.594 0.409 0.933 0.667 CB 1.139 Z: 10 8.258 1.885 0.453 0.434 0.667 0.444 CB 1.614 10 residues pruned to eliminate duplicates Z: 29 23.033 2.057 0.506 0.504 0.893 0.571 CA 1.568 29 residues pruned to eliminate duplicates Z: 9 10.091 1.939 0.501 0.552 1.000 0.750 CB 1.165 Z: 11 11.469 2.002 0.307 0.788 0.900 0.700 CB 1.196 11 residues pruned to eliminate duplicates Z: 17 34.757 2.224 1.014 0.917 0.938 0.688 CB 1.461 17 residues pruned to eliminate duplicates Z: 11 19.243 2.059 0.371 0.883 1.000 0.900 CB 1.559 11 residues pruned to eliminate duplicates Z: 6 5.034 1.931 -0.111 0.649 1.000 0.600 CB 1.141 6 residues pruned to eliminate duplicates Z: 15 23.185 2.089 0.614 0.821 0.929 0.786 CB 1.498 15 residues pruned to eliminate duplicates Z: 7 5.731 1.806 0.013 0.616 1.000 0.500 CB 1.147 Z: 7 6.299 1.707 0.449 0.535 0.833 0.500 CA 1.205 Z: 11 19.363 2.154 0.658 0.869 0.800 0.700 CA 1.566 11 residues pruned to eliminate duplicates Z: 19 34.338 2.191 0.965 0.794 0.944 0.778 CB 1.538 19 residues pruned to eliminate duplicates Z: 13 19.929 2.162 0.547 0.851 1.000 0.667 CA 1.274 13 residues pruned to eliminate duplicates Z: 15 24.112 2.052 0.616 0.824 0.929 0.786 CA 1.581 15 residues pruned to eliminate duplicates Z: 35 13.768 1.765 0.469 0.434 0.853 0.500 CB 1.144 24 residues pruned to eliminate duplicates Z: 16 9.990 1.768 0.371 0.310 0.933 0.667 N 1.408 12 residues pruned to eliminate duplicates Z: 12 18.815 1.942 0.551 0.859 1.000 0.909 CB 1.385 12 residues pruned to eliminate duplicates Z: 7 4.272 1.787 0.160 0.446 0.833 0.500 CB 1.067 Z: 13 11.151 1.711 0.775 0.560 0.917 0.667 CB 1.091 9 residues pruned to eliminate duplicates Z: 7 6.501 1.651 0.342 0.568 0.833 0.667 CB 1.347 Z: 8 14.052 1.747 0.737 0.913 1.000 1.000 CA 1.239 8 residues pruned to eliminate duplicates Z: 17 7.756 1.767 0.266 0.468 0.938 0.688 CB 0.955 18 residues pruned to eliminate duplicates Z: 12 7.500 1.768 0.236 0.611 0.818 0.818 CB 1.138 12 residues pruned to eliminate duplicates Z: 15 17.585 1.917 0.530 0.905 0.929 0.500 CB 1.229 15 residues pruned to eliminate duplicates Z: 8 2.673 1.703 -0.062 0.298 0.714 0.571 CB 1.109 Z: 6 5.255 1.652 0.218 0.594 0.800 0.600 CB 1.334 Z: 12 16.497 2.117 0.435 0.839 0.909 0.727 CA 1.345 12 residues pruned to eliminate duplicates Z: 17 26.202 2.144 0.638 0.820 1.000 0.875 CA 1.414 17 residues pruned to eliminate duplicates Z: 8 5.367 1.926 0.429 0.369 0.714 0.429 CB 1.188 Z: 20 17.128 2.037 0.375 0.638 0.842 0.684 CB 1.463 25 residues pruned to eliminate duplicates Z: 18 27.138 2.144 0.565 0.821 1.000 0.824 CB 1.485 18 residues pruned to eliminate duplicates Z: 10 8.194 1.712 0.480 0.555 0.778 0.333 CB 1.314 12 residues pruned to eliminate duplicates Z: 13 18.247 1.902 0.516 0.839 0.917 0.833 CB 1.489 12 residues pruned to eliminate duplicates Z: 10 5.608 1.819 -0.117 0.535 1.000 0.667 CB 1.124 Z: 6 8.964 1.948 0.107 0.884 1.000 1.000 CB 1.343 6 residues pruned to eliminate duplicates Z: 6 4.330 1.591 0.573 0.468 0.800 0.600 O 0.999 6 residues pruned to eliminate duplicates Z: 17 33.313 2.188 1.063 0.895 0.938 0.812 CB 1.411 17 residues pruned to eliminate duplicates Z: 10 15.772 1.918 0.725 0.792 0.889 0.556 CB 1.383 10 residues pruned to eliminate duplicates Z: 49 39.546 2.127 0.596 0.630 0.979 0.646 CB 1.520 49 residues pruned to eliminate duplicates Z: 12 16.759 1.997 0.439 0.826 0.909 0.909 CA 1.459 12 residues pruned to eliminate duplicates Z: 25 27.076 2.093 0.626 0.565 0.958 0.542 CB 1.592 25 residues pruned to eliminate duplicates Z: 11 24.354 2.199 0.811 0.881 1.000 0.500 CA 1.400 11 residues pruned to eliminate duplicates Z: 6 2.399 1.602 0.349 0.291 1.000 0.800 CB 0.627 Z: 17 20.254 2.111 0.581 0.904 1.000 0.938 CA 1.081 17 residues pruned to eliminate duplicates Z: 6 6.721 1.772 0.481 0.500 0.800 0.600 N 1.431 7 residues pruned to eliminate duplicates Z: 14 21.650 2.150 0.313 0.924 1.000 1.000 CA 1.494 14 residues pruned to eliminate duplicates Z: 7 3.889 1.593 0.116 0.357 0.833 0.667 N 1.250 7 residues pruned to eliminate duplicates Z: 9 13.113 1.717 0.939 0.838 1.000 1.000 CB 1.040 Z: 6 5.948 2.079 -0.151 0.570 1.000 0.600 CB 1.409 6 residues pruned to eliminate duplicates Z: 10 14.309 1.921 0.628 0.889 1.000 1.000 CA 1.097 10 residues pruned to eliminate duplicates Z: 25 25.862 2.016 0.807 0.596 0.917 0.542 CB 1.442 25 residues pruned to eliminate duplicates Z: 12 13.875 2.004 0.344 0.802 0.909 0.727 CB 1.312 12 residues pruned to eliminate duplicates Z: 11 17.812 2.128 0.968 0.780 0.700 0.200 CB 1.501 11 residues pruned to eliminate duplicates Z: 11 10.562 1.985 0.423 0.821 0.900 0.600 CB 0.994 11 residues pruned to eliminate duplicates Z: 6 4.310 1.667 0.308 0.745 0.800 0.600 CA 0.888 Z: 6 4.821 1.561 0.128 0.645 1.000 0.800 CB 1.069 Z: 18 20.869 2.084 0.378 0.614 1.000 0.647 CB 1.583 18 residues pruned to eliminate duplicates Z: 7 16.947 2.049 0.796 0.804 0.833 0.667 CA 1.731 8 residues pruned to eliminate duplicates Z: 6 5.698 1.744 0.033 0.512 1.000 0.600 N 1.398 6 residues pruned to eliminate duplicates Z: 26 12.664 1.891 0.422 0.448 0.880 0.520 CB 1.130 30 residues pruned to eliminate duplicates Z: 15 15.160 2.077 0.553 0.576 0.786 0.500 CB 1.486 15 residues pruned to eliminate duplicates Z: 8 2.117 1.458 0.559 0.284 0.429 0.429 CB 1.048 Z: 11 4.613 1.738 0.189 0.329 0.800 0.600 CB 1.065 8 0.965 1.456 -0.103 0.325 0.714 0.429 CB 0.474 ? Z: 11 10.232 1.733 0.700 0.502 0.800 0.600 CB 1.369 11 residues pruned to eliminate duplicates Z: 6 3.761 1.638 0.346 0.491 0.800 0.600 CB 0.962 6 residues pruned to eliminate duplicates Z: 13 15.197 1.887 0.306 0.842 0.917 0.917 CB 1.447 13 residues pruned to eliminate duplicates Z: 7 2.657 1.812 0.418 0.378 0.500 0.500 CB 0.962 7 residues pruned to eliminate duplicates Z: 12 9.474 1.767 0.636 0.373 0.909 0.455 CB 1.244 12 residues pruned to eliminate duplicates Z: 14 24.406 2.123 0.537 0.922 1.000 1.000 CA 1.458 14 residues pruned to eliminate duplicates Z: 9 10.769 1.821 0.561 0.556 0.875 0.625 CB 1.450 9 residues pruned to eliminate duplicates Z: 6 3.338 1.377 0.549 0.280 0.800 0.600 N 1.122 5 residues pruned to eliminate duplicates Z: 16 15.432 1.904 0.327 0.845 0.800 0.533 CB 1.465 16 residues pruned to eliminate duplicates Z: 16 10.281 1.751 0.350 0.275 0.933 0.600 O 1.553 16 residues pruned to eliminate duplicates 6 1.354 1.311 0.060 0.388 0.600 0.600 O 0.818 ? Z: 6 3.249 1.260 0.366 0.647 0.800 0.800 N 0.920 7 residues pruned to eliminate duplicates Z: 6 3.338 1.604 0.129 0.299 0.800 0.600 CB 1.289 Z: 16 20.603 2.015 0.589 0.684 0.933 0.667 CA 1.503 13 residues pruned to eliminate duplicates 6 1.940 1.454 0.078 0.443 0.600 0.600 O 0.978 ? Z: 21 9.574 1.713 0.494 0.249 0.850 0.300 CB 1.314 Z: 6 5.725 1.665 0.274 0.782 1.000 1.000 CB 0.942 Z: 14 16.084 1.916 0.574 0.564 1.000 0.462 CA 1.390 14 residues pruned to eliminate duplicates Z: 12 4.473 1.719 0.186 0.333 0.818 0.455 CB 0.971 11 residues pruned to eliminate duplicates Z: 6 3.164 1.563 0.018 0.726 0.800 0.600 CA 0.906 6 residues pruned to eliminate duplicates Z: 19 15.292 1.645 0.713 0.535 0.944 0.611 CB 1.309 19 residues pruned to eliminate duplicates Z: 7 5.362 1.646 0.469 0.631 0.667 0.667 CB 1.201 6 residues pruned to eliminate duplicates Z: 13 23.901 2.033 0.646 0.886 1.000 0.667 CA 1.488 13 residues pruned to eliminate duplicates Z: 6 6.848 1.666 0.626 0.563 1.000 0.400 CA 1.064 5 residues pruned to eliminate duplicates Z: 8 9.436 1.859 0.164 0.845 1.000 1.000 CB 1.226 8 residues pruned to eliminate duplicates Z: 14 16.430 1.823 0.352 0.860 0.923 0.769 CA 1.473 14 residues pruned to eliminate duplicates Z: 13 8.801 1.726 0.211 0.545 0.917 0.583 CB 1.269 9 residues pruned to eliminate duplicates Z: 10 10.135 1.631 0.466 0.911 1.000 1.000 CA 1.001 10 residues pruned to eliminate duplicates Z: 13 7.311 1.730 0.351 0.549 0.833 0.750 CB 1.032 13 residues pruned to eliminate duplicates Z: 18 10.592 1.781 0.222 0.546 0.941 0.765 CB 1.199 18 residues pruned to eliminate duplicates Z: 10 21.466 2.193 0.772 0.759 1.000 0.667 CA 1.463 10 residues pruned to eliminate duplicates Z: 7 2.612 1.441 0.713 0.236 0.500 0.333 O 1.173 Z: 6 6.446 1.439 0.810 0.801 1.000 0.800 CB 0.851 Z: 6 5.572 1.632 0.196 0.810 1.000 0.800 N 0.975 6 residues pruned to eliminate duplicates Z: 6 9.549 1.724 0.742 0.862 1.000 1.000 N 1.044 Z: 13 17.150 1.876 0.675 0.896 1.000 0.750 CB 1.128 13 residues pruned to eliminate duplicates Z: 16 21.057 1.931 0.754 0.896 0.933 0.733 CB 1.233 16 residues pruned to eliminate duplicates Z: 16 18.775 1.864 0.902 0.931 0.933 0.333 CB 1.023 16 residues pruned to eliminate duplicates Z: 8 2.385 1.383 0.137 0.489 0.714 0.429 CB 0.812 Z: 15 21.791 2.060 0.577 0.646 0.857 0.500 N 1.826 15 residues pruned to eliminate duplicates Z: 6 4.252 1.540 0.251 0.543 0.800 0.600 N 1.183 Z: 9 11.341 1.858 0.412 0.691 1.000 0.875 CB 1.282 9 residues pruned to eliminate duplicates Z: 6 4.532 1.464 0.794 0.501 1.000 0.400 N 0.771 Z: 8 5.690 1.367 0.568 0.488 1.000 0.429 N 1.015 Z: 30 15.116 1.822 0.481 0.437 0.897 0.586 CB 1.238 30 residues pruned to eliminate duplicates Z: 14 16.718 1.940 0.265 0.921 1.000 0.923 CA 1.330 14 residues pruned to eliminate duplicates Z: 6 2.820 1.450 0.818 0.298 0.800 0.800 CA 0.749 Z: 6 3.302 1.729 -0.022 0.419 1.000 0.400 CA 0.950 6 residues pruned to eliminate duplicates Z: 12 3.505 1.840 -0.115 0.358 0.818 0.455 CB 0.925 Z: 19 10.213 1.807 0.217 0.546 0.833 0.667 CA 1.256 19 residues pruned to eliminate duplicates Z: 6 4.262 1.483 0.272 0.681 1.000 0.600 N 0.856 Z: 28 34.157 2.168 0.724 0.750 0.963 0.704 CB 1.461 28 residues pruned to eliminate duplicates Z: 9 7.564 1.903 0.301 0.567 1.000 0.625 CB 1.012 9 residues pruned to eliminate duplicates Z: 6 2.118 1.534 0.279 0.397 0.600 0.400 CB 0.897 Z: 12 19.098 2.008 0.807 0.897 1.000 0.727 CB 1.136 12 residues pruned to eliminate duplicates Z: 23 19.429 2.071 0.303 0.497 0.909 0.636 CB 1.692 23 residues pruned to eliminate duplicates Z: 8 10.354 1.781 0.386 0.741 1.000 0.857 CB 1.278 8 residues pruned to eliminate duplicates Z: 7 4.198 1.649 0.117 0.489 0.833 0.667 CB 1.129 Z: 13 12.833 1.855 0.806 0.456 0.750 0.500 N 1.542 13 residues pruned to eliminate duplicates Z: 7 2.235 1.115 0.398 0.463 0.833 0.667 N 0.730 Z: 11 9.473 1.854 0.492 0.443 0.800 0.400 CB 1.437 15 residues pruned to eliminate duplicates Z: 11 23.182 2.236 0.703 0.838 0.900 0.500 CA 1.599 17 residues pruned to eliminate duplicates Z: 16 18.147 1.943 0.404 0.740 0.933 0.600 CB 1.485 16 residues pruned to eliminate duplicates Z: 11 6.501 1.786 0.431 0.289 0.700 0.300 N 1.456 11 residues pruned to eliminate duplicates 7 1.865 1.490 -0.060 0.249 1.000 0.667 CB 0.726 ? Z: 9 11.025 1.760 0.502 0.876 0.875 0.750 CB 1.225 8 residues pruned to eliminate duplicates Z: 7 2.815 1.414 0.270 0.372 1.000 0.500 CB 0.734 Z: 12 3.170 1.481 0.808 0.293 0.455 0.273 CB 0.990 12 residues pruned to eliminate duplicates Z: 15 6.764 1.645 0.600 0.352 0.786 0.571 CB 1.025 15 residues pruned to eliminate duplicates Z: 13 5.736 1.716 0.452 0.356 0.750 0.417 CB 1.035 13 residues pruned to eliminate duplicates Z: 9 7.596 1.723 0.352 0.843 0.750 0.750 CB 1.145 9 residues pruned to eliminate duplicates Z: 6 4.763 1.531 0.340 0.421 1.000 0.600 CB 1.128 Z: 9 3.122 1.401 0.035 0.326 1.000 0.375 CB 0.922 Z: 9 3.124 1.507 0.233 0.374 0.750 0.250 O 0.907 Using tripeptides from previous cycle as seeds Z: 7 2.617 1.403 0.465 0.247 0.667 0.333 O 1.044 Z: 7 2.916 1.375 0.309 0.212 1.000 0.333 N 0.929 7 residues pruned to eliminate duplicates Z: 12 9.252 1.818 0.390 0.450 0.909 0.727 CA 1.278 12 residues pruned to eliminate duplicates Z: 11 13.465 1.775 0.881 0.507 0.900 0.700 CB 1.407 12 residues pruned to eliminate duplicates Z: 6 2.702 1.377 0.923 0.289 0.800 0.600 CB 0.723 6 residues pruned to eliminate duplicates Z: 12 10.138 1.796 0.709 0.445 0.818 0.545 N 1.288 12 residues pruned to eliminate duplicates Z: 13 9.922 1.768 0.634 0.441 0.750 0.500 N 1.406 13 residues pruned to eliminate duplicates Z: 19 17.505 1.861 0.583 0.567 0.889 0.667 CB 1.477 19 residues pruned to eliminate duplicates Z: 19 16.357 1.870 0.547 0.528 0.889 0.667 CB 1.457 18 residues pruned to eliminate duplicates Z: 8 11.276 1.734 0.535 0.862 1.000 0.714 N 1.175 9 residues pruned to eliminate duplicates Z: 9 14.304 1.738 0.847 0.883 0.875 0.750 CB 1.302 9 residues pruned to eliminate duplicates Z: 9 9.004 1.778 0.619 0.658 0.875 0.500 CB 1.091 9 residues pruned to eliminate duplicates Z: 10 14.717 1.753 0.932 0.804 1.000 0.556 CB 1.111 10 residues pruned to eliminate duplicates Z: 9 11.333 1.585 0.823 0.793 0.875 0.500 N 1.226 8 residues pruned to eliminate duplicates Z: 8 11.156 1.668 0.852 0.743 0.857 0.571 N 1.281 8 residues pruned to eliminate duplicates Z: 10 13.003 1.768 0.885 0.789 1.000 0.444 CB 1.009 10 residues pruned to eliminate duplicates Z: 22 12.387 1.754 0.266 0.661 0.762 0.286 CB 1.377 22 residues pruned to eliminate duplicates Z: 18 14.744 1.887 0.404 0.776 0.765 0.471 CB 1.382 18 residues pruned to eliminate duplicates Z: 16 20.969 1.965 0.409 0.911 1.000 0.667 CB 1.385 16 residues pruned to eliminate duplicates Z: 16 16.331 1.917 0.308 0.922 0.933 0.667 CB 1.268 16 residues pruned to eliminate duplicates Z: 16 17.292 1.882 0.549 0.844 0.800 0.600 CB 1.424 16 residues pruned to eliminate duplicates Z: 13 13.882 2.003 0.683 0.723 0.833 0.500 CB 1.166 13 residues pruned to eliminate duplicates Z: 17 14.660 1.860 0.434 0.837 0.812 0.625 CB 1.265 17 residues pruned to eliminate duplicates Z: 24 22.589 1.905 0.680 0.679 0.913 0.565 CB 1.368 16 residues pruned to eliminate duplicates Z: 17 21.699 1.875 0.533 0.844 1.000 0.500 CB 1.405 17 residues pruned to eliminate duplicates Z: 13 12.730 2.024 0.563 0.740 0.833 0.667 CB 1.124 13 residues pruned to eliminate duplicates Z: 10 16.465 2.178 0.940 0.891 0.889 0.778 CB 1.051 10 residues pruned to eliminate duplicates Z: 18 15.956 1.860 0.697 0.758 0.706 0.471 CB 1.380 18 residues pruned to eliminate duplicates Z: 24 20.621 1.907 0.632 0.646 0.826 0.435 CB 1.460 24 residues pruned to eliminate duplicates Z: 23 17.739 1.901 0.667 0.660 0.727 0.500 CB 1.415 23 residues pruned to eliminate duplicates Z: 19 11.432 1.901 0.370 0.347 1.000 0.556 CB 1.222 23 residues pruned to eliminate duplicates Z: 6 2.940 1.245 0.411 0.354 1.000 0.800 O 0.877 6 residues pruned to eliminate duplicates Z: 13 6.241 1.645 0.114 0.452 0.917 0.750 CA 1.127 12 residues pruned to eliminate duplicates Z: 6 2.782 1.498 -0.126 0.387 1.000 0.800 CB 1.071 6 residues pruned to eliminate duplicates Z: 46 38.464 2.145 0.594 0.596 0.956 0.622 CB 1.602 46 residues pruned to eliminate duplicates Z: 27 33.331 2.240 0.740 0.680 1.000 0.692 CB 1.421 27 residues pruned to eliminate duplicates Z: 28 30.055 2.198 0.650 0.638 0.963 0.667 CB 1.456 28 residues pruned to eliminate duplicates Z: 28 35.004 2.242 0.771 0.686 0.963 0.667 CB 1.486 28 residues pruned to eliminate duplicates Z: 29 34.240 2.175 0.784 0.696 0.929 0.714 CB 1.502 29 residues pruned to eliminate duplicates Z: 50 48.574 2.191 0.780 0.678 0.959 0.592 CB 1.574 49 residues pruned to eliminate duplicates Z: 17 33.202 2.278 0.908 0.880 0.875 0.812 CA 1.581 17 residues pruned to eliminate duplicates Z: 27 36.613 2.230 0.833 0.674 0.923 0.615 CB 1.620 27 residues pruned to eliminate duplicates Z: 26 33.825 2.264 0.689 0.668 0.960 0.680 CB 1.578 26 residues pruned to eliminate duplicates Z: 25 33.173 2.255 0.706 0.700 0.917 0.750 CB 1.600 25 residues pruned to eliminate duplicates Z: 27 34.013 2.233 0.757 0.651 0.962 0.654 CB 1.536 27 residues pruned to eliminate duplicates Z: 48 38.844 2.171 0.631 0.603 0.894 0.702 CB 1.624 48 residues pruned to eliminate duplicates Z: 28 32.768 2.180 0.855 0.632 0.926 0.704 CB 1.488 28 residues pruned to eliminate duplicates Z: 27 33.860 2.230 0.773 0.702 0.923 0.769 CB 1.513 27 residues pruned to eliminate duplicates Z: 25 36.555 2.287 0.671 0.697 1.000 0.750 CB 1.631 25 residues pruned to eliminate duplicates Z: 26 41.758 2.299 0.877 0.740 1.000 0.760 CB 1.561 26 residues pruned to eliminate duplicates Z: 29 35.275 2.205 0.857 0.671 0.964 0.643 CB 1.442 29 residues pruned to eliminate duplicates Z: 21 33.115 2.292 0.933 0.698 0.850 0.550 CA 1.641 21 residues pruned to eliminate duplicates Z: 33 32.693 2.078 0.721 0.616 0.969 0.500 CB 1.494 33 residues pruned to eliminate duplicates Z: 31 34.121 2.170 0.685 0.637 1.000 0.767 CB 1.498 31 residues pruned to eliminate duplicates Z: 47 46.334 2.230 0.656 0.672 0.935 0.609 CB 1.688 47 residues pruned to eliminate duplicates Z: 50 46.783 2.199 0.784 0.648 0.939 0.633 CB 1.581 52 residues pruned to eliminate duplicates Z: 6 2.898 1.459 0.382 0.276 0.800 0.600 CA 1.035 6 residues pruned to eliminate duplicates Z: 52 45.678 2.168 0.644 0.632 0.961 0.588 CA 1.651 52 residues pruned to eliminate duplicates Z: 6 8.915 1.954 0.390 0.484 1.000 0.800 CB 1.492 6 residues pruned to eliminate duplicates Z: 35 20.245 1.956 0.419 0.501 0.824 0.471 CB 1.519 35 residues pruned to eliminate duplicates Z: 28 23.118 2.013 0.522 0.498 0.926 0.630 CA 1.572 28 residues pruned to eliminate duplicates Z: 26 22.827 2.090 0.540 0.603 0.840 0.760 CA 1.531 26 residues pruned to eliminate duplicates Z: 27 26.774 2.091 0.618 0.541 0.885 0.654 CB 1.687 27 residues pruned to eliminate duplicates Z: 27 24.870 2.100 0.557 0.535 0.846 0.615 CA 1.704 27 residues pruned to eliminate duplicates Z: 26 23.295 2.153 0.385 0.573 0.880 0.720 CA 1.656 26 residues pruned to eliminate duplicates Z: 30 19.325 2.018 0.351 0.471 0.862 0.586 CA 1.572 30 residues pruned to eliminate duplicates Z: 22 27.647 2.168 0.570 0.644 0.905 0.762 CA 1.712 22 residues pruned to eliminate duplicates Z: 26 24.902 2.110 0.455 0.537 0.920 0.640 CA 1.700 26 residues pruned to eliminate duplicates Z: 41 28.672 2.063 0.495 0.577 0.875 0.625 CA 1.561 43 residues pruned to eliminate duplicates Z: 11 20.786 2.211 0.638 0.848 0.800 0.600 CA 1.683 11 residues pruned to eliminate duplicates Z: 29 21.994 2.080 0.389 0.506 0.929 0.536 CA 1.540 29 residues pruned to eliminate duplicates Z: 22 29.696 2.194 0.618 0.667 0.905 0.762 CA 1.729 22 residues pruned to eliminate duplicates Z: 6 2.366 1.837 -0.115 0.385 0.800 0.600 CB 0.919 6 residues pruned to eliminate duplicates Z: 26 22.188 2.097 0.470 0.559 0.920 0.680 CA 1.478 26 residues pruned to eliminate duplicates Z: 39 24.032 1.991 0.418 0.523 0.868 0.579 CA 1.553 39 residues pruned to eliminate duplicates Z: 41 27.937 2.032 0.534 0.523 0.875 0.525 CB 1.583 41 residues pruned to eliminate duplicates Z: 40 32.705 2.101 0.539 0.610 0.897 0.667 CB 1.626 40 residues pruned to eliminate duplicates Z: 41 26.903 2.009 0.465 0.539 0.875 0.575 CB 1.590 41 residues pruned to eliminate duplicates Z: 15 10.835 1.815 0.564 0.613 0.786 0.500 CB 1.167 15 residues pruned to eliminate duplicates Z: 37 32.092 2.129 0.585 0.601 0.861 0.639 CB 1.672 37 residues pruned to eliminate duplicates Z: 15 11.473 1.916 0.609 0.493 0.786 0.429 CB 1.275 15 residues pruned to eliminate duplicates Z: 14 16.287 1.989 0.412 0.647 0.923 0.615 CB 1.520 14 residues pruned to eliminate duplicates Z: 12 14.247 2.048 0.505 0.700 0.818 0.545 CB 1.419 12 residues pruned to eliminate duplicates Z: 22 10.973 1.853 0.407 0.470 0.762 0.476 CB 1.243 22 residues pruned to eliminate duplicates Z: 37 33.874 2.123 0.709 0.616 0.889 0.611 CB 1.569 37 residues pruned to eliminate duplicates Z: 15 15.661 1.834 0.778 0.670 0.929 0.714 CB 1.182 15 residues pruned to eliminate duplicates Z: 12 17.268 2.059 0.740 0.724 0.818 0.455 CB 1.451 12 residues pruned to eliminate duplicates Z: 17 9.666 1.844 0.447 0.316 0.812 0.375 CB 1.366 17 residues pruned to eliminate duplicates Z: 20 19.127 2.043 0.594 0.540 0.947 0.579 CA 1.368 20 residues pruned to eliminate duplicates Z: 14 16.011 1.978 0.758 0.512 0.846 0.462 CA 1.491 14 residues pruned to eliminate duplicates Z: 25 24.828 2.064 0.604 0.568 0.958 0.583 CB 1.496 25 residues pruned to eliminate duplicates Z: 11 12.810 1.955 0.704 0.500 0.800 0.600 N 1.520 11 residues pruned to eliminate duplicates Z: 24 24.034 2.103 0.587 0.589 0.957 0.696 CB 1.441 24 residues pruned to eliminate duplicates Z: 12 19.048 2.065 0.764 0.605 0.909 0.545 CA 1.569 12 residues pruned to eliminate duplicates Z: 13 16.269 2.051 0.555 0.533 0.917 0.500 CA 1.555 13 residues pruned to eliminate duplicates Z: 15 16.050 2.134 0.381 0.565 0.929 0.714 CB 1.472 15 residues pruned to eliminate duplicates Z: 28 22.110 2.001 0.574 0.522 0.926 0.704 CB 1.428 28 residues pruned to eliminate duplicates Z: 25 26.313 2.093 0.688 0.546 0.917 0.667 CB 1.585 25 residues pruned to eliminate duplicates Z: 6 2.950 1.705 -0.108 0.425 1.000 0.400 CB 0.938 6 residues pruned to eliminate duplicates Z: 27 21.401 1.996 0.548 0.494 0.885 0.654 CB 1.545 27 residues pruned to eliminate duplicates Z: 26 19.018 2.029 0.598 0.435 0.800 0.480 CB 1.568 26 residues pruned to eliminate duplicates Z: 27 22.788 2.026 0.515 0.526 0.885 0.577 CB 1.604 27 residues pruned to eliminate duplicates Z: 26 22.699 2.053 0.410 0.549 0.960 0.600 CB 1.557 26 residues pruned to eliminate duplicates Z: 61 33.153 2.046 0.506 0.507 0.950 0.600 CB 1.451 59 residues pruned to eliminate duplicates 6 1.477 1.444 0.718 0.238 0.600 0.200 N 0.601 ? 6 1.977 1.665 0.049 0.221 0.600 0.400 CB 1.171 ? Z: 12 16.714 2.060 0.333 0.756 1.000 0.727 CB 1.460 12 residues pruned to eliminate duplicates Z: 21 20.278 1.993 0.513 0.613 0.900 0.850 CB 1.501 21 residues pruned to eliminate duplicates Z: 39 23.851 1.973 0.427 0.536 0.921 0.632 CB 1.440 39 residues pruned to eliminate duplicates Z: 34 27.688 2.027 0.531 0.563 0.970 0.636 CB 1.507 34 residues pruned to eliminate duplicates Z: 24 19.640 2.048 0.277 0.561 0.957 0.696 CB 1.542 24 residues pruned to eliminate duplicates Z: 36 22.989 2.019 0.415 0.497 0.971 0.571 CB 1.405 36 residues pruned to eliminate duplicates Z: 35 21.659 2.042 0.393 0.513 0.941 0.500 CB 1.370 35 residues pruned to eliminate duplicates Z: 41 21.874 1.945 0.324 0.520 0.950 0.600 CB 1.385 41 residues pruned to eliminate duplicates Z: 27 15.901 1.875 0.279 0.558 0.846 0.692 CB 1.452 27 residues pruned to eliminate duplicates Z: 42 23.410 1.983 0.406 0.484 0.951 0.488 CB 1.401 42 residues pruned to eliminate duplicates Z: 24 24.244 2.114 0.554 0.634 0.957 0.609 CB 1.419 24 residues pruned to eliminate duplicates Z: 33 27.919 2.060 0.598 0.585 0.969 0.625 CB 1.427 33 residues pruned to eliminate duplicates Z: 14 12.264 2.055 0.747 0.471 0.769 0.462 CB 1.268 14 residues pruned to eliminate duplicates Z: 21 13.801 1.863 0.504 0.450 0.900 0.350 CB 1.289 21 residues pruned to eliminate duplicates Z: 17 13.494 1.906 0.631 0.383 1.000 0.375 CB 1.229 17 residues pruned to eliminate duplicates Z: 14 12.700 2.050 0.443 0.448 1.000 0.308 CB 1.256 14 residues pruned to eliminate duplicates Z: 14 11.535 2.034 0.640 0.463 0.846 0.385 CB 1.177 14 residues pruned to eliminate duplicates Z: 36 17.270 1.922 0.418 0.470 0.914 0.514 CB 1.208 36 residues pruned to eliminate duplicates Z: 30 19.510 1.941 0.415 0.515 0.931 0.517 CB 1.396 30 residues pruned to eliminate duplicates Z: 59 30.436 2.030 0.430 0.526 0.914 0.569 CB 1.468 59 residues pruned to eliminate duplicates Z: 45 23.945 1.968 0.451 0.464 0.955 0.682 CB 1.374 45 residues pruned to eliminate duplicates Z: 33 18.059 1.927 0.408 0.467 0.938 0.625 CB 1.298 33 residues pruned to eliminate duplicates Z: 15 11.691 1.888 0.452 0.518 0.857 0.500 CB 1.307 15 residues pruned to eliminate duplicates Z: 14 12.211 2.056 0.327 0.497 0.846 0.462 CB 1.471 14 residues pruned to eliminate duplicates Z: 14 12.325 2.046 0.314 0.482 0.846 0.462 CA 1.530 14 residues pruned to eliminate duplicates Z: 18 27.498 2.149 0.672 0.799 1.000 0.941 CA 1.428 14 residues pruned to eliminate duplicates Z: 16 20.244 2.101 0.480 0.780 0.933 0.800 CA 1.407 16 residues pruned to eliminate duplicates Z: 18 24.829 2.152 0.553 0.717 0.941 0.824 CA 1.573 18 residues pruned to eliminate duplicates Z: 20 25.573 2.126 0.576 0.724 0.947 0.842 CA 1.510 20 residues pruned to eliminate duplicates Z: 20 30.683 2.130 0.691 0.810 1.000 0.895 CA 1.492 20 residues pruned to eliminate duplicates Z: 14 20.464 2.176 0.410 0.875 0.923 0.846 CA 1.458 14 residues pruned to eliminate duplicates Z: 18 30.353 2.187 0.772 0.758 1.000 0.765 CA 1.510 18 residues pruned to eliminate duplicates Z: 17 25.271 2.001 0.537 0.902 1.000 0.875 CA 1.465 17 residues pruned to eliminate duplicates Z: 20 28.809 2.095 0.857 0.779 0.947 0.895 CA 1.401 22 residues pruned to eliminate duplicates Z: 17 25.468 2.001 0.628 0.892 1.000 0.938 CA 1.403 17 residues pruned to eliminate duplicates Z: 18 26.555 2.137 0.728 0.720 0.941 0.706 CA 1.519 18 residues pruned to eliminate duplicates Z: 20 28.388 2.114 0.728 0.735 0.947 0.789 CA 1.524 20 residues pruned to eliminate duplicates Z: 21 32.921 2.073 0.984 0.743 0.950 0.700 CB 1.516 20 residues pruned to eliminate duplicates Z: 17 29.294 1.963 0.945 0.889 0.938 0.375 CB 1.473 16 residues pruned to eliminate duplicates Z: 17 30.743 1.990 0.995 0.893 1.000 0.562 CB 1.390 17 residues pruned to eliminate duplicates Z: 16 27.968 2.034 1.059 0.909 0.867 0.400 CB 1.413 16 residues pruned to eliminate duplicates Z: 12 9.591 1.904 0.349 0.545 0.818 0.545 CB 1.317 9 residues pruned to eliminate duplicates Z: 10 7.824 1.653 0.319 0.767 1.000 0.667 CB 0.944 10 residues pruned to eliminate duplicates Z: 13 9.058 1.914 0.191 0.573 0.833 0.583 CB 1.282 12 residues pruned to eliminate duplicates Z: 7 11.472 2.006 0.272 0.850 1.000 0.833 CB 1.360 7 residues pruned to eliminate duplicates Z: 14 10.990 1.871 0.197 0.679 0.923 0.462 CB 1.251 13 residues pruned to eliminate duplicates Z: 6 8.619 2.131 0.006 0.812 1.000 0.800 CB 1.371 6 residues pruned to eliminate duplicates Z: 15 10.520 1.862 0.346 0.451 0.929 0.357 CB 1.271 13 residues pruned to eliminate duplicates Z: 10 8.219 1.976 0.180 0.673 1.000 0.444 CB 1.002 10 residues pruned to eliminate duplicates Z: 15 8.795 1.811 0.450 0.358 1.000 0.429 CB 1.044 15 residues pruned to eliminate duplicates Z: 7 3.970 1.763 0.205 0.369 0.833 0.500 CB 1.054 9 residues pruned to eliminate duplicates Z: 6 2.837 1.653 0.307 0.305 0.600 0.400 CA 1.216 6 residues pruned to eliminate duplicates Z: 18 23.224 2.104 0.668 0.700 0.882 0.471 CA 1.516 18 residues pruned to eliminate duplicates Z: 21 23.260 1.988 0.610 0.669 1.000 0.600 CA 1.390 19 residues pruned to eliminate duplicates Z: 12 23.734 2.273 0.576 0.907 1.000 0.636 CA 1.420 12 residues pruned to eliminate duplicates Z: 20 22.817 2.009 0.622 0.624 0.947 0.526 CA 1.509 20 residues pruned to eliminate duplicates Z: 18 20.427 2.074 0.522 0.647 0.941 0.471 CA 1.454 18 residues pruned to eliminate duplicates Z: 19 24.968 2.019 0.929 0.611 0.889 0.500 CA 1.531 19 residues pruned to eliminate duplicates Z: 18 23.699 2.078 0.864 0.666 0.882 0.647 CA 1.442 20 residues pruned to eliminate duplicates Z: 13 25.947 2.197 0.855 0.877 1.000 0.583 CA 1.335 13 residues pruned to eliminate duplicates Z: 18 23.864 2.065 0.782 0.569 0.882 0.471 CB 1.668 18 residues pruned to eliminate duplicates Z: 18 27.499 2.153 0.812 0.699 0.941 0.412 CA 1.515 18 residues pruned to eliminate duplicates Z: 18 25.657 2.118 0.784 0.710 0.882 0.471 CA 1.543 18 residues pruned to eliminate duplicates Z: 18 24.555 2.114 0.768 0.656 0.824 0.471 CA 1.674 18 residues pruned to eliminate duplicates Z: 18 25.576 2.123 0.531 0.725 1.000 0.765 CA 1.558 38 residues pruned to eliminate duplicates Z: 16 19.574 2.007 0.498 0.818 0.933 0.667 CA 1.367 16 residues pruned to eliminate duplicates Z: 19 28.605 2.091 0.679 0.769 1.000 0.722 CA 1.513 19 residues pruned to eliminate duplicates Z: 15 27.816 2.112 0.777 0.786 1.000 0.786 CB 1.541 15 residues pruned to eliminate duplicates Z: 18 27.557 2.161 0.673 0.748 0.941 0.529 CB 1.575 18 residues pruned to eliminate duplicates Z: 18 27.872 2.144 0.691 0.722 0.941 0.647 CA 1.621 19 residues pruned to eliminate duplicates Z: 15 28.493 2.100 0.820 0.843 1.000 0.714 CB 1.484 15 residues pruned to eliminate duplicates Z: 18 26.090 2.158 0.673 0.720 0.882 0.765 CB 1.628 18 residues pruned to eliminate duplicates Z: 18 29.961 2.137 0.773 0.713 1.000 0.647 CB 1.581 18 residues pruned to eliminate duplicates Z: 16 26.487 2.052 0.728 0.836 0.933 0.867 CB 1.547 16 residues pruned to eliminate duplicates Z: 16 21.320 2.014 0.681 0.628 0.933 0.667 CB 1.544 16 residues pruned to eliminate duplicates Z: 16 22.703 2.130 0.650 0.602 0.933 0.667 CB 1.621 16 residues pruned to eliminate duplicates Z: 12 19.063 2.063 0.929 0.774 0.909 0.545 CB 1.247 12 residues pruned to eliminate duplicates Z: 14 26.633 2.160 0.854 0.698 1.000 0.462 CB 1.539 14 residues pruned to eliminate duplicates Z: 17 29.378 2.091 0.894 0.759 1.000 0.500 CA 1.473 17 residues pruned to eliminate duplicates Z: 15 21.109 2.090 0.672 0.637 0.857 0.714 CA 1.656 15 residues pruned to eliminate duplicates Z: 12 20.080 2.067 0.559 0.813 0.909 0.818 CB 1.574 24 residues pruned to eliminate duplicates Z: 12 16.995 2.019 0.288 0.820 1.000 0.636 CB 1.492 12 residues pruned to eliminate duplicates Z: 13 16.832 1.967 0.407 0.793 0.917 0.750 CB 1.480 13 residues pruned to eliminate duplicates Z: 13 16.871 1.899 0.632 0.692 0.917 0.833 CB 1.439 13 residues pruned to eliminate duplicates Z: 13 13.726 1.997 0.230 0.780 0.833 0.750 CB 1.512 13 residues pruned to eliminate duplicates Z: 14 17.045 1.859 0.643 0.769 0.923 0.615 CB 1.322 14 residues pruned to eliminate duplicates Z: 14 15.284 1.850 0.724 0.680 0.846 0.615 CB 1.331 14 residues pruned to eliminate duplicates Z: 12 15.496 1.980 0.496 0.762 0.909 0.727 CB 1.375 12 residues pruned to eliminate duplicates Z: 13 15.600 1.874 0.590 0.742 0.917 0.750 CA 1.328 13 residues pruned to eliminate duplicates 297 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 7 D: 8 E: 6 F: 6 G: 9 H: 20 I: 62 J: 77 K: 21 L: 15 M: 20 N: 18 O: 12 CC for partial structure against native data = 27.57 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.481, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.544, Connect. = 0.702 for dens.mod. cycle 2 = 0.300, Contrast = 0.609, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.600, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.592, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.590, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.588, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.586, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2439 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 476 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 32.061 2.264 0.876 0.855 0.938 0.750 CB 1.486 B: 18 32.563 2.214 1.087 0.895 0.941 0.765 CB 1.302 17 residues pruned to eliminate duplicates C: 18 33.085 2.195 1.065 0.895 1.000 0.824 CB 1.269 18 residues pruned to eliminate duplicates D: 15 20.667 2.065 0.609 0.816 0.929 0.500 CB 1.360 E: 11 18.527 2.101 0.228 0.880 1.000 0.800 CA 1.645 F: 15 20.424 2.051 0.700 0.665 0.929 0.643 CA 1.448 G: 18 33.519 2.181 1.095 0.926 0.941 0.765 CB 1.326 18 residues pruned to eliminate duplicates H: 12 23.128 2.076 0.436 0.886 1.000 0.818 CA 1.688 11 residues pruned to eliminate duplicates I: 12 24.282 2.177 0.831 0.830 0.909 0.727 CA 1.520 J: 7 9.205 1.965 0.308 0.803 1.000 1.000 CB 1.122 K: 12 19.529 2.184 0.570 0.764 0.818 0.545 CA 1.661 12 residues pruned to eliminate duplicates L: 26 23.866 2.042 0.500 0.526 0.920 0.520 CB 1.651 15 residues pruned to eliminate duplicates M: 15 20.507 2.194 0.203 0.911 1.000 0.929 CA 1.471 N: 11 18.935 2.216 0.699 0.803 0.700 0.600 CA 1.744 11 residues pruned to eliminate duplicates O: 14 21.207 2.076 0.709 0.778 0.923 0.615 CA 1.405 P: 16 31.547 2.279 0.695 0.918 1.000 0.867 CB 1.487 16 residues pruned to eliminate duplicates Q: 13 7.295 1.884 0.623 0.319 0.667 0.500 CB 1.261 10 residues pruned to eliminate duplicates R: 15 21.805 2.183 0.698 0.617 0.857 0.714 CB 1.642 15 residues pruned to eliminate duplicates S: 11 19.733 2.090 0.486 0.901 1.000 0.800 CB 1.434 T: 13 24.057 2.167 0.663 0.852 1.000 0.667 CA 1.425 14 residues pruned to eliminate duplicates U: 7 6.340 1.822 0.386 0.870 1.000 0.833 CB 0.748 7 residues pruned to eliminate duplicates V: 9 12.817 2.052 0.280 0.897 1.000 0.750 CA 1.235 W: 47 48.182 2.246 0.664 0.716 0.913 0.717 CB 1.711 29 residues pruned to eliminate duplicates X: 9 26.532 2.231 0.647 0.914 1.000 0.875 CA 1.805 9 residues pruned to eliminate duplicates Y: 32 24.186 1.996 0.525 0.583 0.839 0.581 CA 1.571 29 residues pruned to eliminate duplicates Z: 14 17.702 2.155 0.274 0.880 0.923 0.923 CA 1.404 14 residues pruned to eliminate duplicates Z: 14 25.937 2.168 0.717 0.863 0.923 0.769 CB 1.536 15 residues pruned to eliminate duplicates Z: 12 8.642 1.896 0.361 0.436 0.909 0.545 CB 1.186 Z: 14 19.240 2.181 0.230 0.898 1.000 0.923 CA 1.423 14 residues pruned to eliminate duplicates Z: 17 26.674 2.050 0.658 0.867 1.000 0.938 CB 1.435 15 residues pruned to eliminate duplicates Z: 9 20.696 2.199 0.895 0.885 0.875 0.750 CB 1.449 9 residues pruned to eliminate duplicates Z: 9 18.774 2.169 0.472 0.872 1.000 0.875 CB 1.515 9 residues pruned to eliminate duplicates Z: 30 21.158 1.888 0.649 0.487 0.862 0.655 CA 1.483 28 residues pruned to eliminate duplicates Z: 11 29.550 2.206 0.738 0.909 1.000 0.700 CA 1.729 15 residues pruned to eliminate duplicates Z: 16 21.872 1.975 0.543 0.835 1.000 0.533 CB 1.387 15 residues pruned to eliminate duplicates Z: 17 23.414 2.197 0.438 0.932 1.000 0.938 CA 1.293 17 residues pruned to eliminate duplicates Z: 11 19.565 2.123 0.543 0.791 0.900 0.700 CA 1.626 11 residues pruned to eliminate duplicates Z: 15 27.782 2.184 0.705 0.881 0.929 0.714 CB 1.555 17 residues pruned to eliminate duplicates Z: 7 4.750 2.002 -0.039 0.461 0.667 0.500 CB 1.574 Z: 11 18.760 1.981 0.380 0.851 1.000 0.800 CA 1.607 11 residues pruned to eliminate duplicates Z: 44 42.775 2.164 0.753 0.651 0.884 0.581 CB 1.691 44 residues pruned to eliminate duplicates Z: 16 32.449 2.279 0.819 0.915 0.933 0.933 CB 1.530 16 residues pruned to eliminate duplicates Z: 11 20.841 2.118 0.411 0.878 1.000 0.600 CB 1.601 11 residues pruned to eliminate duplicates Z: 18 25.493 2.164 0.739 0.902 0.941 0.824 CB 1.245 18 residues pruned to eliminate duplicates Z: 55 24.970 2.009 0.308 0.521 0.889 0.537 CB 1.425 54 residues pruned to eliminate duplicates Z: 15 21.444 2.122 0.247 0.882 1.000 0.929 CA 1.568 15 residues pruned to eliminate duplicates Z: 15 25.424 2.080 0.541 0.872 1.000 0.857 CB 1.545 15 residues pruned to eliminate duplicates Z: 37 34.079 2.098 0.721 0.648 0.861 0.583 CB 1.591 32 residues pruned to eliminate duplicates Z: 9 11.438 2.044 0.281 0.872 0.875 0.750 CA 1.286 9 residues pruned to eliminate duplicates Z: 10 12.873 2.124 0.158 0.835 1.000 0.778 CB 1.306 10 residues pruned to eliminate duplicates Z: 14 16.515 2.053 0.349 0.834 1.000 0.923 CA 1.240 14 residues pruned to eliminate duplicates Z: 10 4.060 1.655 0.143 0.495 0.889 0.667 CB 0.809 4 residues pruned to eliminate duplicates Z: 12 17.639 2.107 0.507 0.858 0.909 0.727 CB 1.356 12 residues pruned to eliminate duplicates Z: 12 15.773 1.981 0.505 0.840 0.818 0.636 CB 1.455 Z: 26 36.568 2.212 0.905 0.732 0.960 0.720 CB 1.468 26 residues pruned to eliminate duplicates Z: 13 25.109 2.159 0.837 0.871 1.000 0.917 CA 1.332 13 residues pruned to eliminate duplicates Z: 10 16.896 1.979 0.513 0.903 1.000 0.889 CB 1.341 10 residues pruned to eliminate duplicates Z: 14 26.702 2.225 0.621 0.895 0.923 0.769 CB 1.595 14 residues pruned to eliminate duplicates Z: 18 30.111 2.185 0.791 0.922 0.941 0.824 CB 1.394 18 residues pruned to eliminate duplicates Z: 14 13.410 1.881 0.699 0.408 0.923 0.538 CB 1.388 14 residues pruned to eliminate duplicates Z: 9 16.128 2.176 0.433 0.903 1.000 0.875 CB 1.303 9 residues pruned to eliminate duplicates Z: 13 16.685 1.917 0.747 0.781 0.833 0.667 CB 1.348 12 residues pruned to eliminate duplicates Z: 15 24.570 2.081 0.688 0.859 0.929 0.786 CA 1.482 15 residues pruned to eliminate duplicates Z: 13 17.274 1.828 0.695 0.748 1.000 0.750 CB 1.290 14 residues pruned to eliminate duplicates Z: 15 23.041 2.165 0.348 0.927 1.000 1.000 CA 1.479 15 residues pruned to eliminate duplicates Z: 11 11.834 1.729 0.567 0.894 1.000 0.700 CA 0.990 10 residues pruned to eliminate duplicates Z: 11 19.029 2.002 0.839 0.833 1.000 0.900 CB 1.226 11 residues pruned to eliminate duplicates Z: 8 10.039 1.768 0.680 0.757 1.000 0.571 CB 1.016 7 residues pruned to eliminate duplicates Z: 11 28.006 2.222 0.680 0.883 1.000 0.900 CA 1.716 11 residues pruned to eliminate duplicates Z: 17 25.511 2.073 0.608 0.894 0.938 0.688 CA 1.465 17 residues pruned to eliminate duplicates Z: 9 9.395 1.654 0.487 0.836 0.875 0.875 CA 1.156 Z: 13 17.060 2.164 0.490 0.841 0.917 0.750 CA 1.243 13 residues pruned to eliminate duplicates Z: 14 27.368 2.248 0.562 0.908 1.000 0.923 CA 1.535 14 residues pruned to eliminate duplicates Z: 13 13.464 1.779 0.292 0.779 1.000 0.667 CB 1.321 12 residues pruned to eliminate duplicates Z: 31 14.246 1.962 0.264 0.449 0.867 0.633 CB 1.275 15 residues pruned to eliminate duplicates Z: 9 9.306 1.714 0.558 0.723 0.875 0.500 N 1.150 Z: 17 28.833 2.005 0.857 0.889 1.000 0.625 CB 1.394 15 residues pruned to eliminate duplicates Z: 11 17.659 2.086 0.162 0.894 1.000 0.900 CA 1.652 11 residues pruned to eliminate duplicates Z: 9 12.748 1.780 0.663 0.882 0.875 0.750 CB 1.259 9 residues pruned to eliminate duplicates Z: 13 30.385 2.100 1.196 0.870 1.000 0.500 CA 1.388 13 residues pruned to eliminate duplicates Z: 13 14.101 1.884 0.328 0.764 0.917 0.833 CB 1.405 13 residues pruned to eliminate duplicates Z: 11 18.391 2.026 0.934 0.810 0.900 0.600 CA 1.259 11 residues pruned to eliminate duplicates Z: 16 22.378 1.943 0.622 0.826 1.000 0.933 CA 1.382 16 residues pruned to eliminate duplicates Z: 21 10.444 1.841 0.438 0.371 0.950 0.600 CB 1.066 Z: 14 11.533 1.971 0.335 0.461 0.923 0.615 CB 1.369 14 residues pruned to eliminate duplicates Z: 9 13.089 1.850 0.853 0.774 1.000 0.500 CB 1.060 8 residues pruned to eliminate duplicates Z: 9 14.060 1.776 0.777 0.905 0.875 0.750 CB 1.281 9 residues pruned to eliminate duplicates Z: 13 21.547 2.182 0.695 0.874 1.000 0.833 CA 1.224 13 residues pruned to eliminate duplicates Z: 11 30.887 2.182 0.958 0.866 1.000 0.800 CA 1.674 11 residues pruned to eliminate duplicates Z: 11 9.968 1.957 0.271 0.557 0.900 0.800 CB 1.332 11 residues pruned to eliminate duplicates Z: 33 17.317 1.934 0.504 0.434 0.875 0.562 CB 1.288 33 residues pruned to eliminate duplicates Z: 9 16.017 2.129 0.481 0.836 0.875 0.500 CA 1.536 9 residues pruned to eliminate duplicates Z: 19 27.255 2.180 0.680 0.739 0.944 0.833 CA 1.499 14 residues pruned to eliminate duplicates Z: 9 16.551 2.066 0.851 0.903 0.875 0.750 CA 1.246 9 residues pruned to eliminate duplicates Z: 20 32.020 2.216 0.682 0.785 0.895 0.684 CA 1.715 20 residues pruned to eliminate duplicates Z: 17 22.607 1.984 0.528 0.874 1.000 0.625 CB 1.357 17 residues pruned to eliminate duplicates Z: 16 21.100 2.006 0.426 0.847 1.000 0.733 CB 1.414 16 residues pruned to eliminate duplicates Z: 27 35.683 2.235 0.681 0.725 1.000 0.808 CB 1.520 27 residues pruned to eliminate duplicates Z: 20 24.240 2.101 0.541 0.795 0.947 0.789 CA 1.400 20 residues pruned to eliminate duplicates Z: 15 24.491 2.178 0.405 0.879 1.000 0.929 CA 1.551 15 residues pruned to eliminate duplicates Z: 13 14.451 1.937 0.389 0.737 0.917 0.833 CB 1.367 13 residues pruned to eliminate duplicates Z: 17 33.497 2.227 0.988 0.914 0.938 0.625 CB 1.427 17 residues pruned to eliminate duplicates Z: 13 25.085 2.135 0.759 0.884 1.000 0.583 CA 1.393 13 residues pruned to eliminate duplicates Z: 12 16.399 1.957 0.775 0.759 0.909 0.727 CB 1.244 12 residues pruned to eliminate duplicates Z: 34 30.589 2.093 0.537 0.649 0.909 0.606 CB 1.585 34 residues pruned to eliminate duplicates Z: 10 14.258 2.129 0.118 0.840 1.000 0.889 CA 1.491 10 residues pruned to eliminate duplicates Z: 28 21.998 1.966 0.619 0.477 0.889 0.667 CB 1.532 28 residues pruned to eliminate duplicates Z: 9 20.132 2.266 0.797 0.870 0.875 0.625 CB 1.458 9 residues pruned to eliminate duplicates Z: 16 32.147 2.311 0.711 0.907 0.933 0.733 CB 1.598 16 residues pruned to eliminate duplicates Z: 15 40.074 2.365 0.981 0.892 1.000 0.857 CA 1.643 15 residues pruned to eliminate duplicates Z: 11 17.479 2.240 0.392 0.907 1.000 1.000 CA 1.260 11 residues pruned to eliminate duplicates Z: 7 6.581 1.765 0.286 0.830 1.000 0.833 CB 0.890 Z: 8 7.285 1.630 0.494 0.582 1.000 0.714 O 1.045 Z: 16 20.632 1.980 0.617 0.858 0.933 0.733 CB 1.313 16 residues pruned to eliminate duplicates Z: 14 21.997 2.211 0.299 0.883 1.000 0.923 CA 1.536 14 residues pruned to eliminate duplicates Z: 23 11.039 1.886 0.299 0.434 0.773 0.636 CB 1.331 23 residues pruned to eliminate duplicates Z: 41 25.619 1.987 0.528 0.559 0.825 0.575 CB 1.527 41 residues pruned to eliminate duplicates Z: 17 34.377 2.243 0.974 0.928 0.938 0.812 CA 1.451 17 residues pruned to eliminate duplicates Z: 7 6.525 1.781 -0.047 0.575 1.000 0.500 CB 1.461 7 residues pruned to eliminate duplicates Z: 13 15.761 1.764 0.403 0.878 1.000 1.000 CA 1.334 13 residues pruned to eliminate duplicates Z: 7 10.519 1.907 0.129 0.822 1.000 1.000 O 1.508 Z: 8 5.424 1.427 0.834 0.332 0.857 0.429 CA 1.098 Z: 29 34.412 2.135 0.846 0.699 0.964 0.643 CB 1.427 29 residues pruned to eliminate duplicates Z: 10 6.100 1.834 -0.070 0.479 0.889 0.667 C 1.370 10 residues pruned to eliminate duplicates Z: 8 4.356 1.820 0.514 0.257 0.571 0.429 CA 1.381 4 residues pruned to eliminate duplicates Z: 20 11.744 1.933 0.407 0.399 0.895 0.737 CB 1.231 21 residues pruned to eliminate duplicates Z: 18 17.849 2.019 0.421 0.613 0.941 0.765 CB 1.440 18 residues pruned to eliminate duplicates Z: 9 3.485 1.637 0.035 0.505 0.750 0.625 CB 0.964 Z: 15 26.314 2.079 0.599 0.878 1.000 0.786 CA 1.535 15 residues pruned to eliminate duplicates Z: 19 30.335 2.126 0.886 0.840 0.944 0.667 CB 1.409 19 residues pruned to eliminate duplicates Z: 16 7.523 1.755 0.264 0.398 0.733 0.533 CB 1.329 Z: 7 7.019 1.751 0.491 0.787 0.833 0.333 CB 1.023 7 residues pruned to eliminate duplicates Z: 7 7.027 1.533 1.346 0.733 1.000 0.500 CB 0.647 Z: 7 7.776 1.883 0.607 0.891 1.000 0.833 CB 0.754 7 residues pruned to eliminate duplicates Z: 11 8.293 1.916 0.227 0.479 0.900 0.300 CB 1.266 9 residues pruned to eliminate duplicates Z: 13 18.102 2.147 0.605 0.820 0.833 0.583 CA 1.379 13 residues pruned to eliminate duplicates Z: 49 26.468 2.000 0.415 0.497 0.958 0.667 CB 1.413 50 residues pruned to eliminate duplicates Z: 11 17.784 2.077 0.190 0.898 1.000 0.800 CA 1.627 11 residues pruned to eliminate duplicates Z: 8 10.298 1.814 0.138 0.763 1.000 1.000 N 1.492 7 residues pruned to eliminate duplicates Z: 8 7.873 1.802 0.075 0.592 1.000 0.857 O 1.406 8 residues pruned to eliminate duplicates Z: 15 10.158 1.845 0.491 0.417 0.929 0.714 CB 1.159 15 residues pruned to eliminate duplicates Z: 7 6.578 1.738 -0.017 0.766 1.000 1.000 CB 1.241 Z: 10 6.305 1.933 0.135 0.352 0.889 0.556 CB 1.265 Z: 11 7.440 1.788 0.282 0.451 0.800 0.500 CA 1.350 8 residues pruned to eliminate duplicates Z: 10 10.732 1.910 0.614 0.574 0.889 0.667 CB 1.215 10 residues pruned to eliminate duplicates Z: 9 13.536 2.211 0.107 0.883 0.875 0.875 CB 1.616 9 residues pruned to eliminate duplicates Z: 17 27.224 2.209 0.549 0.917 1.000 0.938 CB 1.403 17 residues pruned to eliminate duplicates Z: 12 25.114 2.139 0.757 0.839 1.000 0.818 CA 1.505 12 residues pruned to eliminate duplicates Z: 20 29.632 2.086 0.609 0.835 1.000 0.789 CA 1.517 21 residues pruned to eliminate duplicates Z: 10 11.542 2.020 0.413 0.797 0.889 0.444 CB 1.170 10 residues pruned to eliminate duplicates Z: 31 32.617 2.119 0.720 0.658 0.967 0.667 CB 1.459 31 residues pruned to eliminate duplicates Z: 10 4.461 1.689 -0.071 0.545 0.889 0.889 CB 1.020 Z: 18 21.755 2.121 0.490 0.762 0.882 0.824 CB 1.500 18 residues pruned to eliminate duplicates Z: 7 4.927 1.867 0.081 0.492 1.000 0.667 CB 1.005 7 residues pruned to eliminate duplicates Z: 29 18.492 1.932 0.477 0.555 0.929 0.679 CB 1.250 29 residues pruned to eliminate duplicates Z: 7 9.026 1.699 0.983 0.754 1.000 0.833 CB 0.872 7 residues pruned to eliminate duplicates Z: 13 15.005 2.117 0.733 0.479 0.750 0.333 CA 1.608 13 residues pruned to eliminate duplicates Z: 7 4.646 1.826 0.155 0.399 0.833 0.333 CB 1.201 7 residues pruned to eliminate duplicates Z: 7 8.326 1.782 0.490 0.683 0.833 0.667 N 1.299 Z: 6 2.720 1.627 0.344 0.446 0.600 0.600 CB 0.980 6 residues pruned to eliminate duplicates Z: 9 3.515 1.340 0.930 0.488 0.625 0.625 CB 0.779 Z: 34 19.232 1.967 0.380 0.555 0.909 0.606 CB 1.287 34 residues pruned to eliminate duplicates Z: 9 13.132 2.003 0.685 0.723 0.875 0.875 CB 1.286 9 residues pruned to eliminate duplicates Z: 10 5.884 1.888 0.160 0.332 0.889 0.556 CB 1.211 10 residues pruned to eliminate duplicates Z: 10 17.748 2.157 0.742 0.821 0.889 0.333 CB 1.341 10 residues pruned to eliminate duplicates Z: 7 7.654 1.922 0.122 0.810 0.833 0.833 CB 1.327 7 residues pruned to eliminate duplicates Z: 8 3.927 1.401 0.490 0.347 0.714 0.429 CB 1.174 Z: 11 15.806 1.987 0.330 0.799 0.900 0.800 CA 1.618 11 residues pruned to eliminate duplicates Z: 8 3.789 1.820 0.006 0.453 0.714 0.714 CB 1.149 12 residues pruned to eliminate duplicates Z: 8 8.159 1.632 0.469 0.787 0.857 0.857 CA 1.167 8 residues pruned to eliminate duplicates Z: 7 5.935 1.854 -0.031 0.878 1.000 0.833 CA 0.978 7 residues pruned to eliminate duplicates Z: 13 26.839 2.104 0.981 0.866 1.000 0.667 CA 1.361 13 residues pruned to eliminate duplicates Z: 10 8.255 1.679 0.801 0.698 0.889 0.778 CB 0.855 Z: 48 26.820 2.048 0.460 0.508 0.851 0.617 CB 1.525 48 residues pruned to eliminate duplicates Z: 11 12.576 1.928 0.095 0.800 1.000 0.900 CA 1.448 11 residues pruned to eliminate duplicates Z: 7 6.074 1.655 0.598 0.476 1.000 0.500 CB 0.961 Z: 11 22.804 2.143 0.572 0.882 0.900 0.800 CA 1.720 11 residues pruned to eliminate duplicates Z: 28 19.428 2.036 0.360 0.543 0.815 0.593 CB 1.589 28 residues pruned to eliminate duplicates Z: 13 22.184 2.239 0.483 0.863 1.000 0.417 CB 1.415 13 residues pruned to eliminate duplicates Z: 11 10.698 1.780 0.501 0.576 0.900 0.400 CB 1.308 11 residues pruned to eliminate duplicates Z: 7 2.311 1.498 0.196 0.422 0.667 0.333 CB 0.856 7 1.978 1.500 -0.045 0.248 0.667 0.500 N 1.131 ? Z: 7 4.825 1.460 0.374 0.566 1.000 0.667 CA 0.922 Z: 12 6.641 1.811 0.244 0.348 0.909 0.364 CB 1.154 14 residues pruned to eliminate duplicates Z: 6 4.150 1.495 0.469 0.558 0.800 0.400 CA 0.999 6 residues pruned to eliminate duplicates Z: 15 12.117 1.877 0.339 0.517 1.000 0.429 CB 1.267 9 residues pruned to eliminate duplicates Z: 12 19.058 2.248 0.605 0.901 0.818 0.727 CA 1.389 12 residues pruned to eliminate duplicates Z: 6 4.661 1.775 0.501 0.629 0.800 0.800 CB 0.867 Z: 9 15.232 1.768 0.798 0.918 1.000 1.000 CA 1.195 9 residues pruned to eliminate duplicates Z: 7 3.415 1.454 0.119 0.727 1.000 0.500 CB 0.699 6 residues pruned to eliminate duplicates Z: 20 13.024 1.921 0.374 0.429 0.947 0.632 CB 1.287 20 residues pruned to eliminate duplicates Z: 35 21.763 2.024 0.363 0.514 0.941 0.559 CB 1.418 35 residues pruned to eliminate duplicates Z: 12 9.379 1.652 0.459 0.507 1.000 0.636 CB 1.165 8 residues pruned to eliminate duplicates Z: 20 9.665 1.887 0.057 0.471 0.895 0.684 CB 1.279 20 residues pruned to eliminate duplicates Z: 13 19.364 1.987 0.429 0.865 1.000 0.833 CA 1.442 13 residues pruned to eliminate duplicates Z: 9 4.111 1.843 0.257 0.338 0.625 0.500 CB 1.198 9 residues pruned to eliminate duplicates Z: 17 27.863 2.198 0.537 0.919 1.000 1.000 CA 1.453 17 residues pruned to eliminate duplicates Z: 6 2.831 1.192 0.256 0.603 0.800 0.800 CB 0.958 Z: 27 27.839 2.074 0.733 0.632 0.962 0.654 CB 1.396 27 residues pruned to eliminate duplicates Z: 15 17.559 2.078 0.193 0.876 1.000 0.786 CA 1.376 15 residues pruned to eliminate duplicates Z: 33 26.154 2.046 0.546 0.492 0.938 0.625 CA 1.571 33 residues pruned to eliminate duplicates Z: 44 18.626 1.970 0.407 0.436 0.860 0.581 CB 1.272 44 residues pruned to eliminate duplicates Z: 10 13.840 2.082 0.120 0.823 0.889 0.778 CA 1.682 10 residues pruned to eliminate duplicates Z: 15 21.267 2.021 0.659 0.810 1.000 0.857 CB 1.295 15 residues pruned to eliminate duplicates Z: 31 14.655 1.920 0.252 0.432 0.900 0.667 CB 1.327 31 residues pruned to eliminate duplicates Z: 14 12.645 2.021 0.423 0.436 0.846 0.615 CB 1.540 14 residues pruned to eliminate duplicates Z: 21 5.259 1.639 0.371 0.242 0.750 0.400 CB 0.941 21 residues pruned to eliminate duplicates Z: 20 21.936 2.080 0.694 0.589 0.842 0.579 CB 1.557 20 residues pruned to eliminate duplicates Z: 11 10.360 2.058 0.071 0.689 0.900 0.500 CB 1.389 11 residues pruned to eliminate duplicates Z: 12 14.468 2.049 0.426 0.475 1.000 0.636 CB 1.531 12 residues pruned to eliminate duplicates Z: 20 14.983 1.917 0.569 0.349 0.947 0.684 CB 1.421 20 residues pruned to eliminate duplicates Z: 8 5.345 1.610 0.094 0.674 1.000 0.857 CA 0.977 8 residues pruned to eliminate duplicates 6 1.873 1.349 0.123 0.536 0.800 0.400 CB 0.667 ? Z: 9 16.372 2.059 0.379 0.913 1.000 1.000 CA 1.443 9 residues pruned to eliminate duplicates Z: 11 8.641 1.556 0.737 0.582 0.800 0.500 CB 1.168 11 residues pruned to eliminate duplicates Z: 9 4.685 1.493 0.137 0.355 1.000 0.500 CA 1.141 Z: 6 3.910 1.461 0.281 0.642 0.800 0.400 C 1.023 Z: 8 6.667 1.778 0.404 0.546 1.000 0.429 CB 0.965 8 residues pruned to eliminate duplicates Z: 11 22.566 2.070 0.727 0.868 1.000 0.900 CB 1.459 11 residues pruned to eliminate duplicates Z: 12 20.551 2.082 0.916 0.778 0.909 0.545 CB 1.338 12 residues pruned to eliminate duplicates Z: 11 5.592 1.516 0.153 0.663 0.900 0.800 CB 0.967 Z: 7 10.244 1.975 0.464 0.844 0.833 0.833 CA 1.291 9 residues pruned to eliminate duplicates Z: 24 18.484 1.958 0.575 0.562 0.870 0.652 CB 1.354 24 residues pruned to eliminate duplicates Z: 12 10.501 1.867 0.293 0.608 1.000 0.727 CB 1.184 12 residues pruned to eliminate duplicates Z: 11 21.972 2.100 0.531 0.892 1.000 0.900 CB 1.553 11 residues pruned to eliminate duplicates Z: 7 4.436 1.833 -0.128 0.576 0.833 0.667 CB 1.264 7 residues pruned to eliminate duplicates Z: 6 3.846 1.294 0.811 0.597 0.800 0.600 N 0.837 Z: 12 6.707 1.542 0.098 0.650 1.000 0.727 CB 1.038 Z: 11 17.436 2.062 0.252 0.923 1.000 0.900 CA 1.500 11 residues pruned to eliminate duplicates Z: 6 2.785 1.422 0.282 0.594 0.800 0.400 CB 0.781 Z: 6 5.298 1.422 0.616 0.666 0.800 0.800 N 1.105 5 residues pruned to eliminate duplicates Z: 12 27.653 2.224 1.081 0.868 1.000 0.636 CA 1.317 12 residues pruned to eliminate duplicates Z: 6 7.395 1.748 0.894 0.713 0.800 0.800 CA 1.029 6 residues pruned to eliminate duplicates Z: 8 7.141 1.799 0.570 0.610 1.000 0.714 CB 0.861 8 residues pruned to eliminate duplicates Z: 22 9.461 1.749 0.260 0.468 0.810 0.619 CB 1.195 21 residues pruned to eliminate duplicates Z: 6 4.914 1.708 0.307 0.482 0.800 0.800 CA 1.254 6 residues pruned to eliminate duplicates Z: 8 4.232 1.594 0.153 0.506 0.714 0.571 CB 1.211 6 residues pruned to eliminate duplicates Z: 8 11.912 1.829 0.422 0.751 1.000 0.857 CA 1.384 8 residues pruned to eliminate duplicates Z: 9 7.074 1.573 0.510 0.563 0.875 0.750 CB 1.132 8 residues pruned to eliminate duplicates Z: 10 14.644 1.705 0.991 0.839 1.000 0.333 CA 1.074 10 residues pruned to eliminate duplicates Z: 9 2.722 1.464 0.178 0.226 0.750 0.375 C 1.025 Z: 8 4.518 1.477 0.638 0.602 0.857 0.714 CB 0.747 Z: 10 11.562 1.793 0.541 0.830 0.889 0.556 CB 1.180 12 residues pruned to eliminate duplicates Z: 8 3.445 1.567 0.386 0.382 0.714 0.429 CB 0.952 Z: 14 12.544 1.993 0.394 0.479 0.923 0.538 CB 1.387 14 residues pruned to eliminate duplicates 7 1.947 1.293 0.460 0.250 1.000 0.667 CB 0.562 ? Z: 12 4.840 1.555 0.197 0.362 0.727 0.364 CB 1.250 12 residues pruned to eliminate duplicates Z: 27 26.191 2.101 0.569 0.552 0.885 0.769 CA 1.675 27 residues pruned to eliminate duplicates Z: 6 2.738 1.219 0.586 0.519 0.600 0.400 N 1.036 6 residues pruned to eliminate duplicates Z: 16 23.476 2.106 0.473 0.910 0.933 0.867 CA 1.485 16 residues pruned to eliminate duplicates Z: 6 4.468 1.616 0.417 0.534 0.800 0.600 CB 1.054 Z: 10 7.902 1.833 0.076 0.509 1.000 0.556 CB 1.324 11 residues pruned to eliminate duplicates Z: 10 5.784 1.434 0.434 0.514 1.000 0.556 CB 0.924 Z: 13 3.798 1.596 0.196 0.246 0.917 0.333 CB 0.840 9 residues pruned to eliminate duplicates Z: 11 12.534 1.881 0.405 0.750 0.800 0.800 CA 1.501 11 residues pruned to eliminate duplicates Z: 6 2.641 1.341 0.228 0.455 0.800 0.600 CB 0.939 6 residues pruned to eliminate duplicates Z: 48 25.291 1.972 0.489 0.443 0.936 0.596 CB 1.423 48 residues pruned to eliminate duplicates Z: 12 11.524 1.849 0.293 0.793 0.909 0.636 CB 1.237 12 residues pruned to eliminate duplicates Z: 8 4.011 1.612 -0.353 0.609 1.000 0.857 N 1.311 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.696 1.306 1.125 0.447 1.000 1.000 N 0.629 7 residues pruned to eliminate duplicates Z: 7 5.950 1.734 0.325 0.326 0.833 0.500 CB 1.537 7 residues pruned to eliminate duplicates Z: 10 8.290 1.601 0.329 0.479 1.000 0.667 N 1.327 10 residues pruned to eliminate duplicates Z: 9 6.819 1.688 0.343 0.315 1.000 0.750 CB 1.304 9 residues pruned to eliminate duplicates Z: 10 8.731 1.568 0.406 0.558 1.000 0.667 N 1.248 10 residues pruned to eliminate duplicates Z: 14 5.896 1.798 0.315 0.299 0.846 0.385 CB 1.022 14 residues pruned to eliminate duplicates Z: 12 5.337 1.804 0.012 0.376 0.909 0.455 CB 1.106 12 residues pruned to eliminate duplicates Z: 12 4.812 1.786 0.005 0.337 0.909 0.545 CB 1.061 12 residues pruned to eliminate duplicates Z: 18 7.085 1.743 0.363 0.301 0.824 0.353 CB 1.097 20 residues pruned to eliminate duplicates Z: 7 10.149 1.962 0.315 0.818 1.000 0.500 CB 1.219 7 residues pruned to eliminate duplicates Z: 7 12.208 2.061 0.435 0.732 1.000 0.667 CB 1.368 7 residues pruned to eliminate duplicates Z: 8 9.363 1.895 0.693 0.712 1.000 0.571 CB 0.910 8 residues pruned to eliminate duplicates Z: 10 12.995 1.705 0.754 0.872 0.889 0.667 CB 1.188 9 residues pruned to eliminate duplicates Z: 9 15.309 1.719 0.787 0.903 1.000 0.500 CA 1.256 9 residues pruned to eliminate duplicates Z: 9 13.487 1.739 0.810 0.859 0.875 0.625 CA 1.274 9 residues pruned to eliminate duplicates Z: 9 16.073 1.759 0.990 0.899 1.000 0.625 CB 1.160 9 residues pruned to eliminate duplicates Z: 10 13.112 1.709 0.961 0.805 1.000 0.444 CB 0.999 10 residues pruned to eliminate duplicates Z: 10 10.593 1.594 0.760 0.772 0.889 0.556 CB 1.112 10 residues pruned to eliminate duplicates Z: 7 10.446 1.659 0.887 0.795 0.833 0.500 CA 1.263 7 residues pruned to eliminate duplicates Z: 20 10.567 1.954 0.226 0.386 0.895 0.684 CB 1.276 20 residues pruned to eliminate duplicates Z: 6 3.131 1.330 0.353 0.301 1.000 0.800 CA 0.971 6 residues pruned to eliminate duplicates Z: 13 9.456 1.897 0.317 0.457 0.833 0.750 N 1.370 14 residues pruned to eliminate duplicates Z: 6 4.211 2.003 0.253 0.389 1.000 0.600 CB 0.844 6 residues pruned to eliminate duplicates Z: 62 44.969 2.128 0.709 0.628 0.934 0.672 CB 1.502 62 residues pruned to eliminate duplicates Z: 7 5.591 1.380 0.710 0.505 0.833 0.500 N 1.155 7 residues pruned to eliminate duplicates Z: 55 47.810 2.185 0.682 0.656 0.963 0.704 CB 1.590 55 residues pruned to eliminate duplicates Z: 52 43.657 2.192 0.683 0.651 0.882 0.647 CB 1.631 53 residues pruned to eliminate duplicates Z: 21 34.188 2.137 1.030 0.799 0.950 0.750 CB 1.428 21 residues pruned to eliminate duplicates Z: 27 36.528 2.252 0.718 0.745 1.000 0.769 CB 1.487 27 residues pruned to eliminate duplicates Z: 61 50.989 2.234 0.671 0.653 0.933 0.650 CB 1.639 61 residues pruned to eliminate duplicates Z: 29 34.936 2.177 0.893 0.678 0.929 0.643 CB 1.466 29 residues pruned to eliminate duplicates Z: 29 36.117 2.158 0.872 0.685 0.964 0.786 CB 1.478 27 residues pruned to eliminate duplicates Z: 18 36.185 2.213 1.030 0.882 1.000 0.706 CB 1.413 18 residues pruned to eliminate duplicates Z: 26 40.891 2.291 0.944 0.700 0.960 0.720 CB 1.595 28 residues pruned to eliminate duplicates Z: 18 33.167 2.228 1.073 0.910 0.941 0.882 CB 1.312 18 residues pruned to eliminate duplicates Z: 63 50.356 2.195 0.682 0.654 0.919 0.629 CB 1.632 63 residues pruned to eliminate duplicates Z: 27 35.585 2.259 0.829 0.707 0.923 0.577 CB 1.516 27 residues pruned to eliminate duplicates Z: 64 54.740 2.169 0.740 0.675 0.952 0.667 CB 1.633 62 residues pruned to eliminate duplicates Z: 18 39.052 2.243 0.936 0.916 1.000 0.706 CB 1.540 18 residues pruned to eliminate duplicates Z: 29 30.310 2.145 0.817 0.659 0.929 0.571 CB 1.365 29 residues pruned to eliminate duplicates Z: 28 34.557 2.215 0.736 0.686 0.963 0.630 CB 1.514 28 residues pruned to eliminate duplicates Z: 29 28.765 2.146 0.657 0.586 0.929 0.643 CB 1.516 29 residues pruned to eliminate duplicates Z: 28 34.474 2.180 0.758 0.705 0.889 0.667 CB 1.616 28 residues pruned to eliminate duplicates Z: 64 50.604 2.163 0.596 0.644 0.968 0.683 CB 1.668 64 residues pruned to eliminate duplicates Z: 56 40.605 2.200 0.582 0.618 0.855 0.618 CB 1.646 56 residues pruned to eliminate duplicates Z: 64 46.838 2.150 0.555 0.652 0.937 0.683 CB 1.637 64 residues pruned to eliminate duplicates Z: 54 44.835 2.173 0.652 0.604 0.943 0.660 CB 1.648 54 residues pruned to eliminate duplicates Z: 57 42.778 2.126 0.642 0.606 0.964 0.643 CB 1.535 57 residues pruned to eliminate duplicates Z: 53 47.452 2.166 0.754 0.653 0.923 0.558 CB 1.627 53 residues pruned to eliminate duplicates Z: 19 16.670 2.015 0.486 0.444 0.889 0.611 CA 1.564 19 residues pruned to eliminate duplicates Z: 24 30.071 2.193 0.579 0.613 0.913 0.652 CA 1.781 24 residues pruned to eliminate duplicates Z: 22 28.923 2.214 0.701 0.602 0.905 0.762 CA 1.682 22 residues pruned to eliminate duplicates Z: 39 26.336 2.037 0.482 0.506 0.868 0.579 CA 1.621 39 residues pruned to eliminate duplicates Z: 34 24.634 2.027 0.501 0.477 0.909 0.515 CB 1.587 34 residues pruned to eliminate duplicates Z: 26 27.598 2.131 0.619 0.554 0.920 0.720 CA 1.651 26 residues pruned to eliminate duplicates Z: 28 25.850 2.129 0.461 0.532 0.926 0.704 CA 1.674 28 residues pruned to eliminate duplicates Z: 51 47.597 2.212 0.775 0.658 0.900 0.700 CB 1.644 51 residues pruned to eliminate duplicates Z: 52 38.907 2.142 0.618 0.592 0.902 0.765 CB 1.596 52 residues pruned to eliminate duplicates Z: 39 27.690 2.024 0.453 0.595 0.868 0.658 CB 1.606 39 residues pruned to eliminate duplicates Z: 27 30.219 2.103 0.634 0.615 0.923 0.538 N 1.676 27 residues pruned to eliminate duplicates Z: 30 26.531 2.133 0.521 0.551 0.897 0.655 CA 1.612 30 residues pruned to eliminate duplicates Z: 23 29.192 2.210 0.549 0.651 0.955 0.727 CA 1.655 23 residues pruned to eliminate duplicates Z: 34 21.907 2.028 0.519 0.476 0.818 0.606 CA 1.550 34 residues pruned to eliminate duplicates Z: 64 46.155 2.161 0.729 0.609 0.921 0.540 CB 1.525 64 residues pruned to eliminate duplicates Z: 42 29.719 2.065 0.430 0.545 0.927 0.610 CB 1.623 42 residues pruned to eliminate duplicates Z: 34 17.941 1.938 0.394 0.472 0.818 0.545 CB 1.454 34 residues pruned to eliminate duplicates Z: 29 26.398 2.114 0.494 0.549 0.929 0.679 CA 1.621 29 residues pruned to eliminate duplicates Z: 26 8.305 1.832 0.327 0.310 0.760 0.520 CB 1.110 26 residues pruned to eliminate duplicates Z: 26 27.175 2.149 0.573 0.556 0.880 0.600 CA 1.730 26 residues pruned to eliminate duplicates Z: 20 12.700 1.878 0.361 0.528 0.842 0.526 CB 1.316 20 residues pruned to eliminate duplicates Z: 36 31.549 2.115 0.481 0.641 0.914 0.657 CB 1.632 36 residues pruned to eliminate duplicates Z: 41 27.463 2.108 0.373 0.572 0.850 0.650 CB 1.647 41 residues pruned to eliminate duplicates Z: 13 16.753 1.950 0.619 0.682 0.917 0.583 CB 1.414 13 residues pruned to eliminate duplicates Z: 13 12.969 1.934 0.626 0.667 0.833 0.500 CB 1.224 13 residues pruned to eliminate duplicates Z: 9 18.334 2.265 0.397 0.829 0.875 0.500 CB 1.762 9 residues pruned to eliminate duplicates Z: 11 15.573 2.156 0.449 0.871 0.800 0.600 CB 1.437 11 residues pruned to eliminate duplicates Z: 12 20.493 2.045 0.784 0.733 0.909 0.545 CB 1.511 13 residues pruned to eliminate duplicates Z: 11 22.952 2.136 0.755 0.871 0.900 0.600 CB 1.569 12 residues pruned to eliminate duplicates Z: 12 16.381 1.983 0.744 0.790 0.818 0.455 CB 1.353 12 residues pruned to eliminate duplicates Z: 12 18.777 2.032 0.496 0.786 0.909 0.636 CB 1.592 12 residues pruned to eliminate duplicates Z: 19 12.939 1.820 0.633 0.369 0.833 0.389 CA 1.417 19 residues pruned to eliminate duplicates Z: 31 18.435 1.922 0.412 0.420 0.900 0.500 CB 1.497 31 residues pruned to eliminate duplicates Z: 13 8.855 1.820 0.646 0.351 0.833 0.583 CB 1.203 13 residues pruned to eliminate duplicates Z: 16 10.883 1.829 0.768 0.350 0.733 0.333 CA 1.394 16 residues pruned to eliminate duplicates Z: 7 6.978 1.844 0.956 0.398 0.667 0.500 CB 1.319 7 residues pruned to eliminate duplicates Z: 13 9.676 1.749 0.648 0.285 0.833 0.417 N 1.481 13 residues pruned to eliminate duplicates Z: 20 14.547 1.882 0.821 0.373 0.789 0.474 CB 1.412 21 residues pruned to eliminate duplicates Z: 6 5.311 2.024 0.698 0.364 0.600 0.400 CB 1.333 Z: 6 6.630 1.659 0.881 0.451 0.800 0.400 CA 1.248 Z: 7 3.774 1.673 0.276 0.431 0.833 0.667 CB 0.930 Z: 14 15.386 2.067 0.338 0.739 0.923 0.538 CB 1.349 14 residues pruned to eliminate duplicates Z: 51 24.037 2.054 0.358 0.466 0.880 0.680 CB 1.433 51 residues pruned to eliminate duplicates Z: 33 20.275 2.023 0.392 0.505 0.938 0.656 CB 1.351 33 residues pruned to eliminate duplicates Z: 19 21.916 2.101 0.400 0.688 0.944 0.722 CB 1.566 19 residues pruned to eliminate duplicates Z: 29 18.095 1.944 0.395 0.564 0.893 0.714 CB 1.328 29 residues pruned to eliminate duplicates Z: 27 18.441 1.965 0.343 0.562 0.923 0.692 CB 1.398 27 residues pruned to eliminate duplicates Z: 42 21.077 1.987 0.229 0.522 0.927 0.805 CB 1.424 42 residues pruned to eliminate duplicates Z: 44 14.546 1.853 0.297 0.386 0.837 0.465 CB 1.245 44 residues pruned to eliminate duplicates Z: 45 20.635 1.922 0.399 0.455 0.909 0.659 CB 1.332 52 residues pruned to eliminate duplicates Z: 33 24.519 2.058 0.383 0.601 0.969 0.688 CB 1.428 33 residues pruned to eliminate duplicates Z: 33 21.652 2.025 0.593 0.517 0.875 0.594 CB 1.333 33 residues pruned to eliminate duplicates Z: 53 29.369 2.020 0.482 0.478 0.904 0.615 CB 1.539 53 residues pruned to eliminate duplicates Z: 26 14.947 1.908 0.466 0.579 0.800 0.600 CB 1.238 26 residues pruned to eliminate duplicates Z: 37 20.713 2.001 0.346 0.500 0.944 0.639 CB 1.356 37 residues pruned to eliminate duplicates Z: 23 11.616 1.930 0.366 0.406 0.864 0.500 CB 1.201 23 residues pruned to eliminate duplicates Z: 27 12.619 1.867 0.379 0.385 0.885 0.615 CB 1.229 27 residues pruned to eliminate duplicates Z: 15 10.766 1.910 0.492 0.457 0.857 0.500 CB 1.231 15 residues pruned to eliminate duplicates Z: 32 26.641 2.038 0.590 0.581 0.968 0.548 CB 1.412 32 residues pruned to eliminate duplicates Z: 16 12.231 1.819 0.826 0.372 0.933 0.333 CB 1.170 16 residues pruned to eliminate duplicates Z: 19 10.359 1.728 0.616 0.465 0.833 0.333 CB 1.088 19 residues pruned to eliminate duplicates Z: 34 16.363 1.972 0.500 0.513 0.697 0.576 CB 1.365 34 residues pruned to eliminate duplicates Z: 13 12.362 1.991 0.527 0.503 0.917 0.583 CB 1.277 13 residues pruned to eliminate duplicates Z: 72 29.483 2.000 0.397 0.453 0.901 0.535 CB 1.458 72 residues pruned to eliminate duplicates Z: 42 22.437 1.974 0.439 0.489 0.878 0.512 CB 1.420 42 residues pruned to eliminate duplicates Z: 21 12.679 1.872 0.531 0.413 0.850 0.600 CB 1.275 21 residues pruned to eliminate duplicates Z: 25 13.942 1.834 0.632 0.349 0.875 0.458 CB 1.281 25 residues pruned to eliminate duplicates Z: 35 12.978 1.907 0.411 0.472 0.794 0.500 CB 1.071 35 residues pruned to eliminate duplicates Z: 24 13.875 1.924 0.445 0.380 0.913 0.522 CB 1.296 24 residues pruned to eliminate duplicates Z: 18 11.058 1.863 0.327 0.401 0.882 0.647 CA 1.365 36 residues pruned to eliminate duplicates Z: 7 4.282 1.808 0.004 0.421 0.833 0.333 CB 1.255 7 residues pruned to eliminate duplicates Z: 23 14.488 1.900 0.512 0.428 0.818 0.455 CB 1.416 23 residues pruned to eliminate duplicates Z: 32 17.140 1.982 0.440 0.424 0.871 0.677 CB 1.341 32 residues pruned to eliminate duplicates Z: 32 19.104 1.929 0.498 0.467 0.903 0.645 CB 1.360 32 residues pruned to eliminate duplicates Z: 48 19.816 1.908 0.389 0.444 0.915 0.638 CB 1.263 48 residues pruned to eliminate duplicates Z: 52 25.277 1.977 0.367 0.491 0.922 0.627 CB 1.434 52 residues pruned to eliminate duplicates Z: 21 15.960 1.817 0.533 0.458 0.900 0.550 CB 1.486 21 residues pruned to eliminate duplicates Z: 18 13.145 1.941 0.491 0.387 0.882 0.588 CA 1.408 18 residues pruned to eliminate duplicates Z: 25 16.216 1.915 0.471 0.451 0.875 0.417 CB 1.413 25 residues pruned to eliminate duplicates Z: 18 12.819 1.912 0.418 0.350 0.882 0.588 N 1.529 18 residues pruned to eliminate duplicates Z: 31 16.842 1.968 0.349 0.443 0.933 0.700 CB 1.317 31 residues pruned to eliminate duplicates Z: 20 31.205 2.214 0.741 0.747 1.000 0.684 CA 1.489 20 residues pruned to eliminate duplicates Z: 6 2.651 1.545 0.879 0.148 0.800 0.000 CA 0.788 6 residues pruned to eliminate duplicates Z: 20 24.848 2.155 0.618 0.680 0.895 0.684 CA 1.549 20 residues pruned to eliminate duplicates Z: 20 27.124 2.226 0.622 0.729 0.947 0.842 CA 1.481 20 residues pruned to eliminate duplicates Z: 20 30.104 2.224 0.695 0.744 0.947 0.789 CA 1.555 20 residues pruned to eliminate duplicates Z: 19 30.121 2.249 0.703 0.740 1.000 0.833 CA 1.495 19 residues pruned to eliminate duplicates Z: 19 30.508 2.256 0.664 0.743 1.000 0.833 CA 1.541 19 residues pruned to eliminate duplicates Z: 21 27.195 2.088 0.806 0.730 0.950 0.700 CA 1.380 21 residues pruned to eliminate duplicates Z: 20 30.615 2.218 0.823 0.717 0.895 0.632 CA 1.595 22 residues pruned to eliminate duplicates Z: 14 30.944 2.262 0.714 0.881 1.000 0.538 CB 1.603 14 residues pruned to eliminate duplicates Z: 24 25.554 2.026 0.762 0.680 0.870 0.565 CB 1.455 24 residues pruned to eliminate duplicates Z: 20 35.080 2.177 0.898 0.785 1.000 0.684 CA 1.515 19 residues pruned to eliminate duplicates Z: 14 28.533 2.251 0.632 0.910 1.000 0.692 CB 1.528 14 residues pruned to eliminate duplicates Z: 19 32.933 2.251 0.884 0.724 0.944 0.500 CA 1.584 19 residues pruned to eliminate duplicates Z: 22 30.140 2.045 0.823 0.728 0.952 0.476 CA 1.508 22 residues pruned to eliminate duplicates Z: 17 28.652 2.045 0.905 0.841 0.938 0.438 CB 1.462 16 residues pruned to eliminate duplicates Z: 17 29.966 2.053 0.943 0.907 1.000 0.562 CB 1.334 17 residues pruned to eliminate duplicates Z: 17 29.111 2.048 1.039 0.875 0.938 0.500 CB 1.352 17 residues pruned to eliminate duplicates Z: 22 35.778 2.091 0.960 0.779 1.000 0.667 CA 1.489 21 residues pruned to eliminate duplicates Z: 9 9.672 1.864 0.261 0.612 1.000 0.750 CB 1.307 9 residues pruned to eliminate duplicates Z: 8 8.417 1.850 0.316 0.402 1.000 0.571 CB 1.448 6 residues pruned to eliminate duplicates Z: 10 10.456 1.704 0.592 0.795 1.000 0.667 CB 0.992 10 residues pruned to eliminate duplicates Z: 14 10.195 1.882 0.413 0.488 0.846 0.538 CB 1.272 14 residues pruned to eliminate duplicates Z: 7 9.413 1.966 0.400 0.825 1.000 0.667 CB 1.054 7 residues pruned to eliminate duplicates Z: 8 8.275 1.898 0.487 0.562 1.000 0.714 CB 1.043 8 residues pruned to eliminate duplicates Z: 9 6.214 1.853 0.366 0.609 1.000 0.625 CB 0.783 9 residues pruned to eliminate duplicates Z: 17 8.661 1.792 0.462 0.386 0.875 0.438 CB 1.067 17 residues pruned to eliminate duplicates Z: 13 8.252 1.908 0.429 0.484 0.833 0.333 CB 1.065 13 residues pruned to eliminate duplicates Z: 11 8.345 1.974 0.328 0.656 0.900 0.500 CB 0.967 11 residues pruned to eliminate duplicates Z: 14 9.140 1.878 0.339 0.494 0.846 0.385 CB 1.198 14 residues pruned to eliminate duplicates Z: 6 3.832 1.717 0.565 0.463 0.600 0.600 CB 1.104 6 residues pruned to eliminate duplicates Z: 6 5.861 1.699 0.451 0.346 1.000 0.600 CB 1.257 6 residues pruned to eliminate duplicates Z: 21 25.014 2.105 0.543 0.700 0.950 0.600 CB 1.511 21 residues pruned to eliminate duplicates Z: 20 31.357 2.140 0.846 0.665 1.000 0.579 CA 1.562 21 residues pruned to eliminate duplicates Z: 12 30.925 2.291 1.051 0.848 1.000 0.455 CA 1.472 12 residues pruned to eliminate duplicates Z: 22 27.306 2.031 0.785 0.610 0.952 0.476 CA 1.555 21 residues pruned to eliminate duplicates Z: 13 25.748 2.212 0.981 0.836 1.000 0.583 CA 1.270 13 residues pruned to eliminate duplicates Z: 18 26.834 2.193 0.721 0.734 0.882 0.588 CA 1.584 18 residues pruned to eliminate duplicates Z: 20 25.077 2.101 0.710 0.631 0.895 0.421 CB 1.583 20 residues pruned to eliminate duplicates Z: 19 29.438 2.181 0.836 0.687 0.889 0.444 CA 1.642 19 residues pruned to eliminate duplicates Z: 13 29.915 2.181 0.944 0.851 1.000 0.750 CA 1.508 13 residues pruned to eliminate duplicates Z: 10 2.763 1.652 0.392 0.156 0.667 0.111 CB 0.915 10 residues pruned to eliminate duplicates Z: 36 20.953 1.910 0.430 0.536 0.886 0.429 CB 1.412 35 residues pruned to eliminate duplicates Z: 13 23.174 2.158 1.053 0.867 0.833 0.417 CA 1.325 13 residues pruned to eliminate duplicates Z: 13 27.696 2.253 1.052 0.806 0.917 0.333 CA 1.445 12 residues pruned to eliminate duplicates Z: 16 22.122 1.974 0.656 0.845 0.933 0.800 CA 1.392 16 residues pruned to eliminate duplicates Z: 17 28.565 2.147 0.834 0.717 0.938 0.562 CA 1.590 27 residues pruned to eliminate duplicates Z: 15 30.626 2.099 0.806 0.864 1.000 0.786 CA 1.584 14 residues pruned to eliminate duplicates Z: 16 25.818 2.019 0.751 0.862 1.000 0.733 CB 1.384 16 residues pruned to eliminate duplicates Z: 18 28.463 2.179 0.716 0.743 0.941 0.647 CB 1.578 14 residues pruned to eliminate duplicates Z: 15 28.817 2.101 0.798 0.812 1.000 0.643 CB 1.553 15 residues pruned to eliminate duplicates Z: 15 25.802 2.130 0.632 0.714 1.000 0.714 CB 1.634 14 residues pruned to eliminate duplicates Z: 16 23.338 1.993 0.574 0.843 1.000 0.733 CA 1.430 16 residues pruned to eliminate duplicates Z: 20 14.984 1.949 0.685 0.464 0.789 0.421 CB 1.375 20 residues pruned to eliminate duplicates Z: 18 26.152 2.161 0.697 0.769 0.941 0.882 CB 1.448 18 residues pruned to eliminate duplicates Z: 16 21.154 2.041 0.699 0.623 0.933 0.600 CB 1.503 16 residues pruned to eliminate duplicates Z: 18 18.201 2.004 0.695 0.532 0.824 0.412 CB 1.529 18 residues pruned to eliminate duplicates Z: 18 26.631 2.080 0.769 0.751 0.882 0.824 CA 1.591 18 residues pruned to eliminate duplicates Z: 15 20.415 2.174 0.642 0.577 0.857 0.643 CA 1.655 15 residues pruned to eliminate duplicates Z: 14 17.864 2.221 0.427 0.606 0.846 0.769 CA 1.671 14 residues pruned to eliminate duplicates Z: 17 31.591 2.164 0.787 0.736 1.000 0.812 CA 1.653 17 residues pruned to eliminate duplicates Z: 14 12.479 1.886 0.209 0.661 0.923 0.692 CB 1.417 14 residues pruned to eliminate duplicates Z: 15 10.556 1.876 0.134 0.653 0.857 0.714 CB 1.342 15 residues pruned to eliminate duplicates Z: 14 14.076 1.860 0.350 0.690 0.923 0.692 CB 1.415 14 residues pruned to eliminate duplicates Z: 13 12.940 1.947 0.145 0.694 1.000 0.750 CB 1.404 13 residues pruned to eliminate duplicates Z: 14 11.302 1.919 0.226 0.659 0.846 0.462 CB 1.358 14 residues pruned to eliminate duplicates Z: 16 11.721 1.839 0.248 0.664 1.000 0.800 CB 1.132 16 residues pruned to eliminate duplicates Z: 12 18.792 2.040 0.406 0.808 1.000 0.818 CB 1.510 12 residues pruned to eliminate duplicates Z: 12 16.528 2.081 0.580 0.755 0.818 0.636 CB 1.476 12 residues pruned to eliminate duplicates Z: 14 14.280 1.929 0.451 0.626 0.923 0.692 CB 1.361 14 residues pruned to eliminate duplicates Z: 14 9.327 1.877 0.416 0.692 0.692 0.692 CB 1.179 14 residues pruned to eliminate duplicates 333 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 7 D: 9 E: 7 F: 8 G: 6 H: 10 I: 8 J: 7 K: 20 L: 62 M: 83 N: 22 O: 15 P: 21 Q: 20 R: 13 CC for partial structure against native data = 29.67 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.477, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.540, Connect. = 0.707 for dens.mod. cycle 2 = 0.300, Contrast = 0.608, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.600, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.741 for dens.mod. cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.593, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.591, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.591, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.589, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2467 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 496 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 33.329 2.209 0.858 0.906 1.000 0.750 CB 1.444 B: 18 30.612 2.113 0.780 0.912 1.000 0.824 CA 1.399 17 residues pruned to eliminate duplicates C: 16 34.934 2.202 0.910 0.925 1.000 0.733 CB 1.505 17 residues pruned to eliminate duplicates D: 11 16.913 2.076 0.620 0.749 1.000 0.400 CB 1.273 E: 12 21.741 2.069 0.469 0.824 1.000 0.818 CB 1.628 F: 17 31.234 2.224 0.976 0.922 0.938 0.750 CB 1.333 17 residues pruned to eliminate duplicates G: 11 26.651 2.194 0.786 0.891 0.900 0.800 CA 1.718 H: 14 18.706 2.041 0.579 0.617 0.923 0.615 CA 1.562 I: 14 11.406 2.120 0.310 0.419 0.846 0.615 CB 1.464 10 residues pruned to eliminate duplicates J: 16 29.417 2.137 0.587 0.910 1.000 0.867 CA 1.588 K: 47 40.220 2.158 0.736 0.627 0.913 0.674 CB 1.538 28 residues pruned to eliminate duplicates L: 18 21.141 1.963 0.478 0.896 1.000 0.941 CA 1.266 18 residues pruned to eliminate duplicates M: 15 24.460 2.176 0.399 0.899 1.000 0.857 CA 1.535 15 residues pruned to eliminate duplicates N: 10 17.849 2.113 0.365 0.869 1.000 0.667 CB 1.507 O: 18 20.705 2.024 0.592 0.535 0.941 0.647 CA 1.599 14 residues pruned to eliminate duplicates P: 11 23.190 2.210 0.823 0.814 0.800 0.600 CA 1.731 11 residues pruned to eliminate duplicates Q: 10 21.092 2.168 0.748 0.803 1.000 0.556 CB 1.424 11 residues pruned to eliminate duplicates R: 27 26.167 2.005 0.639 0.573 0.885 0.538 CB 1.645 25 residues pruned to eliminate duplicates S: 16 35.335 2.245 0.909 0.919 1.000 0.600 CA 1.501 16 residues pruned to eliminate duplicates T: 10 15.850 2.117 0.349 0.796 0.889 0.778 CA 1.606 10 residues pruned to eliminate duplicates U: 11 20.143 2.158 0.735 0.852 0.900 0.800 CA 1.398 11 residues pruned to eliminate duplicates V: 13 23.416 2.050 0.938 0.850 1.000 0.667 CA 1.260 W: 15 27.149 2.042 0.654 0.884 1.000 0.714 CA 1.553 11 residues pruned to eliminate duplicates X: 12 23.023 2.095 0.563 0.819 1.000 0.636 CB 1.607 12 residues pruned to eliminate duplicates Y: 13 17.672 1.987 0.470 0.811 0.917 0.750 CB 1.453 13 residues pruned to eliminate duplicates Z: 12 22.160 2.167 0.830 0.813 0.818 0.636 CA 1.569 12 residues pruned to eliminate duplicates Z: 18 23.562 1.953 0.575 0.885 1.000 0.882 CB 1.341 17 residues pruned to eliminate duplicates Z: 53 27.422 2.030 0.476 0.464 0.904 0.538 CB 1.457 37 residues pruned to eliminate duplicates Z: 12 15.082 2.061 0.705 0.837 0.727 0.636 CB 1.331 12 residues pruned to eliminate duplicates Z: 14 22.311 2.228 0.319 0.905 1.000 0.846 CA 1.499 14 residues pruned to eliminate duplicates Z: 8 11.754 2.043 0.286 0.875 0.857 0.714 CA 1.434 Z: 15 20.063 2.027 0.750 0.645 0.929 0.714 CB 1.422 15 residues pruned to eliminate duplicates Z: 35 23.971 2.001 0.479 0.452 0.912 0.647 CB 1.600 30 residues pruned to eliminate duplicates Z: 11 21.816 2.075 0.720 0.822 1.000 0.900 CB 1.462 Z: 15 20.913 2.008 0.662 0.884 1.000 0.714 CB 1.210 15 residues pruned to eliminate duplicates Z: 30 17.742 1.945 0.415 0.466 0.828 0.621 CB 1.497 30 residues pruned to eliminate duplicates Z: 10 10.875 1.775 0.415 0.705 0.889 0.444 CB 1.347 Z: 11 23.724 2.176 0.783 0.862 0.900 0.800 CA 1.577 11 residues pruned to eliminate duplicates Z: 9 21.414 2.209 0.690 0.842 1.000 0.875 CA 1.511 9 residues pruned to eliminate duplicates Z: 12 21.598 2.062 0.432 0.892 1.000 0.909 CB 1.584 12 residues pruned to eliminate duplicates Z: 12 19.696 2.160 0.614 0.506 0.909 0.545 CA 1.863 12 residues pruned to eliminate duplicates Z: 11 22.107 2.041 0.617 0.844 1.000 0.700 CA 1.576 10 residues pruned to eliminate duplicates Z: 12 20.221 2.038 0.874 0.799 1.000 0.818 CA 1.229 12 residues pruned to eliminate duplicates Z: 54 26.635 2.006 0.467 0.479 0.906 0.547 CB 1.402 53 residues pruned to eliminate duplicates Z: 18 25.741 1.999 0.598 0.866 1.000 0.824 CA 1.431 18 residues pruned to eliminate duplicates Z: 17 25.312 2.040 0.533 0.891 1.000 0.875 CB 1.455 18 residues pruned to eliminate duplicates Z: 17 26.415 2.175 0.771 0.900 0.938 0.812 CB 1.306 17 residues pruned to eliminate duplicates Z: 23 22.370 2.096 0.459 0.638 0.955 0.636 CB 1.436 23 residues pruned to eliminate duplicates Z: 10 13.410 1.834 0.563 0.780 0.889 0.667 CB 1.371 10 residues pruned to eliminate duplicates Z: 9 9.380 1.687 0.719 0.545 0.875 0.500 N 1.251 Z: 19 16.033 2.015 0.461 0.422 0.889 0.778 CB 1.568 Z: 17 24.525 2.012 0.573 0.895 1.000 0.750 CA 1.389 17 residues pruned to eliminate duplicates Z: 13 12.260 1.850 0.346 0.726 0.917 0.750 CB 1.265 11 residues pruned to eliminate duplicates Z: 7 13.515 2.109 0.415 0.701 1.000 0.833 CB 1.540 Z: 10 19.337 2.137 0.599 0.780 1.000 0.556 CB 1.474 10 residues pruned to eliminate duplicates Z: 55 30.209 2.041 0.535 0.485 0.889 0.500 CB 1.498 51 residues pruned to eliminate duplicates Z: 11 18.927 2.036 0.652 0.793 1.000 0.900 CA 1.377 11 residues pruned to eliminate duplicates Z: 9 8.768 1.747 0.458 0.674 0.875 0.750 CB 1.185 9 residues pruned to eliminate duplicates Z: 18 23.299 2.092 0.504 0.917 1.000 1.000 CA 1.268 18 residues pruned to eliminate duplicates Z: 16 22.651 2.135 0.455 0.905 0.933 0.800 CA 1.435 16 residues pruned to eliminate duplicates Z: 33 9.800 1.650 0.462 0.399 0.781 0.281 CB 1.022 23 residues pruned to eliminate duplicates Z: 17 22.907 2.002 0.478 0.914 1.000 1.000 CA 1.369 17 residues pruned to eliminate duplicates Z: 7 10.308 2.069 0.078 0.802 1.000 0.667 N 1.448 Z: 51 27.976 2.000 0.424 0.549 0.960 0.660 CB 1.379 32 residues pruned to eliminate duplicates Z: 31 21.849 2.014 0.591 0.443 0.833 0.567 CA 1.585 30 residues pruned to eliminate duplicates Z: 11 17.499 2.026 0.617 0.772 1.000 1.000 CB 1.328 11 residues pruned to eliminate duplicates Z: 12 18.329 1.920 0.697 0.757 1.000 0.727 CB 1.349 13 residues pruned to eliminate duplicates Z: 10 12.115 2.033 0.121 0.816 1.000 0.778 CB 1.347 9 residues pruned to eliminate duplicates Z: 15 33.520 2.220 0.763 0.901 1.000 0.643 CB 1.633 16 residues pruned to eliminate duplicates Z: 12 19.385 2.138 0.803 0.778 0.818 0.727 CA 1.450 12 residues pruned to eliminate duplicates Z: 36 29.636 2.094 0.528 0.656 0.857 0.714 CB 1.579 42 residues pruned to eliminate duplicates Z: 15 20.007 1.960 0.402 0.849 1.000 0.714 CB 1.443 15 residues pruned to eliminate duplicates Z: 9 14.990 1.780 0.722 0.730 1.000 0.500 CB 1.406 8 residues pruned to eliminate duplicates Z: 6 3.586 1.653 -0.144 0.499 1.000 0.400 CB 1.135 Z: 12 18.343 2.103 0.481 0.888 1.000 0.909 CA 1.279 12 residues pruned to eliminate duplicates Z: 8 8.469 1.952 0.305 0.859 0.857 0.571 CB 1.079 Z: 13 12.766 1.900 0.325 0.735 0.917 0.667 CB 1.294 13 residues pruned to eliminate duplicates Z: 10 23.898 2.252 0.825 0.890 0.778 0.667 CA 1.792 10 residues pruned to eliminate duplicates Z: 6 8.522 1.821 0.233 0.687 1.000 0.800 CA 1.430 6 residues pruned to eliminate duplicates Z: 12 11.409 1.972 0.355 0.417 1.000 0.727 CB 1.405 12 residues pruned to eliminate duplicates Z: 21 14.713 1.785 0.503 0.438 0.950 0.600 N 1.376 20 residues pruned to eliminate duplicates Z: 10 4.984 1.674 0.312 0.376 0.778 0.556 CA 1.110 Z: 9 12.209 2.011 0.455 0.895 0.875 0.750 CA 1.208 9 residues pruned to eliminate duplicates Z: 10 20.414 2.191 0.488 0.807 1.000 0.778 CA 1.597 10 residues pruned to eliminate duplicates Z: 17 36.943 2.201 1.063 0.923 1.000 1.000 CB 1.430 17 residues pruned to eliminate duplicates Z: 7 6.140 1.775 0.026 0.677 0.833 0.833 O 1.403 7 residues pruned to eliminate duplicates Z: 12 10.814 1.876 0.563 0.875 0.909 0.727 CB 0.890 8 residues pruned to eliminate duplicates Z: 8 14.346 2.085 0.374 0.897 1.000 0.714 CA 1.355 8 residues pruned to eliminate duplicates Z: 19 27.369 2.054 0.728 0.862 1.000 0.889 CA 1.334 19 residues pruned to eliminate duplicates Z: 13 17.701 1.988 0.558 0.850 0.917 0.667 CB 1.333 13 residues pruned to eliminate duplicates Z: 9 5.807 1.611 0.451 0.430 0.875 0.625 O 1.079 Z: 17 27.347 2.190 0.731 0.894 0.938 0.938 CB 1.380 17 residues pruned to eliminate duplicates Z: 16 27.383 2.217 0.547 0.936 1.000 0.933 CA 1.436 16 residues pruned to eliminate duplicates Z: 7 10.259 1.988 0.505 0.693 0.833 0.667 CB 1.408 Z: 32 21.643 1.950 0.524 0.515 0.903 0.645 CB 1.426 13 residues pruned to eliminate duplicates Z: 12 15.706 2.000 0.502 0.749 0.818 0.636 CB 1.543 12 residues pruned to eliminate duplicates Z: 12 17.843 1.971 0.542 0.854 1.000 0.727 CB 1.307 12 residues pruned to eliminate duplicates Z: 35 20.317 1.968 0.358 0.581 0.912 0.618 CB 1.323 35 residues pruned to eliminate duplicates Z: 12 8.834 1.698 0.554 0.509 0.818 0.636 CB 1.223 11 residues pruned to eliminate duplicates Z: 11 17.884 2.098 0.524 0.773 1.000 0.900 CA 1.389 11 residues pruned to eliminate duplicates Z: 10 15.839 2.046 0.247 0.844 1.000 0.889 CA 1.540 10 residues pruned to eliminate duplicates Z: 17 32.788 2.199 0.895 0.917 1.000 0.938 CB 1.388 17 residues pruned to eliminate duplicates Z: 10 22.437 2.207 0.632 0.861 1.000 0.556 CA 1.525 10 residues pruned to eliminate duplicates Z: 16 26.879 2.166 0.694 0.879 0.933 0.800 CA 1.470 16 residues pruned to eliminate duplicates Z: 8 10.185 2.056 0.194 0.790 0.857 0.571 CA 1.418 8 residues pruned to eliminate duplicates Z: 26 40.385 2.212 0.945 0.760 0.960 0.800 CB 1.553 26 residues pruned to eliminate duplicates Z: 7 7.508 1.597 0.483 0.731 1.000 0.333 CB 1.051 7 residues pruned to eliminate duplicates Z: 8 10.645 2.014 0.003 0.715 1.000 0.857 CB 1.639 8 residues pruned to eliminate duplicates Z: 8 6.578 1.670 0.799 0.321 0.714 0.571 CB 1.411 Z: 7 5.410 1.837 -0.215 0.605 1.000 0.500 CB 1.386 Z: 10 14.950 2.114 0.541 0.750 0.889 0.556 CB 1.377 10 residues pruned to eliminate duplicates Z: 12 20.477 2.011 0.433 0.908 1.000 0.636 CB 1.522 12 residues pruned to eliminate duplicates Z: 16 32.492 2.277 0.915 0.910 0.933 0.800 CB 1.462 16 residues pruned to eliminate duplicates Z: 13 16.228 1.938 0.374 0.838 0.917 0.833 CA 1.435 13 residues pruned to eliminate duplicates Z: 12 17.895 2.134 0.447 0.830 1.000 0.727 CA 1.313 12 residues pruned to eliminate duplicates Z: 10 16.446 2.083 0.793 0.855 0.889 0.667 CB 1.219 10 residues pruned to eliminate duplicates Z: 9 3.426 1.708 0.019 0.579 0.875 0.875 CB 0.737 Z: 14 21.048 1.847 0.596 0.882 1.000 0.769 CB 1.433 14 residues pruned to eliminate duplicates Z: 7 3.105 2.101 0.012 0.382 0.833 0.333 CB 0.810 Z: 21 12.333 1.914 0.295 0.370 0.850 0.650 CB 1.504 20 residues pruned to eliminate duplicates Z: 17 26.443 2.108 1.075 0.913 1.000 0.750 CB 1.070 17 residues pruned to eliminate duplicates Z: 12 15.480 1.923 0.427 0.853 1.000 1.000 CB 1.257 12 residues pruned to eliminate duplicates Z: 10 20.572 2.108 0.833 0.890 0.889 0.778 CB 1.436 10 residues pruned to eliminate duplicates Z: 13 23.379 2.013 0.942 0.885 1.000 0.583 CA 1.247 13 residues pruned to eliminate duplicates Z: 16 10.695 1.883 0.450 0.420 0.933 0.667 CB 1.178 16 residues pruned to eliminate duplicates Z: 9 5.975 1.866 -0.021 0.551 0.750 0.500 CB 1.467 Z: 8 4.067 1.618 -0.041 0.422 0.857 0.571 CB 1.253 9 residues pruned to eliminate duplicates Z: 9 15.881 1.924 0.813 0.766 0.875 0.625 N 1.453 9 residues pruned to eliminate duplicates Z: 17 21.363 2.013 0.610 0.871 0.938 0.625 CB 1.282 17 residues pruned to eliminate duplicates Z: 11 5.957 1.695 0.454 0.363 0.800 0.500 CB 1.108 Z: 7 9.794 2.030 0.475 0.678 0.833 0.667 CA 1.361 7 residues pruned to eliminate duplicates Z: 10 4.340 1.833 0.051 0.432 0.667 0.444 CB 1.209 Z: 16 23.957 1.985 0.575 0.866 1.000 0.867 CB 1.448 16 residues pruned to eliminate duplicates Z: 6 8.356 1.818 0.548 0.572 1.000 1.000 N 1.238 6 residues pruned to eliminate duplicates Z: 8 8.648 1.732 0.638 0.494 0.857 0.714 CA 1.353 8 residues pruned to eliminate duplicates Z: 8 10.206 1.736 0.355 0.844 1.000 0.857 CA 1.220 8 residues pruned to eliminate duplicates Z: 10 11.039 1.873 0.484 0.820 0.889 0.556 CA 1.128 10 residues pruned to eliminate duplicates Z: 8 8.748 1.832 0.218 0.592 1.000 0.571 O 1.356 7 residues pruned to eliminate duplicates Z: 16 32.636 2.181 0.808 0.888 1.000 0.733 CA 1.540 16 residues pruned to eliminate duplicates Z: 6 7.750 1.826 0.120 0.691 1.000 1.000 CB 1.424 7 residues pruned to eliminate duplicates Z: 6 6.180 1.593 0.463 0.627 0.800 0.600 O 1.316 Z: 16 22.418 2.107 0.487 0.906 1.000 1.000 CA 1.314 16 residues pruned to eliminate duplicates Z: 12 16.634 1.917 0.515 0.829 1.000 0.818 CB 1.300 12 residues pruned to eliminate duplicates Z: 6 5.372 1.642 0.469 0.566 0.800 0.600 CB 1.168 6 residues pruned to eliminate duplicates Z: 10 2.788 1.743 -0.055 0.322 0.889 0.333 CB 0.772 10 residues pruned to eliminate duplicates Z: 6 4.382 1.681 0.922 0.546 0.800 0.400 CB 0.724 Z: 9 4.048 1.558 0.257 0.515 1.000 0.625 O 0.721 9 residues pruned to eliminate duplicates Z: 11 24.519 2.187 0.770 0.898 0.900 0.700 CA 1.592 11 residues pruned to eliminate duplicates Z: 12 26.291 2.026 0.867 0.894 0.909 0.727 CA 1.654 12 residues pruned to eliminate duplicates Z: 26 33.363 2.214 0.820 0.654 0.920 0.600 CB 1.560 26 residues pruned to eliminate duplicates Z: 8 11.835 2.030 0.299 0.912 1.000 1.000 CB 1.202 11 residues pruned to eliminate duplicates Z: 13 20.728 2.073 0.754 0.856 1.000 0.917 CA 1.214 13 residues pruned to eliminate duplicates Z: 44 23.841 1.960 0.463 0.513 0.930 0.628 CB 1.345 44 residues pruned to eliminate duplicates Z: 8 14.550 1.906 0.736 0.644 1.000 0.714 CB 1.453 Z: 15 7.617 1.742 0.469 0.290 0.786 0.286 CB 1.281 15 residues pruned to eliminate duplicates Z: 7 3.773 1.606 0.563 0.404 0.667 0.500 CB 1.019 4 residues pruned to eliminate duplicates Z: 17 14.442 1.985 0.421 0.659 0.875 0.500 CB 1.262 17 residues pruned to eliminate duplicates Z: 8 3.154 1.610 -0.173 0.552 0.857 0.714 CA 0.994 8 residues pruned to eliminate duplicates Z: 16 21.848 1.978 0.530 0.856 0.933 0.867 CB 1.473 16 residues pruned to eliminate duplicates Z: 6 6.688 1.509 0.632 0.833 1.000 0.800 CA 0.911 Z: 9 4.099 1.959 0.025 0.603 0.750 0.750 CB 0.873 7 residues pruned to eliminate duplicates Z: 37 20.701 1.989 0.467 0.517 0.889 0.611 CB 1.308 37 residues pruned to eliminate duplicates Z: 10 5.669 1.855 0.388 0.464 0.889 0.222 CB 0.856 10 residues pruned to eliminate duplicates Z: 13 26.104 2.041 0.926 0.853 1.000 0.833 CA 1.417 13 residues pruned to eliminate duplicates Z: 15 14.155 1.743 0.428 0.519 1.000 0.714 CA 1.492 8 residues pruned to eliminate duplicates Z: 43 21.540 1.978 0.429 0.505 0.905 0.500 CB 1.292 43 residues pruned to eliminate duplicates Z: 9 3.192 1.460 0.187 0.187 0.875 0.625 CA 1.084 Z: 6 4.021 1.512 0.662 0.478 0.600 0.600 CB 1.219 Z: 8 6.112 1.778 0.761 0.453 0.714 0.286 CB 1.085 8 residues pruned to eliminate duplicates Z: 7 8.422 1.338 0.910 0.883 1.000 0.833 CA 0.973 4 residues pruned to eliminate duplicates 6 1.402 1.455 0.315 0.528 1.000 0.600 O 0.319 ? Z: 20 13.339 1.972 0.284 0.488 0.895 0.684 CB 1.368 20 residues pruned to eliminate duplicates Z: 15 27.039 2.109 0.714 0.881 0.929 0.643 CB 1.559 15 residues pruned to eliminate duplicates Z: 7 15.047 2.042 0.488 0.847 1.000 0.667 CA 1.500 7 residues pruned to eliminate duplicates Z: 9 5.475 1.668 0.060 0.476 0.875 0.500 CB 1.282 Z: 9 13.304 2.000 0.148 0.869 1.000 0.750 CB 1.496 9 residues pruned to eliminate duplicates Z: 17 30.405 2.185 0.886 0.910 0.938 0.750 CB 1.396 17 residues pruned to eliminate duplicates Z: 9 12.507 1.934 0.700 0.868 1.000 0.500 CA 0.984 9 residues pruned to eliminate duplicates Z: 14 23.217 2.199 0.530 0.889 0.923 0.769 CB 1.492 14 residues pruned to eliminate duplicates Z: 12 25.468 2.096 0.892 0.894 1.000 0.818 CA 1.389 12 residues pruned to eliminate duplicates Z: 10 11.456 1.796 0.529 0.827 0.778 0.333 CB 1.348 10 residues pruned to eliminate duplicates Z: 9 4.145 1.615 -0.013 0.446 1.000 0.500 CB 0.972 Z: 12 6.319 1.466 0.361 0.474 0.818 0.636 CA 1.198 Z: 8 8.787 1.914 0.443 0.619 0.714 0.714 N 1.505 Z: 44 17.636 1.931 0.450 0.414 0.814 0.651 CB 1.291 49 residues pruned to eliminate duplicates Z: 15 11.128 1.967 0.102 0.694 0.929 0.786 CB 1.238 15 residues pruned to eliminate duplicates Z: 29 26.399 2.044 0.867 0.598 0.893 0.607 CB 1.333 29 residues pruned to eliminate duplicates Z: 8 4.841 1.803 0.476 0.478 0.714 0.429 CB 0.984 8 residues pruned to eliminate duplicates Z: 8 8.335 1.631 0.544 0.470 1.000 0.714 O 1.290 Z: 6 10.609 1.885 0.690 0.776 0.800 0.800 CA 1.458 6 residues pruned to eliminate duplicates Z: 7 4.839 1.557 0.172 0.517 0.833 0.500 O 1.278 7 residues pruned to eliminate duplicates Z: 24 20.394 2.014 0.408 0.644 0.913 0.565 CB 1.435 24 residues pruned to eliminate duplicates Z: 6 4.839 1.565 0.721 0.538 0.800 0.600 CB 0.968 Z: 8 4.579 1.497 0.540 0.494 0.714 0.714 N 1.058 Z: 12 18.848 1.972 0.456 0.830 1.000 0.818 CB 1.488 12 residues pruned to eliminate duplicates Z: 6 6.744 1.702 0.642 0.466 0.800 0.600 CB 1.397 6 residues pruned to eliminate duplicates Z: 59 39.723 2.067 0.758 0.593 0.914 0.483 CB 1.438 52 residues pruned to eliminate duplicates Z: 11 2.864 1.647 0.214 0.247 0.900 0.300 CB 0.674 21 residues pruned to eliminate duplicates Z: 21 24.340 1.973 0.711 0.682 0.950 0.800 CB 1.436 21 residues pruned to eliminate duplicates Z: 9 9.963 1.815 0.407 0.780 1.000 0.625 CB 1.078 9 residues pruned to eliminate duplicates Z: 26 19.371 2.012 0.388 0.460 0.920 0.480 CA 1.571 26 residues pruned to eliminate duplicates Z: 19 26.856 2.179 0.494 0.780 0.944 0.556 CA 1.608 14 residues pruned to eliminate duplicates Z: 14 6.398 1.592 0.286 0.465 0.846 0.462 CB 1.062 Z: 8 7.273 1.611 0.508 0.593 1.000 0.714 CA 1.035 5 residues pruned to eliminate duplicates Z: 7 4.670 1.769 -0.234 0.684 1.000 0.833 CB 1.188 6 residues pruned to eliminate duplicates Z: 7 14.417 2.009 0.390 0.859 1.000 0.667 CA 1.551 7 residues pruned to eliminate duplicates Z: 17 25.187 2.170 0.576 0.848 1.000 0.875 CA 1.366 17 residues pruned to eliminate duplicates Z: 20 34.073 2.046 1.168 0.730 1.000 0.632 CB 1.432 20 residues pruned to eliminate duplicates Z: 6 9.277 1.688 0.508 0.737 1.000 0.800 CB 1.318 Z: 20 13.947 1.950 0.220 0.457 0.947 0.684 CB 1.484 20 residues pruned to eliminate duplicates Z: 33 20.837 1.909 0.691 0.544 0.906 0.594 CB 1.205 33 residues pruned to eliminate duplicates Z: 41 29.793 2.024 0.764 0.561 0.900 0.625 CB 1.382 43 residues pruned to eliminate duplicates Z: 12 6.985 1.872 0.416 0.416 0.727 0.545 CB 1.193 12 residues pruned to eliminate duplicates Z: 10 6.440 1.889 0.257 0.460 0.778 0.556 CB 1.211 11 residues pruned to eliminate duplicates Z: 10 7.829 1.600 0.194 0.547 1.000 0.667 CB 1.305 10 residues pruned to eliminate duplicates Z: 76 27.155 1.943 0.446 0.448 0.867 0.573 CB 1.358 76 residues pruned to eliminate duplicates Z: 17 23.286 2.135 0.585 0.885 1.000 0.938 CA 1.242 17 residues pruned to eliminate duplicates Z: 55 27.673 2.005 0.552 0.503 0.833 0.556 CB 1.447 55 residues pruned to eliminate duplicates Z: 64 27.359 1.948 0.522 0.495 0.889 0.444 CB 1.315 64 residues pruned to eliminate duplicates 7 1.729 1.259 0.556 0.243 0.500 0.500 C 0.970 ? Z: 7 6.908 1.911 0.174 0.527 0.833 0.667 N 1.468 16 residues pruned to eliminate duplicates Z: 22 18.841 2.030 0.402 0.587 0.905 0.571 CB 1.469 22 residues pruned to eliminate duplicates Z: 7 4.065 1.701 0.067 0.553 0.833 0.667 CB 1.042 7 residues pruned to eliminate duplicates Z: 19 11.304 1.856 0.208 0.395 0.944 0.500 CB 1.405 19 residues pruned to eliminate duplicates Z: 8 12.402 1.875 0.668 0.739 1.000 0.714 CB 1.209 8 residues pruned to eliminate duplicates Z: 16 28.235 2.238 0.738 0.908 0.933 0.800 CB 1.427 16 residues pruned to eliminate duplicates Z: 17 9.528 1.618 0.456 0.445 0.812 0.625 CB 1.317 17 residues pruned to eliminate duplicates Z: 11 9.193 1.705 0.382 0.662 1.000 0.600 CB 1.062 Z: 15 6.006 1.543 0.564 0.409 0.786 0.571 CB 0.931 5 residues pruned to eliminate duplicates Z: 6 3.510 1.505 0.341 0.397 0.800 0.400 CB 1.084 Z: 9 8.427 2.235 -0.472 0.925 1.000 1.000 CB 1.773 9 residues pruned to eliminate duplicates Z: 9 10.318 1.813 0.521 0.735 0.875 0.625 CB 1.224 9 residues pruned to eliminate duplicates Z: 7 5.312 1.414 0.712 0.812 1.000 0.833 CA 0.683 6 residues pruned to eliminate duplicates Z: 42 30.408 2.034 0.590 0.598 0.927 0.561 CB 1.444 42 residues pruned to eliminate duplicates Z: 14 15.734 1.915 0.294 0.831 0.923 0.769 CB 1.434 14 residues pruned to eliminate duplicates Z: 6 4.315 1.770 0.004 0.447 0.800 0.600 O 1.433 Z: 16 25.444 2.199 0.620 0.864 0.933 0.800 CB 1.448 16 residues pruned to eliminate duplicates Z: 6 4.014 1.255 0.715 0.716 1.000 0.400 C 0.686 Z: 6 8.359 1.819 0.245 0.805 1.000 1.000 CA 1.264 6 residues pruned to eliminate duplicates Z: 56 31.252 2.011 0.516 0.528 0.891 0.582 CB 1.509 56 residues pruned to eliminate duplicates Z: 6 6.283 1.778 0.233 0.468 1.000 0.800 CA 1.325 6 residues pruned to eliminate duplicates Z: 59 30.721 2.067 0.424 0.514 0.914 0.621 CB 1.479 59 residues pruned to eliminate duplicates Z: 6 3.987 1.724 0.384 0.760 1.000 0.800 CB 0.593 Z: 24 16.301 1.839 0.511 0.544 0.957 0.652 CA 1.225 27 residues pruned to eliminate duplicates Z: 7 7.599 1.337 0.901 0.849 1.000 0.500 N 0.905 7 residues pruned to eliminate duplicates Z: 25 13.604 1.719 0.586 0.502 0.792 0.417 CB 1.283 25 residues pruned to eliminate duplicates Z: 6 3.467 1.677 0.200 0.533 0.800 0.600 CB 0.932 Z: 19 10.146 1.931 0.251 0.478 0.833 0.667 CB 1.214 19 residues pruned to eliminate duplicates Z: 11 16.386 2.049 0.538 0.835 0.900 0.700 CB 1.367 11 residues pruned to eliminate duplicates Z: 6 4.010 1.504 0.153 0.766 1.000 0.800 C 0.817 Z: 80 34.181 1.997 0.458 0.522 0.911 0.570 CB 1.419 83 residues pruned to eliminate duplicates Z: 14 8.807 1.758 0.365 0.509 0.846 0.385 CB 1.193 14 residues pruned to eliminate duplicates Z: 10 3.426 1.259 0.485 0.515 0.667 0.556 CB 0.903 Z: 10 10.253 1.882 0.622 0.890 1.000 1.000 CB 0.805 10 residues pruned to eliminate duplicates Z: 6 2.091 1.514 0.283 0.205 0.600 0.400 CA 1.138 Z: 11 9.740 1.795 0.532 0.865 0.900 0.700 CB 0.911 8 residues pruned to eliminate duplicates Z: 11 18.776 2.051 0.478 0.885 1.000 0.900 CA 1.414 11 residues pruned to eliminate duplicates Z: 9 7.510 1.955 0.099 0.439 0.875 0.625 CB 1.503 9 residues pruned to eliminate duplicates Z: 15 35.407 2.198 0.856 0.907 1.000 0.643 CA 1.648 15 residues pruned to eliminate duplicates Z: 14 22.607 1.974 1.127 0.867 1.000 0.385 CA 1.092 14 residues pruned to eliminate duplicates Z: 19 19.955 2.018 0.707 0.571 0.889 0.611 CB 1.434 19 residues pruned to eliminate duplicates Z: 6 2.356 1.665 0.012 0.473 0.800 0.600 CB 0.804 Z: 8 4.420 1.517 0.163 0.474 0.857 0.571 CB 1.134 Z: 7 3.286 1.792 -0.144 0.433 1.000 0.833 CB 0.937 7 residues pruned to eliminate duplicates Z: 14 17.951 1.698 0.704 0.824 1.000 0.769 CB 1.299 14 residues pruned to eliminate duplicates Z: 26 35.535 2.128 0.915 0.759 0.960 0.800 CB 1.442 27 residues pruned to eliminate duplicates Z: 6 3.897 1.347 0.667 0.532 0.800 0.800 CB 0.940 Z: 8 13.261 1.811 0.609 0.699 1.000 0.714 CB 1.435 7 residues pruned to eliminate duplicates Z: 11 18.353 2.068 0.400 0.809 1.000 0.700 CB 1.532 11 residues pruned to eliminate duplicates Z: 7 3.647 1.594 0.309 0.228 1.000 0.167 CA 0.980 7 residues pruned to eliminate duplicates Z: 8 4.686 1.786 0.189 0.565 0.857 0.857 CB 0.914 15 residues pruned to eliminate duplicates Z: 11 6.652 1.615 0.421 0.451 0.800 0.600 CB 1.205 10 residues pruned to eliminate duplicates Z: 7 6.296 1.665 0.154 0.635 1.000 0.333 CB 1.178 Z: 29 24.425 1.991 0.834 0.614 0.893 0.536 CB 1.272 29 residues pruned to eliminate duplicates Z: 13 6.872 1.592 0.677 0.399 0.833 0.583 CB 0.992 12 residues pruned to eliminate duplicates Z: 10 9.867 1.976 0.043 0.690 1.000 0.778 CA 1.341 10 residues pruned to eliminate duplicates Z: 12 5.574 1.695 0.599 0.423 0.727 0.636 CB 0.924 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 13.349 2.042 0.489 0.901 1.000 1.000 CB 1.184 11 residues pruned to eliminate duplicates Z: 9 11.521 1.953 0.597 0.875 1.000 0.875 CB 0.950 10 residues pruned to eliminate duplicates Z: 9 9.638 1.916 0.433 0.816 1.000 0.625 CB 0.943 9 residues pruned to eliminate duplicates Z: 18 16.022 1.853 0.644 0.547 0.941 0.529 CB 1.295 26 residues pruned to eliminate duplicates Z: 10 11.033 1.874 0.539 0.786 0.889 0.556 CB 1.116 Z: 7 4.590 1.530 1.126 0.247 0.667 0.167 CA 1.157 Z: 6 2.906 1.288 0.359 0.390 1.000 0.600 CA 0.834 6 residues pruned to eliminate duplicates Z: 11 7.105 1.608 0.184 0.587 0.900 0.500 CB 1.207 9 residues pruned to eliminate duplicates Z: 6 5.366 1.433 1.251 0.443 0.800 0.600 CA 0.986 5 residues pruned to eliminate duplicates Z: 7 10.269 2.066 0.268 0.818 1.000 0.667 CB 1.214 7 residues pruned to eliminate duplicates Z: 7 8.558 1.880 0.362 0.607 1.000 0.500 CB 1.233 7 residues pruned to eliminate duplicates Z: 13 9.846 1.782 0.350 0.456 1.000 0.333 CB 1.236 8 residues pruned to eliminate duplicates Z: 7 11.089 2.066 0.472 0.831 0.833 0.500 CB 1.342 7 residues pruned to eliminate duplicates Z: 9 10.361 1.903 0.443 0.653 0.875 0.500 CB 1.322 9 residues pruned to eliminate duplicates Z: 13 10.638 1.980 0.268 0.450 0.917 0.667 CB 1.404 13 residues pruned to eliminate duplicates Z: 19 14.549 1.983 0.417 0.361 0.944 0.722 CB 1.500 19 residues pruned to eliminate duplicates Z: 12 6.402 1.854 0.102 0.436 0.818 0.455 CB 1.234 12 residues pruned to eliminate duplicates Z: 20 11.992 1.988 0.275 0.322 0.947 0.632 CB 1.394 20 residues pruned to eliminate duplicates Z: 12 10.372 1.991 0.232 0.483 1.000 0.545 CB 1.297 12 residues pruned to eliminate duplicates Z: 12 10.219 1.918 0.148 0.477 1.000 0.818 CB 1.433 12 residues pruned to eliminate duplicates Z: 12 11.024 1.908 0.408 0.379 1.000 0.727 CB 1.407 12 residues pruned to eliminate duplicates Z: 14 8.867 1.797 0.399 0.343 0.846 0.538 CA 1.372 14 residues pruned to eliminate duplicates Z: 22 11.457 1.887 0.360 0.288 0.905 0.571 CB 1.366 22 residues pruned to eliminate duplicates Z: 19 10.330 1.982 0.244 0.374 0.889 0.611 CB 1.271 19 residues pruned to eliminate duplicates Z: 20 9.417 1.931 0.330 0.360 0.789 0.684 CB 1.240 20 residues pruned to eliminate duplicates Z: 19 12.931 1.996 0.287 0.431 0.889 0.556 CB 1.432 19 residues pruned to eliminate duplicates Z: 19 14.834 2.017 0.241 0.489 0.944 0.611 CB 1.496 19 residues pruned to eliminate duplicates Z: 20 10.790 1.942 0.337 0.343 0.842 0.684 CB 1.342 20 residues pruned to eliminate duplicates Z: 20 12.131 1.975 0.281 0.370 0.895 0.632 CB 1.414 20 residues pruned to eliminate duplicates Z: 13 7.983 1.871 0.309 0.419 0.750 0.583 CA 1.365 13 residues pruned to eliminate duplicates Z: 20 12.394 1.976 0.296 0.415 0.895 0.684 CB 1.355 20 residues pruned to eliminate duplicates Z: 21 10.407 1.964 0.173 0.456 0.850 0.600 CB 1.243 21 residues pruned to eliminate duplicates Z: 32 29.641 2.009 0.789 0.623 0.903 0.710 CB 1.460 32 residues pruned to eliminate duplicates Z: 27 34.924 2.182 0.978 0.716 0.923 0.808 CB 1.414 26 residues pruned to eliminate duplicates Z: 18 30.675 2.224 0.805 0.783 0.941 0.765 CA 1.535 18 residues pruned to eliminate duplicates Z: 29 31.516 2.156 0.804 0.643 0.964 0.714 CB 1.390 29 residues pruned to eliminate duplicates Z: 25 38.359 2.270 0.812 0.746 1.000 0.875 CB 1.529 25 residues pruned to eliminate duplicates Z: 27 29.569 2.175 0.779 0.598 0.962 0.731 CB 1.419 27 residues pruned to eliminate duplicates Z: 51 48.183 2.207 0.752 0.651 0.960 0.720 CB 1.595 51 residues pruned to eliminate duplicates Z: 27 34.486 2.182 0.902 0.655 0.962 0.654 CB 1.468 27 residues pruned to eliminate duplicates Z: 28 33.513 2.132 1.028 0.647 0.963 0.667 CB 1.350 28 residues pruned to eliminate duplicates Z: 28 33.374 2.124 0.940 0.698 0.926 0.630 CB 1.405 28 residues pruned to eliminate duplicates Z: 28 37.041 2.177 1.027 0.634 0.963 0.593 CB 1.479 28 residues pruned to eliminate duplicates Z: 24 43.876 2.293 0.998 0.757 1.000 0.783 CB 1.588 26 residues pruned to eliminate duplicates Z: 17 35.218 2.234 0.959 0.930 1.000 0.750 CB 1.407 17 residues pruned to eliminate duplicates Z: 61 48.753 2.200 0.652 0.663 0.917 0.733 CB 1.624 62 residues pruned to eliminate duplicates Z: 17 38.055 2.237 1.036 0.892 1.000 0.688 CB 1.501 17 residues pruned to eliminate duplicates Z: 51 46.297 2.208 0.679 0.642 0.940 0.640 CB 1.645 51 residues pruned to eliminate duplicates Z: 26 38.873 2.227 0.892 0.733 1.000 0.760 CB 1.497 26 residues pruned to eliminate duplicates Z: 52 49.301 2.208 0.702 0.640 0.980 0.647 CB 1.644 52 residues pruned to eliminate duplicates Z: 51 50.210 2.199 0.814 0.678 0.940 0.700 CB 1.608 51 residues pruned to eliminate duplicates Z: 27 34.776 2.223 0.950 0.682 0.923 0.538 CB 1.442 27 residues pruned to eliminate duplicates Z: 26 29.108 2.156 0.573 0.646 0.840 0.680 CB 1.783 26 residues pruned to eliminate duplicates Z: 53 49.414 2.165 0.777 0.650 0.962 0.635 CB 1.611 53 residues pruned to eliminate duplicates Z: 49 46.535 2.230 0.657 0.667 0.938 0.708 CB 1.661 49 residues pruned to eliminate duplicates Z: 51 48.001 2.203 0.618 0.674 0.980 0.760 CB 1.654 51 residues pruned to eliminate duplicates Z: 46 31.559 1.947 0.511 0.569 0.956 0.689 CA 1.566 43 residues pruned to eliminate duplicates Z: 6 4.885 1.710 0.464 0.331 0.800 0.800 CA 1.314 6 residues pruned to eliminate duplicates Z: 39 25.958 1.995 0.324 0.607 0.921 0.658 CB 1.564 39 residues pruned to eliminate duplicates Z: 27 28.691 2.128 0.502 0.609 0.923 0.654 CB 1.720 27 residues pruned to eliminate duplicates Z: 27 30.265 2.106 0.588 0.636 0.923 0.731 CB 1.692 27 residues pruned to eliminate duplicates Z: 18 28.896 2.207 0.731 0.685 0.882 0.706 CB 1.755 18 residues pruned to eliminate duplicates Z: 23 30.840 2.226 0.573 0.685 0.909 0.773 CA 1.743 23 residues pruned to eliminate duplicates Z: 31 24.827 2.023 0.611 0.554 0.867 0.667 CB 1.523 31 residues pruned to eliminate duplicates Z: 40 30.552 2.056 0.577 0.613 0.897 0.590 CB 1.510 40 residues pruned to eliminate duplicates Z: 38 25.193 1.969 0.529 0.521 0.919 0.676 CA 1.467 38 residues pruned to eliminate duplicates Z: 39 33.685 2.118 0.485 0.621 0.921 0.632 CB 1.684 41 residues pruned to eliminate duplicates Z: 11 24.873 2.221 0.895 0.888 0.800 0.600 CA 1.682 11 residues pruned to eliminate duplicates Z: 40 30.839 2.050 0.496 0.598 0.923 0.769 CB 1.588 40 residues pruned to eliminate duplicates Z: 35 28.680 1.964 0.648 0.551 0.882 0.706 CB 1.639 35 residues pruned to eliminate duplicates Z: 33 30.653 2.005 0.607 0.561 0.969 0.656 CA 1.636 33 residues pruned to eliminate duplicates Z: 40 33.802 2.063 0.579 0.595 0.923 0.564 CB 1.644 40 residues pruned to eliminate duplicates Z: 29 30.790 2.133 0.555 0.598 0.929 0.679 CB 1.722 29 residues pruned to eliminate duplicates Z: 26 25.032 2.130 0.528 0.580 0.840 0.640 CB 1.696 26 residues pruned to eliminate duplicates Z: 30 25.686 2.057 0.494 0.556 0.931 0.621 CB 1.578 30 residues pruned to eliminate duplicates Z: 28 27.331 2.119 0.496 0.582 0.926 0.630 CA 1.657 28 residues pruned to eliminate duplicates Z: 37 29.890 2.105 0.455 0.622 0.889 0.611 CB 1.631 37 residues pruned to eliminate duplicates Z: 18 10.849 1.995 0.344 0.504 0.765 0.471 CB 1.278 18 residues pruned to eliminate duplicates Z: 38 30.458 2.134 0.465 0.576 0.892 0.676 CB 1.669 38 residues pruned to eliminate duplicates Z: 9 21.665 2.268 0.478 0.870 1.000 0.625 CB 1.668 9 residues pruned to eliminate duplicates Z: 12 17.167 2.015 0.525 0.770 0.909 0.818 CB 1.459 12 residues pruned to eliminate duplicates Z: 10 14.901 2.175 0.347 0.790 0.889 0.667 CB 1.479 10 residues pruned to eliminate duplicates Z: 11 15.983 2.097 0.333 0.799 0.900 0.500 CB 1.547 11 residues pruned to eliminate duplicates Z: 41 29.727 2.038 0.497 0.547 0.925 0.550 CA 1.591 41 residues pruned to eliminate duplicates Z: 10 24.318 2.172 0.777 0.849 0.889 0.778 CB 1.751 10 residues pruned to eliminate duplicates Z: 10 21.286 2.121 0.698 0.862 0.889 0.667 CA 1.627 10 residues pruned to eliminate duplicates Z: 10 23.152 2.127 0.523 0.887 1.000 0.889 CB 1.718 10 residues pruned to eliminate duplicates Z: 7 7.672 1.722 0.627 0.318 1.000 0.500 CA 1.367 9 residues pruned to eliminate duplicates Z: 7 9.465 1.732 0.769 0.523 0.833 0.500 N 1.479 7 residues pruned to eliminate duplicates Z: 20 26.765 2.140 0.655 0.584 1.000 0.737 CA 1.599 20 residues pruned to eliminate duplicates Z: 33 21.799 1.950 0.606 0.442 0.844 0.438 CA 1.548 33 residues pruned to eliminate duplicates Z: 49 29.004 2.075 0.489 0.562 0.854 0.604 CB 1.495 26 residues pruned to eliminate duplicates Z: 6 3.131 1.577 0.270 0.484 1.000 0.600 CB 0.711 6 residues pruned to eliminate duplicates Z: 14 19.505 2.239 0.459 0.615 0.846 0.769 CA 1.754 14 residues pruned to eliminate duplicates Z: 20 27.312 2.166 0.676 0.584 0.947 0.579 CA 1.680 20 residues pruned to eliminate duplicates Z: 38 22.258 1.950 0.549 0.442 0.865 0.514 CB 1.488 38 residues pruned to eliminate duplicates Z: 54 22.621 1.984 0.480 0.446 0.849 0.453 CB 1.317 56 residues pruned to eliminate duplicates Z: 6 5.105 1.786 0.747 0.270 0.800 0.400 CA 1.188 6 residues pruned to eliminate duplicates Z: 46 28.795 2.075 0.394 0.523 0.911 0.622 CB 1.592 45 residues pruned to eliminate duplicates Z: 8 3.572 1.656 0.385 0.353 0.857 0.286 CA 0.805 8 residues pruned to eliminate duplicates Z: 32 19.970 1.965 0.421 0.445 0.903 0.548 CB 1.505 32 residues pruned to eliminate duplicates Z: 29 22.088 2.037 0.396 0.501 0.929 0.571 CA 1.580 29 residues pruned to eliminate duplicates Z: 32 19.575 1.947 0.481 0.451 0.839 0.419 CA 1.528 32 residues pruned to eliminate duplicates Z: 32 18.233 1.946 0.421 0.401 0.903 0.484 CB 1.456 32 residues pruned to eliminate duplicates Z: 43 26.830 2.057 0.463 0.491 0.905 0.548 CB 1.534 42 residues pruned to eliminate duplicates Z: 12 18.233 2.112 0.607 0.744 0.909 0.455 CB 1.432 15 residues pruned to eliminate duplicates Z: 13 16.517 1.866 0.671 0.766 1.000 0.750 CB 1.208 13 residues pruned to eliminate duplicates Z: 50 32.054 2.064 0.569 0.535 0.898 0.612 CB 1.521 50 residues pruned to eliminate duplicates Z: 20 25.965 2.055 0.662 0.704 0.947 0.737 CA 1.530 18 residues pruned to eliminate duplicates Z: 12 24.714 2.122 0.590 0.856 1.000 0.727 CB 1.628 12 residues pruned to eliminate duplicates Z: 27 20.858 1.927 0.526 0.524 0.885 0.538 CB 1.536 27 residues pruned to eliminate duplicates Z: 75 32.520 2.050 0.415 0.492 0.919 0.608 CB 1.430 75 residues pruned to eliminate duplicates Z: 47 28.967 2.096 0.420 0.529 0.891 0.609 CB 1.566 47 residues pruned to eliminate duplicates Z: 21 22.610 2.011 0.504 0.700 0.900 0.700 CB 1.548 21 residues pruned to eliminate duplicates Z: 23 21.598 2.056 0.420 0.649 0.955 0.591 CB 1.438 23 residues pruned to eliminate duplicates Z: 16 15.095 2.037 0.348 0.651 0.867 0.533 CB 1.423 16 residues pruned to eliminate duplicates Z: 49 28.718 2.071 0.460 0.510 0.875 0.646 CB 1.551 49 residues pruned to eliminate duplicates Z: 50 26.953 2.048 0.458 0.514 0.918 0.551 CB 1.385 31 residues pruned to eliminate duplicates Z: 8 13.471 1.940 0.748 0.710 0.857 0.429 CB 1.447 8 residues pruned to eliminate duplicates Z: 42 22.065 2.002 0.455 0.513 0.902 0.683 CB 1.294 42 residues pruned to eliminate duplicates Z: 40 22.685 2.001 0.439 0.511 0.923 0.564 CB 1.352 40 residues pruned to eliminate duplicates Z: 81 26.063 1.961 0.355 0.438 0.863 0.550 CB 1.357 81 residues pruned to eliminate duplicates Z: 42 22.983 2.040 0.481 0.481 0.927 0.561 CB 1.307 42 residues pruned to eliminate duplicates Z: 31 16.344 1.924 0.432 0.473 0.833 0.600 CB 1.335 31 residues pruned to eliminate duplicates Z: 81 31.433 2.017 0.450 0.434 0.913 0.600 CB 1.410 81 residues pruned to eliminate duplicates Z: 42 22.485 2.042 0.348 0.496 0.951 0.634 CB 1.346 42 residues pruned to eliminate duplicates Z: 50 26.855 2.049 0.373 0.511 0.959 0.633 CB 1.407 51 residues pruned to eliminate duplicates Z: 7 3.820 1.510 -0.027 0.459 1.000 0.833 CB 1.107 7 residues pruned to eliminate duplicates Z: 67 27.716 1.998 0.380 0.468 0.879 0.621 CB 1.454 67 residues pruned to eliminate duplicates Z: 43 20.879 2.004 0.476 0.479 0.905 0.571 CB 1.230 43 residues pruned to eliminate duplicates Z: 46 21.503 1.945 0.436 0.459 0.911 0.600 CB 1.313 46 residues pruned to eliminate duplicates Z: 53 27.682 1.997 0.448 0.498 0.942 0.654 CB 1.411 53 residues pruned to eliminate duplicates Z: 45 20.866 1.951 0.343 0.473 0.932 0.659 CB 1.325 45 residues pruned to eliminate duplicates Z: 24 11.489 1.974 0.380 0.399 0.826 0.565 CB 1.184 24 residues pruned to eliminate duplicates Z: 88 31.522 1.958 0.468 0.455 0.908 0.517 CB 1.355 79 residues pruned to eliminate duplicates Z: 6 2.758 1.500 0.208 0.290 0.800 0.800 N 1.078 6 residues pruned to eliminate duplicates Z: 81 31.131 2.028 0.394 0.460 0.863 0.512 CB 1.486 81 residues pruned to eliminate duplicates Z: 17 16.576 1.961 0.442 0.458 1.000 0.688 CA 1.529 17 residues pruned to eliminate duplicates Z: 84 33.381 2.003 0.461 0.488 0.892 0.639 CB 1.421 84 residues pruned to eliminate duplicates Z: 22 12.895 1.810 0.420 0.400 0.905 0.571 CA 1.345 19 residues pruned to eliminate duplicates Z: 6 4.093 1.559 0.382 0.407 0.800 0.600 N 1.171 6 residues pruned to eliminate duplicates Z: 6 2.692 1.477 0.580 0.163 0.800 0.200 CA 0.972 6 residues pruned to eliminate duplicates Z: 21 25.751 2.165 0.499 0.777 1.000 0.850 CA 1.390 21 residues pruned to eliminate duplicates Z: 17 26.862 2.167 0.783 0.799 1.000 0.688 CA 1.338 17 residues pruned to eliminate duplicates Z: 20 31.280 2.244 0.744 0.736 0.947 0.684 CA 1.566 20 residues pruned to eliminate duplicates Z: 19 28.164 2.252 0.655 0.701 0.944 0.611 CA 1.570 19 residues pruned to eliminate duplicates Z: 19 27.638 2.223 0.709 0.742 0.944 0.667 CA 1.462 19 residues pruned to eliminate duplicates Z: 19 31.214 2.295 0.662 0.748 1.000 0.833 CA 1.546 19 residues pruned to eliminate duplicates Z: 16 32.016 2.161 0.700 0.920 1.000 0.867 CA 1.584 16 residues pruned to eliminate duplicates Z: 20 33.844 2.236 0.788 0.729 1.000 0.526 CA 1.581 20 residues pruned to eliminate duplicates Z: 15 28.561 2.194 0.568 0.896 1.000 0.500 CB 1.589 15 residues pruned to eliminate duplicates Z: 19 34.134 2.279 0.808 0.753 1.000 0.556 CA 1.558 19 residues pruned to eliminate duplicates Z: 20 34.581 2.244 0.851 0.757 1.000 0.579 CB 1.520 20 residues pruned to eliminate duplicates Z: 19 33.587 2.261 0.796 0.752 1.000 0.444 CA 1.557 19 residues pruned to eliminate duplicates Z: 23 33.118 2.058 0.957 0.730 1.000 0.682 CA 1.425 23 residues pruned to eliminate duplicates Z: 21 35.259 2.192 0.905 0.767 1.000 0.450 CA 1.490 21 residues pruned to eliminate duplicates Z: 22 35.904 2.127 1.051 0.735 1.000 0.476 CA 1.454 22 residues pruned to eliminate duplicates Z: 22 36.123 2.113 1.025 0.735 1.000 0.476 CA 1.492 21 residues pruned to eliminate duplicates Z: 16 29.374 2.118 0.940 0.897 0.933 0.400 CB 1.415 16 residues pruned to eliminate duplicates Z: 9 4.479 1.790 0.071 0.336 0.875 0.250 CB 1.129 9 residues pruned to eliminate duplicates Z: 18 11.848 1.769 0.476 0.559 0.882 0.529 CB 1.178 27 residues pruned to eliminate duplicates Z: 9 11.220 1.835 0.344 0.742 1.000 0.250 CB 1.295 9 residues pruned to eliminate duplicates Z: 6 5.224 1.980 0.265 0.358 0.800 0.600 CB 1.359 6 residues pruned to eliminate duplicates Z: 17 12.807 1.915 0.540 0.494 0.875 0.562 CB 1.249 17 residues pruned to eliminate duplicates Z: 14 14.422 1.930 0.535 0.556 1.000 0.538 CB 1.279 14 residues pruned to eliminate duplicates Z: 16 8.859 1.798 0.508 0.412 0.867 0.333 CB 1.067 16 residues pruned to eliminate duplicates Z: 13 11.040 1.998 0.318 0.438 1.000 0.500 CB 1.290 14 residues pruned to eliminate duplicates Z: 6 13.288 2.161 0.354 0.844 1.000 0.600 CB 1.511 6 residues pruned to eliminate duplicates Z: 14 11.439 1.954 0.474 0.517 0.846 0.462 CB 1.280 14 residues pruned to eliminate duplicates Z: 15 9.784 1.855 0.487 0.460 0.786 0.500 CB 1.257 15 residues pruned to eliminate duplicates Z: 13 13.636 1.936 0.738 0.542 0.917 0.583 CB 1.225 13 residues pruned to eliminate duplicates Z: 16 7.993 1.840 0.267 0.432 0.800 0.400 CB 1.187 16 residues pruned to eliminate duplicates Z: 22 22.092 1.997 0.556 0.684 0.952 0.714 CB 1.376 22 residues pruned to eliminate duplicates Z: 23 22.589 1.974 0.568 0.642 0.909 0.682 CB 1.499 23 residues pruned to eliminate duplicates Z: 25 22.877 1.960 0.594 0.632 0.958 0.625 CA 1.378 25 residues pruned to eliminate duplicates Z: 20 22.895 2.064 0.672 0.645 0.947 0.632 CA 1.402 20 residues pruned to eliminate duplicates Z: 20 27.825 2.071 0.814 0.669 0.947 0.579 CA 1.535 20 residues pruned to eliminate duplicates Z: 16 24.039 2.014 0.729 0.759 1.000 0.800 CA 1.415 17 residues pruned to eliminate duplicates Z: 15 24.374 2.031 0.736 0.769 1.000 0.643 CA 1.456 15 residues pruned to eliminate duplicates Z: 23 21.825 1.993 0.705 0.601 0.909 0.409 CB 1.368 22 residues pruned to eliminate duplicates Z: 12 22.512 2.184 0.701 0.881 1.000 0.545 CA 1.323 12 residues pruned to eliminate duplicates Z: 19 22.735 2.077 0.791 0.632 0.833 0.500 CB 1.527 19 residues pruned to eliminate duplicates Z: 20 23.010 2.032 0.806 0.634 0.895 0.421 CA 1.418 20 residues pruned to eliminate duplicates Z: 20 28.493 2.086 0.798 0.682 0.947 0.421 CA 1.556 20 residues pruned to eliminate duplicates Z: 26 22.088 1.941 0.602 0.605 0.960 0.400 CB 1.340 26 residues pruned to eliminate duplicates Z: 20 23.565 2.023 0.768 0.640 0.895 0.263 CB 1.481 20 residues pruned to eliminate duplicates Z: 23 26.252 1.983 0.912 0.636 0.909 0.409 CB 1.430 22 residues pruned to eliminate duplicates Z: 12 24.665 2.180 1.022 0.839 0.909 0.636 CA 1.386 12 residues pruned to eliminate duplicates Z: 25 19.517 1.868 0.734 0.511 0.875 0.458 CB 1.390 25 residues pruned to eliminate duplicates Z: 21 27.300 2.015 0.754 0.702 1.000 0.450 CB 1.437 21 residues pruned to eliminate duplicates Z: 18 23.578 1.954 0.743 0.750 0.941 0.706 CA 1.426 18 residues pruned to eliminate duplicates Z: 22 23.229 1.933 0.566 0.679 0.952 0.714 CA 1.491 22 residues pruned to eliminate duplicates Z: 24 19.768 1.842 0.534 0.682 0.913 0.565 CB 1.352 22 residues pruned to eliminate duplicates Z: 15 26.073 2.016 0.795 0.823 1.000 0.714 CB 1.456 15 residues pruned to eliminate duplicates Z: 19 25.354 2.062 0.573 0.761 0.944 0.778 CB 1.546 21 residues pruned to eliminate duplicates Z: 14 29.797 2.124 0.758 0.841 1.000 0.769 CA 1.651 15 residues pruned to eliminate duplicates Z: 15 23.576 2.074 0.654 0.793 1.000 0.714 CB 1.420 15 residues pruned to eliminate duplicates Z: 15 17.153 2.086 0.652 0.642 0.786 0.500 CA 1.482 15 residues pruned to eliminate duplicates Z: 17 17.958 2.033 0.714 0.577 0.750 0.500 CB 1.594 17 residues pruned to eliminate duplicates Z: 25 20.868 1.895 0.596 0.655 0.917 0.542 CB 1.330 23 residues pruned to eliminate duplicates Z: 15 26.728 2.063 0.693 0.788 1.000 0.714 CA 1.588 15 residues pruned to eliminate duplicates Z: 16 21.904 2.067 0.746 0.650 0.867 0.333 CB 1.573 16 residues pruned to eliminate duplicates Z: 23 18.757 1.930 0.604 0.667 0.864 0.545 CB 1.282 23 residues pruned to eliminate duplicates Z: 17 20.254 1.979 0.757 0.548 0.938 0.500 CA 1.481 17 residues pruned to eliminate duplicates Z: 17 18.992 2.001 0.658 0.615 0.875 0.500 CA 1.467 17 residues pruned to eliminate duplicates Z: 18 19.120 1.981 0.600 0.594 0.941 0.588 CB 1.421 18 residues pruned to eliminate duplicates Z: 18 15.352 1.947 0.534 0.536 0.882 0.588 CA 1.364 18 residues pruned to eliminate duplicates Z: 19 15.588 1.972 0.564 0.584 0.778 0.500 CB 1.413 19 residues pruned to eliminate duplicates Z: 13 12.205 1.974 0.282 0.686 0.917 0.667 CB 1.281 13 residues pruned to eliminate duplicates Z: 13 11.544 1.923 0.330 0.678 0.917 0.750 CB 1.207 13 residues pruned to eliminate duplicates Z: 15 15.577 1.813 0.617 0.584 0.929 0.714 CB 1.411 13 residues pruned to eliminate duplicates Z: 13 14.506 1.907 0.363 0.741 0.917 0.750 CB 1.416 13 residues pruned to eliminate duplicates Z: 14 14.400 1.760 0.690 0.698 0.846 0.769 CB 1.324 15 residues pruned to eliminate duplicates Z: 11 20.416 2.085 0.729 0.850 0.900 0.700 CB 1.475 11 residues pruned to eliminate duplicates Z: 14 11.555 1.745 0.554 0.637 0.846 0.615 CB 1.228 15 residues pruned to eliminate duplicates Z: 12 18.083 1.998 0.695 0.797 0.909 0.727 CB 1.365 12 residues pruned to eliminate duplicates Z: 13 12.057 1.868 0.669 0.653 0.750 0.500 CB 1.291 13 residues pruned to eliminate duplicates Z: 13 15.661 1.935 0.514 0.810 0.917 0.583 CB 1.286 13 residues pruned to eliminate duplicates Z: 14 16.086 1.870 0.787 0.664 0.846 0.615 CB 1.356 14 residues pruned to eliminate duplicates 318 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 7 D: 20 E: 7 F: 7 G: 10 H: 8 I: 62 J: 16 K: 62 L: 10 M: 21 N: 15 O: 22 P: 24 Q: 12 CC for partial structure against native data = 28.40 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.473, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.537, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.606, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.599, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.741 for dens.mod. cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.594, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.592, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.591, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.589, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2417 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 469 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 32.298 2.229 1.140 0.884 0.941 0.588 CB 1.261 B: 16 40.678 2.334 1.079 0.932 1.000 0.867 CB 1.512 17 residues pruned to eliminate duplicates C: 17 36.511 2.256 1.065 0.909 0.938 0.750 CB 1.484 18 residues pruned to eliminate duplicates D: 58 27.072 2.007 0.389 0.471 0.912 0.526 CB 1.452 E: 14 14.875 2.049 0.511 0.760 0.769 0.692 CB 1.375 F: 37 28.074 2.073 0.480 0.636 0.861 0.639 CB 1.559 G: 13 19.151 1.971 0.605 0.757 0.833 0.750 CA 1.668 13 residues pruned to eliminate duplicates H: 13 15.410 1.943 0.511 0.810 0.917 0.667 CB 1.262 13 residues pruned to eliminate duplicates I: 11 17.499 2.057 0.479 0.819 1.000 0.700 CB 1.380 15 residues pruned to eliminate duplicates J: 16 26.273 2.087 0.564 0.904 1.000 0.800 CA 1.481 K: 15 22.898 2.167 0.312 0.891 1.000 0.857 CA 1.547 15 residues pruned to eliminate duplicates L: 14 22.719 2.196 0.324 0.890 1.000 0.692 CB 1.559 15 residues pruned to eliminate duplicates M: 11 21.953 2.091 0.670 0.870 1.000 0.700 CB 1.451 11 residues pruned to eliminate duplicates N: 32 26.368 2.094 0.522 0.614 0.871 0.581 CB 1.532 32 residues pruned to eliminate duplicates O: 15 19.550 2.099 0.345 0.586 1.000 0.643 CB 1.704 13 residues pruned to eliminate duplicates P: 17 33.979 2.307 0.847 0.900 1.000 0.688 CB 1.424 17 residues pruned to eliminate duplicates Q: 12 22.188 2.130 0.569 0.754 0.909 0.545 CA 1.757 12 residues pruned to eliminate duplicates R: 72 32.285 2.004 0.536 0.473 0.930 0.634 CB 1.377 58 residues pruned to eliminate duplicates S: 9 15.905 2.234 0.338 0.851 0.875 0.750 CB 1.592 9 residues pruned to eliminate duplicates T: 6 4.679 1.761 0.068 0.413 1.000 0.800 CB 1.218 U: 9 17.150 2.053 0.800 0.834 1.000 0.500 CA 1.231 9 residues pruned to eliminate duplicates V: 14 17.536 2.057 0.387 0.625 1.000 0.692 CA 1.515 14 residues pruned to eliminate duplicates W: 16 41.240 2.330 1.087 0.917 1.000 0.667 CB 1.545 16 residues pruned to eliminate duplicates X: 15 30.478 2.148 0.674 0.892 1.000 0.929 CA 1.627 15 residues pruned to eliminate duplicates Y: 11 11.806 2.026 0.042 0.856 0.900 0.800 CB 1.450 11 residues pruned to eliminate duplicates Z: 11 27.744 2.118 0.874 0.890 0.900 0.800 CA 1.767 11 residues pruned to eliminate duplicates Z: 13 21.738 2.109 0.766 0.798 1.000 0.583 CA 1.298 Z: 38 27.104 2.089 0.506 0.554 0.973 0.730 CB 1.381 17 residues pruned to eliminate duplicates Z: 8 14.117 2.160 0.477 0.842 0.857 0.714 CA 1.453 8 residues pruned to eliminate duplicates Z: 9 24.080 2.138 0.669 0.866 1.000 0.750 CA 1.746 9 residues pruned to eliminate duplicates Z: 6 6.971 1.951 0.939 0.459 0.600 0.600 CA 1.431 Z: 12 18.249 2.125 0.555 0.757 1.000 0.909 CA 1.326 12 residues pruned to eliminate duplicates Z: 15 15.788 2.062 0.573 0.529 0.857 0.571 CB 1.475 15 residues pruned to eliminate duplicates Z: 8 10.052 1.704 0.361 0.812 1.000 0.571 CA 1.249 8 residues pruned to eliminate duplicates Z: 12 15.836 2.141 0.409 0.823 0.727 0.545 CA 1.645 12 residues pruned to eliminate duplicates Z: 8 9.136 1.889 0.577 0.582 0.857 0.571 CB 1.250 Z: 17 28.280 2.232 0.842 0.844 0.938 0.750 CB 1.365 17 residues pruned to eliminate duplicates Z: 9 16.435 2.244 0.304 0.880 0.875 0.750 CB 1.645 9 residues pruned to eliminate duplicates Z: 15 27.187 2.156 0.472 0.903 1.000 0.929 CB 1.631 15 residues pruned to eliminate duplicates Z: 12 17.397 2.059 0.472 0.796 1.000 0.727 CB 1.335 12 residues pruned to eliminate duplicates Z: 11 15.478 2.076 0.364 0.874 1.000 0.600 CB 1.259 11 residues pruned to eliminate duplicates Z: 13 18.020 2.222 0.113 0.862 1.000 0.833 CA 1.545 13 residues pruned to eliminate duplicates Z: 12 11.433 1.941 0.430 0.847 0.909 0.727 CB 1.014 Z: 9 9.563 1.880 0.552 0.426 0.875 0.500 CB 1.430 8 residues pruned to eliminate duplicates Z: 25 24.502 2.121 0.432 0.635 0.917 0.750 CB 1.583 25 residues pruned to eliminate duplicates Z: 9 9.795 1.714 0.347 0.774 1.000 0.500 CB 1.177 Z: 10 18.103 2.136 0.475 0.824 1.000 0.778 CB 1.447 10 residues pruned to eliminate duplicates Z: 10 15.497 2.118 0.121 0.849 1.000 0.889 CA 1.614 10 residues pruned to eliminate duplicates Z: 12 17.616 1.969 0.432 0.781 1.000 0.818 CB 1.470 Z: 6 9.119 1.879 0.319 0.627 1.000 0.800 CA 1.460 Z: 10 7.101 1.573 0.601 0.650 0.889 0.444 CB 0.920 10 residues pruned to eliminate duplicates Z: 11 16.377 2.148 0.634 0.773 0.900 0.600 CA 1.288 11 residues pruned to eliminate duplicates Z: 23 21.522 1.961 0.570 0.535 0.955 0.591 CB 1.509 23 residues pruned to eliminate duplicates Z: 7 5.707 1.720 0.113 0.662 0.833 0.833 CB 1.256 7 residues pruned to eliminate duplicates Z: 12 15.616 2.022 0.457 0.776 0.909 0.909 CB 1.378 12 residues pruned to eliminate duplicates Z: 15 30.250 2.179 0.737 0.904 1.000 0.786 CB 1.521 15 residues pruned to eliminate duplicates Z: 13 13.227 1.835 0.507 0.888 0.917 0.583 CB 1.085 11 residues pruned to eliminate duplicates Z: 9 8.656 1.883 0.439 0.729 0.750 0.500 CA 1.225 Z: 11 14.468 2.037 0.284 0.818 0.900 0.900 CB 1.475 11 residues pruned to eliminate duplicates Z: 18 10.254 1.954 0.155 0.408 0.882 0.588 CB 1.377 18 residues pruned to eliminate duplicates Z: 12 15.597 1.993 0.378 0.751 0.909 0.636 CB 1.506 12 residues pruned to eliminate duplicates Z: 10 20.770 2.076 0.509 0.918 1.000 0.889 CA 1.559 10 residues pruned to eliminate duplicates Z: 11 4.372 1.580 0.321 0.344 0.700 0.400 N 1.121 Z: 15 13.308 1.888 0.665 0.549 0.857 0.429 CB 1.258 15 residues pruned to eliminate duplicates Z: 12 9.934 1.934 0.239 0.430 1.000 0.727 CB 1.344 11 residues pruned to eliminate duplicates Z: 27 34.327 2.208 0.953 0.684 0.923 0.577 CB 1.428 27 residues pruned to eliminate duplicates Z: 10 18.040 1.975 0.890 0.920 1.000 0.889 CB 1.135 10 residues pruned to eliminate duplicates Z: 13 17.538 1.858 0.699 0.886 1.000 0.583 CB 1.157 13 residues pruned to eliminate duplicates Z: 10 13.590 2.051 0.296 0.800 0.889 0.778 CB 1.475 10 residues pruned to eliminate duplicates Z: 8 6.278 1.754 0.338 0.466 0.714 0.571 N 1.466 8 residues pruned to eliminate duplicates Z: 9 8.382 1.638 0.308 0.740 1.000 0.500 CB 1.115 9 residues pruned to eliminate duplicates Z: 12 23.411 1.995 0.671 0.864 1.000 0.727 CA 1.553 12 residues pruned to eliminate duplicates Z: 13 10.573 1.683 0.784 0.439 0.833 0.500 CB 1.299 13 residues pruned to eliminate duplicates Z: 16 26.559 2.126 0.730 0.877 0.933 0.733 CB 1.450 16 residues pruned to eliminate duplicates Z: 11 18.217 2.004 0.458 0.831 1.000 1.000 CA 1.481 11 residues pruned to eliminate duplicates Z: 17 33.680 2.219 1.068 0.899 0.938 0.938 CB 1.398 17 residues pruned to eliminate duplicates Z: 17 20.242 2.165 0.435 0.858 0.812 0.750 CB 1.477 17 residues pruned to eliminate duplicates Z: 10 11.379 2.058 0.006 0.905 1.000 0.778 CB 1.304 10 residues pruned to eliminate duplicates Z: 8 17.004 2.011 0.594 0.696 1.000 0.857 N 1.677 Z: 14 24.931 2.207 0.401 0.895 1.000 0.846 CA 1.603 14 residues pruned to eliminate duplicates Z: 7 16.953 2.067 1.127 0.830 0.833 0.833 N 1.420 8 residues pruned to eliminate duplicates Z: 9 13.457 1.655 0.620 0.816 1.000 0.500 CB 1.348 9 residues pruned to eliminate duplicates Z: 18 6.911 1.564 0.808 0.366 0.824 0.353 CB 0.832 Z: 23 19.569 2.002 0.565 0.615 0.955 0.591 CB 1.252 23 residues pruned to eliminate duplicates Z: 8 10.393 1.963 0.350 0.678 0.857 0.714 CB 1.468 8 residues pruned to eliminate duplicates Z: 11 17.122 2.111 0.433 0.910 0.900 0.800 CB 1.410 11 residues pruned to eliminate duplicates Z: 13 25.601 2.074 0.975 0.860 1.000 0.417 CA 1.326 13 residues pruned to eliminate duplicates Z: 12 23.200 2.145 0.807 0.842 1.000 0.727 CA 1.345 12 residues pruned to eliminate duplicates Z: 12 14.472 1.911 0.684 0.884 1.000 0.727 CB 0.980 13 residues pruned to eliminate duplicates Z: 14 7.840 1.526 0.798 0.301 0.846 0.462 CB 1.169 Z: 11 19.377 2.123 0.376 0.886 1.000 0.900 CA 1.513 11 residues pruned to eliminate duplicates Z: 11 19.169 2.120 0.643 0.716 1.000 0.900 CA 1.431 11 residues pruned to eliminate duplicates Z: 15 23.179 2.113 0.441 0.921 1.000 0.929 CB 1.432 15 residues pruned to eliminate duplicates Z: 6 5.346 1.669 0.055 0.640 1.000 0.800 N 1.191 Z: 11 18.118 2.093 0.436 0.812 0.900 0.700 CB 1.613 11 residues pruned to eliminate duplicates Z: 12 24.387 2.165 0.823 0.850 1.000 0.636 CA 1.380 12 residues pruned to eliminate duplicates Z: 17 31.708 2.248 0.842 0.903 1.000 0.750 CB 1.365 17 residues pruned to eliminate duplicates Z: 12 19.050 1.986 0.710 0.889 1.000 0.818 CB 1.218 12 residues pruned to eliminate duplicates Z: 17 33.345 2.226 1.188 0.909 0.938 0.750 CB 1.295 17 residues pruned to eliminate duplicates Z: 19 11.855 1.978 0.350 0.363 0.833 0.667 CB 1.456 19 residues pruned to eliminate duplicates Z: 16 28.533 2.275 0.833 0.891 0.933 0.667 CB 1.361 16 residues pruned to eliminate duplicates Z: 9 6.217 1.605 0.680 0.362 0.875 0.500 CB 1.080 7 residues pruned to eliminate duplicates Z: 13 9.332 1.814 0.291 0.520 0.917 0.750 CB 1.230 13 residues pruned to eliminate duplicates Z: 16 22.881 2.043 0.493 0.854 1.000 0.867 CB 1.431 14 residues pruned to eliminate duplicates Z: 14 10.163 1.905 0.219 0.430 1.000 0.615 CB 1.305 14 residues pruned to eliminate duplicates Z: 8 7.704 1.794 0.641 0.739 0.857 0.714 CA 0.931 8 residues pruned to eliminate duplicates Z: 6 5.311 1.728 0.569 0.651 0.800 0.600 N 0.952 6 residues pruned to eliminate duplicates Z: 15 21.219 2.039 0.690 0.649 1.000 0.714 CB 1.433 15 residues pruned to eliminate duplicates Z: 10 17.754 2.046 0.424 0.874 1.000 1.000 CA 1.478 11 residues pruned to eliminate duplicates Z: 7 9.931 2.172 0.352 0.796 0.667 0.667 CA 1.598 7 residues pruned to eliminate duplicates Z: 17 29.956 2.248 0.874 0.886 0.938 0.688 CB 1.368 17 residues pruned to eliminate duplicates Z: 15 13.773 1.871 0.306 0.786 0.857 0.643 CB 1.367 15 residues pruned to eliminate duplicates Z: 7 13.613 2.048 0.387 0.661 1.000 0.833 CB 1.685 7 residues pruned to eliminate duplicates Z: 6 5.789 1.761 0.607 0.777 1.000 1.000 CB 0.716 6 1.485 1.339 0.101 0.413 0.600 0.400 CA 0.822 ? Z: 12 14.787 1.902 0.682 0.848 1.000 0.818 CB 1.033 12 residues pruned to eliminate duplicates Z: 9 8.760 1.884 0.354 0.601 0.750 0.750 CA 1.470 6 residues pruned to eliminate duplicates Z: 8 16.424 2.258 0.437 0.753 1.000 1.000 CB 1.527 Z: 10 5.089 1.695 0.730 0.325 0.667 0.444 CB 1.052 10 residues pruned to eliminate duplicates Z: 12 17.622 1.980 0.374 0.855 1.000 0.727 CA 1.441 12 residues pruned to eliminate duplicates Z: 16 31.440 2.228 0.827 0.894 1.000 0.867 CB 1.431 16 residues pruned to eliminate duplicates Z: 6 6.807 1.756 0.395 0.661 1.000 0.800 CB 1.070 6 residues pruned to eliminate duplicates Z: 15 8.852 1.802 0.405 0.470 0.786 0.643 CB 1.227 8 residues pruned to eliminate duplicates Z: 6 8.496 1.839 0.752 0.689 0.800 0.800 CB 1.240 Z: 15 6.249 1.849 0.145 0.465 0.786 0.500 CB 1.040 15 residues pruned to eliminate duplicates Z: 25 29.405 2.232 0.727 0.654 0.917 0.625 CB 1.472 25 residues pruned to eliminate duplicates Z: 10 4.378 1.767 0.157 0.490 0.778 0.556 CB 0.927 Z: 16 17.529 1.916 0.747 0.855 0.867 0.467 CB 1.152 16 residues pruned to eliminate duplicates Z: 10 17.131 2.161 0.513 0.873 0.889 0.667 CA 1.431 10 residues pruned to eliminate duplicates Z: 12 17.600 1.939 0.389 0.829 1.000 0.909 CB 1.483 12 residues pruned to eliminate duplicates Z: 12 23.519 2.188 0.837 0.894 1.000 0.636 CA 1.266 13 residues pruned to eliminate duplicates Z: 7 13.052 2.181 0.303 0.849 0.833 0.833 CA 1.668 8 residues pruned to eliminate duplicates Z: 18 23.184 2.113 0.579 0.885 1.000 0.706 CB 1.217 18 residues pruned to eliminate duplicates Z: 9 13.422 2.049 0.642 0.886 0.875 0.625 CA 1.163 9 residues pruned to eliminate duplicates Z: 19 28.068 2.185 0.487 0.824 1.000 0.889 CB 1.538 14 residues pruned to eliminate duplicates Z: 12 7.716 1.499 0.237 0.554 0.909 0.636 N 1.309 Z: 17 20.776 1.961 0.488 0.868 1.000 0.562 CB 1.301 17 residues pruned to eliminate duplicates Z: 7 3.818 1.803 0.244 0.531 0.667 0.500 CB 1.011 7 residues pruned to eliminate duplicates Z: 25 25.256 2.007 0.557 0.635 0.875 0.667 CB 1.661 25 residues pruned to eliminate duplicates Z: 29 16.682 1.906 0.292 0.529 0.893 0.679 CB 1.393 29 residues pruned to eliminate duplicates Z: 8 8.881 2.024 0.157 0.596 0.857 0.714 CB 1.525 7 residues pruned to eliminate duplicates Z: 12 25.399 2.166 1.080 0.866 1.000 0.455 CA 1.245 12 residues pruned to eliminate duplicates Z: 11 15.821 1.973 0.198 0.869 1.000 0.900 CA 1.547 11 residues pruned to eliminate duplicates Z: 6 6.985 1.909 0.388 0.630 0.800 0.600 CA 1.304 7 residues pruned to eliminate duplicates Z: 28 34.818 2.172 0.953 0.683 0.963 0.741 CB 1.387 28 residues pruned to eliminate duplicates Z: 9 3.310 1.396 0.465 0.353 0.750 0.250 CB 0.894 Z: 15 23.571 2.185 0.590 0.817 0.929 0.714 CA 1.483 12 residues pruned to eliminate duplicates Z: 10 6.130 1.510 0.519 0.432 0.778 0.333 CB 1.228 Z: 6 7.388 1.716 0.870 0.487 0.800 0.800 CA 1.304 Z: 10 4.375 1.679 0.015 0.398 0.889 0.556 CB 1.072 Z: 29 23.074 1.998 0.438 0.601 0.893 0.679 CB 1.545 29 residues pruned to eliminate duplicates Z: 6 4.708 2.019 -0.123 0.603 1.000 0.800 N 1.078 Z: 9 4.292 1.682 0.111 0.470 0.875 0.875 CB 0.957 9 residues pruned to eliminate duplicates Z: 13 18.080 1.925 0.679 0.797 0.917 0.750 CA 1.358 13 residues pruned to eliminate duplicates Z: 7 2.902 1.296 0.765 0.465 0.500 0.500 N 1.074 Z: 12 16.578 1.676 1.000 0.832 1.000 0.545 CA 1.119 12 residues pruned to eliminate duplicates Z: 10 14.005 1.869 0.715 0.847 1.000 0.667 CA 1.082 10 residues pruned to eliminate duplicates Z: 16 23.839 2.004 0.649 0.861 1.000 0.867 CB 1.369 16 residues pruned to eliminate duplicates Z: 7 6.112 1.588 0.286 0.655 1.000 0.667 CB 1.058 7 residues pruned to eliminate duplicates Z: 7 5.590 1.743 0.040 0.535 0.833 0.667 CB 1.460 Z: 8 3.739 1.774 0.157 0.425 0.714 0.714 CB 1.042 7 residues pruned to eliminate duplicates Z: 6 5.878 1.569 0.465 0.669 1.000 0.800 CB 0.978 5 residues pruned to eliminate duplicates Z: 10 7.150 1.746 0.361 0.492 0.778 0.556 CB 1.300 10 residues pruned to eliminate duplicates Z: 21 11.853 1.936 0.306 0.449 0.900 0.650 CB 1.227 21 residues pruned to eliminate duplicates Z: 8 2.059 1.327 0.787 0.213 0.571 0.429 O 0.805 Z: 27 29.902 2.212 0.784 0.684 0.923 0.615 CB 1.359 35 residues pruned to eliminate duplicates Z: 11 8.502 1.605 0.653 0.558 0.900 0.700 CB 1.064 Z: 9 10.865 1.420 1.103 0.904 1.000 0.625 CA 0.916 Z: 16 22.191 1.970 0.768 0.900 1.000 0.667 CB 1.175 16 residues pruned to eliminate duplicates Z: 10 6.522 1.685 0.283 0.440 0.778 0.333 CB 1.376 10 residues pruned to eliminate duplicates Z: 6 3.205 1.791 -0.275 0.441 1.000 0.800 CB 1.174 Z: 11 18.270 1.991 0.743 0.816 0.800 0.800 CA 1.581 11 residues pruned to eliminate duplicates Z: 14 18.089 2.128 0.428 0.583 0.923 0.692 CB 1.651 14 residues pruned to eliminate duplicates Z: 10 10.613 1.903 0.266 0.833 0.889 0.778 CA 1.239 10 residues pruned to eliminate duplicates Z: 6 4.016 1.545 0.336 0.553 0.800 0.800 CA 1.034 Z: 26 23.228 2.192 0.871 0.620 0.840 0.720 CB 1.204 26 residues pruned to eliminate duplicates Z: 12 19.702 2.008 0.522 0.916 1.000 1.000 CB 1.373 12 residues pruned to eliminate duplicates Z: 9 7.870 1.809 0.103 0.848 1.000 1.000 CB 1.034 9 residues pruned to eliminate duplicates Z: 14 4.063 1.718 0.235 0.242 0.615 0.462 N 1.162 Z: 9 9.883 1.907 0.334 0.729 0.875 0.875 CB 1.278 11 residues pruned to eliminate duplicates Z: 6 8.332 1.407 0.837 0.756 1.000 0.800 CB 1.147 Z: 10 19.818 2.035 0.837 0.901 0.889 0.667 N 1.419 10 residues pruned to eliminate duplicates Z: 10 6.574 1.605 0.310 0.489 0.889 0.556 CB 1.185 6 residues pruned to eliminate duplicates Z: 6 3.361 1.440 0.257 0.507 1.000 0.400 CB 0.825 Z: 8 11.974 1.941 0.751 0.659 0.857 0.714 CA 1.341 9 residues pruned to eliminate duplicates Z: 11 13.896 2.034 0.579 0.701 0.800 0.600 CA 1.424 11 residues pruned to eliminate duplicates Z: 7 11.523 2.011 0.791 0.646 0.833 0.500 CB 1.367 7 residues pruned to eliminate duplicates Z: 9 8.087 1.420 0.890 0.830 1.000 0.750 CA 0.801 9 residues pruned to eliminate duplicates Z: 20 20.341 1.938 0.475 0.732 0.947 0.684 CB 1.398 20 residues pruned to eliminate duplicates Z: 8 12.954 1.942 0.438 0.814 1.000 0.857 CB 1.334 8 residues pruned to eliminate duplicates Z: 36 17.854 1.935 0.410 0.393 0.943 0.514 CB 1.314 36 residues pruned to eliminate duplicates 6 1.973 1.322 0.501 0.334 0.600 0.400 C 0.889 ? Z: 15 5.921 1.631 0.324 0.272 0.857 0.500 CB 1.107 8 residues pruned to eliminate duplicates Z: 7 7.141 1.780 0.453 0.497 0.833 0.667 CA 1.357 7 residues pruned to eliminate duplicates Z: 8 13.429 2.279 0.326 0.591 0.857 0.429 CA 1.797 8 residues pruned to eliminate duplicates Z: 17 36.785 2.238 0.805 0.935 1.000 0.812 CB 1.586 17 residues pruned to eliminate duplicates Z: 12 17.194 1.932 0.486 0.812 0.909 0.818 CA 1.515 12 residues pruned to eliminate duplicates Z: 11 14.025 2.026 0.213 0.795 1.000 0.900 CB 1.393 11 residues pruned to eliminate duplicates Z: 11 18.579 1.951 0.523 0.858 1.000 0.600 CB 1.456 11 residues pruned to eliminate duplicates Z: 20 8.858 1.862 0.206 0.402 0.842 0.474 CB 1.191 20 residues pruned to eliminate duplicates Z: 11 20.146 2.083 0.739 0.807 1.000 0.500 CB 1.345 11 residues pruned to eliminate duplicates Z: 22 19.855 1.917 0.490 0.659 0.952 0.619 CB 1.375 22 residues pruned to eliminate duplicates Z: 6 7.633 1.348 0.924 0.836 1.000 1.000 N 0.985 6 residues pruned to eliminate duplicates Z: 12 15.656 1.955 0.473 0.786 0.909 0.727 CB 1.402 12 residues pruned to eliminate duplicates Z: 11 8.427 1.841 0.249 0.484 1.000 0.700 CB 1.177 11 residues pruned to eliminate duplicates Z: 10 9.001 1.843 0.068 0.581 1.000 0.444 CB 1.410 10 residues pruned to eliminate duplicates Z: 12 14.769 1.933 0.205 0.818 0.909 0.818 CB 1.595 12 residues pruned to eliminate duplicates Z: 12 8.079 1.809 0.332 0.455 0.818 0.636 CB 1.293 12 residues pruned to eliminate duplicates Z: 7 7.982 1.900 0.125 0.651 1.000 0.833 CB 1.325 7 residues pruned to eliminate duplicates Z: 14 10.001 1.978 0.099 0.489 0.846 0.538 CA 1.525 14 residues pruned to eliminate duplicates Z: 31 16.067 1.932 0.444 0.380 0.800 0.433 CA 1.492 31 residues pruned to eliminate duplicates Z: 12 11.740 1.752 0.648 0.562 0.818 0.727 CA 1.410 12 residues pruned to eliminate duplicates Z: 6 3.558 2.066 -0.362 0.779 1.000 0.800 CB 0.944 Z: 9 9.325 1.789 0.609 0.494 1.000 0.750 CB 1.152 9 residues pruned to eliminate duplicates Z: 11 15.797 1.982 0.874 0.926 1.000 0.800 CB 0.943 11 residues pruned to eliminate duplicates Z: 16 10.277 1.741 0.541 0.446 0.733 0.533 CA 1.426 16 residues pruned to eliminate duplicates Z: 17 9.935 1.780 0.268 0.444 0.875 0.562 CA 1.332 17 residues pruned to eliminate duplicates Z: 9 9.597 1.675 0.438 0.811 1.000 0.625 CB 1.074 9 residues pruned to eliminate duplicates Z: 12 8.657 1.955 0.341 0.438 0.818 0.636 CB 1.298 12 residues pruned to eliminate duplicates Z: 10 5.226 1.447 0.619 0.338 0.778 0.333 CB 1.141 Z: 19 13.253 1.889 0.481 0.561 0.889 0.778 CB 1.183 19 residues pruned to eliminate duplicates Z: 25 6.764 1.635 0.347 0.309 0.750 0.375 CB 1.033 Z: 8 9.842 1.799 0.152 0.779 1.000 1.000 CA 1.404 8 residues pruned to eliminate duplicates Z: 8 9.329 1.991 0.112 0.544 1.000 0.571 CB 1.526 8 residues pruned to eliminate duplicates Z: 14 18.794 2.145 0.302 0.918 1.000 1.000 CA 1.317 14 residues pruned to eliminate duplicates Z: 11 5.141 1.584 -0.021 0.555 0.900 0.600 CB 1.105 6 residues pruned to eliminate duplicates Z: 7 8.069 1.459 0.553 0.886 1.000 0.833 CA 1.049 7 residues pruned to eliminate duplicates Z: 10 7.802 1.909 0.074 0.685 0.778 0.556 CB 1.376 10 residues pruned to eliminate duplicates Z: 12 7.409 1.660 1.067 0.258 0.727 0.273 CB 1.181 11 residues pruned to eliminate duplicates Z: 8 3.587 1.470 0.771 0.207 0.714 0.286 CB 1.031 Z: 10 4.712 1.695 0.496 0.210 0.778 0.333 CB 1.122 Z: 8 17.674 2.198 0.547 0.722 1.000 0.857 CB 1.607 8 residues pruned to eliminate duplicates Z: 9 3.907 1.406 0.870 0.449 0.625 0.500 N 0.886 8 residues pruned to eliminate duplicates Z: 6 3.411 1.510 0.136 0.601 0.800 0.800 N 1.009 Z: 16 21.866 2.037 0.698 0.803 1.000 0.667 CB 1.252 16 residues pruned to eliminate duplicates Z: 16 29.799 2.209 0.549 0.927 1.000 0.933 CA 1.576 16 residues pruned to eliminate duplicates Z: 6 4.416 1.458 0.598 0.596 0.800 0.600 N 0.967 Z: 12 5.281 1.639 0.318 0.381 0.727 0.455 CB 1.150 12 residues pruned to eliminate duplicates Z: 7 2.647 1.415 0.332 0.242 0.833 0.500 CA 0.926 Z: 15 15.849 2.059 0.617 0.593 0.786 0.714 CA 1.481 15 residues pruned to eliminate duplicates Z: 9 9.256 1.958 0.192 0.659 0.875 0.875 CB 1.383 9 residues pruned to eliminate duplicates Z: 14 22.710 1.966 0.893 0.818 1.000 0.538 CB 1.284 14 residues pruned to eliminate duplicates Z: 7 5.302 1.830 -0.009 0.371 1.000 0.333 CB 1.371 7 residues pruned to eliminate duplicates Z: 13 7.719 1.608 0.678 0.302 0.833 0.417 N 1.236 13 residues pruned to eliminate duplicates Z: 20 23.892 2.018 0.633 0.644 1.000 0.632 CB 1.455 19 residues pruned to eliminate duplicates Z: 11 6.338 1.625 0.806 0.366 0.800 0.300 CB 0.985 Z: 9 23.672 2.206 0.923 0.898 0.875 0.625 CB 1.613 10 residues pruned to eliminate duplicates Z: 6 2.300 1.498 0.207 0.385 0.800 0.800 CB 0.803 Z: 13 14.822 1.950 0.625 0.838 1.000 0.750 CA 1.010 13 residues pruned to eliminate duplicates Z: 14 28.464 2.111 0.943 0.853 1.000 0.769 CA 1.422 14 residues pruned to eliminate duplicates Z: 9 18.438 2.137 0.610 0.869 0.875 0.500 CB 1.582 9 residues pruned to eliminate duplicates Z: 24 8.439 1.818 0.286 0.393 0.826 0.652 CB 1.021 24 residues pruned to eliminate duplicates 6 1.973 1.477 0.138 0.384 0.800 0.400 CB 0.742 ? Z: 8 2.270 1.245 0.349 0.607 0.857 0.571 CB 0.539 Z: 23 19.871 1.948 0.526 0.652 0.955 0.636 CB 1.296 23 residues pruned to eliminate duplicates Z: 29 19.176 2.036 0.432 0.453 0.929 0.536 CB 1.404 29 residues pruned to eliminate duplicates Z: 9 6.572 1.528 0.786 0.597 1.000 0.625 CB 0.776 8 residues pruned to eliminate duplicates Z: 11 6.985 1.793 0.299 0.547 0.800 0.700 CA 1.132 11 residues pruned to eliminate duplicates Z: 11 6.595 1.510 0.521 0.366 0.900 0.700 N 1.166 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.855 1.533 0.619 0.445 1.000 0.600 CA 1.115 6 residues pruned to eliminate duplicates Z: 10 8.314 1.867 0.286 0.504 0.889 0.667 CB 1.294 10 residues pruned to eliminate duplicates Z: 6 5.936 1.740 0.502 0.347 1.000 0.400 CA 1.199 6 residues pruned to eliminate duplicates Z: 6 4.664 1.593 0.124 0.442 1.000 0.600 CB 1.237 Z: 6 7.299 1.678 0.442 0.587 1.000 0.800 N 1.241 6 1.570 1.309 0.414 0.296 0.800 0.600 CB 0.595 ? Z: 6 5.077 1.599 0.510 0.378 0.800 0.400 O 1.339 6 residues pruned to eliminate duplicates Z: 11 7.689 1.659 0.642 0.434 0.800 0.500 N 1.195 8 residues pruned to eliminate duplicates Z: 8 16.500 2.179 0.623 0.878 0.857 0.857 CB 1.493 8 residues pruned to eliminate duplicates Z: 13 13.338 1.837 0.914 0.561 0.833 0.583 CB 1.239 13 residues pruned to eliminate duplicates Z: 11 12.177 1.931 0.620 0.712 0.900 0.800 CB 1.129 11 residues pruned to eliminate duplicates Z: 21 14.303 1.906 0.639 0.569 0.850 0.600 CB 1.127 21 residues pruned to eliminate duplicates Z: 12 13.139 1.955 0.496 0.861 1.000 0.727 CB 0.995 12 residues pruned to eliminate duplicates Z: 15 13.088 1.922 0.519 0.567 0.786 0.429 CB 1.428 15 residues pruned to eliminate duplicates Z: 18 12.069 1.961 0.188 0.532 0.941 0.412 CB 1.294 18 residues pruned to eliminate duplicates Z: 19 15.689 1.946 0.439 0.581 0.889 0.444 CB 1.374 20 residues pruned to eliminate duplicates Z: 8 13.686 2.095 0.489 0.718 1.000 0.286 CB 1.360 8 residues pruned to eliminate duplicates Z: 11 10.247 1.846 0.307 0.516 1.000 0.400 CB 1.322 11 residues pruned to eliminate duplicates Z: 8 9.971 2.061 0.327 0.569 0.857 0.286 CB 1.504 8 residues pruned to eliminate duplicates Z: 10 10.939 1.876 0.645 0.590 0.889 0.667 CB 1.219 10 residues pruned to eliminate duplicates Z: 11 11.347 1.748 0.675 0.617 0.900 0.400 CB 1.219 11 residues pruned to eliminate duplicates Z: 6 6.023 1.817 0.732 0.623 0.800 0.600 CB 0.953 6 residues pruned to eliminate duplicates Z: 27 35.059 2.257 0.939 0.710 0.923 0.615 CB 1.406 27 residues pruned to eliminate duplicates Z: 6 6.287 1.684 0.418 0.395 1.000 0.400 N 1.315 Z: 18 39.854 2.368 1.115 0.797 1.000 0.529 CB 1.488 18 residues pruned to eliminate duplicates Z: 20 30.853 2.102 0.840 0.762 1.000 0.789 CB 1.450 20 residues pruned to eliminate duplicates Z: 27 35.603 2.261 0.874 0.692 0.962 0.808 CB 1.438 27 residues pruned to eliminate duplicates Z: 27 30.612 2.237 0.785 0.637 0.962 0.462 CB 1.375 27 residues pruned to eliminate duplicates Z: 27 35.456 2.248 0.828 0.739 0.962 0.692 CB 1.420 27 residues pruned to eliminate duplicates Z: 25 40.363 2.317 0.950 0.746 0.958 0.875 CB 1.526 25 residues pruned to eliminate duplicates Z: 27 35.280 2.227 0.851 0.666 1.000 0.692 CB 1.440 27 residues pruned to eliminate duplicates Z: 15 46.827 2.392 1.227 0.939 1.000 0.786 CA 1.632 16 residues pruned to eliminate duplicates Z: 17 33.131 2.282 1.150 0.892 0.938 0.562 CB 1.294 17 residues pruned to eliminate duplicates Z: 25 38.492 2.298 0.892 0.697 0.958 0.750 CB 1.576 25 residues pruned to eliminate duplicates Z: 17 34.607 2.293 1.127 0.888 0.938 0.750 CB 1.363 17 residues pruned to eliminate duplicates Z: 29 33.670 2.188 0.821 0.655 0.964 0.714 CB 1.434 29 residues pruned to eliminate duplicates Z: 28 34.344 2.216 0.781 0.660 0.963 0.333 CB 1.500 28 residues pruned to eliminate duplicates Z: 26 35.291 2.312 0.717 0.717 1.000 0.760 CB 1.461 26 residues pruned to eliminate duplicates Z: 30 30.643 2.110 0.743 0.663 0.931 0.586 CB 1.429 36 residues pruned to eliminate duplicates Z: 26 40.520 2.284 0.899 0.719 0.960 0.720 CA 1.596 26 residues pruned to eliminate duplicates Z: 28 39.359 2.224 0.911 0.720 0.963 0.704 CB 1.517 28 residues pruned to eliminate duplicates Z: 28 34.284 2.211 0.885 0.681 0.926 0.593 CB 1.447 28 residues pruned to eliminate duplicates Z: 52 49.166 2.208 0.606 0.667 0.980 0.686 CB 1.697 69 residues pruned to eliminate duplicates Z: 6 4.056 1.710 0.132 0.343 0.800 0.800 O 1.390 6 residues pruned to eliminate duplicates Z: 35 32.969 2.189 0.388 0.636 0.971 0.676 CB 1.688 35 residues pruned to eliminate duplicates Z: 23 32.163 2.198 0.518 0.673 0.955 0.818 CB 1.837 23 residues pruned to eliminate duplicates Z: 53 41.453 2.178 0.599 0.626 0.923 0.596 CB 1.588 53 residues pruned to eliminate duplicates Z: 34 33.400 2.172 0.432 0.654 0.939 0.788 CA 1.723 34 residues pruned to eliminate duplicates Z: 37 33.756 2.123 0.495 0.611 0.944 0.778 CA 1.691 37 residues pruned to eliminate duplicates Z: 33 24.792 2.002 0.510 0.544 0.875 0.594 CA 1.588 33 residues pruned to eliminate duplicates Z: 29 25.618 2.082 0.485 0.522 0.929 0.643 CB 1.650 29 residues pruned to eliminate duplicates Z: 33 24.845 1.974 0.482 0.542 0.906 0.594 CB 1.590 33 residues pruned to eliminate duplicates Z: 28 24.138 2.102 0.493 0.537 0.889 0.630 CB 1.606 28 residues pruned to eliminate duplicates Z: 25 27.203 2.129 0.472 0.629 0.917 0.708 CB 1.712 25 residues pruned to eliminate duplicates Z: 26 25.662 2.140 0.361 0.634 0.920 0.640 CB 1.691 26 residues pruned to eliminate duplicates Z: 35 23.599 1.993 0.460 0.456 0.941 0.559 CB 1.545 35 residues pruned to eliminate duplicates Z: 37 28.307 1.987 0.655 0.547 0.861 0.639 CB 1.591 37 residues pruned to eliminate duplicates Z: 33 22.293 2.029 0.448 0.490 0.875 0.688 CB 1.548 33 residues pruned to eliminate duplicates Z: 11 3.860 1.792 0.179 0.275 0.600 0.500 N 1.242 11 residues pruned to eliminate duplicates 7 1.995 1.829 0.009 0.276 0.500 0.500 CB 1.138 ? Z: 50 34.660 2.104 0.561 0.548 0.918 0.714 CB 1.566 50 residues pruned to eliminate duplicates Z: 37 29.281 2.076 0.461 0.607 0.861 0.750 CA 1.688 37 residues pruned to eliminate duplicates Z: 42 28.244 1.977 0.440 0.594 0.902 0.732 CB 1.571 42 residues pruned to eliminate duplicates Z: 45 30.168 2.010 0.391 0.585 0.932 0.659 CA 1.609 44 residues pruned to eliminate duplicates Z: 9 19.104 2.200 0.441 0.875 1.000 0.750 CA 1.550 10 residues pruned to eliminate duplicates Z: 11 21.293 2.105 0.792 0.806 0.900 0.500 CB 1.518 10 residues pruned to eliminate duplicates Z: 10 20.920 2.173 0.651 0.910 0.889 0.778 CB 1.551 10 residues pruned to eliminate duplicates Z: 47 31.516 1.976 0.497 0.530 0.935 0.674 CB 1.631 47 residues pruned to eliminate duplicates Z: 11 23.601 2.098 0.819 0.784 1.000 0.600 CB 1.523 11 residues pruned to eliminate duplicates Z: 11 15.815 2.087 0.221 0.883 0.900 0.800 CB 1.577 11 residues pruned to eliminate duplicates Z: 12 17.986 1.898 0.646 0.749 0.909 0.455 CB 1.529 12 residues pruned to eliminate duplicates Z: 13 18.584 2.019 0.539 0.730 0.917 0.750 CB 1.530 13 residues pruned to eliminate duplicates Z: 16 3.336 1.430 0.459 0.250 0.667 0.400 CB 0.826 Z: 7 2.175 1.196 0.484 0.243 1.000 0.167 CB 0.673 5 residues pruned to eliminate duplicates Z: 6 4.923 1.540 0.733 0.373 0.800 0.600 CB 1.181 6 residues pruned to eliminate duplicates Z: 7 3.537 1.443 0.742 0.194 1.000 0.167 CB 0.828 7 residues pruned to eliminate duplicates Z: 21 23.680 2.058 0.647 0.597 0.950 0.650 CA 1.499 21 residues pruned to eliminate duplicates Z: 43 23.265 2.014 0.454 0.510 0.905 0.667 CB 1.341 43 residues pruned to eliminate duplicates Z: 36 19.797 1.886 0.484 0.593 0.886 0.743 CB 1.234 36 residues pruned to eliminate duplicates Z: 46 24.643 1.918 0.536 0.502 0.933 0.667 CB 1.334 46 residues pruned to eliminate duplicates Z: 41 24.627 1.986 0.533 0.523 0.950 0.625 CB 1.316 41 residues pruned to eliminate duplicates Z: 33 24.107 2.056 0.557 0.589 0.938 0.594 CB 1.304 33 residues pruned to eliminate duplicates Z: 44 35.258 2.063 0.604 0.663 0.953 0.744 CB 1.465 61 residues pruned to eliminate duplicates Z: 11 22.990 1.999 0.736 0.887 1.000 0.900 CB 1.511 11 residues pruned to eliminate duplicates Z: 40 22.694 1.952 0.451 0.530 0.897 0.718 CB 1.388 40 residues pruned to eliminate duplicates Z: 40 24.858 2.062 0.443 0.525 0.949 0.769 CB 1.376 40 residues pruned to eliminate duplicates Z: 41 28.440 2.043 0.488 0.537 1.000 0.725 CB 1.426 41 residues pruned to eliminate duplicates Z: 42 24.517 1.997 0.451 0.555 0.927 0.756 CB 1.351 42 residues pruned to eliminate duplicates Z: 61 32.067 2.038 0.494 0.486 0.933 0.633 CB 1.477 61 residues pruned to eliminate duplicates Z: 33 25.139 2.043 0.542 0.565 0.969 0.719 CB 1.367 33 residues pruned to eliminate duplicates Z: 42 24.242 2.030 0.423 0.510 0.951 0.683 CB 1.365 42 residues pruned to eliminate duplicates Z: 64 31.409 2.000 0.568 0.513 0.889 0.619 CB 1.402 64 residues pruned to eliminate duplicates Z: 74 32.967 1.986 0.603 0.433 0.918 0.589 CB 1.415 74 residues pruned to eliminate duplicates Z: 58 25.188 1.997 0.461 0.412 0.930 0.596 CB 1.349 58 residues pruned to eliminate duplicates Z: 43 21.126 2.035 0.373 0.474 0.905 0.548 CB 1.325 43 residues pruned to eliminate duplicates Z: 45 26.246 1.999 0.476 0.521 0.955 0.659 CB 1.376 45 residues pruned to eliminate duplicates Z: 35 21.352 2.006 0.433 0.529 0.941 0.765 CB 1.316 35 residues pruned to eliminate duplicates Z: 34 22.878 2.081 0.429 0.508 0.970 0.697 CB 1.369 34 residues pruned to eliminate duplicates Z: 43 26.035 2.034 0.499 0.542 0.952 0.762 CB 1.327 43 residues pruned to eliminate duplicates Z: 62 28.976 2.046 0.461 0.455 0.918 0.607 CB 1.417 62 residues pruned to eliminate duplicates Z: 43 22.023 2.023 0.446 0.473 0.929 0.643 CB 1.286 43 residues pruned to eliminate duplicates Z: 48 30.091 2.087 0.483 0.536 0.979 0.681 CB 1.399 48 residues pruned to eliminate duplicates Z: 41 23.491 2.053 0.372 0.512 0.950 0.725 CB 1.371 41 residues pruned to eliminate duplicates Z: 33 20.028 2.074 0.323 0.540 0.938 0.656 CB 1.324 33 residues pruned to eliminate duplicates Z: 33 20.125 2.049 0.356 0.437 0.969 0.688 CB 1.412 33 residues pruned to eliminate duplicates Z: 40 27.482 2.091 0.535 0.520 0.974 0.744 CB 1.378 40 residues pruned to eliminate duplicates Z: 46 22.840 1.999 0.434 0.496 0.911 0.667 CB 1.309 46 residues pruned to eliminate duplicates Z: 35 21.697 2.015 0.616 0.511 0.912 0.676 CB 1.240 35 residues pruned to eliminate duplicates Z: 42 26.856 2.052 0.517 0.507 0.976 0.683 CB 1.372 42 residues pruned to eliminate duplicates Z: 25 17.247 1.990 0.442 0.447 1.000 0.625 CB 1.296 25 residues pruned to eliminate duplicates Z: 15 19.055 2.112 0.469 0.595 0.929 0.786 CB 1.615 15 residues pruned to eliminate duplicates Z: 15 15.016 2.095 0.401 0.488 0.857 0.500 CB 1.614 15 residues pruned to eliminate duplicates Z: 14 18.905 2.072 0.671 0.573 0.923 0.692 CB 1.529 14 residues pruned to eliminate duplicates Z: 19 16.570 1.952 0.461 0.513 0.944 0.611 CB 1.431 19 residues pruned to eliminate duplicates Z: 13 15.643 2.155 0.371 0.580 0.917 0.667 CB 1.544 13 residues pruned to eliminate duplicates Z: 42 23.987 1.990 0.403 0.567 0.927 0.683 CB 1.357 42 residues pruned to eliminate duplicates Z: 16 12.721 2.002 0.278 0.536 0.867 0.600 CB 1.430 16 residues pruned to eliminate duplicates Z: 19 15.109 1.934 0.451 0.483 0.889 0.722 CB 1.452 19 residues pruned to eliminate duplicates Z: 14 19.291 2.139 0.401 0.595 1.000 0.615 CB 1.630 14 residues pruned to eliminate duplicates Z: 16 17.544 2.119 0.413 0.549 0.933 0.533 CB 1.545 16 residues pruned to eliminate duplicates Z: 41 15.944 1.868 0.403 0.348 0.850 0.475 CB 1.335 41 residues pruned to eliminate duplicates Z: 10 7.997 1.999 0.252 0.472 0.778 0.556 CA 1.409 10 residues pruned to eliminate duplicates Z: 31 19.163 1.927 0.551 0.465 0.833 0.667 CB 1.455 31 residues pruned to eliminate duplicates Z: 26 24.670 2.032 0.590 0.562 0.960 0.640 CA 1.497 26 residues pruned to eliminate duplicates Z: 36 20.574 1.940 0.561 0.421 0.857 0.600 CB 1.455 36 residues pruned to eliminate duplicates Z: 20 17.751 1.997 0.293 0.496 0.947 0.632 CA 1.672 20 residues pruned to eliminate duplicates Z: 28 18.602 1.974 0.467 0.495 0.889 0.556 CB 1.398 28 residues pruned to eliminate duplicates Z: 31 20.777 1.966 0.369 0.484 0.933 0.667 CB 1.534 31 residues pruned to eliminate duplicates Z: 31 23.830 2.027 0.417 0.570 0.933 0.633 CB 1.517 31 residues pruned to eliminate duplicates Z: 35 25.225 2.028 0.433 0.548 0.941 0.706 CB 1.511 35 residues pruned to eliminate duplicates Z: 42 25.505 2.018 0.377 0.548 0.951 0.634 CB 1.437 42 residues pruned to eliminate duplicates Z: 52 24.752 1.951 0.479 0.447 0.863 0.549 CB 1.471 52 residues pruned to eliminate duplicates Z: 42 18.981 1.976 0.403 0.430 0.927 0.683 CB 1.240 42 residues pruned to eliminate duplicates Z: 21 19.239 1.979 0.474 0.646 0.950 0.650 CB 1.354 21 residues pruned to eliminate duplicates Z: 24 18.559 1.996 0.458 0.594 0.957 0.739 CB 1.271 24 residues pruned to eliminate duplicates Z: 41 24.199 2.051 0.481 0.527 0.950 0.700 CB 1.290 41 residues pruned to eliminate duplicates Z: 43 21.203 1.990 0.323 0.465 0.905 0.595 CB 1.423 43 residues pruned to eliminate duplicates Z: 49 27.690 2.059 0.451 0.511 0.958 0.667 CB 1.381 49 residues pruned to eliminate duplicates Z: 44 25.575 2.013 0.435 0.521 0.953 0.674 CB 1.387 44 residues pruned to eliminate duplicates Z: 51 26.486 1.993 0.382 0.546 0.960 0.700 CB 1.354 51 residues pruned to eliminate duplicates Z: 36 19.764 1.983 0.443 0.434 0.943 0.657 CB 1.326 36 residues pruned to eliminate duplicates Z: 19 13.936 1.897 0.435 0.409 0.944 0.611 CB 1.407 Z: 18 24.347 2.033 0.624 0.765 1.000 0.765 CA 1.414 18 residues pruned to eliminate duplicates Z: 21 29.016 2.167 0.655 0.718 0.950 0.650 CA 1.564 21 residues pruned to eliminate duplicates Z: 20 28.832 2.182 0.659 0.706 0.947 0.684 CB 1.600 20 residues pruned to eliminate duplicates Z: 20 29.901 2.186 0.744 0.725 0.947 0.632 CB 1.551 20 residues pruned to eliminate duplicates Z: 20 35.179 2.232 0.728 0.791 1.000 0.737 CA 1.621 20 residues pruned to eliminate duplicates Z: 19 31.606 2.173 0.801 0.718 0.944 0.722 CA 1.655 19 residues pruned to eliminate duplicates Z: 18 29.879 2.248 0.708 0.676 0.941 0.588 CA 1.706 18 residues pruned to eliminate duplicates Z: 19 33.119 2.269 0.706 0.772 1.000 0.778 CA 1.586 19 residues pruned to eliminate duplicates Z: 19 32.310 2.262 0.749 0.673 1.000 0.444 CB 1.641 19 residues pruned to eliminate duplicates Z: 18 35.545 2.260 0.847 0.789 1.000 0.706 CB 1.602 18 residues pruned to eliminate duplicates Z: 20 35.391 2.209 0.799 0.774 1.000 0.632 CA 1.604 20 residues pruned to eliminate duplicates Z: 17 28.244 2.050 0.916 0.885 0.938 0.812 CB 1.384 15 residues pruned to eliminate duplicates Z: 17 26.722 2.053 0.928 0.875 0.875 0.562 CB 1.403 17 residues pruned to eliminate duplicates Z: 16 31.794 2.121 0.956 0.899 0.933 0.533 CB 1.515 17 residues pruned to eliminate duplicates Z: 16 29.423 2.120 0.911 0.878 0.933 0.400 CB 1.457 16 residues pruned to eliminate duplicates Z: 9 4.845 1.527 0.903 0.622 0.625 0.375 CB 0.841 9 residues pruned to eliminate duplicates Z: 9 5.752 1.576 0.608 0.385 0.750 0.500 N 1.210 9 residues pruned to eliminate duplicates Z: 6 4.825 1.866 0.424 0.333 0.800 0.600 CB 1.218 6 residues pruned to eliminate duplicates Z: 10 5.556 1.688 0.368 0.261 0.889 0.444 N 1.184 10 residues pruned to eliminate duplicates Z: 17 11.365 1.800 0.570 0.498 0.812 0.625 CB 1.240 16 residues pruned to eliminate duplicates Z: 9 14.172 1.680 0.671 0.825 1.000 0.625 CB 1.347 9 residues pruned to eliminate duplicates Z: 19 10.905 1.691 0.747 0.446 0.889 0.611 CB 1.034 18 residues pruned to eliminate duplicates Z: 8 13.874 1.813 0.679 0.791 1.000 0.429 CB 1.334 8 residues pruned to eliminate duplicates Z: 13 10.857 1.962 0.431 0.556 0.917 0.667 CB 1.154 13 residues pruned to eliminate duplicates Z: 13 11.704 1.901 0.611 0.537 0.917 0.583 CB 1.161 15 residues pruned to eliminate duplicates Z: 16 25.961 2.013 0.732 0.756 1.000 0.667 CA 1.531 16 residues pruned to eliminate duplicates Z: 21 22.215 2.039 0.576 0.628 0.950 0.450 CB 1.443 36 residues pruned to eliminate duplicates Z: 13 24.934 2.080 1.178 0.851 1.000 0.750 CA 1.177 13 residues pruned to eliminate duplicates Z: 22 28.717 2.036 0.884 0.671 1.000 0.571 CB 1.395 19 residues pruned to eliminate duplicates Z: 12 25.581 2.171 1.064 0.866 1.000 0.818 CA 1.260 15 residues pruned to eliminate duplicates Z: 12 23.471 2.186 0.940 0.845 0.909 0.636 CA 1.365 12 residues pruned to eliminate duplicates Z: 21 28.427 2.082 0.753 0.675 1.000 0.450 CB 1.482 28 residues pruned to eliminate duplicates Z: 13 26.141 2.124 1.097 0.839 0.917 0.250 CA 1.380 12 residues pruned to eliminate duplicates Z: 12 24.898 2.174 0.929 0.886 1.000 0.364 CA 1.291 12 residues pruned to eliminate duplicates Z: 21 29.008 2.014 1.059 0.624 0.950 0.400 CA 1.464 21 residues pruned to eliminate duplicates Z: 21 26.203 1.997 0.854 0.655 0.950 0.400 CB 1.442 21 residues pruned to eliminate duplicates Z: 20 21.112 2.015 0.822 0.604 0.842 0.316 CA 1.419 20 residues pruned to eliminate duplicates Z: 20 23.957 2.093 0.758 0.657 0.895 0.474 CA 1.442 20 residues pruned to eliminate duplicates Z: 20 28.841 2.101 0.802 0.645 1.000 0.632 CA 1.526 20 residues pruned to eliminate duplicates Z: 21 21.758 2.026 0.679 0.710 0.800 0.800 CB 1.477 39 residues pruned to eliminate duplicates Z: 16 23.722 2.063 0.506 0.864 1.000 0.867 CB 1.445 16 residues pruned to eliminate duplicates Z: 21 24.809 2.043 0.602 0.690 0.950 0.650 CB 1.500 20 residues pruned to eliminate duplicates Z: 16 24.843 2.072 0.606 0.845 1.000 0.867 CB 1.433 16 residues pruned to eliminate duplicates Z: 16 23.023 2.065 0.525 0.845 1.000 0.800 CB 1.403 16 residues pruned to eliminate duplicates Z: 16 25.787 2.069 0.705 0.818 1.000 0.600 CB 1.431 16 residues pruned to eliminate duplicates Z: 16 25.095 2.116 0.735 0.784 0.933 0.600 CB 1.472 16 residues pruned to eliminate duplicates Z: 16 19.756 2.039 0.558 0.632 1.000 0.667 CB 1.419 17 residues pruned to eliminate duplicates Z: 15 23.059 2.100 0.731 0.832 0.929 0.571 CB 1.371 15 residues pruned to eliminate duplicates Z: 20 16.157 1.877 0.516 0.591 0.947 0.579 CB 1.260 20 residues pruned to eliminate duplicates Z: 21 15.498 1.916 0.530 0.506 0.900 0.400 CB 1.305 16 residues pruned to eliminate duplicates Z: 15 22.668 2.086 0.730 0.809 0.929 0.714 CB 1.382 15 residues pruned to eliminate duplicates Z: 20 16.253 2.019 0.571 0.487 0.842 0.421 CB 1.414 21 residues pruned to eliminate duplicates Z: 14 21.287 2.132 0.769 0.768 0.923 0.462 CB 1.337 14 residues pruned to eliminate duplicates Z: 16 18.534 2.102 0.460 0.693 0.933 0.400 CB 1.401 16 residues pruned to eliminate duplicates Z: 17 17.800 2.059 0.557 0.549 0.875 0.562 CB 1.512 17 residues pruned to eliminate duplicates Z: 16 18.868 2.057 0.621 0.635 0.933 0.600 CA 1.379 16 residues pruned to eliminate duplicates Z: 20 16.578 1.826 0.708 0.686 0.895 0.526 CB 1.150 20 residues pruned to eliminate duplicates Z: 15 17.868 2.064 0.533 0.658 1.000 0.714 CB 1.303 15 residues pruned to eliminate duplicates Z: 27 13.771 1.819 0.356 0.586 0.885 0.615 CB 1.140 27 residues pruned to eliminate duplicates 6 1.099 1.518 0.132 0.461 0.800 0.400 CB 0.372 ? Z: 6 4.330 1.746 0.403 0.425 1.000 0.400 CB 0.854 5 residues pruned to eliminate duplicates Z: 11 18.865 2.022 0.347 0.823 1.000 0.600 CA 1.655 10 residues pruned to eliminate duplicates Z: 12 18.201 1.942 0.465 0.809 1.000 0.818 CB 1.473 12 residues pruned to eliminate duplicates Z: 12 13.369 1.961 0.431 0.667 0.818 0.818 CB 1.505 12 residues pruned to eliminate duplicates Z: 14 18.514 1.849 0.742 0.638 0.923 0.615 N 1.517 14 residues pruned to eliminate duplicates Z: 11 18.589 2.085 0.682 0.844 0.800 0.800 CB 1.559 13 residues pruned to eliminate duplicates Z: 13 19.223 1.986 0.719 0.757 0.833 0.667 CB 1.551 12 residues pruned to eliminate duplicates Z: 13 20.197 1.873 0.663 0.752 1.000 0.667 CB 1.495 13 residues pruned to eliminate duplicates Z: 12 17.551 1.930 0.698 0.737 0.818 0.545 N 1.596 12 residues pruned to eliminate duplicates Z: 14 17.078 1.795 0.838 0.638 0.923 0.538 CB 1.367 14 residues pruned to eliminate duplicates Z: 13 18.318 1.929 0.795 0.723 0.833 0.750 CB 1.499 13 residues pruned to eliminate duplicates 290 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 6 E: 10 F: 8 G: 11 H: 62 I: 18 J: 86 K: 15 L: 20 M: 22 N: 12 CC for partial structure against native data = 26.17 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.472, Connect. = 0.676 for dens.mod. cycle 1 = 0.300, Contrast = 0.536, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.599, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.593, Connect. = 0.738 for dens.mod. cycle 4 = 0.300, Contrast = 0.591, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.590, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.589, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.589, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.588, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.587, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2448 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 484 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 25.957 2.253 0.742 0.874 0.875 0.688 CB 1.375 B: 17 28.863 2.242 0.866 0.885 0.938 0.688 CB 1.329 17 residues pruned to eliminate duplicates C: 16 33.548 2.260 1.106 0.884 1.000 0.867 CB 1.315 18 residues pruned to eliminate duplicates D: 17 27.975 2.220 0.828 0.880 0.938 0.812 CB 1.333 17 residues pruned to eliminate duplicates E: 15 21.264 2.089 0.589 0.862 0.929 0.643 CB 1.354 F: 12 26.353 2.172 0.758 0.870 0.909 0.727 CA 1.672 G: 12 24.029 2.177 0.646 0.801 1.000 0.636 CA 1.554 12 residues pruned to eliminate duplicates H: 17 28.717 2.205 0.544 0.913 1.000 0.812 CB 1.491 15 residues pruned to eliminate duplicates I: 17 24.250 2.215 0.425 0.890 0.938 0.938 CB 1.473 17 residues pruned to eliminate duplicates J: 35 29.243 2.098 0.484 0.628 0.882 0.618 CB 1.619 12 residues pruned to eliminate duplicates K: 16 34.681 2.301 0.775 0.936 1.000 0.933 CB 1.527 17 residues pruned to eliminate duplicates L: 11 17.966 1.986 0.269 0.903 1.000 0.700 CB 1.607 M: 33 20.497 2.010 0.464 0.395 0.906 0.469 CB 1.518 N: 34 33.305 2.217 0.473 0.649 0.879 0.636 CA 1.759 33 residues pruned to eliminate duplicates O: 14 28.577 2.253 0.523 0.899 1.000 0.769 CB 1.651 P: 16 29.179 2.143 0.588 0.884 1.000 0.667 CA 1.600 14 residues pruned to eliminate duplicates Q: 15 29.470 2.214 0.504 0.892 1.000 0.929 CA 1.699 16 residues pruned to eliminate duplicates R: 11 17.495 2.158 0.154 0.854 1.000 0.900 CA 1.640 11 residues pruned to eliminate duplicates S: 17 22.813 2.045 0.469 0.906 1.000 0.875 CA 1.350 15 residues pruned to eliminate duplicates T: 12 21.824 2.153 0.849 0.864 0.818 0.636 CA 1.482 12 residues pruned to eliminate duplicates U: 10 16.541 2.189 0.189 0.812 1.000 0.667 CB 1.615 10 residues pruned to eliminate duplicates V: 11 21.145 2.231 0.799 0.852 0.900 0.500 CA 1.369 W: 11 18.850 2.154 0.264 0.900 1.000 0.700 CB 1.563 12 residues pruned to eliminate duplicates X: 12 23.939 2.020 0.528 0.892 1.000 0.909 CA 1.680 11 residues pruned to eliminate duplicates Y: 16 14.998 2.009 0.531 0.429 0.867 0.533 CA 1.564 11 residues pruned to eliminate duplicates Z: 11 21.636 2.194 0.862 0.789 0.900 0.700 CB 1.444 11 residues pruned to eliminate duplicates Z: 15 31.465 2.193 0.708 0.891 1.000 0.857 CB 1.614 15 residues pruned to eliminate duplicates Z: 10 21.225 2.321 0.800 0.857 0.667 0.556 CA 1.871 10 residues pruned to eliminate duplicates Z: 13 10.732 1.834 0.465 0.409 0.833 0.417 CB 1.523 Z: 11 21.750 2.206 0.680 0.900 0.900 0.800 CA 1.473 11 residues pruned to eliminate duplicates Z: 16 21.652 2.077 0.453 0.873 1.000 0.800 CA 1.349 16 residues pruned to eliminate duplicates Z: 31 29.753 2.248 0.424 0.611 0.867 0.633 CB 1.762 31 residues pruned to eliminate duplicates Z: 31 16.837 1.892 0.529 0.366 0.867 0.600 CB 1.416 21 residues pruned to eliminate duplicates Z: 36 35.310 2.210 0.483 0.668 0.914 0.686 CB 1.706 40 residues pruned to eliminate duplicates Z: 11 16.552 2.022 0.477 0.847 1.000 0.900 CB 1.302 11 residues pruned to eliminate duplicates Z: 15 27.996 2.225 0.557 0.892 1.000 0.929 CA 1.552 15 residues pruned to eliminate duplicates Z: 11 23.912 2.196 0.858 0.855 0.800 0.700 CA 1.710 11 residues pruned to eliminate duplicates Z: 14 18.104 2.190 0.332 0.607 0.923 0.692 CB 1.685 14 residues pruned to eliminate duplicates Z: 15 19.436 2.180 0.451 0.617 0.929 0.643 CA 1.584 22 residues pruned to eliminate duplicates Z: 12 14.681 1.978 0.923 0.831 0.909 0.818 CB 0.961 12 residues pruned to eliminate duplicates Z: 10 20.592 2.205 0.315 0.868 1.000 0.778 CB 1.730 10 residues pruned to eliminate duplicates Z: 15 23.949 2.090 0.544 0.902 0.929 0.714 CB 1.523 15 residues pruned to eliminate duplicates Z: 11 19.961 2.115 0.529 0.897 0.900 0.700 CB 1.551 11 residues pruned to eliminate duplicates Z: 10 22.498 2.258 0.325 0.907 1.000 0.889 CB 1.781 10 residues pruned to eliminate duplicates Z: 15 29.397 2.300 0.785 0.896 0.929 0.571 CB 1.477 15 residues pruned to eliminate duplicates Z: 12 8.056 1.729 0.705 0.381 0.727 0.364 CB 1.286 12 residues pruned to eliminate duplicates Z: 11 22.229 2.254 0.746 0.898 0.900 0.800 CA 1.419 11 residues pruned to eliminate duplicates Z: 12 14.286 1.826 0.462 0.838 0.909 0.636 CA 1.326 Z: 85 32.564 1.999 0.473 0.465 0.893 0.571 CB 1.400 51 residues pruned to eliminate duplicates Z: 8 8.189 1.916 0.240 0.724 0.857 0.714 CB 1.242 Z: 72 31.635 2.027 0.483 0.469 0.915 0.676 CB 1.408 72 residues pruned to eliminate duplicates Z: 14 7.199 1.812 0.173 0.401 0.769 0.615 CA 1.356 4 residues pruned to eliminate duplicates Z: 6 5.429 1.792 0.280 0.606 0.800 0.800 CA 1.197 Z: 8 6.567 1.795 0.225 0.543 0.857 0.857 N 1.263 Z: 9 9.888 1.829 0.334 0.730 1.000 0.750 CB 1.165 8 residues pruned to eliminate duplicates Z: 12 22.301 1.854 0.793 0.886 1.000 0.818 CB 1.460 12 residues pruned to eliminate duplicates Z: 15 26.492 2.211 0.487 0.879 1.000 0.857 CA 1.562 15 residues pruned to eliminate duplicates Z: 12 23.023 2.202 0.589 0.896 0.909 0.727 CA 1.564 12 residues pruned to eliminate duplicates Z: 79 34.498 2.033 0.520 0.469 0.936 0.603 CB 1.393 80 residues pruned to eliminate duplicates Z: 11 18.410 2.169 0.754 0.860 0.700 0.700 CA 1.607 11 residues pruned to eliminate duplicates Z: 12 7.910 1.716 0.506 0.378 0.818 0.636 CB 1.284 Z: 11 14.183 1.847 0.642 0.874 1.000 0.800 CA 1.076 Z: 15 15.193 2.074 0.416 0.448 0.929 0.714 CB 1.571 15 residues pruned to eliminate duplicates Z: 15 25.822 2.067 0.610 0.882 1.000 0.786 CA 1.500 15 residues pruned to eliminate duplicates Z: 17 29.425 2.200 0.801 0.902 1.000 0.750 CB 1.324 17 residues pruned to eliminate duplicates Z: 15 30.692 2.233 0.603 0.907 1.000 0.786 CA 1.629 17 residues pruned to eliminate duplicates Z: 16 34.575 2.287 0.864 0.891 1.000 0.800 CB 1.505 16 residues pruned to eliminate duplicates Z: 14 15.482 2.122 0.410 0.502 0.923 0.692 CB 1.552 14 residues pruned to eliminate duplicates Z: 8 7.193 1.728 0.209 0.623 0.857 0.714 N 1.352 6 residues pruned to eliminate duplicates Z: 18 15.810 1.852 0.884 0.474 0.765 0.588 CB 1.475 17 residues pruned to eliminate duplicates Z: 9 14.622 2.109 0.521 0.852 0.875 0.500 CA 1.362 9 residues pruned to eliminate duplicates Z: 16 21.766 2.156 0.372 0.890 0.933 0.867 CA 1.465 16 residues pruned to eliminate duplicates Z: 13 21.435 2.091 0.998 0.826 0.917 0.750 CA 1.219 11 residues pruned to eliminate duplicates Z: 11 18.588 2.080 0.354 0.816 1.000 0.900 CA 1.586 11 residues pruned to eliminate duplicates Z: 25 28.941 2.203 0.466 0.625 0.917 0.708 CB 1.773 25 residues pruned to eliminate duplicates Z: 16 34.052 2.312 0.953 0.921 0.933 0.867 CB 1.468 16 residues pruned to eliminate duplicates Z: 26 33.867 2.236 0.695 0.664 0.960 0.680 CB 1.599 25 residues pruned to eliminate duplicates Z: 17 29.389 2.235 0.661 0.882 1.000 0.812 CB 1.432 17 residues pruned to eliminate duplicates Z: 12 12.637 1.826 0.369 0.739 0.909 0.636 CB 1.354 12 residues pruned to eliminate duplicates Z: 8 9.780 1.848 0.495 0.780 1.000 0.571 CB 1.045 9 residues pruned to eliminate duplicates Z: 11 17.496 2.100 0.615 0.797 0.800 0.500 CB 1.573 12 residues pruned to eliminate duplicates Z: 11 12.097 2.003 0.233 0.863 1.000 0.700 CB 1.137 11 residues pruned to eliminate duplicates Z: 19 10.624 1.829 0.508 0.356 0.778 0.444 CB 1.364 19 residues pruned to eliminate duplicates Z: 17 25.395 1.974 0.754 0.851 1.000 0.938 CB 1.357 17 residues pruned to eliminate duplicates Z: 15 34.225 2.234 0.776 0.888 1.000 0.857 CA 1.660 15 residues pruned to eliminate duplicates Z: 7 8.078 1.798 0.601 0.543 0.833 0.833 CA 1.318 Z: 13 16.081 1.992 0.428 0.771 0.917 0.500 CA 1.402 13 residues pruned to eliminate duplicates Z: 13 7.293 1.707 0.405 0.350 0.917 0.583 CB 1.127 13 residues pruned to eliminate duplicates Z: 11 19.790 2.139 0.531 0.863 1.000 0.600 CA 1.402 11 residues pruned to eliminate duplicates Z: 11 19.321 2.207 0.711 0.827 0.700 0.500 CA 1.742 11 residues pruned to eliminate duplicates Z: 11 28.037 2.289 0.722 0.793 0.900 0.600 CA 1.934 11 residues pruned to eliminate duplicates Z: 17 22.762 2.015 0.529 0.831 1.000 0.750 CB 1.388 17 residues pruned to eliminate duplicates Z: 31 22.987 2.043 0.715 0.411 0.833 0.533 CB 1.578 31 residues pruned to eliminate duplicates Z: 10 11.605 1.789 0.377 0.791 1.000 0.556 CB 1.216 8 residues pruned to eliminate duplicates Z: 7 4.472 1.723 0.171 0.513 1.000 0.667 CB 0.893 Z: 17 29.042 2.217 0.830 0.908 0.938 0.688 CB 1.355 17 residues pruned to eliminate duplicates Z: 7 9.907 2.109 0.429 0.776 0.667 0.500 CA 1.578 Z: 10 14.726 1.852 0.687 0.905 1.000 0.889 CA 1.118 10 residues pruned to eliminate duplicates Z: 13 16.637 1.935 0.449 0.813 0.917 0.583 CB 1.423 13 residues pruned to eliminate duplicates Z: 17 24.292 2.019 0.753 0.871 0.938 0.875 CB 1.335 17 residues pruned to eliminate duplicates Z: 8 4.366 1.881 -0.089 0.697 0.857 0.571 CB 0.939 Z: 7 8.731 2.009 0.110 0.777 0.833 0.500 CA 1.502 7 residues pruned to eliminate duplicates Z: 11 8.934 1.835 0.353 0.559 1.000 0.700 CB 1.075 11 residues pruned to eliminate duplicates Z: 32 15.001 1.979 0.338 0.426 0.903 0.581 CB 1.216 32 residues pruned to eliminate duplicates Z: 11 17.098 2.071 0.486 0.781 1.000 0.600 CB 1.372 11 residues pruned to eliminate duplicates Z: 10 8.288 1.615 0.726 0.422 0.889 0.333 CA 1.209 Z: 76 34.394 2.047 0.507 0.501 0.920 0.640 CB 1.398 83 residues pruned to eliminate duplicates Z: 12 8.166 1.922 0.190 0.458 0.818 0.545 CB 1.374 12 residues pruned to eliminate duplicates Z: 10 23.878 2.085 0.780 0.904 1.000 0.667 CB 1.527 10 residues pruned to eliminate duplicates Z: 15 19.587 2.125 0.602 0.805 0.857 0.643 CB 1.375 15 residues pruned to eliminate duplicates Z: 17 27.201 2.013 0.697 0.855 1.000 0.938 CB 1.468 16 residues pruned to eliminate duplicates Z: 19 15.819 2.007 0.492 0.549 0.778 0.611 CA 1.527 19 residues pruned to eliminate duplicates Z: 8 8.939 1.995 0.092 0.807 0.857 0.714 CA 1.383 7 residues pruned to eliminate duplicates Z: 24 38.562 2.331 0.847 0.754 1.000 0.696 CB 1.489 25 residues pruned to eliminate duplicates Z: 17 23.173 2.024 0.745 0.828 0.938 0.812 CB 1.317 17 residues pruned to eliminate duplicates Z: 31 17.474 2.003 0.436 0.454 0.933 0.533 CB 1.246 31 residues pruned to eliminate duplicates Z: 10 4.262 1.654 0.056 0.510 0.667 0.333 N 1.208 10 residues pruned to eliminate duplicates Z: 21 12.652 1.923 0.276 0.383 0.850 0.500 CA 1.535 17 residues pruned to eliminate duplicates Z: 11 15.110 1.955 0.128 0.818 1.000 0.900 CB 1.644 10 residues pruned to eliminate duplicates Z: 28 26.387 2.130 0.453 0.596 0.852 0.593 CB 1.758 32 residues pruned to eliminate duplicates Z: 10 13.973 1.940 0.332 0.905 1.000 1.000 CA 1.283 10 residues pruned to eliminate duplicates Z: 14 11.028 1.720 0.551 0.530 1.000 0.538 CB 1.113 12 residues pruned to eliminate duplicates Z: 9 7.175 1.715 0.501 0.416 0.875 0.500 CB 1.229 9 residues pruned to eliminate duplicates Z: 9 17.083 1.986 0.683 0.904 1.000 0.875 CA 1.287 9 residues pruned to eliminate duplicates Z: 8 13.864 2.093 0.584 0.874 0.857 0.571 CA 1.341 8 residues pruned to eliminate duplicates Z: 6 7.796 2.020 0.539 0.515 0.800 0.400 CB 1.381 6 residues pruned to eliminate duplicates Z: 10 6.915 1.743 0.079 0.505 1.000 0.778 CB 1.219 Z: 11 19.820 2.182 0.658 0.839 0.700 0.700 CB 1.848 11 residues pruned to eliminate duplicates Z: 15 31.898 2.096 0.828 0.900 1.000 0.786 CB 1.590 15 residues pruned to eliminate duplicates Z: 11 22.732 2.161 0.429 0.909 1.000 1.000 CB 1.652 11 residues pruned to eliminate duplicates Z: 12 25.502 2.120 0.898 0.842 1.000 0.636 CA 1.424 12 residues pruned to eliminate duplicates Z: 16 25.057 2.088 0.667 0.812 1.000 0.800 CB 1.417 16 residues pruned to eliminate duplicates Z: 22 21.610 1.954 0.601 0.652 0.905 0.714 CB 1.447 22 residues pruned to eliminate duplicates Z: 25 33.979 2.246 0.741 0.705 0.917 0.667 CB 1.605 28 residues pruned to eliminate duplicates Z: 8 11.713 1.917 0.625 0.696 0.857 0.571 CA 1.386 9 residues pruned to eliminate duplicates Z: 11 9.288 1.821 0.440 0.456 0.900 0.500 CB 1.302 11 residues pruned to eliminate duplicates Z: 16 22.662 2.043 0.545 0.800 1.000 0.867 CA 1.427 16 residues pruned to eliminate duplicates Z: 19 10.520 1.773 0.445 0.339 0.889 0.556 CB 1.298 14 residues pruned to eliminate duplicates Z: 13 8.763 1.701 0.334 0.491 0.833 0.583 CB 1.350 13 residues pruned to eliminate duplicates Z: 10 4.065 1.594 0.568 0.376 0.556 0.444 CB 1.114 Z: 15 11.915 2.050 0.291 0.405 0.857 0.643 CB 1.551 11 residues pruned to eliminate duplicates Z: 7 11.586 1.853 0.551 0.764 1.000 0.667 CB 1.303 Z: 11 18.075 2.143 0.836 0.867 0.800 0.600 CA 1.329 11 residues pruned to eliminate duplicates Z: 38 26.212 2.032 0.376 0.556 0.892 0.622 CB 1.636 38 residues pruned to eliminate duplicates Z: 10 35.623 2.328 0.971 0.880 1.000 0.778 CA 1.876 10 residues pruned to eliminate duplicates Z: 7 5.030 1.616 0.524 0.363 0.833 0.333 N 1.160 Z: 8 9.865 1.947 0.487 0.776 0.857 0.571 CA 1.178 8 residues pruned to eliminate duplicates Z: 16 24.907 2.162 0.520 0.843 0.933 0.733 CB 1.562 16 residues pruned to eliminate duplicates Z: 8 17.673 2.222 0.213 0.831 1.000 0.857 CB 1.862 8 residues pruned to eliminate duplicates Z: 10 19.393 2.073 0.912 0.864 0.889 0.778 CB 1.345 10 residues pruned to eliminate duplicates Z: 15 32.095 2.241 0.701 0.912 1.000 0.786 CA 1.594 15 residues pruned to eliminate duplicates Z: 17 21.347 2.054 0.658 0.806 0.938 0.688 CB 1.280 17 residues pruned to eliminate duplicates Z: 6 6.344 1.752 0.234 0.519 1.000 0.800 CB 1.289 6 residues pruned to eliminate duplicates Z: 19 9.752 1.710 0.459 0.561 0.833 0.556 CB 1.042 19 residues pruned to eliminate duplicates Z: 9 9.571 1.676 0.510 0.786 1.000 0.750 CB 1.040 Z: 10 13.151 1.953 0.437 0.786 1.000 0.556 CB 1.214 10 residues pruned to eliminate duplicates Z: 12 14.775 1.965 0.378 0.766 0.909 0.545 CB 1.430 12 residues pruned to eliminate duplicates Z: 6 7.321 1.865 0.133 0.660 1.000 0.600 N 1.336 Z: 15 28.163 2.179 0.804 0.883 0.929 0.500 CB 1.491 15 residues pruned to eliminate duplicates Z: 30 28.570 2.090 0.432 0.567 0.966 0.621 CB 1.721 29 residues pruned to eliminate duplicates Z: 24 14.027 1.885 0.497 0.400 0.826 0.478 CB 1.395 24 residues pruned to eliminate duplicates Z: 20 16.008 1.883 0.636 0.518 0.842 0.316 CB 1.391 14 residues pruned to eliminate duplicates Z: 8 3.800 1.899 0.003 0.377 0.714 0.571 CB 1.203 8 residues pruned to eliminate duplicates Z: 31 21.405 1.935 0.625 0.470 0.867 0.600 CA 1.479 24 residues pruned to eliminate duplicates Z: 10 6.104 1.768 0.556 0.259 0.667 0.222 CB 1.462 Z: 31 19.644 1.955 0.464 0.435 0.900 0.500 CB 1.489 31 residues pruned to eliminate duplicates Z: 12 21.240 2.119 0.963 0.833 0.909 0.364 CA 1.270 12 residues pruned to eliminate duplicates Z: 11 9.381 1.785 0.646 0.526 0.800 0.400 CB 1.230 11 residues pruned to eliminate duplicates Z: 26 28.466 2.179 0.711 0.669 0.960 0.680 CB 1.362 26 residues pruned to eliminate duplicates Z: 7 4.440 1.840 -0.200 0.561 1.000 0.833 CB 1.161 Z: 9 16.160 2.169 0.235 0.875 1.000 0.750 CB 1.551 9 residues pruned to eliminate duplicates Z: 10 4.410 1.695 0.436 0.440 0.778 0.222 CB 0.826 4 residues pruned to eliminate duplicates Z: 6 10.426 1.874 0.325 0.690 1.000 1.000 O 1.578 6 residues pruned to eliminate duplicates Z: 7 2.354 1.441 -0.065 0.315 1.000 0.500 CB 0.874 Z: 20 30.552 2.194 0.631 0.805 1.000 0.684 CA 1.500 15 residues pruned to eliminate duplicates Z: 7 5.636 1.729 0.104 0.662 0.833 0.833 CB 1.245 7 residues pruned to eliminate duplicates Z: 8 9.394 1.846 0.457 0.872 1.000 1.000 CB 0.962 9 residues pruned to eliminate duplicates Z: 26 35.314 2.177 0.775 0.723 0.960 0.720 CB 1.557 26 residues pruned to eliminate duplicates Z: 11 19.152 1.998 0.395 0.865 1.000 0.900 CB 1.592 11 residues pruned to eliminate duplicates Z: 10 5.118 1.553 0.133 0.376 1.000 0.667 CB 1.107 4 residues pruned to eliminate duplicates Z: 17 12.200 1.805 0.439 0.506 0.875 0.562 CB 1.333 22 residues pruned to eliminate duplicates Z: 17 23.946 2.101 0.692 0.818 0.875 0.625 CB 1.460 17 residues pruned to eliminate duplicates Z: 7 12.104 1.709 0.622 0.814 1.000 0.833 CA 1.357 Z: 8 10.572 1.829 0.573 0.870 1.000 0.857 CB 1.014 8 residues pruned to eliminate duplicates Z: 11 7.086 1.497 0.551 0.388 0.900 0.600 CB 1.207 11 residues pruned to eliminate duplicates Z: 11 5.336 1.644 0.277 0.460 0.800 0.700 CB 1.046 Z: 9 2.045 1.411 -0.065 0.345 0.875 0.500 CB 0.742 Z: 7 14.281 1.668 0.909 0.882 1.000 1.000 CB 1.325 7 residues pruned to eliminate duplicates Z: 7 9.987 1.827 0.210 0.874 1.000 0.833 CB 1.342 7 residues pruned to eliminate duplicates Z: 8 8.081 1.611 0.508 0.648 1.000 1.000 CB 1.096 8 residues pruned to eliminate duplicates Z: 12 9.071 1.835 0.224 0.516 0.909 0.455 CB 1.319 12 residues pruned to eliminate duplicates Z: 16 21.420 2.041 0.514 0.820 1.000 0.733 CB 1.355 16 residues pruned to eliminate duplicates Z: 9 10.973 1.538 0.799 0.750 1.000 1.000 N 1.122 Z: 12 22.664 1.916 0.792 0.880 1.000 0.727 CA 1.441 12 residues pruned to eliminate duplicates Z: 6 6.583 1.678 0.636 0.738 0.800 0.800 CA 1.082 6 residues pruned to eliminate duplicates Z: 6 8.325 1.864 0.285 0.765 1.000 0.800 CB 1.229 Z: 27 25.645 2.168 0.506 0.621 0.885 0.692 CB 1.553 27 residues pruned to eliminate duplicates Z: 20 31.072 2.148 0.695 0.727 1.000 0.842 CA 1.597 20 residues pruned to eliminate duplicates Z: 7 15.988 2.078 0.496 0.836 1.000 0.667 CA 1.573 7 residues pruned to eliminate duplicates Z: 15 18.370 2.135 0.599 0.600 0.929 0.714 CA 1.407 15 residues pruned to eliminate duplicates 7 1.769 1.306 0.325 0.568 0.500 0.500 O 0.782 ? Z: 7 5.453 1.854 0.004 0.713 0.833 0.833 CA 1.184 7 residues pruned to eliminate duplicates Z: 59 28.886 2.046 0.438 0.487 0.931 0.586 CB 1.402 59 residues pruned to eliminate duplicates Z: 17 14.579 1.982 0.581 0.576 0.750 0.500 CA 1.442 17 residues pruned to eliminate duplicates Z: 8 6.191 1.809 0.755 0.453 1.000 0.857 CB 0.774 8 residues pruned to eliminate duplicates Z: 9 14.755 2.102 0.473 0.727 1.000 0.875 CA 1.373 9 residues pruned to eliminate duplicates Z: 19 33.353 2.209 0.694 0.772 1.000 0.667 CB 1.652 19 residues pruned to eliminate duplicates Z: 8 11.497 2.270 0.350 0.887 0.714 0.429 CB 1.431 8 residues pruned to eliminate duplicates 6 1.517 1.407 -0.018 0.346 1.000 0.600 CB 0.580 ? Z: 7 2.794 1.110 0.976 0.443 0.833 0.667 N 0.662 6 1.150 1.346 1.041 0.299 0.800 0.600 CB 0.293 ? Z: 10 24.057 2.039 0.930 0.855 0.889 0.556 N 1.693 10 residues pruned to eliminate duplicates Z: 13 5.906 1.451 0.492 0.456 0.917 0.583 CB 0.898 13 residues pruned to eliminate duplicates Z: 10 3.645 1.420 0.563 0.317 0.667 0.222 CA 1.005 Z: 6 2.999 1.413 0.151 0.383 0.800 0.400 O 1.167 6 residues pruned to eliminate duplicates Z: 7 2.544 1.577 0.177 0.350 0.833 0.667 CB 0.790 Z: 14 15.806 2.189 0.001 0.933 1.000 1.000 CA 1.396 14 residues pruned to eliminate duplicates Z: 20 27.843 2.067 0.708 0.763 0.947 0.579 CB 1.512 20 residues pruned to eliminate duplicates Z: 9 3.774 1.615 0.080 0.333 0.875 0.375 N 1.050 Z: 10 10.504 1.935 0.336 0.529 0.889 0.444 CB 1.481 10 residues pruned to eliminate duplicates Z: 6 6.615 2.029 0.179 0.387 1.000 0.400 CB 1.394 6 residues pruned to eliminate duplicates Z: 6 5.844 1.254 1.066 0.780 1.000 0.600 N 0.788 Z: 11 16.489 1.990 0.613 0.831 0.900 0.700 CB 1.356 11 residues pruned to eliminate duplicates 8 1.766 1.280 0.045 0.313 0.714 0.571 CB 0.859 ? Z: 14 6.997 1.824 0.126 0.384 0.846 0.538 CB 1.264 14 residues pruned to eliminate duplicates Z: 14 14.140 1.937 0.497 0.480 0.846 0.615 N 1.630 14 residues pruned to eliminate duplicates Z: 13 8.850 1.779 0.536 0.509 0.917 0.583 CB 1.011 13 residues pruned to eliminate duplicates Z: 7 7.362 1.578 0.594 0.554 1.000 0.833 CB 1.134 Z: 6 6.875 1.535 0.944 0.881 1.000 1.000 CB 0.746 Z: 9 4.086 1.678 0.242 0.552 0.875 0.625 CA 0.753 7 1.850 1.274 0.385 0.394 0.667 0.667 CB 0.718 ? Z: 7 3.991 1.403 0.451 0.437 0.833 0.500 O 1.025 Z: 7 5.572 1.592 0.802 0.659 1.000 0.667 CB 0.685 Z: 6 4.295 1.516 0.285 0.744 1.000 0.800 C 0.792 5 residues pruned to eliminate duplicates Z: 17 20.326 2.013 0.689 0.549 1.000 0.625 CB 1.425 17 residues pruned to eliminate duplicates Z: 17 15.579 1.943 0.546 0.511 0.875 0.625 CB 1.466 17 residues pruned to eliminate duplicates Z: 37 32.585 2.146 0.469 0.643 0.889 0.667 CB 1.696 44 residues pruned to eliminate duplicates Z: 18 5.886 1.609 0.276 0.438 0.824 0.353 CB 0.900 18 residues pruned to eliminate duplicates Z: 6 4.710 1.726 0.257 0.569 0.800 0.400 N 1.135 16 residues pruned to eliminate duplicates Z: 9 11.494 2.012 -0.016 0.879 1.000 0.875 CB 1.488 9 residues pruned to eliminate duplicates Z: 14 30.288 2.243 0.685 0.893 1.000 0.615 CB 1.596 14 residues pruned to eliminate duplicates Z: 9 3.723 1.747 -0.074 0.616 0.875 0.625 CB 0.833 9 residues pruned to eliminate duplicates Z: 7 6.137 1.454 0.821 0.305 1.000 0.667 N 1.176 Z: 17 9.739 1.791 0.350 0.502 0.875 0.562 CB 1.149 17 residues pruned to eliminate duplicates Z: 8 13.683 2.143 1.096 0.472 0.714 0.429 CB 1.658 8 residues pruned to eliminate duplicates Z: 13 4.737 1.456 0.274 0.428 0.750 0.583 CB 1.060 Z: 6 4.678 1.501 0.078 0.707 1.000 1.000 O 1.071 Z: 8 2.963 1.764 0.565 0.619 0.714 0.571 CB 0.507 Z: 6 2.812 1.345 0.547 0.518 0.800 0.800 CB 0.742 Z: 8 3.259 1.375 0.199 0.347 1.000 0.571 CB 0.882 8 residues pruned to eliminate duplicates Z: 7 4.603 1.421 0.202 0.697 0.833 0.667 CA 1.103 Z: 24 18.472 2.083 0.377 0.510 0.870 0.609 CB 1.530 24 residues pruned to eliminate duplicates Z: 6 5.089 1.911 0.055 0.543 1.000 1.000 CB 1.083 Z: 8 2.240 1.567 0.432 0.240 0.571 0.429 CB 0.892 Using tripeptides from previous cycle as seeds Z: 8 10.041 1.998 0.225 0.806 0.857 0.571 CA 1.385 8 residues pruned to eliminate duplicates Z: 7 15.389 2.097 0.481 0.810 1.000 0.833 N 1.544 7 residues pruned to eliminate duplicates Z: 8 9.749 1.874 0.569 0.757 0.857 0.571 CB 1.163 8 residues pruned to eliminate duplicates Z: 10 10.845 1.753 0.683 0.655 0.778 0.444 CA 1.364 10 residues pruned to eliminate duplicates Z: 9 11.744 1.939 0.247 0.758 1.000 0.625 CA 1.366 7 residues pruned to eliminate duplicates Z: 8 12.985 2.011 0.345 0.846 1.000 0.714 CA 1.349 9 residues pruned to eliminate duplicates Z: 6 2.227 1.249 0.100 0.359 1.000 0.800 N 0.844 Z: 6 7.911 1.662 1.152 0.417 0.800 0.400 CA 1.349 Z: 13 9.279 1.792 0.401 0.458 0.833 0.417 CB 1.337 19 residues pruned to eliminate duplicates Z: 11 8.281 1.736 0.640 0.436 0.800 0.600 CB 1.229 11 residues pruned to eliminate duplicates Z: 14 8.535 1.736 0.211 0.453 0.846 0.308 CB 1.396 12 residues pruned to eliminate duplicates Z: 8 5.407 1.668 0.104 0.617 0.857 0.286 CB 1.159 6 residues pruned to eliminate duplicates Z: 7 3.419 1.368 0.303 0.409 0.833 0.667 CA 1.033 7 residues pruned to eliminate duplicates Z: 26 32.411 2.268 0.613 0.691 0.920 0.680 CB 1.618 24 residues pruned to eliminate duplicates Z: 19 32.378 2.186 0.761 0.788 1.000 0.722 CB 1.540 19 residues pruned to eliminate duplicates Z: 27 34.302 2.236 0.727 0.662 0.923 0.615 CB 1.624 26 residues pruned to eliminate duplicates Z: 18 28.574 2.193 0.792 0.912 1.000 0.882 CB 1.249 18 residues pruned to eliminate duplicates Z: 30 35.951 2.146 0.796 0.676 0.966 0.655 CB 1.525 32 residues pruned to eliminate duplicates Z: 17 26.022 2.250 0.620 0.878 0.938 0.875 CB 1.381 17 residues pruned to eliminate duplicates Z: 27 35.213 2.251 0.801 0.656 0.962 0.654 CB 1.532 25 residues pruned to eliminate duplicates Z: 16 36.283 2.311 0.950 0.905 0.933 0.600 CB 1.585 16 residues pruned to eliminate duplicates Z: 26 37.211 2.270 0.791 0.685 0.960 0.680 CB 1.610 27 residues pruned to eliminate duplicates Z: 18 38.828 2.191 1.059 0.909 1.000 0.765 CB 1.481 18 residues pruned to eliminate duplicates Z: 26 36.793 2.255 0.809 0.688 0.960 0.720 CB 1.581 26 residues pruned to eliminate duplicates Z: 29 33.352 2.170 0.726 0.630 0.964 0.571 CB 1.544 30 residues pruned to eliminate duplicates Z: 17 34.187 2.247 0.816 0.916 1.000 0.750 CB 1.479 17 residues pruned to eliminate duplicates Z: 21 28.785 2.219 0.702 0.724 0.950 0.800 CB 1.466 21 residues pruned to eliminate duplicates Z: 25 33.982 2.318 0.670 0.683 0.958 0.708 CB 1.581 25 residues pruned to eliminate duplicates Z: 53 44.755 2.208 0.624 0.652 0.904 0.731 CB 1.663 56 residues pruned to eliminate duplicates Z: 18 30.141 2.227 0.771 0.852 0.941 0.706 CB 1.457 18 residues pruned to eliminate duplicates Z: 61 48.979 2.227 0.517 0.660 0.967 0.733 CB 1.668 61 residues pruned to eliminate duplicates Z: 20 24.452 2.072 0.727 0.802 0.947 0.632 CB 1.271 20 residues pruned to eliminate duplicates Z: 52 48.594 2.217 0.670 0.624 0.980 0.647 CB 1.667 52 residues pruned to eliminate duplicates Z: 60 50.009 2.254 0.489 0.668 0.966 0.678 CB 1.719 60 residues pruned to eliminate duplicates Z: 64 46.278 2.185 0.609 0.630 0.889 0.524 CB 1.652 64 residues pruned to eliminate duplicates Z: 6 4.816 1.419 0.705 0.480 1.000 0.800 CA 0.908 6 residues pruned to eliminate duplicates Z: 38 31.122 2.171 0.464 0.580 0.865 0.541 CB 1.723 38 residues pruned to eliminate duplicates Z: 34 34.584 2.248 0.363 0.710 0.939 0.758 CB 1.729 34 residues pruned to eliminate duplicates Z: 27 26.375 2.178 0.360 0.615 0.923 0.731 CB 1.697 27 residues pruned to eliminate duplicates Z: 27 23.076 2.162 0.359 0.589 0.808 0.654 CB 1.751 27 residues pruned to eliminate duplicates Z: 50 41.128 2.197 0.631 0.608 0.939 0.633 CB 1.576 50 residues pruned to eliminate duplicates Z: 29 24.766 2.149 0.411 0.512 0.929 0.571 CB 1.643 29 residues pruned to eliminate duplicates Z: 43 30.012 2.059 0.476 0.574 0.881 0.571 CB 1.610 43 residues pruned to eliminate duplicates Z: 34 36.675 2.251 0.401 0.703 0.939 0.758 CB 1.792 34 residues pruned to eliminate duplicates Z: 41 30.552 2.111 0.460 0.559 0.900 0.600 CB 1.644 41 residues pruned to eliminate duplicates Z: 33 21.655 2.084 0.323 0.472 0.875 0.594 CB 1.633 33 residues pruned to eliminate duplicates Z: 33 27.694 2.044 0.508 0.490 0.938 0.688 N 1.711 33 residues pruned to eliminate duplicates Z: 42 28.904 2.108 0.408 0.539 0.854 0.488 CB 1.715 42 residues pruned to eliminate duplicates Z: 52 36.593 2.190 0.399 0.586 0.941 0.647 CB 1.637 52 residues pruned to eliminate duplicates Z: 39 33.617 2.116 0.478 0.574 0.921 0.526 CB 1.762 39 residues pruned to eliminate duplicates Z: 26 29.247 2.189 0.537 0.591 0.960 0.720 CA 1.661 26 residues pruned to eliminate duplicates Z: 33 23.982 2.121 0.365 0.501 0.906 0.594 CB 1.613 33 residues pruned to eliminate duplicates Z: 28 27.739 2.160 0.471 0.559 0.926 0.667 CA 1.714 28 residues pruned to eliminate duplicates Z: 7 3.363 2.005 -0.265 0.256 0.833 0.333 N 1.478 7 residues pruned to eliminate duplicates Z: 60 40.285 2.190 0.513 0.616 0.898 0.627 CB 1.579 60 residues pruned to eliminate duplicates Z: 31 25.426 2.100 0.548 0.495 0.900 0.633 CA 1.595 31 residues pruned to eliminate duplicates Z: 15 15.894 2.095 0.307 0.650 0.857 0.643 CB 1.574 15 residues pruned to eliminate duplicates Z: 37 18.017 1.964 0.336 0.445 0.833 0.611 CB 1.453 37 residues pruned to eliminate duplicates Z: 37 18.513 1.966 0.311 0.408 0.833 0.639 CB 1.582 37 residues pruned to eliminate duplicates Z: 10 24.980 2.284 0.474 0.895 1.000 0.667 CB 1.773 10 residues pruned to eliminate duplicates Z: 10 21.886 2.225 0.556 0.878 0.889 0.778 CB 1.720 10 residues pruned to eliminate duplicates Z: 9 18.898 2.294 0.254 0.893 1.000 0.750 CB 1.667 9 residues pruned to eliminate duplicates Z: 34 24.322 2.118 0.402 0.534 0.848 0.667 CB 1.624 34 residues pruned to eliminate duplicates Z: 10 20.583 2.251 0.442 0.845 0.889 0.778 CB 1.768 10 residues pruned to eliminate duplicates Z: 13 15.426 1.952 0.651 0.687 0.833 0.500 CB 1.397 13 residues pruned to eliminate duplicates Z: 11 22.433 2.160 0.786 0.869 0.900 0.700 CB 1.493 11 residues pruned to eliminate duplicates Z: 11 27.289 2.185 0.846 0.794 1.000 0.400 CB 1.654 11 residues pruned to eliminate duplicates Z: 7 7.839 1.960 0.484 0.442 1.000 0.833 CA 1.168 7 residues pruned to eliminate duplicates Z: 10 8.105 1.950 0.496 0.278 0.889 0.556 CB 1.340 10 residues pruned to eliminate duplicates Z: 78 31.605 2.043 0.439 0.460 0.922 0.610 CB 1.384 78 residues pruned to eliminate duplicates Z: 37 16.095 1.914 0.355 0.440 0.917 0.528 CB 1.200 37 residues pruned to eliminate duplicates Z: 83 31.364 2.013 0.477 0.419 0.890 0.573 CB 1.423 83 residues pruned to eliminate duplicates Z: 11 10.941 1.948 0.445 0.525 0.800 0.600 CB 1.500 11 residues pruned to eliminate duplicates Z: 76 31.239 2.046 0.459 0.458 0.907 0.600 CB 1.391 76 residues pruned to eliminate duplicates Z: 22 10.995 1.853 0.328 0.384 0.905 0.571 CB 1.219 22 residues pruned to eliminate duplicates Z: 16 14.018 2.055 0.416 0.416 0.933 0.667 CB 1.454 16 residues pruned to eliminate duplicates Z: 12 12.846 1.918 0.409 0.526 0.909 0.636 CB 1.536 11 residues pruned to eliminate duplicates Z: 7 4.679 1.500 0.339 0.362 1.000 0.667 N 1.104 7 residues pruned to eliminate duplicates Z: 6 2.753 1.481 0.771 0.289 0.600 0.200 N 0.991 6 residues pruned to eliminate duplicates Z: 25 25.627 2.043 0.893 0.534 0.875 0.542 CB 1.496 25 residues pruned to eliminate duplicates Z: 26 23.186 2.058 0.701 0.475 0.920 0.640 CA 1.477 27 residues pruned to eliminate duplicates Z: 6 5.300 1.712 1.180 0.229 1.000 0.200 CB 0.871 6 residues pruned to eliminate duplicates Z: 28 23.998 2.040 0.800 0.465 0.852 0.519 CA 1.529 28 residues pruned to eliminate duplicates Z: 18 24.573 2.215 0.564 0.629 1.000 0.647 CB 1.524 18 residues pruned to eliminate duplicates Z: 16 26.701 2.158 0.935 0.652 1.000 0.667 CB 1.433 16 residues pruned to eliminate duplicates Z: 15 24.036 2.239 0.547 0.590 1.000 0.714 CB 1.703 15 residues pruned to eliminate duplicates Z: 13 16.565 1.949 0.854 0.564 0.833 0.667 CB 1.491 13 residues pruned to eliminate duplicates Z: 15 14.136 1.935 0.566 0.499 0.857 0.571 CA 1.455 15 residues pruned to eliminate duplicates Z: 38 25.424 2.052 0.517 0.465 0.892 0.676 CB 1.559 38 residues pruned to eliminate duplicates Z: 17 21.351 2.163 0.486 0.606 0.938 0.625 CB 1.602 17 residues pruned to eliminate duplicates Z: 14 22.785 2.240 0.535 0.553 1.000 0.769 CB 1.744 14 residues pruned to eliminate duplicates Z: 47 28.511 2.075 0.495 0.538 0.913 0.652 CB 1.430 47 residues pruned to eliminate duplicates Z: 21 25.031 2.098 0.588 0.534 1.000 0.750 CB 1.624 21 residues pruned to eliminate duplicates Z: 49 29.518 2.052 0.499 0.548 0.896 0.646 CB 1.476 49 residues pruned to eliminate duplicates Z: 36 21.618 1.963 0.544 0.422 0.886 0.486 CA 1.476 36 residues pruned to eliminate duplicates Z: 67 29.259 2.048 0.383 0.501 0.909 0.621 CB 1.397 67 residues pruned to eliminate duplicates Z: 31 21.739 1.996 0.444 0.456 0.967 0.633 CB 1.490 31 residues pruned to eliminate duplicates Z: 41 19.788 1.957 0.483 0.389 0.875 0.575 CB 1.385 41 residues pruned to eliminate duplicates Z: 53 26.340 2.012 0.559 0.441 0.865 0.538 CB 1.429 53 residues pruned to eliminate duplicates Z: 44 27.566 1.998 0.613 0.435 0.907 0.535 CB 1.538 42 residues pruned to eliminate duplicates Z: 6 6.479 1.611 0.808 0.199 1.000 0.600 CA 1.424 6 residues pruned to eliminate duplicates Z: 60 30.376 2.071 0.441 0.515 0.898 0.593 CB 1.453 60 residues pruned to eliminate duplicates Z: 68 33.575 2.028 0.482 0.478 0.910 0.597 CB 1.533 68 residues pruned to eliminate duplicates Z: 51 30.462 2.032 0.490 0.503 0.920 0.600 CB 1.542 51 residues pruned to eliminate duplicates Z: 51 27.360 2.005 0.459 0.507 0.940 0.640 CB 1.397 51 residues pruned to eliminate duplicates Z: 42 26.627 2.014 0.677 0.406 0.878 0.561 CB 1.547 42 residues pruned to eliminate duplicates Z: 43 27.593 2.022 0.646 0.401 0.929 0.571 CB 1.530 43 residues pruned to eliminate duplicates Z: 26 18.112 1.937 0.421 0.558 0.920 0.560 CB 1.352 26 residues pruned to eliminate duplicates Z: 59 30.777 2.067 0.504 0.503 0.914 0.569 CB 1.419 59 residues pruned to eliminate duplicates Z: 66 32.721 2.031 0.592 0.462 0.923 0.569 CB 1.413 66 residues pruned to eliminate duplicates Z: 44 22.937 1.982 0.590 0.395 0.837 0.535 CB 1.481 44 residues pruned to eliminate duplicates Z: 65 30.756 2.003 0.502 0.486 0.906 0.516 CB 1.430 65 residues pruned to eliminate duplicates Z: 44 21.258 2.010 0.375 0.507 0.930 0.674 CB 1.252 44 residues pruned to eliminate duplicates Z: 62 32.802 2.027 0.528 0.494 0.951 0.607 CB 1.435 62 residues pruned to eliminate duplicates Z: 62 34.567 2.068 0.548 0.504 0.918 0.607 CB 1.499 68 residues pruned to eliminate duplicates Z: 11 17.078 2.019 0.517 0.847 0.900 0.700 CB 1.455 11 residues pruned to eliminate duplicates Z: 49 31.358 2.089 0.534 0.516 0.938 0.646 CB 1.483 50 residues pruned to eliminate duplicates Z: 11 21.793 2.121 0.563 0.876 1.000 0.800 CB 1.511 11 residues pruned to eliminate duplicates Z: 36 23.576 1.985 0.480 0.552 0.943 0.686 CB 1.368 36 residues pruned to eliminate duplicates Z: 14 14.838 2.027 0.615 0.661 0.846 0.769 CB 1.280 14 residues pruned to eliminate duplicates Z: 51 25.143 2.000 0.510 0.429 0.860 0.600 CB 1.474 51 residues pruned to eliminate duplicates Z: 49 28.877 2.054 0.511 0.514 0.896 0.708 CB 1.478 49 residues pruned to eliminate duplicates Z: 49 31.710 2.041 0.685 0.496 0.917 0.667 CB 1.458 49 residues pruned to eliminate duplicates Z: 26 17.719 1.950 0.417 0.544 0.920 0.680 CB 1.335 26 residues pruned to eliminate duplicates Z: 53 30.011 2.007 0.511 0.505 0.904 0.635 CB 1.510 53 residues pruned to eliminate duplicates Z: 54 29.591 2.029 0.632 0.490 0.868 0.623 CB 1.428 54 residues pruned to eliminate duplicates Z: 19 18.706 1.890 0.560 0.545 0.944 0.556 CB 1.516 19 residues pruned to eliminate duplicates Z: 73 33.957 2.042 0.571 0.453 0.931 0.556 CB 1.407 73 residues pruned to eliminate duplicates Z: 15 8.693 1.806 0.557 0.469 0.857 0.571 CB 0.995 15 residues pruned to eliminate duplicates Z: 60 29.586 2.057 0.432 0.495 0.915 0.661 CB 1.436 60 residues pruned to eliminate duplicates Z: 64 31.288 2.050 0.537 0.489 0.921 0.635 CB 1.374 62 residues pruned to eliminate duplicates Z: 8 15.690 2.172 0.385 0.848 1.000 0.714 CA 1.462 8 residues pruned to eliminate duplicates Z: 65 34.395 2.047 0.584 0.476 0.906 0.547 CB 1.499 65 residues pruned to eliminate duplicates Z: 37 24.382 1.991 0.460 0.537 0.917 0.611 CB 1.471 37 residues pruned to eliminate duplicates Z: 19 14.073 1.861 0.589 0.476 0.889 0.556 CB 1.293 19 residues pruned to eliminate duplicates Z: 54 32.618 2.051 0.555 0.615 0.887 0.698 CB 1.420 74 residues pruned to eliminate duplicates Z: 12 17.626 1.951 0.891 0.690 0.909 0.455 CA 1.331 12 residues pruned to eliminate duplicates Z: 87 43.149 2.026 0.676 0.537 0.907 0.605 CB 1.457 83 residues pruned to eliminate duplicates Z: 19 30.042 2.082 0.799 0.781 1.000 0.778 CA 1.475 19 residues pruned to eliminate duplicates Z: 20 29.778 2.191 0.533 0.762 1.000 0.789 CA 1.612 20 residues pruned to eliminate duplicates Z: 18 33.267 2.278 0.576 0.831 1.000 0.882 CA 1.689 18 residues pruned to eliminate duplicates Z: 20 31.824 2.249 0.626 0.734 0.947 0.737 CA 1.708 20 residues pruned to eliminate duplicates Z: 21 29.286 2.140 0.631 0.788 0.950 0.750 CA 1.533 21 residues pruned to eliminate duplicates Z: 19 31.471 2.226 0.666 0.775 1.000 0.778 CA 1.569 19 residues pruned to eliminate duplicates Z: 18 37.473 2.268 0.843 0.791 1.000 0.765 CA 1.684 18 residues pruned to eliminate duplicates Z: 20 34.515 2.217 0.764 0.779 0.947 0.842 CA 1.671 20 residues pruned to eliminate duplicates Z: 15 33.092 2.252 0.828 0.869 0.929 0.643 CB 1.689 15 residues pruned to eliminate duplicates Z: 20 34.626 2.222 0.660 0.797 1.000 0.579 CA 1.661 20 residues pruned to eliminate duplicates Z: 22 35.079 2.099 0.894 0.757 0.952 0.762 CA 1.608 20 residues pruned to eliminate duplicates Z: 16 36.921 2.181 0.916 0.908 1.000 0.667 CA 1.620 17 residues pruned to eliminate duplicates Z: 16 30.153 2.148 0.996 0.868 0.867 0.267 CB 1.531 16 residues pruned to eliminate duplicates Z: 25 26.744 1.996 0.808 0.657 0.833 0.458 CB 1.570 24 residues pruned to eliminate duplicates Z: 16 36.196 2.144 0.967 0.899 1.000 0.467 CB 1.584 17 residues pruned to eliminate duplicates Z: 10 11.707 1.781 0.291 0.802 1.000 0.778 CB 1.304 10 residues pruned to eliminate duplicates Z: 11 13.707 1.658 0.630 0.813 1.000 0.600 CB 1.221 11 residues pruned to eliminate duplicates Z: 13 4.780 1.724 0.260 0.202 0.750 0.500 CB 1.207 13 residues pruned to eliminate duplicates Z: 13 11.029 1.948 0.580 0.517 0.833 0.583 CB 1.221 13 residues pruned to eliminate duplicates Z: 17 12.053 1.879 0.586 0.490 0.812 0.562 CB 1.257 17 residues pruned to eliminate duplicates Z: 16 10.952 1.849 0.492 0.542 0.933 0.533 CB 1.054 16 residues pruned to eliminate duplicates Z: 17 12.766 1.870 0.691 0.514 0.875 0.625 CB 1.138 17 residues pruned to eliminate duplicates Z: 10 14.763 1.803 0.769 0.776 1.000 0.444 CB 1.209 9 residues pruned to eliminate duplicates Z: 6 5.184 1.592 1.120 0.243 1.000 0.600 CB 0.924 6 residues pruned to eliminate duplicates Z: 19 26.874 2.122 0.840 0.694 0.944 0.667 CA 1.439 19 residues pruned to eliminate duplicates Z: 18 32.517 2.148 0.859 0.747 1.000 0.647 CB 1.584 19 residues pruned to eliminate duplicates Z: 13 26.715 2.117 0.882 0.799 1.000 0.583 CA 1.490 13 residues pruned to eliminate duplicates Z: 21 28.560 2.034 0.976 0.664 1.000 0.500 CA 1.365 21 residues pruned to eliminate duplicates Z: 18 32.296 2.153 0.853 0.737 1.000 0.412 CA 1.588 18 residues pruned to eliminate duplicates Z: 11 21.337 2.254 0.961 0.781 0.800 0.500 CA 1.490 11 residues pruned to eliminate duplicates Z: 29 26.076 1.956 0.731 0.565 0.929 0.536 CB 1.472 29 residues pruned to eliminate duplicates Z: 13 21.029 2.052 0.808 0.806 0.917 0.250 CA 1.367 13 residues pruned to eliminate duplicates Z: 18 30.688 2.139 0.840 0.742 1.000 0.529 CA 1.522 18 residues pruned to eliminate duplicates Z: 21 24.489 2.066 0.822 0.634 0.900 0.200 CA 1.425 21 residues pruned to eliminate duplicates Z: 22 27.557 2.015 1.056 0.632 0.905 0.381 CA 1.418 22 residues pruned to eliminate duplicates Z: 12 26.406 2.123 1.178 0.890 1.000 0.273 CA 1.239 12 residues pruned to eliminate duplicates Z: 21 24.973 2.065 0.908 0.657 0.850 0.450 CA 1.441 21 residues pruned to eliminate duplicates Z: 25 23.162 2.014 0.601 0.651 0.833 0.625 CB 1.528 25 residues pruned to eliminate duplicates Z: 25 21.860 2.009 0.527 0.646 0.917 0.625 CB 1.385 25 residues pruned to eliminate duplicates Z: 23 22.078 2.059 0.534 0.661 0.864 0.500 CB 1.486 23 residues pruned to eliminate duplicates Z: 21 23.027 2.095 0.595 0.680 0.850 0.550 CB 1.536 21 residues pruned to eliminate duplicates Z: 22 19.297 2.021 0.678 0.657 0.810 0.524 CB 1.326 22 residues pruned to eliminate duplicates Z: 23 22.023 2.025 0.599 0.707 0.864 0.455 CB 1.390 23 residues pruned to eliminate duplicates Z: 16 20.430 2.152 0.608 0.576 0.867 0.600 CB 1.635 16 residues pruned to eliminate duplicates Z: 16 17.002 2.116 0.542 0.603 0.800 0.667 CB 1.525 16 residues pruned to eliminate duplicates Z: 21 18.681 2.041 0.429 0.493 0.950 0.600 CB 1.518 21 residues pruned to eliminate duplicates Z: 19 19.184 2.094 0.422 0.648 0.833 0.611 CA 1.587 19 residues pruned to eliminate duplicates Z: 20 14.705 2.014 0.620 0.521 0.737 0.263 CB 1.375 20 residues pruned to eliminate duplicates Z: 20 25.769 2.137 0.640 0.760 0.895 0.684 CB 1.497 21 residues pruned to eliminate duplicates Z: 17 25.355 1.998 0.785 0.825 1.000 0.812 CB 1.341 17 residues pruned to eliminate duplicates Z: 22 27.206 2.110 0.648 0.700 0.952 0.571 CB 1.493 22 residues pruned to eliminate duplicates Z: 23 21.467 2.049 0.474 0.749 0.864 0.545 CB 1.404 23 residues pruned to eliminate duplicates Z: 20 19.413 2.039 0.485 0.533 1.000 0.579 CB 1.424 20 residues pruned to eliminate duplicates Z: 22 15.500 1.989 0.289 0.464 0.952 0.524 CB 1.436 22 residues pruned to eliminate duplicates Z: 18 17.749 2.058 0.503 0.607 0.824 0.588 CB 1.527 18 residues pruned to eliminate duplicates Z: 26 11.727 1.831 0.279 0.420 0.840 0.480 CB 1.296 26 residues pruned to eliminate duplicates Z: 12 6.107 1.777 0.175 0.432 0.727 0.273 CB 1.301 12 residues pruned to eliminate duplicates Z: 12 11.989 1.979 0.255 0.624 0.909 0.636 CA 1.424 12 residues pruned to eliminate duplicates Z: 13 13.804 1.906 0.337 0.628 1.000 0.667 CB 1.386 12 residues pruned to eliminate duplicates Z: 13 14.431 1.886 0.569 0.634 0.833 0.417 CB 1.490 13 residues pruned to eliminate duplicates Z: 12 14.745 1.997 0.206 0.790 0.909 0.545 CA 1.574 12 residues pruned to eliminate duplicates Z: 13 18.159 1.897 0.641 0.671 1.000 0.583 CB 1.438 13 residues pruned to eliminate duplicates Z: 12 19.162 2.033 0.577 0.722 0.909 0.455 CB 1.623 12 residues pruned to eliminate duplicates Z: 13 14.505 1.949 0.543 0.625 0.833 0.583 CB 1.484 13 residues pruned to eliminate duplicates Z: 11 18.401 2.010 0.771 0.768 0.900 0.700 CB 1.432 11 residues pruned to eliminate duplicates Z: 13 15.268 1.876 0.668 0.645 0.833 0.500 CA 1.475 13 residues pruned to eliminate duplicates Z: 11 17.322 1.914 1.029 0.733 0.900 0.500 CB 1.271 11 residues pruned to eliminate duplicates 305 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 19 D: 10 E: 8 F: 7 G: 8 H: 62 I: 86 J: 16 K: 23 L: 24 M: 15 N: 12 CC for partial structure against native data = 27.79 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.476, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.541, Connect. = 0.705 for dens.mod. cycle 2 = 0.300, Contrast = 0.606, Connect. = 0.737 for dens.mod. cycle 3 = 0.300, Contrast = 0.599, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.741 for dens.mod. cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.593, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.591, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.590, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.589, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2467 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 493 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 38.556 2.330 0.934 0.891 1.000 0.800 CB 1.589 B: 17 32.554 2.248 0.790 0.907 1.000 1.000 CB 1.437 17 residues pruned to eliminate duplicates C: 17 35.784 2.223 0.946 0.915 1.000 0.938 CB 1.462 16 residues pruned to eliminate duplicates D: 11 18.064 2.055 0.288 0.887 1.000 0.900 CA 1.556 E: 13 17.478 2.093 0.628 0.803 0.833 0.417 CB 1.364 F: 16 37.047 2.300 0.959 0.935 0.933 0.733 CB 1.585 16 residues pruned to eliminate duplicates G: 11 20.672 2.118 0.589 0.874 0.900 0.900 CA 1.571 H: 35 21.530 1.952 0.404 0.528 0.853 0.559 CB 1.537 22 residues pruned to eliminate duplicates I: 13 19.112 2.090 0.572 0.755 1.000 0.750 CA 1.338 J: 15 28.392 2.186 0.517 0.909 1.000 0.929 CA 1.625 K: 12 17.433 1.989 0.297 0.912 1.000 0.818 CB 1.443 L: 28 20.848 1.976 0.435 0.446 0.963 0.556 CA 1.553 M: 11 22.085 2.086 0.737 0.820 1.000 0.600 CA 1.460 13 residues pruned to eliminate duplicates N: 12 26.331 2.219 0.766 0.915 1.000 0.818 CA 1.432 12 residues pruned to eliminate duplicates O: 25 21.607 1.998 0.734 0.475 0.833 0.542 CA 1.568 28 residues pruned to eliminate duplicates P: 21 15.100 1.785 0.472 0.637 0.850 0.550 CA 1.330 Q: 10 18.900 2.256 0.519 0.821 0.778 0.778 CA 1.789 10 residues pruned to eliminate duplicates R: 10 17.605 2.287 0.632 0.816 0.667 0.556 CA 1.792 10 residues pruned to eliminate duplicates S: 14 24.106 2.212 0.378 0.875 1.000 0.846 CA 1.595 14 residues pruned to eliminate duplicates T: 12 19.281 2.229 0.522 0.843 0.818 0.636 CA 1.560 12 residues pruned to eliminate duplicates U: 23 24.089 2.217 0.370 0.631 0.864 0.545 CB 1.731 23 residues pruned to eliminate duplicates V: 16 25.006 2.054 0.768 0.896 0.933 0.400 CB 1.365 15 residues pruned to eliminate duplicates W: 15 25.797 2.082 0.735 0.911 1.000 0.714 CB 1.353 10 residues pruned to eliminate duplicates X: 10 14.428 1.849 0.553 0.766 1.000 0.333 CB 1.323 Y: 14 29.269 2.257 0.537 0.948 1.000 1.000 CB 1.616 15 residues pruned to eliminate duplicates Z: 13 31.135 2.274 0.722 0.921 1.000 0.750 CB 1.616 13 residues pruned to eliminate duplicates Z: 20 25.575 2.066 0.814 0.607 0.947 0.789 CB 1.492 20 residues pruned to eliminate duplicates Z: 13 14.955 1.927 0.296 0.813 0.917 0.667 CB 1.436 12 residues pruned to eliminate duplicates Z: 42 31.088 2.028 0.463 0.607 0.927 0.732 CB 1.594 35 residues pruned to eliminate duplicates Z: 14 24.029 2.152 0.557 0.880 1.000 0.769 CA 1.441 14 residues pruned to eliminate duplicates Z: 10 20.031 2.206 0.299 0.887 1.000 0.889 CB 1.679 11 residues pruned to eliminate duplicates Z: 11 17.540 2.128 0.467 0.739 1.000 0.800 CA 1.434 11 residues pruned to eliminate duplicates Z: 12 18.401 1.994 0.409 0.876 0.909 0.818 CA 1.578 12 residues pruned to eliminate duplicates Z: 9 15.880 2.067 0.525 0.882 1.000 0.875 CA 1.289 Z: 11 13.945 2.085 0.034 0.848 1.000 0.900 CB 1.517 11 residues pruned to eliminate duplicates Z: 13 8.448 1.731 0.408 0.390 0.833 0.583 N 1.348 9 residues pruned to eliminate duplicates Z: 10 14.877 1.849 0.397 0.814 1.000 0.556 CB 1.462 10 residues pruned to eliminate duplicates Z: 35 29.831 2.082 0.388 0.664 0.882 0.647 CA 1.724 35 residues pruned to eliminate duplicates Z: 10 22.093 2.137 0.534 0.901 1.000 0.778 CB 1.603 10 residues pruned to eliminate duplicates Z: 14 23.644 2.232 0.494 0.866 0.923 0.846 CB 1.560 14 residues pruned to eliminate duplicates Z: 8 10.814 2.008 0.249 0.794 0.857 0.714 CB 1.469 8 residues pruned to eliminate duplicates Z: 17 32.016 2.207 1.004 0.913 0.938 0.875 CB 1.366 17 residues pruned to eliminate duplicates Z: 15 33.628 2.200 0.775 0.902 1.000 0.786 CB 1.643 15 residues pruned to eliminate duplicates Z: 10 14.194 1.909 0.811 0.778 0.889 0.667 CA 1.205 10 residues pruned to eliminate duplicates Z: 14 29.040 2.187 0.743 0.882 1.000 0.769 CA 1.529 14 residues pruned to eliminate duplicates Z: 14 27.834 2.196 0.867 0.898 0.923 0.846 CB 1.459 14 residues pruned to eliminate duplicates Z: 16 24.293 2.276 0.211 0.908 1.000 0.933 CA 1.616 16 residues pruned to eliminate duplicates Z: 10 19.277 2.178 0.654 0.806 1.000 0.778 CA 1.366 10 residues pruned to eliminate duplicates Z: 19 9.840 1.904 0.450 0.304 0.778 0.500 CB 1.345 Z: 22 22.321 2.111 0.454 0.558 0.905 0.667 CA 1.658 23 residues pruned to eliminate duplicates Z: 12 20.565 2.004 0.706 0.854 0.909 0.909 CA 1.474 12 residues pruned to eliminate duplicates Z: 16 38.986 2.303 1.046 0.905 1.000 0.667 CB 1.520 17 residues pruned to eliminate duplicates Z: 12 13.510 1.961 0.210 0.910 0.909 0.636 CA 1.339 11 residues pruned to eliminate duplicates Z: 26 19.103 1.924 0.572 0.474 0.880 0.640 CA 1.473 19 residues pruned to eliminate duplicates Z: 12 19.834 2.104 0.555 0.796 0.909 0.727 CA 1.551 12 residues pruned to eliminate duplicates Z: 10 14.410 1.830 0.731 0.753 0.889 0.556 CB 1.361 10 residues pruned to eliminate duplicates Z: 11 20.450 2.125 0.419 0.828 0.900 0.800 CA 1.794 11 residues pruned to eliminate duplicates Z: 16 41.836 2.294 1.125 0.911 1.000 0.867 CB 1.571 16 residues pruned to eliminate duplicates Z: 19 19.932 2.104 0.469 0.606 0.944 0.667 CB 1.456 19 residues pruned to eliminate duplicates Z: 7 7.586 1.907 0.329 0.637 1.000 0.833 CB 1.074 Z: 11 16.282 2.068 0.562 0.760 1.000 0.900 CA 1.265 11 residues pruned to eliminate duplicates Z: 8 10.518 1.886 0.565 0.546 0.857 0.429 CB 1.502 Z: 8 7.788 1.795 0.516 0.464 0.714 0.714 N 1.570 Z: 10 23.450 2.186 0.596 0.865 1.000 0.444 CA 1.642 11 residues pruned to eliminate duplicates Z: 9 12.110 1.759 0.568 0.689 1.000 0.625 N 1.305 8 residues pruned to eliminate duplicates Z: 30 33.702 2.149 0.796 0.664 0.931 0.621 CB 1.496 21 residues pruned to eliminate duplicates Z: 10 13.978 2.124 0.013 0.896 1.000 0.889 CB 1.553 10 residues pruned to eliminate duplicates Z: 12 14.037 1.892 0.252 0.829 0.909 0.727 CA 1.479 Z: 17 12.733 1.912 0.461 0.474 0.812 0.562 CB 1.439 17 residues pruned to eliminate duplicates Z: 7 17.951 2.071 0.699 0.870 1.000 0.833 CB 1.520 Z: 13 16.162 1.938 0.404 0.783 0.917 0.500 CB 1.458 13 residues pruned to eliminate duplicates Z: 7 4.373 1.790 0.569 0.434 0.667 0.500 CB 1.020 Z: 10 20.937 2.103 0.657 0.905 1.000 0.667 CB 1.425 10 residues pruned to eliminate duplicates Z: 6 5.367 1.659 0.249 0.533 0.800 0.400 N 1.402 Z: 8 3.781 1.734 0.575 0.278 0.714 0.286 CB 0.941 Z: 17 27.493 2.186 0.605 0.872 1.000 0.688 CB 1.428 17 residues pruned to eliminate duplicates Z: 17 25.019 2.010 0.818 0.821 0.938 0.750 CB 1.382 17 residues pruned to eliminate duplicates Z: 16 21.927 2.038 0.511 0.839 0.933 0.867 CB 1.472 16 residues pruned to eliminate duplicates Z: 17 29.733 2.218 0.770 0.890 0.938 0.688 CB 1.453 17 residues pruned to eliminate duplicates Z: 16 20.051 2.095 0.384 0.874 0.933 0.800 CA 1.393 16 residues pruned to eliminate duplicates Z: 11 18.488 1.962 0.342 0.870 1.000 0.800 N 1.620 11 residues pruned to eliminate duplicates Z: 14 10.508 1.764 0.430 0.464 0.846 0.538 CB 1.416 14 residues pruned to eliminate duplicates Z: 9 21.409 2.018 1.174 0.856 0.875 0.625 CA 1.454 9 residues pruned to eliminate duplicates Z: 11 17.093 2.018 0.307 0.900 1.000 0.900 CA 1.464 11 residues pruned to eliminate duplicates Z: 16 26.303 2.228 0.481 0.900 0.933 0.733 CA 1.575 16 residues pruned to eliminate duplicates Z: 16 16.418 1.796 0.485 0.839 0.933 0.733 CA 1.273 15 residues pruned to eliminate duplicates Z: 10 8.863 2.005 0.546 0.776 0.667 0.333 CB 1.120 10 residues pruned to eliminate duplicates Z: 10 24.956 2.250 0.649 0.893 0.889 0.778 CA 1.810 10 residues pruned to eliminate duplicates Z: 18 31.713 2.187 0.822 0.912 1.000 0.824 CB 1.368 18 residues pruned to eliminate duplicates Z: 8 7.524 1.928 -0.076 0.857 1.000 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 10 20.736 2.153 0.518 0.900 1.000 0.889 CA 1.510 10 residues pruned to eliminate duplicates Z: 11 15.516 2.045 0.575 0.757 0.900 0.800 CA 1.347 11 residues pruned to eliminate duplicates Z: 10 13.780 2.161 0.177 0.828 1.000 0.667 CA 1.360 10 residues pruned to eliminate duplicates Z: 12 20.787 1.980 0.770 0.848 1.000 0.727 CA 1.327 11 residues pruned to eliminate duplicates Z: 14 27.289 2.214 0.458 0.916 1.000 1.000 CA 1.656 14 residues pruned to eliminate duplicates Z: 11 18.072 1.906 0.551 0.870 1.000 0.800 CB 1.410 11 residues pruned to eliminate duplicates Z: 6 7.972 1.733 0.334 0.663 1.000 0.600 CB 1.326 6 residues pruned to eliminate duplicates Z: 13 24.216 1.925 0.878 0.847 1.000 0.583 CA 1.436 13 residues pruned to eliminate duplicates Z: 8 5.921 1.760 0.136 0.573 0.857 0.571 CB 1.217 6 residues pruned to eliminate duplicates Z: 12 25.291 2.236 0.781 0.830 0.909 0.727 CA 1.585 13 residues pruned to eliminate duplicates Z: 6 5.081 1.852 0.567 0.649 1.000 0.800 CB 0.681 Z: 7 2.451 1.674 0.012 0.473 0.833 0.333 CB 0.728 Z: 18 12.335 1.970 0.463 0.293 0.882 0.529 CB 1.483 19 residues pruned to eliminate duplicates Z: 35 31.423 2.124 0.441 0.634 0.912 0.735 CA 1.703 35 residues pruned to eliminate duplicates Z: 11 10.327 1.995 0.332 0.633 0.800 0.800 CB 1.356 11 residues pruned to eliminate duplicates Z: 24 36.457 2.326 0.685 0.785 1.000 0.696 CB 1.509 24 residues pruned to eliminate duplicates Z: 11 6.087 1.806 0.104 0.507 0.800 0.500 CB 1.198 7 residues pruned to eliminate duplicates Z: 8 13.009 2.040 0.480 0.577 1.000 0.857 CB 1.513 8 residues pruned to eliminate duplicates Z: 15 27.251 2.167 0.637 0.881 0.929 0.786 CB 1.601 15 residues pruned to eliminate duplicates Z: 17 11.424 1.917 0.379 0.510 0.812 0.438 CA 1.317 17 residues pruned to eliminate duplicates Z: 27 16.694 1.822 0.511 0.553 0.846 0.500 CB 1.334 37 residues pruned to eliminate duplicates Z: 11 21.542 2.153 0.765 0.762 0.800 0.600 CA 1.776 11 residues pruned to eliminate duplicates Z: 26 31.212 2.219 0.745 0.666 0.960 0.680 CB 1.441 26 residues pruned to eliminate duplicates Z: 13 21.410 2.132 0.725 0.812 0.917 0.667 CA 1.398 13 residues pruned to eliminate duplicates Z: 19 9.936 1.906 0.342 0.332 0.778 0.667 CB 1.415 19 residues pruned to eliminate duplicates Z: 14 24.657 2.142 0.526 0.850 1.000 0.846 CA 1.550 14 residues pruned to eliminate duplicates Z: 8 2.768 1.718 -0.057 0.562 0.714 0.429 CB 0.852 Z: 8 21.069 2.181 0.780 0.908 1.000 1.000 CA 1.457 8 residues pruned to eliminate duplicates Z: 16 23.825 2.082 0.494 0.838 1.000 0.933 CB 1.478 16 residues pruned to eliminate duplicates Z: 17 32.256 2.201 0.883 0.908 1.000 0.812 CB 1.382 17 residues pruned to eliminate duplicates Z: 24 28.129 2.016 0.852 0.642 0.913 0.696 CA 1.506 12 residues pruned to eliminate duplicates Z: 17 20.449 1.976 0.607 0.817 0.938 0.812 CA 1.303 17 residues pruned to eliminate duplicates Z: 10 9.334 1.971 0.446 0.394 0.889 0.667 N 1.373 Z: 9 20.063 2.177 0.560 0.897 0.875 0.375 CB 1.707 9 residues pruned to eliminate duplicates Z: 8 10.733 1.979 0.203 0.791 1.000 0.714 CB 1.321 7 residues pruned to eliminate duplicates Z: 9 4.131 1.659 0.287 0.360 0.750 0.625 N 1.061 9 residues pruned to eliminate duplicates Z: 11 6.579 1.790 0.515 0.511 0.900 0.600 CB 0.843 13 residues pruned to eliminate duplicates Z: 16 18.244 1.982 0.577 0.875 0.867 0.600 CB 1.265 16 residues pruned to eliminate duplicates Z: 8 7.233 1.958 -0.143 0.799 1.000 0.714 CB 1.254 8 residues pruned to eliminate duplicates Z: 9 16.918 2.018 0.696 0.912 1.000 0.750 CA 1.237 9 residues pruned to eliminate duplicates Z: 11 20.053 1.998 0.709 0.821 0.900 0.700 CB 1.563 12 residues pruned to eliminate duplicates Z: 7 3.157 1.527 -0.001 0.341 0.833 0.333 CA 1.206 Z: 16 13.061 1.862 0.700 0.467 0.733 0.667 CA 1.503 16 residues pruned to eliminate duplicates Z: 7 4.168 1.465 0.095 0.505 1.000 0.333 CB 1.055 Z: 11 15.043 1.811 0.798 0.891 1.000 0.700 CA 1.050 11 residues pruned to eliminate duplicates Z: 17 16.051 2.008 0.289 0.655 0.938 0.688 CA 1.431 17 residues pruned to eliminate duplicates Z: 10 18.609 2.158 0.282 0.885 1.000 0.889 CA 1.619 10 residues pruned to eliminate duplicates Z: 8 2.296 1.721 0.146 0.378 0.714 0.571 CB 0.701 Z: 12 18.262 1.981 0.552 0.830 0.818 0.636 CB 1.645 12 residues pruned to eliminate duplicates Z: 12 11.010 1.843 0.512 0.498 0.818 0.455 CB 1.460 12 residues pruned to eliminate duplicates Z: 10 17.116 1.981 0.989 0.816 0.889 0.778 CA 1.238 10 residues pruned to eliminate duplicates Z: 13 10.224 1.973 0.292 0.545 0.917 0.583 CB 1.208 10 residues pruned to eliminate duplicates Z: 7 5.844 1.878 -0.227 0.840 1.000 0.833 CB 1.227 7 residues pruned to eliminate duplicates Z: 17 20.109 1.951 0.470 0.865 1.000 0.938 CA 1.284 17 residues pruned to eliminate duplicates Z: 7 6.815 1.375 0.444 0.799 1.000 0.500 C 1.079 Z: 8 11.622 1.759 0.883 0.783 1.000 0.857 CB 1.033 Z: 7 9.054 1.771 0.950 0.655 0.833 0.833 CA 1.112 7 residues pruned to eliminate duplicates Z: 10 29.239 2.252 0.899 0.886 0.889 0.889 N 1.849 10 residues pruned to eliminate duplicates Z: 10 15.348 2.077 0.407 0.815 0.889 0.556 CB 1.498 10 residues pruned to eliminate duplicates Z: 11 18.232 1.976 0.315 0.907 1.000 1.000 CA 1.576 11 residues pruned to eliminate duplicates Z: 15 7.763 1.683 0.234 0.599 0.714 0.643 CA 1.272 11 residues pruned to eliminate duplicates Z: 27 33.975 2.194 0.814 0.721 0.962 0.731 CB 1.426 27 residues pruned to eliminate duplicates Z: 13 8.287 1.839 0.340 0.519 0.917 0.583 CB 1.039 5 residues pruned to eliminate duplicates Z: 11 8.148 1.871 0.486 0.352 0.900 0.700 CB 1.208 11 residues pruned to eliminate duplicates Z: 6 5.025 1.996 0.491 0.650 0.800 0.600 CB 0.821 Z: 28 12.548 1.816 0.640 0.455 0.741 0.519 CB 1.145 21 residues pruned to eliminate duplicates Z: 23 19.405 2.063 0.556 0.462 0.864 0.591 CA 1.551 23 residues pruned to eliminate duplicates Z: 6 4.355 1.456 0.369 0.794 0.800 0.600 CB 0.944 Z: 8 2.756 1.387 0.746 0.312 0.571 0.571 CA 0.926 5 residues pruned to eliminate duplicates Z: 13 21.628 2.075 0.758 0.787 0.917 0.833 CB 1.451 13 residues pruned to eliminate duplicates Z: 11 10.404 1.798 0.695 0.568 0.900 0.600 CB 1.122 11 residues pruned to eliminate duplicates Z: 7 5.474 1.914 -0.012 0.555 0.833 0.667 CB 1.345 6 residues pruned to eliminate duplicates Z: 12 15.450 1.843 0.550 0.750 1.000 0.455 CB 1.305 16 residues pruned to eliminate duplicates Z: 8 11.612 1.964 0.200 0.836 1.000 0.714 CA 1.394 8 residues pruned to eliminate duplicates Z: 10 16.429 1.842 0.615 0.804 1.000 0.667 CB 1.412 10 residues pruned to eliminate duplicates Z: 10 9.442 1.799 0.419 0.873 1.000 0.556 CB 0.898 10 residues pruned to eliminate duplicates Z: 7 12.946 2.035 0.417 0.901 1.000 1.000 CB 1.309 8 residues pruned to eliminate duplicates Z: 13 10.950 1.679 0.480 0.731 0.917 0.417 CB 1.127 14 residues pruned to eliminate duplicates Z: 27 23.176 1.973 0.626 0.493 0.962 0.654 CA 1.484 30 residues pruned to eliminate duplicates Z: 34 17.280 1.889 0.500 0.420 0.939 0.545 CB 1.228 16 residues pruned to eliminate duplicates Z: 18 9.776 1.690 0.438 0.416 0.941 0.529 CB 1.132 18 residues pruned to eliminate duplicates Z: 12 14.703 1.749 0.660 0.860 1.000 0.545 CB 1.123 12 residues pruned to eliminate duplicates Z: 9 13.637 1.920 0.640 0.873 1.000 0.625 CB 1.115 9 residues pruned to eliminate duplicates Z: 24 26.927 2.135 0.389 0.629 0.957 0.739 N 1.752 24 residues pruned to eliminate duplicates Z: 27 12.920 1.914 0.421 0.498 0.885 0.615 CB 1.054 28 residues pruned to eliminate duplicates Z: 17 11.040 1.703 0.173 0.488 1.000 0.625 CB 1.398 17 residues pruned to eliminate duplicates Z: 6 5.268 1.825 0.011 0.417 1.000 0.800 CB 1.392 Z: 11 11.235 1.964 0.338 0.794 0.800 0.500 CA 1.305 11 residues pruned to eliminate duplicates Z: 8 2.995 1.464 0.161 0.456 0.714 0.571 CB 0.975 Z: 7 14.025 2.233 0.476 0.639 1.000 0.667 CA 1.525 7 residues pruned to eliminate duplicates Z: 6 4.078 1.692 0.392 0.769 1.000 0.800 CB 0.610 Z: 13 13.536 1.859 0.536 0.747 0.833 0.667 CA 1.317 13 residues pruned to eliminate duplicates Z: 7 5.219 1.817 0.148 0.429 1.000 0.500 CB 1.100 9 1.735 1.501 0.025 0.367 0.625 0.500 CB 0.735 ? Z: 7 2.319 1.228 0.715 0.451 0.833 0.333 CB 0.568 Z: 11 9.950 1.755 0.677 0.407 0.900 0.800 CB 1.309 11 residues pruned to eliminate duplicates Z: 15 13.529 2.034 0.179 0.669 0.929 0.714 CA 1.389 15 residues pruned to eliminate duplicates Z: 14 9.766 1.838 0.898 0.361 0.846 0.538 CB 1.066 11 residues pruned to eliminate duplicates Z: 16 9.011 1.818 0.348 0.437 0.867 0.667 CB 1.170 15 residues pruned to eliminate duplicates Z: 20 21.154 1.969 0.590 0.534 0.947 0.579 CB 1.581 47 residues pruned to eliminate duplicates Z: 13 9.693 1.903 0.505 0.362 0.750 0.500 CB 1.511 11 residues pruned to eliminate duplicates Z: 15 14.263 1.934 0.448 0.572 0.929 0.571 CB 1.368 15 residues pruned to eliminate duplicates Z: 6 7.329 1.904 -0.112 0.812 1.000 1.000 CB 1.477 7 residues pruned to eliminate duplicates Z: 9 11.805 1.805 0.789 0.837 1.000 0.875 CB 0.966 Z: 12 13.068 1.732 0.609 0.916 1.000 0.818 CB 0.999 11 residues pruned to eliminate duplicates Z: 12 17.912 1.952 0.481 0.784 0.909 0.545 CA 1.601 12 residues pruned to eliminate duplicates Z: 20 21.281 2.174 0.358 0.614 1.000 0.737 CB 1.484 20 residues pruned to eliminate duplicates Z: 7 3.055 1.268 0.299 0.352 1.000 0.500 C 0.888 Z: 18 9.459 1.551 0.514 0.422 0.882 0.353 CB 1.201 Z: 16 14.219 1.815 0.703 0.431 1.000 0.467 CB 1.276 16 residues pruned to eliminate duplicates Z: 10 10.105 1.713 0.618 0.572 1.000 0.889 CB 1.134 6 1.874 1.413 0.251 0.298 0.600 0.400 CB 0.990 ? Z: 16 21.892 1.960 0.714 0.856 0.867 0.733 CB 1.432 16 residues pruned to eliminate duplicates Z: 10 15.846 1.977 0.389 0.811 1.000 0.778 CB 1.468 10 residues pruned to eliminate duplicates Z: 14 25.683 2.214 0.844 0.864 0.923 0.385 CB 1.386 14 residues pruned to eliminate duplicates 6 1.906 1.420 0.299 0.546 0.600 0.400 CB 0.736 ? Z: 24 17.754 1.942 0.553 0.519 0.870 0.609 CA 1.385 24 residues pruned to eliminate duplicates Z: 18 21.920 2.082 0.661 0.735 0.882 0.471 CB 1.411 18 residues pruned to eliminate duplicates Z: 7 4.853 1.342 0.407 0.800 0.833 0.833 O 0.968 Z: 13 18.606 1.949 0.895 0.651 0.833 0.750 CA 1.516 13 residues pruned to eliminate duplicates Z: 10 9.631 1.721 0.739 0.661 1.000 0.778 CB 0.924 10 residues pruned to eliminate duplicates Z: 8 15.657 1.942 0.902 0.780 1.000 0.857 CB 1.251 8 residues pruned to eliminate duplicates Z: 7 4.506 1.447 0.641 0.391 0.833 0.667 N 1.043 Z: 8 10.732 1.807 0.823 0.789 1.000 1.000 CB 0.956 8 residues pruned to eliminate duplicates Z: 10 21.092 2.094 0.817 0.887 0.889 0.556 CA 1.499 11 residues pruned to eliminate duplicates Z: 12 22.136 2.295 0.559 0.832 1.000 0.727 CA 1.400 12 residues pruned to eliminate duplicates Z: 20 27.733 2.093 0.923 0.730 0.895 0.632 CB 1.437 20 residues pruned to eliminate duplicates Z: 16 20.030 2.052 0.449 0.838 0.933 0.667 CB 1.393 16 residues pruned to eliminate duplicates Z: 11 10.691 1.777 0.424 0.891 0.900 0.900 CB 1.067 11 residues pruned to eliminate duplicates Z: 12 10.581 1.937 0.354 0.516 1.000 0.727 CB 1.197 12 residues pruned to eliminate duplicates Z: 12 19.181 1.826 0.638 0.816 1.000 0.818 CA 1.469 11 residues pruned to eliminate duplicates Z: 34 31.998 2.094 0.405 0.665 0.970 0.727 CA 1.676 34 residues pruned to eliminate duplicates Z: 8 10.132 2.078 0.007 0.872 1.000 0.857 CA 1.333 8 residues pruned to eliminate duplicates Z: 7 11.318 1.805 0.440 0.732 1.000 0.833 N 1.442 Z: 36 20.523 1.998 0.435 0.477 0.800 0.600 CB 1.547 36 residues pruned to eliminate duplicates Z: 21 26.896 2.186 0.338 0.659 1.000 0.700 CA 1.774 21 residues pruned to eliminate duplicates Z: 7 14.382 1.965 0.999 0.894 0.833 0.833 CB 1.287 7 residues pruned to eliminate duplicates Z: 24 20.113 2.042 0.387 0.651 0.913 0.696 CB 1.408 14 residues pruned to eliminate duplicates Z: 6 3.879 1.469 0.370 0.430 0.800 0.400 CB 1.159 4 residues pruned to eliminate duplicates Z: 6 4.263 1.710 -0.003 0.632 1.000 0.800 CB 0.988 4 residues pruned to eliminate duplicates Z: 12 9.983 1.994 0.687 0.488 0.636 0.545 CB 1.424 10 residues pruned to eliminate duplicates Z: 10 12.813 1.816 0.612 0.898 1.000 0.889 CA 1.043 10 residues pruned to eliminate duplicates Z: 8 3.762 1.274 0.688 0.586 0.857 0.571 CB 0.710 Z: 6 6.363 1.828 0.273 0.771 0.800 0.200 CA 1.203 6 residues pruned to eliminate duplicates Z: 11 11.910 1.898 0.501 0.837 0.700 0.500 CB 1.414 11 residues pruned to eliminate duplicates Z: 10 3.988 1.436 0.789 0.524 0.889 0.444 CB 0.569 7 residues pruned to eliminate duplicates Z: 9 4.680 1.736 0.223 0.314 0.750 0.375 CB 1.276 Z: 27 23.798 2.177 0.313 0.694 0.846 0.692 CB 1.616 27 residues pruned to eliminate duplicates Z: 21 24.788 2.040 0.712 0.654 0.950 0.750 CA 1.447 21 residues pruned to eliminate duplicates Z: 14 15.901 1.754 0.886 0.811 0.846 0.462 CA 1.202 14 residues pruned to eliminate duplicates Z: 16 29.658 2.012 0.906 0.883 1.000 0.867 CA 1.443 17 residues pruned to eliminate duplicates Z: 8 3.269 1.154 0.482 0.439 0.857 0.714 CB 0.897 Z: 9 7.047 1.795 0.052 0.878 1.000 1.000 CB 0.957 7 residues pruned to eliminate duplicates Z: 40 24.206 1.972 0.348 0.531 0.923 0.744 CB 1.532 41 residues pruned to eliminate duplicates Z: 17 29.536 2.204 0.524 0.816 1.000 0.750 CA 1.671 24 residues pruned to eliminate duplicates Z: 6 2.852 1.100 0.921 0.726 0.800 0.600 O 0.616 Z: 12 13.185 1.942 0.594 0.783 0.636 0.636 CB 1.574 12 residues pruned to eliminate duplicates Z: 11 8.281 1.800 0.470 0.501 0.900 0.400 CB 1.098 11 residues pruned to eliminate duplicates Z: 35 26.452 2.041 0.603 0.555 0.941 0.618 CB 1.396 33 residues pruned to eliminate duplicates Z: 7 7.864 1.706 0.220 0.691 1.000 0.667 CB 1.295 Z: 18 18.418 2.058 0.597 0.557 0.941 0.765 CA 1.367 18 residues pruned to eliminate duplicates Z: 15 8.321 1.841 0.354 0.332 0.786 0.429 N 1.364 14 residues pruned to eliminate duplicates Z: 12 11.642 1.861 0.362 0.573 1.000 0.545 CB 1.291 12 residues pruned to eliminate duplicates Z: 13 9.726 1.654 0.680 0.586 0.833 0.500 CB 1.117 13 residues pruned to eliminate duplicates Z: 10 12.106 1.864 1.036 0.465 0.778 0.556 CA 1.417 8 residues pruned to eliminate duplicates Z: 10 8.696 1.858 0.462 0.548 0.778 0.778 CB 1.309 10 residues pruned to eliminate duplicates Z: 12 11.954 2.070 0.617 0.586 0.818 0.727 CA 1.212 12 residues pruned to eliminate duplicates Z: 11 13.252 1.816 0.804 0.816 0.900 0.600 CA 1.079 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.355 1.412 0.048 0.433 0.800 0.600 CA 0.954 6 residues pruned to eliminate duplicates Z: 19 14.096 1.940 0.411 0.371 0.944 0.722 CB 1.476 19 residues pruned to eliminate duplicates 6 1.957 1.600 0.072 0.225 0.600 0.400 CB 1.173 ? 6 1.515 1.365 0.303 0.246 0.600 0.600 CB 0.851 ? Z: 6 5.040 1.471 0.832 0.300 1.000 0.600 N 1.046 Z: 8 9.335 2.003 -0.072 0.847 1.000 0.714 CA 1.409 8 residues pruned to eliminate duplicates Z: 8 13.651 1.962 0.454 0.829 1.000 0.571 CB 1.360 8 residues pruned to eliminate duplicates Z: 8 11.780 2.001 0.199 0.829 1.000 0.857 CB 1.397 8 residues pruned to eliminate duplicates Z: 9 10.919 1.888 0.377 0.720 0.875 0.625 CB 1.391 9 residues pruned to eliminate duplicates Z: 9 10.340 1.845 0.312 0.733 1.000 0.625 CA 1.225 9 residues pruned to eliminate duplicates Z: 9 10.315 1.846 0.487 0.628 0.875 0.750 CA 1.346 7 residues pruned to eliminate duplicates Z: 6 3.231 1.475 0.781 0.399 1.000 0.800 CA 0.611 6 residues pruned to eliminate duplicates Z: 24 37.624 2.365 0.813 0.723 0.957 0.565 CB 1.564 24 residues pruned to eliminate duplicates Z: 26 36.028 2.263 0.778 0.679 1.000 0.720 CB 1.519 26 residues pruned to eliminate duplicates Z: 26 35.156 2.272 0.620 0.660 1.000 0.760 CB 1.647 26 residues pruned to eliminate duplicates Z: 25 34.259 2.285 0.717 0.698 1.000 0.625 CB 1.487 25 residues pruned to eliminate duplicates Z: 25 33.876 2.279 0.667 0.683 1.000 0.542 CB 1.539 25 residues pruned to eliminate duplicates Z: 26 31.124 2.261 0.735 0.647 0.960 0.560 CB 1.441 26 residues pruned to eliminate duplicates Z: 25 33.409 2.337 0.614 0.653 1.000 0.500 CB 1.568 25 residues pruned to eliminate duplicates Z: 25 34.338 2.340 0.710 0.662 0.958 0.542 CB 1.573 25 residues pruned to eliminate duplicates Z: 25 36.462 2.288 0.781 0.713 0.958 0.667 CB 1.571 25 residues pruned to eliminate duplicates Z: 25 37.707 2.330 0.739 0.713 1.000 0.625 CB 1.566 25 residues pruned to eliminate duplicates Z: 27 31.934 2.154 0.745 0.718 1.000 0.577 CB 1.368 27 residues pruned to eliminate duplicates Z: 26 36.522 2.295 0.809 0.692 0.960 0.520 CB 1.538 26 residues pruned to eliminate duplicates Z: 16 37.944 2.330 1.061 0.875 0.933 0.733 CB 1.590 16 residues pruned to eliminate duplicates Z: 25 31.762 2.301 0.693 0.645 0.958 0.417 CB 1.517 25 residues pruned to eliminate duplicates Z: 26 31.555 2.254 0.761 0.700 0.920 0.720 CB 1.440 26 residues pruned to eliminate duplicates Z: 26 30.922 2.199 0.698 0.682 0.960 0.560 CB 1.459 26 residues pruned to eliminate duplicates Z: 26 34.320 2.252 0.772 0.688 0.960 0.680 CB 1.508 26 residues pruned to eliminate duplicates Z: 26 33.567 2.291 0.625 0.695 0.960 0.760 CB 1.572 26 residues pruned to eliminate duplicates Z: 26 37.112 2.237 0.782 0.689 1.000 0.760 CB 1.566 26 residues pruned to eliminate duplicates Z: 28 29.680 2.234 0.642 0.671 0.889 0.667 CB 1.496 28 residues pruned to eliminate duplicates Z: 27 34.045 2.274 0.670 0.714 0.962 0.731 CB 1.507 27 residues pruned to eliminate duplicates Z: 28 33.437 2.206 0.640 0.658 1.000 0.667 CB 1.537 28 residues pruned to eliminate duplicates Z: 29 32.341 2.147 0.732 0.659 0.964 0.464 CB 1.471 27 residues pruned to eliminate duplicates Z: 6 3.036 1.449 0.128 0.439 1.000 0.400 CB 0.885 6 residues pruned to eliminate duplicates Z: 39 26.642 2.016 0.331 0.609 0.921 0.632 CB 1.577 37 residues pruned to eliminate duplicates Z: 6 7.365 1.918 0.204 0.445 1.000 0.800 CB 1.509 6 residues pruned to eliminate duplicates Z: 36 30.109 2.131 0.352 0.665 0.914 0.714 CA 1.658 41 residues pruned to eliminate duplicates Z: 14 21.478 2.066 0.564 0.680 0.923 0.692 CA 1.693 14 residues pruned to eliminate duplicates Z: 42 30.068 2.048 0.419 0.570 0.927 0.659 CA 1.631 42 residues pruned to eliminate duplicates Z: 40 30.377 2.059 0.527 0.576 0.923 0.590 CB 1.557 40 residues pruned to eliminate duplicates Z: 11 20.857 2.210 0.415 0.872 0.900 0.600 CA 1.708 11 residues pruned to eliminate duplicates Z: 72 37.087 2.085 0.423 0.589 0.887 0.662 CB 1.535 82 residues pruned to eliminate duplicates Z: 11 23.659 2.260 0.779 0.778 0.800 0.700 CA 1.821 11 residues pruned to eliminate duplicates Z: 27 27.436 2.115 0.463 0.596 0.923 0.692 CB 1.719 27 residues pruned to eliminate duplicates Z: 32 22.441 2.010 0.457 0.496 0.871 0.581 CB 1.586 42 residues pruned to eliminate duplicates Z: 41 32.225 2.066 0.464 0.576 0.950 0.650 CB 1.648 41 residues pruned to eliminate duplicates Z: 24 26.394 2.149 0.516 0.649 0.870 0.739 CB 1.691 24 residues pruned to eliminate duplicates Z: 37 32.233 2.103 0.495 0.662 0.889 0.722 CB 1.655 37 residues pruned to eliminate duplicates Z: 20 17.178 1.965 0.467 0.524 0.895 0.632 CB 1.493 20 residues pruned to eliminate duplicates Z: 33 28.407 1.985 0.678 0.507 0.938 0.625 CB 1.597 33 residues pruned to eliminate duplicates Z: 34 29.200 2.167 0.343 0.676 0.939 0.758 CA 1.580 34 residues pruned to eliminate duplicates Z: 35 35.540 2.151 0.500 0.665 0.941 0.735 CB 1.722 35 residues pruned to eliminate duplicates Z: 22 13.918 1.872 0.306 0.541 0.810 0.476 CB 1.474 22 residues pruned to eliminate duplicates Z: 38 31.314 2.112 0.529 0.622 0.892 0.649 CB 1.593 38 residues pruned to eliminate duplicates Z: 19 12.221 1.915 0.231 0.534 0.889 0.556 CB 1.329 19 residues pruned to eliminate duplicates Z: 11 21.903 2.181 0.679 0.735 0.900 0.800 CA 1.702 11 residues pruned to eliminate duplicates Z: 13 17.319 1.981 0.495 0.690 0.917 0.750 CB 1.548 13 residues pruned to eliminate duplicates Z: 13 18.551 2.111 0.476 0.766 0.833 0.750 CB 1.629 13 residues pruned to eliminate duplicates Z: 14 13.503 1.700 0.584 0.664 0.923 0.615 CB 1.295 14 residues pruned to eliminate duplicates Z: 11 22.351 2.043 0.769 0.780 0.900 0.500 CA 1.698 11 residues pruned to eliminate duplicates Z: 11 23.259 2.195 0.917 0.821 0.800 0.800 CB 1.654 11 residues pruned to eliminate duplicates Z: 35 30.806 2.144 0.502 0.632 0.853 0.618 CA 1.700 35 residues pruned to eliminate duplicates Z: 16 18.877 2.052 0.647 0.615 0.867 0.533 CB 1.492 16 residues pruned to eliminate duplicates Z: 7 2.347 1.450 0.663 0.264 0.500 0.000 CB 1.041 7 residues pruned to eliminate duplicates Z: 44 24.621 1.968 0.673 0.425 0.837 0.512 CB 1.473 44 residues pruned to eliminate duplicates Z: 17 7.955 1.808 0.713 0.293 0.688 0.375 CB 1.178 17 residues pruned to eliminate duplicates Z: 15 10.876 1.787 0.796 0.301 0.786 0.286 CA 1.439 15 residues pruned to eliminate duplicates Z: 16 10.993 1.895 0.622 0.333 0.800 0.267 CB 1.385 16 residues pruned to eliminate duplicates Z: 18 11.976 1.835 0.481 0.434 0.824 0.412 N 1.390 18 residues pruned to eliminate duplicates Z: 27 20.648 2.009 0.627 0.451 0.885 0.654 CA 1.473 27 residues pruned to eliminate duplicates Z: 15 13.742 1.944 0.514 0.450 0.857 0.571 CA 1.533 15 residues pruned to eliminate duplicates Z: 58 33.953 2.032 0.573 0.514 0.930 0.596 CB 1.492 64 residues pruned to eliminate duplicates Z: 6 4.626 1.486 0.510 0.431 1.000 0.400 N 0.990 Z: 6 2.829 1.215 0.616 0.333 1.000 0.400 CA 0.774 6 residues pruned to eliminate duplicates Z: 33 22.227 1.997 0.579 0.423 0.906 0.500 CB 1.489 32 residues pruned to eliminate duplicates Z: 6 3.553 1.494 0.389 0.287 0.800 0.800 O 1.216 6 residues pruned to eliminate duplicates Z: 59 31.339 2.012 0.483 0.516 0.914 0.552 CB 1.486 59 residues pruned to eliminate duplicates Z: 52 25.648 1.983 0.582 0.459 0.863 0.588 CB 1.384 52 residues pruned to eliminate duplicates Z: 24 16.803 1.981 0.316 0.548 0.913 0.696 CB 1.405 24 residues pruned to eliminate duplicates Z: 36 25.586 2.071 0.419 0.561 0.971 0.657 CB 1.427 36 residues pruned to eliminate duplicates Z: 34 26.947 2.077 0.433 0.599 0.939 0.727 CB 1.527 34 residues pruned to eliminate duplicates Z: 12 7.902 1.881 0.390 0.407 0.818 0.545 CB 1.227 12 residues pruned to eliminate duplicates Z: 33 22.825 2.054 0.457 0.523 0.906 0.594 CB 1.455 33 residues pruned to eliminate duplicates Z: 17 8.319 1.786 0.458 0.352 0.875 0.500 CB 1.072 17 residues pruned to eliminate duplicates Z: 49 27.304 2.026 0.464 0.501 0.896 0.604 CB 1.482 49 residues pruned to eliminate duplicates Z: 35 26.609 2.051 0.487 0.573 0.941 0.588 CB 1.482 35 residues pruned to eliminate duplicates Z: 10 15.313 2.037 0.493 0.527 1.000 0.667 CB 1.634 10 residues pruned to eliminate duplicates Z: 36 27.347 2.060 0.532 0.579 0.943 0.600 CB 1.440 36 residues pruned to eliminate duplicates Z: 60 29.334 2.019 0.471 0.482 0.898 0.576 CB 1.458 60 residues pruned to eliminate duplicates Z: 54 35.263 2.072 0.518 0.573 0.943 0.698 CB 1.522 123 residues pruned to eliminate duplicates Z: 12 23.576 2.009 0.685 0.872 1.000 0.545 CB 1.530 12 residues pruned to eliminate duplicates Z: 33 28.003 2.084 0.515 0.606 0.969 0.625 CB 1.464 33 residues pruned to eliminate duplicates Z: 20 21.830 2.080 0.503 0.615 1.000 0.684 CB 1.437 20 residues pruned to eliminate duplicates Z: 33 24.830 2.037 0.522 0.574 0.875 0.656 CB 1.507 33 residues pruned to eliminate duplicates Z: 35 27.716 2.061 0.579 0.560 0.941 0.618 CB 1.463 35 residues pruned to eliminate duplicates Z: 26 16.173 1.955 0.398 0.540 0.880 0.560 CB 1.293 26 residues pruned to eliminate duplicates Z: 28 20.739 2.024 0.589 0.553 0.852 0.519 CB 1.383 28 residues pruned to eliminate duplicates Z: 58 28.330 1.977 0.408 0.504 0.912 0.561 CB 1.472 58 residues pruned to eliminate duplicates Z: 38 23.593 2.016 0.460 0.532 0.919 0.622 CB 1.391 38 residues pruned to eliminate duplicates Z: 67 33.006 2.032 0.489 0.502 0.879 0.576 CB 1.525 74 residues pruned to eliminate duplicates Z: 63 33.371 2.031 0.548 0.482 0.919 0.629 CB 1.492 63 residues pruned to eliminate duplicates Z: 33 26.539 2.076 0.527 0.584 0.938 0.625 CB 1.457 33 residues pruned to eliminate duplicates Z: 26 22.435 2.017 0.470 0.623 0.960 0.640 CB 1.404 26 residues pruned to eliminate duplicates Z: 22 13.407 1.888 0.551 0.400 0.905 0.429 CB 1.227 22 residues pruned to eliminate duplicates Z: 35 24.054 2.019 0.343 0.588 0.971 0.676 CB 1.441 35 residues pruned to eliminate duplicates Z: 33 26.432 2.051 0.648 0.564 0.969 0.625 CB 1.341 33 residues pruned to eliminate duplicates Z: 35 31.778 2.051 0.694 0.582 1.000 0.647 CB 1.450 35 residues pruned to eliminate duplicates Z: 63 34.902 2.008 0.593 0.517 0.952 0.565 CB 1.432 69 residues pruned to eliminate duplicates Z: 17 15.133 1.919 0.789 0.494 0.875 0.500 CB 1.267 17 residues pruned to eliminate duplicates Z: 14 14.997 1.884 0.916 0.519 0.769 0.308 N 1.471 14 residues pruned to eliminate duplicates Z: 69 26.884 1.935 0.644 0.408 0.824 0.529 CB 1.371 69 residues pruned to eliminate duplicates Z: 45 36.363 2.109 0.573 0.637 0.909 0.727 CB 1.599 46 residues pruned to eliminate duplicates 6 1.642 1.326 0.261 0.401 1.000 0.800 CA 0.487 ? Z: 6 3.219 1.492 0.969 0.141 0.600 0.400 O 1.274 6 residues pruned to eliminate duplicates Z: 18 27.251 2.206 0.475 0.757 0.941 0.706 CA 1.718 18 residues pruned to eliminate duplicates Z: 20 28.988 2.153 0.615 0.779 1.000 0.842 CA 1.495 18 residues pruned to eliminate duplicates Z: 14 26.731 2.225 0.484 0.928 1.000 0.923 CB 1.573 14 residues pruned to eliminate duplicates Z: 18 28.383 2.218 0.594 0.740 0.941 0.706 CA 1.668 18 residues pruned to eliminate duplicates Z: 17 32.953 2.253 0.724 0.754 1.000 0.750 CA 1.691 19 residues pruned to eliminate duplicates Z: 15 28.320 2.147 0.602 0.873 1.000 0.786 CB 1.602 15 residues pruned to eliminate duplicates Z: 20 29.024 2.130 0.724 0.756 0.947 0.737 CA 1.523 20 residues pruned to eliminate duplicates Z: 16 28.537 2.093 0.698 0.913 1.000 0.867 CB 1.468 16 residues pruned to eliminate duplicates Z: 20 29.313 2.174 0.723 0.706 0.895 0.684 CA 1.663 19 residues pruned to eliminate duplicates Z: 15 36.436 2.169 1.018 0.906 1.000 0.500 CB 1.582 14 residues pruned to eliminate duplicates Z: 14 31.096 2.250 1.017 0.881 0.923 0.692 CB 1.491 14 residues pruned to eliminate duplicates Z: 18 33.734 2.205 0.893 0.734 0.941 0.529 CB 1.688 18 residues pruned to eliminate duplicates Z: 20 32.965 2.156 0.954 0.673 0.947 0.316 CB 1.616 20 residues pruned to eliminate duplicates Z: 21 34.033 2.074 0.874 0.734 1.000 0.550 CB 1.586 21 residues pruned to eliminate duplicates Z: 19 38.278 2.196 0.930 0.807 1.000 0.389 CB 1.628 20 residues pruned to eliminate duplicates Z: 16 28.505 2.078 0.901 0.897 0.933 0.200 CB 1.428 16 residues pruned to eliminate duplicates Z: 16 17.375 1.937 0.585 0.650 0.933 0.467 CB 1.362 18 residues pruned to eliminate duplicates Z: 10 16.834 1.876 0.552 0.825 1.000 0.556 CB 1.455 10 residues pruned to eliminate duplicates Z: 17 10.397 1.867 0.343 0.461 0.812 0.250 CB 1.329 17 residues pruned to eliminate duplicates Z: 17 12.764 1.908 0.619 0.521 0.750 0.438 CB 1.349 17 residues pruned to eliminate duplicates Z: 9 9.003 1.983 0.567 0.573 0.750 0.375 CB 1.272 9 residues pruned to eliminate duplicates Z: 15 15.061 2.064 0.606 0.550 0.857 0.500 CB 1.350 15 residues pruned to eliminate duplicates Z: 16 14.072 2.002 0.671 0.500 0.867 0.467 CB 1.254 16 residues pruned to eliminate duplicates Z: 17 14.371 1.853 0.750 0.503 1.000 0.500 CB 1.104 17 residues pruned to eliminate duplicates Z: 15 12.712 2.040 0.625 0.537 0.786 0.643 CB 1.258 15 residues pruned to eliminate duplicates Z: 15 13.965 2.053 0.435 0.519 0.929 0.500 CB 1.339 15 residues pruned to eliminate duplicates Z: 15 16.717 2.080 0.590 0.571 0.929 0.500 CB 1.358 15 residues pruned to eliminate duplicates Z: 16 11.343 1.961 0.420 0.519 0.800 0.533 CB 1.290 16 residues pruned to eliminate duplicates Z: 12 9.275 1.984 0.424 0.505 0.727 0.636 N 1.354 12 residues pruned to eliminate duplicates Z: 7 8.096 1.998 0.444 0.562 0.833 0.667 CB 1.294 6 residues pruned to eliminate duplicates Z: 15 23.820 2.086 0.947 0.755 0.857 0.643 CA 1.457 15 residues pruned to eliminate duplicates Z: 20 27.878 2.172 0.748 0.661 0.947 0.526 CA 1.531 21 residues pruned to eliminate duplicates Z: 12 25.572 2.245 0.777 0.850 1.000 0.727 CA 1.431 12 residues pruned to eliminate duplicates Z: 23 31.160 2.116 0.805 0.644 1.000 0.409 CB 1.520 22 residues pruned to eliminate duplicates Z: 13 24.904 2.189 0.865 0.800 0.917 0.500 CA 1.478 13 residues pruned to eliminate duplicates Z: 21 26.668 2.016 0.855 0.588 1.000 0.500 CB 1.466 21 residues pruned to eliminate duplicates Z: 27 21.538 1.949 0.715 0.572 0.808 0.423 CB 1.460 27 residues pruned to eliminate duplicates Z: 18 31.672 2.194 0.804 0.727 1.000 0.529 CA 1.582 18 residues pruned to eliminate duplicates Z: 23 26.826 2.115 0.833 0.613 0.909 0.500 CB 1.458 23 residues pruned to eliminate duplicates Z: 22 28.150 2.144 0.760 0.621 0.905 0.476 CB 1.605 22 residues pruned to eliminate duplicates Z: 21 30.152 2.167 0.715 0.649 1.000 0.500 CA 1.580 21 residues pruned to eliminate duplicates Z: 23 26.309 2.102 0.796 0.636 0.909 0.318 CB 1.440 23 residues pruned to eliminate duplicates Z: 21 32.360 2.165 0.886 0.659 0.950 0.400 CB 1.610 21 residues pruned to eliminate duplicates Z: 15 23.183 2.183 1.042 0.662 0.857 0.429 CA 1.395 15 residues pruned to eliminate duplicates Z: 22 29.468 2.160 0.816 0.657 0.952 0.476 CB 1.488 22 residues pruned to eliminate duplicates Z: 20 29.880 2.074 0.773 0.726 1.000 0.632 CB 1.520 19 residues pruned to eliminate duplicates Z: 16 27.766 2.098 0.694 0.813 1.000 0.867 CB 1.536 22 residues pruned to eliminate duplicates Z: 16 26.339 2.077 0.665 0.799 1.000 0.733 CB 1.514 16 residues pruned to eliminate duplicates Z: 20 32.320 2.080 0.772 0.779 1.000 0.684 CB 1.573 23 residues pruned to eliminate duplicates Z: 16 22.120 2.086 0.619 0.816 0.867 0.667 CB 1.483 16 residues pruned to eliminate duplicates Z: 21 27.873 2.050 0.741 0.705 1.000 0.600 CB 1.450 21 residues pruned to eliminate duplicates Z: 16 22.817 2.108 0.782 0.638 0.933 0.600 CB 1.476 16 residues pruned to eliminate duplicates Z: 14 19.237 2.127 0.728 0.606 0.923 0.615 CB 1.422 14 residues pruned to eliminate duplicates Z: 21 15.476 1.937 0.455 0.570 0.800 0.450 CB 1.435 21 residues pruned to eliminate duplicates Z: 18 21.898 2.105 0.549 0.554 1.000 0.706 CA 1.546 18 residues pruned to eliminate duplicates Z: 15 23.051 2.126 0.535 0.668 1.000 0.643 CB 1.616 15 residues pruned to eliminate duplicates Z: 18 14.672 1.990 0.414 0.525 0.824 0.647 CB 1.498 18 residues pruned to eliminate duplicates Z: 20 19.191 2.046 0.536 0.509 0.947 0.684 CB 1.465 20 residues pruned to eliminate duplicates Z: 18 20.476 2.043 0.830 0.620 0.882 0.588 CB 1.344 18 residues pruned to eliminate duplicates Z: 17 21.758 2.108 0.692 0.565 0.938 0.562 CB 1.527 17 residues pruned to eliminate duplicates Z: 9 5.873 1.813 0.058 0.471 0.875 0.500 CB 1.274 9 residues pruned to eliminate duplicates Z: 17 18.717 2.152 0.510 0.571 0.875 0.750 CA 1.537 17 residues pruned to eliminate duplicates Z: 18 14.331 2.033 0.335 0.459 0.941 0.706 CA 1.419 18 residues pruned to eliminate duplicates Z: 17 15.502 2.040 0.212 0.554 1.000 0.875 CA 1.486 17 residues pruned to eliminate duplicates Z: 10 5.644 1.786 0.043 0.279 1.000 0.778 CB 1.297 10 residues pruned to eliminate duplicates Z: 19 14.163 1.968 0.243 0.488 1.000 0.722 CA 1.381 19 residues pruned to eliminate duplicates Z: 28 14.258 1.797 0.269 0.410 0.889 0.407 CA 1.487 28 residues pruned to eliminate duplicates Z: 17 9.094 1.831 0.290 0.461 0.812 0.500 CB 1.232 17 residues pruned to eliminate duplicates Z: 11 7.557 1.959 0.397 0.473 0.800 0.500 CB 1.122 30 residues pruned to eliminate duplicates Z: 10 5.985 1.831 0.444 0.342 0.778 0.444 N 1.152 Z: 12 9.672 1.544 0.297 0.835 1.000 0.909 CA 1.091 12 residues pruned to eliminate duplicates Z: 7 7.092 1.682 0.352 0.769 0.833 0.500 CB 1.204 7 residues pruned to eliminate duplicates Z: 7 5.509 1.854 0.186 0.732 0.833 0.500 CB 0.996 Z: 7 6.022 1.828 0.128 0.693 0.833 0.500 CB 1.200 7 residues pruned to eliminate duplicates Z: 12 17.422 1.924 0.522 0.753 1.000 0.818 CB 1.431 12 residues pruned to eliminate duplicates Z: 10 12.836 1.829 0.300 0.781 1.000 0.556 CB 1.405 9 residues pruned to eliminate duplicates Z: 11 20.120 1.972 0.664 0.792 1.000 0.700 CB 1.501 12 residues pruned to eliminate duplicates Z: 12 18.465 1.836 0.955 0.871 0.909 0.727 CB 1.244 11 residues pruned to eliminate duplicates Z: 12 13.954 1.888 0.700 0.767 0.818 0.636 CB 1.264 12 residues pruned to eliminate duplicates Z: 11 20.034 1.956 0.788 0.889 0.900 0.700 CB 1.449 11 residues pruned to eliminate duplicates Z: 11 18.286 2.009 0.721 0.784 1.000 0.700 CB 1.302 11 residues pruned to eliminate duplicates Z: 12 15.957 1.965 0.526 0.780 0.909 0.818 CB 1.379 12 residues pruned to eliminate duplicates Z: 13 18.055 1.832 0.893 0.685 0.917 0.583 CB 1.383 12 residues pruned to eliminate duplicates Z: 11 22.415 1.997 0.979 0.855 0.900 0.600 CB 1.472 13 residues pruned to eliminate duplicates 277 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 7 D: 8 E: 7 F: 6 G: 11 H: 7 I: 8 J: 19 K: 8 L: 85 M: 27 N: 23 O: 20 P: 12 Q: 12 CC for partial structure against native data = 22.88 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.462, Connect. = 0.672 for dens.mod. cycle 1 = 0.300, Contrast = 0.533, Connect. = 0.698 for dens.mod. cycle 2 = 0.300, Contrast = 0.595, Connect. = 0.731 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.591, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.589, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.589, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.588, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.588, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.587, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2426 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 485 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 18.811 2.069 0.190 0.927 1.000 0.800 CB 1.693 B: 11 19.979 2.180 0.442 0.790 1.000 0.500 CB 1.557 C: 12 20.973 2.199 0.618 0.882 1.000 0.818 CA 1.286 D: 15 18.697 1.987 0.823 0.927 1.000 0.857 CB 0.967 E: 15 17.351 1.955 0.799 0.903 0.929 0.500 CB 1.013 15 residues pruned to eliminate duplicates F: 6 3.712 1.896 0.645 0.299 0.600 0.400 CA 1.110 G: 16 19.816 2.087 0.302 0.847 0.933 0.733 CB 1.498 11 residues pruned to eliminate duplicates H: 15 18.960 2.142 0.384 0.880 0.929 0.857 CA 1.334 I: 46 30.468 2.053 0.544 0.539 0.889 0.622 CB 1.551 11 residues pruned to eliminate duplicates J: 16 19.023 1.932 0.871 0.909 1.000 0.867 CB 0.964 15 residues pruned to eliminate duplicates K: 19 11.974 1.905 0.586 0.334 0.778 0.444 CA 1.441 13 residues pruned to eliminate duplicates L: 15 29.938 2.160 0.874 0.903 0.929 0.714 CB 1.518 15 residues pruned to eliminate duplicates M: 11 23.164 2.178 0.543 0.851 1.000 0.800 CB 1.613 12 residues pruned to eliminate duplicates N: 8 20.606 2.194 0.832 0.889 1.000 0.714 CA 1.394 O: 8 4.271 1.770 0.388 0.350 0.571 0.571 CB 1.352 P: 15 31.391 2.168 0.821 0.886 1.000 0.857 CA 1.534 15 residues pruned to eliminate duplicates Q: 16 26.122 2.089 0.643 0.893 0.933 0.733 CA 1.511 15 residues pruned to eliminate duplicates R: 19 21.646 1.956 0.673 0.723 0.833 0.667 CB 1.529 S: 14 29.294 2.221 0.841 0.912 0.923 0.615 CA 1.525 14 residues pruned to eliminate duplicates T: 7 13.551 2.014 0.404 0.814 1.000 0.833 N 1.489 U: 12 21.326 2.252 0.865 0.844 0.727 0.364 CA 1.567 12 residues pruned to eliminate duplicates V: 12 21.401 2.231 0.695 0.892 1.000 0.818 CA 1.226 12 residues pruned to eliminate duplicates W: 10 20.883 2.041 1.123 0.834 1.000 0.556 CA 1.204 8 residues pruned to eliminate duplicates X: 15 24.390 2.118 0.492 0.900 1.000 0.929 CA 1.473 15 residues pruned to eliminate duplicates Y: 8 10.462 2.027 0.002 0.797 1.000 0.571 CB 1.500 Z: 6 3.597 1.797 0.386 0.415 0.600 0.400 CB 1.176 Z: 7 15.434 2.148 0.450 0.733 1.000 0.667 CB 1.640 Z: 15 28.590 2.176 0.762 0.876 0.929 0.786 CB 1.560 15 residues pruned to eliminate duplicates Z: 9 13.233 2.108 0.459 0.842 0.875 0.875 CA 1.295 9 residues pruned to eliminate duplicates Z: 9 15.192 1.944 1.067 0.897 1.000 0.875 CB 0.956 9 residues pruned to eliminate duplicates Z: 16 19.748 2.163 0.496 0.655 0.933 0.533 CB 1.462 16 residues pruned to eliminate duplicates Z: 8 10.257 1.956 0.801 0.527 0.714 0.429 CA 1.500 8 residues pruned to eliminate duplicates Z: 10 15.585 1.806 0.883 0.732 0.889 0.556 CB 1.394 7 residues pruned to eliminate duplicates Z: 23 8.493 1.841 0.238 0.238 0.818 0.500 CB 1.316 Z: 11 21.909 2.064 0.451 0.888 1.000 0.900 N 1.668 12 residues pruned to eliminate duplicates Z: 11 15.957 2.001 0.442 0.856 0.900 0.800 CB 1.433 11 residues pruned to eliminate duplicates Z: 9 3.905 1.631 0.052 0.429 0.875 0.750 CB 0.990 Z: 7 11.784 1.996 0.161 0.865 1.000 0.667 N 1.521 7 residues pruned to eliminate duplicates Z: 13 16.989 2.246 0.112 0.930 1.000 1.000 CA 1.372 13 residues pruned to eliminate duplicates Z: 16 21.922 2.093 0.324 0.862 1.000 0.733 CB 1.499 16 residues pruned to eliminate duplicates Z: 12 23.211 2.275 0.903 0.863 0.909 0.727 CA 1.304 12 residues pruned to eliminate duplicates 7 1.976 1.586 0.114 0.418 0.667 0.333 N 0.746 ? Z: 12 21.971 2.046 0.425 0.877 1.000 0.909 CA 1.650 11 residues pruned to eliminate duplicates Z: 13 23.765 2.219 0.647 0.688 1.000 0.833 CA 1.581 13 residues pruned to eliminate duplicates Z: 13 23.190 2.141 0.771 0.830 1.000 0.750 CA 1.327 13 residues pruned to eliminate duplicates Z: 11 8.315 1.667 0.411 0.512 0.900 0.600 CB 1.228 Z: 11 28.878 2.409 0.974 0.887 0.900 0.600 CA 1.538 12 residues pruned to eliminate duplicates Z: 12 15.507 1.859 0.379 0.898 1.000 1.000 CB 1.305 Z: 19 12.578 1.804 0.497 0.616 0.778 0.722 CB 1.264 19 residues pruned to eliminate duplicates Z: 11 20.396 2.150 0.679 0.805 0.900 0.900 CA 1.522 11 residues pruned to eliminate duplicates Z: 8 14.956 2.154 0.625 0.862 0.857 0.714 CA 1.383 8 residues pruned to eliminate duplicates Z: 11 6.879 1.814 0.529 0.477 0.800 0.500 CB 1.004 Z: 16 23.942 2.134 0.426 0.834 1.000 0.933 CB 1.523 15 residues pruned to eliminate duplicates Z: 12 3.534 1.715 0.226 0.314 0.636 0.364 CB 0.978 Z: 9 15.485 2.121 0.431 0.781 0.875 0.500 CB 1.609 9 residues pruned to eliminate duplicates Z: 12 16.685 1.916 0.419 0.891 1.000 1.000 CB 1.330 12 residues pruned to eliminate duplicates Z: 7 17.422 2.171 0.496 0.808 1.000 0.833 CB 1.674 7 residues pruned to eliminate duplicates Z: 7 10.429 1.962 0.263 0.621 1.000 0.500 CB 1.533 9 residues pruned to eliminate duplicates Z: 15 24.865 2.167 0.504 0.873 0.929 0.786 CB 1.599 15 residues pruned to eliminate duplicates Z: 59 34.444 2.111 0.553 0.533 0.879 0.655 CB 1.518 56 residues pruned to eliminate duplicates Z: 10 6.518 1.783 0.439 0.350 0.667 0.667 CA 1.494 Z: 14 12.354 1.825 0.563 0.462 0.846 0.692 CA 1.476 10 residues pruned to eliminate duplicates Z: 23 20.709 1.906 0.396 0.638 0.955 0.727 CB 1.528 19 residues pruned to eliminate duplicates Z: 15 19.285 2.105 0.172 0.901 1.000 0.857 CA 1.492 15 residues pruned to eliminate duplicates Z: 11 18.246 2.012 0.819 0.818 0.900 0.500 CA 1.330 11 residues pruned to eliminate duplicates Z: 12 19.662 1.942 0.443 0.870 1.000 0.909 CA 1.544 12 residues pruned to eliminate duplicates Z: 19 22.374 1.991 0.532 0.678 0.889 0.722 CB 1.652 19 residues pruned to eliminate duplicates Z: 10 9.946 2.111 0.626 0.813 0.556 0.444 CA 1.324 10 residues pruned to eliminate duplicates Z: 12 9.003 1.647 0.403 0.560 1.000 0.455 CB 1.108 9 residues pruned to eliminate duplicates Z: 15 29.683 2.100 0.686 0.852 1.000 0.786 CA 1.657 16 residues pruned to eliminate duplicates Z: 11 16.319 1.946 0.690 0.830 0.800 0.600 CA 1.474 11 residues pruned to eliminate duplicates Z: 10 12.124 1.985 0.083 0.806 1.000 0.778 CA 1.440 Z: 12 12.496 1.838 0.555 0.822 0.909 0.636 CB 1.098 10 residues pruned to eliminate duplicates Z: 13 10.898 1.812 0.616 0.475 0.917 0.583 CB 1.202 13 residues pruned to eliminate duplicates Z: 7 4.640 1.868 0.562 0.371 0.500 0.500 CB 1.491 8 residues pruned to eliminate duplicates Z: 7 11.907 2.080 0.073 0.856 1.000 0.833 CA 1.606 7 residues pruned to eliminate duplicates Z: 10 22.110 2.181 0.721 0.907 1.000 0.889 CB 1.395 10 residues pruned to eliminate duplicates Z: 7 4.920 1.734 0.436 0.547 1.000 0.833 CB 0.770 7 residues pruned to eliminate duplicates Z: 11 17.060 1.780 0.572 0.801 1.000 0.800 CA 1.481 11 residues pruned to eliminate duplicates Z: 7 10.618 2.093 0.359 0.786 0.833 0.500 CB 1.422 7 residues pruned to eliminate duplicates Z: 16 26.430 2.119 0.751 0.785 0.933 0.533 CB 1.534 15 residues pruned to eliminate duplicates Z: 15 21.546 1.966 0.774 0.917 1.000 0.714 CB 1.165 16 residues pruned to eliminate duplicates Z: 14 21.812 2.116 0.684 0.652 1.000 0.846 CA 1.474 14 residues pruned to eliminate duplicates Z: 9 13.145 1.917 0.469 0.858 0.875 0.625 CB 1.389 Z: 9 13.832 1.949 0.420 0.659 0.875 0.875 CB 1.742 9 residues pruned to eliminate duplicates Z: 12 10.025 1.932 0.709 0.572 0.818 0.636 CB 1.044 Z: 6 8.239 2.034 0.445 0.563 1.000 0.600 CB 1.179 Z: 9 13.373 1.968 0.182 0.923 1.000 0.875 CA 1.429 9 residues pruned to eliminate duplicates Z: 14 18.377 2.134 0.494 0.521 0.923 0.615 CB 1.697 14 residues pruned to eliminate duplicates Z: 6 4.630 1.952 0.164 0.436 0.800 0.800 CA 1.217 6 residues pruned to eliminate duplicates Z: 12 8.222 1.830 0.313 0.451 1.000 0.818 CB 1.085 12 residues pruned to eliminate duplicates Z: 12 16.317 1.927 0.439 0.812 1.000 0.818 CB 1.352 12 residues pruned to eliminate duplicates Z: 26 15.195 1.854 0.402 0.512 0.840 0.600 CB 1.376 26 residues pruned to eliminate duplicates Z: 9 12.119 1.821 0.519 0.764 1.000 0.875 CB 1.226 9 residues pruned to eliminate duplicates Z: 8 6.542 1.881 0.300 0.406 1.000 0.429 CB 1.117 8 residues pruned to eliminate duplicates Z: 19 31.297 2.209 0.718 0.692 1.000 0.500 CA 1.631 13 residues pruned to eliminate duplicates Z: 6 8.700 1.960 0.698 0.806 0.800 0.600 CB 1.119 6 residues pruned to eliminate duplicates Z: 7 10.465 2.000 0.677 0.761 0.833 0.333 CB 1.212 7 residues pruned to eliminate duplicates Z: 15 18.041 1.887 0.367 0.883 0.929 0.786 CA 1.455 14 residues pruned to eliminate duplicates Z: 11 21.643 1.960 0.770 0.888 1.000 0.700 CB 1.422 11 residues pruned to eliminate duplicates Z: 7 8.892 1.937 0.800 0.720 0.667 0.667 CB 1.280 8 residues pruned to eliminate duplicates Z: 11 29.784 2.154 0.818 0.912 1.000 0.900 CB 1.704 11 residues pruned to eliminate duplicates Z: 13 12.726 1.772 0.198 0.840 1.000 0.833 CA 1.291 13 residues pruned to eliminate duplicates Z: 16 16.645 2.096 0.163 0.620 1.000 0.667 CA 1.575 16 residues pruned to eliminate duplicates Z: 15 13.425 1.958 0.357 0.502 0.929 0.571 CB 1.451 9 residues pruned to eliminate duplicates Z: 11 17.701 1.829 0.515 0.899 1.000 0.700 N 1.445 11 residues pruned to eliminate duplicates Z: 16 27.188 2.085 0.716 0.821 1.000 0.933 CB 1.486 16 residues pruned to eliminate duplicates Z: 9 11.593 1.931 0.269 0.871 0.875 0.750 CA 1.394 9 residues pruned to eliminate duplicates Z: 25 14.184 1.935 0.353 0.643 0.833 0.417 CB 1.162 25 residues pruned to eliminate duplicates Z: 16 10.259 1.746 0.566 0.507 0.800 0.600 CB 1.203 12 residues pruned to eliminate duplicates Z: 9 5.595 1.668 0.465 0.397 0.875 0.500 CB 1.031 9 residues pruned to eliminate duplicates Z: 18 18.245 2.090 0.338 0.649 0.882 0.647 CA 1.561 12 residues pruned to eliminate duplicates Z: 10 26.056 2.195 0.646 0.917 1.000 0.889 N 1.696 10 residues pruned to eliminate duplicates Z: 8 14.895 1.944 0.502 0.798 1.000 0.857 CB 1.486 8 residues pruned to eliminate duplicates Z: 10 20.531 1.872 0.717 0.921 1.000 0.889 N 1.498 10 residues pruned to eliminate duplicates Z: 21 12.130 1.879 0.443 0.391 0.900 0.600 CB 1.248 23 residues pruned to eliminate duplicates Z: 10 21.845 1.902 0.666 0.904 1.000 0.889 N 1.637 10 residues pruned to eliminate duplicates Z: 12 14.021 1.885 0.498 0.827 0.909 0.545 CB 1.241 12 residues pruned to eliminate duplicates Z: 7 5.326 1.662 0.337 0.413 0.833 0.667 CA 1.285 7 residues pruned to eliminate duplicates Z: 10 11.397 1.791 0.446 0.856 0.889 0.667 CA 1.217 10 residues pruned to eliminate duplicates Z: 15 8.249 1.878 0.276 0.468 0.714 0.357 CB 1.331 15 residues pruned to eliminate duplicates Z: 11 15.789 1.884 0.183 0.864 1.000 0.900 CA 1.642 11 residues pruned to eliminate duplicates Z: 13 19.379 2.150 0.328 0.894 1.000 0.833 CA 1.406 13 residues pruned to eliminate duplicates Z: 11 10.632 1.893 0.203 0.809 0.900 0.800 CA 1.253 11 residues pruned to eliminate duplicates Z: 8 9.434 1.973 0.324 0.664 1.000 0.571 CB 1.174 8 residues pruned to eliminate duplicates Z: 19 16.096 1.997 0.423 0.447 0.944 0.722 CB 1.493 20 residues pruned to eliminate duplicates Z: 17 15.278 1.895 0.719 0.912 0.938 0.938 CB 0.886 17 residues pruned to eliminate duplicates Z: 15 16.926 2.010 0.290 0.868 1.000 0.857 CA 1.275 15 residues pruned to eliminate duplicates Z: 6 6.595 1.863 0.470 0.587 0.800 0.800 CA 1.238 7 residues pruned to eliminate duplicates Z: 9 13.880 2.012 0.640 0.827 0.875 0.625 CB 1.281 9 residues pruned to eliminate duplicates Z: 24 11.185 1.762 0.405 0.458 0.870 0.435 CB 1.132 25 residues pruned to eliminate duplicates Z: 19 29.155 2.132 0.658 0.829 0.889 0.833 CA 1.646 16 residues pruned to eliminate duplicates Z: 10 5.638 1.762 0.090 0.531 0.778 0.444 CB 1.220 Z: 13 19.266 1.827 0.677 0.888 0.917 0.833 CA 1.428 11 residues pruned to eliminate duplicates Z: 8 14.606 1.932 0.444 0.819 1.000 0.714 CA 1.500 8 residues pruned to eliminate duplicates Z: 17 22.263 2.066 0.520 0.840 0.938 0.812 CA 1.410 17 residues pruned to eliminate duplicates Z: 8 6.607 1.846 0.270 0.454 1.000 0.429 N 1.116 8 residues pruned to eliminate duplicates Z: 11 9.707 1.994 0.313 0.620 0.800 0.700 CB 1.309 11 residues pruned to eliminate duplicates Z: 8 6.960 1.988 0.068 0.514 1.000 0.714 CB 1.223 8 residues pruned to eliminate duplicates Z: 27 20.811 1.935 0.694 0.730 1.000 0.654 CB 1.012 26 residues pruned to eliminate duplicates Z: 6 8.920 2.049 0.342 0.661 1.000 0.800 CB 1.250 7 residues pruned to eliminate duplicates Z: 8 8.157 1.809 1.140 0.568 0.714 0.571 N 1.045 Z: 12 14.437 1.732 0.502 0.831 0.909 0.818 CB 1.383 12 residues pruned to eliminate duplicates Z: 10 14.545 1.772 0.449 0.900 1.000 1.000 CA 1.349 9 residues pruned to eliminate duplicates Z: 27 19.880 1.899 0.697 0.719 0.962 0.769 CB 1.032 27 residues pruned to eliminate duplicates Z: 8 14.005 1.872 0.563 0.865 1.000 0.857 CA 1.325 7 residues pruned to eliminate duplicates Z: 10 14.122 1.822 0.453 0.792 1.000 0.778 CB 1.376 10 residues pruned to eliminate duplicates Z: 22 24.600 2.089 0.508 0.730 0.952 0.571 CA 1.455 22 residues pruned to eliminate duplicates Z: 8 17.254 1.984 0.617 0.785 1.000 0.714 CB 1.582 8 residues pruned to eliminate duplicates Z: 11 18.299 2.076 0.557 0.847 1.000 0.600 CB 1.329 11 residues pruned to eliminate duplicates Z: 26 19.261 2.071 0.372 0.503 0.840 0.640 CA 1.608 26 residues pruned to eliminate duplicates Z: 6 6.649 1.764 0.169 0.734 1.000 0.800 CB 1.169 6 residues pruned to eliminate duplicates Z: 22 22.589 2.051 0.461 0.586 0.952 0.571 CA 1.591 22 residues pruned to eliminate duplicates Z: 12 14.094 1.818 0.541 0.861 0.818 0.727 CA 1.362 12 residues pruned to eliminate duplicates Z: 12 5.061 1.652 0.240 0.391 0.727 0.545 CB 1.151 12 residues pruned to eliminate duplicates Z: 12 17.264 1.910 0.691 0.862 0.818 0.727 CB 1.446 12 residues pruned to eliminate duplicates Z: 10 9.232 1.641 0.460 0.771 1.000 0.778 CB 1.011 10 residues pruned to eliminate duplicates Z: 12 21.738 2.065 0.599 0.779 1.000 0.818 CA 1.552 12 residues pruned to eliminate duplicates Z: 23 23.726 2.063 0.590 0.553 0.909 0.682 CB 1.611 29 residues pruned to eliminate duplicates Z: 12 21.593 1.973 0.847 0.850 0.909 0.545 CB 1.456 12 residues pruned to eliminate duplicates Z: 11 9.948 1.745 0.386 0.729 0.900 0.600 CB 1.176 11 residues pruned to eliminate duplicates Z: 7 7.673 1.684 0.173 0.786 1.000 0.833 N 1.233 7 residues pruned to eliminate duplicates Z: 10 14.348 1.820 0.497 0.899 1.000 0.778 CA 1.255 10 residues pruned to eliminate duplicates Z: 26 20.697 1.916 0.820 0.684 0.920 0.760 CB 1.089 26 residues pruned to eliminate duplicates Z: 9 13.485 1.897 0.630 0.864 0.875 0.875 CB 1.291 10 residues pruned to eliminate duplicates Z: 15 28.796 2.165 0.683 0.900 1.000 0.857 CA 1.509 15 residues pruned to eliminate duplicates Z: 6 3.058 1.737 0.138 0.423 0.800 0.600 CA 0.936 Z: 15 16.676 1.963 0.583 0.885 0.929 0.500 CB 1.115 15 residues pruned to eliminate duplicates Z: 16 23.732 2.075 0.771 0.812 0.933 0.867 CB 1.362 16 residues pruned to eliminate duplicates Z: 7 12.765 2.094 0.318 0.649 1.000 0.833 CB 1.644 7 residues pruned to eliminate duplicates Z: 17 13.674 1.971 0.492 0.380 0.938 0.688 CB 1.409 16 residues pruned to eliminate duplicates Z: 6 5.975 1.435 0.849 0.683 0.800 0.800 N 1.065 Z: 9 4.239 1.798 0.073 0.481 0.750 0.500 CB 1.056 Z: 11 21.498 2.040 0.807 0.849 1.000 0.500 CB 1.368 12 residues pruned to eliminate duplicates Z: 15 21.146 1.982 0.673 0.910 1.000 1.000 CB 1.209 15 residues pruned to eliminate duplicates Z: 8 6.461 1.675 0.422 0.616 0.857 0.571 CB 1.071 Z: 8 2.609 1.690 0.330 0.207 0.571 0.571 CB 1.086 8 residues pruned to eliminate duplicates Z: 9 4.988 1.821 0.190 0.373 0.750 0.500 CB 1.243 9 residues pruned to eliminate duplicates Z: 8 4.560 1.624 0.188 0.592 0.714 0.714 N 1.146 9 residues pruned to eliminate duplicates Z: 10 7.011 1.513 0.865 0.433 0.889 0.556 CB 0.999 Z: 10 22.200 2.152 0.557 0.918 1.000 1.000 CA 1.558 10 residues pruned to eliminate duplicates Z: 26 17.641 2.061 0.443 0.519 0.880 0.560 CB 1.323 26 residues pruned to eliminate duplicates Z: 14 8.552 1.702 0.626 0.561 0.923 0.692 CB 0.875 14 residues pruned to eliminate duplicates Z: 9 9.048 1.796 0.509 0.481 1.000 0.500 CB 1.203 9 residues pruned to eliminate duplicates Z: 7 9.431 1.968 0.237 0.588 1.000 0.833 CB 1.454 Z: 7 3.269 1.557 0.377 0.384 0.833 0.833 CA 0.845 Z: 15 9.973 1.749 0.558 0.578 0.714 0.571 CB 1.270 14 residues pruned to eliminate duplicates Z: 17 22.061 1.973 0.476 0.875 1.000 0.875 CB 1.377 17 residues pruned to eliminate duplicates Z: 11 8.289 1.876 0.387 0.437 0.800 0.400 CB 1.344 11 residues pruned to eliminate duplicates Z: 34 14.023 1.730 0.397 0.443 0.788 0.485 N 1.359 33 residues pruned to eliminate duplicates Z: 10 15.360 1.875 0.480 0.868 0.889 0.667 N 1.517 10 residues pruned to eliminate duplicates Z: 21 25.723 2.075 0.716 0.697 0.900 0.650 CB 1.499 21 residues pruned to eliminate duplicates Z: 6 8.095 1.877 0.140 0.628 1.000 0.800 N 1.500 Z: 8 5.187 1.617 0.241 0.451 0.857 0.571 CB 1.199 Z: 16 18.132 1.914 0.708 0.931 1.000 0.867 CB 1.000 16 residues pruned to eliminate duplicates Z: 12 19.956 1.946 0.494 0.850 1.000 0.636 CB 1.533 13 residues pruned to eliminate duplicates Z: 19 33.161 2.142 0.828 0.801 0.944 0.722 CA 1.624 19 residues pruned to eliminate duplicates Z: 11 17.882 1.995 0.446 0.906 1.000 1.000 CA 1.394 11 residues pruned to eliminate duplicates Z: 11 4.005 1.719 0.269 0.276 0.900 0.600 CB 0.831 11 residues pruned to eliminate duplicates 6 1.278 1.230 0.078 0.430 0.600 0.400 N 0.772 ? Z: 19 6.225 1.697 0.318 0.233 0.778 0.444 CB 1.150 19 residues pruned to eliminate duplicates Z: 8 13.332 1.805 0.943 0.751 1.000 0.857 CB 1.148 8 residues pruned to eliminate duplicates 7 1.474 1.392 0.065 0.409 0.833 0.500 N 0.536 ? Z: 7 10.593 1.676 0.649 0.723 1.000 0.667 CA 1.280 8 residues pruned to eliminate duplicates Z: 15 21.596 1.969 0.988 0.908 0.929 0.571 CB 1.128 15 residues pruned to eliminate duplicates Z: 10 10.156 1.855 0.162 0.876 0.889 0.778 CB 1.284 10 residues pruned to eliminate duplicates Z: 8 8.572 1.746 0.935 0.801 1.000 0.714 CB 0.737 8 residues pruned to eliminate duplicates Z: 9 17.031 1.960 0.560 0.914 1.000 0.875 CA 1.392 9 residues pruned to eliminate duplicates Z: 14 23.254 2.208 0.483 0.900 1.000 0.923 CA 1.407 14 residues pruned to eliminate duplicates Z: 10 2.365 1.604 0.295 0.266 0.667 0.333 CB 0.743 Z: 12 9.469 1.910 0.588 0.383 0.909 0.545 CB 1.172 11 residues pruned to eliminate duplicates Z: 13 18.982 1.790 0.739 0.904 1.000 0.583 CB 1.254 14 residues pruned to eliminate duplicates Z: 7 4.927 1.773 0.556 0.379 0.667 0.500 CA 1.245 Z: 11 7.763 1.534 0.253 0.582 1.000 0.600 CB 1.180 11 residues pruned to eliminate duplicates Z: 16 15.795 1.905 0.815 0.837 0.933 0.600 CB 0.945 17 residues pruned to eliminate duplicates Z: 13 13.136 1.818 0.768 0.821 0.667 0.500 CB 1.340 13 residues pruned to eliminate duplicates Z: 12 7.079 1.647 0.574 0.408 0.727 0.545 CB 1.247 12 residues pruned to eliminate duplicates Z: 11 8.956 1.891 0.418 0.613 0.900 0.700 CB 1.054 11 residues pruned to eliminate duplicates Z: 7 4.325 1.680 0.126 0.534 0.833 0.500 CB 1.083 7 residues pruned to eliminate duplicates Z: 9 5.225 1.748 0.218 0.403 0.750 0.625 N 1.282 9 residues pruned to eliminate duplicates Z: 11 7.917 1.777 0.291 0.600 0.900 0.400 CB 1.102 11 residues pruned to eliminate duplicates Z: 9 14.436 2.047 0.387 0.927 1.000 1.000 CA 1.259 9 residues pruned to eliminate duplicates Z: 14 14.983 1.858 0.473 0.776 0.923 0.769 CB 1.290 14 residues pruned to eliminate duplicates Z: 8 2.741 1.721 -0.038 0.552 0.571 0.429 CB 1.040 8 residues pruned to eliminate duplicates Z: 13 18.846 1.806 0.707 0.869 1.000 0.667 CA 1.289 13 residues pruned to eliminate duplicates Z: 17 13.936 1.911 0.295 0.450 0.938 0.562 CB 1.581 17 residues pruned to eliminate duplicates Z: 7 4.074 1.730 0.708 0.277 0.667 0.500 CB 1.086 7 1.766 1.685 0.268 0.246 0.500 0.333 CB 0.904 ? Z: 17 22.209 2.144 0.441 0.848 0.938 0.875 CA 1.422 17 residues pruned to eliminate duplicates Z: 6 4.105 1.390 0.642 0.488 0.800 0.800 N 1.018 Z: 13 20.019 2.124 0.671 0.602 1.000 0.667 CA 1.478 13 residues pruned to eliminate duplicates Z: 11 14.785 1.934 0.570 0.785 0.900 0.400 CB 1.330 11 residues pruned to eliminate duplicates Z: 17 13.833 1.809 0.846 0.884 0.938 0.875 CB 0.798 17 residues pruned to eliminate duplicates Z: 10 9.828 1.825 0.156 0.859 0.889 0.667 CA 1.285 10 residues pruned to eliminate duplicates Z: 15 19.785 1.974 0.745 0.919 1.000 0.929 CB 1.082 15 residues pruned to eliminate duplicates Z: 8 12.415 2.069 1.048 0.787 0.857 0.571 CA 1.004 8 residues pruned to eliminate duplicates Z: 7 4.723 1.685 0.096 0.632 1.000 0.500 CB 0.922 6 residues pruned to eliminate duplicates Z: 13 30.992 2.184 0.781 0.877 1.000 0.333 CB 1.671 13 residues pruned to eliminate duplicates Z: 14 14.325 2.047 0.424 0.543 0.923 0.615 CB 1.415 16 residues pruned to eliminate duplicates Z: 10 11.011 1.845 0.076 0.911 1.000 1.000 CA 1.310 10 residues pruned to eliminate duplicates 6 1.905 1.121 0.154 0.534 0.800 0.600 CA 0.796 ? Z: 12 9.193 1.738 0.135 0.757 1.000 0.727 CB 1.117 12 residues pruned to eliminate duplicates Z: 37 27.067 2.091 0.526 0.487 0.889 0.611 CB 1.612 37 residues pruned to eliminate duplicates 7 1.825 1.315 0.339 0.248 0.667 0.500 C 0.848 ? Z: 16 25.520 2.112 0.502 0.892 1.000 0.867 CB 1.492 16 residues pruned to eliminate duplicates Z: 34 24.047 2.095 0.420 0.530 0.939 0.667 CB 1.454 34 residues pruned to eliminate duplicates Z: 6 5.319 1.377 0.688 0.689 0.800 0.800 C 1.075 5 residues pruned to eliminate duplicates Z: 10 7.409 2.011 0.142 0.634 0.889 0.556 CB 1.067 10 residues pruned to eliminate duplicates Z: 15 19.175 1.940 0.685 0.859 1.000 0.714 CB 1.154 15 residues pruned to eliminate duplicates Z: 6 2.878 1.786 -0.259 0.562 0.800 0.600 CB 1.145 Z: 9 9.274 1.678 0.417 0.675 1.000 0.625 CB 1.174 6 residues pruned to eliminate duplicates Z: 26 17.291 1.917 0.828 0.706 0.880 0.600 CB 0.930 26 residues pruned to eliminate duplicates Z: 14 7.592 1.745 0.418 0.388 0.769 0.538 CB 1.246 14 residues pruned to eliminate duplicates Z: 10 5.364 1.510 0.913 0.439 0.889 0.556 CB 0.742 10 residues pruned to eliminate duplicates Z: 26 13.012 1.885 0.361 0.564 1.000 0.600 CB 0.953 26 residues pruned to eliminate duplicates Z: 8 2.803 1.411 0.387 0.328 1.000 0.571 N 0.654 Z: 8 5.007 1.714 0.863 0.374 0.714 0.571 CB 0.950 8 residues pruned to eliminate duplicates Z: 57 28.220 1.958 0.502 0.454 0.929 0.589 CB 1.447 57 residues pruned to eliminate duplicates Z: 6 5.405 1.802 0.316 0.426 1.000 0.600 CB 1.101 Z: 6 2.311 1.341 0.333 0.296 0.800 0.600 O 0.907 Z: 6 6.609 1.766 0.725 0.435 1.000 0.800 N 1.038 Z: 10 5.042 1.622 0.560 0.482 0.889 0.667 CA 0.761 10 residues pruned to eliminate duplicates Z: 17 10.396 1.853 0.440 0.477 0.875 0.750 CB 1.139 17 residues pruned to eliminate duplicates Z: 6 6.195 1.706 0.132 0.520 1.000 0.600 CA 1.406 5 residues pruned to eliminate duplicates Z: 8 2.850 1.615 0.117 0.410 0.714 0.571 CB 0.918 7 residues pruned to eliminate duplicates Z: 9 20.878 2.049 1.147 0.666 1.000 0.500 CA 1.439 9 residues pruned to eliminate duplicates Z: 9 7.479 1.600 0.531 0.484 0.875 0.625 CB 1.254 9 residues pruned to eliminate duplicates Z: 14 9.809 1.799 0.479 0.796 1.000 0.538 CB 0.789 14 residues pruned to eliminate duplicates Z: 7 8.499 1.783 0.147 0.624 1.000 0.667 N 1.509 Z: 18 23.834 2.077 0.751 0.653 0.882 0.471 CB 1.562 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.349 1.351 1.055 0.436 1.000 0.667 CB 0.683 Z: 7 6.378 1.341 0.879 0.554 0.833 0.667 N 1.176 7 residues pruned to eliminate duplicates Z: 6 2.899 1.413 0.497 0.288 0.800 0.400 N 0.973 6 residues pruned to eliminate duplicates Z: 8 6.161 1.335 0.484 0.598 1.000 0.286 N 1.071 Z: 7 5.433 1.431 0.407 0.698 1.000 0.667 CB 0.920 7 residues pruned to eliminate duplicates Z: 6 6.098 1.615 0.256 0.567 1.000 0.600 N 1.259 6 residues pruned to eliminate duplicates Z: 26 20.884 1.932 0.744 0.692 1.000 0.720 CB 1.040 26 residues pruned to eliminate duplicates Z: 25 18.381 1.950 0.653 0.681 1.000 0.708 CB 0.986 25 residues pruned to eliminate duplicates Z: 6 7.241 2.034 0.388 0.629 1.000 0.600 CB 1.016 Z: 7 6.664 1.894 0.366 0.547 0.833 0.500 CB 1.205 13 residues pruned to eliminate duplicates Z: 9 6.628 1.727 0.496 0.331 0.750 0.500 CA 1.455 4 residues pruned to eliminate duplicates Z: 7 5.525 1.701 0.438 0.416 0.833 0.667 CA 1.208 7 residues pruned to eliminate duplicates Z: 14 8.820 1.742 0.355 0.370 0.769 0.615 CA 1.550 14 residues pruned to eliminate duplicates Z: 7 4.965 1.516 0.532 0.408 1.000 0.333 CB 0.961 Z: 6 5.703 1.795 0.351 0.439 0.800 0.800 O 1.400 6 residues pruned to eliminate duplicates Z: 19 11.760 1.994 0.300 0.294 0.889 0.611 CB 1.515 19 residues pruned to eliminate duplicates Z: 39 20.534 1.920 0.530 0.504 0.895 0.632 CB 1.263 49 residues pruned to eliminate duplicates Z: 6 3.152 1.738 0.208 0.187 1.000 0.600 CA 0.978 6 residues pruned to eliminate duplicates Z: 18 10.721 2.082 0.365 0.294 0.765 0.529 CB 1.506 18 residues pruned to eliminate duplicates Z: 19 10.198 1.941 0.360 0.404 0.833 0.556 CB 1.208 19 residues pruned to eliminate duplicates Z: 40 17.787 1.882 0.535 0.538 0.846 0.590 CB 1.123 40 residues pruned to eliminate duplicates Z: 7 11.165 2.122 0.305 0.845 0.833 0.833 CB 1.468 7 residues pruned to eliminate duplicates Z: 7 12.678 2.119 0.394 0.722 1.000 0.667 CB 1.435 7 residues pruned to eliminate duplicates Z: 9 9.953 1.918 0.470 0.665 0.875 0.750 CB 1.224 9 residues pruned to eliminate duplicates Z: 9 9.745 1.805 0.557 0.550 0.875 0.750 CA 1.334 9 residues pruned to eliminate duplicates Z: 9 8.462 1.828 0.478 0.575 0.875 0.625 N 1.177 9 residues pruned to eliminate duplicates Z: 8 13.823 1.905 0.611 0.770 1.000 0.714 CA 1.340 9 residues pruned to eliminate duplicates Z: 7 8.046 1.750 0.955 0.385 0.833 0.167 CA 1.302 7 residues pruned to eliminate duplicates Z: 23 24.405 2.133 0.594 0.564 0.909 0.682 CA 1.583 23 residues pruned to eliminate duplicates Z: 18 15.439 1.941 0.771 0.374 0.765 0.412 CB 1.631 14 residues pruned to eliminate duplicates Z: 6 3.827 1.612 0.445 0.392 0.800 0.400 CA 1.030 6 residues pruned to eliminate duplicates Z: 13 24.629 2.089 0.909 0.553 1.000 0.583 CA 1.692 18 residues pruned to eliminate duplicates Z: 6 2.685 1.539 0.656 0.466 1.000 0.600 CA 0.488 6 residues pruned to eliminate duplicates Z: 17 21.695 2.131 0.651 0.627 1.000 0.625 CB 1.368 17 residues pruned to eliminate duplicates Z: 18 22.408 2.099 0.543 0.626 0.941 0.647 CA 1.584 18 residues pruned to eliminate duplicates Z: 17 22.403 2.175 0.601 0.643 0.938 0.750 CB 1.501 17 residues pruned to eliminate duplicates Z: 14 21.468 2.167 0.474 0.669 1.000 0.615 CB 1.594 14 residues pruned to eliminate duplicates Z: 48 33.771 2.068 0.586 0.586 0.894 0.638 CB 1.548 48 residues pruned to eliminate duplicates Z: 16 19.445 2.182 0.477 0.532 0.933 0.600 CB 1.617 16 residues pruned to eliminate duplicates Z: 58 37.035 2.093 0.575 0.564 0.930 0.596 CB 1.505 58 residues pruned to eliminate duplicates Z: 85 44.550 2.066 0.573 0.545 0.905 0.536 CB 1.581 85 residues pruned to eliminate duplicates Z: 6 4.459 1.628 0.459 0.402 0.800 0.600 N 1.163 6 residues pruned to eliminate duplicates Z: 50 32.908 2.103 0.428 0.543 0.959 0.714 CB 1.566 50 residues pruned to eliminate duplicates Z: 57 33.867 2.102 0.445 0.498 0.946 0.554 CB 1.576 57 residues pruned to eliminate duplicates Z: 16 8.861 1.911 0.611 0.330 0.800 0.467 CB 1.120 16 residues pruned to eliminate duplicates Z: 38 26.139 2.068 0.427 0.500 0.919 0.541 CB 1.585 38 residues pruned to eliminate duplicates Z: 19 21.441 2.149 0.544 0.520 0.944 0.778 CA 1.582 19 residues pruned to eliminate duplicates Z: 50 30.840 2.071 0.540 0.507 0.939 0.592 CB 1.460 50 residues pruned to eliminate duplicates Z: 16 7.534 1.771 0.437 0.205 0.667 0.600 CB 1.627 16 residues pruned to eliminate duplicates Z: 33 24.865 2.122 0.500 0.555 0.938 0.562 CB 1.396 33 residues pruned to eliminate duplicates Z: 45 22.974 2.004 0.407 0.467 0.864 0.636 CB 1.472 45 residues pruned to eliminate duplicates Z: 21 20.227 1.969 0.741 0.584 0.850 0.700 CB 1.432 21 residues pruned to eliminate duplicates Z: 47 34.072 2.068 0.600 0.561 0.935 0.717 CB 1.531 47 residues pruned to eliminate duplicates Z: 53 37.164 2.068 0.588 0.582 0.904 0.654 CB 1.604 53 residues pruned to eliminate duplicates Z: 46 22.979 1.995 0.446 0.451 0.867 0.444 CB 1.440 46 residues pruned to eliminate duplicates Z: 47 27.344 2.092 0.441 0.538 0.891 0.609 CB 1.445 47 residues pruned to eliminate duplicates Z: 36 31.619 2.064 0.613 0.580 0.943 0.600 CB 1.576 36 residues pruned to eliminate duplicates Z: 63 24.665 1.996 0.437 0.451 0.806 0.516 CB 1.425 63 residues pruned to eliminate duplicates Z: 62 35.328 2.082 0.413 0.554 0.951 0.574 CB 1.534 62 residues pruned to eliminate duplicates Z: 33 29.403 2.125 0.578 0.569 0.906 0.594 CB 1.600 33 residues pruned to eliminate duplicates Z: 44 39.765 2.129 0.635 0.642 0.953 0.674 CA 1.601 44 residues pruned to eliminate duplicates Z: 34 28.648 2.085 0.536 0.544 0.939 0.576 CB 1.588 34 residues pruned to eliminate duplicates Z: 77 46.223 2.126 0.580 0.555 0.908 0.658 CA 1.647 77 residues pruned to eliminate duplicates Z: 79 45.433 2.113 0.599 0.579 0.872 0.667 CA 1.618 79 residues pruned to eliminate duplicates Z: 52 31.973 2.071 0.553 0.514 0.882 0.569 CB 1.555 52 residues pruned to eliminate duplicates Z: 40 28.596 2.022 0.532 0.520 0.923 0.667 CB 1.571 40 residues pruned to eliminate duplicates Z: 65 36.212 2.085 0.542 0.485 0.891 0.594 CB 1.603 65 residues pruned to eliminate duplicates Z: 63 34.482 2.068 0.420 0.527 0.919 0.597 CB 1.580 63 residues pruned to eliminate duplicates Z: 33 25.828 2.139 0.440 0.601 0.906 0.625 CB 1.486 33 residues pruned to eliminate duplicates Z: 66 33.458 2.035 0.500 0.495 0.908 0.615 CB 1.506 66 residues pruned to eliminate duplicates Z: 58 35.675 2.115 0.481 0.505 0.930 0.614 CB 1.615 58 residues pruned to eliminate duplicates Z: 17 17.508 1.982 0.725 0.449 0.938 0.438 CB 1.438 17 residues pruned to eliminate duplicates Z: 13 15.223 2.058 0.619 0.465 0.833 0.500 CA 1.641 13 residues pruned to eliminate duplicates Z: 40 26.344 2.026 0.538 0.488 0.897 0.615 CB 1.527 40 residues pruned to eliminate duplicates Z: 65 32.476 2.080 0.476 0.466 0.906 0.562 CB 1.510 65 residues pruned to eliminate duplicates Z: 60 32.365 2.077 0.538 0.497 0.881 0.559 CB 1.502 60 residues pruned to eliminate duplicates Z: 33 26.689 2.117 0.568 0.550 0.906 0.594 CB 1.494 33 residues pruned to eliminate duplicates Z: 61 33.793 2.094 0.477 0.505 0.883 0.583 CB 1.589 61 residues pruned to eliminate duplicates Z: 35 28.702 2.052 0.660 0.482 0.941 0.588 CB 1.563 35 residues pruned to eliminate duplicates Z: 53 30.482 1.996 0.617 0.461 0.923 0.500 CB 1.477 53 residues pruned to eliminate duplicates Z: 23 21.876 1.991 0.521 0.734 0.909 0.682 CA 1.373 23 residues pruned to eliminate duplicates Z: 54 36.647 2.080 0.585 0.594 0.868 0.604 CA 1.608 54 residues pruned to eliminate duplicates Z: 79 49.499 2.118 0.627 0.573 0.936 0.641 CB 1.619 79 residues pruned to eliminate duplicates Z: 19 27.465 2.151 0.584 0.773 1.000 0.944 CA 1.493 19 residues pruned to eliminate duplicates Z: 19 26.200 2.204 0.472 0.789 0.944 0.889 CA 1.564 19 residues pruned to eliminate duplicates Z: 19 24.907 2.126 0.626 0.679 0.944 0.667 CA 1.525 19 residues pruned to eliminate duplicates Z: 19 24.032 2.149 0.439 0.719 1.000 0.778 CA 1.503 19 residues pruned to eliminate duplicates Z: 19 29.749 2.174 0.755 0.715 0.944 0.778 CA 1.601 19 residues pruned to eliminate duplicates Z: 19 25.178 2.163 0.616 0.736 0.944 0.778 CA 1.454 19 residues pruned to eliminate duplicates Z: 20 25.062 2.117 0.561 0.771 0.947 0.737 CA 1.445 20 residues pruned to eliminate duplicates Z: 19 31.703 2.180 0.844 0.753 0.944 0.833 CA 1.571 19 residues pruned to eliminate duplicates Z: 18 26.971 2.077 0.890 0.760 0.941 0.824 CA 1.405 18 residues pruned to eliminate duplicates Z: 22 30.564 2.057 0.816 0.711 1.000 0.810 CA 1.475 22 residues pruned to eliminate duplicates Z: 21 34.480 2.071 0.996 0.724 0.950 0.700 CA 1.604 21 residues pruned to eliminate duplicates Z: 21 29.539 2.091 0.830 0.711 0.900 0.550 CA 1.584 21 residues pruned to eliminate duplicates Z: 19 34.850 2.183 0.747 0.809 1.000 0.500 CA 1.646 19 residues pruned to eliminate duplicates Z: 17 21.790 1.955 0.989 0.876 0.812 0.312 CB 1.253 16 residues pruned to eliminate duplicates Z: 14 37.042 2.264 1.139 0.924 0.923 0.385 CB 1.615 15 residues pruned to eliminate duplicates Z: 15 33.214 2.149 1.122 0.891 0.929 0.357 CB 1.507 15 residues pruned to eliminate duplicates Z: 21 33.727 2.009 1.024 0.821 0.950 0.400 CA 1.478 21 residues pruned to eliminate duplicates Z: 27 19.190 2.025 0.481 0.502 0.885 0.538 CB 1.416 27 residues pruned to eliminate duplicates Z: 14 10.916 1.870 0.490 0.504 0.923 0.615 CB 1.173 14 residues pruned to eliminate duplicates Z: 13 8.910 1.854 0.302 0.568 0.833 0.583 CB 1.198 13 residues pruned to eliminate duplicates Z: 14 10.875 1.847 0.580 0.531 0.846 0.538 CB 1.186 14 residues pruned to eliminate duplicates Z: 13 10.580 1.909 0.425 0.536 0.917 0.667 CB 1.182 13 residues pruned to eliminate duplicates Z: 14 9.223 1.835 0.392 0.515 0.846 0.615 CB 1.166 14 residues pruned to eliminate duplicates Z: 13 11.631 1.888 0.363 0.577 1.000 0.667 CB 1.212 14 residues pruned to eliminate duplicates Z: 6 4.170 1.492 0.539 0.309 1.000 0.400 N 1.004 6 residues pruned to eliminate duplicates Z: 13 12.514 1.918 0.413 0.614 0.917 0.583 CB 1.305 13 residues pruned to eliminate duplicates Z: 28 16.819 1.945 0.333 0.496 0.926 0.481 CB 1.354 28 residues pruned to eliminate duplicates Z: 15 10.163 1.774 0.558 0.468 0.929 0.429 CB 1.093 15 residues pruned to eliminate duplicates Z: 30 15.584 1.939 0.560 0.447 0.793 0.483 CB 1.274 30 residues pruned to eliminate duplicates Z: 14 11.295 2.054 0.443 0.433 0.769 0.462 CB 1.473 14 residues pruned to eliminate duplicates Z: 28 17.916 1.970 0.513 0.514 0.852 0.519 CB 1.339 28 residues pruned to eliminate duplicates Z: 28 18.809 1.955 0.445 0.503 0.926 0.556 CB 1.379 28 residues pruned to eliminate duplicates Z: 16 10.212 1.869 0.415 0.459 0.867 0.533 CB 1.200 16 residues pruned to eliminate duplicates Z: 28 19.509 1.966 0.427 0.528 0.889 0.630 CB 1.465 28 residues pruned to eliminate duplicates Z: 16 16.363 2.044 0.545 0.444 0.933 0.533 CB 1.517 17 residues pruned to eliminate duplicates Z: 10 11.403 2.012 0.489 0.584 0.889 0.778 CA 1.317 10 residues pruned to eliminate duplicates Z: 18 10.840 1.931 0.505 0.408 0.706 0.529 CB 1.412 18 residues pruned to eliminate duplicates Z: 14 10.768 2.044 0.568 0.461 0.769 0.462 CB 1.261 14 residues pruned to eliminate duplicates Z: 16 12.005 1.972 0.346 0.489 0.800 0.533 CA 1.477 16 residues pruned to eliminate duplicates Z: 7 5.978 1.760 0.469 0.565 0.833 0.500 N 1.063 7 residues pruned to eliminate duplicates Z: 27 20.095 2.012 0.421 0.535 1.000 0.731 CB 1.333 26 residues pruned to eliminate duplicates Z: 6 2.544 1.430 0.327 0.254 0.800 0.200 CB 0.995 6 residues pruned to eliminate duplicates Z: 22 26.662 2.157 0.793 0.569 0.952 0.619 CB 1.477 22 residues pruned to eliminate duplicates Z: 26 20.255 1.984 0.617 0.600 0.880 0.440 CB 1.305 26 residues pruned to eliminate duplicates Z: 23 25.074 2.074 0.625 0.617 0.955 0.591 CA 1.488 23 residues pruned to eliminate duplicates Z: 35 27.576 2.046 0.615 0.609 0.912 0.588 CB 1.415 31 residues pruned to eliminate duplicates Z: 13 22.529 2.205 0.927 0.861 1.000 0.667 CA 1.125 13 residues pruned to eliminate duplicates Z: 22 27.116 2.182 0.737 0.602 0.952 0.524 CB 1.488 22 residues pruned to eliminate duplicates Z: 33 24.628 2.092 0.515 0.593 0.875 0.406 CB 1.437 33 residues pruned to eliminate duplicates Z: 21 27.095 2.181 0.768 0.623 0.950 0.550 CA 1.473 21 residues pruned to eliminate duplicates Z: 19 27.286 2.243 0.768 0.692 0.833 0.389 CA 1.632 19 residues pruned to eliminate duplicates Z: 22 25.870 2.172 0.768 0.605 0.857 0.476 CA 1.553 22 residues pruned to eliminate duplicates Z: 35 29.097 2.059 0.639 0.622 0.941 0.382 CB 1.400 35 residues pruned to eliminate duplicates Z: 19 32.829 2.235 0.744 0.735 1.000 0.500 CA 1.608 19 residues pruned to eliminate duplicates Z: 50 31.924 2.055 0.598 0.550 0.918 0.531 CB 1.441 49 residues pruned to eliminate duplicates Z: 12 24.819 2.291 0.935 0.821 0.818 0.364 CA 1.561 12 residues pruned to eliminate duplicates Z: 21 30.699 2.225 0.766 0.678 0.950 0.550 CB 1.561 21 residues pruned to eliminate duplicates Z: 31 23.045 2.028 0.556 0.540 0.933 0.500 CB 1.374 31 residues pruned to eliminate duplicates Z: 22 27.484 2.187 0.657 0.614 1.000 0.524 CB 1.485 22 residues pruned to eliminate duplicates Z: 21 27.342 2.076 0.592 0.684 1.000 0.750 CB 1.562 24 residues pruned to eliminate duplicates Z: 16 24.680 2.093 0.554 0.842 0.933 0.800 CB 1.564 17 residues pruned to eliminate duplicates Z: 17 24.867 2.068 0.744 0.841 0.938 0.812 CB 1.371 17 residues pruned to eliminate duplicates Z: 20 28.161 2.168 0.651 0.751 0.895 0.579 CB 1.613 20 residues pruned to eliminate duplicates Z: 17 22.578 2.076 0.615 0.832 0.938 0.812 CB 1.348 17 residues pruned to eliminate duplicates Z: 20 27.310 2.116 0.629 0.732 0.947 0.684 CB 1.557 21 residues pruned to eliminate duplicates Z: 16 27.205 2.130 0.646 0.831 0.933 0.733 CB 1.613 15 residues pruned to eliminate duplicates Z: 12 18.608 2.045 0.643 0.773 1.000 0.818 CA 1.311 12 residues pruned to eliminate duplicates Z: 19 18.890 2.050 0.597 0.707 0.833 0.778 CB 1.351 19 residues pruned to eliminate duplicates Z: 19 25.291 2.071 0.744 0.535 1.000 0.444 CB 1.595 17 residues pruned to eliminate duplicates Z: 15 31.281 2.180 0.754 0.874 1.000 0.571 CB 1.592 15 residues pruned to eliminate duplicates Z: 18 17.420 2.109 0.445 0.538 0.882 0.588 CB 1.514 18 residues pruned to eliminate duplicates Z: 20 23.709 2.052 0.653 0.544 1.000 0.632 CB 1.537 19 residues pruned to eliminate duplicates Z: 14 24.175 2.043 0.992 0.674 1.000 0.385 CA 1.403 14 residues pruned to eliminate duplicates Z: 16 21.454 2.071 0.703 0.657 0.867 0.733 CB 1.567 16 residues pruned to eliminate duplicates Z: 20 20.270 2.027 0.545 0.568 0.947 0.737 CB 1.467 20 residues pruned to eliminate duplicates Z: 22 24.714 2.064 0.484 0.759 0.952 0.857 CB 1.468 22 residues pruned to eliminate duplicates Z: 20 27.723 2.166 0.461 0.778 0.947 0.789 CB 1.660 20 residues pruned to eliminate duplicates Z: 17 16.111 1.783 0.474 0.693 0.938 0.875 CB 1.371 23 residues pruned to eliminate duplicates Z: 16 12.678 1.828 0.178 0.695 0.933 0.867 CB 1.363 16 residues pruned to eliminate duplicates Z: 19 12.208 1.728 0.298 0.654 0.889 0.611 CA 1.250 19 residues pruned to eliminate duplicates Z: 16 15.865 1.819 0.442 0.729 1.000 0.867 CB 1.271 16 residues pruned to eliminate duplicates Z: 17 13.820 1.803 0.271 0.756 1.000 0.875 CB 1.201 17 residues pruned to eliminate duplicates Z: 17 14.852 1.801 0.469 0.641 0.938 0.875 CA 1.312 17 residues pruned to eliminate duplicates Z: 15 18.235 1.833 0.699 0.710 1.000 0.786 CA 1.294 15 residues pruned to eliminate duplicates Z: 17 17.208 1.795 0.600 0.636 1.000 0.750 CB 1.318 17 residues pruned to eliminate duplicates Z: 16 13.210 1.759 0.572 0.598 0.933 0.667 CB 1.204 16 residues pruned to eliminate duplicates Z: 14 13.524 1.822 0.620 0.688 0.923 0.769 CB 1.158 14 residues pruned to eliminate duplicates Z: 12 12.084 1.946 0.420 0.770 0.727 0.455 CB 1.428 12 residues pruned to eliminate duplicates Z: 13 20.907 1.961 0.523 0.829 1.000 0.667 CB 1.520 13 residues pruned to eliminate duplicates Z: 9 8.095 1.844 0.403 0.702 0.750 0.500 CB 1.227 9 residues pruned to eliminate duplicates Z: 14 11.410 1.815 0.275 0.606 0.846 0.538 CA 1.461 14 residues pruned to eliminate duplicates Z: 12 16.803 1.902 0.944 0.812 0.727 0.636 CB 1.436 12 residues pruned to eliminate duplicates Z: 12 19.718 1.870 0.916 0.801 1.000 0.636 CB 1.276 12 residues pruned to eliminate duplicates Z: 10 17.877 1.999 1.066 0.846 0.778 0.778 CB 1.378 10 residues pruned to eliminate duplicates Z: 13 17.643 1.953 0.683 0.809 0.917 0.500 CB 1.292 13 residues pruned to eliminate duplicates Z: 10 17.169 1.984 0.966 0.854 0.889 0.444 CB 1.219 10 residues pruned to eliminate duplicates Z: 13 14.324 1.902 0.767 0.741 0.750 0.667 CB 1.322 13 residues pruned to eliminate duplicates 305 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 6 D: 6 E: 7 F: 7 G: 12 H: 7 I: 28 J: 8 K: 37 L: 8 M: 79 N: 49 O: 22 P: 12 CC for partial structure against native data = 27.99 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.472, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.533, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.599, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.594, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.593, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.591, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.590, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.589, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.588, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.587, Connect. = 0.747 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2441 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 501 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 25.332 2.115 0.756 0.861 1.000 0.667 CB 1.293 B: 16 23.448 2.139 0.706 0.911 0.933 0.800 CB 1.260 16 residues pruned to eliminate duplicates C: 17 26.521 2.119 0.715 0.834 1.000 0.750 CB 1.368 D: 14 21.507 2.151 0.375 0.867 1.000 0.846 CA 1.475 E: 16 5.875 1.609 0.538 0.225 0.733 0.267 CB 1.153 F: 29 24.178 2.046 0.510 0.512 0.929 0.643 CA 1.574 15 residues pruned to eliminate duplicates G: 14 21.719 2.084 0.681 0.837 1.000 0.769 CA 1.286 H: 11 22.921 2.103 0.592 0.909 1.000 0.800 CB 1.537 I: 11 18.994 2.128 0.320 0.810 1.000 0.600 CA 1.634 J: 16 27.372 2.172 0.652 0.833 1.000 0.733 CB 1.478 17 residues pruned to eliminate duplicates K: 23 21.934 2.011 0.482 0.630 0.909 0.591 CB 1.527 11 residues pruned to eliminate duplicates L: 10 17.385 2.107 0.615 0.877 1.000 0.889 CB 1.237 10 residues pruned to eliminate duplicates M: 12 19.460 2.044 0.572 0.824 0.909 0.818 CA 1.517 12 residues pruned to eliminate duplicates N: 15 22.191 2.050 0.530 0.849 1.000 0.929 CA 1.402 14 residues pruned to eliminate duplicates O: 15 23.656 2.050 0.939 0.884 0.929 0.571 CB 1.237 15 residues pruned to eliminate duplicates P: 8 11.697 2.064 0.790 0.597 0.714 0.429 CA 1.528 8 residues pruned to eliminate duplicates Q: 12 18.345 2.276 0.614 0.835 0.727 0.636 CA 1.551 12 residues pruned to eliminate duplicates R: 8 5.553 1.986 -0.078 0.524 1.000 0.857 CB 1.119 S: 24 29.157 2.140 0.739 0.638 0.870 0.609 CB 1.650 19 residues pruned to eliminate duplicates T: 15 24.992 2.070 0.833 0.870 0.929 0.571 CB 1.384 15 residues pruned to eliminate duplicates U: 9 15.563 2.044 0.295 0.914 1.000 1.000 CA 1.470 V: 15 23.535 2.096 0.658 0.856 0.929 0.786 CB 1.438 15 residues pruned to eliminate duplicates W: 25 26.214 2.014 0.557 0.684 0.917 0.750 CB 1.573 28 residues pruned to eliminate duplicates X: 13 26.760 2.255 0.996 0.863 0.833 0.667 CA 1.511 14 residues pruned to eliminate duplicates Y: 12 25.731 2.291 1.018 0.834 0.818 0.636 CA 1.537 12 residues pruned to eliminate duplicates Z: 27 23.387 2.065 0.542 0.539 0.885 0.577 CA 1.567 27 residues pruned to eliminate duplicates Z: 10 18.443 2.000 0.782 0.878 1.000 0.889 CA 1.251 Z: 16 29.909 2.140 0.805 0.864 1.000 0.667 CB 1.466 16 residues pruned to eliminate duplicates Z: 6 9.923 1.939 0.177 0.776 1.000 0.800 O 1.523 Z: 14 25.802 2.110 0.748 0.863 0.923 0.846 CA 1.542 14 residues pruned to eliminate duplicates Z: 14 8.395 1.994 0.206 0.299 0.846 0.538 CB 1.433 Z: 14 17.473 2.103 0.424 0.862 0.923 0.923 CA 1.287 14 residues pruned to eliminate duplicates Z: 12 21.596 2.093 0.569 0.860 0.909 0.636 CA 1.604 12 residues pruned to eliminate duplicates Z: 10 19.211 2.026 0.537 0.878 1.000 1.000 CA 1.492 9 residues pruned to eliminate duplicates Z: 15 29.102 2.182 0.701 0.821 1.000 0.786 CB 1.586 16 residues pruned to eliminate duplicates Z: 16 22.731 2.095 0.768 0.917 0.933 0.600 CB 1.198 16 residues pruned to eliminate duplicates Z: 16 27.958 2.150 0.626 0.841 1.000 0.800 CB 1.539 16 residues pruned to eliminate duplicates Z: 7 10.069 1.708 1.306 0.529 0.833 0.500 CB 1.217 Z: 13 10.012 1.978 0.352 0.417 1.000 0.583 CB 1.179 9 residues pruned to eliminate duplicates Z: 10 21.641 2.151 0.629 0.901 0.889 0.889 N 1.653 10 residues pruned to eliminate duplicates Z: 14 27.514 2.195 0.973 0.871 0.923 0.846 CB 1.393 15 residues pruned to eliminate duplicates Z: 10 15.016 2.039 0.203 0.899 0.889 0.778 CA 1.641 10 residues pruned to eliminate duplicates Z: 7 2.319 1.752 0.227 0.319 0.667 0.500 CB 0.807 Z: 11 21.304 2.151 0.432 0.858 0.900 0.900 CB 1.790 11 residues pruned to eliminate duplicates Z: 12 19.780 2.274 0.703 0.852 0.727 0.545 CA 1.566 12 residues pruned to eliminate duplicates Z: 11 22.909 2.132 0.455 0.901 1.000 0.900 CB 1.667 11 residues pruned to eliminate duplicates Z: 7 10.128 2.021 0.369 0.840 0.833 0.667 CB 1.339 Z: 16 29.497 2.193 0.687 0.843 1.000 0.800 CB 1.533 15 residues pruned to eliminate duplicates Z: 14 22.154 2.124 0.826 0.824 0.923 0.615 CB 1.296 14 residues pruned to eliminate duplicates Z: 16 22.278 2.141 0.646 0.887 1.000 0.800 CB 1.177 16 residues pruned to eliminate duplicates Z: 12 13.123 1.811 0.189 0.868 1.000 0.818 CA 1.343 Z: 11 25.920 2.062 0.705 0.903 1.000 0.900 CA 1.661 11 residues pruned to eliminate duplicates Z: 12 15.693 2.109 0.688 0.730 0.909 0.727 CA 1.188 12 residues pruned to eliminate duplicates Z: 8 10.096 1.927 0.173 0.821 1.000 0.714 CA 1.279 8 residues pruned to eliminate duplicates Z: 8 12.699 1.852 0.454 0.844 1.000 0.714 N 1.327 8 residues pruned to eliminate duplicates Z: 8 5.459 1.852 -0.034 0.552 0.857 0.571 CB 1.279 7 residues pruned to eliminate duplicates Z: 11 11.218 2.065 0.261 0.454 1.000 0.800 CB 1.428 11 residues pruned to eliminate duplicates Z: 19 11.951 1.975 0.314 0.349 0.889 0.500 CB 1.438 19 residues pruned to eliminate duplicates Z: 12 20.246 2.044 0.541 0.871 0.909 0.818 CA 1.555 12 residues pruned to eliminate duplicates Z: 9 4.367 1.755 -0.007 0.309 0.750 0.500 CB 1.461 Z: 21 19.115 2.095 0.431 0.552 0.900 0.600 CA 1.506 21 residues pruned to eliminate duplicates Z: 13 15.707 1.748 0.579 0.749 1.000 0.583 CB 1.315 Z: 12 20.901 1.968 0.549 0.879 1.000 0.727 CA 1.499 12 residues pruned to eliminate duplicates Z: 11 12.430 1.941 0.356 0.813 0.900 0.400 CB 1.264 11 residues pruned to eliminate duplicates Z: 32 20.128 2.021 0.507 0.541 0.903 0.581 CB 1.263 29 residues pruned to eliminate duplicates Z: 14 23.390 2.114 0.755 0.888 1.000 0.692 CA 1.260 14 residues pruned to eliminate duplicates Z: 15 27.822 2.048 0.946 0.887 1.000 0.643 CB 1.345 15 residues pruned to eliminate duplicates Z: 16 27.938 2.037 0.765 0.899 0.933 0.667 CB 1.537 16 residues pruned to eliminate duplicates Z: 14 27.767 2.172 1.023 0.864 0.923 0.692 CB 1.392 14 residues pruned to eliminate duplicates Z: 9 9.770 1.759 0.210 0.810 1.000 0.625 CB 1.239 Z: 8 6.121 1.704 0.294 0.358 0.857 0.714 N 1.427 Z: 10 21.453 2.189 0.787 0.855 0.778 0.778 CA 1.735 10 residues pruned to eliminate duplicates Z: 13 22.227 2.195 0.747 0.866 0.917 0.833 CA 1.337 13 residues pruned to eliminate duplicates Z: 17 21.829 2.058 0.421 0.836 1.000 0.812 CB 1.397 16 residues pruned to eliminate duplicates Z: 8 7.386 1.824 0.264 0.658 0.857 0.714 CB 1.219 Z: 17 20.480 2.098 0.830 0.866 0.875 0.625 CB 1.115 16 residues pruned to eliminate duplicates Z: 11 23.867 2.129 0.681 0.861 1.000 0.500 CA 1.549 18 residues pruned to eliminate duplicates Z: 16 21.569 2.117 0.553 0.905 0.933 0.733 CB 1.292 16 residues pruned to eliminate duplicates Z: 13 3.708 1.707 0.044 0.312 0.750 0.250 CB 0.986 Z: 9 8.832 1.793 0.488 0.536 1.000 0.625 CB 1.130 9 residues pruned to eliminate duplicates Z: 8 9.671 1.834 0.398 0.657 0.857 0.286 N 1.438 8 residues pruned to eliminate duplicates Z: 7 9.967 1.953 0.144 0.799 1.000 1.000 CB 1.401 8 residues pruned to eliminate duplicates Z: 16 23.941 2.117 0.650 0.863 0.933 0.467 CB 1.391 16 residues pruned to eliminate duplicates Z: 16 26.322 2.127 0.612 0.842 1.000 0.667 CB 1.478 16 residues pruned to eliminate duplicates Z: 12 21.014 1.846 0.813 0.875 1.000 0.636 CB 1.377 13 residues pruned to eliminate duplicates Z: 55 35.062 2.057 0.493 0.530 0.944 0.648 CB 1.597 42 residues pruned to eliminate duplicates Z: 13 13.731 1.828 0.443 0.900 0.917 0.833 CB 1.171 13 residues pruned to eliminate duplicates Z: 53 36.623 2.070 0.549 0.553 0.942 0.615 CB 1.596 53 residues pruned to eliminate duplicates Z: 10 18.979 2.002 0.484 0.863 1.000 0.444 CB 1.562 9 residues pruned to eliminate duplicates Z: 16 25.645 2.130 0.851 0.919 1.000 0.867 CB 1.184 16 residues pruned to eliminate duplicates Z: 27 21.564 2.036 0.580 0.567 0.846 0.654 CA 1.456 30 residues pruned to eliminate duplicates Z: 11 19.185 1.967 0.660 0.833 0.900 0.700 CB 1.548 11 residues pruned to eliminate duplicates Z: 12 12.690 1.917 0.627 0.824 0.818 0.545 CB 1.133 12 residues pruned to eliminate duplicates Z: 27 24.284 2.055 0.468 0.590 0.962 0.692 CA 1.507 23 residues pruned to eliminate duplicates Z: 11 9.902 1.882 0.556 0.831 0.800 0.800 CB 1.004 11 residues pruned to eliminate duplicates Z: 34 24.696 2.029 0.440 0.611 0.970 0.576 CB 1.366 34 residues pruned to eliminate duplicates Z: 12 10.950 1.793 0.891 0.749 0.727 0.455 CA 1.072 12 residues pruned to eliminate duplicates Z: 16 24.714 2.146 0.845 0.863 0.933 0.800 CB 1.267 18 residues pruned to eliminate duplicates Z: 10 15.821 1.918 0.365 0.895 1.000 0.889 CA 1.444 10 residues pruned to eliminate duplicates Z: 14 25.106 2.143 0.793 0.838 0.923 0.615 CB 1.468 14 residues pruned to eliminate duplicates Z: 11 5.494 1.732 0.337 0.394 0.800 0.600 CB 1.050 Z: 21 9.207 1.901 0.306 0.226 0.800 0.500 CB 1.427 21 residues pruned to eliminate duplicates Z: 9 5.271 1.593 0.375 0.609 0.750 0.625 CB 1.023 Z: 15 28.001 2.231 0.919 0.912 0.929 0.786 CB 1.333 15 residues pruned to eliminate duplicates Z: 16 27.364 2.093 0.920 0.863 1.000 0.867 CB 1.290 16 residues pruned to eliminate duplicates Z: 31 20.344 2.000 0.416 0.527 0.867 0.600 CB 1.473 25 residues pruned to eliminate duplicates Z: 10 7.449 1.863 0.385 0.783 0.778 0.444 CB 0.964 10 residues pruned to eliminate duplicates Z: 17 26.117 2.103 0.966 0.881 1.000 0.688 CB 1.143 17 residues pruned to eliminate duplicates Z: 6 3.041 1.660 0.092 0.486 0.800 0.400 CB 0.952 6 residues pruned to eliminate duplicates Z: 12 25.897 2.107 0.514 0.881 1.000 0.818 CB 1.773 12 residues pruned to eliminate duplicates Z: 9 10.474 2.047 0.241 0.794 0.875 0.750 CB 1.287 9 residues pruned to eliminate duplicates Z: 14 24.456 2.124 0.777 0.890 1.000 0.692 CA 1.293 14 residues pruned to eliminate duplicates Z: 8 11.712 1.863 0.655 0.617 0.857 0.714 O 1.500 Z: 8 8.399 2.061 0.101 0.913 1.000 1.000 CB 0.990 8 residues pruned to eliminate duplicates Z: 11 8.336 1.791 0.260 0.528 0.900 0.600 CB 1.264 9 residues pruned to eliminate duplicates Z: 15 14.827 2.004 0.533 0.529 0.857 0.786 CB 1.463 15 residues pruned to eliminate duplicates Z: 6 10.944 1.969 0.715 0.616 0.800 0.600 CB 1.623 5 residues pruned to eliminate duplicates Z: 12 25.935 1.942 0.698 0.901 1.000 0.909 CA 1.692 12 residues pruned to eliminate duplicates Z: 10 11.405 2.115 -0.132 0.853 1.000 0.778 CA 1.529 10 residues pruned to eliminate duplicates Z: 8 2.248 1.578 0.202 0.314 0.571 0.429 CB 0.964 Z: 13 9.551 1.995 0.288 0.486 0.750 0.583 CB 1.452 10 residues pruned to eliminate duplicates Z: 7 14.883 2.220 0.689 0.877 0.833 0.833 CB 1.412 7 residues pruned to eliminate duplicates Z: 14 19.814 2.160 0.397 0.842 0.923 0.846 CA 1.470 14 residues pruned to eliminate duplicates Z: 7 7.213 1.864 0.142 0.711 0.833 0.667 CB 1.370 7 residues pruned to eliminate duplicates Z: 16 25.656 2.135 0.697 0.889 1.000 0.667 CB 1.316 16 residues pruned to eliminate duplicates Z: 8 5.995 1.863 -0.005 0.527 1.000 0.714 CB 1.190 Z: 6 4.763 1.784 0.132 0.463 0.800 0.600 CA 1.369 Z: 6 6.607 1.695 0.158 0.718 1.000 0.600 CB 1.235 6 residues pruned to eliminate duplicates Z: 11 23.519 2.142 0.549 0.858 1.000 0.800 CA 1.650 11 residues pruned to eliminate duplicates Z: 12 8.710 1.870 0.257 0.848 0.909 0.727 CB 0.912 12 residues pruned to eliminate duplicates Z: 9 14.935 2.073 0.658 0.804 1.000 0.375 CB 1.178 9 residues pruned to eliminate duplicates Z: 8 5.426 1.904 0.058 0.631 0.857 0.571 CB 1.051 8 residues pruned to eliminate duplicates Z: 18 12.455 1.935 0.343 0.585 0.706 0.471 CB 1.518 18 residues pruned to eliminate duplicates Z: 8 10.637 1.830 0.307 0.730 1.000 0.429 CB 1.366 8 residues pruned to eliminate duplicates Z: 20 28.862 2.177 0.564 0.744 1.000 0.789 CA 1.564 15 residues pruned to eliminate duplicates Z: 14 15.431 2.080 0.465 0.567 0.923 0.538 CB 1.427 11 residues pruned to eliminate duplicates Z: 11 18.406 1.814 1.131 0.841 1.000 0.500 CA 1.123 12 residues pruned to eliminate duplicates Z: 7 6.263 1.839 0.244 0.504 0.833 0.833 O 1.337 7 residues pruned to eliminate duplicates Z: 22 12.009 1.875 0.449 0.308 0.857 0.524 CB 1.392 20 residues pruned to eliminate duplicates Z: 10 9.378 1.588 1.038 0.630 0.889 0.667 CB 0.962 4 residues pruned to eliminate duplicates Z: 7 4.777 1.700 0.218 0.666 0.833 0.667 CB 0.969 11 residues pruned to eliminate duplicates Z: 11 23.938 2.160 0.711 0.852 0.900 0.800 CA 1.682 11 residues pruned to eliminate duplicates Z: 6 3.081 1.352 0.251 0.500 1.000 0.600 N 0.814 Z: 23 26.899 2.150 0.492 0.580 1.000 0.727 CA 1.656 23 residues pruned to eliminate duplicates Z: 7 11.698 1.968 0.785 0.767 0.833 0.500 N 1.288 7 residues pruned to eliminate duplicates Z: 18 11.065 1.977 0.294 0.322 0.941 0.529 CB 1.356 18 residues pruned to eliminate duplicates Z: 10 7.491 1.841 0.499 0.677 0.778 0.444 CB 0.989 10 residues pruned to eliminate duplicates Z: 7 8.553 1.717 0.360 0.849 1.000 1.000 CB 1.108 7 residues pruned to eliminate duplicates Z: 12 4.734 1.715 0.372 0.385 0.727 0.636 CB 0.943 12 residues pruned to eliminate duplicates Z: 13 6.801 1.526 0.548 0.463 0.833 0.667 CB 1.035 8 residues pruned to eliminate duplicates Z: 26 18.125 1.849 0.394 0.655 1.000 0.600 CB 1.217 26 residues pruned to eliminate duplicates Z: 11 20.384 2.086 0.659 0.872 0.900 0.900 CA 1.508 11 residues pruned to eliminate duplicates Z: 16 9.961 1.883 0.242 0.443 0.800 0.467 CB 1.457 16 residues pruned to eliminate duplicates Z: 16 27.868 2.133 0.733 0.826 0.933 0.800 CB 1.574 16 residues pruned to eliminate duplicates Z: 7 3.418 1.433 0.275 0.420 1.000 0.500 O 0.830 7 residues pruned to eliminate duplicates Z: 18 22.218 2.111 0.625 0.724 0.824 0.706 CA 1.559 13 residues pruned to eliminate duplicates Z: 10 21.024 1.950 0.859 0.856 1.000 0.444 CB 1.425 10 residues pruned to eliminate duplicates Z: 16 21.257 2.074 0.340 0.885 0.933 0.867 CB 1.528 16 residues pruned to eliminate duplicates Z: 6 2.261 1.504 0.165 0.358 0.800 0.400 CB 0.841 Z: 11 25.112 2.103 0.993 0.866 0.900 0.800 CA 1.541 11 residues pruned to eliminate duplicates Z: 8 13.674 1.828 1.072 0.816 1.000 0.714 CB 1.037 9 residues pruned to eliminate duplicates Z: 6 5.643 1.727 0.335 0.721 1.000 0.800 CA 0.896 Z: 18 18.393 1.940 0.499 0.902 1.000 0.941 CB 1.094 18 residues pruned to eliminate duplicates Z: 7 14.134 1.806 0.907 0.803 1.000 1.000 CB 1.286 Z: 8 8.086 1.843 0.403 0.719 1.000 0.714 CB 0.969 8 residues pruned to eliminate duplicates Z: 7 9.313 1.581 0.860 0.853 0.833 0.833 CA 1.147 Z: 19 25.832 2.144 0.473 0.641 0.944 0.778 CA 1.789 19 residues pruned to eliminate duplicates Z: 12 20.171 2.164 0.321 0.887 0.909 0.818 N 1.688 12 residues pruned to eliminate duplicates Z: 7 19.821 1.982 1.046 0.772 1.000 0.667 CA 1.568 7 residues pruned to eliminate duplicates Z: 8 2.609 1.483 0.019 0.236 0.857 0.571 CB 1.034 Z: 7 7.566 2.099 0.550 0.692 1.000 1.000 CB 0.796 Z: 9 10.572 1.994 0.641 0.491 1.000 0.500 CB 1.153 9 residues pruned to eliminate duplicates Z: 12 32.354 2.250 0.967 0.880 1.000 0.818 CA 1.598 12 residues pruned to eliminate duplicates Z: 10 7.295 1.808 0.259 0.539 0.778 0.667 CB 1.322 10 residues pruned to eliminate duplicates Z: 12 13.526 1.895 0.541 0.771 0.909 0.545 CA 1.209 12 residues pruned to eliminate duplicates Z: 6 13.361 1.756 0.766 0.885 1.000 0.800 CA 1.391 7 residues pruned to eliminate duplicates Z: 6 2.190 1.736 -0.073 0.313 0.600 0.400 CB 1.248 Z: 9 3.427 1.612 -0.077 0.351 0.875 0.375 CB 1.093 9 residues pruned to eliminate duplicates Z: 19 14.604 1.998 0.336 0.612 0.778 0.778 CA 1.490 19 residues pruned to eliminate duplicates Z: 17 24.655 2.059 0.647 0.830 0.938 0.750 CB 1.458 17 residues pruned to eliminate duplicates Z: 10 16.962 2.005 0.277 0.876 1.000 0.889 O 1.604 10 residues pruned to eliminate duplicates Z: 25 19.153 2.019 0.277 0.587 0.917 0.625 CB 1.521 25 residues pruned to eliminate duplicates Z: 23 27.374 2.135 0.518 0.650 0.909 0.727 CA 1.722 22 residues pruned to eliminate duplicates Z: 14 6.248 1.709 0.371 0.362 0.769 0.385 CB 1.115 14 residues pruned to eliminate duplicates Z: 20 21.710 1.961 0.734 0.697 0.842 0.684 CB 1.453 20 residues pruned to eliminate duplicates Z: 27 20.985 2.011 0.551 0.487 0.846 0.577 CA 1.581 27 residues pruned to eliminate duplicates Z: 6 4.393 1.776 0.223 0.507 0.800 0.600 CB 1.123 5 residues pruned to eliminate duplicates Z: 8 7.841 1.713 0.727 0.476 0.857 0.429 CB 1.198 8 residues pruned to eliminate duplicates Z: 20 8.828 1.964 0.162 0.277 0.895 0.526 CB 1.277 20 residues pruned to eliminate duplicates Z: 8 8.715 1.621 0.550 0.804 0.857 0.857 CA 1.173 7 residues pruned to eliminate duplicates Z: 16 12.539 1.917 0.259 0.675 1.000 0.800 CB 1.142 16 residues pruned to eliminate duplicates Z: 6 5.402 1.585 0.517 0.546 1.000 0.800 O 0.960 6 residues pruned to eliminate duplicates Z: 33 22.935 2.022 0.538 0.528 0.906 0.500 CB 1.400 33 residues pruned to eliminate duplicates Z: 7 2.758 1.838 -0.310 0.661 1.000 0.833 CB 0.764 Z: 21 10.727 1.904 0.464 0.260 0.800 0.550 CB 1.416 21 residues pruned to eliminate duplicates Z: 9 3.334 1.693 0.031 0.540 0.875 0.625 CB 0.743 Z: 12 5.020 1.791 0.399 0.414 0.818 0.455 CB 0.807 11 residues pruned to eliminate duplicates Z: 7 3.152 1.593 0.143 0.553 0.833 0.667 CB 0.805 Z: 20 30.931 2.177 0.871 0.652 1.000 0.579 CA 1.512 18 residues pruned to eliminate duplicates Z: 22 10.049 1.851 0.561 0.375 0.762 0.571 CB 1.138 22 residues pruned to eliminate duplicates Z: 9 12.330 1.863 0.754 0.758 0.875 0.500 CB 1.211 10 residues pruned to eliminate duplicates Z: 21 6.716 1.732 0.209 0.472 0.900 0.500 CB 0.820 27 residues pruned to eliminate duplicates Z: 9 4.428 1.734 0.373 0.548 0.875 0.750 N 0.717 4 residues pruned to eliminate duplicates Z: 14 20.220 2.096 0.408 0.890 1.000 1.000 CB 1.368 14 residues pruned to eliminate duplicates Z: 24 10.958 1.648 0.423 0.422 0.870 0.565 N 1.215 24 residues pruned to eliminate duplicates Z: 28 25.860 2.050 0.531 0.583 0.926 0.519 CA 1.582 29 residues pruned to eliminate duplicates 6 1.270 1.456 0.104 0.330 0.600 0.200 CB 0.710 ? Z: 7 2.924 1.903 -0.281 0.549 0.833 0.333 CB 0.998 7 residues pruned to eliminate duplicates Z: 6 6.641 1.451 0.922 0.786 1.000 0.600 CA 0.828 5 residues pruned to eliminate duplicates Z: 12 18.831 1.872 0.698 0.908 1.000 0.909 CB 1.268 12 residues pruned to eliminate duplicates Z: 11 17.359 1.971 0.655 0.852 0.900 0.500 CB 1.384 11 residues pruned to eliminate duplicates Z: 7 4.031 1.533 0.114 0.603 0.833 0.500 CB 1.048 7 residues pruned to eliminate duplicates Z: 9 16.823 2.018 0.884 0.859 0.875 0.750 CA 1.316 11 residues pruned to eliminate duplicates Z: 6 2.967 1.450 0.381 0.437 0.800 0.600 N 0.884 6 1.702 1.745 0.180 0.100 0.600 0.400 CB 1.027 ? Z: 14 3.948 1.334 0.736 0.306 0.538 0.385 CA 1.089 Z: 15 12.824 2.005 0.331 0.566 0.857 0.643 CB 1.406 14 residues pruned to eliminate duplicates Z: 13 5.167 1.675 0.286 0.472 0.833 0.417 CB 0.855 13 residues pruned to eliminate duplicates Z: 7 5.743 1.620 0.149 0.787 1.000 0.833 CB 0.979 Z: 6 2.596 1.508 0.530 0.491 0.600 0.400 CB 0.846 Z: 7 9.347 1.781 0.610 0.799 0.833 0.667 CA 1.230 7 residues pruned to eliminate duplicates Z: 8 8.613 1.684 0.383 0.688 0.857 0.714 CB 1.373 Z: 9 8.003 1.866 0.137 0.699 0.875 0.500 CA 1.272 8 residues pruned to eliminate duplicates Z: 14 6.123 1.677 0.382 0.395 0.769 0.462 CB 1.064 14 residues pruned to eliminate duplicates Z: 6 3.441 1.760 -0.045 0.511 1.000 0.800 CB 0.906 6 residues pruned to eliminate duplicates Z: 6 5.173 1.749 0.447 0.491 0.800 0.800 CB 1.153 Z: 6 5.166 1.621 0.720 0.457 0.800 0.600 CA 1.082 Z: 6 3.164 1.415 0.348 0.501 0.800 0.600 CB 0.927 Z: 10 14.675 1.959 0.743 0.817 0.889 0.556 CB 1.224 10 residues pruned to eliminate duplicates Z: 10 4.287 1.706 0.231 0.301 0.778 0.444 CB 1.092 10 residues pruned to eliminate duplicates Z: 6 3.475 1.608 0.239 0.588 1.000 1.000 CB 0.717 Z: 30 19.503 2.004 0.448 0.507 0.828 0.655 CB 1.498 30 residues pruned to eliminate duplicates Z: 9 12.032 1.802 0.648 0.658 0.875 0.750 CA 1.414 9 residues pruned to eliminate duplicates Z: 9 15.581 2.085 0.459 0.856 0.875 0.750 CB 1.527 9 residues pruned to eliminate duplicates Z: 6 8.848 2.036 0.169 0.700 1.000 0.600 CB 1.386 6 residues pruned to eliminate duplicates Z: 7 4.143 1.757 0.509 0.390 0.667 0.500 CB 1.076 7 residues pruned to eliminate duplicates Z: 8 6.020 1.645 0.180 0.464 1.000 0.286 O 1.216 8 residues pruned to eliminate duplicates Z: 7 2.496 1.491 0.453 0.425 0.833 0.833 CB 0.610 Z: 6 4.516 1.568 0.422 0.463 0.800 0.800 N 1.176 Z: 79 40.218 2.052 0.530 0.557 0.897 0.692 CA 1.529 85 residues pruned to eliminate duplicates Z: 6 3.072 1.584 -0.086 0.458 0.800 0.200 N 1.239 Z: 7 9.910 1.655 0.783 0.761 1.000 0.833 CB 1.087 5 residues pruned to eliminate duplicates Z: 18 17.382 2.035 0.961 0.836 0.882 0.529 CB 0.896 18 residues pruned to eliminate duplicates Z: 16 29.822 2.186 0.592 0.833 1.000 0.867 CB 1.659 16 residues pruned to eliminate duplicates Z: 9 18.906 2.005 0.834 0.826 1.000 0.750 CA 1.371 9 residues pruned to eliminate duplicates Z: 9 5.613 1.845 0.056 0.570 0.750 0.500 CB 1.268 7 residues pruned to eliminate duplicates Z: 13 12.977 1.828 0.492 0.797 0.833 0.667 CA 1.271 13 residues pruned to eliminate duplicates Z: 8 7.602 2.018 -0.225 0.901 1.000 1.000 CA 1.312 8 residues pruned to eliminate duplicates Z: 7 7.498 1.766 0.450 0.615 0.833 0.833 CA 1.286 13 residues pruned to eliminate duplicates Z: 7 17.257 2.009 0.775 0.862 1.000 1.000 N 1.451 Z: 6 3.910 1.673 0.166 0.383 1.000 0.800 CB 1.016 Z: 9 9.881 1.923 0.117 0.890 1.000 1.000 CB 1.171 9 residues pruned to eliminate duplicates Z: 8 2.634 1.597 -0.037 0.368 0.714 0.429 CA 1.044 Z: 64 38.311 2.073 0.527 0.491 0.952 0.635 CA 1.616 58 residues pruned to eliminate duplicates Z: 7 2.058 1.421 0.237 0.317 0.833 0.500 CB 0.702 Z: 7 2.731 1.426 0.065 0.483 0.833 0.500 CB 0.896 Z: 7 3.812 1.314 0.555 0.402 1.000 0.667 N 0.845 Z: 10 8.888 1.880 0.477 0.440 0.778 0.667 CB 1.459 10 residues pruned to eliminate duplicates Z: 6 5.860 1.444 0.278 0.642 1.000 0.800 N 1.243 Z: 6 8.230 1.549 0.924 0.788 1.000 0.800 CB 0.959 Z: 16 8.183 1.802 0.494 0.358 0.667 0.400 CB 1.372 15 residues pruned to eliminate duplicates Z: 10 13.473 1.965 0.727 0.732 0.889 0.444 CB 1.209 10 residues pruned to eliminate duplicates Z: 12 9.864 2.013 0.228 0.553 0.909 0.545 CB 1.257 12 residues pruned to eliminate duplicates Z: 31 25.799 2.034 0.454 0.646 0.967 0.567 CB 1.438 31 residues pruned to eliminate duplicates Z: 13 30.522 2.202 0.842 0.932 1.000 0.750 CB 1.518 13 residues pruned to eliminate duplicates Z: 7 4.607 1.347 0.445 0.542 0.833 0.667 N 1.112 Z: 9 10.738 1.793 0.395 0.823 1.000 0.875 CB 1.147 6 1.255 1.199 0.211 0.400 0.600 0.600 CB 0.716 ? Z: 13 26.284 2.205 0.762 0.920 0.917 0.917 CA 1.500 13 residues pruned to eliminate duplicates Z: 7 2.833 1.267 0.637 0.417 0.667 0.500 CA 0.912 Z: 9 2.944 1.416 0.283 0.336 0.875 0.500 N 0.782 Z: 7 3.315 1.267 0.362 0.398 1.000 0.667 CB 0.873 6 2.000 1.041 0.161 0.570 0.800 0.600 CB 0.865 ? Z: 14 8.034 1.702 0.499 0.271 0.846 0.462 CB 1.338 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 5.081 1.848 -0.013 0.489 0.875 0.500 CB 1.137 9 residues pruned to eliminate duplicates Z: 8 7.404 1.997 0.245 0.545 1.000 0.714 CB 1.078 8 residues pruned to eliminate duplicates Z: 9 12.426 1.824 0.342 0.730 1.000 0.750 CB 1.459 9 residues pruned to eliminate duplicates Z: 6 3.512 1.271 0.466 0.470 1.000 0.800 N 0.869 6 residues pruned to eliminate duplicates Z: 9 6.306 1.811 0.598 0.361 0.750 0.500 CB 1.192 9 residues pruned to eliminate duplicates Z: 11 7.761 1.762 0.365 0.561 1.000 0.500 CB 0.962 12 residues pruned to eliminate duplicates Z: 6 4.588 1.628 0.486 0.275 1.000 0.600 CA 1.094 6 residues pruned to eliminate duplicates Z: 9 8.661 1.760 0.318 0.526 1.000 0.875 CB 1.286 8 residues pruned to eliminate duplicates Z: 9 17.065 2.082 0.402 0.906 1.000 0.750 CB 1.469 9 residues pruned to eliminate duplicates Z: 9 14.977 2.131 0.585 0.835 0.875 0.750 CB 1.342 9 residues pruned to eliminate duplicates Z: 13 14.124 1.720 0.582 0.755 0.917 0.583 CB 1.303 13 residues pruned to eliminate duplicates Z: 10 22.547 2.040 0.811 0.917 1.000 0.778 CB 1.436 10 residues pruned to eliminate duplicates Z: 10 16.626 2.037 0.710 0.910 0.778 0.222 CB 1.451 10 residues pruned to eliminate duplicates Z: 11 18.982 1.922 0.667 0.812 1.000 0.400 CB 1.428 11 residues pruned to eliminate duplicates Z: 12 21.438 1.912 0.819 0.845 0.909 0.545 CB 1.520 12 residues pruned to eliminate duplicates Z: 11 19.880 2.014 0.705 0.858 0.900 0.700 CA 1.499 11 residues pruned to eliminate duplicates Z: 11 19.212 1.990 0.690 0.814 1.000 0.600 CB 1.375 11 residues pruned to eliminate duplicates Z: 7 17.532 2.222 0.684 0.899 1.000 0.667 CB 1.368 7 residues pruned to eliminate duplicates Z: 9 14.951 2.088 0.714 0.774 0.875 0.625 CB 1.325 9 residues pruned to eliminate duplicates Z: 16 15.753 1.801 0.543 0.701 1.000 0.800 CB 1.219 16 residues pruned to eliminate duplicates Z: 12 14.039 1.865 0.618 0.675 0.909 0.545 CB 1.312 12 residues pruned to eliminate duplicates Z: 12 14.250 1.894 0.565 0.761 0.909 0.545 CB 1.264 12 residues pruned to eliminate duplicates Z: 13 14.667 1.812 0.828 0.640 1.000 0.333 CB 1.122 13 residues pruned to eliminate duplicates Z: 9 6.341 1.644 0.385 0.543 0.875 0.500 CB 1.079 9 residues pruned to eliminate duplicates Z: 9 10.848 1.657 0.810 0.607 0.875 0.500 CA 1.320 9 residues pruned to eliminate duplicates Z: 6 5.262 1.671 0.893 0.560 0.600 0.600 CA 1.169 Z: 7 2.179 1.489 0.375 0.228 1.000 0.500 CA 0.597 7 residues pruned to eliminate duplicates Z: 53 31.513 2.010 0.500 0.569 0.942 0.692 CB 1.438 55 residues pruned to eliminate duplicates Z: 6 3.702 1.863 0.023 0.204 0.800 0.400 O 1.543 6 residues pruned to eliminate duplicates Z: 32 20.822 1.940 0.659 0.522 0.806 0.516 CB 1.409 26 residues pruned to eliminate duplicates Z: 6 7.100 1.776 0.434 0.465 0.800 0.600 CA 1.616 6 residues pruned to eliminate duplicates Z: 23 27.847 2.107 0.662 0.660 0.864 0.682 CB 1.693 23 residues pruned to eliminate duplicates Z: 28 25.743 2.023 0.728 0.556 0.852 0.519 CB 1.576 28 residues pruned to eliminate duplicates Z: 36 27.365 2.077 0.531 0.614 0.886 0.686 CB 1.474 42 residues pruned to eliminate duplicates Z: 12 28.038 2.099 0.745 0.891 1.000 0.636 CA 1.659 12 residues pruned to eliminate duplicates Z: 28 30.653 2.110 0.652 0.601 0.926 0.667 CB 1.661 28 residues pruned to eliminate duplicates Z: 51 28.434 2.000 0.536 0.503 0.920 0.500 CB 1.419 51 residues pruned to eliminate duplicates Z: 40 26.949 2.044 0.613 0.563 0.846 0.564 CB 1.455 40 residues pruned to eliminate duplicates Z: 24 28.993 2.149 0.659 0.609 0.870 0.696 CA 1.758 24 residues pruned to eliminate duplicates Z: 20 29.048 2.129 0.716 0.718 0.895 0.789 CB 1.674 20 residues pruned to eliminate duplicates Z: 23 28.580 2.114 0.547 0.661 0.955 0.773 CB 1.681 23 residues pruned to eliminate duplicates Z: 27 32.067 2.133 0.611 0.636 0.962 0.654 CB 1.675 27 residues pruned to eliminate duplicates Z: 41 26.596 2.006 0.500 0.582 0.875 0.675 CB 1.477 41 residues pruned to eliminate duplicates Z: 7 3.205 1.891 -0.243 0.513 0.833 0.667 CB 1.083 7 residues pruned to eliminate duplicates Z: 7 3.013 1.585 -0.019 0.368 0.833 0.500 N 1.094 7 residues pruned to eliminate duplicates Z: 19 12.638 1.794 0.317 0.569 0.889 0.556 CB 1.327 19 residues pruned to eliminate duplicates Z: 27 29.636 2.118 0.655 0.582 0.923 0.654 CA 1.661 27 residues pruned to eliminate duplicates Z: 42 28.038 1.993 0.551 0.562 0.878 0.610 CB 1.519 41 residues pruned to eliminate duplicates Z: 7 6.660 1.707 0.583 0.411 1.000 0.333 CA 1.104 7 residues pruned to eliminate duplicates Z: 6 3.825 1.562 0.273 0.334 1.000 0.200 CA 1.031 6 residues pruned to eliminate duplicates Z: 19 11.762 2.006 0.184 0.391 0.889 0.500 CB 1.474 19 residues pruned to eliminate duplicates Z: 37 21.699 2.033 0.442 0.529 0.861 0.444 CB 1.392 37 residues pruned to eliminate duplicates Z: 17 8.333 1.996 0.365 0.258 0.812 0.500 CB 1.243 17 residues pruned to eliminate duplicates Z: 18 11.318 2.024 0.333 0.287 0.882 0.412 CB 1.466 18 residues pruned to eliminate duplicates Z: 20 12.065 2.010 0.550 0.269 0.895 0.526 CB 1.292 20 residues pruned to eliminate duplicates Z: 16 9.876 1.957 0.374 0.260 0.867 0.467 CB 1.440 16 residues pruned to eliminate duplicates Z: 19 14.564 2.043 0.299 0.409 0.944 0.611 CB 1.507 19 residues pruned to eliminate duplicates Z: 21 10.244 1.962 0.399 0.328 0.800 0.500 CB 1.260 21 residues pruned to eliminate duplicates Z: 18 11.079 2.079 0.315 0.326 0.824 0.706 CB 1.445 18 residues pruned to eliminate duplicates Z: 42 26.727 1.981 0.651 0.574 0.902 0.634 CB 1.318 43 residues pruned to eliminate duplicates Z: 18 16.679 2.016 0.467 0.782 0.882 0.765 CB 1.210 18 residues pruned to eliminate duplicates Z: 29 24.875 1.975 0.616 0.661 0.964 0.714 CB 1.316 38 residues pruned to eliminate duplicates Z: 16 13.372 1.915 0.337 0.614 1.000 0.667 CB 1.211 16 residues pruned to eliminate duplicates Z: 26 22.928 2.004 0.802 0.642 0.960 0.600 CB 1.159 26 residues pruned to eliminate duplicates Z: 28 18.568 1.962 0.573 0.601 0.926 0.519 CB 1.135 28 residues pruned to eliminate duplicates Z: 20 21.618 2.113 0.717 0.719 0.947 0.737 CB 1.184 20 residues pruned to eliminate duplicates Z: 26 22.343 1.970 0.783 0.675 1.000 0.720 CB 1.082 26 residues pruned to eliminate duplicates Z: 25 23.324 2.036 0.793 0.635 0.958 0.500 CB 1.199 25 residues pruned to eliminate duplicates Z: 38 18.112 1.926 0.493 0.539 0.919 0.649 CB 1.085 38 residues pruned to eliminate duplicates Z: 25 19.582 2.001 0.605 0.606 0.958 0.500 CB 1.175 25 residues pruned to eliminate duplicates Z: 32 22.734 1.927 0.670 0.628 0.968 0.613 CB 1.163 32 residues pruned to eliminate duplicates Z: 25 22.941 2.028 0.679 0.656 0.958 0.417 CB 1.241 25 residues pruned to eliminate duplicates Z: 26 16.939 1.940 0.663 0.672 0.840 0.480 CB 1.066 26 residues pruned to eliminate duplicates Z: 30 20.906 1.926 0.673 0.632 0.897 0.483 CB 1.187 30 residues pruned to eliminate duplicates Z: 25 20.250 2.023 0.672 0.701 0.958 0.708 CB 1.061 25 residues pruned to eliminate duplicates Z: 7 9.611 2.106 0.130 0.744 0.833 0.667 CA 1.589 7 residues pruned to eliminate duplicates Z: 7 10.732 2.051 0.395 0.703 1.000 0.833 CA 1.273 7 residues pruned to eliminate duplicates Z: 9 9.937 1.886 0.405 0.650 0.875 0.750 CA 1.317 9 residues pruned to eliminate duplicates Z: 9 12.956 1.892 0.361 0.768 1.000 0.750 CA 1.403 15 residues pruned to eliminate duplicates Z: 8 13.368 1.932 0.656 0.855 0.857 0.571 CA 1.360 9 residues pruned to eliminate duplicates Z: 8 13.475 1.800 0.686 0.862 0.857 0.857 CA 1.437 7 residues pruned to eliminate duplicates Z: 6 9.200 1.770 1.025 0.280 1.000 0.600 CA 1.472 6 residues pruned to eliminate duplicates Z: 17 14.604 1.907 0.543 0.434 0.875 0.500 N 1.518 17 residues pruned to eliminate duplicates Z: 14 14.392 2.060 0.584 0.520 0.769 0.538 N 1.559 14 residues pruned to eliminate duplicates Z: 14 16.561 2.048 0.645 0.505 0.846 0.538 N 1.603 14 residues pruned to eliminate duplicates Z: 62 40.296 2.110 0.567 0.565 0.934 0.672 CB 1.568 68 residues pruned to eliminate duplicates Z: 6 3.404 1.598 0.721 0.278 0.800 0.400 CA 0.890 6 residues pruned to eliminate duplicates Z: 20 19.535 2.031 0.508 0.535 0.947 0.579 CA 1.492 20 residues pruned to eliminate duplicates Z: 26 26.237 2.179 0.417 0.552 1.000 0.720 CA 1.615 26 residues pruned to eliminate duplicates Z: 28 24.416 2.105 0.484 0.504 0.926 0.667 CA 1.619 28 residues pruned to eliminate duplicates Z: 33 19.561 1.977 0.414 0.435 0.875 0.594 CA 1.512 33 residues pruned to eliminate duplicates Z: 31 23.173 2.001 0.468 0.507 0.900 0.600 CA 1.590 31 residues pruned to eliminate duplicates Z: 64 34.785 2.043 0.495 0.508 0.905 0.619 CB 1.573 64 residues pruned to eliminate duplicates Z: 58 33.273 2.101 0.528 0.547 0.877 0.596 CB 1.495 58 residues pruned to eliminate duplicates Z: 52 31.601 2.094 0.418 0.557 0.922 0.588 CB 1.531 52 residues pruned to eliminate duplicates Z: 51 32.759 2.036 0.584 0.526 0.880 0.600 CB 1.591 51 residues pruned to eliminate duplicates Z: 63 32.960 2.053 0.582 0.489 0.855 0.613 CB 1.524 63 residues pruned to eliminate duplicates Z: 59 35.532 2.094 0.480 0.557 0.897 0.672 CA 1.588 59 residues pruned to eliminate duplicates Z: 62 35.323 2.075 0.535 0.530 0.902 0.590 CB 1.529 62 residues pruned to eliminate duplicates Z: 49 29.191 2.030 0.578 0.472 0.875 0.667 CB 1.546 49 residues pruned to eliminate duplicates Z: 45 33.486 2.063 0.503 0.599 0.909 0.727 CB 1.629 45 residues pruned to eliminate duplicates Z: 67 34.536 2.005 0.583 0.479 0.879 0.591 CA 1.556 67 residues pruned to eliminate duplicates Z: 59 34.302 2.116 0.478 0.531 0.879 0.638 CB 1.590 59 residues pruned to eliminate duplicates Z: 54 35.490 2.118 0.479 0.526 0.943 0.585 CB 1.609 54 residues pruned to eliminate duplicates Z: 46 34.450 2.134 0.484 0.548 0.911 0.667 CA 1.698 46 residues pruned to eliminate duplicates Z: 25 23.824 2.041 0.439 0.684 0.917 0.667 CB 1.526 25 residues pruned to eliminate duplicates Z: 60 41.140 2.115 0.589 0.548 0.932 0.627 CB 1.632 60 residues pruned to eliminate duplicates Z: 61 37.005 2.099 0.401 0.543 0.950 0.583 CB 1.641 61 residues pruned to eliminate duplicates Z: 59 36.927 2.136 0.429 0.562 0.948 0.672 CB 1.578 58 residues pruned to eliminate duplicates Z: 12 17.936 1.932 0.409 0.877 1.000 0.727 CB 1.443 12 residues pruned to eliminate duplicates Z: 62 39.570 2.112 0.575 0.524 0.934 0.656 CB 1.593 62 residues pruned to eliminate duplicates Z: 14 22.907 1.954 0.590 0.807 1.000 0.769 N 1.565 14 residues pruned to eliminate duplicates Z: 60 33.767 2.097 0.427 0.519 0.898 0.542 CA 1.605 60 residues pruned to eliminate duplicates Z: 46 34.163 2.135 0.442 0.578 0.933 0.600 CA 1.645 46 residues pruned to eliminate duplicates Z: 59 36.273 2.122 0.467 0.511 0.948 0.638 CB 1.596 59 residues pruned to eliminate duplicates Z: 62 35.666 2.094 0.480 0.522 0.902 0.639 CA 1.599 62 residues pruned to eliminate duplicates Z: 63 36.376 2.089 0.504 0.500 0.919 0.565 CB 1.599 63 residues pruned to eliminate duplicates Z: 56 32.237 2.062 0.430 0.521 0.927 0.527 CB 1.557 56 residues pruned to eliminate duplicates Z: 57 35.913 2.088 0.583 0.550 0.857 0.589 CB 1.613 57 residues pruned to eliminate duplicates Z: 36 25.548 2.096 0.397 0.564 0.914 0.600 CB 1.517 36 residues pruned to eliminate duplicates Z: 35 26.877 2.093 0.537 0.544 0.882 0.618 CB 1.556 35 residues pruned to eliminate duplicates Z: 61 33.563 2.087 0.491 0.534 0.850 0.667 CB 1.585 61 residues pruned to eliminate duplicates Z: 61 35.569 2.097 0.453 0.506 0.917 0.600 CA 1.635 61 residues pruned to eliminate duplicates Z: 57 34.406 2.053 0.501 0.524 0.946 0.589 CB 1.541 57 residues pruned to eliminate duplicates Z: 14 12.921 1.954 0.777 0.517 1.000 0.462 CB 1.015 14 residues pruned to eliminate duplicates Z: 14 10.117 2.026 0.642 0.468 0.846 0.385 CB 1.030 14 residues pruned to eliminate duplicates Z: 67 33.359 2.025 0.591 0.501 0.864 0.561 CB 1.474 67 residues pruned to eliminate duplicates Z: 59 35.105 2.084 0.586 0.541 0.897 0.569 CB 1.494 59 residues pruned to eliminate duplicates Z: 61 28.240 1.976 0.502 0.440 0.867 0.567 CB 1.508 61 residues pruned to eliminate duplicates Z: 15 15.300 1.905 0.650 0.462 0.929 0.429 CB 1.456 15 residues pruned to eliminate duplicates Z: 71 34.011 2.006 0.473 0.490 0.886 0.657 CB 1.569 71 residues pruned to eliminate duplicates Z: 79 42.125 2.083 0.565 0.562 0.859 0.615 CB 1.603 78 residues pruned to eliminate duplicates Z: 15 29.320 2.139 0.808 0.838 1.000 0.571 CA 1.514 15 residues pruned to eliminate duplicates Z: 19 24.837 2.122 0.885 0.633 0.889 0.611 CA 1.453 19 residues pruned to eliminate duplicates Z: 19 26.890 2.099 0.708 0.656 0.944 0.667 CA 1.619 19 residues pruned to eliminate duplicates Z: 18 24.864 2.145 0.729 0.718 0.882 0.588 CA 1.512 18 residues pruned to eliminate duplicates Z: 19 26.208 2.066 0.701 0.707 0.944 0.556 CA 1.542 19 residues pruned to eliminate duplicates Z: 19 27.040 2.139 0.839 0.656 0.889 0.667 CA 1.577 19 residues pruned to eliminate duplicates Z: 19 25.241 2.114 0.829 0.723 0.833 0.611 CA 1.510 19 residues pruned to eliminate duplicates Z: 17 30.969 2.212 0.867 0.689 0.938 0.438 CA 1.683 17 residues pruned to eliminate duplicates Z: 18 28.974 2.124 0.923 0.689 0.941 0.412 CA 1.537 18 residues pruned to eliminate duplicates Z: 19 29.400 2.171 0.917 0.660 0.889 0.278 CA 1.615 19 residues pruned to eliminate duplicates Z: 19 34.288 2.104 1.005 0.783 1.000 0.333 CB 1.493 19 residues pruned to eliminate duplicates Z: 20 27.691 2.057 0.855 0.701 0.895 0.368 CB 1.548 19 residues pruned to eliminate duplicates Z: 15 29.703 2.120 1.000 0.900 0.929 0.643 CB 1.440 15 residues pruned to eliminate duplicates Z: 6 4.475 1.518 0.377 0.452 1.000 0.200 CB 1.005 6 residues pruned to eliminate duplicates Z: 21 25.362 2.178 0.622 0.632 0.900 0.550 CA 1.576 21 residues pruned to eliminate duplicates Z: 21 30.813 2.211 0.719 0.682 1.000 0.550 CA 1.533 21 residues pruned to eliminate duplicates Z: 21 26.057 2.190 0.534 0.634 0.950 0.550 CA 1.609 21 residues pruned to eliminate duplicates Z: 21 29.203 2.218 0.585 0.642 1.000 0.500 CB 1.626 22 residues pruned to eliminate duplicates Z: 13 22.444 2.177 0.676 0.832 0.917 0.750 CA 1.454 13 residues pruned to eliminate duplicates Z: 20 26.329 2.239 0.519 0.632 0.947 0.579 CA 1.656 20 residues pruned to eliminate duplicates Z: 21 28.963 2.205 0.684 0.610 1.000 0.450 CB 1.572 21 residues pruned to eliminate duplicates Z: 19 30.179 2.248 0.683 0.687 0.944 0.500 CA 1.677 19 residues pruned to eliminate duplicates Z: 19 33.145 2.244 0.867 0.685 0.944 0.500 CA 1.666 19 residues pruned to eliminate duplicates Z: 23 25.016 2.116 0.668 0.625 0.955 0.455 CB 1.407 23 residues pruned to eliminate duplicates Z: 21 31.675 2.178 0.758 0.650 1.000 0.500 CB 1.608 21 residues pruned to eliminate duplicates Z: 26 29.184 2.048 0.813 0.579 0.960 0.520 CB 1.517 21 residues pruned to eliminate duplicates Z: 12 25.547 2.306 1.052 0.819 0.818 0.364 CA 1.509 12 residues pruned to eliminate duplicates Z: 23 23.793 2.125 0.684 0.617 0.864 0.364 CB 1.469 23 residues pruned to eliminate duplicates Z: 25 24.561 2.076 0.610 0.583 0.958 0.375 CB 1.445 25 residues pruned to eliminate duplicates Z: 21 22.428 2.163 0.580 0.571 0.900 0.350 CA 1.522 21 residues pruned to eliminate duplicates Z: 36 21.289 1.952 0.573 0.518 0.886 0.343 CB 1.300 36 residues pruned to eliminate duplicates Z: 14 8.314 1.745 0.330 0.567 0.769 0.538 CB 1.212 17 residues pruned to eliminate duplicates Z: 6 4.921 1.485 0.486 0.386 1.000 0.600 CB 1.126 6 residues pruned to eliminate duplicates Z: 11 10.359 1.975 0.391 0.675 0.900 0.800 CB 1.128 13 residues pruned to eliminate duplicates Z: 10 9.035 1.925 0.630 0.509 0.778 0.333 CB 1.223 10 residues pruned to eliminate duplicates Z: 10 14.868 1.923 0.641 0.630 1.000 0.444 CB 1.390 10 residues pruned to eliminate duplicates Z: 8 10.256 1.890 0.492 0.684 0.857 0.714 N 1.353 8 residues pruned to eliminate duplicates Z: 17 13.536 1.953 0.386 0.461 0.875 0.562 CB 1.487 17 residues pruned to eliminate duplicates Z: 14 14.883 2.096 0.427 0.522 0.923 0.692 CB 1.464 14 residues pruned to eliminate duplicates Z: 15 14.785 2.080 0.442 0.453 0.929 0.643 CB 1.489 15 residues pruned to eliminate duplicates Z: 18 14.534 1.943 0.413 0.490 0.824 0.471 CB 1.575 18 residues pruned to eliminate duplicates Z: 15 14.544 2.054 0.519 0.509 0.857 0.643 CB 1.441 15 residues pruned to eliminate duplicates Z: 18 12.063 1.916 0.237 0.514 0.882 0.647 CB 1.380 18 residues pruned to eliminate duplicates Z: 9 3.170 1.312 0.055 0.540 0.875 0.750 N 0.890 9 residues pruned to eliminate duplicates Z: 21 11.291 1.851 0.361 0.444 0.900 0.500 CB 1.179 22 residues pruned to eliminate duplicates Z: 16 28.994 2.184 0.575 0.812 1.000 0.800 CB 1.660 16 residues pruned to eliminate duplicates Z: 21 31.955 2.148 0.569 0.779 1.000 0.800 CB 1.658 17 residues pruned to eliminate duplicates Z: 16 29.947 2.169 0.615 0.830 1.000 0.800 CB 1.660 17 residues pruned to eliminate duplicates Z: 16 31.185 2.193 0.691 0.822 1.000 0.800 CB 1.643 16 residues pruned to eliminate duplicates Z: 23 26.968 2.037 0.614 0.703 0.955 0.682 CB 1.523 23 residues pruned to eliminate duplicates Z: 22 25.571 2.098 0.630 0.738 0.905 0.571 CB 1.456 22 residues pruned to eliminate duplicates Z: 21 27.337 2.097 0.659 0.725 0.950 0.800 CB 1.509 21 residues pruned to eliminate duplicates Z: 16 25.603 2.179 0.548 0.800 0.933 0.533 CB 1.616 16 residues pruned to eliminate duplicates Z: 16 31.753 2.190 0.691 0.832 1.000 0.667 CB 1.661 16 residues pruned to eliminate duplicates Z: 24 21.506 2.028 0.492 0.722 0.957 0.696 CB 1.267 24 residues pruned to eliminate duplicates Z: 21 27.081 2.123 0.614 0.760 0.950 0.700 CB 1.476 21 residues pruned to eliminate duplicates Z: 23 26.481 2.057 0.643 0.715 0.955 0.545 CB 1.441 23 residues pruned to eliminate duplicates Z: 20 31.787 2.159 0.789 0.744 0.947 0.632 CB 1.603 20 residues pruned to eliminate duplicates Z: 18 28.151 2.084 0.785 0.734 0.941 0.588 CA 1.581 18 residues pruned to eliminate duplicates Z: 22 28.484 2.106 0.649 0.753 1.000 0.714 CB 1.429 22 residues pruned to eliminate duplicates Z: 26 20.114 1.962 0.598 0.525 0.840 0.520 CB 1.490 26 residues pruned to eliminate duplicates Z: 23 25.570 2.093 0.498 0.725 0.955 0.727 CB 1.487 22 residues pruned to eliminate duplicates Z: 12 13.877 1.869 0.292 0.863 1.000 0.818 CB 1.271 17 residues pruned to eliminate duplicates Z: 11 13.494 1.873 0.415 0.874 1.000 0.700 CB 1.172 12 residues pruned to eliminate duplicates Z: 11 14.064 1.881 0.629 0.754 0.900 0.500 CB 1.285 12 residues pruned to eliminate duplicates Z: 11 12.278 1.944 0.158 0.850 1.000 0.800 CB 1.278 11 residues pruned to eliminate duplicates Z: 12 15.220 1.932 0.547 0.885 0.818 0.727 CB 1.354 11 residues pruned to eliminate duplicates Z: 12 14.335 1.939 0.538 0.851 0.909 0.818 CB 1.180 12 residues pruned to eliminate duplicates Z: 12 13.937 1.907 0.324 0.820 0.909 0.636 CB 1.386 12 residues pruned to eliminate duplicates Z: 13 12.330 1.924 0.481 0.806 0.833 0.500 CB 1.148 13 residues pruned to eliminate duplicates Z: 12 16.302 1.946 0.342 0.844 1.000 0.636 CB 1.401 12 residues pruned to eliminate duplicates Z: 12 14.850 1.949 0.479 0.804 0.909 0.455 CB 1.310 12 residues pruned to eliminate duplicates 309 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 6 D: 8 E: 8 F: 12 G: 8 H: 9 I: 75 J: 9 K: 80 L: 21 M: 9 N: 15 O: 21 P: 12 CC for partial structure against native data = 28.18 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.476, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.537, Connect. = 0.705 for dens.mod. cycle 2 = 0.300, Contrast = 0.602, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.596, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.594, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.592, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.592, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.591, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.590, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.589, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2453 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 495 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 27.434 2.241 0.687 0.917 1.000 0.714 CB 1.370 B: 13 20.775 2.172 0.671 0.800 1.000 0.833 CA 1.272 C: 15 23.638 2.201 0.430 0.921 1.000 0.857 CB 1.412 15 residues pruned to eliminate duplicates D: 16 22.014 2.018 0.572 0.880 1.000 0.867 CA 1.299 E: 14 24.479 2.185 0.636 0.821 0.923 0.538 CB 1.557 F: 11 25.807 2.218 0.585 0.825 1.000 0.700 CA 1.752 G: 35 23.840 2.011 0.610 0.467 0.853 0.529 CB 1.531 H: 14 25.536 2.199 0.432 0.896 1.000 0.846 CB 1.611 15 residues pruned to eliminate duplicates I: 14 23.659 2.104 0.554 0.915 1.000 0.923 CA 1.418 14 residues pruned to eliminate duplicates J: 9 7.644 1.825 0.274 0.650 0.875 0.625 CB 1.156 K: 11 14.016 1.898 0.916 0.659 0.900 0.800 CA 1.169 11 residues pruned to eliminate duplicates L: 20 23.535 2.065 0.542 0.636 0.947 0.684 CB 1.576 12 residues pruned to eliminate duplicates M: 11 21.973 2.112 0.489 0.906 1.000 0.900 CA 1.572 N: 12 24.376 2.126 0.685 0.871 1.000 0.818 CA 1.496 12 residues pruned to eliminate duplicates O: 11 24.884 2.214 0.446 0.876 1.000 0.900 CB 1.787 11 residues pruned to eliminate duplicates P: 11 22.495 2.172 0.420 0.884 1.000 0.800 CB 1.666 11 residues pruned to eliminate duplicates Q: 16 27.164 2.141 0.519 0.855 1.000 0.733 CB 1.592 14 residues pruned to eliminate duplicates R: 12 23.799 2.105 0.528 0.900 1.000 0.545 N 1.594 11 residues pruned to eliminate duplicates S: 7 6.874 1.910 0.583 0.253 0.833 0.333 CA 1.480 T: 11 26.482 2.211 0.771 0.851 0.900 0.700 CB 1.760 11 residues pruned to eliminate duplicates U: 12 20.104 1.982 0.407 0.881 1.000 0.818 CB 1.575 12 residues pruned to eliminate duplicates V: 9 17.216 2.071 0.840 0.811 0.875 0.500 CB 1.393 W: 16 26.698 2.150 0.650 0.853 0.933 0.667 CB 1.539 16 residues pruned to eliminate duplicates X: 39 25.208 2.047 0.555 0.572 0.816 0.579 CB 1.469 19 residues pruned to eliminate duplicates Y: 16 26.957 2.115 0.827 0.877 1.000 0.800 CB 1.309 16 residues pruned to eliminate duplicates Z: 12 24.729 2.261 0.762 0.871 0.909 0.818 CA 1.502 13 residues pruned to eliminate duplicates Z: 6 6.454 1.754 0.377 0.747 1.000 0.600 CB 0.959 Z: 13 13.306 2.007 0.532 0.528 0.833 0.583 CA 1.457 13 residues pruned to eliminate duplicates Z: 12 24.526 2.269 0.685 0.886 1.000 0.727 CA 1.395 12 residues pruned to eliminate duplicates Z: 7 7.054 1.806 0.317 0.563 1.000 0.667 CB 1.139 7 residues pruned to eliminate duplicates Z: 17 26.272 2.125 0.621 0.852 0.938 0.875 CB 1.504 17 residues pruned to eliminate duplicates Z: 17 20.291 1.964 0.375 0.846 1.000 0.625 CB 1.396 17 residues pruned to eliminate duplicates Z: 11 13.711 1.870 0.508 0.659 1.000 0.500 CB 1.326 Z: 11 12.546 1.973 0.122 0.858 0.900 0.800 CA 1.466 Z: 12 12.709 1.923 0.153 0.864 1.000 0.909 CB 1.267 11 residues pruned to eliminate duplicates Z: 10 16.666 1.967 0.464 0.902 0.889 0.778 CA 1.548 9 residues pruned to eliminate duplicates Z: 30 25.938 2.079 0.514 0.564 0.897 0.621 CB 1.604 31 residues pruned to eliminate duplicates Z: 26 19.535 2.036 0.374 0.525 0.920 0.560 CA 1.481 26 residues pruned to eliminate duplicates Z: 9 15.722 2.156 0.105 0.909 1.000 0.875 CA 1.657 9 residues pruned to eliminate duplicates Z: 11 23.094 2.287 0.849 0.862 0.800 0.700 CA 1.585 11 residues pruned to eliminate duplicates Z: 8 12.846 1.961 0.546 0.839 0.857 0.714 CA 1.396 Z: 14 16.728 2.068 0.233 0.869 1.000 0.846 CB 1.329 14 residues pruned to eliminate duplicates Z: 11 24.692 2.167 0.584 0.843 1.000 0.700 CA 1.694 11 residues pruned to eliminate duplicates Z: 12 24.267 2.268 0.837 0.873 0.818 0.636 CA 1.563 12 residues pruned to eliminate duplicates Z: 15 26.855 2.103 0.866 0.886 0.929 0.786 CB 1.421 15 residues pruned to eliminate duplicates Z: 10 16.531 2.072 0.571 0.769 0.889 0.667 CB 1.501 11 residues pruned to eliminate duplicates Z: 11 19.447 2.151 0.348 0.873 1.000 0.900 CA 1.545 11 residues pruned to eliminate duplicates Z: 10 16.472 1.988 0.927 0.801 0.778 0.444 CB 1.416 10 residues pruned to eliminate duplicates Z: 14 27.452 2.195 0.880 0.873 1.000 0.615 CB 1.344 14 residues pruned to eliminate duplicates Z: 15 20.955 2.057 0.736 0.817 0.857 0.643 CB 1.389 15 residues pruned to eliminate duplicates Z: 10 13.505 1.856 0.552 0.882 1.000 0.778 CA 1.130 9 residues pruned to eliminate duplicates Z: 8 4.455 1.711 0.246 0.466 0.857 0.571 N 0.954 Z: 14 23.737 2.153 0.534 0.840 1.000 0.692 CB 1.488 14 residues pruned to eliminate duplicates Z: 17 29.618 2.150 0.681 0.867 1.000 0.875 CB 1.498 17 residues pruned to eliminate duplicates Z: 9 11.853 1.627 0.780 0.745 0.875 0.750 CB 1.329 8 residues pruned to eliminate duplicates Z: 16 28.652 2.185 0.576 0.866 1.000 0.867 CB 1.573 16 residues pruned to eliminate duplicates Z: 14 24.991 2.167 0.685 0.854 0.923 0.846 CB 1.518 14 residues pruned to eliminate duplicates Z: 47 26.959 2.061 0.467 0.467 0.870 0.609 CB 1.563 38 residues pruned to eliminate duplicates Z: 16 25.980 2.123 0.866 0.891 1.000 0.933 CB 1.218 16 residues pruned to eliminate duplicates Z: 14 27.156 2.174 0.692 0.903 0.923 0.769 CB 1.581 14 residues pruned to eliminate duplicates Z: 15 28.714 2.196 0.883 0.931 1.000 0.857 CB 1.297 15 residues pruned to eliminate duplicates Z: 8 22.316 2.214 0.798 0.897 1.000 0.857 CA 1.517 8 residues pruned to eliminate duplicates Z: 9 15.330 2.141 0.509 0.888 0.875 0.875 CB 1.381 10 residues pruned to eliminate duplicates Z: 11 17.278 2.033 0.496 0.625 1.000 0.600 N 1.598 19 residues pruned to eliminate duplicates Z: 9 7.904 1.816 0.252 0.782 0.875 0.625 CA 1.096 9 residues pruned to eliminate duplicates Z: 13 7.551 1.768 0.254 0.425 0.917 0.750 CB 1.160 13 residues pruned to eliminate duplicates Z: 11 21.643 2.160 0.769 0.875 1.000 0.600 CB 1.303 11 residues pruned to eliminate duplicates Z: 15 6.497 1.631 0.647 0.282 0.714 0.357 CB 1.157 Z: 10 18.844 2.118 0.548 0.867 1.000 0.889 CB 1.401 10 residues pruned to eliminate duplicates Z: 19 10.538 1.909 0.145 0.360 0.944 0.500 CB 1.399 Z: 14 20.507 2.108 0.354 0.862 1.000 0.769 CB 1.463 14 residues pruned to eliminate duplicates Z: 11 5.252 1.842 0.044 0.352 0.800 0.500 CB 1.267 Z: 14 23.738 2.125 0.820 0.817 0.846 0.615 CB 1.527 14 residues pruned to eliminate duplicates Z: 14 27.610 2.180 0.755 0.926 1.000 0.769 CB 1.403 14 residues pruned to eliminate duplicates Z: 16 29.231 2.139 0.852 0.925 1.000 0.867 CB 1.337 16 residues pruned to eliminate duplicates Z: 12 23.028 2.095 0.604 0.868 1.000 1.000 CA 1.510 12 residues pruned to eliminate duplicates Z: 15 25.151 2.080 0.651 0.861 1.000 0.786 CB 1.438 15 residues pruned to eliminate duplicates Z: 21 9.912 1.820 0.357 0.317 0.850 0.500 CB 1.292 20 residues pruned to eliminate duplicates Z: 9 15.101 2.072 0.739 0.832 0.875 0.750 CA 1.272 9 residues pruned to eliminate duplicates Z: 6 2.147 1.742 0.199 0.329 0.400 0.400 O 1.386 7 residues pruned to eliminate duplicates Z: 6 13.435 2.078 0.308 0.787 1.000 0.800 N 1.718 10 residues pruned to eliminate duplicates Z: 12 24.716 2.095 0.740 0.873 0.909 0.727 CA 1.638 12 residues pruned to eliminate duplicates Z: 12 21.702 2.054 0.577 0.903 1.000 0.818 CA 1.439 12 residues pruned to eliminate duplicates Z: 18 22.772 2.021 0.440 0.829 1.000 0.765 CB 1.429 17 residues pruned to eliminate duplicates Z: 9 13.399 2.185 -0.012 0.918 1.000 0.875 CB 1.548 9 residues pruned to eliminate duplicates Z: 12 21.148 2.060 0.525 0.811 1.000 0.545 CA 1.550 12 residues pruned to eliminate duplicates Z: 25 27.694 2.130 0.625 0.601 0.875 0.750 CA 1.696 25 residues pruned to eliminate duplicates Z: 7 11.962 1.964 0.782 0.719 1.000 0.833 CB 1.145 Z: 25 24.974 2.034 0.587 0.578 0.917 0.625 CA 1.598 26 residues pruned to eliminate duplicates Z: 18 9.236 1.838 0.407 0.319 0.706 0.412 CB 1.498 18 residues pruned to eliminate duplicates Z: 17 26.689 2.086 0.662 0.870 1.000 0.688 CB 1.405 17 residues pruned to eliminate duplicates Z: 7 12.514 1.883 0.663 0.620 1.000 0.667 CB 1.456 Z: 12 15.358 2.190 0.484 0.813 0.727 0.636 CA 1.493 12 residues pruned to eliminate duplicates Z: 9 17.526 2.091 0.674 0.903 0.875 0.750 CB 1.443 10 residues pruned to eliminate duplicates Z: 17 20.983 2.032 0.672 0.906 1.000 0.812 CB 1.098 17 residues pruned to eliminate duplicates Z: 10 14.393 2.258 0.342 0.889 0.889 0.778 CA 1.283 10 residues pruned to eliminate duplicates Z: 9 12.034 1.814 0.610 0.717 1.000 0.750 CA 1.197 9 residues pruned to eliminate duplicates Z: 13 21.914 2.153 0.652 0.880 1.000 0.917 CA 1.289 12 residues pruned to eliminate duplicates Z: 9 17.173 2.151 0.439 0.887 1.000 0.875 CB 1.414 9 residues pruned to eliminate duplicates Z: 12 24.527 2.071 0.660 0.859 1.000 0.727 CB 1.582 12 residues pruned to eliminate duplicates Z: 13 6.238 1.656 0.389 0.607 0.917 0.750 CB 0.772 13 residues pruned to eliminate duplicates Z: 7 2.694 1.649 0.094 0.407 0.667 0.333 CB 1.009 Z: 15 27.058 2.077 0.627 0.883 1.000 0.786 CA 1.546 15 residues pruned to eliminate duplicates Z: 12 10.181 1.981 0.281 0.483 1.000 0.636 CB 1.231 12 residues pruned to eliminate duplicates Z: 6 4.672 1.663 0.421 0.398 1.000 0.600 CB 0.984 Z: 10 9.395 2.061 -0.113 0.827 1.000 0.778 CA 1.291 10 residues pruned to eliminate duplicates Z: 7 10.284 2.014 0.444 0.781 1.000 0.667 CB 1.127 7 residues pruned to eliminate duplicates Z: 26 20.761 2.042 0.444 0.543 0.920 0.640 CA 1.467 26 residues pruned to eliminate duplicates Z: 12 19.066 2.049 0.324 0.884 1.000 0.818 CA 1.531 12 residues pruned to eliminate duplicates Z: 15 9.498 1.863 0.085 0.583 0.857 0.714 CB 1.354 15 residues pruned to eliminate duplicates Z: 6 5.371 1.840 0.478 0.486 0.600 0.600 CA 1.494 Z: 17 18.313 1.963 0.424 0.913 1.000 0.938 CB 1.159 16 residues pruned to eliminate duplicates Z: 14 23.392 2.158 0.643 0.818 0.923 0.769 CB 1.504 14 residues pruned to eliminate duplicates Z: 14 6.758 1.765 0.287 0.348 0.923 0.692 CB 1.054 14 residues pruned to eliminate duplicates Z: 15 25.290 2.167 0.865 0.922 0.929 0.857 CB 1.267 16 residues pruned to eliminate duplicates Z: 19 22.459 2.146 0.490 0.684 0.833 0.667 CB 1.679 19 residues pruned to eliminate duplicates Z: 20 8.701 1.595 0.545 0.515 0.789 0.632 CB 1.011 Z: 12 25.937 2.306 1.082 0.875 0.818 0.364 CA 1.448 12 residues pruned to eliminate duplicates Z: 12 11.291 1.933 0.310 0.848 0.818 0.636 CB 1.219 12 residues pruned to eliminate duplicates Z: 52 29.350 2.021 0.593 0.532 0.941 0.647 CB 1.314 45 residues pruned to eliminate duplicates Z: 16 31.499 2.149 0.654 0.889 1.000 0.933 CB 1.648 17 residues pruned to eliminate duplicates Z: 8 11.387 2.023 0.445 0.781 0.857 0.143 CB 1.341 8 residues pruned to eliminate duplicates Z: 6 8.594 1.831 0.196 0.883 1.000 1.000 CA 1.268 Z: 9 2.496 1.604 -0.155 0.435 0.750 0.500 N 0.928 Z: 13 3.758 1.499 0.436 0.224 0.667 0.333 N 1.043 13 residues pruned to eliminate duplicates Z: 15 20.916 2.137 0.434 0.936 1.000 0.857 CB 1.270 15 residues pruned to eliminate duplicates Z: 12 15.134 1.925 0.466 0.834 1.000 0.727 CB 1.212 12 residues pruned to eliminate duplicates Z: 25 24.106 2.078 0.591 0.569 0.833 0.750 CA 1.671 25 residues pruned to eliminate duplicates Z: 6 6.380 1.842 0.422 0.620 0.800 0.800 CA 1.215 6 residues pruned to eliminate duplicates Z: 6 2.555 1.775 0.248 0.468 0.800 0.800 CB 0.666 Z: 12 17.491 2.017 0.644 0.890 0.909 0.909 CA 1.259 12 residues pruned to eliminate duplicates Z: 14 28.298 2.236 0.696 0.912 1.000 0.923 CB 1.465 14 residues pruned to eliminate duplicates Z: 9 8.983 1.733 1.032 0.578 0.750 0.750 N 1.115 Z: 20 22.215 2.039 0.563 0.736 0.895 0.789 CB 1.445 14 residues pruned to eliminate duplicates Z: 19 29.481 2.190 0.583 0.766 0.944 0.778 CA 1.676 19 residues pruned to eliminate duplicates Z: 15 25.171 2.190 0.615 0.895 1.000 0.643 CB 1.364 15 residues pruned to eliminate duplicates Z: 7 10.035 1.593 0.653 0.883 1.000 1.000 N 1.125 5 residues pruned to eliminate duplicates Z: 8 7.836 1.844 0.571 0.507 0.857 0.571 CB 1.185 9 residues pruned to eliminate duplicates Z: 29 28.409 2.013 0.689 0.603 0.893 0.643 CB 1.603 29 residues pruned to eliminate duplicates Z: 18 9.625 1.859 0.247 0.392 0.882 0.471 CB 1.279 13 residues pruned to eliminate duplicates Z: 11 12.652 1.846 0.274 0.780 0.900 0.600 CA 1.476 11 residues pruned to eliminate duplicates Z: 6 4.226 1.865 0.216 0.559 0.800 0.800 CB 0.984 6 residues pruned to eliminate duplicates Z: 19 12.787 1.682 0.797 0.573 0.833 0.722 CB 1.115 21 residues pruned to eliminate duplicates Z: 7 6.882 1.566 0.052 0.844 1.000 0.500 CA 1.269 6 residues pruned to eliminate duplicates Z: 48 31.847 2.051 0.464 0.525 0.957 0.574 CB 1.576 48 residues pruned to eliminate duplicates Z: 7 6.630 1.771 0.205 0.897 1.000 1.000 CB 0.908 7 residues pruned to eliminate duplicates Z: 17 24.334 2.098 0.503 0.856 1.000 0.812 CB 1.423 17 residues pruned to eliminate duplicates Z: 13 19.184 2.190 0.359 0.877 0.917 0.750 CA 1.474 13 residues pruned to eliminate duplicates 6 1.245 1.658 -0.055 0.304 0.600 0.400 CB 0.737 ? Z: 27 18.460 1.931 0.491 0.545 0.846 0.654 CA 1.421 27 residues pruned to eliminate duplicates Z: 8 7.850 1.648 0.233 0.731 0.857 0.571 CB 1.384 8 residues pruned to eliminate duplicates Z: 11 23.529 2.040 0.750 0.857 1.000 0.900 CA 1.536 11 residues pruned to eliminate duplicates Z: 17 33.263 2.156 0.859 0.790 1.000 0.688 CA 1.608 20 residues pruned to eliminate duplicates Z: 10 12.235 1.677 0.502 0.798 1.000 0.778 CB 1.248 10 residues pruned to eliminate duplicates Z: 16 23.578 2.092 0.660 0.905 1.000 0.800 CB 1.248 16 residues pruned to eliminate duplicates Z: 10 3.092 1.920 -0.021 0.322 0.556 0.444 CB 1.200 6 residues pruned to eliminate duplicates Z: 11 13.352 1.951 0.555 0.718 1.000 0.900 CB 1.143 7 residues pruned to eliminate duplicates Z: 17 22.161 2.053 0.463 0.845 1.000 0.938 CB 1.371 17 residues pruned to eliminate duplicates Z: 11 16.889 2.090 0.350 0.817 0.900 0.700 CA 1.597 11 residues pruned to eliminate duplicates Z: 6 3.337 1.648 0.318 0.385 0.600 0.400 CA 1.294 6 residues pruned to eliminate duplicates Z: 11 18.067 1.970 0.799 0.829 0.900 0.600 CB 1.347 11 residues pruned to eliminate duplicates Z: 10 15.700 1.981 0.524 0.842 0.889 0.778 CA 1.453 11 residues pruned to eliminate duplicates Z: 14 10.950 1.731 0.577 0.584 0.923 0.615 CB 1.112 14 residues pruned to eliminate duplicates Z: 8 5.355 1.852 -0.020 0.520 0.857 0.857 N 1.276 7 1.502 1.455 0.157 0.246 0.500 0.500 CB 0.977 ? Z: 8 3.687 1.696 -0.079 0.367 1.000 0.429 CB 1.029 Z: 16 21.551 2.018 0.558 0.923 1.000 0.800 CB 1.243 16 residues pruned to eliminate duplicates Z: 8 13.273 1.833 0.697 0.772 1.000 0.571 CB 1.268 8 residues pruned to eliminate duplicates Z: 9 9.848 1.805 0.695 0.500 0.875 0.500 CB 1.301 Z: 8 4.757 1.566 0.301 0.414 0.857 0.571 N 1.127 Z: 8 12.593 1.930 0.711 0.829 0.857 0.714 N 1.265 8 residues pruned to eliminate duplicates Z: 18 20.838 2.019 0.747 0.872 0.941 0.882 CB 1.110 18 residues pruned to eliminate duplicates Z: 7 3.942 1.497 -0.021 0.479 1.000 0.667 CB 1.121 Z: 7 10.900 1.821 0.492 0.670 1.000 0.667 CB 1.400 7 residues pruned to eliminate duplicates Z: 12 18.311 1.929 0.610 0.855 0.909 0.727 CB 1.444 11 residues pruned to eliminate duplicates Z: 23 20.841 2.019 0.509 0.544 0.909 0.682 CA 1.538 23 residues pruned to eliminate duplicates Z: 9 8.158 1.891 0.498 0.638 0.875 0.625 CB 1.022 8 residues pruned to eliminate duplicates Z: 8 4.413 1.618 0.385 0.382 0.857 0.286 CB 0.984 Z: 8 10.119 1.838 0.382 0.596 1.000 0.571 CB 1.374 7 residues pruned to eliminate duplicates Z: 11 11.153 1.960 0.558 0.772 0.800 0.600 CB 1.135 11 residues pruned to eliminate duplicates Z: 18 12.960 1.763 0.640 0.583 0.882 0.647 CB 1.138 18 residues pruned to eliminate duplicates Z: 11 12.540 1.874 0.565 0.757 1.000 0.700 CA 1.075 9 residues pruned to eliminate duplicates Z: 6 6.096 1.552 0.818 0.679 0.800 0.400 CA 1.024 6 residues pruned to eliminate duplicates Z: 10 13.283 2.033 0.331 0.754 1.000 1.000 CB 1.306 11 residues pruned to eliminate duplicates Z: 6 9.756 1.860 0.823 0.825 1.000 0.600 N 0.971 6 residues pruned to eliminate duplicates Z: 6 6.296 1.516 0.672 0.787 1.000 0.600 CA 0.863 Z: 13 16.420 1.998 0.447 0.769 0.917 0.667 CB 1.409 13 residues pruned to eliminate duplicates Z: 11 4.028 1.803 -0.114 0.428 0.900 0.400 CB 0.955 Z: 8 4.260 1.552 0.372 0.420 0.714 0.571 CA 1.151 Z: 11 22.039 2.172 0.383 0.877 1.000 0.800 CA 1.685 11 residues pruned to eliminate duplicates Z: 11 5.080 1.712 0.070 0.567 0.700 0.600 CB 1.174 11 residues pruned to eliminate duplicates Z: 23 19.088 2.034 0.406 0.589 0.955 0.500 CB 1.369 17 residues pruned to eliminate duplicates Z: 8 20.566 2.214 0.913 0.879 0.857 0.429 CB 1.553 8 residues pruned to eliminate duplicates Z: 11 10.118 1.842 0.814 0.410 0.900 0.600 CB 1.169 7 residues pruned to eliminate duplicates Z: 15 15.904 1.698 0.597 0.883 0.929 0.786 CB 1.220 15 residues pruned to eliminate duplicates Z: 18 16.759 2.012 0.464 0.584 0.941 0.647 CB 1.352 18 residues pruned to eliminate duplicates Z: 9 5.351 1.641 0.756 0.619 0.625 0.375 CA 0.938 9 residues pruned to eliminate duplicates Z: 6 9.285 2.002 0.359 0.763 0.800 0.600 N 1.510 6 residues pruned to eliminate duplicates Z: 16 25.645 2.051 0.724 0.802 0.933 0.533 CB 1.541 16 residues pruned to eliminate duplicates Z: 11 17.601 1.980 0.472 0.908 1.000 0.900 CB 1.356 11 residues pruned to eliminate duplicates Z: 8 5.451 1.878 0.043 0.446 0.714 0.571 CB 1.556 8 residues pruned to eliminate duplicates Z: 36 25.636 1.964 0.472 0.529 0.971 0.686 CB 1.500 36 residues pruned to eliminate duplicates Z: 23 18.035 1.945 0.496 0.494 0.909 0.636 CA 1.462 23 residues pruned to eliminate duplicates Z: 17 22.979 2.066 0.481 0.870 0.938 0.812 CB 1.462 17 residues pruned to eliminate duplicates Z: 11 2.650 1.640 0.122 0.273 0.500 0.400 CB 1.178 10 residues pruned to eliminate duplicates Z: 6 2.297 1.960 -0.390 0.547 1.000 1.000 CB 0.820 6 residues pruned to eliminate duplicates Z: 6 8.784 1.867 0.424 0.651 1.000 0.800 N 1.284 6 residues pruned to eliminate duplicates Z: 11 15.036 2.104 0.237 0.844 0.900 0.800 CB 1.510 11 residues pruned to eliminate duplicates Z: 19 20.523 2.061 0.436 0.711 0.889 0.722 CA 1.518 19 residues pruned to eliminate duplicates Z: 8 10.796 1.860 0.941 0.714 0.857 0.714 CB 1.086 8 residues pruned to eliminate duplicates Z: 6 3.789 1.623 -0.292 0.570 1.000 0.600 N 1.378 Z: 11 3.306 1.633 0.392 0.279 0.700 0.500 CB 0.843 11 residues pruned to eliminate duplicates Z: 7 4.962 1.531 0.348 0.523 0.833 0.667 CB 1.151 Z: 12 21.397 2.039 0.603 0.651 1.000 0.545 CA 1.714 12 residues pruned to eliminate duplicates Z: 15 9.879 1.738 0.376 0.583 0.857 0.643 CB 1.190 15 residues pruned to eliminate duplicates Z: 11 5.554 1.610 0.386 0.383 0.800 0.500 CB 1.114 Z: 8 11.546 1.660 0.607 0.807 1.000 0.714 CB 1.251 9 residues pruned to eliminate duplicates Z: 15 8.725 1.945 0.145 0.445 1.000 0.714 CB 1.108 15 residues pruned to eliminate duplicates Z: 15 7.910 1.802 0.287 0.290 0.786 0.500 CA 1.468 15 residues pruned to eliminate duplicates Z: 6 6.967 1.788 0.710 0.635 0.800 0.800 N 1.122 6 residues pruned to eliminate duplicates Z: 11 16.790 1.944 0.608 0.848 0.900 0.700 CB 1.400 11 residues pruned to eliminate duplicates Z: 11 2.868 1.572 0.047 0.337 0.900 0.500 CB 0.731 11 residues pruned to eliminate duplicates Z: 10 13.009 1.773 0.606 0.834 1.000 1.000 CA 1.141 10 residues pruned to eliminate duplicates Z: 26 28.284 2.062 0.648 0.585 0.960 0.640 CA 1.598 29 residues pruned to eliminate duplicates Z: 8 14.692 1.940 0.423 0.830 1.000 0.714 N 1.513 8 residues pruned to eliminate duplicates Z: 18 7.416 1.653 0.499 0.332 0.765 0.529 CB 1.140 18 residues pruned to eliminate duplicates Z: 12 10.134 1.820 0.630 0.757 0.818 0.545 CB 1.002 12 residues pruned to eliminate duplicates Z: 12 16.464 2.029 0.411 0.804 0.909 0.909 CB 1.463 12 residues pruned to eliminate duplicates Z: 10 17.122 1.997 0.956 0.851 1.000 0.667 CA 1.081 11 residues pruned to eliminate duplicates Z: 14 12.023 2.084 0.344 0.452 0.846 0.615 CB 1.477 14 residues pruned to eliminate duplicates Z: 11 22.923 2.094 0.588 0.842 1.000 0.900 CB 1.625 11 residues pruned to eliminate duplicates Z: 15 12.037 1.767 0.792 0.355 0.929 0.571 CB 1.280 15 residues pruned to eliminate duplicates Z: 20 17.766 1.964 0.536 0.663 0.789 0.526 CB 1.471 20 residues pruned to eliminate duplicates Z: 7 12.877 2.181 0.412 0.781 1.000 0.500 CB 1.333 7 residues pruned to eliminate duplicates Z: 6 5.894 1.229 0.771 0.841 1.000 1.000 O 0.903 Z: 37 20.847 1.931 0.533 0.590 0.944 0.611 CB 1.140 37 residues pruned to eliminate duplicates 6 1.632 1.606 0.018 0.524 0.800 0.600 CB 0.545 ? Z: 14 14.328 2.065 0.484 0.641 0.769 0.692 CB 1.476 14 residues pruned to eliminate duplicates Z: 12 22.726 2.164 0.589 0.764 1.000 0.727 CA 1.577 12 residues pruned to eliminate duplicates Z: 9 10.207 1.832 0.176 0.874 1.000 1.000 CB 1.219 9 residues pruned to eliminate duplicates Z: 11 8.495 2.085 0.417 0.468 0.700 0.500 CB 1.342 11 residues pruned to eliminate duplicates Z: 9 8.150 2.016 -0.243 0.909 1.000 1.000 CA 1.340 9 residues pruned to eliminate duplicates Z: 18 8.279 1.684 0.418 0.388 0.765 0.588 CB 1.239 18 residues pruned to eliminate duplicates Z: 7 3.522 1.290 0.936 0.426 0.833 0.333 C 0.746 Z: 6 2.164 1.343 -0.038 0.298 1.000 0.600 N 0.939 6 1.646 1.066 0.070 0.318 1.000 0.600 O 0.788 ? Z: 16 20.249 2.014 0.434 0.835 0.933 0.800 CA 1.452 16 residues pruned to eliminate duplicates Z: 8 6.653 1.736 0.595 0.451 0.714 0.714 N 1.336 8 residues pruned to eliminate duplicates Z: 12 19.495 2.076 0.466 0.694 1.000 0.818 CA 1.618 12 residues pruned to eliminate duplicates Z: 6 4.683 1.296 0.307 0.802 1.000 0.600 O 0.949 Z: 10 9.235 1.418 0.992 0.564 1.000 0.667 N 1.024 Z: 7 3.493 1.496 0.224 0.722 0.833 0.833 CB 0.765 Z: 7 3.653 1.406 0.272 0.371 0.833 0.500 CB 1.149 Z: 11 3.307 1.418 0.708 0.273 0.500 0.300 N 1.117 11 residues pruned to eliminate duplicates Z: 20 12.429 1.972 0.611 0.547 0.632 0.316 CB 1.357 20 residues pruned to eliminate duplicates Z: 6 4.393 1.387 0.258 0.532 1.000 0.600 CB 1.091 Z: 6 2.213 1.711 -0.100 0.653 1.000 0.600 CB 0.557 5 residues pruned to eliminate duplicates Z: 6 5.048 1.412 0.572 0.527 0.800 0.800 CA 1.238 6 1.914 1.339 0.580 0.413 0.600 0.600 CB 0.738 ? 6 1.678 1.388 0.021 0.630 0.800 0.400 N 0.586 ? Z: 11 6.969 1.632 0.584 0.619 0.800 0.500 CB 0.952 11 residues pruned to eliminate duplicates Z: 25 21.108 1.920 0.540 0.584 0.917 0.458 CB 1.467 23 residues pruned to eliminate duplicates Z: 12 3.206 1.374 0.385 0.350 0.727 0.545 CB 0.821 Z: 10 8.784 1.978 0.333 0.739 0.778 0.444 CB 1.153 10 residues pruned to eliminate duplicates Z: 9 6.753 1.907 0.519 0.431 0.875 0.500 CB 1.012 8 residues pruned to eliminate duplicates Z: 10 3.231 1.638 0.449 0.135 0.556 0.111 N 1.286 Z: 6 5.174 1.492 0.367 0.699 0.800 0.200 CA 1.182 Z: 10 14.111 1.919 0.457 0.828 1.000 0.778 CB 1.266 10 residues pruned to eliminate duplicates 6 1.635 1.351 0.088 0.124 1.000 0.400 N 0.797 ? Z: 16 8.490 1.904 0.304 0.411 0.933 0.667 CB 1.038 17 residues pruned to eliminate duplicates Z: 8 5.491 1.659 0.182 0.694 1.000 0.714 CB 0.886 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 7.571 1.859 1.043 0.420 0.714 0.429 CB 1.147 5 residues pruned to eliminate duplicates Z: 6 3.209 1.493 0.525 0.440 0.800 0.800 N 0.839 6 residues pruned to eliminate duplicates Z: 7 7.021 1.838 0.700 0.499 0.667 0.500 CB 1.377 7 residues pruned to eliminate duplicates Z: 16 10.672 1.757 0.918 0.559 0.800 0.600 CB 0.965 16 residues pruned to eliminate duplicates Z: 7 7.547 1.969 0.162 0.600 1.000 0.833 CB 1.225 7 residues pruned to eliminate duplicates Z: 15 10.734 1.825 0.910 0.611 0.857 0.643 CB 0.865 15 residues pruned to eliminate duplicates Z: 6 4.973 1.880 0.373 0.534 1.000 0.200 CB 0.834 6 residues pruned to eliminate duplicates Z: 7 6.969 1.848 0.337 0.565 1.000 0.667 CB 1.080 8 residues pruned to eliminate duplicates Z: 6 3.492 1.315 0.604 0.361 1.000 0.800 N 0.860 Z: 12 19.523 1.922 0.635 0.841 0.909 0.636 CB 1.537 10 residues pruned to eliminate duplicates Z: 11 16.709 1.871 0.493 0.822 1.000 0.700 CB 1.431 11 residues pruned to eliminate duplicates Z: 9 21.118 2.133 0.717 0.890 1.000 0.625 CB 1.468 10 residues pruned to eliminate duplicates Z: 9 13.329 1.997 0.781 0.844 0.875 0.750 CB 1.127 9 residues pruned to eliminate duplicates Z: 12 13.249 1.846 0.745 0.648 1.000 0.636 CB 1.080 12 residues pruned to eliminate duplicates Z: 10 8.057 1.924 0.464 0.548 0.778 0.556 CB 1.170 10 residues pruned to eliminate duplicates Z: 12 12.023 1.743 0.773 0.704 0.909 0.455 CB 1.072 10 residues pruned to eliminate duplicates Z: 10 18.887 1.956 0.968 0.902 1.000 0.778 CB 1.167 12 residues pruned to eliminate duplicates Z: 11 17.447 1.911 0.996 0.830 0.800 0.500 CB 1.360 10 residues pruned to eliminate duplicates Z: 10 19.240 2.044 1.146 0.862 0.778 0.333 CB 1.380 10 residues pruned to eliminate duplicates Z: 8 12.254 1.739 0.592 0.903 1.000 0.857 CB 1.192 8 residues pruned to eliminate duplicates Z: 8 9.029 1.640 0.442 0.794 1.000 0.857 CB 1.115 7 residues pruned to eliminate duplicates Z: 8 11.710 1.724 0.858 0.895 1.000 0.714 CB 0.991 8 residues pruned to eliminate duplicates Z: 9 10.110 1.747 0.675 0.651 0.875 0.625 CB 1.213 9 residues pruned to eliminate duplicates Z: 7 10.615 1.679 1.072 0.661 0.833 0.500 CA 1.287 7 residues pruned to eliminate duplicates Z: 8 9.652 1.806 0.959 0.663 0.714 0.286 CB 1.241 8 residues pruned to eliminate duplicates Z: 7 6.479 1.699 0.368 0.424 1.000 0.500 CA 1.231 7 residues pruned to eliminate duplicates Z: 7 5.250 1.622 0.535 0.279 0.833 0.500 CA 1.327 7 residues pruned to eliminate duplicates Z: 7 10.682 1.753 0.796 0.642 1.000 0.667 CB 1.213 7 residues pruned to eliminate duplicates Z: 8 11.204 1.713 0.434 0.790 1.000 0.857 CB 1.337 15 residues pruned to eliminate duplicates Z: 7 4.187 1.371 0.632 0.455 0.833 0.500 O 0.960 7 residues pruned to eliminate duplicates Z: 20 11.656 1.913 0.361 0.294 0.895 0.632 CB 1.446 20 residues pruned to eliminate duplicates Z: 19 10.470 1.962 0.287 0.329 0.944 0.556 CB 1.248 18 residues pruned to eliminate duplicates Z: 6 2.327 1.497 0.321 0.257 0.600 0.400 CB 1.158 3 residues pruned to eliminate duplicates Z: 17 20.392 2.103 0.425 0.866 1.000 0.938 CB 1.245 17 residues pruned to eliminate duplicates Z: 25 23.645 2.009 0.600 0.757 1.000 0.792 CB 1.194 25 residues pruned to eliminate duplicates Z: 16 24.724 2.142 0.545 0.913 1.000 0.867 CB 1.365 16 residues pruned to eliminate duplicates Z: 26 19.285 1.959 0.708 0.681 0.920 0.640 CB 1.061 26 residues pruned to eliminate duplicates Z: 20 21.492 2.090 0.737 0.725 1.000 0.579 CB 1.109 20 residues pruned to eliminate duplicates Z: 20 17.406 2.068 0.420 0.746 0.947 0.632 CB 1.151 20 residues pruned to eliminate duplicates Z: 20 19.219 2.033 0.488 0.706 1.000 0.737 CB 1.208 20 residues pruned to eliminate duplicates Z: 25 19.731 2.010 0.559 0.711 1.000 0.500 CB 1.061 25 residues pruned to eliminate duplicates Z: 25 23.159 2.030 0.534 0.705 1.000 0.750 CB 1.260 25 residues pruned to eliminate duplicates Z: 26 19.607 1.922 0.519 0.697 0.960 0.880 CB 1.169 26 residues pruned to eliminate duplicates Z: 20 23.120 2.104 0.687 0.738 0.947 0.789 CB 1.274 20 residues pruned to eliminate duplicates Z: 24 22.765 2.018 0.548 0.720 1.000 0.609 CB 1.245 24 residues pruned to eliminate duplicates Z: 19 15.486 2.104 0.290 0.747 0.889 0.778 CB 1.213 19 residues pruned to eliminate duplicates Z: 45 33.135 2.116 0.543 0.631 0.909 0.682 CB 1.488 45 residues pruned to eliminate duplicates Z: 56 34.660 2.107 0.387 0.626 0.927 0.727 CB 1.531 56 residues pruned to eliminate duplicates Z: 50 31.094 2.053 0.600 0.537 0.918 0.633 CB 1.421 55 residues pruned to eliminate duplicates Z: 6 4.932 1.689 0.340 0.284 1.000 0.600 O 1.242 6 residues pruned to eliminate duplicates Z: 39 26.833 2.098 0.677 0.568 0.842 0.579 CB 1.375 39 residues pruned to eliminate duplicates Z: 33 23.307 2.066 0.444 0.522 0.844 0.688 CB 1.601 33 residues pruned to eliminate duplicates Z: 38 29.862 2.105 0.492 0.607 0.892 0.649 CB 1.583 38 residues pruned to eliminate duplicates Z: 26 28.062 2.123 0.556 0.611 0.960 0.680 CB 1.593 26 residues pruned to eliminate duplicates Z: 28 25.021 2.101 0.672 0.561 0.815 0.630 CA 1.586 28 residues pruned to eliminate duplicates Z: 33 25.063 2.068 0.479 0.528 0.844 0.562 CB 1.670 33 residues pruned to eliminate duplicates Z: 49 35.494 2.072 0.662 0.629 0.938 0.604 CB 1.405 44 residues pruned to eliminate duplicates Z: 10 27.825 2.236 0.873 0.881 0.889 0.778 CA 1.804 10 residues pruned to eliminate duplicates Z: 37 30.844 2.141 0.545 0.629 0.889 0.667 CB 1.549 37 residues pruned to eliminate duplicates Z: 11 26.779 2.149 0.813 0.863 1.000 0.700 CA 1.595 11 residues pruned to eliminate duplicates Z: 49 29.989 2.044 0.554 0.541 0.938 0.604 CB 1.396 49 residues pruned to eliminate duplicates Z: 30 26.965 2.112 0.547 0.572 0.897 0.621 CB 1.595 30 residues pruned to eliminate duplicates Z: 31 27.923 2.087 0.534 0.560 0.900 0.500 CB 1.669 31 residues pruned to eliminate duplicates Z: 8 3.040 1.814 -0.199 0.324 0.857 0.143 CB 1.119 8 residues pruned to eliminate duplicates Z: 15 5.443 1.714 0.249 0.225 0.714 0.357 CB 1.311 15 residues pruned to eliminate duplicates Z: 10 5.771 1.786 0.453 0.310 0.778 0.111 CB 1.177 10 residues pruned to eliminate duplicates Z: 39 23.077 2.019 0.457 0.485 0.816 0.447 CB 1.584 38 residues pruned to eliminate duplicates Z: 11 15.765 2.007 0.665 0.766 0.900 0.600 CB 1.309 11 residues pruned to eliminate duplicates Z: 11 16.255 1.920 0.391 0.837 1.000 0.900 CA 1.439 11 residues pruned to eliminate duplicates Z: 9 19.416 2.179 0.788 0.907 0.875 0.750 CB 1.431 10 residues pruned to eliminate duplicates Z: 10 17.248 2.041 0.546 0.901 0.889 0.778 CB 1.463 10 residues pruned to eliminate duplicates Z: 9 15.569 2.181 0.551 0.777 0.875 0.750 CB 1.457 9 residues pruned to eliminate duplicates Z: 22 10.808 1.801 0.468 0.487 0.762 0.476 CB 1.187 22 residues pruned to eliminate duplicates Z: 9 14.906 2.146 0.810 0.804 0.750 0.750 CB 1.387 9 residues pruned to eliminate duplicates Z: 39 35.761 2.146 0.619 0.601 0.921 0.737 CB 1.646 40 residues pruned to eliminate duplicates Z: 9 10.083 2.150 0.409 0.817 0.750 0.500 CB 1.191 8 residues pruned to eliminate duplicates Z: 7 12.446 1.818 0.398 0.837 1.000 0.833 N 1.496 7 residues pruned to eliminate duplicates Z: 13 9.426 1.727 0.492 0.480 0.833 0.250 CB 1.292 8 residues pruned to eliminate duplicates Z: 6 9.276 2.067 0.429 0.722 0.800 0.600 N 1.437 6 residues pruned to eliminate duplicates Z: 11 9.550 1.713 0.450 0.566 0.900 0.600 CA 1.267 11 residues pruned to eliminate duplicates Z: 10 11.126 1.794 0.528 0.681 1.000 0.778 CB 1.145 9 residues pruned to eliminate duplicates Z: 8 12.796 1.917 0.527 0.817 0.857 0.714 CB 1.465 9 residues pruned to eliminate duplicates Z: 9 7.397 1.700 0.180 0.787 1.000 1.000 CA 1.013 9 residues pruned to eliminate duplicates Z: 15 15.292 1.964 0.648 0.464 0.857 0.500 CA 1.529 12 residues pruned to eliminate duplicates Z: 6 8.502 1.861 0.535 0.427 1.000 0.600 O 1.436 6 residues pruned to eliminate duplicates Z: 27 20.023 2.055 0.419 0.547 0.885 0.538 CB 1.454 27 residues pruned to eliminate duplicates Z: 32 22.602 1.941 0.500 0.527 0.871 0.613 CA 1.559 32 residues pruned to eliminate duplicates Z: 28 23.636 2.073 0.410 0.557 0.926 0.630 CA 1.590 29 residues pruned to eliminate duplicates Z: 7 3.976 1.433 0.126 0.477 1.000 0.667 CA 1.030 7 residues pruned to eliminate duplicates Z: 27 25.077 2.057 0.520 0.564 0.962 0.538 CA 1.538 28 residues pruned to eliminate duplicates Z: 7 6.415 1.477 0.823 0.452 0.833 0.500 N 1.225 7 residues pruned to eliminate duplicates Z: 27 27.793 2.137 0.546 0.531 0.923 0.654 CA 1.732 27 residues pruned to eliminate duplicates Z: 26 25.367 2.043 0.653 0.546 0.920 0.680 CA 1.561 26 residues pruned to eliminate duplicates Z: 14 20.544 2.124 0.561 0.548 1.000 0.692 CA 1.639 14 residues pruned to eliminate duplicates Z: 22 17.217 2.007 0.458 0.475 0.905 0.571 CA 1.455 22 residues pruned to eliminate duplicates Z: 26 27.312 2.112 0.621 0.567 0.880 0.560 CA 1.699 26 residues pruned to eliminate duplicates Z: 26 27.441 2.132 0.685 0.549 0.880 0.560 CA 1.654 26 residues pruned to eliminate duplicates 6 1.618 1.377 0.250 0.379 0.400 0.200 N 1.195 ? Z: 7 2.171 1.626 0.169 0.406 0.833 0.833 CB 0.617 Z: 13 23.990 2.114 0.715 0.757 1.000 0.833 CA 1.519 13 residues pruned to eliminate duplicates Z: 54 37.990 2.081 0.552 0.571 0.925 0.698 CA 1.632 52 residues pruned to eliminate duplicates Z: 12 17.939 2.042 0.388 0.817 0.909 0.909 CA 1.593 12 residues pruned to eliminate duplicates Z: 48 32.760 2.073 0.564 0.518 0.894 0.596 CB 1.620 48 residues pruned to eliminate duplicates Z: 56 30.082 1.979 0.536 0.497 0.891 0.527 CB 1.503 56 residues pruned to eliminate duplicates Z: 46 30.728 2.110 0.555 0.489 0.911 0.622 CB 1.550 46 residues pruned to eliminate duplicates Z: 15 21.077 2.015 0.791 0.625 0.857 0.786 CA 1.618 15 residues pruned to eliminate duplicates Z: 34 26.700 2.076 0.501 0.567 0.909 0.667 CB 1.538 34 residues pruned to eliminate duplicates Z: 52 32.866 2.066 0.587 0.522 0.882 0.647 CB 1.556 52 residues pruned to eliminate duplicates Z: 23 19.462 2.045 0.521 0.506 0.864 0.682 CB 1.535 23 residues pruned to eliminate duplicates Z: 61 33.478 2.051 0.473 0.491 0.917 0.633 CA 1.575 61 residues pruned to eliminate duplicates Z: 58 36.359 2.110 0.497 0.540 0.912 0.596 CB 1.607 58 residues pruned to eliminate duplicates Z: 58 35.314 2.117 0.626 0.556 0.825 0.579 CB 1.560 58 residues pruned to eliminate duplicates Z: 66 32.946 2.027 0.420 0.508 0.938 0.646 CB 1.500 66 residues pruned to eliminate duplicates Z: 33 23.184 2.035 0.582 0.524 0.906 0.594 CB 1.372 33 residues pruned to eliminate duplicates Z: 36 24.697 2.064 0.528 0.511 0.857 0.657 CB 1.527 36 residues pruned to eliminate duplicates Z: 32 26.247 2.121 0.445 0.540 0.935 0.710 CB 1.580 32 residues pruned to eliminate duplicates Z: 15 11.166 1.976 0.642 0.406 0.857 0.429 CB 1.184 15 residues pruned to eliminate duplicates Z: 13 15.532 2.080 0.477 0.507 1.000 0.750 CB 1.449 13 residues pruned to eliminate duplicates Z: 61 33.160 2.043 0.615 0.472 0.917 0.550 CB 1.455 61 residues pruned to eliminate duplicates Z: 35 21.133 2.016 0.579 0.491 0.824 0.529 CB 1.396 35 residues pruned to eliminate duplicates Z: 71 41.433 2.087 0.556 0.570 0.929 0.657 CA 1.536 71 residues pruned to eliminate duplicates Z: 68 39.206 2.049 0.613 0.564 0.896 0.597 CB 1.522 68 residues pruned to eliminate duplicates Z: 34 32.403 2.046 0.707 0.627 0.939 0.636 CA 1.526 34 residues pruned to eliminate duplicates Z: 32 29.066 2.083 0.623 0.603 0.903 0.677 CA 1.550 32 residues pruned to eliminate duplicates Z: 33 26.582 2.048 0.523 0.588 0.938 0.625 CA 1.477 33 residues pruned to eliminate duplicates Z: 36 23.046 1.961 0.532 0.528 0.857 0.600 CA 1.471 36 residues pruned to eliminate duplicates Z: 20 20.565 2.003 0.418 0.629 1.000 0.632 CA 1.471 20 residues pruned to eliminate duplicates Z: 18 24.334 2.156 0.510 0.725 0.941 0.647 CA 1.573 18 residues pruned to eliminate duplicates Z: 20 20.427 2.079 0.309 0.695 0.947 0.737 CA 1.521 20 residues pruned to eliminate duplicates Z: 19 19.413 2.098 0.384 0.605 0.889 0.667 CA 1.605 19 residues pruned to eliminate duplicates Z: 20 23.047 2.076 0.581 0.680 0.895 0.684 CA 1.526 20 residues pruned to eliminate duplicates Z: 19 24.913 2.151 0.604 0.650 0.944 0.778 CA 1.567 19 residues pruned to eliminate duplicates Z: 20 21.250 2.031 0.446 0.590 0.947 0.684 CA 1.607 20 residues pruned to eliminate duplicates Z: 19 26.261 2.043 0.748 0.753 0.944 0.833 CA 1.464 19 residues pruned to eliminate duplicates Z: 19 27.709 2.166 0.626 0.693 0.944 0.778 CA 1.645 19 residues pruned to eliminate duplicates Z: 18 23.006 2.157 0.655 0.671 0.882 0.647 CA 1.513 18 residues pruned to eliminate duplicates Z: 22 21.402 1.971 0.724 0.565 0.857 0.571 CA 1.505 22 residues pruned to eliminate duplicates Z: 20 29.265 2.080 0.695 0.739 0.947 0.684 CB 1.622 20 residues pruned to eliminate duplicates Z: 20 27.565 2.062 0.724 0.768 0.947 0.789 CB 1.481 20 residues pruned to eliminate duplicates Z: 18 32.881 2.180 0.808 0.736 1.000 0.765 CA 1.638 18 residues pruned to eliminate duplicates Z: 20 27.861 2.051 0.875 0.689 0.947 0.684 CA 1.475 20 residues pruned to eliminate duplicates Z: 30 25.656 1.896 0.705 0.615 0.897 0.655 CB 1.474 30 residues pruned to eliminate duplicates Z: 15 28.467 2.096 1.013 0.880 0.929 0.357 CB 1.407 15 residues pruned to eliminate duplicates Z: 6 2.278 1.341 0.406 0.255 0.800 0.400 N 0.895 6 residues pruned to eliminate duplicates Z: 23 25.483 2.083 0.639 0.564 0.955 0.409 CB 1.566 23 residues pruned to eliminate duplicates Z: 24 24.579 2.049 0.712 0.605 0.913 0.565 CA 1.448 24 residues pruned to eliminate duplicates Z: 6 4.718 1.551 0.475 0.351 1.000 0.600 CA 1.084 6 residues pruned to eliminate duplicates Z: 23 26.121 2.097 0.593 0.608 1.000 0.409 CB 1.505 24 residues pruned to eliminate duplicates Z: 14 25.723 2.198 0.728 0.790 0.923 0.462 CB 1.578 14 residues pruned to eliminate duplicates Z: 23 27.613 2.117 0.719 0.593 1.000 0.455 CB 1.480 23 residues pruned to eliminate duplicates Z: 13 23.716 2.222 0.614 0.856 1.000 0.500 CA 1.407 13 residues pruned to eliminate duplicates Z: 24 23.008 2.030 0.582 0.601 0.957 0.609 CB 1.418 24 residues pruned to eliminate duplicates Z: 11 23.858 2.288 0.639 0.889 0.900 0.600 CB 1.609 11 residues pruned to eliminate duplicates Z: 20 24.551 2.100 0.565 0.714 0.947 0.474 CB 1.490 20 residues pruned to eliminate duplicates Z: 22 27.702 2.153 0.731 0.620 1.000 0.524 CB 1.448 19 residues pruned to eliminate duplicates Z: 12 23.808 2.277 0.709 0.876 0.909 0.545 CA 1.475 12 residues pruned to eliminate duplicates Z: 21 27.215 2.176 0.625 0.645 0.950 0.700 CA 1.582 21 residues pruned to eliminate duplicates Z: 19 26.433 2.167 0.703 0.686 0.944 0.611 CA 1.506 19 residues pruned to eliminate duplicates Z: 21 25.737 2.178 0.593 0.613 0.900 0.500 CA 1.656 21 residues pruned to eliminate duplicates Z: 21 24.694 2.182 0.568 0.642 0.900 0.400 CB 1.571 21 residues pruned to eliminate duplicates Z: 21 25.389 2.178 0.672 0.608 0.900 0.550 CB 1.564 21 residues pruned to eliminate duplicates Z: 12 12.512 1.901 0.692 0.567 1.000 0.636 CB 1.099 11 residues pruned to eliminate duplicates Z: 6 3.869 1.493 0.519 0.445 0.800 0.800 CB 1.009 6 residues pruned to eliminate duplicates Z: 16 9.081 1.772 0.522 0.527 0.800 0.600 CB 1.058 16 residues pruned to eliminate duplicates Z: 11 9.824 1.965 0.308 0.603 1.000 0.900 CB 1.096 11 residues pruned to eliminate duplicates Z: 16 14.185 2.034 0.393 0.480 0.933 0.533 CB 1.413 14 residues pruned to eliminate duplicates Z: 9 12.995 2.059 0.291 0.582 1.000 0.625 CB 1.597 9 residues pruned to eliminate duplicates Z: 8 13.282 2.083 0.849 0.592 0.714 0.429 CA 1.671 8 residues pruned to eliminate duplicates Z: 13 17.403 2.216 0.513 0.539 0.917 0.500 CB 1.573 15 residues pruned to eliminate duplicates Z: 8 11.979 1.935 0.405 0.727 1.000 0.429 N 1.357 8 residues pruned to eliminate duplicates Z: 16 16.348 2.037 0.386 0.546 0.933 0.600 CB 1.531 14 residues pruned to eliminate duplicates Z: 8 14.187 1.970 0.748 0.707 0.857 0.571 N 1.505 8 residues pruned to eliminate duplicates Z: 16 14.501 2.018 0.413 0.511 0.933 0.533 CB 1.391 16 residues pruned to eliminate duplicates Z: 16 16.758 2.066 0.455 0.513 1.000 0.533 CB 1.421 16 residues pruned to eliminate duplicates Z: 17 26.086 2.144 0.460 0.868 1.000 0.875 CB 1.523 17 residues pruned to eliminate duplicates Z: 21 26.865 2.119 0.599 0.744 0.950 0.700 CB 1.500 17 residues pruned to eliminate duplicates Z: 18 26.591 2.042 0.559 0.842 1.000 0.765 CB 1.509 18 residues pruned to eliminate duplicates Z: 22 27.060 2.074 0.667 0.728 0.952 0.667 CB 1.460 21 residues pruned to eliminate duplicates Z: 17 21.070 2.065 0.232 0.878 1.000 0.875 CB 1.503 17 residues pruned to eliminate duplicates Z: 24 25.758 2.036 0.689 0.721 0.826 0.565 CB 1.549 25 residues pruned to eliminate duplicates Z: 16 33.485 2.227 0.711 0.881 1.000 0.800 CB 1.643 16 residues pruned to eliminate duplicates Z: 27 24.649 2.009 0.487 0.698 0.962 0.692 CB 1.405 25 residues pruned to eliminate duplicates Z: 17 25.421 2.150 0.663 0.803 0.938 0.812 CB 1.455 17 residues pruned to eliminate duplicates Z: 20 30.066 2.206 0.733 0.791 0.947 0.789 CB 1.475 20 residues pruned to eliminate duplicates Z: 21 27.071 2.142 0.664 0.764 0.900 0.600 CB 1.494 21 residues pruned to eliminate duplicates Z: 16 29.912 2.225 0.728 0.810 0.933 0.600 CB 1.643 16 residues pruned to eliminate duplicates Z: 22 22.261 2.030 0.705 0.697 0.810 0.333 CB 1.448 22 residues pruned to eliminate duplicates Z: 21 30.410 2.152 0.781 0.741 0.950 0.800 CB 1.505 21 residues pruned to eliminate duplicates Z: 21 33.344 2.147 0.819 0.766 1.000 0.600 CB 1.508 21 residues pruned to eliminate duplicates Z: 28 21.143 1.924 0.633 0.600 0.926 0.630 CB 1.272 28 residues pruned to eliminate duplicates Z: 19 28.958 2.223 0.623 0.732 0.944 0.722 CB 1.626 19 residues pruned to eliminate duplicates Z: 21 28.702 2.134 0.591 0.773 0.950 0.800 CB 1.564 21 residues pruned to eliminate duplicates Z: 14 12.548 1.757 0.459 0.632 0.846 0.538 CB 1.418 14 residues pruned to eliminate duplicates Z: 13 11.003 1.858 0.260 0.583 0.917 0.583 CB 1.366 13 residues pruned to eliminate duplicates Z: 13 11.459 1.897 0.475 0.621 0.750 0.500 CB 1.406 13 residues pruned to eliminate duplicates Z: 9 11.546 1.981 0.358 0.727 0.875 0.625 CB 1.413 9 residues pruned to eliminate duplicates Z: 9 5.789 1.976 0.064 0.675 0.750 0.625 CB 1.105 9 residues pruned to eliminate duplicates Z: 10 10.286 2.047 0.242 0.707 0.778 0.556 CB 1.437 10 residues pruned to eliminate duplicates Z: 12 8.762 1.918 0.471 0.618 0.636 0.545 CB 1.316 12 residues pruned to eliminate duplicates Z: 14 9.319 1.860 0.542 0.652 0.615 0.385 CB 1.271 14 residues pruned to eliminate duplicates Z: 13 10.337 1.894 0.345 0.772 0.833 0.417 CB 1.105 13 residues pruned to eliminate duplicates 319 residues left after pruning, divided into chains as follows: A: 12 B: 7 C: 9 D: 17 E: 6 F: 12 G: 8 H: 20 I: 60 J: 8 K: 79 L: 23 M: 10 N: 16 O: 32 CC for partial structure against native data = 29.26 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.474, Connect. = 0.681 for dens.mod. cycle 1 = 0.300, Contrast = 0.538, Connect. = 0.707 for dens.mod. cycle 2 = 0.300, Contrast = 0.607, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.600, Connect. = 0.740 for dens.mod. cycle 4 = 0.300, Contrast = 0.599, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.596, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.596, Connect. = 0.746 for dens.mod. cycle 7 = 0.300, Contrast = 0.594, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.594, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.592, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2461 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 493 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 25.652 2.207 0.660 0.910 1.000 0.857 CB 1.327 B: 11 15.816 2.253 0.478 0.826 0.900 0.800 CA 1.258 C: 11 24.930 2.130 0.728 0.867 0.900 0.700 CA 1.741 D: 14 17.529 2.084 0.260 0.887 1.000 1.000 CA 1.335 E: 16 21.853 2.110 0.661 0.891 1.000 0.800 CB 1.158 16 residues pruned to eliminate duplicates F: 15 25.117 2.134 0.792 0.779 0.857 0.643 CB 1.601 G: 14 22.332 2.116 0.495 0.820 1.000 0.846 CB 1.483 14 residues pruned to eliminate duplicates H: 9 16.589 2.260 0.120 0.919 1.000 0.875 CB 1.634 I: 11 24.732 2.132 0.901 0.846 0.800 0.600 CA 1.793 11 residues pruned to eliminate duplicates J: 12 22.575 2.110 0.455 0.897 1.000 1.000 CA 1.587 K: 8 18.085 2.205 0.710 0.881 0.857 0.714 CB 1.531 9 residues pruned to eliminate duplicates L: 47 27.367 2.045 0.431 0.512 0.870 0.630 CB 1.567 12 residues pruned to eliminate duplicates M: 13 21.086 2.094 0.647 0.881 1.000 0.833 CA 1.279 11 residues pruned to eliminate duplicates N: 14 20.985 2.162 0.469 0.870 0.923 0.846 CA 1.449 14 residues pruned to eliminate duplicates O: 34 27.703 2.137 0.441 0.585 0.939 0.818 CB 1.536 34 residues pruned to eliminate duplicates P: 16 26.106 2.127 0.561 0.838 1.000 0.667 CB 1.517 15 residues pruned to eliminate duplicates Q: 14 16.796 2.021 0.321 0.853 0.923 0.846 CA 1.397 14 residues pruned to eliminate duplicates R: 12 18.610 2.109 0.245 0.857 1.000 0.818 CA 1.574 12 residues pruned to eliminate duplicates S: 29 22.706 1.987 0.487 0.548 0.893 0.643 CA 1.552 28 residues pruned to eliminate duplicates T: 11 14.367 2.071 0.121 0.860 1.000 0.800 CA 1.439 11 residues pruned to eliminate duplicates U: 12 12.462 1.971 0.393 0.796 0.818 0.636 CB 1.291 12 residues pruned to eliminate duplicates V: 9 8.490 1.949 0.406 0.418 0.875 0.500 CA 1.364 11 residues pruned to eliminate duplicates W: 11 18.189 2.042 0.661 0.821 0.900 0.700 CB 1.427 X: 40 24.412 2.023 0.458 0.484 0.923 0.590 CB 1.459 20 residues pruned to eliminate duplicates Y: 13 19.339 1.986 0.389 0.857 1.000 0.750 CB 1.490 13 residues pruned to eliminate duplicates Z: 11 21.565 2.084 0.547 0.882 1.000 0.900 CB 1.530 11 residues pruned to eliminate duplicates Z: 8 6.010 1.767 0.748 0.367 0.714 0.571 CB 1.187 Z: 10 17.200 1.952 0.635 0.855 1.000 0.667 N 1.325 Z: 10 14.117 2.071 -0.016 0.921 1.000 0.889 CA 1.625 8 residues pruned to eliminate duplicates Z: 14 19.138 2.122 0.618 0.867 0.923 0.538 CB 1.225 14 residues pruned to eliminate duplicates Z: 13 27.654 2.252 0.784 0.876 1.000 0.667 CA 1.444 13 residues pruned to eliminate duplicates Z: 16 16.334 2.086 0.664 0.888 0.867 0.800 CB 1.010 16 residues pruned to eliminate duplicates Z: 15 19.159 2.022 0.733 0.849 0.857 0.429 CB 1.264 15 residues pruned to eliminate duplicates Z: 25 30.252 2.113 0.760 0.567 1.000 0.667 CA 1.557 25 residues pruned to eliminate duplicates Z: 9 13.947 2.191 0.201 0.893 0.875 0.625 CA 1.538 9 residues pruned to eliminate duplicates Z: 10 14.852 1.977 0.781 0.791 0.778 0.444 CA 1.400 9 residues pruned to eliminate duplicates Z: 30 21.962 1.984 0.431 0.549 0.966 0.448 CB 1.418 30 residues pruned to eliminate duplicates Z: 24 16.503 2.100 0.181 0.465 0.870 0.522 CA 1.652 24 residues pruned to eliminate duplicates Z: 12 14.398 1.969 0.599 0.791 0.818 0.455 CB 1.306 12 residues pruned to eliminate duplicates Z: 16 26.299 2.127 0.588 0.836 0.933 0.933 CB 1.613 16 residues pruned to eliminate duplicates Z: 16 23.354 2.153 0.464 0.811 0.933 0.733 CB 1.563 16 residues pruned to eliminate duplicates Z: 9 11.568 2.173 0.157 0.832 0.750 0.500 CB 1.629 9 residues pruned to eliminate duplicates Z: 9 10.902 2.137 0.425 0.739 1.000 1.000 CB 1.022 Z: 8 18.404 2.345 0.206 0.894 1.000 1.000 CB 1.765 8 residues pruned to eliminate duplicates Z: 16 26.992 2.100 0.703 0.879 0.933 0.600 CB 1.513 16 residues pruned to eliminate duplicates Z: 10 10.623 1.783 0.722 0.829 0.778 0.556 N 1.115 10 residues pruned to eliminate duplicates Z: 10 10.634 1.867 0.141 0.881 0.889 0.889 CA 1.355 Z: 11 13.683 1.950 0.169 0.918 1.000 0.800 CB 1.339 11 residues pruned to eliminate duplicates Z: 15 27.260 2.167 0.802 0.904 1.000 0.786 CB 1.329 15 residues pruned to eliminate duplicates Z: 9 6.966 1.733 0.869 0.474 0.750 0.750 CB 1.041 Z: 8 8.827 1.738 0.459 0.692 0.857 0.714 CB 1.288 Z: 8 18.491 2.376 0.640 0.874 0.857 0.714 CA 1.523 8 residues pruned to eliminate duplicates Z: 14 27.170 2.156 0.813 0.867 0.923 0.692 CA 1.528 14 residues pruned to eliminate duplicates Z: 10 17.894 1.934 0.812 0.825 1.000 0.667 CA 1.285 10 residues pruned to eliminate duplicates Z: 15 21.935 2.065 0.525 0.862 0.929 0.714 CA 1.472 14 residues pruned to eliminate duplicates Z: 8 10.971 1.867 0.373 0.670 1.000 0.429 CB 1.382 Z: 6 8.723 2.004 0.426 0.781 0.800 0.800 N 1.332 Z: 11 14.036 1.975 0.374 0.772 0.900 0.500 CA 1.429 11 residues pruned to eliminate duplicates Z: 15 22.942 2.179 0.586 0.941 1.000 1.000 CB 1.231 15 residues pruned to eliminate duplicates Z: 7 8.121 1.717 0.649 0.609 0.833 0.500 CA 1.268 Z: 7 2.325 1.634 0.355 0.260 0.667 0.500 CB 0.846 Z: 12 4.787 1.664 0.388 0.272 0.909 0.364 CB 0.891 Z: 13 27.123 2.186 0.843 0.889 0.917 0.500 CB 1.525 13 residues pruned to eliminate duplicates Z: 9 3.477 1.442 0.269 0.372 0.875 0.250 C 0.881 Z: 11 20.363 2.140 0.464 0.889 0.900 0.800 CB 1.644 11 residues pruned to eliminate duplicates Z: 77 42.751 2.105 0.439 0.583 0.947 0.671 CB 1.578 83 residues pruned to eliminate duplicates Z: 14 23.389 2.120 0.963 0.822 0.923 0.615 CA 1.277 13 residues pruned to eliminate duplicates Z: 7 10.345 1.818 0.549 0.674 1.000 0.667 N 1.278 7 residues pruned to eliminate duplicates Z: 11 26.441 2.175 0.667 0.892 1.000 0.900 N 1.657 11 residues pruned to eliminate duplicates Z: 15 26.649 2.193 0.607 0.923 1.000 0.929 CB 1.421 15 residues pruned to eliminate duplicates Z: 8 4.383 1.801 -0.071 0.394 0.857 0.429 N 1.292 8 residues pruned to eliminate duplicates Z: 16 23.137 2.117 0.612 0.779 0.933 0.667 CB 1.466 16 residues pruned to eliminate duplicates Z: 7 12.888 2.024 0.311 0.848 1.000 0.667 CA 1.470 6 residues pruned to eliminate duplicates Z: 16 29.111 2.123 0.737 0.825 1.000 0.667 CB 1.539 16 residues pruned to eliminate duplicates Z: 9 6.732 1.624 0.916 0.395 0.750 0.625 CA 1.139 Z: 10 19.889 2.161 0.802 0.868 0.778 0.778 CA 1.600 10 residues pruned to eliminate duplicates Z: 17 18.770 2.027 0.689 0.865 0.938 0.500 CB 1.071 17 residues pruned to eliminate duplicates Z: 20 11.120 1.911 0.360 0.321 0.895 0.526 CB 1.335 Z: 6 12.652 1.955 0.418 0.831 1.000 0.600 N 1.533 7 residues pruned to eliminate duplicates Z: 16 21.311 2.012 0.963 0.904 0.933 0.600 CB 1.063 16 residues pruned to eliminate duplicates Z: 38 28.873 2.104 0.549 0.603 0.865 0.595 CB 1.526 40 residues pruned to eliminate duplicates Z: 9 14.488 2.055 0.421 0.899 1.000 1.000 CB 1.254 9 residues pruned to eliminate duplicates Z: 12 22.932 2.311 0.563 0.900 0.909 0.364 CA 1.504 12 residues pruned to eliminate duplicates Z: 12 14.722 2.172 0.289 0.922 0.909 0.909 CA 1.227 12 residues pruned to eliminate duplicates Z: 14 27.605 2.192 0.785 0.885 0.846 0.769 CB 1.670 15 residues pruned to eliminate duplicates Z: 13 27.196 2.087 1.186 0.882 0.833 0.583 CB 1.494 13 residues pruned to eliminate duplicates Z: 10 14.476 2.086 0.572 0.801 1.000 0.889 CB 1.132 9 residues pruned to eliminate duplicates Z: 13 19.120 2.199 0.844 0.854 0.750 0.417 CA 1.340 13 residues pruned to eliminate duplicates Z: 11 22.406 2.071 0.891 0.908 0.900 0.700 CA 1.428 11 residues pruned to eliminate duplicates Z: 11 8.512 1.883 0.337 0.445 1.000 0.700 CB 1.131 11 residues pruned to eliminate duplicates Z: 7 11.259 2.031 0.166 0.637 1.000 0.667 CB 1.708 Z: 8 15.692 2.085 0.715 0.842 0.857 0.429 CA 1.441 8 residues pruned to eliminate duplicates Z: 15 13.030 1.838 0.791 0.605 0.929 0.714 CB 1.031 Z: 21 17.673 2.009 0.396 0.605 0.950 0.650 CB 1.343 21 residues pruned to eliminate duplicates Z: 29 25.629 2.042 0.627 0.571 0.857 0.607 CB 1.587 29 residues pruned to eliminate duplicates Z: 8 11.719 1.875 0.543 0.802 0.857 0.429 CA 1.372 8 residues pruned to eliminate duplicates Z: 14 23.393 2.151 0.434 0.867 1.000 0.769 CB 1.539 14 residues pruned to eliminate duplicates Z: 7 14.034 2.005 0.676 0.847 0.833 0.500 N 1.519 7 residues pruned to eliminate duplicates Z: 11 18.979 1.935 0.625 0.868 1.000 0.700 CB 1.394 10 residues pruned to eliminate duplicates Z: 26 22.090 2.040 0.495 0.497 0.920 0.640 CA 1.579 26 residues pruned to eliminate duplicates Z: 13 21.304 2.164 0.859 0.750 1.000 0.583 CA 1.223 13 residues pruned to eliminate duplicates Z: 12 24.420 2.006 0.815 0.838 1.000 0.727 N 1.512 12 residues pruned to eliminate duplicates Z: 10 3.986 1.523 0.089 0.390 0.778 0.444 CB 1.158 Z: 16 27.380 2.113 0.671 0.806 1.000 0.800 CA 1.533 16 residues pruned to eliminate duplicates Z: 8 8.773 1.772 0.349 0.570 1.000 0.714 CB 1.296 8 residues pruned to eliminate duplicates Z: 11 16.453 2.028 0.497 0.779 0.900 0.600 CB 1.488 11 residues pruned to eliminate duplicates Z: 12 12.719 1.911 0.535 0.716 0.909 0.727 CB 1.182 12 residues pruned to eliminate duplicates Z: 12 23.685 2.065 0.625 0.863 1.000 0.909 CA 1.561 12 residues pruned to eliminate duplicates Z: 29 23.034 2.012 0.446 0.503 0.929 0.607 CA 1.606 29 residues pruned to eliminate duplicates Z: 10 11.667 1.964 0.158 0.803 1.000 0.889 CA 1.312 10 residues pruned to eliminate duplicates Z: 6 10.001 1.775 0.566 0.852 1.000 0.800 CB 1.189 Z: 12 4.704 1.715 0.285 0.213 0.636 0.545 N 1.418 7 residues pruned to eliminate duplicates Z: 9 19.027 2.072 0.846 0.896 1.000 0.875 CA 1.260 9 residues pruned to eliminate duplicates Z: 16 21.325 2.071 0.615 0.906 1.000 0.867 CB 1.171 16 residues pruned to eliminate duplicates Z: 17 18.631 2.045 0.714 0.884 0.938 0.625 CB 1.024 17 residues pruned to eliminate duplicates Z: 11 18.135 2.280 0.552 0.917 1.000 1.000 CA 1.144 11 residues pruned to eliminate duplicates Z: 9 8.866 1.880 0.568 0.527 0.875 0.750 CB 1.183 Z: 8 11.715 1.798 0.469 0.801 1.000 0.857 CB 1.288 8 residues pruned to eliminate duplicates Z: 12 7.577 1.974 0.165 0.360 0.818 0.545 CB 1.412 12 residues pruned to eliminate duplicates Z: 7 3.702 1.816 0.057 0.491 1.000 0.667 CB 0.795 Z: 9 3.403 1.733 0.030 0.585 1.000 0.375 CB 0.621 Z: 8 11.996 1.904 0.672 0.657 0.857 0.571 N 1.436 8 residues pruned to eliminate duplicates Z: 28 22.269 2.017 0.572 0.655 0.889 0.704 CB 1.316 26 residues pruned to eliminate duplicates Z: 12 12.795 1.793 0.314 0.887 1.000 0.727 CA 1.181 12 residues pruned to eliminate duplicates Z: 11 19.641 2.048 0.531 0.870 1.000 0.800 CA 1.446 11 residues pruned to eliminate duplicates Z: 16 21.571 2.110 0.524 0.868 1.000 0.800 CB 1.266 16 residues pruned to eliminate duplicates Z: 6 11.459 2.006 0.650 0.763 0.800 0.800 CB 1.531 6 residues pruned to eliminate duplicates Z: 49 28.465 2.026 0.372 0.555 0.917 0.604 CB 1.529 49 residues pruned to eliminate duplicates Z: 26 22.498 2.001 0.573 0.542 0.880 0.560 CB 1.560 26 residues pruned to eliminate duplicates Z: 9 13.704 2.145 0.204 0.873 0.875 0.750 CA 1.561 9 residues pruned to eliminate duplicates Z: 16 22.558 2.016 0.659 0.853 0.933 0.667 CB 1.378 16 residues pruned to eliminate duplicates Z: 8 5.954 1.584 0.172 0.824 0.857 0.857 CA 1.069 8 residues pruned to eliminate duplicates Z: 6 10.095 1.651 0.584 0.885 1.000 1.000 CA 1.247 5 residues pruned to eliminate duplicates Z: 14 21.108 2.108 0.854 0.849 0.923 0.769 CA 1.203 14 residues pruned to eliminate duplicates Z: 14 23.563 2.121 0.660 0.861 0.923 0.385 CB 1.477 14 residues pruned to eliminate duplicates Z: 14 26.792 2.194 0.726 0.833 0.923 0.615 CB 1.594 14 residues pruned to eliminate duplicates Z: 16 21.581 2.046 0.703 0.888 1.000 0.667 CB 1.152 16 residues pruned to eliminate duplicates Z: 11 24.970 2.054 1.049 0.821 0.900 0.700 CA 1.579 11 residues pruned to eliminate duplicates Z: 16 31.075 2.144 0.694 0.834 1.000 0.800 CA 1.657 16 residues pruned to eliminate duplicates Z: 11 7.378 1.750 0.373 0.556 0.900 0.600 CB 1.022 Z: 6 13.773 1.790 0.738 0.886 1.000 1.000 CA 1.428 6 residues pruned to eliminate duplicates Z: 12 18.428 1.908 0.601 0.898 1.000 1.000 CB 1.301 11 residues pruned to eliminate duplicates Z: 9 14.006 2.188 0.185 0.884 0.875 0.875 CA 1.578 9 residues pruned to eliminate duplicates Z: 23 16.604 1.940 0.351 0.463 0.909 0.727 CB 1.542 23 residues pruned to eliminate duplicates Z: 11 21.288 2.012 0.826 0.846 0.900 0.400 CB 1.512 11 residues pruned to eliminate duplicates Z: 11 22.064 2.028 0.806 0.866 1.000 0.800 CA 1.395 11 residues pruned to eliminate duplicates Z: 21 23.777 2.068 0.477 0.713 0.950 0.700 CB 1.511 21 residues pruned to eliminate duplicates Z: 11 18.125 2.059 0.368 0.891 1.000 0.800 CA 1.463 11 residues pruned to eliminate duplicates Z: 7 7.297 1.701 0.482 0.741 1.000 0.833 CB 0.952 7 residues pruned to eliminate duplicates Z: 8 8.758 1.803 0.198 0.794 0.857 0.571 CA 1.382 8 residues pruned to eliminate duplicates Z: 21 28.939 2.092 0.590 0.747 1.000 0.800 CB 1.560 15 residues pruned to eliminate duplicates Z: 7 4.575 1.736 -0.135 0.684 1.000 1.000 CB 1.050 Z: 8 10.157 1.902 0.520 0.542 1.000 0.857 CB 1.275 8 residues pruned to eliminate duplicates Z: 8 11.613 1.922 0.969 0.541 0.857 0.714 CB 1.300 8 residues pruned to eliminate duplicates Z: 24 23.776 2.035 0.525 0.559 0.957 0.565 CA 1.577 23 residues pruned to eliminate duplicates Z: 6 2.423 1.674 0.035 0.377 0.800 0.400 CB 0.891 Z: 11 18.408 2.076 0.443 0.849 0.900 0.800 CA 1.601 11 residues pruned to eliminate duplicates Z: 12 18.270 2.220 0.345 0.856 0.909 0.545 CA 1.497 12 residues pruned to eliminate duplicates Z: 7 9.005 1.628 0.792 0.629 0.833 0.667 CB 1.339 5 residues pruned to eliminate duplicates Z: 10 14.195 1.950 0.453 0.898 0.889 0.778 CA 1.344 10 residues pruned to eliminate duplicates Z: 14 7.085 1.597 0.394 0.467 0.769 0.462 N 1.186 6 residues pruned to eliminate duplicates Z: 21 21.063 2.108 0.534 0.608 0.900 0.550 CB 1.461 17 residues pruned to eliminate duplicates Z: 14 19.334 2.044 0.442 0.926 1.000 1.000 CA 1.276 14 residues pruned to eliminate duplicates Z: 7 6.576 1.769 0.641 0.518 0.667 0.500 CB 1.363 Z: 24 18.706 2.062 0.443 0.572 0.826 0.522 CB 1.480 24 residues pruned to eliminate duplicates Z: 16 23.369 2.065 0.424 0.854 1.000 0.867 CB 1.516 16 residues pruned to eliminate duplicates Z: 15 7.887 1.834 0.089 0.439 0.786 0.571 CB 1.431 7 residues pruned to eliminate duplicates Z: 78 47.077 2.107 0.447 0.603 0.974 0.662 CA 1.638 78 residues pruned to eliminate duplicates Z: 6 7.326 1.661 0.402 0.757 1.000 1.000 CB 1.119 Z: 6 6.000 1.759 0.168 0.760 1.000 0.600 CB 1.036 Z: 15 21.412 2.112 0.594 0.898 1.000 0.857 CB 1.216 15 residues pruned to eliminate duplicates Z: 9 10.459 1.978 0.333 0.718 1.000 0.625 CB 1.151 9 residues pruned to eliminate duplicates Z: 11 19.531 2.051 0.495 0.854 0.900 0.600 CA 1.652 11 residues pruned to eliminate duplicates Z: 6 2.075 1.394 0.274 0.436 0.800 0.800 CA 0.698 Z: 8 3.903 1.796 0.201 0.470 0.857 0.571 CB 0.822 Z: 13 7.930 1.932 0.494 0.401 0.667 0.583 CB 1.321 15 residues pruned to eliminate duplicates Z: 13 16.135 2.096 0.470 0.517 0.917 0.500 CB 1.622 13 residues pruned to eliminate duplicates Z: 11 20.406 1.980 0.605 0.869 1.000 0.700 CB 1.483 11 residues pruned to eliminate duplicates Z: 10 4.556 1.709 0.224 0.486 0.778 0.667 CB 0.948 17 residues pruned to eliminate duplicates Z: 7 4.538 1.602 0.092 0.588 0.833 0.500 CA 1.168 7 residues pruned to eliminate duplicates Z: 8 5.425 1.609 0.649 0.520 0.857 0.571 CB 0.883 8 residues pruned to eliminate duplicates Z: 30 25.182 2.063 0.561 0.508 0.897 0.655 CB 1.606 29 residues pruned to eliminate duplicates Z: 11 4.769 1.618 0.171 0.309 1.000 0.600 CB 0.984 Z: 6 5.339 1.965 -0.118 0.608 1.000 0.600 CB 1.243 6 residues pruned to eliminate duplicates Z: 9 9.570 1.895 0.086 0.806 1.000 0.875 CA 1.258 9 residues pruned to eliminate duplicates Z: 8 5.933 1.463 0.794 0.321 1.000 0.571 N 1.040 Z: 15 21.868 2.089 0.446 0.838 0.929 0.714 CA 1.557 15 residues pruned to eliminate duplicates Z: 10 9.303 1.688 0.591 0.610 0.889 0.667 CB 1.171 6 residues pruned to eliminate duplicates Z: 8 6.047 1.436 0.317 0.671 0.857 0.714 N 1.204 8 residues pruned to eliminate duplicates Z: 22 25.254 2.035 0.536 0.694 0.952 0.619 CA 1.551 18 residues pruned to eliminate duplicates Z: 10 21.517 1.986 0.969 0.891 1.000 0.778 CB 1.318 10 residues pruned to eliminate duplicates Z: 8 11.458 1.832 0.276 0.867 1.000 0.857 CA 1.355 7 residues pruned to eliminate duplicates Z: 6 4.069 1.434 0.301 0.607 0.800 0.800 CB 1.101 Z: 7 2.445 1.649 0.227 0.267 0.667 0.667 CB 0.965 6 residues pruned to eliminate duplicates Z: 6 2.498 1.832 -0.137 0.298 0.600 0.400 N 1.477 Z: 19 11.296 1.930 0.254 0.422 0.889 0.556 CB 1.341 19 residues pruned to eliminate duplicates Z: 19 8.467 1.630 0.284 0.453 0.944 0.500 CB 1.059 19 residues pruned to eliminate duplicates Z: 7 3.149 1.258 0.402 0.561 0.833 0.667 O 0.824 7 1.628 1.741 0.118 0.394 0.667 0.667 CB 0.573 ? Z: 13 12.945 1.811 0.300 0.815 0.917 0.583 CB 1.317 12 residues pruned to eliminate duplicates Z: 27 19.226 1.924 0.464 0.584 0.923 0.731 CB 1.338 38 residues pruned to eliminate duplicates Z: 29 17.324 1.940 0.754 0.606 0.821 0.643 CB 1.059 29 residues pruned to eliminate duplicates Z: 49 30.410 2.056 0.467 0.530 0.917 0.667 CB 1.541 49 residues pruned to eliminate duplicates Z: 8 7.131 1.852 0.257 0.662 1.000 0.714 CB 0.996 6 residues pruned to eliminate duplicates Z: 17 17.289 1.958 0.285 0.880 1.000 0.938 CB 1.245 17 residues pruned to eliminate duplicates Z: 15 12.500 1.936 0.466 0.526 0.929 0.714 CA 1.235 15 residues pruned to eliminate duplicates Z: 7 4.564 1.605 -0.160 0.756 1.000 0.833 CB 1.099 7 residues pruned to eliminate duplicates Z: 8 10.502 1.778 0.194 0.875 1.000 0.857 CA 1.360 8 residues pruned to eliminate duplicates Z: 8 6.427 1.581 0.169 0.653 1.000 1.000 CB 1.141 6 residues pruned to eliminate duplicates Z: 12 21.532 2.319 0.671 0.839 0.818 0.455 CA 1.529 12 residues pruned to eliminate duplicates Z: 11 12.627 1.951 0.147 0.815 1.000 0.700 CB 1.357 11 residues pruned to eliminate duplicates Z: 16 23.500 2.071 0.400 0.870 1.000 1.000 CA 1.528 16 residues pruned to eliminate duplicates Z: 9 17.211 1.904 0.514 0.891 1.000 0.750 CB 1.518 9 residues pruned to eliminate duplicates Z: 12 11.339 1.904 0.271 0.524 0.909 0.636 CB 1.518 12 residues pruned to eliminate duplicates Z: 8 4.792 1.560 0.353 0.516 0.714 0.571 CB 1.182 6 residues pruned to eliminate duplicates Z: 11 18.819 1.961 0.761 0.863 1.000 0.600 CB 1.264 11 residues pruned to eliminate duplicates Z: 17 16.329 2.043 0.656 0.451 0.812 0.562 CB 1.562 17 residues pruned to eliminate duplicates Z: 15 11.260 2.006 0.448 0.493 0.786 0.643 CB 1.328 15 residues pruned to eliminate duplicates Z: 24 14.881 2.075 0.058 0.678 0.957 0.652 CB 1.254 24 residues pruned to eliminate duplicates Z: 6 5.472 1.499 0.407 0.773 0.800 0.600 CB 1.139 Z: 8 13.776 1.831 0.713 0.825 1.000 0.714 N 1.252 8 residues pruned to eliminate duplicates Z: 8 6.925 1.759 0.723 0.554 0.857 0.571 N 0.955 6 residues pruned to eliminate duplicates Z: 8 15.124 1.823 0.735 0.820 1.000 0.857 CB 1.370 7 residues pruned to eliminate duplicates Z: 19 13.130 1.835 0.453 0.430 0.944 0.500 CB 1.321 19 residues pruned to eliminate duplicates Z: 7 5.676 1.757 0.020 0.772 1.000 0.833 CB 1.017 7 residues pruned to eliminate duplicates Z: 9 2.226 1.573 -0.021 0.185 0.625 0.375 CB 1.195 Z: 19 10.094 1.926 0.312 0.261 0.889 0.389 CB 1.391 19 residues pruned to eliminate duplicates Z: 46 26.292 2.023 0.362 0.505 0.911 0.667 CA 1.553 46 residues pruned to eliminate duplicates Z: 8 3.454 1.541 0.428 0.087 0.714 0.429 O 1.414 8 residues pruned to eliminate duplicates Z: 7 4.411 1.371 1.092 0.408 0.833 0.667 CB 0.830 Z: 16 20.222 2.116 0.607 0.877 0.933 0.800 CB 1.195 16 residues pruned to eliminate duplicates Z: 11 5.664 1.704 0.410 0.426 0.800 0.500 CB 1.007 Z: 17 22.369 2.109 0.654 0.805 0.875 0.625 CA 1.404 17 residues pruned to eliminate duplicates Z: 11 22.021 2.044 0.731 0.854 1.000 0.700 CA 1.454 11 residues pruned to eliminate duplicates Z: 8 3.412 1.531 0.185 0.419 0.857 0.286 CB 0.903 6 1.254 1.271 -0.010 0.296 0.600 0.400 CB 0.932 ? Z: 11 11.820 1.849 0.317 0.813 1.000 0.700 CA 1.168 11 residues pruned to eliminate duplicates Z: 6 4.177 1.852 0.019 0.407 0.800 0.400 N 1.364 Z: 8 10.239 1.792 0.318 0.823 1.000 0.714 N 1.238 8 residues pruned to eliminate duplicates Z: 10 19.920 1.993 1.054 0.885 1.000 0.667 CB 1.171 12 residues pruned to eliminate duplicates Z: 13 19.440 2.059 0.544 0.785 0.917 0.500 CB 1.499 13 residues pruned to eliminate duplicates Z: 7 22.871 2.231 1.030 0.727 1.000 0.667 CA 1.680 8 residues pruned to eliminate duplicates Z: 6 4.549 1.689 0.081 0.578 1.000 0.600 CB 1.034 Z: 11 17.724 1.884 0.582 0.847 1.000 0.700 CA 1.396 11 residues pruned to eliminate duplicates Z: 47 31.395 2.043 0.444 0.568 0.935 0.630 CB 1.572 47 residues pruned to eliminate duplicates Z: 9 7.219 1.947 0.237 0.607 0.875 0.750 CB 1.094 9 residues pruned to eliminate duplicates Z: 12 19.294 2.169 0.773 0.868 0.818 0.455 CA 1.351 12 residues pruned to eliminate duplicates Z: 16 10.132 1.963 0.249 0.472 0.800 0.533 CB 1.372 16 residues pruned to eliminate duplicates Z: 58 34.047 2.085 0.478 0.524 0.912 0.632 CB 1.566 58 residues pruned to eliminate duplicates Z: 7 11.232 1.767 0.495 0.795 1.000 0.833 CB 1.340 8 1.827 1.365 0.387 0.468 0.714 0.429 CB 0.528 ? Z: 7 4.599 1.648 0.277 0.386 1.000 0.500 CB 1.008 7 residues pruned to eliminate duplicates Z: 28 16.168 1.931 0.351 0.563 0.926 0.667 CB 1.211 28 residues pruned to eliminate duplicates Z: 21 24.155 2.060 0.610 0.666 0.900 0.650 CA 1.552 21 residues pruned to eliminate duplicates Z: 16 13.684 1.864 0.818 0.453 0.800 0.467 CA 1.368 16 residues pruned to eliminate duplicates 8 1.928 1.639 -0.167 0.363 0.714 0.714 CB 0.866 ? Z: 9 9.155 1.897 0.520 0.568 0.875 0.625 CB 1.201 9 residues pruned to eliminate duplicates Z: 50 28.462 1.972 0.523 0.573 0.939 0.551 CB 1.344 54 residues pruned to eliminate duplicates Z: 6 3.164 1.278 0.183 0.617 1.000 0.600 O 0.839 6 residues pruned to eliminate duplicates Z: 7 9.709 1.768 0.779 0.714 1.000 0.833 CB 1.039 7 residues pruned to eliminate duplicates Z: 10 6.112 1.649 0.504 0.168 1.000 0.444 CB 1.230 10 residues pruned to eliminate duplicates Z: 24 22.751 2.107 0.504 0.709 0.957 0.826 CB 1.294 24 residues pruned to eliminate duplicates Z: 15 11.028 1.916 0.456 0.470 0.857 0.500 CB 1.271 15 residues pruned to eliminate duplicates Z: 13 9.913 1.781 0.358 0.545 0.833 0.667 N 1.359 13 residues pruned to eliminate duplicates Z: 8 5.790 1.535 0.540 0.448 0.857 0.857 CB 1.139 6 1.447 1.269 1.260 0.395 0.600 0.400 CB 0.420 ? Z: 6 3.036 1.495 0.220 0.770 1.000 0.600 CB 0.586 6 residues pruned to eliminate duplicates Z: 11 6.722 1.452 0.754 0.468 0.900 0.600 CB 0.959 Z: 8 8.859 1.642 0.805 0.692 0.857 0.571 CB 1.105 Z: 11 16.227 1.965 0.512 0.850 0.900 0.700 CB 1.421 11 residues pruned to eliminate duplicates Z: 12 2.670 1.561 0.172 0.125 0.636 0.455 N 1.107 4 residues pruned to eliminate duplicates Z: 9 4.281 1.610 0.426 0.456 0.750 0.750 CB 0.919 Z: 9 12.031 2.008 0.191 0.680 1.000 0.875 CA 1.508 9 residues pruned to eliminate duplicates Z: 8 4.342 1.633 0.517 0.426 0.714 0.286 CB 1.002 Using tripeptides from previous cycle as seeds Z: 12 15.875 1.944 0.431 0.882 0.909 0.727 CA 1.370 12 residues pruned to eliminate duplicates Z: 16 10.189 1.550 0.525 0.523 0.867 0.667 CB 1.255 9 residues pruned to eliminate duplicates Z: 11 16.490 1.793 0.828 0.912 0.900 0.900 CB 1.252 11 residues pruned to eliminate duplicates Z: 12 10.734 1.881 0.272 0.696 0.909 0.545 CB 1.244 12 residues pruned to eliminate duplicates Z: 14 10.243 1.795 0.327 0.771 0.846 0.538 CB 1.109 14 residues pruned to eliminate duplicates Z: 14 12.054 1.804 0.488 0.779 0.923 0.615 CB 1.055 14 residues pruned to eliminate duplicates Z: 10 17.061 1.952 0.671 0.850 0.889 0.556 CA 1.452 10 residues pruned to eliminate duplicates Z: 12 20.139 1.992 0.690 0.828 1.000 0.455 CB 1.358 12 residues pruned to eliminate duplicates Z: 11 16.467 1.980 0.724 0.882 0.800 0.700 CB 1.380 11 residues pruned to eliminate duplicates Z: 11 17.529 1.965 0.730 0.863 0.900 0.700 CB 1.329 11 residues pruned to eliminate duplicates Z: 8 5.814 1.923 0.289 0.428 0.857 0.714 CB 1.114 8 residues pruned to eliminate duplicates Z: 7 5.934 2.062 0.304 0.327 0.667 0.500 CA 1.634 7 residues pruned to eliminate duplicates Z: 8 4.609 1.685 -0.011 0.419 0.857 0.286 C 1.328 8 residues pruned to eliminate duplicates Z: 7 10.641 2.059 0.171 0.637 1.000 0.667 CB 1.585 7 residues pruned to eliminate duplicates Z: 6 4.903 1.815 0.809 0.357 0.600 0.400 CB 1.299 6 residues pruned to eliminate duplicates Z: 8 9.655 1.964 0.622 0.441 0.857 0.429 CB 1.419 6 residues pruned to eliminate duplicates Z: 7 5.112 1.282 0.864 0.505 1.000 0.500 O 0.869 Z: 6 2.767 1.490 0.090 0.346 0.800 0.600 CB 1.126 Z: 12 16.536 1.955 0.361 0.820 0.909 0.636 CB 1.561 12 residues pruned to eliminate duplicates Z: 10 20.050 2.082 0.599 0.794 1.000 0.667 CB 1.552 10 residues pruned to eliminate duplicates Z: 11 13.052 1.980 0.533 0.746 0.800 0.500 CB 1.364 11 residues pruned to eliminate duplicates Z: 11 16.415 2.021 0.483 0.805 0.900 0.500 CB 1.474 11 residues pruned to eliminate duplicates Z: 11 16.186 2.060 0.461 0.705 0.900 0.600 CA 1.568 11 residues pruned to eliminate duplicates Z: 10 20.628 2.067 0.921 0.785 1.000 0.556 CB 1.347 10 residues pruned to eliminate duplicates Z: 14 14.550 1.865 0.840 0.617 0.846 0.538 CB 1.245 14 residues pruned to eliminate duplicates Z: 10 19.147 2.108 1.091 0.665 0.889 0.444 CB 1.398 10 residues pruned to eliminate duplicates Z: 12 18.814 1.907 0.908 0.738 0.909 0.273 CB 1.386 13 residues pruned to eliminate duplicates Z: 12 21.997 1.910 0.861 0.879 0.909 0.455 CA 1.488 10 residues pruned to eliminate duplicates Z: 7 3.799 1.606 0.388 0.381 0.833 0.667 CA 0.948 Z: 6 2.667 1.423 0.561 0.295 0.600 0.400 N 1.126 Z: 6 3.783 1.370 0.842 0.383 0.800 0.600 CA 0.949 6 residues pruned to eliminate duplicates Z: 14 13.180 1.826 0.527 0.499 1.000 0.538 CB 1.311 14 residues pruned to eliminate duplicates Z: 15 9.914 1.794 0.546 0.344 1.000 0.500 CB 1.132 15 residues pruned to eliminate duplicates Z: 9 9.256 1.930 0.366 0.558 1.000 0.750 CB 1.173 9 residues pruned to eliminate duplicates Z: 15 10.793 1.886 0.454 0.362 0.857 0.571 CB 1.423 15 residues pruned to eliminate duplicates Z: 13 11.770 1.945 0.477 0.391 0.917 0.667 CB 1.448 13 residues pruned to eliminate duplicates Z: 19 11.554 1.944 0.296 0.315 0.944 0.556 CB 1.403 19 residues pruned to eliminate duplicates Z: 19 9.490 1.932 0.288 0.301 0.889 0.556 CB 1.263 19 residues pruned to eliminate duplicates Z: 18 11.232 1.945 0.413 0.366 0.882 0.588 CB 1.297 18 residues pruned to eliminate duplicates Z: 18 13.049 1.943 0.421 0.443 0.882 0.588 CB 1.377 18 residues pruned to eliminate duplicates Z: 6 4.516 1.410 0.555 0.345 1.000 0.600 O 1.091 6 residues pruned to eliminate duplicates Z: 20 9.081 1.834 0.380 0.405 0.789 0.526 CB 1.152 20 residues pruned to eliminate duplicates Z: 27 19.352 2.046 0.409 0.632 0.962 0.731 CB 1.209 27 residues pruned to eliminate duplicates Z: 10 12.267 1.869 0.775 0.522 0.889 0.556 CB 1.357 10 residues pruned to eliminate duplicates Z: 25 20.732 2.085 0.466 0.660 0.917 0.667 CB 1.302 25 residues pruned to eliminate duplicates Z: 31 21.010 1.943 0.502 0.618 0.933 0.600 CB 1.260 31 residues pruned to eliminate duplicates Z: 28 20.011 2.012 0.618 0.674 0.963 0.556 CB 1.047 28 residues pruned to eliminate duplicates Z: 24 25.506 2.141 0.620 0.750 1.000 0.739 CB 1.227 24 residues pruned to eliminate duplicates Z: 24 23.580 2.142 0.631 0.724 0.957 0.609 CB 1.203 24 residues pruned to eliminate duplicates Z: 27 21.053 1.997 0.800 0.631 0.923 0.500 CB 1.101 27 residues pruned to eliminate duplicates Z: 25 25.030 2.111 0.752 0.694 1.000 0.667 CB 1.157 25 residues pruned to eliminate duplicates Z: 28 20.726 2.049 0.641 0.623 0.889 0.741 CB 1.188 28 residues pruned to eliminate duplicates Z: 25 22.997 2.080 0.598 0.672 1.000 0.583 CB 1.205 25 residues pruned to eliminate duplicates Z: 27 22.723 2.038 0.731 0.679 0.962 0.654 CB 1.115 27 residues pruned to eliminate duplicates Z: 25 23.179 2.024 0.687 0.696 1.000 0.667 CB 1.158 25 residues pruned to eliminate duplicates Z: 26 18.242 2.043 0.521 0.636 0.960 0.600 CB 1.076 26 residues pruned to eliminate duplicates Z: 26 20.940 2.016 0.645 0.671 0.960 0.760 CB 1.123 26 residues pruned to eliminate duplicates Z: 26 21.853 2.033 0.614 0.671 1.000 0.680 CB 1.137 26 residues pruned to eliminate duplicates Z: 25 24.032 2.087 0.720 0.701 0.958 0.667 CB 1.188 25 residues pruned to eliminate duplicates Z: 25 21.447 2.077 0.688 0.648 0.917 0.417 CB 1.187 25 residues pruned to eliminate duplicates Z: 25 22.980 2.103 0.566 0.705 1.000 0.583 CB 1.182 25 residues pruned to eliminate duplicates Z: 24 26.380 2.121 0.683 0.744 1.000 0.565 CB 1.239 24 residues pruned to eliminate duplicates Z: 26 21.221 2.012 0.659 0.629 0.960 0.360 CB 1.173 26 residues pruned to eliminate duplicates Z: 51 32.926 2.077 0.543 0.589 0.940 0.640 CB 1.419 51 residues pruned to eliminate duplicates Z: 42 32.306 2.076 0.590 0.589 0.951 0.659 CB 1.475 42 residues pruned to eliminate duplicates Z: 52 31.628 2.041 0.531 0.591 0.961 0.588 CB 1.352 64 residues pruned to eliminate duplicates Z: 6 5.047 1.669 0.534 0.332 0.800 0.600 N 1.325 Z: 6 4.882 1.604 0.412 0.409 0.800 0.800 CA 1.326 6 residues pruned to eliminate duplicates Z: 31 23.679 2.037 0.476 0.528 0.900 0.500 CB 1.554 37 residues pruned to eliminate duplicates Z: 24 22.883 1.949 0.553 0.610 0.870 0.391 CB 1.634 24 residues pruned to eliminate duplicates Z: 31 25.038 2.039 0.553 0.523 0.900 0.600 CB 1.568 31 residues pruned to eliminate duplicates Z: 29 27.137 2.106 0.580 0.553 0.929 0.536 CB 1.576 29 residues pruned to eliminate duplicates Z: 39 26.922 2.088 0.465 0.536 0.868 0.605 CB 1.587 39 residues pruned to eliminate duplicates Z: 25 31.253 2.079 0.831 0.609 0.917 0.667 CB 1.649 25 residues pruned to eliminate duplicates Z: 63 34.611 2.077 0.525 0.589 0.887 0.565 CB 1.437 60 residues pruned to eliminate duplicates Z: 12 25.319 2.101 0.747 0.863 1.000 0.636 CA 1.526 12 residues pruned to eliminate duplicates Z: 28 26.916 2.105 0.506 0.577 0.926 0.630 CA 1.639 28 residues pruned to eliminate duplicates Z: 31 30.409 2.205 0.496 0.607 0.900 0.700 CB 1.690 31 residues pruned to eliminate duplicates Z: 30 30.653 2.091 0.707 0.532 0.931 0.655 CB 1.659 30 residues pruned to eliminate duplicates Z: 29 29.274 2.093 0.630 0.588 0.893 0.607 CB 1.669 29 residues pruned to eliminate duplicates Z: 8 4.432 1.868 0.084 0.153 0.857 0.429 CA 1.478 8 residues pruned to eliminate duplicates Z: 31 23.292 2.014 0.530 0.547 0.833 0.533 CA 1.581 31 residues pruned to eliminate duplicates Z: 32 28.765 1.992 0.645 0.566 0.968 0.677 CB 1.529 32 residues pruned to eliminate duplicates Z: 29 28.413 2.105 0.572 0.575 0.893 0.679 CB 1.691 29 residues pruned to eliminate duplicates Z: 61 40.199 2.125 0.594 0.603 0.933 0.700 CB 1.488 62 residues pruned to eliminate duplicates Z: 12 18.249 2.033 0.759 0.704 0.909 0.909 CB 1.406 11 residues pruned to eliminate duplicates Z: 10 16.387 2.103 0.222 0.905 1.000 0.889 CB 1.512 10 residues pruned to eliminate duplicates Z: 9 20.451 2.283 0.638 0.807 0.875 0.875 CB 1.691 9 residues pruned to eliminate duplicates Z: 39 27.628 2.096 0.489 0.547 0.868 0.553 CB 1.580 39 residues pruned to eliminate duplicates Z: 14 10.906 1.814 0.618 0.509 0.769 0.615 CB 1.328 14 residues pruned to eliminate duplicates Z: 9 18.934 2.270 0.667 0.810 0.875 0.625 CB 1.543 9 residues pruned to eliminate duplicates Z: 57 26.829 1.989 0.569 0.493 0.821 0.625 CB 1.409 57 residues pruned to eliminate duplicates Z: 11 13.073 2.129 0.696 0.700 0.800 0.600 CB 1.193 11 residues pruned to eliminate duplicates Z: 9 10.291 1.923 0.349 0.639 0.875 0.750 N 1.408 9 residues pruned to eliminate duplicates Z: 8 8.553 2.021 0.187 0.606 0.857 0.571 N 1.422 8 residues pruned to eliminate duplicates Z: 9 9.208 1.912 0.299 0.605 0.875 0.375 CA 1.356 8 residues pruned to eliminate duplicates Z: 8 11.738 1.835 0.547 0.863 0.857 0.286 N 1.338 8 residues pruned to eliminate duplicates Z: 8 4.540 1.377 0.466 0.502 0.857 0.143 N 0.989 3 residues pruned to eliminate duplicates Z: 8 12.426 1.845 0.376 0.839 1.000 0.714 CA 1.381 8 residues pruned to eliminate duplicates Z: 49 29.546 2.052 0.401 0.518 0.938 0.604 CB 1.554 49 residues pruned to eliminate duplicates Z: 13 19.249 2.073 0.638 0.575 0.917 0.583 CA 1.661 13 residues pruned to eliminate duplicates Z: 6 4.960 1.544 1.133 0.194 0.800 0.200 N 1.212 6 residues pruned to eliminate duplicates Z: 13 14.932 2.054 0.672 0.536 0.833 0.500 CA 1.454 13 residues pruned to eliminate duplicates Z: 6 4.203 1.723 0.461 0.421 0.800 0.600 N 1.014 6 residues pruned to eliminate duplicates Z: 28 24.728 2.009 0.634 0.580 0.926 0.593 CB 1.451 28 residues pruned to eliminate duplicates Z: 14 17.725 2.112 0.531 0.509 0.923 0.769 CB 1.631 14 residues pruned to eliminate duplicates Z: 26 25.945 2.099 0.559 0.525 0.920 0.600 CA 1.682 26 residues pruned to eliminate duplicates Z: 27 24.191 2.096 0.484 0.506 0.923 0.577 CB 1.642 27 residues pruned to eliminate duplicates Z: 6 4.928 1.440 0.554 0.579 1.000 0.400 CB 0.913 6 residues pruned to eliminate duplicates Z: 50 28.081 2.047 0.366 0.503 0.898 0.571 CB 1.594 50 residues pruned to eliminate duplicates Z: 56 28.707 2.026 0.429 0.500 0.945 0.673 CB 1.414 56 residues pruned to eliminate duplicates Z: 60 36.286 2.094 0.451 0.530 0.932 0.644 CB 1.620 60 residues pruned to eliminate duplicates Z: 35 19.276 2.022 0.418 0.440 0.882 0.706 CB 1.391 35 residues pruned to eliminate duplicates Z: 18 13.595 2.015 0.448 0.391 0.824 0.471 CB 1.540 18 residues pruned to eliminate duplicates Z: 49 30.469 2.040 0.419 0.529 0.917 0.688 CA 1.611 49 residues pruned to eliminate duplicates Z: 33 23.127 2.073 0.346 0.556 0.906 0.625 CB 1.531 33 residues pruned to eliminate duplicates Z: 51 42.903 2.172 0.595 0.615 0.960 0.720 CB 1.636 51 residues pruned to eliminate duplicates Z: 22 19.487 2.065 0.402 0.567 0.905 0.571 CB 1.522 22 residues pruned to eliminate duplicates Z: 67 28.411 2.006 0.405 0.460 0.894 0.561 CB 1.445 67 residues pruned to eliminate duplicates Z: 61 37.780 2.090 0.453 0.541 0.950 0.650 CB 1.625 61 residues pruned to eliminate duplicates Z: 51 37.287 2.154 0.480 0.592 0.920 0.660 CB 1.645 51 residues pruned to eliminate duplicates Z: 53 40.044 2.107 0.597 0.624 0.923 0.615 CB 1.591 53 residues pruned to eliminate duplicates Z: 48 31.691 2.085 0.462 0.559 0.915 0.723 CB 1.566 48 residues pruned to eliminate duplicates Z: 12 22.048 2.068 0.460 0.889 1.000 0.818 CA 1.586 12 residues pruned to eliminate duplicates Z: 46 33.714 2.121 0.479 0.531 0.956 0.667 CA 1.627 46 residues pruned to eliminate duplicates Z: 51 30.227 2.096 0.392 0.520 0.940 0.520 CB 1.527 51 residues pruned to eliminate duplicates Z: 49 31.163 2.084 0.385 0.572 0.917 0.708 CA 1.586 49 residues pruned to eliminate duplicates Z: 61 33.098 2.080 0.452 0.504 0.883 0.650 CB 1.595 61 residues pruned to eliminate duplicates Z: 67 29.197 1.989 0.362 0.508 0.894 0.606 CB 1.473 67 residues pruned to eliminate duplicates Z: 80 39.461 2.094 0.390 0.538 0.911 0.646 CA 1.614 80 residues pruned to eliminate duplicates Z: 68 33.193 2.013 0.496 0.510 0.896 0.642 CB 1.488 68 residues pruned to eliminate duplicates Z: 51 41.584 2.141 0.634 0.640 0.920 0.700 CB 1.602 51 residues pruned to eliminate duplicates Z: 66 39.039 2.047 0.603 0.519 0.923 0.615 CB 1.569 66 residues pruned to eliminate duplicates Z: 14 12.689 2.060 0.614 0.454 0.846 0.231 CB 1.312 14 residues pruned to eliminate duplicates Z: 60 34.979 2.078 0.484 0.524 0.949 0.610 CB 1.520 60 residues pruned to eliminate duplicates Z: 53 38.167 2.109 0.556 0.618 0.904 0.673 CB 1.595 53 residues pruned to eliminate duplicates Z: 59 34.317 2.103 0.436 0.530 0.931 0.690 CB 1.556 59 residues pruned to eliminate duplicates Z: 9 13.337 2.019 0.407 0.869 1.000 0.625 CA 1.213 9 residues pruned to eliminate duplicates Z: 15 11.281 1.983 0.503 0.481 0.857 0.571 CB 1.203 15 residues pruned to eliminate duplicates Z: 14 15.966 2.138 0.535 0.461 0.923 0.462 CB 1.521 14 residues pruned to eliminate duplicates Z: 45 36.534 2.113 0.673 0.615 0.886 0.568 CB 1.577 45 residues pruned to eliminate duplicates Z: 33 25.176 2.032 0.584 0.572 0.875 0.531 CB 1.473 33 residues pruned to eliminate duplicates Z: 64 33.507 2.041 0.443 0.495 0.937 0.603 CB 1.538 64 residues pruned to eliminate duplicates Z: 51 37.966 2.144 0.552 0.628 0.880 0.680 CB 1.625 51 residues pruned to eliminate duplicates Z: 80 41.987 2.099 0.479 0.554 0.899 0.696 CA 1.606 80 residues pruned to eliminate duplicates Z: 45 33.886 2.093 0.527 0.619 0.909 0.636 CB 1.572 45 residues pruned to eliminate duplicates Z: 18 26.554 2.180 0.496 0.775 1.000 0.824 CA 1.549 18 residues pruned to eliminate duplicates Z: 18 25.827 2.219 0.496 0.736 0.941 0.765 CA 1.622 18 residues pruned to eliminate duplicates Z: 19 23.641 2.170 0.530 0.675 0.889 0.667 CA 1.607 19 residues pruned to eliminate duplicates Z: 18 30.091 2.217 0.775 0.724 0.941 0.824 CA 1.610 18 residues pruned to eliminate duplicates Z: 18 31.875 2.197 0.865 0.736 0.941 0.706 CA 1.621 18 residues pruned to eliminate duplicates Z: 19 21.893 2.133 0.540 0.623 0.889 0.722 CA 1.573 19 residues pruned to eliminate duplicates Z: 19 28.846 2.142 0.743 0.740 0.944 0.833 CB 1.556 19 residues pruned to eliminate duplicates Z: 20 28.816 2.095 0.762 0.727 0.947 0.632 CB 1.541 20 residues pruned to eliminate duplicates Z: 19 25.980 2.173 0.601 0.636 0.944 0.667 CA 1.640 19 residues pruned to eliminate duplicates Z: 19 33.001 2.158 0.884 0.694 1.000 0.667 CB 1.602 19 residues pruned to eliminate duplicates Z: 19 29.154 2.180 0.888 0.666 0.889 0.500 CB 1.611 19 residues pruned to eliminate duplicates Z: 19 30.324 2.116 0.938 0.750 0.944 0.500 CB 1.476 19 residues pruned to eliminate duplicates Z: 20 22.246 2.001 0.863 0.766 0.789 0.263 CB 1.369 20 residues pruned to eliminate duplicates Z: 20 30.144 2.099 0.877 0.638 0.947 0.263 CA 1.628 20 residues pruned to eliminate duplicates Z: 19 27.752 2.167 0.981 0.654 0.889 0.278 CB 1.486 19 residues pruned to eliminate duplicates Z: 19 32.306 2.160 0.887 0.717 0.944 0.333 CB 1.626 19 residues pruned to eliminate duplicates Z: 18 37.118 2.205 0.974 0.748 1.000 0.412 CA 1.657 18 residues pruned to eliminate duplicates Z: 21 24.677 2.161 0.351 0.661 1.000 0.500 CA 1.627 22 residues pruned to eliminate duplicates Z: 6 4.271 1.369 0.821 0.368 0.800 0.600 CB 1.103 6 residues pruned to eliminate duplicates Z: 24 29.144 2.108 0.715 0.581 1.000 0.565 CA 1.554 22 residues pruned to eliminate duplicates Z: 14 33.297 2.199 1.023 0.841 1.000 0.692 CA 1.548 17 residues pruned to eliminate duplicates Z: 12 18.655 2.278 0.788 0.889 0.818 0.727 CA 1.215 12 residues pruned to eliminate duplicates Z: 23 28.118 2.135 0.654 0.629 1.000 0.591 CB 1.504 23 residues pruned to eliminate duplicates Z: 12 22.201 2.304 0.744 0.837 0.909 0.455 CA 1.371 12 residues pruned to eliminate duplicates Z: 27 28.416 2.041 0.698 0.581 0.923 0.615 CB 1.612 23 residues pruned to eliminate duplicates Z: 11 19.606 2.173 0.998 0.809 0.800 0.500 CA 1.363 11 residues pruned to eliminate duplicates Z: 25 25.179 2.030 0.646 0.607 0.958 0.458 CB 1.451 25 residues pruned to eliminate duplicates Z: 19 19.491 2.100 0.736 0.650 0.778 0.333 CB 1.408 19 residues pruned to eliminate duplicates Z: 14 23.996 2.228 0.832 0.756 0.923 0.462 CA 1.406 14 residues pruned to eliminate duplicates Z: 23 27.190 2.108 0.733 0.594 0.955 0.545 CA 1.519 23 residues pruned to eliminate duplicates Z: 23 27.025 2.118 0.808 0.569 0.955 0.409 CB 1.474 23 residues pruned to eliminate duplicates Z: 22 29.295 2.154 0.861 0.620 0.905 0.429 CA 1.574 22 residues pruned to eliminate duplicates Z: 23 22.317 2.062 0.748 0.604 0.864 0.409 CB 1.384 23 residues pruned to eliminate duplicates Z: 21 30.604 2.158 0.806 0.663 0.950 0.500 CA 1.590 21 residues pruned to eliminate duplicates Z: 12 8.680 1.906 0.445 0.619 1.000 0.909 CB 0.849 13 residues pruned to eliminate duplicates Z: 6 5.477 1.736 0.515 0.427 1.000 1.000 CA 1.004 6 residues pruned to eliminate duplicates Z: 9 11.499 2.143 0.500 0.725 1.000 0.875 CB 1.033 10 residues pruned to eliminate duplicates Z: 8 10.838 2.015 0.414 0.540 0.857 0.571 CA 1.612 8 residues pruned to eliminate duplicates Z: 8 3.774 1.866 0.465 0.071 0.714 0.286 CA 1.278 8 residues pruned to eliminate duplicates Z: 17 13.578 1.959 0.596 0.442 0.812 0.500 CB 1.419 15 residues pruned to eliminate duplicates Z: 8 13.048 1.842 0.607 0.829 1.000 0.571 N 1.254 8 residues pruned to eliminate duplicates Z: 16 13.841 2.053 0.399 0.435 0.933 0.400 CB 1.426 16 residues pruned to eliminate duplicates Z: 16 11.912 1.983 0.432 0.434 0.800 0.600 CB 1.449 16 residues pruned to eliminate duplicates Z: 15 13.414 2.044 0.514 0.499 0.786 0.643 CB 1.475 15 residues pruned to eliminate duplicates Z: 7 4.465 1.467 0.589 0.359 0.833 0.000 CB 1.093 7 residues pruned to eliminate duplicates Z: 17 10.752 1.948 0.280 0.431 0.812 0.438 CB 1.425 17 residues pruned to eliminate duplicates Z: 16 12.906 2.038 0.347 0.461 0.867 0.467 CB 1.457 15 residues pruned to eliminate duplicates Z: 6 4.051 1.536 0.200 0.415 1.000 0.400 CA 1.075 6 residues pruned to eliminate duplicates Z: 16 12.809 2.031 0.470 0.446 0.800 0.600 CB 1.463 16 residues pruned to eliminate duplicates Z: 16 12.716 1.969 0.374 0.460 0.933 0.400 CB 1.355 17 residues pruned to eliminate duplicates Z: 16 27.221 2.128 0.604 0.785 1.000 0.733 CA 1.602 16 residues pruned to eliminate duplicates Z: 27 24.150 1.972 0.574 0.668 0.923 0.654 CB 1.416 28 residues pruned to eliminate duplicates Z: 16 25.898 2.126 0.614 0.821 0.933 0.667 CA 1.581 16 residues pruned to eliminate duplicates Z: 20 28.594 2.134 0.596 0.734 1.000 0.632 CB 1.561 20 residues pruned to eliminate duplicates Z: 19 29.555 2.184 0.614 0.765 0.944 0.667 CA 1.654 19 residues pruned to eliminate duplicates Z: 20 26.925 2.149 0.645 0.798 0.947 0.632 CB 1.421 20 residues pruned to eliminate duplicates Z: 20 26.574 2.166 0.716 0.757 0.895 0.632 CB 1.459 19 residues pruned to eliminate duplicates Z: 16 27.762 2.093 0.676 0.837 1.000 0.733 CB 1.528 17 residues pruned to eliminate duplicates Z: 16 32.533 2.148 0.886 0.814 1.000 0.600 CB 1.578 16 residues pruned to eliminate duplicates Z: 16 24.211 2.122 0.676 0.782 0.867 0.600 CB 1.582 16 residues pruned to eliminate duplicates Z: 21 24.140 2.115 0.551 0.764 0.850 0.600 CB 1.531 21 residues pruned to eliminate duplicates Z: 20 26.009 2.136 0.595 0.776 0.947 0.579 CB 1.449 19 residues pruned to eliminate duplicates Z: 16 26.268 2.127 0.577 0.834 0.933 0.533 N 1.625 16 residues pruned to eliminate duplicates Z: 20 26.109 2.155 0.555 0.794 0.947 0.737 CB 1.458 20 residues pruned to eliminate duplicates Z: 20 28.362 2.155 0.653 0.738 0.895 0.526 CB 1.650 27 residues pruned to eliminate duplicates Z: 18 25.295 2.158 0.699 0.703 0.882 0.529 CA 1.577 18 residues pruned to eliminate duplicates Z: 22 29.496 2.055 0.681 0.722 1.000 0.810 CB 1.525 22 residues pruned to eliminate duplicates Z: 22 26.334 2.107 0.468 0.752 0.952 0.762 CB 1.558 22 residues pruned to eliminate duplicates Z: 29 22.670 1.957 0.501 0.609 0.929 0.714 CB 1.416 21 residues pruned to eliminate duplicates Z: 6 2.475 1.651 0.357 0.387 0.600 0.200 CA 0.929 6 residues pruned to eliminate duplicates Z: 29 18.949 1.953 0.360 0.588 0.893 0.607 CB 1.387 29 residues pruned to eliminate duplicates Z: 8 9.568 1.752 0.584 0.605 1.000 0.714 CB 1.179 6 residues pruned to eliminate duplicates Z: 7 11.807 1.607 0.756 0.894 1.000 0.833 N 1.225 6 residues pruned to eliminate duplicates Z: 7 16.115 1.828 0.865 0.906 1.000 0.833 CB 1.372 8 residues pruned to eliminate duplicates Z: 8 10.617 1.615 1.116 0.701 0.857 0.571 CB 1.141 8 residues pruned to eliminate duplicates Z: 32 26.705 1.920 0.639 0.671 0.968 0.613 CB 1.345 32 residues pruned to eliminate duplicates 309 residues left after pruning, divided into chains as follows: A: 12 B: 16 C: 6 D: 8 E: 19 F: 10 G: 12 H: 64 I: 10 J: 77 K: 19 L: 10 M: 15 N: 31 CC for partial structure against native data = 28.03 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.466, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.532, Connect. = 0.707 for dens.mod. cycle 2 = 0.300, Contrast = 0.602, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.597, Connect. = 0.740 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.743 for dens.mod. cycle 5 = 0.300, Contrast = 0.596, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.596, Connect. = 0.746 for dens.mod. cycle 7 = 0.300, Contrast = 0.595, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.593, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2437 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 471 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 22.762 2.131 0.695 0.918 1.000 0.667 CB 1.148 B: 13 18.741 2.182 0.496 0.844 1.000 0.917 CA 1.233 C: 15 21.541 2.067 0.387 0.858 1.000 0.929 CA 1.479 D: 12 15.637 2.156 0.379 0.800 1.000 0.909 CA 1.220 12 residues pruned to eliminate duplicates E: 6 9.321 2.030 0.668 0.411 0.800 0.400 N 1.689 F: 12 20.633 2.250 0.560 0.836 0.909 0.727 CA 1.459 12 residues pruned to eliminate duplicates G: 11 27.074 2.154 0.879 0.823 0.900 0.800 CA 1.776 H: 19 24.142 1.965 0.658 0.629 1.000 0.611 CA 1.547 11 residues pruned to eliminate duplicates I: 16 26.245 2.125 0.773 0.773 0.933 0.600 CB 1.514 J: 9 17.558 2.239 0.234 0.891 1.000 1.000 CB 1.615 K: 16 20.268 2.119 0.580 0.902 1.000 0.933 CB 1.115 17 residues pruned to eliminate duplicates L: 14 23.907 2.193 0.363 0.879 1.000 0.846 CB 1.608 14 residues pruned to eliminate duplicates M: 10 15.330 2.153 0.048 0.885 1.000 0.889 CB 1.635 10 residues pruned to eliminate duplicates N: 14 24.598 2.241 0.718 0.915 1.000 0.846 CB 1.253 14 residues pruned to eliminate duplicates O: 13 31.435 2.252 0.871 0.892 1.000 0.667 CA 1.547 13 residues pruned to eliminate duplicates P: 14 23.554 2.190 0.606 0.847 0.923 0.385 CB 1.494 15 residues pruned to eliminate duplicates Q: 14 20.966 2.152 0.588 0.910 0.846 0.846 CB 1.425 14 residues pruned to eliminate duplicates R: 11 14.071 1.955 0.680 0.565 0.900 0.500 CB 1.413 S: 9 9.886 1.814 0.625 0.693 0.875 0.625 N 1.136 T: 10 12.780 2.192 -0.045 0.832 1.000 0.778 CB 1.528 10 residues pruned to eliminate duplicates U: 10 16.402 2.042 0.573 0.832 0.889 0.667 CA 1.436 V: 7 9.157 2.194 0.318 0.759 0.667 0.500 N 1.541 W: 12 23.352 2.048 0.831 0.855 0.909 0.818 CA 1.524 12 residues pruned to eliminate duplicates X: 10 15.929 2.129 0.319 0.856 0.889 0.667 CA 1.569 10 residues pruned to eliminate duplicates Y: 12 21.965 2.251 0.560 0.862 0.909 0.636 CA 1.523 12 residues pruned to eliminate duplicates Z: 11 23.374 2.078 0.609 0.844 1.000 0.800 N 1.644 Z: 9 18.653 2.288 0.218 0.913 1.000 0.875 CB 1.674 9 residues pruned to eliminate duplicates Z: 6 8.397 1.937 0.862 0.490 0.800 0.800 CB 1.314 Z: 15 19.543 2.118 0.551 0.917 1.000 0.714 CB 1.121 15 residues pruned to eliminate duplicates Z: 16 23.782 2.132 0.599 0.810 0.933 0.667 CA 1.473 16 residues pruned to eliminate duplicates Z: 7 11.938 2.159 0.321 0.835 0.833 0.500 N 1.537 7 residues pruned to eliminate duplicates Z: 12 21.024 2.077 0.655 0.783 0.909 0.455 CA 1.581 12 residues pruned to eliminate duplicates Z: 6 8.662 1.909 0.796 0.551 0.800 0.600 N 1.344 6 residues pruned to eliminate duplicates Z: 16 16.540 2.092 0.458 0.882 1.000 0.800 CB 1.013 16 residues pruned to eliminate duplicates Z: 15 19.303 2.047 0.331 0.841 1.000 0.714 CB 1.411 15 residues pruned to eliminate duplicates Z: 17 22.532 2.137 0.473 0.835 0.938 0.750 CA 1.429 16 residues pruned to eliminate duplicates Z: 10 16.154 2.094 0.519 0.816 0.889 0.778 CB 1.448 10 residues pruned to eliminate duplicates Z: 12 23.033 2.284 0.542 0.881 1.000 0.636 CA 1.428 12 residues pruned to eliminate duplicates Z: 13 17.892 1.963 0.504 0.845 0.917 0.750 N 1.419 11 residues pruned to eliminate duplicates Z: 7 7.009 1.915 0.107 0.621 1.000 0.667 CB 1.205 Z: 11 14.517 2.054 0.113 0.846 1.000 0.800 CB 1.491 11 residues pruned to eliminate duplicates Z: 14 26.120 2.185 0.739 0.841 0.923 0.692 CB 1.541 14 residues pruned to eliminate duplicates Z: 10 3.807 1.779 -0.129 0.584 0.889 0.667 CB 0.849 Z: 15 29.573 2.107 0.753 0.869 1.000 0.500 CA 1.563 17 residues pruned to eliminate duplicates Z: 10 21.038 2.173 0.376 0.881 1.000 0.778 CA 1.698 9 residues pruned to eliminate duplicates Z: 14 26.858 2.184 0.906 0.876 0.923 0.615 CB 1.409 14 residues pruned to eliminate duplicates Z: 14 18.252 2.118 0.339 0.892 0.923 0.923 CA 1.389 14 residues pruned to eliminate duplicates Z: 10 12.412 2.114 0.220 0.844 0.889 0.778 CB 1.343 10 residues pruned to eliminate duplicates Z: 10 11.473 1.798 0.528 0.817 1.000 0.778 CA 1.057 Z: 11 21.003 2.001 0.523 0.873 1.000 0.900 CA 1.586 13 residues pruned to eliminate duplicates Z: 26 20.348 2.083 0.553 0.676 1.000 0.680 CB 1.070 17 residues pruned to eliminate duplicates Z: 13 22.597 2.106 0.663 0.915 1.000 0.833 CA 1.317 13 residues pruned to eliminate duplicates Z: 6 5.160 2.039 0.536 0.473 0.600 0.600 CB 1.262 Z: 14 24.720 2.225 0.574 0.867 0.923 0.769 CB 1.551 14 residues pruned to eliminate duplicates Z: 14 17.867 2.062 0.603 0.598 0.923 0.692 CB 1.479 Z: 12 20.314 1.990 0.567 0.899 1.000 0.727 CA 1.404 Z: 22 28.498 2.125 0.620 0.692 0.905 0.667 CA 1.675 18 residues pruned to eliminate duplicates Z: 10 25.791 2.307 0.944 0.868 0.889 0.667 CA 1.577 10 residues pruned to eliminate duplicates Z: 11 12.106 1.855 0.255 0.773 0.900 0.800 CB 1.435 11 residues pruned to eliminate duplicates Z: 7 5.101 1.878 0.417 0.527 0.667 0.667 CA 1.143 Z: 7 11.652 1.986 0.301 0.876 1.000 0.833 CA 1.338 6 residues pruned to eliminate duplicates Z: 6 3.165 2.127 -0.463 0.742 1.000 1.000 CB 0.997 Z: 6 4.742 1.732 0.373 0.414 0.800 0.600 N 1.219 7 residues pruned to eliminate duplicates Z: 14 9.142 1.648 0.902 0.425 0.769 0.385 CB 1.137 Z: 35 22.897 1.891 0.515 0.536 0.941 0.618 CB 1.406 26 residues pruned to eliminate duplicates Z: 12 16.290 1.913 0.365 0.825 0.909 0.636 CA 1.562 12 residues pruned to eliminate duplicates Z: 11 19.949 1.908 0.964 0.879 1.000 0.700 CB 1.221 11 residues pruned to eliminate duplicates Z: 10 30.712 2.186 0.943 0.896 1.000 0.778 CA 1.727 11 residues pruned to eliminate duplicates Z: 9 4.315 1.680 -0.019 0.327 0.750 0.375 N 1.493 Z: 12 20.041 2.055 0.735 0.853 0.818 0.636 CA 1.531 12 residues pruned to eliminate duplicates Z: 9 5.818 1.836 0.354 0.556 0.750 0.750 CB 1.044 Z: 8 10.227 2.010 0.543 0.734 0.714 0.714 CA 1.414 8 residues pruned to eliminate duplicates Z: 17 24.520 2.055 0.475 0.867 1.000 0.812 CB 1.479 16 residues pruned to eliminate duplicates Z: 14 18.317 2.057 0.355 0.885 1.000 0.923 CA 1.316 14 residues pruned to eliminate duplicates Z: 14 25.678 2.170 0.838 0.875 0.923 0.692 CA 1.407 14 residues pruned to eliminate duplicates Z: 9 8.090 1.806 0.486 0.459 0.875 0.500 CB 1.271 9 residues pruned to eliminate duplicates Z: 6 2.929 1.336 0.071 0.818 1.000 0.800 N 0.695 Z: 15 20.496 2.126 0.468 0.909 1.000 0.857 CB 1.245 15 residues pruned to eliminate duplicates Z: 16 33.066 2.084 0.838 0.927 1.000 0.867 CA 1.562 15 residues pruned to eliminate duplicates Z: 12 19.649 1.959 0.554 0.881 0.909 0.909 CA 1.551 11 residues pruned to eliminate duplicates Z: 10 3.864 1.503 0.547 0.210 0.667 0.222 N 1.171 Z: 38 23.056 1.902 0.616 0.513 0.946 0.568 CB 1.287 28 residues pruned to eliminate duplicates Z: 16 22.025 2.146 0.572 0.800 0.867 0.800 CA 1.496 16 residues pruned to eliminate duplicates Z: 14 26.860 2.211 0.712 0.857 0.923 0.692 CB 1.571 14 residues pruned to eliminate duplicates Z: 6 11.581 1.850 0.494 0.851 1.000 1.000 CA 1.387 Z: 12 23.457 2.341 0.715 0.852 0.818 0.455 CA 1.593 12 residues pruned to eliminate duplicates Z: 14 9.774 1.834 0.275 0.520 1.000 0.692 CB 1.136 Z: 13 27.147 2.248 0.622 0.881 1.000 0.750 CA 1.556 13 residues pruned to eliminate duplicates Z: 21 20.450 2.021 0.359 0.640 0.950 0.700 CB 1.538 19 residues pruned to eliminate duplicates Z: 14 24.585 2.156 0.753 0.865 0.923 0.538 CB 1.432 14 residues pruned to eliminate duplicates Z: 13 16.365 1.834 0.492 0.866 1.000 0.917 CA 1.264 13 residues pruned to eliminate duplicates Z: 11 23.687 2.059 0.618 0.860 1.000 0.800 CA 1.652 11 residues pruned to eliminate duplicates Z: 12 13.815 2.125 0.260 0.770 0.909 0.818 CA 1.347 12 residues pruned to eliminate duplicates Z: 8 9.414 1.881 0.434 0.771 0.857 0.571 CB 1.210 8 residues pruned to eliminate duplicates Z: 6 8.788 2.257 -0.036 0.883 1.000 1.000 CA 1.306 6 residues pruned to eliminate duplicates Z: 17 18.197 2.020 0.813 0.828 0.875 0.688 CB 1.069 17 residues pruned to eliminate duplicates Z: 11 16.952 2.118 0.234 0.846 1.000 0.900 CA 1.523 11 residues pruned to eliminate duplicates Z: 12 8.592 1.809 0.514 0.386 0.909 0.545 CB 1.175 Z: 26 20.094 1.945 0.458 0.592 0.920 0.520 CA 1.411 25 residues pruned to eliminate duplicates Z: 9 17.423 1.962 1.016 0.785 1.000 0.375 CB 1.212 9 residues pruned to eliminate duplicates Z: 10 9.435 1.833 0.575 0.628 1.000 0.667 CB 0.966 Z: 8 14.427 1.869 0.626 0.768 1.000 0.857 N 1.414 9 residues pruned to eliminate duplicates Z: 17 19.598 2.044 0.401 0.825 0.938 0.812 CA 1.378 17 residues pruned to eliminate duplicates Z: 14 9.865 1.844 0.419 0.519 0.846 0.615 CA 1.212 14 residues pruned to eliminate duplicates Z: 13 21.726 2.164 0.349 0.851 1.000 0.833 CA 1.590 13 residues pruned to eliminate duplicates Z: 12 18.349 1.865 0.614 0.893 1.000 0.636 CB 1.319 10 residues pruned to eliminate duplicates Z: 8 11.682 1.946 0.657 0.669 0.857 0.714 CB 1.367 10 residues pruned to eliminate duplicates Z: 13 27.570 2.264 0.651 0.881 1.000 0.500 CA 1.542 13 residues pruned to eliminate duplicates Z: 11 17.907 2.053 0.590 0.918 0.900 0.700 CB 1.359 10 residues pruned to eliminate duplicates Z: 30 28.708 2.084 0.707 0.566 0.897 0.517 CB 1.568 30 residues pruned to eliminate duplicates Z: 13 19.259 2.211 0.342 0.905 1.000 0.667 CA 1.334 13 residues pruned to eliminate duplicates Z: 12 6.512 1.702 0.395 0.391 1.000 0.455 CB 0.929 11 residues pruned to eliminate duplicates Z: 14 23.917 2.177 0.470 0.842 1.000 0.692 CA 1.545 14 residues pruned to eliminate duplicates Z: 10 14.645 1.648 0.908 0.812 1.000 0.667 N 1.184 8 residues pruned to eliminate duplicates Z: 11 5.573 1.579 0.405 0.391 1.000 0.500 N 0.892 Z: 12 20.021 2.004 0.643 0.864 1.000 0.727 CA 1.344 12 residues pruned to eliminate duplicates Z: 6 4.359 1.952 -0.075 0.452 0.800 0.400 CB 1.418 4 residues pruned to eliminate duplicates Z: 8 11.650 1.934 0.408 0.658 0.857 0.857 CB 1.630 6 residues pruned to eliminate duplicates Z: 11 19.737 2.036 0.491 0.857 1.000 0.900 CA 1.515 11 residues pruned to eliminate duplicates Z: 15 28.425 2.183 0.645 0.895 1.000 0.857 CA 1.517 17 residues pruned to eliminate duplicates Z: 7 7.314 1.966 0.607 0.725 0.667 0.667 N 1.157 7 residues pruned to eliminate duplicates Z: 8 2.947 1.593 -0.165 0.375 0.857 0.429 CB 1.116 Z: 32 27.575 2.090 0.503 0.625 0.968 0.742 CB 1.448 32 residues pruned to eliminate duplicates Z: 11 21.055 1.978 0.519 0.878 1.000 0.800 N 1.608 11 residues pruned to eliminate duplicates Z: 8 3.623 1.644 0.044 0.613 0.714 0.714 CB 1.004 Z: 27 16.078 1.893 0.520 0.527 0.846 0.692 CB 1.261 24 residues pruned to eliminate duplicates Z: 6 3.786 1.998 0.521 0.533 0.600 0.600 CB 0.899 6 residues pruned to eliminate duplicates Z: 40 28.937 2.045 0.537 0.527 0.872 0.564 CB 1.648 35 residues pruned to eliminate duplicates Z: 8 3.544 1.805 -0.116 0.592 0.857 0.714 CB 0.897 8 residues pruned to eliminate duplicates Z: 11 3.823 1.688 0.009 0.398 0.800 0.500 CB 0.988 10 residues pruned to eliminate duplicates Z: 7 16.299 2.124 0.751 0.867 0.833 0.833 CA 1.571 7 residues pruned to eliminate duplicates Z: 12 17.900 2.039 0.421 0.858 1.000 0.909 CA 1.371 12 residues pruned to eliminate duplicates Z: 7 8.973 1.679 0.589 0.812 1.000 0.833 N 1.047 Z: 16 22.158 2.081 0.387 0.929 1.000 1.000 CB 1.388 16 residues pruned to eliminate duplicates Z: 10 20.855 2.053 0.809 0.874 1.000 0.778 CB 1.363 10 residues pruned to eliminate duplicates Z: 15 22.129 2.150 0.615 0.923 1.000 0.786 CB 1.197 15 residues pruned to eliminate duplicates Z: 12 14.533 2.090 0.502 0.515 0.818 0.636 CA 1.681 12 residues pruned to eliminate duplicates Z: 12 19.790 2.212 0.716 0.805 0.909 0.364 CA 1.326 12 residues pruned to eliminate duplicates Z: 10 13.693 1.763 0.919 0.786 1.000 0.667 CA 1.049 10 residues pruned to eliminate duplicates Z: 6 2.954 1.899 -0.049 0.553 0.800 0.800 CB 0.868 Z: 7 5.674 1.695 0.151 0.527 0.833 0.667 O 1.386 Z: 8 9.299 1.830 0.874 0.574 0.714 0.571 N 1.336 8 residues pruned to eliminate duplicates Z: 6 4.925 1.576 0.705 0.364 0.800 0.600 CA 1.185 Z: 20 16.608 2.052 0.439 0.570 0.842 0.684 CB 1.433 22 residues pruned to eliminate duplicates Z: 19 29.726 2.154 0.712 0.742 0.889 0.778 CA 1.721 14 residues pruned to eliminate duplicates Z: 11 17.811 1.942 0.568 0.850 1.000 0.700 CB 1.370 11 residues pruned to eliminate duplicates Z: 7 11.718 1.613 0.854 0.852 1.000 0.833 CA 1.184 6 residues pruned to eliminate duplicates Z: 18 20.922 2.002 0.441 0.590 1.000 0.647 CA 1.614 18 residues pruned to eliminate duplicates Z: 13 8.804 1.809 0.664 0.809 0.750 0.417 CB 0.860 13 residues pruned to eliminate duplicates Z: 16 19.376 2.066 0.365 0.767 1.000 0.600 CA 1.400 16 residues pruned to eliminate duplicates Z: 31 28.292 2.024 0.560 0.697 0.967 0.667 CB 1.413 24 residues pruned to eliminate duplicates Z: 8 17.044 2.094 0.715 0.865 1.000 0.429 CA 1.314 8 residues pruned to eliminate duplicates Z: 10 8.958 1.749 0.769 0.696 1.000 0.667 CB 0.807 10 residues pruned to eliminate duplicates Z: 8 6.145 1.827 0.222 0.625 0.857 0.571 CB 1.079 8 residues pruned to eliminate duplicates Z: 11 20.234 2.050 0.833 0.838 0.800 0.800 CA 1.590 11 residues pruned to eliminate duplicates Z: 18 9.812 1.832 0.279 0.400 0.824 0.471 CA 1.370 18 residues pruned to eliminate duplicates Z: 8 4.071 1.660 0.290 0.308 0.857 0.429 CA 1.037 8 residues pruned to eliminate duplicates Z: 10 10.198 1.817 0.833 0.592 0.778 0.667 CB 1.202 Z: 8 6.327 1.976 0.095 0.588 0.857 0.571 CB 1.185 16 residues pruned to eliminate duplicates Z: 14 4.699 1.813 -0.073 0.461 0.769 0.538 CB 1.048 14 residues pruned to eliminate duplicates Z: 17 13.111 1.861 0.370 0.702 0.875 0.812 CB 1.222 17 residues pruned to eliminate duplicates Z: 7 2.022 1.537 -0.219 0.535 1.000 0.667 CB 0.665 9 1.456 1.501 -0.027 0.302 0.625 0.500 CB 0.703 ? Z: 22 28.598 2.123 0.675 0.644 1.000 0.571 CA 1.534 27 residues pruned to eliminate duplicates Z: 8 5.868 1.465 0.473 0.369 1.000 0.714 N 1.183 Z: 31 26.521 1.992 0.599 0.704 0.933 0.700 CB 1.352 31 residues pruned to eliminate duplicates Z: 10 10.982 2.063 0.360 0.823 0.889 0.556 CB 1.110 10 residues pruned to eliminate duplicates Z: 8 12.712 1.942 0.804 0.779 1.000 0.429 CA 1.073 8 residues pruned to eliminate duplicates 6 1.804 1.707 -0.136 0.574 0.800 0.800 CB 0.637 ? Z: 19 22.527 2.096 0.403 0.774 0.889 0.667 CA 1.594 19 residues pruned to eliminate duplicates Z: 21 22.153 2.076 0.396 0.726 0.950 0.750 CB 1.468 21 residues pruned to eliminate duplicates Z: 6 4.096 1.369 0.533 0.468 0.800 0.600 O 1.128 Z: 11 18.861 1.971 0.707 0.885 0.900 0.600 CB 1.422 11 residues pruned to eliminate duplicates Z: 18 22.859 2.006 0.559 0.800 1.000 0.706 CB 1.364 18 residues pruned to eliminate duplicates Z: 8 10.119 1.778 0.377 0.787 0.857 0.714 N 1.417 8 residues pruned to eliminate duplicates Z: 7 6.239 1.628 0.838 0.394 0.833 0.833 CB 1.143 7 residues pruned to eliminate duplicates Z: 11 8.215 1.690 0.699 0.471 0.800 0.500 CA 1.165 Z: 11 9.708 1.917 0.715 0.416 0.700 0.600 CB 1.456 12 residues pruned to eliminate duplicates Z: 10 19.761 2.111 0.571 0.908 0.889 0.778 CA 1.588 10 residues pruned to eliminate duplicates Z: 17 12.425 1.750 0.651 0.596 0.875 0.625 CB 1.121 10 residues pruned to eliminate duplicates Z: 11 10.686 1.996 0.442 0.609 0.800 0.700 CB 1.323 11 residues pruned to eliminate duplicates Z: 12 8.148 1.699 0.295 0.486 1.000 0.727 CB 1.132 11 residues pruned to eliminate duplicates Z: 6 3.086 1.420 0.447 0.523 0.600 0.600 CB 1.095 Z: 14 8.487 1.888 0.219 0.472 0.769 0.615 CB 1.367 14 residues pruned to eliminate duplicates Z: 16 24.585 2.110 0.585 0.794 0.933 0.667 CA 1.572 16 residues pruned to eliminate duplicates Z: 10 14.874 2.021 0.447 0.859 1.000 0.667 CB 1.248 10 residues pruned to eliminate duplicates Z: 32 25.197 2.091 0.494 0.624 0.903 0.742 CB 1.427 32 residues pruned to eliminate duplicates Z: 9 9.759 2.138 0.206 0.653 0.875 0.750 CB 1.327 9 residues pruned to eliminate duplicates Z: 6 2.522 1.462 0.594 0.297 0.600 0.400 CB 1.012 Z: 24 20.413 2.069 0.307 0.642 0.957 0.696 CB 1.441 24 residues pruned to eliminate duplicates Z: 8 5.430 1.637 0.172 0.754 1.000 0.714 CB 0.853 8 residues pruned to eliminate duplicates Z: 13 7.171 1.895 -0.106 0.616 0.917 0.750 CB 1.194 13 residues pruned to eliminate duplicates Z: 11 16.988 2.021 0.395 0.900 1.000 0.800 CA 1.361 11 residues pruned to eliminate duplicates Z: 15 19.644 2.132 0.717 0.819 0.786 0.786 CB 1.383 15 residues pruned to eliminate duplicates Z: 7 3.139 1.686 0.072 0.480 0.500 0.500 CB 1.447 Z: 7 2.743 1.745 -0.334 0.627 0.833 0.500 CB 1.026 Z: 11 14.062 1.985 0.269 0.816 1.000 0.700 CB 1.342 11 residues pruned to eliminate duplicates Z: 10 18.585 2.081 0.756 0.873 0.889 0.889 CA 1.390 10 residues pruned to eliminate duplicates Z: 14 13.553 1.780 0.849 0.491 0.846 0.538 CB 1.362 8 residues pruned to eliminate duplicates Z: 9 18.102 1.810 0.936 0.861 1.000 0.625 CB 1.342 9 residues pruned to eliminate duplicates Z: 17 11.149 1.791 0.357 0.601 0.875 0.750 CB 1.191 17 residues pruned to eliminate duplicates Z: 6 7.545 1.413 0.632 0.832 1.000 0.800 CB 1.098 Z: 7 7.489 1.585 0.483 0.647 1.000 0.833 O 1.135 5 residues pruned to eliminate duplicates Z: 14 8.949 2.030 0.271 0.562 0.769 0.615 CB 1.178 14 residues pruned to eliminate duplicates Z: 9 8.612 1.787 0.418 0.614 1.000 0.750 CB 1.079 9 residues pruned to eliminate duplicates Z: 6 7.866 1.918 -0.067 0.726 1.000 0.800 N 1.603 Z: 11 15.291 1.979 0.341 0.874 1.000 0.900 CB 1.326 11 residues pruned to eliminate duplicates Z: 6 3.025 1.673 0.260 0.572 0.600 0.600 CA 0.997 6 residues pruned to eliminate duplicates Z: 7 11.136 1.803 0.630 0.879 1.000 0.333 CB 1.123 7 residues pruned to eliminate duplicates Z: 8 10.925 1.788 0.397 0.862 1.000 1.000 N 1.213 8 residues pruned to eliminate duplicates Z: 6 2.497 1.387 0.713 0.297 0.600 0.400 CB 0.983 Z: 16 17.796 2.017 0.453 0.867 1.000 0.867 CB 1.147 15 residues pruned to eliminate duplicates Z: 9 18.208 1.897 1.390 0.872 1.000 0.625 CB 1.035 9 residues pruned to eliminate duplicates Z: 6 2.484 1.383 0.690 0.546 0.800 0.800 CB 0.568 Z: 9 18.923 2.084 0.537 0.867 1.000 0.625 CB 1.528 9 residues pruned to eliminate duplicates Z: 7 4.889 1.490 0.476 0.573 0.833 0.833 CA 1.015 8 residues pruned to eliminate duplicates Z: 13 23.356 2.103 0.446 0.910 1.000 0.833 CB 1.572 13 residues pruned to eliminate duplicates Z: 7 3.030 1.399 -0.161 0.511 1.000 0.333 CB 1.042 7 residues pruned to eliminate duplicates Z: 6 2.471 1.257 -0.102 0.551 1.000 0.600 O 0.932 Z: 15 24.812 2.075 0.955 0.884 0.857 0.500 CB 1.378 15 residues pruned to eliminate duplicates Z: 13 7.873 1.705 0.310 0.445 1.000 0.583 CB 1.077 13 residues pruned to eliminate duplicates Z: 6 9.836 1.651 0.751 0.708 1.000 0.600 N 1.259 6 residues pruned to eliminate duplicates Z: 10 6.035 1.440 0.270 0.490 1.000 0.667 CB 1.111 Z: 7 7.011 1.675 0.544 0.686 1.000 0.667 CB 0.933 Z: 37 27.164 1.982 0.456 0.589 0.972 0.639 CB 1.482 37 residues pruned to eliminate duplicates Z: 6 3.217 1.511 0.577 0.693 1.000 0.600 CB 0.506 Z: 7 2.137 1.451 0.579 0.322 0.667 0.500 CB 0.695 Z: 6 3.982 1.367 0.394 0.580 1.000 0.600 CB 0.866 Z: 17 23.158 2.122 0.547 0.799 0.938 0.812 CA 1.448 17 residues pruned to eliminate duplicates Z: 27 21.400 2.074 0.383 0.690 0.923 0.769 CB 1.333 25 residues pruned to eliminate duplicates Z: 7 13.139 2.059 0.406 0.829 1.000 1.000 CB 1.394 9 residues pruned to eliminate duplicates Z: 26 18.951 2.011 0.311 0.560 0.880 0.600 CA 1.542 26 residues pruned to eliminate duplicates Z: 15 24.754 2.073 0.935 0.822 0.857 0.643 CB 1.455 15 residues pruned to eliminate duplicates Z: 6 7.119 1.801 0.318 0.490 1.000 0.800 N 1.355 6 residues pruned to eliminate duplicates Z: 26 21.896 2.083 0.430 0.728 1.000 0.680 CB 1.197 26 residues pruned to eliminate duplicates Z: 11 6.886 1.504 0.527 0.479 0.900 0.500 N 1.076 8 residues pruned to eliminate duplicates Z: 34 23.219 1.989 0.535 0.548 0.909 0.667 CB 1.389 34 residues pruned to eliminate duplicates Z: 11 8.630 2.090 0.289 0.341 0.800 0.500 CB 1.506 11 residues pruned to eliminate duplicates Z: 20 21.335 2.001 0.454 0.677 0.895 0.579 CB 1.598 20 residues pruned to eliminate duplicates Z: 9 12.667 2.071 0.316 0.731 1.000 0.625 CA 1.334 9 residues pruned to eliminate duplicates Z: 7 4.647 1.566 -0.083 0.644 1.000 0.667 CB 1.155 Z: 24 22.009 2.153 0.417 0.762 0.957 0.696 CB 1.246 24 residues pruned to eliminate duplicates Z: 7 5.947 1.476 0.444 0.708 0.833 0.667 O 1.132 Z: 7 2.921 1.355 0.115 0.362 1.000 0.667 CA 0.915 Z: 11 18.843 2.005 0.689 0.875 0.900 0.600 CB 1.421 12 residues pruned to eliminate duplicates Z: 15 14.594 1.953 0.536 0.495 0.929 0.571 CA 1.407 16 residues pruned to eliminate duplicates Z: 6 2.467 1.458 -0.021 0.426 1.000 0.600 CB 0.834 6 residues pruned to eliminate duplicates Z: 14 19.440 1.945 0.797 0.580 0.923 0.846 CB 1.547 14 residues pruned to eliminate duplicates Z: 16 21.468 2.098 0.697 0.921 1.000 0.800 CB 1.095 16 residues pruned to eliminate duplicates Z: 13 5.148 1.408 0.456 0.366 0.833 0.333 CB 1.005 13 residues pruned to eliminate duplicates Z: 12 15.790 1.990 0.212 0.913 1.000 0.818 CA 1.397 12 residues pruned to eliminate duplicates Z: 11 7.786 1.784 0.525 0.388 0.800 0.600 N 1.274 11 residues pruned to eliminate duplicates Z: 8 3.826 1.775 -0.134 0.555 0.857 0.714 CB 1.040 8 residues pruned to eliminate duplicates Z: 7 9.803 1.978 0.130 0.815 1.000 0.667 CA 1.362 7 residues pruned to eliminate duplicates Z: 12 17.653 1.909 0.625 0.604 1.000 0.636 CA 1.555 13 residues pruned to eliminate duplicates Z: 50 31.394 2.009 0.505 0.546 0.918 0.714 CB 1.544 50 residues pruned to eliminate duplicates Z: 8 2.922 1.368 0.502 0.541 1.000 0.714 CB 0.517 Z: 7 10.262 1.643 0.666 0.857 1.000 0.833 CB 1.127 7 residues pruned to eliminate duplicates Z: 17 18.439 1.853 0.798 0.481 0.938 0.750 N 1.505 17 residues pruned to eliminate duplicates Z: 33 26.052 2.077 0.361 0.621 0.938 0.688 CB 1.551 33 residues pruned to eliminate duplicates Z: 7 2.524 1.529 0.360 0.299 0.833 0.500 CB 0.744 6 residues pruned to eliminate duplicates Z: 10 9.523 1.728 0.359 0.643 0.889 0.556 CB 1.330 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 5.337 1.746 0.358 0.159 0.667 0.500 CA 1.478 12 residues pruned to eliminate duplicates Z: 10 5.092 1.693 0.529 0.189 0.667 0.333 CB 1.429 10 residues pruned to eliminate duplicates Z: 12 7.199 1.584 0.576 0.332 0.727 0.545 CA 1.436 14 residues pruned to eliminate duplicates Z: 12 7.344 1.767 0.347 0.229 0.818 0.364 O 1.561 12 residues pruned to eliminate duplicates Z: 16 6.327 1.755 0.240 0.306 0.667 0.400 O 1.398 28 residues pruned to eliminate duplicates Z: 7 13.676 1.976 0.588 0.680 1.000 1.000 CB 1.509 Z: 6 4.222 1.623 0.235 0.318 1.000 0.600 CB 1.152 Z: 6 5.381 1.519 1.179 0.401 1.000 0.600 CB 0.807 6 residues pruned to eliminate duplicates Z: 13 17.901 1.947 0.399 0.773 1.000 0.917 CA 1.490 13 residues pruned to eliminate duplicates Z: 18 18.820 1.892 0.506 0.654 0.941 0.706 CA 1.475 18 residues pruned to eliminate duplicates Z: 12 18.063 2.024 0.361 0.909 1.000 0.818 CA 1.404 12 residues pruned to eliminate duplicates Z: 10 9.669 1.869 0.346 0.495 0.889 0.667 CA 1.448 10 residues pruned to eliminate duplicates Z: 13 24.234 1.998 0.792 0.848 1.000 0.833 CA 1.449 12 residues pruned to eliminate duplicates Z: 12 20.142 1.989 0.592 0.912 1.000 0.636 CB 1.358 12 residues pruned to eliminate duplicates Z: 14 15.121 1.864 0.364 0.699 0.923 0.462 CA 1.490 14 residues pruned to eliminate duplicates Z: 11 15.587 1.856 0.807 0.796 0.900 0.600 CB 1.260 11 residues pruned to eliminate duplicates Z: 19 23.472 1.842 0.726 0.656 1.000 0.556 CB 1.506 18 residues pruned to eliminate duplicates Z: 13 18.203 1.848 0.724 0.851 0.917 0.667 CB 1.332 13 residues pruned to eliminate duplicates Z: 18 17.942 1.881 0.634 0.667 0.882 0.529 CB 1.374 18 residues pruned to eliminate duplicates Z: 11 21.722 2.039 0.864 0.883 0.900 0.500 CA 1.452 11 residues pruned to eliminate duplicates Z: 9 4.612 1.753 0.503 0.318 0.750 0.250 CB 1.009 6 residues pruned to eliminate duplicates Z: 6 7.718 1.620 0.804 0.370 1.000 0.600 CA 1.357 5 residues pruned to eliminate duplicates Z: 12 18.935 1.928 0.589 0.834 0.909 0.455 CA 1.537 12 residues pruned to eliminate duplicates Z: 12 21.151 1.924 0.764 0.884 0.909 0.636 CB 1.494 12 residues pruned to eliminate duplicates Z: 13 16.768 1.842 0.827 0.687 1.000 0.667 CB 1.212 13 residues pruned to eliminate duplicates Z: 11 16.821 2.011 0.650 0.787 0.900 0.600 CB 1.384 11 residues pruned to eliminate duplicates Z: 10 22.180 2.073 0.855 0.877 1.000 0.778 CB 1.396 10 residues pruned to eliminate duplicates Z: 10 20.910 2.041 0.825 0.855 1.000 0.556 CB 1.381 10 residues pruned to eliminate duplicates Z: 11 17.284 2.040 0.592 0.783 0.900 0.500 CB 1.458 11 residues pruned to eliminate duplicates Z: 11 15.279 1.993 0.719 0.611 0.900 0.200 CB 1.410 11 residues pruned to eliminate duplicates Z: 10 18.837 2.051 0.866 0.793 0.889 0.111 CB 1.427 10 residues pruned to eliminate duplicates Z: 12 18.144 1.899 0.651 0.769 1.000 0.727 CA 1.375 12 residues pruned to eliminate duplicates Z: 28 23.560 2.054 0.464 0.671 0.963 0.704 CB 1.337 28 residues pruned to eliminate duplicates 6 1.866 1.344 0.463 0.315 0.600 0.200 N 0.868 ? Z: 18 21.619 2.061 0.318 0.806 1.000 0.941 CB 1.478 18 residues pruned to eliminate duplicates Z: 27 17.426 2.049 0.404 0.652 0.923 0.615 CB 1.118 27 residues pruned to eliminate duplicates Z: 27 19.100 2.038 0.531 0.651 0.962 0.615 CB 1.084 27 residues pruned to eliminate duplicates Z: 25 18.044 2.086 0.320 0.649 0.917 0.708 CB 1.270 25 residues pruned to eliminate duplicates Z: 28 19.766 2.041 0.546 0.620 0.926 0.593 CB 1.163 28 residues pruned to eliminate duplicates Z: 26 20.193 2.098 0.517 0.688 0.960 0.680 CB 1.113 26 residues pruned to eliminate duplicates Z: 25 23.976 2.147 0.471 0.717 1.000 0.708 CB 1.273 25 residues pruned to eliminate duplicates Z: 26 21.087 2.107 0.446 0.685 0.960 0.800 CB 1.217 26 residues pruned to eliminate duplicates Z: 24 19.174 2.154 0.402 0.621 1.000 0.609 CB 1.181 24 residues pruned to eliminate duplicates Z: 25 22.668 2.167 0.427 0.710 0.958 0.833 CB 1.291 25 residues pruned to eliminate duplicates Z: 29 19.472 2.033 0.465 0.655 0.929 0.714 CB 1.152 29 residues pruned to eliminate duplicates Z: 23 19.061 2.166 0.459 0.603 0.955 0.727 CB 1.221 23 residues pruned to eliminate duplicates Z: 25 17.947 2.105 0.492 0.608 0.917 0.625 CB 1.148 25 residues pruned to eliminate duplicates Z: 51 34.730 2.138 0.526 0.583 0.940 0.620 CB 1.478 53 residues pruned to eliminate duplicates Z: 14 21.303 2.184 0.603 0.774 1.000 0.846 CB 1.324 14 residues pruned to eliminate duplicates Z: 56 29.832 2.084 0.496 0.543 0.873 0.545 CB 1.417 56 residues pruned to eliminate duplicates Z: 30 29.368 2.174 0.585 0.608 0.931 0.724 CB 1.534 30 residues pruned to eliminate duplicates Z: 63 35.385 2.098 0.491 0.594 0.903 0.565 CB 1.455 63 residues pruned to eliminate duplicates Z: 24 26.105 2.074 0.665 0.576 0.913 0.565 CA 1.603 24 residues pruned to eliminate duplicates Z: 53 34.150 2.111 0.466 0.592 0.942 0.558 CB 1.488 53 residues pruned to eliminate duplicates Z: 23 33.369 2.150 0.757 0.661 0.955 0.682 CB 1.699 23 residues pruned to eliminate duplicates Z: 23 29.535 2.138 0.735 0.630 0.909 0.682 CB 1.652 23 residues pruned to eliminate duplicates Z: 24 25.680 2.067 0.620 0.654 0.870 0.652 CA 1.594 24 residues pruned to eliminate duplicates Z: 24 27.697 2.111 0.651 0.607 0.870 0.565 CA 1.721 24 residues pruned to eliminate duplicates Z: 40 29.985 2.072 0.462 0.580 0.923 0.718 CB 1.589 40 residues pruned to eliminate duplicates Z: 34 24.852 2.094 0.454 0.542 0.879 0.545 CA 1.552 34 residues pruned to eliminate duplicates Z: 20 28.671 2.140 0.655 0.692 0.895 0.789 CA 1.741 20 residues pruned to eliminate duplicates Z: 26 26.458 2.004 0.753 0.546 0.960 0.600 CA 1.500 26 residues pruned to eliminate duplicates Z: 61 29.337 2.027 0.431 0.528 0.850 0.533 CB 1.494 61 residues pruned to eliminate duplicates Z: 26 28.815 2.121 0.558 0.614 0.960 0.600 CA 1.631 26 residues pruned to eliminate duplicates Z: 37 25.942 2.019 0.645 0.487 0.833 0.583 CA 1.582 37 residues pruned to eliminate duplicates Z: 40 29.916 2.103 0.432 0.584 0.949 0.744 CB 1.547 40 residues pruned to eliminate duplicates Z: 33 22.310 2.006 0.488 0.501 0.875 0.531 CB 1.508 33 residues pruned to eliminate duplicates Z: 24 28.955 2.112 0.681 0.600 0.913 0.652 CB 1.692 24 residues pruned to eliminate duplicates Z: 29 26.391 2.125 0.645 0.520 0.893 0.536 CA 1.567 29 residues pruned to eliminate duplicates Z: 30 29.003 2.079 0.617 0.573 0.931 0.690 CB 1.603 30 residues pruned to eliminate duplicates Z: 27 27.939 2.095 0.607 0.564 0.923 0.731 CB 1.657 27 residues pruned to eliminate duplicates Z: 41 22.708 1.901 0.576 0.458 0.825 0.525 CB 1.516 41 residues pruned to eliminate duplicates Z: 24 13.825 2.025 0.332 0.415 0.783 0.435 CB 1.493 24 residues pruned to eliminate duplicates Z: 18 9.395 1.765 0.169 0.490 0.882 0.706 CB 1.265 18 residues pruned to eliminate duplicates Z: 6 3.802 1.842 0.189 0.391 0.800 0.600 CA 1.089 6 residues pruned to eliminate duplicates Z: 34 20.877 1.971 0.529 0.467 0.879 0.576 CB 1.419 34 residues pruned to eliminate duplicates Z: 39 33.333 2.101 0.622 0.612 0.921 0.684 CB 1.550 38 residues pruned to eliminate duplicates Z: 10 12.994 2.274 0.137 0.785 0.889 0.778 CB 1.466 10 residues pruned to eliminate duplicates Z: 36 33.229 2.074 0.587 0.658 0.914 0.743 CB 1.612 36 residues pruned to eliminate duplicates Z: 11 18.325 2.144 0.477 0.847 1.000 0.800 CB 1.359 12 residues pruned to eliminate duplicates Z: 10 17.633 2.126 0.559 0.832 0.889 0.556 CB 1.497 10 residues pruned to eliminate duplicates Z: 35 16.895 1.915 0.631 0.407 0.765 0.559 CB 1.337 35 residues pruned to eliminate duplicates Z: 10 21.501 2.151 0.660 0.834 1.000 0.778 CB 1.505 10 residues pruned to eliminate duplicates Z: 11 18.565 2.125 0.720 0.837 0.900 0.800 CB 1.335 11 residues pruned to eliminate duplicates Z: 11 22.964 2.018 0.903 0.876 1.000 0.300 CB 1.375 11 residues pruned to eliminate duplicates Z: 13 16.396 1.743 0.852 0.670 0.917 0.500 CB 1.367 10 residues pruned to eliminate duplicates Z: 9 14.051 2.104 0.581 0.660 0.875 0.500 CA 1.471 8 residues pruned to eliminate duplicates Z: 8 12.350 2.110 0.335 0.730 0.857 0.571 N 1.572 8 residues pruned to eliminate duplicates Z: 10 10.358 2.020 0.514 0.631 0.778 0.444 CA 1.284 10 residues pruned to eliminate duplicates Z: 9 10.092 1.965 0.446 0.534 0.875 0.500 CA 1.387 9 residues pruned to eliminate duplicates Z: 9 13.140 2.027 0.485 0.652 0.875 0.500 CA 1.532 9 residues pruned to eliminate duplicates Z: 10 13.216 1.974 0.455 0.632 1.000 0.556 CA 1.355 10 residues pruned to eliminate duplicates Z: 7 2.297 1.677 0.793 0.237 0.500 0.167 N 0.847 7 residues pruned to eliminate duplicates Z: 9 10.061 2.044 0.458 0.587 0.750 0.500 CA 1.465 9 residues pruned to eliminate duplicates Z: 14 14.600 1.970 0.462 0.502 0.923 0.692 CA 1.521 12 residues pruned to eliminate duplicates Z: 6 3.284 1.384 0.637 0.281 0.800 0.400 CA 1.037 6 residues pruned to eliminate duplicates Z: 8 6.391 1.905 0.610 0.443 0.857 0.429 CB 0.974 8 residues pruned to eliminate duplicates Z: 7 5.317 1.763 0.632 0.372 0.833 0.333 CB 1.038 7 residues pruned to eliminate duplicates Z: 13 13.937 1.983 0.664 0.530 0.833 0.583 CA 1.421 13 residues pruned to eliminate duplicates Z: 25 27.973 2.122 0.634 0.574 0.958 0.625 CA 1.600 25 residues pruned to eliminate duplicates Z: 26 21.862 2.069 0.489 0.556 0.920 0.560 CA 1.462 26 residues pruned to eliminate duplicates Z: 15 11.515 1.958 0.395 0.465 0.786 0.571 CB 1.486 15 residues pruned to eliminate duplicates Z: 60 32.697 2.043 0.467 0.527 0.915 0.576 CB 1.511 60 residues pruned to eliminate duplicates Z: 6 6.407 1.682 0.542 0.422 1.000 0.600 O 1.198 Z: 6 5.969 1.848 0.766 0.347 0.800 0.600 O 1.208 4 residues pruned to eliminate duplicates Z: 6 7.542 1.782 0.533 0.447 1.000 0.800 N 1.304 14 residues pruned to eliminate duplicates Z: 28 23.324 1.996 0.609 0.548 0.852 0.593 CA 1.566 28 residues pruned to eliminate duplicates Z: 20 18.686 2.044 0.506 0.510 0.842 0.684 CA 1.637 20 residues pruned to eliminate duplicates Z: 21 17.763 1.946 0.558 0.437 0.850 0.600 N 1.645 21 residues pruned to eliminate duplicates Z: 32 20.952 1.954 0.554 0.475 0.839 0.548 CA 1.515 32 residues pruned to eliminate duplicates Z: 18 22.953 2.099 0.515 0.576 1.000 0.706 CA 1.626 18 residues pruned to eliminate duplicates Z: 30 17.748 1.931 0.435 0.483 0.862 0.621 CA 1.403 30 residues pruned to eliminate duplicates Z: 19 7.293 1.722 0.333 0.299 0.778 0.444 CB 1.206 19 residues pruned to eliminate duplicates Z: 38 20.806 1.926 0.581 0.462 0.838 0.568 CB 1.393 38 residues pruned to eliminate duplicates Z: 18 14.012 1.930 0.522 0.436 0.824 0.647 CB 1.502 18 residues pruned to eliminate duplicates Z: 21 18.883 2.123 0.411 0.516 0.900 0.700 CB 1.542 21 residues pruned to eliminate duplicates Z: 33 30.278 2.089 0.518 0.616 0.969 0.688 CB 1.560 33 residues pruned to eliminate duplicates Z: 52 36.432 2.081 0.501 0.602 0.922 0.627 CA 1.607 59 residues pruned to eliminate duplicates Z: 6 4.263 1.737 0.157 0.425 1.000 0.600 CB 1.026 6 residues pruned to eliminate duplicates Z: 20 21.306 2.114 0.358 0.666 0.947 0.737 CB 1.541 20 residues pruned to eliminate duplicates Z: 34 25.237 2.065 0.524 0.582 0.909 0.606 CB 1.419 34 residues pruned to eliminate duplicates Z: 34 27.711 2.021 0.564 0.591 0.939 0.485 CB 1.489 34 residues pruned to eliminate duplicates Z: 40 23.309 1.958 0.363 0.566 0.974 0.615 CB 1.347 40 residues pruned to eliminate duplicates Z: 60 34.575 2.049 0.523 0.549 0.898 0.559 CB 1.530 60 residues pruned to eliminate duplicates Z: 36 29.457 2.030 0.582 0.592 0.943 0.714 CB 1.507 36 residues pruned to eliminate duplicates Z: 20 25.054 2.107 0.494 0.651 1.000 0.737 CB 1.587 20 residues pruned to eliminate duplicates Z: 34 23.130 2.031 0.455 0.557 0.939 0.667 CB 1.372 34 residues pruned to eliminate duplicates Z: 35 27.661 2.034 0.513 0.572 0.912 0.588 CB 1.578 35 residues pruned to eliminate duplicates Z: 51 40.278 2.121 0.632 0.614 0.940 0.700 CB 1.571 51 residues pruned to eliminate duplicates Z: 20 23.009 2.116 0.422 0.671 0.947 0.737 CB 1.581 20 residues pruned to eliminate duplicates Z: 52 31.375 1.986 0.560 0.520 0.882 0.647 CB 1.576 52 residues pruned to eliminate duplicates Z: 32 29.209 2.077 0.466 0.636 0.968 0.677 CB 1.568 32 residues pruned to eliminate duplicates Z: 24 26.388 2.140 0.552 0.638 0.913 0.696 CB 1.594 24 residues pruned to eliminate duplicates Z: 33 28.686 2.108 0.549 0.601 0.938 0.719 CB 1.505 33 residues pruned to eliminate duplicates Z: 59 31.933 2.079 0.524 0.488 0.879 0.638 CB 1.522 59 residues pruned to eliminate duplicates Z: 14 14.400 2.093 0.614 0.433 0.846 0.385 CB 1.498 14 residues pruned to eliminate duplicates Z: 15 14.934 1.993 0.814 0.510 0.857 0.429 CB 1.275 15 residues pruned to eliminate duplicates Z: 32 26.458 2.091 0.486 0.563 0.935 0.677 CB 1.539 32 residues pruned to eliminate duplicates Z: 24 22.768 2.126 0.425 0.563 0.913 0.565 CB 1.615 24 residues pruned to eliminate duplicates Z: 33 24.810 2.085 0.370 0.584 0.938 0.688 CB 1.512 33 residues pruned to eliminate duplicates Z: 33 30.557 2.076 0.567 0.585 1.000 0.688 CB 1.530 33 residues pruned to eliminate duplicates Z: 33 22.854 2.047 0.550 0.595 0.938 0.656 CB 1.240 33 residues pruned to eliminate duplicates Z: 33 23.837 1.980 0.586 0.549 0.938 0.469 CB 1.364 33 residues pruned to eliminate duplicates Z: 33 27.002 2.045 0.481 0.582 0.969 0.531 CB 1.505 33 residues pruned to eliminate duplicates Z: 20 14.279 1.834 0.697 0.439 0.842 0.368 CA 1.330 20 residues pruned to eliminate duplicates Z: 31 20.972 2.010 0.537 0.539 0.900 0.467 CB 1.326 31 residues pruned to eliminate duplicates Z: 33 27.423 2.070 0.524 0.605 0.906 0.625 CA 1.534 33 residues pruned to eliminate duplicates Z: 22 20.974 2.024 0.717 0.606 0.762 0.571 CA 1.563 22 residues pruned to eliminate duplicates Z: 44 35.346 2.068 0.573 0.644 0.930 0.651 CB 1.558 44 residues pruned to eliminate duplicates Z: 17 22.989 2.226 0.528 0.758 0.938 0.938 CA 1.432 17 residues pruned to eliminate duplicates Z: 19 23.032 2.105 0.546 0.732 0.944 0.778 CA 1.433 19 residues pruned to eliminate duplicates Z: 18 32.669 2.234 0.754 0.789 0.941 0.882 CA 1.667 18 residues pruned to eliminate duplicates Z: 18 28.079 2.240 0.637 0.728 0.941 0.824 CA 1.607 18 residues pruned to eliminate duplicates Z: 19 28.462 2.158 0.580 0.773 0.944 0.778 CA 1.638 19 residues pruned to eliminate duplicates Z: 19 23.004 2.160 0.489 0.677 0.889 0.722 CA 1.612 19 residues pruned to eliminate duplicates Z: 19 29.692 2.175 0.843 0.663 0.944 0.778 CA 1.589 19 residues pruned to eliminate duplicates Z: 18 28.000 2.183 0.636 0.773 0.941 0.706 CA 1.586 18 residues pruned to eliminate duplicates Z: 18 34.258 2.212 0.940 0.752 0.941 0.588 CB 1.643 18 residues pruned to eliminate duplicates Z: 20 25.732 2.084 0.790 0.664 0.895 0.579 CA 1.519 20 residues pruned to eliminate duplicates Z: 19 28.399 2.187 0.707 0.687 0.889 0.556 CA 1.699 19 residues pruned to eliminate duplicates Z: 19 24.899 2.112 0.755 0.660 0.889 0.556 CA 1.536 19 residues pruned to eliminate duplicates Z: 18 33.107 2.197 0.861 0.753 1.000 0.529 CB 1.568 18 residues pruned to eliminate duplicates Z: 14 11.302 1.811 0.703 0.527 0.846 0.308 CB 1.170 14 residues pruned to eliminate duplicates Z: 18 32.227 2.193 0.753 0.782 1.000 0.529 CA 1.585 18 residues pruned to eliminate duplicates Z: 33 21.523 1.948 0.519 0.503 0.906 0.531 CB 1.415 33 residues pruned to eliminate duplicates Z: 19 23.924 2.211 0.376 0.708 0.944 0.500 CB 1.624 19 residues pruned to eliminate duplicates Z: 26 18.353 1.982 0.432 0.538 0.880 0.560 CB 1.416 26 residues pruned to eliminate duplicates Z: 23 24.519 2.009 0.570 0.709 0.955 0.682 CB 1.436 22 residues pruned to eliminate duplicates Z: 19 25.351 2.231 0.392 0.690 1.000 0.556 CA 1.616 19 residues pruned to eliminate duplicates Z: 21 25.319 2.139 0.550 0.694 0.900 0.600 CB 1.589 21 residues pruned to eliminate duplicates Z: 20 26.347 2.184 0.545 0.722 0.947 0.579 CB 1.547 20 residues pruned to eliminate duplicates Z: 21 26.065 2.138 0.585 0.657 0.950 0.450 CB 1.565 21 residues pruned to eliminate duplicates Z: 20 26.915 2.148 0.493 0.700 1.000 0.579 CA 1.604 20 residues pruned to eliminate duplicates Z: 20 22.282 2.168 0.419 0.699 0.895 0.579 CB 1.549 20 residues pruned to eliminate duplicates Z: 24 27.791 2.091 0.581 0.649 0.913 0.696 CA 1.671 24 residues pruned to eliminate duplicates Z: 22 27.368 2.124 0.621 0.642 1.000 0.524 CB 1.520 22 residues pruned to eliminate duplicates Z: 21 26.635 2.117 0.538 0.678 0.950 0.500 CB 1.635 21 residues pruned to eliminate duplicates Z: 20 26.563 2.188 0.616 0.726 0.895 0.474 CB 1.571 19 residues pruned to eliminate duplicates Z: 13 24.677 2.256 0.882 0.855 0.833 0.667 CA 1.486 14 residues pruned to eliminate duplicates Z: 21 21.551 2.129 0.629 0.668 0.800 0.500 CB 1.488 21 residues pruned to eliminate duplicates Z: 26 26.528 2.002 0.698 0.628 0.880 0.520 CB 1.571 26 residues pruned to eliminate duplicates Z: 10 12.421 2.192 0.263 0.642 1.000 0.667 CB 1.310 11 residues pruned to eliminate duplicates Z: 7 6.850 1.500 0.797 0.457 1.000 0.667 CB 1.084 7 residues pruned to eliminate duplicates Z: 13 9.419 1.889 0.290 0.649 0.833 0.750 CB 1.165 13 residues pruned to eliminate duplicates Z: 17 9.792 1.950 0.170 0.380 0.812 0.438 CB 1.500 17 residues pruned to eliminate duplicates Z: 20 13.807 1.821 0.516 0.465 0.895 0.474 CB 1.329 20 residues pruned to eliminate duplicates Z: 8 12.626 1.893 0.770 0.852 0.857 0.714 CB 1.229 8 residues pruned to eliminate duplicates Z: 16 11.976 1.986 0.520 0.401 0.800 0.533 CB 1.421 16 residues pruned to eliminate duplicates Z: 13 16.689 2.119 0.582 0.517 0.917 0.583 CB 1.541 13 residues pruned to eliminate duplicates Z: 15 16.288 1.984 0.686 0.523 0.857 0.571 CB 1.484 15 residues pruned to eliminate duplicates Z: 9 8.271 1.969 0.634 0.588 0.625 0.375 CB 1.336 9 residues pruned to eliminate duplicates Z: 18 13.116 1.856 0.535 0.441 0.882 0.588 CB 1.344 18 residues pruned to eliminate duplicates Z: 16 11.125 1.965 0.496 0.370 0.800 0.400 CB 1.404 16 residues pruned to eliminate duplicates Z: 19 10.319 1.885 0.421 0.361 0.778 0.500 CB 1.355 19 residues pruned to eliminate duplicates Z: 15 10.550 2.005 0.275 0.462 0.786 0.571 CB 1.459 15 residues pruned to eliminate duplicates Z: 15 13.095 2.007 0.473 0.504 0.786 0.714 CB 1.501 15 residues pruned to eliminate duplicates Z: 13 6.639 1.750 0.576 0.497 0.750 0.500 CB 0.929 13 residues pruned to eliminate duplicates Z: 20 30.049 2.140 0.670 0.772 1.000 0.526 CB 1.516 19 residues pruned to eliminate duplicates Z: 16 25.872 2.107 0.876 0.720 1.000 0.600 CB 1.385 16 residues pruned to eliminate duplicates Z: 22 22.036 2.033 0.555 0.650 0.952 0.667 CB 1.389 22 residues pruned to eliminate duplicates Z: 20 23.349 2.161 0.498 0.733 0.947 0.632 CB 1.416 20 residues pruned to eliminate duplicates Z: 21 24.899 2.125 0.503 0.746 0.950 0.550 CB 1.473 21 residues pruned to eliminate duplicates Z: 20 27.077 2.163 0.517 0.743 0.947 0.632 CB 1.608 20 residues pruned to eliminate duplicates Z: 22 25.748 2.095 0.626 0.746 0.952 0.619 CB 1.390 22 residues pruned to eliminate duplicates Z: 20 30.550 2.159 0.608 0.740 1.000 0.579 CB 1.629 20 residues pruned to eliminate duplicates Z: 22 26.504 2.058 0.612 0.739 0.952 0.476 CB 1.477 22 residues pruned to eliminate duplicates Z: 20 24.784 2.159 0.611 0.703 0.895 0.526 CB 1.518 20 residues pruned to eliminate duplicates Z: 19 25.969 2.181 0.654 0.755 0.889 0.611 CB 1.521 19 residues pruned to eliminate duplicates Z: 22 28.461 2.106 0.615 0.740 0.952 0.762 CA 1.546 22 residues pruned to eliminate duplicates Z: 22 27.121 2.083 0.552 0.749 1.000 0.571 CB 1.465 22 residues pruned to eliminate duplicates Z: 23 25.097 2.017 0.622 0.703 0.909 0.636 CA 1.496 23 residues pruned to eliminate duplicates Z: 24 26.996 2.049 0.573 0.726 1.000 0.652 CB 1.425 24 residues pruned to eliminate duplicates Z: 19 28.441 2.133 0.812 0.737 1.000 0.833 CA 1.403 19 residues pruned to eliminate duplicates Z: 9 14.211 1.871 0.831 0.731 1.000 0.625 CA 1.191 9 residues pruned to eliminate duplicates Z: 9 9.901 1.783 0.429 0.636 1.000 0.750 CA 1.209 9 residues pruned to eliminate duplicates Z: 11 11.722 1.816 0.628 0.682 0.900 0.600 CB 1.178 11 residues pruned to eliminate duplicates Z: 12 8.365 1.717 0.622 0.547 0.818 0.636 CB 1.058 12 residues pruned to eliminate duplicates Z: 8 13.845 1.902 0.812 0.749 1.000 0.571 CB 1.216 8 residues pruned to eliminate duplicates Z: 9 4.570 1.453 0.550 0.370 0.750 0.625 CA 1.100 4 residues pruned to eliminate duplicates Z: 7 13.510 1.931 0.947 0.801 0.833 0.833 CB 1.353 12 residues pruned to eliminate duplicates 337 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 6 D: 16 E: 6 F: 7 G: 17 H: 19 I: 10 J: 12 K: 64 L: 9 M: 78 N: 23 O: 25 P: 31 CC for partial structure against native data = 29.38 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.465, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.529, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.601, Connect. = 0.740 for dens.mod. cycle 3 = 0.300, Contrast = 0.597, Connect. = 0.741 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.596, Connect. = 0.745 for dens.mod. cycle 6 = 0.300, Contrast = 0.597, Connect. = 0.747 for dens.mod. cycle 7 = 0.300, Contrast = 0.596, Connect. = 0.748 for dens.mod. cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.751 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2421 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 486 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 23.561 2.204 0.540 0.904 1.000 0.733 CB 1.277 B: 12 15.119 2.268 0.426 0.845 0.818 0.818 CA 1.280 C: 16 16.546 2.138 0.379 0.843 0.867 0.800 CB 1.245 16 residues pruned to eliminate duplicates D: 14 20.877 2.179 0.405 0.820 0.923 0.769 CB 1.552 E: 14 18.455 2.182 0.211 0.837 0.923 0.692 CA 1.569 14 residues pruned to eliminate duplicates F: 11 22.161 2.113 0.782 0.904 0.900 0.900 CA 1.473 G: 12 17.222 1.891 0.579 0.861 1.000 0.909 CB 1.278 H: 6 4.586 1.907 1.031 0.299 0.600 0.400 CA 1.105 I: 11 18.295 1.970 0.414 0.877 1.000 0.900 CB 1.508 11 residues pruned to eliminate duplicates J: 14 21.089 2.150 0.806 0.829 0.846 0.462 CB 1.339 14 residues pruned to eliminate duplicates K: 10 16.839 2.010 0.519 0.850 0.889 0.556 CA 1.532 L: 11 20.864 2.032 0.702 0.853 1.000 0.700 CA 1.411 11 residues pruned to eliminate duplicates M: 8 8.916 1.907 0.554 0.710 0.857 0.429 CB 1.096 N: 16 24.385 2.171 0.448 0.936 1.000 0.600 CB 1.395 16 residues pruned to eliminate duplicates O: 16 24.002 2.040 0.687 0.849 1.000 0.600 CB 1.335 P: 17 22.214 2.086 0.498 0.870 1.000 0.875 CB 1.297 16 residues pruned to eliminate duplicates Q: 18 19.208 2.055 0.478 0.887 1.000 0.706 CB 1.106 18 residues pruned to eliminate duplicates R: 15 19.125 2.089 0.269 0.872 1.000 0.857 CA 1.405 15 residues pruned to eliminate duplicates S: 12 21.958 2.082 0.694 0.839 0.909 0.455 N 1.541 12 residues pruned to eliminate duplicates T: 12 19.806 2.254 0.365 0.870 1.000 0.818 CA 1.417 12 residues pruned to eliminate duplicates U: 12 24.385 2.040 0.958 0.924 1.000 0.545 CB 1.293 V: 6 5.790 1.882 0.275 0.744 0.800 0.600 CB 1.085 W: 29 29.492 2.083 0.677 0.541 0.929 0.643 CA 1.649 11 residues pruned to eliminate duplicates X: 13 17.300 2.001 0.477 0.822 0.917 0.667 N 1.395 13 residues pruned to eliminate duplicates Y: 12 18.708 2.273 0.767 0.886 0.727 0.545 CA 1.393 12 residues pruned to eliminate duplicates Z: 11 20.372 2.144 0.381 0.887 1.000 1.000 CA 1.569 11 residues pruned to eliminate duplicates Z: 9 7.758 1.744 0.525 0.615 0.750 0.500 N 1.234 8 residues pruned to eliminate duplicates Z: 8 6.262 1.688 0.518 0.537 0.857 0.857 CB 1.038 Z: 22 26.916 2.008 0.733 0.601 0.905 0.810 CA 1.694 22 residues pruned to eliminate duplicates Z: 10 15.145 2.089 0.427 0.849 0.778 0.667 CB 1.614 Z: 12 15.944 2.239 0.394 0.889 0.818 0.636 CA 1.356 12 residues pruned to eliminate duplicates Z: 27 23.048 2.042 0.543 0.500 0.885 0.615 CA 1.621 Z: 14 16.548 2.150 0.139 0.897 0.923 0.923 CB 1.453 14 residues pruned to eliminate duplicates Z: 11 18.915 2.087 0.585 0.893 0.900 0.600 CA 1.442 11 residues pruned to eliminate duplicates Z: 29 29.677 2.093 0.765 0.596 0.893 0.536 CB 1.552 29 residues pruned to eliminate duplicates Z: 10 10.616 2.068 -0.143 0.860 0.889 0.889 CA 1.652 10 residues pruned to eliminate duplicates Z: 12 20.284 2.279 0.741 0.879 0.818 0.455 CA 1.366 12 residues pruned to eliminate duplicates Z: 10 20.240 2.153 0.317 0.902 1.000 0.778 CB 1.698 10 residues pruned to eliminate duplicates Z: 7 7.337 2.135 0.160 0.724 0.667 0.333 N 1.482 Z: 21 21.497 2.043 0.428 0.637 0.900 0.800 CB 1.610 12 residues pruned to eliminate duplicates Z: 13 15.073 1.883 0.340 0.789 1.000 0.833 CA 1.338 11 residues pruned to eliminate duplicates Z: 12 23.732 2.253 0.847 0.886 0.909 0.545 CA 1.364 12 residues pruned to eliminate duplicates Z: 10 14.512 2.107 0.208 0.863 0.889 0.667 CB 1.568 10 residues pruned to eliminate duplicates Z: 17 19.391 2.043 0.357 0.878 1.000 0.875 CB 1.269 17 residues pruned to eliminate duplicates Z: 16 21.887 2.185 0.459 0.907 1.000 0.867 CB 1.261 16 residues pruned to eliminate duplicates Z: 7 13.893 2.213 0.507 0.859 0.833 0.667 N 1.502 7 residues pruned to eliminate duplicates Z: 6 12.901 2.000 0.626 0.854 1.000 1.000 CB 1.310 Z: 15 23.917 2.023 0.581 0.915 1.000 0.857 CA 1.412 14 residues pruned to eliminate duplicates Z: 6 2.013 1.862 0.079 0.474 0.800 0.200 CB 0.575 Z: 12 5.911 1.844 0.293 0.301 0.909 0.455 CB 1.027 12 residues pruned to eliminate duplicates Z: 17 8.387 1.623 0.317 0.460 0.875 0.438 N 1.167 8 residues pruned to eliminate duplicates Z: 12 20.097 1.993 0.869 0.586 0.909 0.727 CB 1.648 16 residues pruned to eliminate duplicates Z: 11 18.674 2.067 0.601 0.883 0.900 0.900 CA 1.434 11 residues pruned to eliminate duplicates Z: 14 24.099 2.127 0.765 0.887 0.923 0.385 CB 1.391 14 residues pruned to eliminate duplicates Z: 8 10.476 1.957 0.263 0.773 1.000 0.429 CA 1.258 8 residues pruned to eliminate duplicates Z: 17 22.982 2.003 0.901 0.840 1.000 0.688 CB 1.126 16 residues pruned to eliminate duplicates Z: 11 18.513 2.014 0.906 0.857 1.000 0.800 CA 1.124 11 residues pruned to eliminate duplicates Z: 17 19.794 2.105 0.613 0.821 0.875 0.688 CB 1.261 17 residues pruned to eliminate duplicates Z: 16 21.615 2.008 0.875 0.910 0.933 0.600 CB 1.127 16 residues pruned to eliminate duplicates Z: 12 24.464 1.969 0.710 0.862 1.000 0.909 CA 1.609 12 residues pruned to eliminate duplicates Z: 10 19.676 2.144 0.769 0.825 0.778 0.556 CA 1.677 10 residues pruned to eliminate duplicates Z: 24 20.443 2.056 0.583 0.550 0.739 0.609 CA 1.687 24 residues pruned to eliminate duplicates Z: 7 7.788 1.822 0.417 0.571 0.833 0.333 C 1.380 Z: 10 20.249 2.244 0.534 0.884 0.889 0.889 CA 1.595 10 residues pruned to eliminate duplicates Z: 6 3.152 1.691 0.029 0.445 0.600 0.600 N 1.429 Z: 13 16.177 1.853 0.548 0.891 1.000 1.000 CA 1.171 13 residues pruned to eliminate duplicates Z: 10 21.449 2.093 0.523 0.896 1.000 0.444 CA 1.606 10 residues pruned to eliminate duplicates Z: 15 26.015 2.165 0.624 0.898 1.000 0.643 CB 1.415 15 residues pruned to eliminate duplicates Z: 29 24.399 2.070 0.565 0.537 0.857 0.679 CB 1.602 29 residues pruned to eliminate duplicates Z: 9 4.859 1.625 0.069 0.540 0.875 0.375 CB 1.087 Z: 12 19.202 2.284 0.476 0.904 1.000 0.909 CA 1.223 12 residues pruned to eliminate duplicates Z: 8 10.666 1.791 0.487 0.754 1.000 0.714 CA 1.207 Z: 16 15.131 2.138 0.338 0.902 0.933 0.800 CB 1.044 16 residues pruned to eliminate duplicates Z: 9 17.424 1.926 0.823 0.881 1.000 0.250 CA 1.271 Z: 8 5.608 1.830 0.304 0.476 0.714 0.429 CB 1.273 Z: 8 3.037 1.670 0.200 0.365 0.714 0.571 N 0.927 Z: 16 25.335 2.031 0.696 0.837 1.000 0.800 CB 1.420 15 residues pruned to eliminate duplicates Z: 27 26.319 2.064 0.556 0.559 0.923 0.615 CB 1.644 24 residues pruned to eliminate duplicates Z: 9 16.956 2.225 0.358 0.862 1.000 0.625 CB 1.457 9 residues pruned to eliminate duplicates Z: 11 25.599 2.109 0.861 0.871 1.000 0.700 CA 1.505 11 residues pruned to eliminate duplicates Z: 9 8.545 1.884 0.385 0.748 0.750 0.625 N 1.237 8 residues pruned to eliminate duplicates Z: 11 13.869 2.076 0.136 0.850 0.900 0.700 CB 1.531 11 residues pruned to eliminate duplicates Z: 10 19.071 2.133 0.344 0.875 1.000 0.889 CB 1.611 10 residues pruned to eliminate duplicates Z: 32 22.220 1.990 0.627 0.429 0.871 0.516 CB 1.524 29 residues pruned to eliminate duplicates Z: 10 5.156 1.895 0.516 0.353 0.889 0.667 CB 0.789 Z: 8 10.766 1.751 0.876 0.844 0.857 0.571 CB 1.076 8 residues pruned to eliminate duplicates Z: 10 10.243 1.888 0.528 0.628 0.889 0.667 CA 1.181 10 residues pruned to eliminate duplicates Z: 12 9.868 1.816 0.278 0.555 0.909 0.545 CB 1.338 Z: 19 26.615 2.097 0.548 0.754 1.000 0.667 CB 1.540 15 residues pruned to eliminate duplicates Z: 10 23.514 2.144 0.907 0.868 0.889 0.889 CA 1.577 10 residues pruned to eliminate duplicates Z: 15 19.108 2.059 0.426 0.844 0.929 0.786 CB 1.394 15 residues pruned to eliminate duplicates Z: 8 8.017 1.689 0.180 0.825 1.000 1.000 CA 1.147 8 residues pruned to eliminate duplicates Z: 20 26.393 2.170 0.557 0.687 0.947 0.632 CA 1.592 13 residues pruned to eliminate duplicates Z: 10 22.431 1.999 0.801 0.849 1.000 0.889 CB 1.539 10 residues pruned to eliminate duplicates Z: 6 11.565 2.095 0.607 0.768 0.800 0.800 CB 1.515 6 residues pruned to eliminate duplicates Z: 27 16.286 1.819 0.447 0.515 0.885 0.654 CB 1.351 22 residues pruned to eliminate duplicates Z: 7 10.030 1.898 0.855 0.740 1.000 1.000 CB 0.937 9 residues pruned to eliminate duplicates Z: 10 8.897 1.787 0.643 0.588 0.778 0.778 CB 1.193 Z: 10 9.368 1.928 0.098 0.806 1.000 0.778 CA 1.129 10 residues pruned to eliminate duplicates Z: 17 21.512 2.004 0.596 0.832 0.938 0.875 CA 1.347 17 residues pruned to eliminate duplicates Z: 17 6.946 1.748 0.314 0.350 0.812 0.438 CB 1.095 Z: 16 18.187 2.137 0.316 0.878 0.933 0.533 CB 1.298 16 residues pruned to eliminate duplicates Z: 10 5.327 1.816 0.276 0.480 0.778 0.444 CB 1.006 10 residues pruned to eliminate duplicates Z: 11 20.745 2.097 0.786 0.878 0.900 0.900 CA 1.412 11 residues pruned to eliminate duplicates Z: 14 11.092 1.839 0.198 0.693 0.923 0.692 CB 1.268 12 residues pruned to eliminate duplicates Z: 21 11.181 1.946 0.508 0.456 0.750 0.600 CB 1.188 21 residues pruned to eliminate duplicates Z: 14 25.629 2.065 0.806 0.885 0.923 0.846 CB 1.490 14 residues pruned to eliminate duplicates Z: 9 12.179 1.593 0.858 0.827 0.875 0.875 CA 1.253 8 residues pruned to eliminate duplicates Z: 14 7.851 1.715 0.554 0.246 0.923 0.538 CB 1.187 12 residues pruned to eliminate duplicates Z: 11 17.950 2.095 0.608 0.865 0.800 0.700 CA 1.543 11 residues pruned to eliminate duplicates Z: 10 5.143 1.710 0.246 0.529 0.778 0.556 CB 1.005 10 residues pruned to eliminate duplicates Z: 14 21.253 2.106 0.855 0.835 0.769 0.538 CB 1.469 14 residues pruned to eliminate duplicates Z: 12 13.548 1.832 0.439 0.848 0.909 0.727 CA 1.263 10 residues pruned to eliminate duplicates Z: 11 17.270 2.009 0.422 0.884 1.000 0.600 CB 1.381 11 residues pruned to eliminate duplicates Z: 7 6.695 1.671 0.397 0.437 1.000 0.500 N 1.249 6 residues pruned to eliminate duplicates Z: 9 15.902 1.938 0.694 0.864 1.000 0.875 CA 1.255 9 residues pruned to eliminate duplicates Z: 16 14.296 2.086 0.395 0.468 0.867 0.733 CB 1.513 16 residues pruned to eliminate duplicates Z: 8 12.337 1.929 0.767 0.740 1.000 0.714 CB 1.103 8 residues pruned to eliminate duplicates Z: 12 19.287 2.075 0.447 0.914 0.909 0.818 CA 1.507 12 residues pruned to eliminate duplicates Z: 6 4.142 1.785 0.514 0.567 0.600 0.600 CA 1.071 Z: 6 3.766 1.697 0.545 0.314 0.600 0.400 N 1.314 Z: 31 25.277 2.096 0.449 0.700 0.967 0.767 CB 1.309 24 residues pruned to eliminate duplicates Z: 8 5.048 1.673 0.373 0.356 0.714 0.571 CA 1.359 Z: 6 2.952 1.693 -0.137 0.461 0.800 0.600 N 1.176 Z: 11 17.472 2.004 0.443 0.817 1.000 0.600 CB 1.450 11 residues pruned to eliminate duplicates Z: 12 17.931 2.052 0.370 0.908 0.909 0.818 CA 1.502 12 residues pruned to eliminate duplicates Z: 12 6.150 1.859 0.270 0.418 0.818 0.636 CB 1.045 10 residues pruned to eliminate duplicates Z: 11 8.399 1.607 0.194 0.783 1.000 0.500 N 1.079 11 residues pruned to eliminate duplicates Z: 27 21.902 1.970 0.567 0.494 0.846 0.538 CA 1.653 27 residues pruned to eliminate duplicates Z: 10 9.101 1.781 0.858 0.575 0.778 0.556 CB 1.097 10 residues pruned to eliminate duplicates Z: 16 19.983 2.173 0.425 0.868 0.933 0.467 CB 1.305 16 residues pruned to eliminate duplicates Z: 14 20.048 2.191 0.423 0.834 0.923 0.615 CB 1.449 14 residues pruned to eliminate duplicates Z: 16 20.073 2.095 0.386 0.903 1.000 0.800 CB 1.272 16 residues pruned to eliminate duplicates Z: 13 5.407 1.609 0.235 0.468 0.750 0.500 CB 1.082 13 residues pruned to eliminate duplicates Z: 10 8.935 2.065 0.221 0.647 0.778 0.667 CB 1.323 10 residues pruned to eliminate duplicates Z: 14 24.438 2.161 0.584 0.870 1.000 0.692 CB 1.445 14 residues pruned to eliminate duplicates Z: 12 20.597 2.230 0.651 0.897 1.000 0.818 CA 1.207 12 residues pruned to eliminate duplicates Z: 27 21.594 2.055 0.444 0.648 0.923 0.808 CB 1.347 27 residues pruned to eliminate duplicates Z: 11 17.590 2.120 0.616 0.847 0.800 0.600 CA 1.506 11 residues pruned to eliminate duplicates Z: 37 20.936 1.972 0.476 0.492 0.889 0.528 CB 1.360 32 residues pruned to eliminate duplicates Z: 10 21.389 2.231 0.602 0.832 1.000 0.667 CB 1.497 10 residues pruned to eliminate duplicates Z: 7 13.186 2.120 0.369 0.872 1.000 0.833 CA 1.352 8 residues pruned to eliminate duplicates Z: 16 24.282 2.198 0.497 0.925 1.000 1.000 CB 1.337 16 residues pruned to eliminate duplicates Z: 11 12.827 2.070 0.344 0.704 0.900 0.800 CA 1.345 11 residues pruned to eliminate duplicates Z: 28 19.247 1.980 0.348 0.537 0.926 0.778 CB 1.445 27 residues pruned to eliminate duplicates Z: 18 17.674 1.995 0.494 0.604 1.000 0.647 CB 1.303 12 residues pruned to eliminate duplicates Z: 6 4.505 1.686 0.487 0.489 0.600 0.600 CA 1.354 6 residues pruned to eliminate duplicates Z: 11 24.715 2.107 0.626 0.878 1.000 0.900 CB 1.655 11 residues pruned to eliminate duplicates Z: 7 4.051 1.861 0.501 0.398 0.500 0.500 CB 1.319 Z: 12 23.791 2.250 1.023 0.921 0.909 0.364 CA 1.220 12 residues pruned to eliminate duplicates Z: 16 21.014 2.009 0.658 0.789 0.933 0.667 CB 1.354 16 residues pruned to eliminate duplicates Z: 24 20.351 2.027 0.464 0.535 0.870 0.696 CB 1.588 24 residues pruned to eliminate duplicates Z: 11 20.151 2.313 0.628 0.841 0.900 0.600 CA 1.402 11 residues pruned to eliminate duplicates Z: 42 29.112 1.963 0.696 0.563 0.878 0.561 CB 1.462 49 residues pruned to eliminate duplicates Z: 9 13.093 2.016 0.216 0.857 1.000 0.875 CA 1.392 9 residues pruned to eliminate duplicates Z: 14 27.418 2.133 0.825 0.824 1.000 0.692 CB 1.475 14 residues pruned to eliminate duplicates Z: 8 12.902 1.846 0.461 0.667 1.000 0.857 CA 1.549 8 residues pruned to eliminate duplicates Z: 9 7.680 1.595 0.669 0.469 0.750 0.500 O 1.403 Z: 8 2.442 1.609 0.364 0.330 0.714 0.286 CB 0.709 Z: 9 7.191 1.499 0.910 0.431 0.875 0.625 CB 1.089 Z: 6 4.486 1.769 0.023 0.533 1.000 0.400 CB 1.073 Z: 12 19.613 2.030 0.520 0.898 1.000 0.636 CA 1.371 12 residues pruned to eliminate duplicates Z: 10 15.800 2.102 0.306 0.898 0.889 0.889 CB 1.544 10 residues pruned to eliminate duplicates Z: 8 9.950 1.806 0.725 0.773 0.857 0.714 CB 1.106 8 residues pruned to eliminate duplicates Z: 15 20.178 2.009 0.430 0.938 1.000 1.000 CB 1.305 15 residues pruned to eliminate duplicates Z: 8 3.990 1.766 0.068 0.564 0.857 0.714 CB 0.877 3 residues pruned to eliminate duplicates Z: 9 11.991 1.871 0.543 0.840 1.000 0.625 CB 1.096 9 residues pruned to eliminate duplicates Z: 9 8.218 2.047 0.258 0.425 0.875 0.500 CB 1.395 9 residues pruned to eliminate duplicates Z: 15 29.781 2.061 0.898 0.925 1.000 0.786 CB 1.428 22 residues pruned to eliminate duplicates Z: 8 6.634 1.768 0.253 0.565 1.000 0.857 CB 1.063 Z: 7 5.443 1.761 0.370 0.625 0.833 0.833 CB 0.983 7 residues pruned to eliminate duplicates Z: 6 4.482 1.810 -0.041 0.579 0.800 0.800 N 1.338 Z: 6 13.574 1.908 0.569 0.789 1.000 1.000 CB 1.573 7 residues pruned to eliminate duplicates Z: 12 7.376 1.791 0.226 0.444 0.909 0.636 CB 1.180 12 residues pruned to eliminate duplicates Z: 18 23.439 2.121 0.399 0.791 0.941 0.706 CB 1.577 18 residues pruned to eliminate duplicates Z: 8 11.122 1.900 0.480 0.868 0.857 0.857 CA 1.274 8 residues pruned to eliminate duplicates Z: 27 21.954 2.052 0.642 0.503 0.808 0.538 CA 1.576 27 residues pruned to eliminate duplicates Z: 10 10.152 1.760 0.541 0.521 1.000 0.444 CB 1.222 Z: 28 16.232 1.954 0.470 0.493 0.815 0.593 CB 1.344 28 residues pruned to eliminate duplicates Z: 13 15.947 1.958 0.530 0.802 1.000 0.750 CA 1.181 13 residues pruned to eliminate duplicates Z: 8 10.363 1.632 0.507 0.848 1.000 0.714 CB 1.181 Z: 13 17.761 2.036 0.368 0.832 0.917 0.750 CA 1.508 13 residues pruned to eliminate duplicates Z: 10 23.154 2.121 0.875 0.840 0.889 0.667 CA 1.630 10 residues pruned to eliminate duplicates Z: 9 17.821 2.158 0.471 0.844 1.000 0.375 CB 1.477 9 residues pruned to eliminate duplicates Z: 8 12.770 2.012 0.634 0.840 0.857 0.429 CA 1.279 8 residues pruned to eliminate duplicates Z: 8 16.942 1.936 0.810 0.830 1.000 0.857 CB 1.374 15 residues pruned to eliminate duplicates Z: 12 23.134 1.996 0.944 0.856 1.000 0.909 CA 1.325 12 residues pruned to eliminate duplicates Z: 34 24.186 2.034 0.542 0.525 0.848 0.667 CB 1.543 35 residues pruned to eliminate duplicates Z: 11 11.156 2.061 0.316 0.565 0.900 0.700 CB 1.358 11 residues pruned to eliminate duplicates Z: 11 5.208 1.622 0.106 0.585 0.900 0.600 CB 0.940 8 residues pruned to eliminate duplicates Z: 10 11.054 1.867 0.505 0.533 0.778 0.667 N 1.632 9 residues pruned to eliminate duplicates Z: 28 22.808 2.110 0.365 0.599 0.963 0.630 CB 1.440 28 residues pruned to eliminate duplicates Z: 6 5.255 1.826 0.173 0.473 0.800 0.400 CB 1.409 Z: 22 19.416 1.964 0.424 0.619 0.952 0.810 CA 1.422 22 residues pruned to eliminate duplicates Z: 6 7.428 1.858 0.378 0.476 1.000 0.800 CA 1.330 6 residues pruned to eliminate duplicates Z: 24 23.551 2.088 0.477 0.577 0.913 0.652 CA 1.620 24 residues pruned to eliminate duplicates Z: 59 31.612 2.038 0.450 0.531 0.879 0.638 CB 1.549 64 residues pruned to eliminate duplicates Z: 51 30.621 2.114 0.512 0.550 0.900 0.560 CB 1.434 60 residues pruned to eliminate duplicates Z: 8 15.823 2.110 0.545 0.752 1.000 1.000 CA 1.466 8 residues pruned to eliminate duplicates Z: 8 5.558 1.730 0.081 0.663 1.000 0.429 CB 0.966 11 residues pruned to eliminate duplicates Z: 10 14.745 2.080 0.096 0.892 1.000 0.889 CA 1.549 10 residues pruned to eliminate duplicates Z: 6 6.633 1.790 0.039 0.811 1.000 1.000 CB 1.216 6 residues pruned to eliminate duplicates Z: 35 22.853 1.987 0.440 0.555 0.912 0.588 CB 1.424 33 residues pruned to eliminate duplicates Z: 18 27.623 2.154 0.562 0.751 1.000 0.824 CA 1.592 18 residues pruned to eliminate duplicates Z: 30 21.473 2.058 0.459 0.673 0.897 0.655 CB 1.263 30 residues pruned to eliminate duplicates Z: 8 3.272 1.315 0.508 0.339 0.714 0.571 N 1.041 Z: 23 16.798 1.916 0.351 0.604 0.864 0.727 CB 1.451 23 residues pruned to eliminate duplicates Z: 8 11.664 1.740 0.657 0.769 1.000 0.429 CA 1.205 8 residues pruned to eliminate duplicates Z: 9 4.862 1.672 0.436 0.397 0.750 0.250 CB 1.064 9 residues pruned to eliminate duplicates Z: 11 5.693 1.475 0.384 0.394 0.900 0.500 CB 1.096 Z: 16 17.791 1.966 0.461 0.857 0.933 0.667 CA 1.262 16 residues pruned to eliminate duplicates Z: 10 16.443 2.033 0.506 0.828 0.889 0.667 CA 1.516 10 residues pruned to eliminate duplicates Z: 6 4.143 1.558 0.416 0.355 1.000 0.600 CB 0.982 Z: 9 7.568 1.720 0.498 0.623 1.000 0.750 CB 0.925 8 residues pruned to eliminate duplicates Z: 7 6.658 1.941 0.431 0.435 0.833 0.333 CB 1.256 7 residues pruned to eliminate duplicates Z: 30 24.521 1.961 0.533 0.647 0.966 0.724 CB 1.367 23 residues pruned to eliminate duplicates Z: 9 12.784 1.756 0.515 0.829 1.000 0.750 CB 1.278 9 residues pruned to eliminate duplicates Z: 6 9.818 2.052 0.169 0.742 1.000 1.000 CB 1.473 Z: 6 6.806 1.664 0.685 0.534 1.000 0.600 CB 1.050 5 residues pruned to eliminate duplicates Z: 33 25.164 2.033 0.444 0.513 0.906 0.688 CB 1.651 33 residues pruned to eliminate duplicates Z: 7 2.186 1.571 -0.362 0.731 0.833 0.833 CB 0.868 Z: 11 3.804 1.735 0.342 0.222 0.600 0.400 CB 1.194 11 residues pruned to eliminate duplicates Z: 15 7.077 1.510 0.698 0.469 0.786 0.643 CB 0.970 11 residues pruned to eliminate duplicates Z: 6 4.660 1.567 0.280 0.651 1.000 0.800 CB 0.903 Z: 7 4.395 1.747 -0.036 0.694 1.000 0.833 CB 0.892 Z: 8 10.813 1.852 0.657 0.677 1.000 0.429 CB 1.132 8 residues pruned to eliminate duplicates Z: 17 7.119 1.700 0.224 0.380 0.812 0.500 CB 1.197 17 residues pruned to eliminate duplicates Z: 7 3.323 1.722 0.139 0.430 0.833 0.500 CB 0.892 7 residues pruned to eliminate duplicates Z: 6 2.220 1.807 -0.253 0.236 0.800 0.400 CA 1.249 Z: 46 31.865 1.972 0.613 0.601 0.956 0.622 CB 1.420 51 residues pruned to eliminate duplicates Z: 8 3.617 1.728 0.091 0.574 0.857 0.429 CB 0.788 8 residues pruned to eliminate duplicates Z: 14 5.834 1.700 0.413 0.346 0.923 0.462 CB 0.862 14 residues pruned to eliminate duplicates Z: 16 26.532 2.195 0.590 0.910 1.000 0.733 CB 1.392 16 residues pruned to eliminate duplicates Z: 7 7.914 1.788 0.710 0.791 0.667 0.500 CB 1.227 7 residues pruned to eliminate duplicates Z: 23 16.987 2.094 0.411 0.593 0.864 0.727 CB 1.298 23 residues pruned to eliminate duplicates Z: 8 8.669 1.911 0.317 0.781 0.714 0.571 N 1.424 8 residues pruned to eliminate duplicates Z: 6 4.878 1.574 0.897 0.496 0.600 0.600 CB 1.222 6 residues pruned to eliminate duplicates Z: 11 6.814 1.760 0.436 0.359 0.900 0.400 CB 1.103 11 residues pruned to eliminate duplicates Z: 12 12.659 1.853 0.591 0.651 0.909 0.818 N 1.237 7 residues pruned to eliminate duplicates Z: 23 22.441 2.059 0.556 0.533 0.909 0.727 CB 1.589 23 residues pruned to eliminate duplicates Z: 9 22.703 2.221 0.534 0.894 1.000 0.500 CA 1.690 13 residues pruned to eliminate duplicates Z: 17 17.613 1.966 0.595 0.839 0.938 0.562 CB 1.119 17 residues pruned to eliminate duplicates Z: 8 13.689 1.838 0.857 0.888 0.857 0.571 CB 1.275 Z: 13 23.184 2.108 0.536 0.900 1.000 1.000 CA 1.476 13 residues pruned to eliminate duplicates Z: 9 5.140 1.684 -0.016 0.611 1.000 0.875 CB 0.986 Z: 15 23.207 2.118 0.598 0.834 0.929 0.786 CA 1.479 15 residues pruned to eliminate duplicates Z: 14 19.960 1.900 0.560 0.639 1.000 0.615 CA 1.640 14 residues pruned to eliminate duplicates Z: 11 7.515 1.731 0.424 0.369 0.900 0.700 CA 1.233 11 residues pruned to eliminate duplicates Z: 28 27.238 2.111 0.546 0.596 0.889 0.741 CB 1.648 34 residues pruned to eliminate duplicates Z: 22 23.773 2.098 0.370 0.725 1.000 0.714 CA 1.474 24 residues pruned to eliminate duplicates Z: 7 6.588 1.716 0.482 0.618 1.000 0.667 CB 0.946 6 residues pruned to eliminate duplicates Z: 15 20.517 1.993 0.498 0.907 1.000 0.857 CA 1.306 15 residues pruned to eliminate duplicates Z: 10 14.058 1.978 0.230 0.885 1.000 0.778 CB 1.391 10 residues pruned to eliminate duplicates Z: 8 4.143 1.626 0.447 0.254 0.857 0.429 CB 1.029 Z: 52 33.003 2.034 0.409 0.647 0.941 0.588 CB 1.493 54 residues pruned to eliminate duplicates Z: 15 12.547 1.870 0.371 0.472 0.929 0.429 CB 1.449 15 residues pruned to eliminate duplicates Z: 6 3.789 1.319 0.638 0.542 0.800 0.400 O 0.941 Z: 15 8.135 1.579 0.445 0.490 0.929 0.500 CB 1.036 Z: 7 2.291 1.598 -0.188 0.353 0.667 0.333 CB 1.268 Z: 14 24.506 2.103 0.840 0.866 0.923 0.538 CA 1.393 14 residues pruned to eliminate duplicates Z: 16 19.590 2.047 0.463 0.649 0.933 0.800 CB 1.575 16 residues pruned to eliminate duplicates Z: 6 2.718 1.371 0.320 0.429 0.800 0.600 O 0.903 Z: 10 4.310 1.317 0.546 0.460 0.889 0.333 CB 0.827 Z: 10 26.356 2.091 0.974 0.917 1.000 0.556 CB 1.502 9 residues pruned to eliminate duplicates Z: 6 2.896 1.596 -0.032 0.730 1.000 1.000 CB 0.682 Z: 7 2.911 1.494 0.289 0.380 1.000 0.667 CB 0.702 7 residues pruned to eliminate duplicates Z: 10 13.782 1.717 0.991 0.754 0.889 0.444 CB 1.205 10 residues pruned to eliminate duplicates Z: 10 18.468 2.075 0.685 0.873 0.889 0.778 N 1.442 10 residues pruned to eliminate duplicates Z: 6 3.589 1.513 0.154 0.664 0.800 0.600 CB 0.987 5 residues pruned to eliminate duplicates Z: 13 15.956 2.025 1.061 0.747 0.833 0.250 CB 1.062 13 residues pruned to eliminate duplicates Z: 9 4.133 1.410 0.228 0.438 0.875 0.500 CB 1.028 Z: 30 13.983 1.803 0.392 0.413 0.897 0.483 CB 1.263 30 residues pruned to eliminate duplicates Z: 7 2.568 1.240 0.731 0.341 0.667 0.667 N 0.871 Z: 9 15.305 2.029 0.341 0.890 1.000 0.750 CB 1.431 9 residues pruned to eliminate duplicates Z: 8 10.227 1.773 0.729 0.643 0.857 0.714 CB 1.287 7 residues pruned to eliminate duplicates Z: 25 19.674 2.003 0.446 0.540 0.875 0.667 CA 1.523 25 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 6.586 1.515 0.609 0.628 1.000 0.500 N 0.978 6 residues pruned to eliminate duplicates Z: 6 2.717 1.319 0.183 0.335 1.000 0.400 CB 0.933 Z: 6 3.337 1.478 0.511 0.350 0.600 0.400 N 1.311 Z: 6 3.092 1.634 0.064 0.279 0.800 0.600 CA 1.276 5 residues pruned to eliminate duplicates Z: 7 10.140 1.950 0.718 0.555 0.833 0.833 CB 1.406 7 residues pruned to eliminate duplicates Z: 6 11.210 1.997 0.320 0.791 1.000 1.000 CA 1.473 13 residues pruned to eliminate duplicates Z: 7 9.506 1.783 0.751 0.517 0.833 0.833 CB 1.466 7 residues pruned to eliminate duplicates Z: 9 13.447 1.757 0.810 0.706 1.000 0.625 CB 1.240 10 residues pruned to eliminate duplicates Z: 8 5.830 1.521 0.724 0.642 0.714 0.286 N 1.030 8 residues pruned to eliminate duplicates Z: 7 9.137 1.773 0.385 0.591 1.000 0.667 CB 1.392 7 residues pruned to eliminate duplicates Z: 7 7.671 1.908 0.303 0.576 0.833 0.833 CB 1.405 7 residues pruned to eliminate duplicates Z: 9 9.190 1.770 0.623 0.605 0.750 0.750 CB 1.364 9 residues pruned to eliminate duplicates Z: 10 9.653 1.794 0.550 0.613 0.778 0.667 CB 1.337 10 residues pruned to eliminate duplicates Z: 17 8.547 1.718 0.446 0.453 0.875 0.625 CB 1.031 28 residues pruned to eliminate duplicates Z: 15 11.142 1.709 0.570 0.568 0.857 0.714 CB 1.213 8 residues pruned to eliminate duplicates Z: 6 4.122 1.539 0.637 0.269 0.800 0.200 O 1.189 7 residues pruned to eliminate duplicates Z: 13 21.593 2.045 0.492 0.761 1.000 0.750 CB 1.619 13 residues pruned to eliminate duplicates Z: 12 11.177 1.914 0.303 0.479 1.000 0.545 CB 1.380 12 residues pruned to eliminate duplicates Z: 11 23.257 2.119 0.624 0.888 1.000 0.600 CA 1.540 11 residues pruned to eliminate duplicates Z: 15 17.359 1.912 0.543 0.730 0.929 0.643 CB 1.377 15 residues pruned to eliminate duplicates Z: 19 18.447 1.934 0.594 0.600 0.833 0.611 CB 1.539 19 residues pruned to eliminate duplicates Z: 14 13.288 1.901 0.645 0.744 0.846 0.462 CB 1.119 14 residues pruned to eliminate duplicates Z: 17 16.903 1.949 0.632 0.643 0.875 0.562 CB 1.329 17 residues pruned to eliminate duplicates Z: 11 22.401 2.098 0.772 0.864 0.900 0.700 CA 1.553 11 residues pruned to eliminate duplicates Z: 10 21.148 2.060 0.736 0.906 0.889 0.778 CA 1.577 10 residues pruned to eliminate duplicates Z: 16 16.624 1.909 0.694 0.657 0.800 0.400 CA 1.434 16 residues pruned to eliminate duplicates Z: 20 15.553 1.881 0.550 0.561 0.842 0.263 CB 1.370 20 residues pruned to eliminate duplicates Z: 11 17.769 1.950 1.215 0.805 0.800 0.500 CB 1.246 11 residues pruned to eliminate duplicates Z: 12 7.302 1.746 0.416 0.393 0.818 0.364 CB 1.219 8 residues pruned to eliminate duplicates Z: 6 5.728 1.637 0.499 0.370 1.000 0.800 CB 1.201 6 residues pruned to eliminate duplicates Z: 8 8.642 1.973 0.512 0.489 1.000 0.286 CB 1.107 12 residues pruned to eliminate duplicates Z: 12 18.704 1.884 0.666 0.855 0.909 0.545 CB 1.459 12 residues pruned to eliminate duplicates Z: 12 17.997 1.877 0.598 0.828 0.909 0.545 CA 1.499 12 residues pruned to eliminate duplicates Z: 15 16.287 1.761 0.631 0.654 1.000 0.571 CB 1.313 10 residues pruned to eliminate duplicates Z: 12 20.188 1.880 0.640 0.873 1.000 0.636 CB 1.437 12 residues pruned to eliminate duplicates Z: 10 17.365 2.039 0.644 0.764 0.889 0.667 CA 1.536 10 residues pruned to eliminate duplicates Z: 16 15.860 1.672 0.675 0.691 0.933 0.600 CA 1.315 16 residues pruned to eliminate duplicates Z: 16 16.647 1.736 0.785 0.672 0.933 0.667 CB 1.268 16 residues pruned to eliminate duplicates Z: 10 13.064 2.001 0.624 0.661 0.889 0.556 CB 1.298 10 residues pruned to eliminate duplicates Z: 12 16.974 1.836 0.993 0.659 1.000 0.636 CB 1.206 12 residues pruned to eliminate duplicates Z: 13 15.682 1.795 0.870 0.683 1.000 0.750 CB 1.140 13 residues pruned to eliminate duplicates Z: 31 21.758 2.070 0.276 0.679 0.933 0.733 CB 1.367 31 residues pruned to eliminate duplicates Z: 24 14.297 1.906 0.391 0.600 0.826 0.652 CB 1.236 24 residues pruned to eliminate duplicates Z: 28 21.606 2.067 0.440 0.693 0.963 0.778 CB 1.215 26 residues pruned to eliminate duplicates Z: 6 2.360 1.398 0.213 0.267 0.800 0.200 CA 1.014 6 residues pruned to eliminate duplicates Z: 31 25.474 2.071 0.531 0.650 0.967 0.833 CB 1.319 33 residues pruned to eliminate duplicates Z: 18 23.663 2.200 0.437 0.812 1.000 0.824 CB 1.384 18 residues pruned to eliminate duplicates Z: 33 19.744 2.047 0.292 0.597 0.938 0.781 CB 1.283 33 residues pruned to eliminate duplicates Z: 24 19.506 2.160 0.294 0.644 0.957 0.652 CB 1.329 24 residues pruned to eliminate duplicates Z: 30 23.535 2.112 0.337 0.665 1.000 0.655 CB 1.328 30 residues pruned to eliminate duplicates Z: 15 15.765 2.219 0.205 0.861 0.929 0.643 CB 1.248 15 residues pruned to eliminate duplicates Z: 32 21.751 2.057 0.395 0.615 0.968 0.581 CB 1.261 32 residues pruned to eliminate duplicates Z: 34 22.045 2.080 0.392 0.589 0.970 0.636 CB 1.255 34 residues pruned to eliminate duplicates Z: 25 24.874 2.192 0.502 0.751 0.958 0.875 CB 1.287 25 residues pruned to eliminate duplicates Z: 16 21.753 2.137 0.462 0.871 1.000 0.867 CB 1.311 16 residues pruned to eliminate duplicates Z: 24 22.872 2.175 0.409 0.699 0.957 0.783 CB 1.357 24 residues pruned to eliminate duplicates Z: 31 22.292 2.055 0.480 0.633 0.933 0.667 CB 1.265 31 residues pruned to eliminate duplicates Z: 25 20.874 2.119 0.507 0.597 0.958 0.625 CB 1.269 25 residues pruned to eliminate duplicates Z: 25 18.451 2.123 0.347 0.657 0.917 0.583 CB 1.242 25 residues pruned to eliminate duplicates Z: 29 21.014 2.142 0.539 0.514 0.893 0.607 CB 1.331 29 residues pruned to eliminate duplicates Z: 51 33.927 2.130 0.544 0.566 0.920 0.640 CB 1.488 51 residues pruned to eliminate duplicates Z: 49 39.925 2.174 0.629 0.567 0.958 0.667 CB 1.591 49 residues pruned to eliminate duplicates Z: 6 4.051 1.420 0.433 0.421 1.000 0.800 CA 0.966 6 residues pruned to eliminate duplicates Z: 27 18.421 1.988 0.570 0.382 0.885 0.538 CB 1.483 27 residues pruned to eliminate duplicates Z: 28 23.406 2.052 0.607 0.474 0.889 0.556 CB 1.578 28 residues pruned to eliminate duplicates Z: 28 21.887 2.087 0.598 0.519 0.852 0.667 CB 1.455 28 residues pruned to eliminate duplicates Z: 29 24.831 2.035 0.557 0.493 0.929 0.571 CB 1.606 29 residues pruned to eliminate duplicates Z: 22 20.308 2.085 0.486 0.518 0.905 0.524 CB 1.553 22 residues pruned to eliminate duplicates Z: 30 25.546 2.085 0.492 0.579 0.862 0.586 CB 1.639 30 residues pruned to eliminate duplicates Z: 32 22.517 2.080 0.562 0.487 0.806 0.516 CB 1.563 32 residues pruned to eliminate duplicates Z: 25 25.837 2.099 0.561 0.603 0.917 0.667 CA 1.592 25 residues pruned to eliminate duplicates Z: 29 26.194 2.069 0.646 0.547 0.893 0.679 CB 1.556 29 residues pruned to eliminate duplicates Z: 28 24.444 2.093 0.504 0.520 0.889 0.741 CB 1.650 28 residues pruned to eliminate duplicates Z: 25 28.736 2.142 0.613 0.596 0.917 0.750 CB 1.689 25 residues pruned to eliminate duplicates Z: 28 26.046 2.071 0.656 0.541 0.889 0.704 CB 1.580 28 residues pruned to eliminate duplicates Z: 29 26.559 2.075 0.645 0.549 0.893 0.571 CB 1.570 29 residues pruned to eliminate duplicates Z: 34 30.469 2.062 0.585 0.589 0.879 0.576 CA 1.696 34 residues pruned to eliminate duplicates Z: 37 23.004 2.029 0.579 0.476 0.806 0.500 CB 1.522 37 residues pruned to eliminate duplicates Z: 13 3.285 1.663 0.349 0.242 0.583 0.250 CB 0.977 Z: 13 13.710 2.022 0.415 0.656 0.750 0.583 CB 1.595 26 residues pruned to eliminate duplicates Z: 21 9.690 1.924 0.205 0.490 0.700 0.500 CA 1.348 21 residues pruned to eliminate duplicates Z: 11 16.365 2.115 0.308 0.762 0.900 0.800 CB 1.647 11 residues pruned to eliminate duplicates Z: 11 20.053 2.117 0.611 0.818 0.900 0.800 CB 1.567 11 residues pruned to eliminate duplicates Z: 12 12.556 1.908 0.612 0.556 0.909 0.636 CB 1.282 12 residues pruned to eliminate duplicates Z: 36 20.696 1.910 0.736 0.513 0.771 0.486 CB 1.350 36 residues pruned to eliminate duplicates Z: 13 17.737 2.016 0.714 0.669 0.833 0.500 CB 1.521 13 residues pruned to eliminate duplicates Z: 42 31.616 2.045 0.632 0.570 0.902 0.634 CB 1.532 39 residues pruned to eliminate duplicates Z: 11 19.451 2.040 0.943 0.840 0.900 0.400 CB 1.287 11 residues pruned to eliminate duplicates Z: 13 21.699 1.946 0.939 0.715 0.917 0.583 CB 1.492 12 residues pruned to eliminate duplicates Z: 11 24.129 2.099 1.033 0.804 0.900 0.600 CB 1.523 11 residues pruned to eliminate duplicates Z: 40 26.757 2.031 0.684 0.508 0.846 0.487 CB 1.470 40 residues pruned to eliminate duplicates Z: 15 8.658 1.690 0.389 0.451 0.857 0.500 CB 1.209 15 residues pruned to eliminate duplicates Z: 11 11.728 1.974 0.505 0.674 0.900 0.500 CA 1.182 11 residues pruned to eliminate duplicates Z: 10 11.282 1.913 0.482 0.609 1.000 0.556 CA 1.197 10 residues pruned to eliminate duplicates Z: 8 14.603 2.030 0.470 0.785 1.000 0.571 CA 1.439 12 residues pruned to eliminate duplicates Z: 7 14.670 2.181 0.659 0.872 0.833 0.667 N 1.448 7 residues pruned to eliminate duplicates Z: 8 11.617 2.001 0.568 0.826 0.857 0.571 CA 1.231 8 residues pruned to eliminate duplicates Z: 10 13.234 1.924 0.621 0.590 1.000 0.444 CA 1.297 10 residues pruned to eliminate duplicates Z: 9 13.799 1.717 0.731 0.873 1.000 0.500 CA 1.195 9 residues pruned to eliminate duplicates Z: 25 29.524 2.132 0.665 0.588 0.958 0.708 CA 1.629 25 residues pruned to eliminate duplicates Z: 30 20.487 1.949 0.573 0.438 0.897 0.552 CB 1.475 30 residues pruned to eliminate duplicates Z: 11 16.322 1.902 0.957 0.515 0.900 0.600 CA 1.518 11 residues pruned to eliminate duplicates Z: 25 28.630 2.129 0.654 0.565 0.958 0.625 CB 1.625 25 residues pruned to eliminate duplicates Z: 26 27.479 2.107 0.600 0.543 0.960 0.720 CA 1.628 26 residues pruned to eliminate duplicates Z: 25 25.795 2.152 0.487 0.551 0.958 0.750 CA 1.634 25 residues pruned to eliminate duplicates Z: 27 31.234 2.069 0.826 0.526 0.962 0.692 CB 1.644 27 residues pruned to eliminate duplicates Z: 26 25.941 2.099 0.583 0.542 0.920 0.720 CA 1.629 26 residues pruned to eliminate duplicates Z: 14 15.686 1.957 0.635 0.520 0.923 0.615 CA 1.443 14 residues pruned to eliminate duplicates Z: 13 22.713 2.040 0.842 0.569 1.000 0.500 CB 1.632 13 residues pruned to eliminate duplicates Z: 19 19.779 2.022 0.497 0.461 1.000 0.611 CA 1.604 19 residues pruned to eliminate duplicates Z: 16 20.712 2.023 0.720 0.512 0.933 0.733 CA 1.627 16 residues pruned to eliminate duplicates Z: 25 27.234 2.121 0.604 0.547 0.958 0.625 CA 1.628 25 residues pruned to eliminate duplicates Z: 29 25.232 1.969 0.593 0.518 0.964 0.571 CB 1.548 29 residues pruned to eliminate duplicates Z: 46 35.089 2.121 0.484 0.558 0.956 0.711 CA 1.643 46 residues pruned to eliminate duplicates Z: 19 21.854 2.065 0.574 0.549 0.944 0.667 CA 1.600 19 residues pruned to eliminate duplicates Z: 26 30.016 2.140 0.665 0.544 0.960 0.760 CB 1.681 26 residues pruned to eliminate duplicates Z: 27 26.980 2.107 0.687 0.548 0.846 0.654 CA 1.679 27 residues pruned to eliminate duplicates Z: 54 31.971 2.001 0.495 0.512 0.925 0.698 CB 1.569 54 residues pruned to eliminate duplicates Z: 27 26.109 2.084 0.646 0.513 0.885 0.615 CA 1.667 27 residues pruned to eliminate duplicates Z: 63 29.036 1.950 0.536 0.454 0.855 0.629 CB 1.509 63 residues pruned to eliminate duplicates Z: 27 22.635 2.054 0.590 0.503 0.885 0.654 CA 1.532 27 residues pruned to eliminate duplicates Z: 26 25.056 2.109 0.537 0.544 0.920 0.720 CA 1.610 26 residues pruned to eliminate duplicates Z: 27 20.502 2.076 0.413 0.423 0.885 0.615 CA 1.678 27 residues pruned to eliminate duplicates Z: 52 24.769 1.958 0.370 0.510 0.902 0.529 CA 1.420 52 residues pruned to eliminate duplicates Z: 19 12.248 1.848 0.359 0.458 0.833 0.556 CB 1.439 19 residues pruned to eliminate duplicates Z: 34 25.424 2.054 0.465 0.494 0.939 0.576 CB 1.576 34 residues pruned to eliminate duplicates Z: 45 34.107 2.113 0.433 0.604 0.932 0.727 CB 1.651 45 residues pruned to eliminate duplicates Z: 19 17.742 2.091 0.264 0.612 0.944 0.722 CA 1.507 19 residues pruned to eliminate duplicates Z: 39 18.925 1.931 0.362 0.404 0.868 0.526 CB 1.486 39 residues pruned to eliminate duplicates Z: 60 34.849 2.029 0.516 0.533 0.915 0.610 CB 1.560 60 residues pruned to eliminate duplicates Z: 21 18.173 2.037 0.337 0.616 0.850 0.800 CB 1.573 21 residues pruned to eliminate duplicates Z: 52 28.180 2.011 0.456 0.495 0.902 0.588 CB 1.501 52 residues pruned to eliminate duplicates Z: 32 28.534 2.092 0.499 0.654 1.000 0.645 CB 1.416 32 residues pruned to eliminate duplicates Z: 59 34.742 2.064 0.512 0.526 0.914 0.621 CB 1.559 59 residues pruned to eliminate duplicates Z: 36 24.403 1.965 0.463 0.552 0.914 0.714 CB 1.492 36 residues pruned to eliminate duplicates Z: 22 22.466 2.032 0.456 0.662 0.857 0.714 CA 1.663 22 residues pruned to eliminate duplicates Z: 61 32.481 2.048 0.467 0.506 0.917 0.650 CB 1.514 61 residues pruned to eliminate duplicates Z: 44 29.010 2.018 0.558 0.522 0.907 0.628 CB 1.518 44 residues pruned to eliminate duplicates Z: 12 16.540 2.166 0.321 0.709 0.909 0.727 CA 1.586 12 residues pruned to eliminate duplicates Z: 32 27.211 2.091 0.494 0.605 0.935 0.710 CB 1.513 32 residues pruned to eliminate duplicates Z: 30 20.385 1.956 0.461 0.521 0.897 0.517 CB 1.447 30 residues pruned to eliminate duplicates Z: 14 17.786 2.065 0.442 0.657 0.846 0.769 N 1.692 14 residues pruned to eliminate duplicates Z: 33 27.765 2.060 0.503 0.587 0.969 0.562 CB 1.506 33 residues pruned to eliminate duplicates Z: 36 25.462 2.008 0.479 0.531 0.914 0.629 CB 1.537 36 residues pruned to eliminate duplicates Z: 31 29.292 2.133 0.503 0.615 0.967 0.700 CB 1.547 31 residues pruned to eliminate duplicates Z: 33 24.957 2.004 0.642 0.506 0.875 0.531 CA 1.522 33 residues pruned to eliminate duplicates Z: 51 29.676 2.024 0.443 0.498 0.920 0.600 CA 1.564 51 residues pruned to eliminate duplicates Z: 27 22.347 2.029 0.430 0.556 0.962 0.577 CB 1.487 27 residues pruned to eliminate duplicates Z: 33 22.620 2.031 0.394 0.559 0.906 0.562 CB 1.472 33 residues pruned to eliminate duplicates Z: 32 27.442 2.069 0.673 0.587 0.935 0.516 CB 1.401 32 residues pruned to eliminate duplicates Z: 52 31.216 2.057 0.448 0.601 0.863 0.569 CB 1.546 52 residues pruned to eliminate duplicates Z: 13 12.523 2.011 0.563 0.476 0.917 0.333 CB 1.285 13 residues pruned to eliminate duplicates Z: 19 9.814 1.830 0.395 0.424 0.778 0.222 CB 1.262 19 residues pruned to eliminate duplicates Z: 32 25.850 2.092 0.486 0.561 0.935 0.581 CB 1.505 32 residues pruned to eliminate duplicates Z: 16 14.568 1.833 0.741 0.472 0.867 0.400 CB 1.399 16 residues pruned to eliminate duplicates Z: 37 23.595 1.983 0.387 0.562 0.944 0.611 CB 1.426 37 residues pruned to eliminate duplicates Z: 45 28.006 2.046 0.572 0.588 0.841 0.545 CB 1.435 45 residues pruned to eliminate duplicates Z: 20 20.718 2.034 0.574 0.667 0.895 0.632 CA 1.422 20 residues pruned to eliminate duplicates Z: 32 24.041 2.043 0.538 0.617 0.903 0.645 CA 1.363 32 residues pruned to eliminate duplicates Z: 17 25.324 2.218 0.575 0.764 0.938 0.875 CA 1.529 17 residues pruned to eliminate duplicates Z: 19 26.598 2.118 0.572 0.749 1.000 0.722 CA 1.509 19 residues pruned to eliminate duplicates Z: 19 28.913 2.159 0.590 0.743 1.000 0.778 CA 1.597 19 residues pruned to eliminate duplicates Z: 20 26.600 2.134 0.553 0.718 1.000 0.632 CB 1.511 20 residues pruned to eliminate duplicates Z: 20 26.607 2.144 0.617 0.672 0.947 0.579 CB 1.586 20 residues pruned to eliminate duplicates Z: 18 30.669 2.196 0.636 0.763 1.000 0.765 CA 1.640 18 residues pruned to eliminate duplicates Z: 19 28.589 2.147 0.844 0.646 0.944 0.667 CA 1.572 19 residues pruned to eliminate duplicates Z: 18 25.738 2.182 0.797 0.638 0.941 0.471 CA 1.486 18 residues pruned to eliminate duplicates Z: 19 25.083 2.137 0.687 0.637 0.944 0.500 CA 1.528 19 residues pruned to eliminate duplicates Z: 18 30.678 2.163 0.881 0.735 0.882 0.412 CA 1.678 18 residues pruned to eliminate duplicates Z: 18 27.895 2.172 0.758 0.741 0.882 0.647 CB 1.619 18 residues pruned to eliminate duplicates Z: 18 29.216 2.142 1.008 0.697 0.941 0.471 CB 1.463 18 residues pruned to eliminate duplicates Z: 18 32.855 2.178 0.869 0.732 1.000 0.765 CB 1.589 18 residues pruned to eliminate duplicates Z: 19 32.053 2.157 0.873 0.731 0.944 0.389 CB 1.608 20 residues pruned to eliminate duplicates Z: 13 27.615 2.290 0.714 0.842 0.917 0.667 CA 1.652 14 residues pruned to eliminate duplicates Z: 15 22.191 2.137 0.851 0.766 0.929 0.643 CA 1.275 15 residues pruned to eliminate duplicates Z: 16 19.689 2.067 0.646 0.738 0.867 0.533 CA 1.393 16 residues pruned to eliminate duplicates Z: 26 22.396 2.016 0.499 0.601 0.960 0.680 CA 1.402 26 residues pruned to eliminate duplicates Z: 23 29.523 2.069 0.712 0.683 1.000 0.636 CB 1.502 22 residues pruned to eliminate duplicates Z: 12 26.418 2.331 0.637 0.904 1.000 0.727 CA 1.487 12 residues pruned to eliminate duplicates Z: 20 26.299 2.185 0.693 0.708 0.895 0.526 CA 1.509 20 residues pruned to eliminate duplicates Z: 25 20.417 1.990 0.600 0.571 0.875 0.500 CB 1.398 25 residues pruned to eliminate duplicates Z: 22 27.085 2.091 0.585 0.696 1.000 0.524 CB 1.490 22 residues pruned to eliminate duplicates Z: 23 23.494 2.044 0.723 0.586 0.864 0.545 CA 1.517 23 residues pruned to eliminate duplicates Z: 24 26.265 2.066 0.806 0.647 0.870 0.609 CB 1.473 24 residues pruned to eliminate duplicates Z: 12 20.741 2.278 0.953 0.872 0.727 0.364 CA 1.409 12 residues pruned to eliminate duplicates Z: 12 28.736 2.324 0.944 0.893 0.909 0.636 CA 1.515 12 residues pruned to eliminate duplicates Z: 13 8.507 1.846 0.234 0.492 0.833 0.583 CB 1.304 13 residues pruned to eliminate duplicates Z: 11 9.508 2.006 0.297 0.557 0.900 0.800 CB 1.215 11 residues pruned to eliminate duplicates Z: 15 9.016 1.869 0.481 0.408 0.786 0.500 CA 1.221 15 residues pruned to eliminate duplicates Z: 10 9.104 2.129 0.157 0.565 0.778 0.667 CA 1.488 12 residues pruned to eliminate duplicates Z: 6 2.038 1.471 0.303 0.213 0.800 0.200 N 0.833 6 residues pruned to eliminate duplicates Z: 13 10.636 1.935 0.353 0.474 0.917 0.583 CB 1.314 13 residues pruned to eliminate duplicates Z: 21 13.467 1.869 0.381 0.487 0.850 0.600 CB 1.390 21 residues pruned to eliminate duplicates Z: 25 17.315 1.929 0.524 0.497 0.875 0.625 CB 1.378 25 residues pruned to eliminate duplicates Z: 11 11.584 1.599 0.859 0.748 0.900 0.500 N 1.097 11 residues pruned to eliminate duplicates Z: 23 12.031 1.791 0.378 0.496 0.864 0.545 CB 1.208 23 residues pruned to eliminate duplicates Z: 7 8.542 2.038 0.598 0.721 0.667 0.500 CB 1.316 7 residues pruned to eliminate duplicates Z: 10 8.083 2.021 0.303 0.406 0.778 0.444 CB 1.452 10 residues pruned to eliminate duplicates Z: 17 10.993 1.894 0.403 0.408 0.812 0.562 CB 1.402 17 residues pruned to eliminate duplicates Z: 14 10.216 1.905 0.369 0.391 0.846 0.308 CB 1.442 14 residues pruned to eliminate duplicates Z: 14 12.085 1.989 0.476 0.487 0.846 0.462 CB 1.367 14 residues pruned to eliminate duplicates Z: 16 13.028 1.931 0.417 0.429 0.867 0.533 CB 1.527 16 residues pruned to eliminate duplicates Z: 15 13.445 1.934 0.439 0.441 0.929 0.500 CB 1.478 15 residues pruned to eliminate duplicates Z: 14 10.172 1.958 0.241 0.437 0.846 0.615 CB 1.466 14 residues pruned to eliminate duplicates Z: 15 10.286 1.912 0.246 0.431 0.857 0.571 CB 1.446 15 residues pruned to eliminate duplicates Z: 16 9.988 1.875 0.421 0.454 0.800 0.467 CB 1.269 16 residues pruned to eliminate duplicates Z: 15 14.056 1.941 0.433 0.518 0.929 0.571 CB 1.429 15 residues pruned to eliminate duplicates Z: 19 28.051 2.123 0.649 0.741 1.000 0.778 CB 1.521 20 residues pruned to eliminate duplicates Z: 16 24.415 2.022 0.695 0.869 1.000 0.800 CA 1.344 16 residues pruned to eliminate duplicates Z: 20 22.431 2.092 0.577 0.785 0.895 0.737 CB 1.357 19 residues pruned to eliminate duplicates Z: 16 22.726 2.040 0.608 0.822 1.000 0.800 CA 1.353 16 residues pruned to eliminate duplicates Z: 20 25.033 2.085 0.564 0.774 1.000 0.632 CB 1.383 20 residues pruned to eliminate duplicates Z: 17 20.217 2.006 0.444 0.856 1.000 0.750 CB 1.287 17 residues pruned to eliminate duplicates Z: 22 24.740 2.023 0.732 0.718 0.952 0.619 CB 1.328 22 residues pruned to eliminate duplicates Z: 20 27.075 2.093 0.721 0.768 1.000 0.474 CB 1.360 20 residues pruned to eliminate duplicates Z: 19 27.346 2.101 0.692 0.743 0.944 0.722 CB 1.544 19 residues pruned to eliminate duplicates Z: 22 19.348 1.916 0.537 0.633 0.905 0.476 CB 1.399 22 residues pruned to eliminate duplicates Z: 22 25.803 2.015 0.689 0.747 0.952 0.714 CB 1.392 22 residues pruned to eliminate duplicates Z: 22 27.546 1.993 0.808 0.739 0.952 0.667 CB 1.414 22 residues pruned to eliminate duplicates Z: 25 19.983 2.000 0.404 0.678 0.917 0.583 CA 1.346 25 residues pruned to eliminate duplicates Z: 20 27.288 2.097 0.641 0.763 1.000 0.579 CB 1.440 20 residues pruned to eliminate duplicates Z: 20 25.598 2.097 0.654 0.763 0.947 0.579 CB 1.415 20 residues pruned to eliminate duplicates Z: 22 22.927 2.012 0.496 0.711 1.000 0.571 CB 1.373 22 residues pruned to eliminate duplicates Z: 14 20.764 2.148 0.592 0.690 1.000 0.769 CA 1.416 14 residues pruned to eliminate duplicates Z: 29 19.935 1.830 0.556 0.597 0.929 0.464 CB 1.299 29 residues pruned to eliminate duplicates Z: 31 26.901 1.992 0.672 0.710 0.967 0.633 CB 1.261 31 residues pruned to eliminate duplicates Z: 32 28.265 1.992 0.553 0.714 0.968 0.677 CB 1.397 32 residues pruned to eliminate duplicates Z: 31 20.835 1.940 0.350 0.619 1.000 0.633 CA 1.299 31 residues pruned to eliminate duplicates Z: 25 24.005 2.031 0.531 0.695 0.958 0.750 CA 1.376 25 residues pruned to eliminate duplicates Z: 25 20.001 2.003 0.548 0.606 0.958 0.625 CA 1.242 25 residues pruned to eliminate duplicates Z: 12 9.554 1.840 0.410 0.610 0.909 0.545 CB 1.100 12 residues pruned to eliminate duplicates Z: 10 8.814 1.859 0.385 0.570 1.000 0.667 CA 1.067 19 residues pruned to eliminate duplicates Z: 28 19.108 1.959 0.553 0.599 0.852 0.630 CA 1.291 28 residues pruned to eliminate duplicates Z: 10 9.369 1.843 0.687 0.677 0.778 0.778 CA 1.097 Z: 9 9.187 1.648 0.738 0.674 0.875 0.625 CA 1.104 10 residues pruned to eliminate duplicates Z: 7 18.763 1.982 0.934 0.855 1.000 0.833 CB 1.475 9 residues pruned to eliminate duplicates 320 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 8 D: 14 E: 6 F: 6 G: 19 H: 8 I: 17 J: 64 K: 8 L: 22 M: 26 N: 103 O: 6 CC for partial structure against native data = 28.66 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 20 used as input for final density modification = 0.300, Contrast = 0.471, Connect. = 0.682 for dens.mod. cycle 1 = 0.300, Contrast = 0.534, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.603, Connect. = 0.740 for dens.mod. cycle 3 = 0.300, Contrast = 0.599, Connect. = 0.742 for dens.mod. cycle 4 = 0.300, Contrast = 0.600, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.599, Connect. = 0.746 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.748 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.750 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.751 for dens.mod. cycle 9 = 0.300, Contrast = 0.599, Connect. = 0.752 for dens.mod. cycle 10 TimeTaking 510.57